#########################################################################
#									#
#		THIS IS AN EXAMPLE OF A CIF 				#
#		PRODUCED BY THE CRYSTALS PROGRAM			#
#									#
#     Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. & 	#
#     Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.			#
#									#
#########################################################################


data_I

_audit_creation_method     CRYSTALS_ver_14.10
_chemical_name_systematic 'tetrakis(4-methylpentyl)azanium bromide'
_chemical_name_common     'tetraisohexylammonium bromide'
_chemical_formula_moiety    'C24 H52 N +, Br -'
_chemical_formula_sum       'C24 H52 Br1 N1'
_chemical_formula_iupac     'C24 H52 N + , Br -'
_chemical_formula_weight     434.59
_chemical_melting_point     .
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'P 32 2 1'
_symmetry_space_group_name_Hall     'P 32 2"'

loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-y,x-y,z+2/3'
    '-x+y,-x,z+1/3'
    'y,x,-z'
    'x-y,-y,-z+1/3'
    '-x,-x+y,-z+2/3'

_cell_length_a     15.12762(13)
_cell_length_b     15.12762(13)
_cell_length_c     21.0223(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     4166.31(6)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     47154
_cell_measurement_theta_min     3
_cell_measurement_theta_max     76
_cell_measurement_temperature     100
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.150
_exptl_crystal_size_mid     0.140
_exptl_crystal_size_min     0.070
_exptl_crystal_density_diffrn     1.039
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1428
_exptl_absorpt_coefficient_mu     2.040
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis PRO; Agilent, 2011)'
_exptl_absorpt_correction_T_min     0.57
_exptl_absorpt_correction_T_max     0.87
_diffrn_ambient_temperature     100
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type
'Oxford SuperNova Dual diffractometer with Cu at zero and Atlas detector'
_diffrn_measurement_device     'Area'
_diffrn_measurement_method     ω
_diffrn_reflns_number     89102
_diffrn_reflns_av_R_equivalents     0.033
_diffrn_reflns_theta_min     3.374
_diffrn_reflns_theta_max     76.444
_diffrn_reflns_theta_full     74.915
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     ?
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_reflns_number_total     5781
_reflns_number_gt     5591
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0418
_refine_ls_R_factor_gt     0.0406
_refine_ls_wR_factor_all     0.1144
_refine_ls_wR_factor_gt     0.1127
_refine_ls_wR_factor_ref     0.1144
_refine_ls_goodness_of_fit_ref     1.0184
_refine_ls_number_reflns     5781
_refine_ls_number_parameters     347
_refine_ls_number_restraints     648
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
;
Method = Modified Sheldrick
w = 1/[σ²(F²) + (0.07P)² + 1.86P], where P = [max(Fo²,0) + 2Fc²]/3
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_refine_ls_shift/su_max     0.0017965
_refine_ls_shift/su_mean     0.0001970
_refine_diff_density_max     0.46
_refine_diff_density_min     -0.60
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details     'Flack (1983), with 2550 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.02(2)

loop_
    _atom_type_symbol
    _atom_type_scat_Cromer_Mann_a1
    _atom_type_scat_Cromer_Mann_a2
    _atom_type_scat_Cromer_Mann_a3
    _atom_type_scat_Cromer_Mann_a4
    _atom_type_scat_Cromer_Mann_b1
    _atom_type_scat_Cromer_Mann_b2
    _atom_type_scat_Cromer_Mann_b3
    _atom_type_scat_Cromer_Mann_b4
    _atom_type_scat_Cromer_Mann_c
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C 2.3100 1.0200 1.5886 0.8650 20.8439 10.2075 0.5687 51.6512 
0.2156 0.0181 0.0091
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.4930 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7998 
0.0030 0.0000 0.0000
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 
-11.5290 0.0311 0.0180
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br 17.1789 5.2358 5.6377 3.9851 2.1723 16.5796 0.2609 41.4328 
2.9557 -0.6763 1.2805
'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_computing_data_collection     'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement     'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction      'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution  'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)'
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.84883(2) 0.52844(3) 0.717967(14) 0.0586 Uani 1.0000 . .
    N N1 0.58314(17) 0.42813(17) 0.59778(10) 0.0477 Uani 1.0000 . .
    C C11 0.6075(2) 0.5377(2) 0.58712(13) 0.0444 Uani 1.0000 . .
    C C12 0.7107(3) 0.6197(3) 0.61083(15) 0.0522 Uani 1.0000 . .
    C C13 0.7231(3) 0.7247(3) 0.60029(16) 0.0575 Uani 1.0000 . .
    C C14 0.8319(3) 0.8127(3) 0.6049(2) 0.0693 Uani 1.0000 . .
    C C15 0.8375(4) 0.9134(3) 0.5887(2) 0.0865 Uani 1.0000 . .
    C C16 0.8813(4) 0.8186(4) 0.6674(2) 0.0882 Uani 1.0000 . .
    C C21 0.48075(19) 0.36059(19) 0.56525(13) 0.0497 Uani 1.0000 . .
    C C22 0.4396(2) 0.2465(2) 0.57012(17) 0.0639 Uani 1.0000 . .
    C C230 0.3396(6) 0.1876(3) 0.5320(3) 0.0850 Uani 0.264(6) 2 1
    C C240 0.2447(6) 0.1109(7) 0.5701(6) 0.1048 Uani 0.264(6) 2 1
    C C250 0.1505(9) 0.0523(12) 0.5286(9) 0.0956 Uani 0.264(6) 2 1
    C C260 0.2639(9) 0.0385(8) 0.6111(6) 0.0736 Uani 0.264(6) 2 1
    C C231 0.3306(3) 0.1886(3) 0.5481(2) 0.0636 Uani 0.736(6) 2 2
    C C241 0.2840(3) 0.0730(3) 0.54182(17) 0.0807 Uani 0.736(6) 2 2
    C C251 0.1716(5) 0.0189(4) 0.5282(4) 0.1155 Uani 0.736(6) 2 2
    C C261 0.3419(5) 0.0424(4) 0.4931(3) 0.0985 Uani 0.736(6) 2 2
    C C31 0.6669(2) 0.4119(2) 0.57056(12) 0.0533 Uani 1.0000 . .
    C C32 0.6922(2) 0.4401(3) 0.50165(12) 0.0573 Uani 1.0000 . .
    C C33 0.7771(2) 0.4205(3) 0.48023(14) 0.0715 Uani 1.0000 . .
    C C340 0.7887(7) 0.4140(9) 0.4087(3) 0.0943 Uani 0.236(13) 3 1
    C C350 0.8913(13) 0.426(2) 0.3900(4) 0.1020 Uani 0.236(13) 3 1
    C C360 0.7658(17) 0.4868(16) 0.3711(5) 0.0947 Uani 0.236(13) 3 1
    C C341 0.8034(3) 0.4362(4) 0.41078(19) 0.0879 Uani 0.764(13) 3 2
    C C351 0.8835(5) 0.4080(6) 0.3922(2) 0.0975 Uani 0.764(13) 3 2
    C C361 0.8320(7) 0.5399(6) 0.3885(3) 0.1073 Uani 0.764(13) 3 2
    C C41 0.57975(19) 0.4075(3) 0.66861(12) 0.0573 Uani 1.0000 . .
    C C421 0.4945(5) 0.3997(6) 0.70202(18) 0.0495 Uani 0.464(7) 4 1
    C C431 0.4851(4) 0.3510(4) 0.7667(2) 0.0517 Uani 0.464(7) 4 1
    C C441 0.4190(3) 0.3635(3) 0.81380(17) 0.0487 Uani 0.464(7) 4 1
    C C451 0.4203(5) 0.3202(7) 0.8782(3) 0.0669 Uani 0.464(7) 4 1
    C C461 0.3112(5) 0.3226(6) 0.7903(3) 0.0543 Uani 0.464(7) 4 1
    C C420 0.5194(5) 0.4486(6) 0.71066(19) 0.0594 Uani 0.536(7) 4 2
    C C430 0.5004(4) 0.4036(5) 0.7773(2) 0.0784 Uani 0.536(7) 4 2
    C C440 0.4079(4) 0.2974(5) 0.7851(2) 0.0850 Uani 0.536(7) 4 2
    C C450 0.3975(6) 0.2552(8) 0.8526(4) 0.1024 Uani 0.536(7) 4 2
    C C460 0.3091(5) 0.2911(7) 0.7631(4) 0.0871 Uani 0.536(7) 4 2
    H H111 0.5541 0.5469 0.6065 0.0670 Uiso 1.0000 . .
    H H112 0.6025 0.5459 0.5423 0.0656 Uiso 1.0000 . .
    H H121 0.7155 0.6065 0.6566 0.0791 Uiso 1.0000 . .
    H H122 0.7645 0.6133 0.5887 0.0793 Uiso 1.0000 . .
    H H131 0.6871 0.7353 0.6356 0.0859 Uiso 1.0000 . .
    H H132 0.6903 0.7264 0.5619 0.0854 Uiso 1.0000 . .
    H H141 0.8719 0.8002 0.5737 0.1021 Uiso 1.0000 . .
    H H151 0.9082 0.9703 0.5916 0.1558 Uiso 1.0000 . .
    H H152 0.7966 0.9245 0.6208 0.1561 Uiso 1.0000 . .
    H H153 0.8094 0.9098 0.5469 0.1558 Uiso 1.0000 . .
    H H161 0.9493 0.8785 0.6665 0.1585 Uiso 1.0000 . .
    H H162 0.8408 0.8256 0.7002 0.1589 Uiso 1.0000 . .
    H H163 0.8858 0.7573 0.6735 0.1584 Uiso 1.0000 . .
    H H211 0.4332 0.3766 0.5854 0.0742 Uiso 1.0000 . .
    H H212 0.4871 0.3802 0.5205 0.0733 Uiso 1.0000 . .
    H H221 0.4271 0.2264 0.6149 0.0902 Uiso 0.264(6) 2 1
    H H222 0.4888 0.2297 0.5534 0.0899 Uiso 0.264(6) 2 1
    H H2301 0.3235 0.2361 0.5140 0.1172 Uiso 0.264(6) 2 1
    H H2302 0.3495 0.1494 0.4985 0.1172 Uiso 0.264(6) 2 1
    H H2401 0.2326 0.1523 0.6020 0.1391 Uiso 0.264(6) 2 1
    H H2501 0.1105 -0.0178 0.5430 0.1700 Uiso 0.264(6) 2 1
    H H2502 0.1107 0.0856 0.5335 0.1701 Uiso 0.264(6) 2 1
    H H2503 0.1691 0.0540 0.4842 0.1700 Uiso 0.264(6) 2 1
    H H2601 0.2442 0.0397 0.6539 0.1409 Uiso 0.264(6) 2 1
    H H2602 0.3341 0.0567 0.6100 0.1408 Uiso 0.264(6) 2 1
    H H2603 0.2235 -0.0284 0.5949 0.1410 Uiso 0.264(6) 2 1
    H H223 0.4450 0.2288 0.6147 0.0902 Uiso 0.736(6) 2 2
    H H224 0.4789 0.2269 0.5451 0.0894 Uiso 0.736(6) 2 2
    H H2311 0.2908 0.2058 0.5748 0.0886 Uiso 0.736(6) 2 2
    H H2312 0.3292 0.2110 0.5063 0.0890 Uiso 0.736(6) 2 2
    H H2411 0.2894 0.0466 0.5839 0.1099 Uiso 0.736(6) 2 2
    H H2511 0.1484 -0.0525 0.5188 0.1930 Uiso 0.736(6) 2 2
    H H2512 0.1358 0.0216 0.5668 0.1931 Uiso 0.736(6) 2 2
    H H2513 0.1587 0.0506 0.4917 0.1930 Uiso 0.736(6) 2 2
    H H2611 0.3160 -0.0310 0.4948 0.1651 Uiso 0.736(6) 2 2
    H H2612 0.4138 0.0777 0.5012 0.1653 Uiso 0.736(6) 2 2
    H H2613 0.3318 0.0599 0.4501 0.1652 Uiso 0.736(6) 2 2
    H H311 0.7272 0.4518 0.5969 0.0777 Uiso 1.0000 . .
    H H312 0.6435 0.3396 0.5764 0.0780 Uiso 1.0000 . .
    H H321 0.7161 0.5122 0.4965 0.0830 Uiso 1.0000 . .
    H H322 0.6317 0.4014 0.4752 0.0832 Uiso 1.0000 . .
    H H331 0.8421 0.4735 0.4978 0.1010 Uiso 0.236(13) 3 1
    H H332 0.7621 0.3543 0.4976 0.1011 Uiso 0.236(13) 3 1
    H H3401 0.7368 0.3446 0.3942 0.1250 Uiso 0.236(13) 3 1
    H H3501 0.8779 0.3662 0.3585 0.1659 Uiso 0.236(13) 3 1
    H H3502 0.9316 0.4979 0.3671 0.1659 Uiso 0.236(13) 3 1
    H H3503 0.9286 0.4240 0.4317 0.1660 Uiso 0.236(13) 3 1
    H H3601 0.8367 0.5380 0.3419 0.1620 Uiso 0.236(13) 3 1
    H H3602 0.7507 0.5305 0.4085 0.1620 Uiso 0.236(13) 3 1
    H H3603 0.6968 0.4374 0.3406 0.1620 Uiso 0.236(13) 3 1
    H H333 0.8416 0.4686 0.5051 0.1010 Uiso 0.764(13) 3 2
    H H334 0.7589 0.3505 0.4906 0.1016 Uiso 0.764(13) 3 2
    H H3411 0.7368 0.3895 0.3864 0.1232 Uiso 0.764(13) 3 2
    H H3511 0.8967 0.4189 0.3471 0.1669 Uiso 0.764(13) 3 2
    H H3512 0.9474 0.4479 0.4142 0.1670 Uiso 0.764(13) 3 2
    H H3513 0.8594 0.3368 0.4000 0.1667 Uiso 0.764(13) 3 2
    H H3611 0.8671 0.5525 0.3477 0.1837 Uiso 0.764(13) 3 2
    H H3612 0.8750 0.5894 0.4195 0.1838 Uiso 0.764(13) 3 2
    H H3613 0.7699 0.5430 0.3816 0.1842 Uiso 0.764(13) 3 2
    H H411 0.6436 0.4593 0.6873 0.0839 Uiso 0.464(7) 4 1
    H H412 0.5745 0.3409 0.6735 0.0838 Uiso 0.464(7) 4 1
    H H4211 0.5067 0.4678 0.7091 0.0752 Uiso 0.464(7) 4 1
    H H4212 0.4318 0.3623 0.6767 0.0760 Uiso 0.464(7) 4 1
    H H4311 0.5536 0.3828 0.7854 0.0761 Uiso 0.464(7) 4 1
    H H4312 0.4604 0.2791 0.7599 0.0761 Uiso 0.464(7) 4 1
    H H4411 0.4463 0.4358 0.8197 0.0746 Uiso 0.464(7) 4 1
    H H4511 0.3669 0.3192 0.9045 0.1207 Uiso 0.464(7) 4 1
    H H4512 0.4861 0.3629 0.8977 0.1210 Uiso 0.464(7) 4 1
    H H4513 0.4086 0.2521 0.8742 0.1211 Uiso 0.464(7) 4 1
    H H4611 0.2702 0.3295 0.8230 0.1047 Uiso 0.464(7) 4 1
    H H4612 0.2833 0.2519 0.7791 0.1044 Uiso 0.464(7) 4 1
    H H4613 0.3126 0.3607 0.7526 0.1047 Uiso 0.464(7) 4 1
    H H413 0.6505 0.4405 0.6828 0.0835 Uiso 0.536(7) 4 2
    H H414 0.5499 0.3343 0.6755 0.0837 Uiso 0.536(7) 4 2
    H H4201 0.5616 0.5215 0.7134 0.0850 Uiso 0.536(7) 4 2
    H H4202 0.4550 0.4327 0.6905 0.0847 Uiso 0.536(7) 4 2
    H H4301 0.4887 0.4484 0.8042 0.1051 Uiso 0.536(7) 4 2
    H H4302 0.5615 0.4037 0.7925 0.1050 Uiso 0.536(7) 4 2
    H H4401 0.4201 0.2533 0.7555 0.1143 Uiso 0.536(7) 4 2
    H H4501 0.3688 0.1828 0.8517 0.1669 Uiso 0.536(7) 4 2
    H H4502 0.3531 0.2706 0.8780 0.1667 Uiso 0.536(7) 4 2
    H H4503 0.4632 0.2861 0.8734 0.1669 Uiso 0.536(7) 4 2
    H H4601 0.2609 0.2214 0.7554 0.1480 Uiso 0.536(7) 4 2
    H H4602 0.2833 0.3172 0.7953 0.1482 Uiso 0.536(7) 4 2
    H H4603 0.3200 0.3283 0.7242 0.1479 Uiso 0.536(7) 4 2


loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C11 . . 1.524(4) no
    N1 C21 . . 1.526(3) no
    N1 C31 . . 1.518(3) no
    N1 C41 . . 1.517(3) no
    C11 C12 . . 1.513(4) no
    C11 H111 . . 0.975 no
    C11 H112 . . 0.958 no
    C12 C13 . . 1.519(4) no
    C12 H121 . . 0.993 no
    C12 H122 . . 0.983 no
    C13 C14 . . 1.517(5) no
    C13 H131 . . 0.980 no
    C13 H132 . . 0.956 no
    C14 C15 . . 1.522(6) no
    C14 C16 . . 1.493(5) no
    C14 H141 . . 0.972 no
    C15 H151 . . 0.984 no
    C15 H152 . . 0.984 no
    C15 H153 . . 0.967 no
    C16 H161 . . 0.974 no
    C16 H162 . . 0.963 no
    C16 H163 . . 0.971 no
    C21 C22 . . 1.517(3) no
    C21 H211 . . 0.963 no
    C21 H212 . . 0.977 no
    C22 C230 . . 1.542(7) no
    C22 H221 . . 0.979 no
    C22 H222 . . 0.965 no
    C22 C231 . . 1.503(4) no
    C22 H223 . . 0.989 no
    C22 H224 . . 0.946 no
    C230 C240 . . 1.543(7) no
    C230 H2301 . . 0.959 no
    C230 H2302 . . 0.970 no
    C240 C250 . . 1.521(7) no
    C240 C260 . . 1.533(7) no
    C240 H2401 . . 0.994 no
    C250 H2501 . . 0.969 no
    C250 H2502 . . 0.965 no
    C250 H2503 . . 0.970 no
    C260 H2601 . . 0.950 no
    C260 H2602 . . 0.954 no
    C260 H2603 . . 0.947 no
    C231 C241 . . 1.530(4) no
    C231 H2311 . . 0.949 no
    C231 H2312 . . 0.946 no
    C241 C251 . . 1.501(6) no
    C241 C261 . . 1.561(6) no
    C241 H2411 . . 0.991 no
    C251 H2511 . . 0.974 no
    C251 H2512 . . 0.988 no
    C251 H2513 . . 0.973 no
    C261 H2611 . . 0.977 no
    C261 H2612 . . 0.958 no
    C261 H2613 . . 0.975 no
    C31 C32 . . 1.505(3) no
    C31 H311 . . 0.976 no
    C31 H312 . . 0.975 no
    C32 C33 . . 1.524(3) no
    C32 H321 . . 0.968 no
    C32 H322 . . 0.976 no
    C33 C340 . . 1.523(7) no
    C33 H331 . . 0.978 no
    C33 H332 . . 0.979 no
    C33 C341 . . 1.500(5) no
    C33 H333 . . 1.022 no
    C33 H334 . . 0.977 no
    C340 C350 . . 1.520(7) no
    C340 C360 . . 1.528(7) no
    C340 H3401 . . 0.993 no
    C350 H3501 . . 1.060 no
    C350 H3502 . . 1.056 no
    C350 H3503 . . 1.052 no
    C360 H3601 . . 1.138 no
    C360 H3602 . . 1.122 no
    C360 H3603 . . 1.131 no
    C341 C351 . . 1.524(5) no
    C341 C361 . . 1.479(6) no
    C341 H3411 . . 1.032 no
    C351 H3511 . . 0.966 no
    C351 H3512 . . 0.964 no
    C351 H3513 . . 0.963 no
    C361 H3611 . . 0.977 no
    C361 H3612 . . 0.960 no
    C361 H3613 . . 0.974 no
    C41 C421 . . 1.420(5) no
    C41 H411 . . 0.972 no
    C41 H412 . . 0.976 no
    C41 C420 . . 1.603(5) no
    C41 H413 . . 0.975 no
    C41 H414 . . 0.975 no
    C421 C431 . . 1.518(5) no
    C421 H4211 . . 0.963 no
    C421 H4212 . . 0.983 no
    C431 C441 . . 1.485(5) no
    C431 H4311 . . 0.981 no
    C431 H4312 . . 0.968 no
    C441 C451 . . 1.508(5) no
    C441 C461 . . 1.509(6) no
    C441 H4411 . . 0.965 no
    C451 H4511 . . 0.974 no
    C451 H4512 . . 0.965 no
    C451 H4513 . . 0.957 no
    C461 H4611 . . 0.967 no
    C461 H4612 . . 0.962 no
    C461 H4613 . . 0.973 no
    C420 C430 . . 1.520(5) no
    C420 H4201 . . 0.961 no
    C420 H4202 . . 0.975 no
    C430 C440 . . 1.522(6) no
    C430 H4301 . . 0.966 no
    C430 H4302 . . 0.978 no
    C440 C450 . . 1.531(6) no
    C440 C460 . . 1.521(6) no
    C440 H4401 . . 0.994 no
    C450 H4501 . . 0.955 no
    C450 H4502 . . 0.972 no
    C450 H4503 . . 0.966 no
    C460 H4601 . . 0.949 no
    C460 H4602 . . 0.959 no
    C460 H4603 . . 0.960 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C11 N1 C21 . . . 105.94(16) no
    C11 N1 C31 . . . 110.7(2) no
    C21 N1 C31 . . . 111.9(2) no
    C11 N1 C41 . . . 109.5(2) no
    C21 N1 C41 . . . 112.56(19) no
    C31 N1 C41 . . . 106.37(12) no
    N1 C11 C12 . . . 115.6(2) no
    N1 C11 H111 . . . 109.1 no
    C12 C11 H111 . . . 109.5 no
    N1 C11 H112 . . . 107.1 no
    C12 C11 H112 . . . 109.5 no
    H111 C11 H112 . . . 105.6 no
    C11 C12 C13 . . . 110.3(3) no
    C11 C12 H121 . . . 107.7 no
    C13 C12 H121 . . . 111.6 no
    C11 C12 H122 . . . 109.2 no
    C13 C12 H122 . . . 111.0 no
    H121 C12 H122 . . . 106.9 no
    C12 C13 C14 . . . 114.9(3) no
    C12 C13 H131 . . . 105.8 no
    C14 C13 H131 . . . 104.9 no
    C12 C13 H132 . . . 111.0 no
    C14 C13 H132 . . . 112.4 no
    H131 C13 H132 . . . 107.3 no
    C13 C14 C15 . . . 110.9(4) no
    C13 C14 C16 . . . 113.5(4) no
    C15 C14 C16 . . . 111.1(4) no
    C13 C14 H141 . . . 107.1 no
    C15 C14 H141 . . . 108.4 no
    C16 C14 H141 . . . 105.4 no
    C14 C15 H151 . . . 110.7 no
    C14 C15 H152 . . . 107.1 no
    H151 C15 H152 . . . 108.1 no
    C14 C15 H153 . . . 110.1 no
    H151 C15 H153 . . . 111.1 no
    H152 C15 H153 . . . 109.7 no
    C14 C16 H161 . . . 107.6 no
    C14 C16 H162 . . . 108.1 no
    H161 C16 H162 . . . 110.2 no
    C14 C16 H163 . . . 109.2 no
    H161 C16 H163 . . . 110.3 no
    H162 C16 H163 . . . 111.4 no
    N1 C21 C22 . . . 115.67(5) no
    N1 C21 H211 . . . 105.7 no
    C22 C21 H211 . . . 108.8 no
    N1 C21 H212 . . . 108.4 no
    C22 C21 H212 . . . 109.4 no
    H211 C21 H212 . . . 108.6 no
    C21 C22 C230 . . . 110.40(7) no
    C21 C22 H221 . . . 108.9 no
    C230 C22 H221 . . . 109.8 no
    C21 C22 H222 . . . 110.1 no
    C230 C22 H222 . . . 108.7 no
    H221 C22 H222 . . . 108.9 no
    C21 C22 C231 . . . 110.42(7) no
    C21 C22 H223 . . . 109.2 no
    C231 C22 H223 . . . 110.4 no
    C21 C22 H224 . . . 110.8 no
    C231 C22 H224 . . . 108.9 no
    H223 C22 H224 . . . 107.0 no
    C22 C230 C240 . . . 116.16(7) no
    C22 C230 H2301 . . . 108.3 no
    C240 C230 H2301 . . . 106.5 no
    C22 C230 H2302 . . . 108.8 no
    C240 C230 H2302 . . . 107.0 no
    H2301 C230 H2302 . . . 110.0 no
    C230 C240 C250 . . . 112.89(7) no
    C230 C240 C260 . . . 112.99(7) no
    C250 C240 C260 . . . 111.29(7) no
    C230 C240 H2401 . . . 105.7 no
    C250 C240 H2401 . . . 110.0 no
    C260 C240 H2401 . . . 103.4 no
    C240 C250 H2501 . . . 110.4 no
    C240 C250 H2502 . . . 106.3 no
    H2501 C250 H2502 . . . 109.0 no
    C240 C250 H2503 . . . 111.2 no
    H2501 C250 H2503 . . . 110.0 no
    H2502 C250 H2503 . . . 109.7 no
    C240 C260 H2601 . . . 110.1 no
    C240 C260 H2602 . . . 111.2 no
    H2601 C260 H2602 . . . 109.4 no
    C240 C260 H2603 . . . 108.1 no
    H2601 C260 H2603 . . . 108.6 no
    H2602 C260 H2603 . . . 109.4 no
    C22 C231 C241 . . . 115.95(7) no
    C22 C231 H2311 . . . 108.6 no
    C241 C231 H2311 . . . 111.8 no
    C22 C231 H2312 . . . 107.0 no
    C241 C231 H2312 . . . 104.4 no
    H2311 C231 H2312 . . . 108.6 no
    C231 C241 C251 . . . 112.90(7) no
    C231 C241 C261 . . . 112.90(7) no
    C251 C241 C261 . . . 111.32(7) no
    C231 C241 H2411 . . . 107.4 no
    C251 C241 H2411 . . . 104.6 no
    C261 C241 H2411 . . . 107.1 no
    C241 C251 H2511 . . . 109.0 no
    C241 C251 H2512 . . . 108.3 no
    H2511 C251 H2512 . . . 108.1 no
    C241 C251 H2513 . . . 109.4 no
    H2511 C251 H2513 . . . 109.7 no
    H2512 C251 H2513 . . . 112.2 no
    C241 C261 H2611 . . . 110.3 no
    C241 C261 H2612 . . . 111.6 no
    H2611 C261 H2612 . . . 109.0 no
    C241 C261 H2613 . . . 110.0 no
    H2611 C261 H2613 . . . 108.3 no
    H2612 C261 H2613 . . . 107.6 no
    N1 C31 C32 . . . 115.58(5) no
    N1 C31 H311 . . . 106.5 no
    C32 C31 H311 . . . 110.2 no
    N1 C31 H312 . . . 105.6 no
    C32 C31 H312 . . . 109.8 no
    H311 C31 H312 . . . 109.0 no
    C31 C32 C33 . . . 110.43(5) no
    C31 C32 H321 . . . 109.0 no
    C33 C32 H321 . . . 108.0 no
    C31 C32 H322 . . . 110.4 no
    C33 C32 H322 . . . 110.1 no
    H321 C32 H322 . . . 108.8 no
    C32 C33 C340 . . . 116.05(7) no
    C32 C33 H331 . . . 109.2 no
    C340 C33 H331 . . . 109.0 no
    C32 C33 H332 . . . 107.6 no
    C340 C33 H332 . . . 106.1 no
    H331 C33 H332 . . . 108.8 no
    C32 C33 C341 . . . 116.02(7) no
    C32 C33 H333 . . . 107.9 no
    C341 C33 H333 . . . 107.6 no
    C32 C33 H334 . . . 109.7 no
    C341 C33 H334 . . . 107.4 no
    H333 C33 H334 . . . 108.0 no
    C33 C340 C350 . . . 112.92(7) no
    C33 C340 C360 . . . 112.93(7) no
    C350 C340 C360 . . . 111.31(7) no
    C33 C340 H3401 . . . 108.3 no
    C350 C340 H3401 . . . 105.6 no
    C360 C340 H3401 . . . 105.1 no
    C340 C350 H3501 . . . 108.0 no
    C340 C350 H3502 . . . 105.9 no
    H3501 C350 H3502 . . . 111.1 no
    C340 C350 H3503 . . . 108.3 no
    H3501 C350 H3503 . . . 111.5 no
    H3502 C350 H3503 . . . 111.8 no
    C340 C360 H3601 . . . 107.0 no
    C340 C360 H3602 . . . 104.3 no
    H3601 C360 H3602 . . . 112.2 no
    C340 C360 H3603 . . . 106.4 no
    H3601 C360 H3603 . . . 112.9 no
    H3602 C360 H3603 . . . 113.2 no
    C33 C341 C351 . . . 112.93(7) no
    C33 C341 C361 . . . 112.95(7) no
    C351 C341 C361 . . . 111.33(7) no
    C33 C341 H3411 . . . 106.6 no
    C351 C341 H3411 . . . 108.7 no
    C361 C341 H3411 . . . 103.7 no
    C341 C351 H3511 . . . 109.2 no
    C341 C351 H3512 . . . 113.1 no
    H3511 C351 H3512 . . . 107.9 no
    C341 C351 H3513 . . . 111.1 no
    H3511 C351 H3513 . . . 106.7 no
    H3512 C351 H3513 . . . 108.6 no
    C341 C361 H3611 . . . 109.1 no
    C341 C361 H3612 . . . 109.7 no
    H3611 C361 H3612 . . . 110.7 no
    C341 C361 H3613 . . . 108.7 no
    H3611 C361 H3613 . . . 107.7 no
    H3612 C361 H3613 . . . 110.9 no
    N1 C41 C421 . . . 116.00(7) no
    N1 C41 H411 . . . 108.3 no
    C421 C41 H411 . . . 111.2 no
    N1 C41 H412 . . . 107.0 no
    C421 C41 H412 . . . 105.1 no
    H411 C41 H412 . . . 109.0 no
    N1 C41 C420 . . . 115.39(7) no
    N1 C41 H413 . . . 106.3 no
    C420 C41 H413 . . . 109.0 no
    N1 C41 H414 . . . 109.1 no
    C420 C41 H414 . . . 109.2 no
    H413 C41 H414 . . . 107.6 no
    C41 C421 C431 . . . 110.12(7) no
    C41 C421 H4211 . . . 107.9 no
    C431 C421 H4211 . . . 107.5 no
    C41 C421 H4212 . . . 110.8 no
    C431 C421 H4212 . . . 112.1 no
    H4211 C421 H4212 . . . 108.2 no
    C421 C431 C441 . . . 116.17(7) no
    C421 C431 H4311 . . . 107.6 no
    C441 C431 H4311 . . . 106.4 no
    C421 C431 H4312 . . . 107.6 no
    C441 C431 H4312 . . . 109.6 no
    H4311 C431 H4312 . . . 109.3 no
    C431 C441 C451 . . . 112.80(7) no
    C431 C441 C461 . . . 112.82(7) no
    C451 C441 C461 . . . 111.28(7) no
    C431 C441 H4411 . . . 107.3 no
    C451 C441 H4411 . . . 106.5 no
    C461 C441 H4411 . . . 105.6 no
    C441 C451 H4511 . . . 109.1 no
    C441 C451 H4512 . . . 108.9 no
    H4511 C451 H4512 . . . 109.8 no
    C441 C451 H4513 . . . 110.6 no
    H4511 C451 H4513 . . . 109.1 no
    H4512 C451 H4513 . . . 109.4 no
    C441 C461 H4611 . . . 110.1 no
    C441 C461 H4612 . . . 108.6 no
    H4611 C461 H4612 . . . 110.1 no
    C441 C461 H4613 . . . 109.0 no
    H4611 C461 H4613 . . . 109.9 no
    H4612 C461 H4613 . . . 109.1 no
    C41 C420 C430 . . . 110.55(7) no
    C41 C420 H4201 . . . 107.3 no
    C430 C420 H4201 . . . 109.0 no
    C41 C420 H4202 . . . 110.9 no
    C430 C420 H4202 . . . 110.3 no
    H4201 C420 H4202 . . . 108.6 no
    C420 C430 C440 . . . 116.13(7) no
    C420 C430 H4301 . . . 106.6 no
    C440 C430 H4301 . . . 106.4 no
    C420 C430 H4302 . . . 109.6 no
    C440 C430 H4302 . . . 109.6 no
    H4301 C430 H4302 . . . 108.2 no
    C430 C440 C450 . . . 112.86(7) no
    C430 C440 C460 . . . 112.94(7) no
    C450 C440 C460 . . . 111.26(7) no
    C430 C440 H4401 . . . 105.0 no
    C450 C440 H4401 . . . 108.4 no
    C460 C440 H4401 . . . 105.8 no
    C440 C450 H4501 . . . 110.6 no
    C440 C450 H4502 . . . 110.4 no
    H4501 C450 H4502 . . . 108.2 no
    C440 C450 H4503 . . . 110.6 no
    H4501 C450 H4503 . . . 109.4 no
    H4502 C450 H4503 . . . 107.7 no
    C440 C460 H4601 . . . 107.9 no
    C440 C460 H4602 . . . 110.4 no
    H4601 C460 H4602 . . . 109.5 no
    C440 C460 H4603 . . . 110.4 no
    H4601 C460 H4603 . . . 108.5 no
    H4602 C460 H4603 . . . 110.1 no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C230 H2302 C261 . . . 0.97 1.57 2.360(10) 136 no
    C250 H2502 C250 . . 4_556 0.97 2.08 2.841(10) 135 no
    C260 H2601 C260 . . 5_556 0.95 1.79 2.545(10) 134 no

data_II

_audit_creation_method     CRYSTALS_ver_14.10
_chemical_name_systematic     'tetrakis(4-methylpentyl)azanium bromide'
_chemical_name_common     'tetraisohexylammonium bromide'
_chemical_formula_moiety     'C24 H52 N +, Br -'
_chemical_formula_sum     'C24 H52 Br1 N1'
_chemical_formula_iupac     'C24 H52 N + , Br -'
_chemical_formula_weight     434.59
_chemical_melting_point     .
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'P 32 2 1'
_symmetry_space_group_name_Hall     'P 32 2"'

loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-y,x-y,z+2/3'
    '-x+y,-x,z+1/3'
    'y,x,-z'
    'x-y,-y,-z+1/3'
    '-x,-x+y,-z+2/3'
_cell_length_a     15.4995(2)
_cell_length_b     15.4995(2)
_cell_length_c     21.1346(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     4397.06(12)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     18120
_cell_measurement_theta_min     3
_cell_measurement_theta_max     77
_cell_measurement_temperature     250
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.150
_exptl_crystal_size_mid     0.140
_exptl_crystal_size_min     0.070
_exptl_crystal_density_diffrn     0.985
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1428
_exptl_absorpt_coefficient_mu     1.933
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis PRO; Agilent, 2011)'
_exptl_absorpt_correction_T_min     0.60
_exptl_absorpt_correction_T_max     0.87
_diffrn_ambient_temperature     250
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type
       'Oxford SuperNova Dual diffractometer with Cu at zero and Atlas detector'
_diffrn_measurement_device     'Area'
_diffrn_measurement_method     ω
_diffrn_reflns_number     94951
_diffrn_reflns_av_R_equivalents     0.037
_diffrn_reflns_theta_min     3.292
_diffrn_reflns_theta_max     76.944
_diffrn_reflns_theta_full     75.405
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     ?
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_reflns_number_total     6128
_reflns_number_gt     4391
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0611
_refine_ls_R_factor_gt     0.0493
_refine_ls_wR_factor_all     0.1782
_refine_ls_wR_factor_gt     0.1542
_refine_ls_wR_factor_ref     0.1782
_refine_ls_goodness_of_fit_ref     0.9568
_refine_ls_number_reflns     6128
_refine_ls_number_parameters     366
_refine_ls_number_restraints     864
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
;
Method = Modified Sheldrick
w = 1/[σ²(F²) + (0.12P)² + 0.13P], where P = [max(Fo²,0) + 2Fc²]/3
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_refine_ls_shift/su_max     0.0035883
_refine_ls_shift/su_mean     0.0003838
_refine_diff_density_max     0.21
_refine_diff_density_min     -0.24
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details     'Flack (1983), with 2710 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.03(3)

loop_
    _atom_type_symbol
    _atom_type_scat_Cromer_Mann_a1
    _atom_type_scat_Cromer_Mann_a2
    _atom_type_scat_Cromer_Mann_a3
    _atom_type_scat_Cromer_Mann_a4
    _atom_type_scat_Cromer_Mann_b1
    _atom_type_scat_Cromer_Mann_b2
    _atom_type_scat_Cromer_Mann_b3
    _atom_type_scat_Cromer_Mann_b4
    _atom_type_scat_Cromer_Mann_c
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C 2.3100 1.0200 1.5886 0.8650 20.8439 10.2075 0.5687 51.6512 0.2156 0.0181
0.0091
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.4930 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7998 0.0030 0.0000
0.0000
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.5290 0.0311
0.0180
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br 17.1789 5.2358 5.6377 3.9851 2.1723 16.5796 0.2609 41.4328 2.9557 -0.6763
1.2805
'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_computing_data_collection     'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement     'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction      'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution     'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)'
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.85154(4) 0.51981(5) 0.71443(2) 0.1359 Uani 1.0000 . .
    N N1 0.58832(17) 0.43385(19) 0.59685(11) 0.1058 Uani 1.0000 . .
    C C11 0.6112(2) 0.5404(2) 0.58831(18) 0.1124 Uani 1.0000 . .
    C C12 0.7076(3) 0.6194(2) 0.6178(2) 0.1353 Uani 1.0000 . .
    C C13 0.7278(4) 0.7217(3) 0.5993(3) 0.1600 Uani 1.0000 . .
    C C140 0.8029(7) 0.8080(5) 0.6372(4) 0.1924 Uani 0.382(14) 1 1
    C C150 0.8116(16) 0.9046(7) 0.6191(10) 0.2076 Uani 0.382(14) 1 1
    C C160 0.9014(10) 0.8133(12) 0.6416(12) 0.1978 Uani 0.382(14) 1 1
    C C141 0.8325(5) 0.8076(4) 0.6082(3) 0.1898 Uani 0.618(14) 1 2
    C C151 0.8489(8) 0.9039(6) 0.5809(7) 0.2033 Uani 0.618(14) 1 2
    C C161 0.8700(10) 0.8184(8) 0.6740(6) 0.2234 Uani 0.618(14) 1 2
    C C21 0.4895(2) 0.3702(2) 0.56421(18) 0.1131 Uani 1.0000 . .
    C C22 0.4489(3) 0.2587(3) 0.5675(2) 0.1369 Uani 1.0000 . .
    C C23 0.3425(3) 0.2035(3) 0.5452(3) 0.1556 Uani 1.0000 . .
    C C240 0.2666(5) 0.1273(11) 0.5886(5) 0.1984 Uani 0.248(8) 2 1
    C C250 0.1624(7) 0.088(2) 0.5672(11) 0.2119 Uani 0.248(8) 2 1
    C C260 0.2878(15) 0.0474(14) 0.6066(14) 0.2026 Uani 0.248(8) 2 1
    C C241 0.2913(4) 0.0922(4) 0.5430(3) 0.1883 Uani 0.752(8) 2 2
    C C251 0.1839(5) 0.0438(5) 0.5245(6) 0.2215 Uani 0.752(8) 2 2
    C C261 0.3467(6) 0.0533(5) 0.5068(6) 0.2153 Uani 0.752(8) 2 2
    C C31 0.6710(3) 0.4197(3) 0.56948(14) 0.1125 Uani 1.0000 . .
    C C32 0.6976(3) 0.4511(4) 0.50075(15) 0.1282 Uani 1.0000 . .
    C C33 0.7777(3) 0.4306(4) 0.47896(17) 0.1460 Uani 1.0000 . .
    C C340 0.7969(5) 0.4342(7) 0.4095(3) 0.1915 Uani 0.466(18) 3 1
    C C350 0.8944(10) 0.4438(17) 0.3935(4) 0.2035 Uani 0.466(18) 3 1
    C C360 0.7780(16) 0.5065(15) 0.3747(5) 0.2027 Uani 0.466(18) 3 1
    C C341 0.8079(5) 0.4499(6) 0.4113(3) 0.1721 Uani 0.534(18) 3 2
    C C351 0.8729(10) 0.4103(11) 0.3913(4) 0.1807 Uani 0.534(18) 3 2
    C C361 0.8466(14) 0.5541(10) 0.3918(6) 0.1903 Uani 0.534(18) 3 2
    C C41 0.5848(2) 0.4104(4) 0.66678(14) 0.1222 Uani 1.0000 . .
    C C421 0.4977(7) 0.4011(9) 0.7020(2) 0.1279 Uani 0.545(12) 4 1
    C C431 0.4890(6) 0.3529(6) 0.7654(3) 0.1339 Uani 0.545(12) 4 1
    C C441 0.4225(6) 0.3577(5) 0.8116(2) 0.1459 Uani 0.545(12) 4 1
    C C451 0.4296(9) 0.3212(10) 0.8757(3) 0.1740 Uani 0.545(12) 4 1
    C C461 0.3189(7) 0.3143(11) 0.7894(5) 0.1707 Uani 0.545(12) 4 1
    C C420 0.5238(8) 0.4444(9) 0.7091(3) 0.1382 Uani 0.455(12) 4 2
    C C430 0.5085(6) 0.3992(8) 0.7751(3) 0.1693 Uani 0.455(12) 4 2
    C C440 0.4167(8) 0.3005(7) 0.7864(4) 0.1871 Uani 0.455(12) 4 2
    C C450 0.4077(11) 0.2626(12) 0.8528(7) 0.1947 Uani 0.455(12) 4 2
    C C460 0.3236(8) 0.2956(13) 0.7635(7) 0.1897 Uani 0.455(12) 4 2
    H H111 0.5542 0.5424 0.6072 0.1331 Uiso 1.0000 . .
    H H112 0.6096 0.5501 0.5424 0.1313 Uiso 1.0000 . .
    H H121 0.7036 0.6124 0.6632 0.1605 Uiso 1.0000 . .
    H H122 0.7609 0.6091 0.6017 0.1613 Uiso 1.0000 . .
    H H131 0.6649 0.7203 0.5996 0.1879 Uiso 0.382(14) 1 1
    H H132 0.7546 0.7337 0.5569 0.1880 Uiso 0.382(14) 1 1
    H H1401 0.7784 0.7939 0.6812 0.2248 Uiso 0.382(14) 1 1
    H H1501 0.8448 0.9538 0.6545 0.3120 Uiso 0.382(14) 1 1
    H H1502 0.7424 0.8915 0.6125 0.3122 Uiso 0.382(14) 1 1
    H H1503 0.8510 0.9297 0.5792 0.3121 Uiso 0.382(14) 1 1
    H H1601 0.9459 0.8642 0.6710 0.2899 Uiso 0.382(14) 1 1
    H H1602 0.8959 0.7497 0.6530 0.2897 Uiso 0.382(14) 1 1
    H H1603 0.9276 0.8324 0.5988 0.2901 Uiso 0.382(14) 1 1
    H H133 0.6887 0.7371 0.6276 0.1880 Uiso 0.618(14) 1 2
    H H134 0.7055 0.7185 0.5567 0.1881 Uiso 0.618(14) 1 2
    H H1411 0.8747 0.7896 0.5840 0.2223 Uiso 0.618(14) 1 2
    H H1511 0.9202 0.9519 0.5793 0.3010 Uiso 0.618(14) 1 2
    H H1512 0.8160 0.9301 0.6064 0.3014 Uiso 0.618(14) 1 2
    H H1513 0.8214 0.8924 0.5382 0.3008 Uiso 0.618(14) 1 2
    H H1611 0.9243 0.8858 0.6801 0.3262 Uiso 0.618(14) 1 2
    H H1612 0.8129 0.8048 0.7009 0.3259 Uiso 0.618(14) 1 2
    H H1613 0.8922 0.7713 0.6816 0.3258 Uiso 0.618(14) 1 2
    H H211 0.4422 0.3860 0.5821 0.1333 Uiso 1.0000 . .
    H H212 0.5011 0.3915 0.5200 0.1349 Uiso 1.0000 . .
    H H221 0.4547 0.2441 0.6123 0.1624 Uiso 1.0000 . .
    H H222 0.4870 0.2387 0.5411 0.1625 Uiso 1.0000 . .
    H H231 0.3248 0.2536 0.5347 0.1830 Uiso 0.248(8) 2 1
    H H232 0.3383 0.1649 0.5082 0.1832 Uiso 0.248(8) 2 1
    H H2401 0.2751 0.1648 0.6279 0.2330 Uiso 0.248(8) 2 1
    H H2501 0.1176 0.0281 0.5915 0.3141 Uiso 0.248(8) 2 1
    H H2502 0.1445 0.1394 0.5734 0.3140 Uiso 0.248(8) 2 1
    H H2503 0.1593 0.0717 0.5220 0.3140 Uiso 0.248(8) 2 1
    H H2601 0.2260 -0.0152 0.6022 0.2941 Uiso 0.248(8) 2 1
    H H2602 0.3125 0.0551 0.6500 0.2942 Uiso 0.248(8) 2 1
    H H2603 0.3365 0.0469 0.5771 0.2939 Uiso 0.248(8) 2 1
    H H233 0.3064 0.2279 0.5701 0.1831 Uiso 0.752(8) 2 2
    H H234 0.3448 0.2223 0.5018 0.1832 Uiso 0.752(8) 2 2
    H H2411 0.2891 0.0701 0.5870 0.2282 Uiso 0.752(8) 2 2
    H H2511 0.1641 -0.0239 0.5045 0.3411 Uiso 0.752(8) 2 2
    H H2512 0.1384 0.0347 0.5618 0.3414 Uiso 0.752(8) 2 2
    H H2513 0.1801 0.0899 0.4911 0.3407 Uiso 0.752(8) 2 2
    H H2611 0.3175 -0.0179 0.5152 0.3261 Uiso 0.752(8) 2 2
    H H2612 0.4161 0.0900 0.5207 0.3262 Uiso 0.752(8) 2 2
    H H2613 0.3422 0.0636 0.4619 0.3259 Uiso 0.752(8) 2 2
    H H311 0.7307 0.4616 0.5946 0.1344 Uiso 1.0000 . .
    H H312 0.6523 0.3493 0.5754 0.1333 Uiso 1.0000 . .
    H H321 0.7233 0.5219 0.4960 0.1531 Uiso 1.0000 . .
    H H322 0.6397 0.4172 0.4739 0.1533 Uiso 1.0000 . .
    H H331 0.8395 0.4814 0.4984 0.1764 Uiso 0.466(18) 3 1
    H H332 0.7636 0.3664 0.4955 0.1764 Uiso 0.466(18) 3 1
    H H3401 0.7448 0.3689 0.3925 0.2312 Uiso 0.466(18) 3 1
    H H3501 0.8953 0.4241 0.3502 0.3081 Uiso 0.466(18) 3 1
    H H3502 0.9451 0.5118 0.4003 0.3080 Uiso 0.466(18) 3 1
    H H3503 0.9055 0.4021 0.4225 0.3079 Uiso 0.466(18) 3 1
    H H3601 0.7955 0.5092 0.3303 0.3048 Uiso 0.466(18) 3 1
    H H3602 0.8213 0.5702 0.3950 0.3050 Uiso 0.466(18) 3 1
    H H3603 0.7080 0.4888 0.3781 0.3049 Uiso 0.466(18) 3 1
    H H333 0.8366 0.4719 0.5048 0.1763 Uiso 0.534(18) 3 2
    H H334 0.7564 0.3615 0.4877 0.1766 Uiso 0.534(18) 3 2
    H H3411 0.7458 0.4142 0.3859 0.2023 Uiso 0.534(18) 3 2
    H H3511 0.9056 0.4404 0.3518 0.2661 Uiso 0.534(18) 3 2
    H H3512 0.9214 0.4269 0.4252 0.2658 Uiso 0.534(18) 3 2
    H H3513 0.8335 0.3387 0.3863 0.2660 Uiso 0.534(18) 3 2
    H H3611 0.8736 0.5642 0.3499 0.2799 Uiso 0.534(18) 3 2
    H H3612 0.8982 0.5930 0.4221 0.2800 Uiso 0.534(18) 3 2
    H H3613 0.7957 0.5727 0.3925 0.2799 Uiso 0.534(18) 3 2
    H H411 0.6468 0.4614 0.6857 0.1437 Uiso 0.477(12) 4 1
    H H412 0.5801 0.3462 0.6702 0.1442 Uiso 0.477(12) 4 1
    H H4211 0.5081 0.4671 0.7108 0.1508 Uiso 0.545(12) 4 1
    H H4212 0.4366 0.3628 0.6779 0.1507 Uiso 0.545(12) 4 1
    H H4311 0.5541 0.3821 0.7848 0.1585 Uiso 0.545(12) 4 1
    H H4312 0.4650 0.2829 0.7573 0.1583 Uiso 0.545(12) 4 1
    H H4411 0.4459 0.4281 0.8164 0.1728 Uiso 0.545(12) 4 1
    H H4511 0.4088 0.3518 0.9098 0.2608 Uiso 0.545(12) 4 1
    H H4512 0.5009 0.3410 0.8818 0.2608 Uiso 0.545(12) 4 1
    H H4513 0.3865 0.2466 0.8760 0.2609 Uiso 0.545(12) 4 1
    H H4611 0.2767 0.3276 0.8228 0.2550 Uiso 0.545(12) 4 1
    H H4612 0.2954 0.2378 0.7854 0.2546 Uiso 0.545(12) 4 1
    H H4613 0.3197 0.3462 0.7447 0.2550 Uiso 0.545(12) 4 1
    H H413 0.6534 0.4438 0.6825 0.1434 Uiso 0.523(12) 4 2
    H H414 0.5546 0.3393 0.6710 0.1441 Uiso 0.523(12) 4 2
    H H4201 0.5623 0.5160 0.7142 0.1651 Uiso 0.455(12) 4 2
    H H4202 0.4596 0.4268 0.6903 0.1648 Uiso 0.455(12) 4 2
    H H4301 0.5023 0.4435 0.8047 0.1978 Uiso 0.455(12) 4 2
    H H4302 0.5660 0.3932 0.7865 0.1983 Uiso 0.455(12) 4 2
    H H4401 0.4228 0.2534 0.7580 0.2233 Uiso 0.455(12) 4 2
    H H4501 0.3675 0.1909 0.8533 0.2928 Uiso 0.455(12) 4 2
    H H4502 0.3755 0.2899 0.8784 0.2930 Uiso 0.455(12) 4 2
    H H4503 0.4728 0.2822 0.8700 0.2929 Uiso 0.455(12) 4 2
    H H4601 0.2655 0.2364 0.7786 0.2879 Uiso 0.455(12) 4 2
    H H4602 0.3265 0.3551 0.7812 0.2881 Uiso 0.455(12) 4 2
    H H4603 0.3218 0.2976 0.7180 0.2882 Uiso 0.455(12) 4 2
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C11 . . 1.517(3) no
    N1 C21 . . 1.511(3) no
    N1 C31 . . 1.519(3) no
    N1 C41 . . 1.516(3) no
    C11 C12 . . 1.513(4) no
    C11 H111 . . 0.984 no
    C11 H112 . . 0.985 no
    C12 C13 . . 1.506(4) no
    C12 H121 . . 0.964 no
    C12 H122 . . 0.977 no
    C13 C140 . . 1.492(6) no
    C13 H131 . . 0.964 no
    C13 H132 . . 0.966 no
    C13 C141 . . 1.510(6) no
    C13 H133 . . 0.962 no
    C13 H134 . . 0.958 no
    C140 C150 . . 1.485(7) no
    C140 C160 . . 1.489(7) no
    C140 H1401 . . 0.989 no
    C150 H1501 . . 1.007 no
    C150 H1502 . . 0.996 no
    C150 H1503 . . 0.999 no
    C160 H1601 . . 0.970 no
    C160 H1602 . . 0.976 no
    C160 H1603 . . 0.975 no
    C141 C151 . . 1.497(6) no
    C141 C161 . . 1.485(7) no
    C141 H1411 . . 0.975 no
    C151 H1511 . . 0.977 no
    C151 H1512 . . 0.961 no
    C151 H1513 . . 0.975 no
    C161 H1611 . . 0.968 no
    C161 H1612 . . 0.982 no
    C161 H1613 . . 0.963 no
    C21 C22 . . 1.517(4) no
    C21 H211 . . 0.960 no
    C21 H212 . . 0.976 no
    C22 C23 . . 1.503(4) no
    C22 H221 . . 0.988 no
    C22 H222 . . 0.969 no
    C23 C240 . . 1.494(7) no
    C23 H231 . . 0.970 no
    C23 H232 . . 0.967 no
    C23 C241 . . 1.497(6) no
    C23 H233 . . 0.971 no
    C23 H234 . . 0.957 no
    C240 C250 . . 1.483(7) no
    C240 C260 . . 1.481(7) no
    C240 H2401 . . 0.985 no
    C250 H2501 . . 0.982 no
    C250 H2502 . . 0.975 no
    C250 H2503 . . 0.984 no
    C260 H2601 . . 0.968 no
    C260 H2602 . . 0.978 no
    C260 H2603 . . 0.980 no
    C241 C251 . . 1.496(6) no
    C241 C261 . . 1.486(7) no
    C241 H2411 . . 0.984 no
    C251 H2511 . . 1.026 no
    C251 H2512 . . 1.019 no
    C251 H2513 . . 1.026 no
    C261 H2611 . . 0.977 no
    C261 H2612 . . 0.977 no
    C261 H2613 . . 0.971 no
    C31 C32 . . 1.522(4) no
    C31 H311 . . 0.978 no
    C31 H312 . . 0.987 no
    C32 C33 . . 1.499(4) no
    C32 H321 . . 0.966 no
    C32 H322 . . 0.966 no
    C33 C340 . . 1.493(6) no
    C33 H331 . . 0.976 no
    C33 H332 . . 0.971 no
    C33 C341 . . 1.488(6) no
    C33 H333 . . 0.978 no
    C33 H334 . . 0.968 no
    C340 C350 . . 1.483(7) no
    C340 C360 . . 1.488(7) no
    C340 H3401 . . 0.994 no
    C350 H3501 . . 0.965 no
    C350 H3502 . . 0.960 no
    C350 H3503 . . 0.966 no
    C360 H3601 . . 0.972 no
    C360 H3602 . . 0.974 no
    C360 H3603 . . 0.979 no
    C341 C351 . . 1.479(6) no
    C341 C361 . . 1.473(7) no
    C341 H3411 . . 0.993 no
    C351 H3511 . . 0.967 no
    C351 H3512 . . 0.976 no
    C351 H3513 . . 0.967 no
    C361 H3611 . . 0.959 no
    C361 H3612 . . 0.966 no
    C361 H3613 . . 0.966 no
    C41 C421 . . 1.485(5) no
    C41 H411 . . 0.974 no
    C41 H412 . . 0.963 no
    C41 C420 . . 1.572(6) no
    C41 H413 . . 0.978 no
    C41 H414 . . 0.962 no
    C421 C431 . . 1.507(5) no
    C421 H4211 . . 0.970 no
    C421 H4212 . . 0.972 no
    C431 C441 . . 1.449(6) no
    C431 H4311 . . 0.967 no
    C431 H4312 . . 0.970 no
    C441 C451 . . 1.493(6) no
    C441 C461 . . 1.473(7) no
    C441 H4411 . . 0.967 no
    C451 H4511 . . 1.001 no
    C451 H4512 . . 0.996 no
    C451 H4513 . . 1.005 no
    C461 H4611 . . 1.050 no
    C461 H4612 . . 1.056 no
    C461 H4613 . . 1.064 no
    C420 C430 . . 1.525(6) no
    C420 H4201 . . 0.969 no
    C420 H4202 . . 0.976 no
    C430 C440 . . 1.499(7) no
    C430 H4301 . . 0.968 no
    C430 H4302 . . 0.971 no
    C440 C450 . . 1.501(7) no
    C440 C460 . . 1.487(7) no
    C440 H4401 . . 0.986 no
    C450 H4501 . . 0.964 no
    C450 H4502 . . 0.966 no
    C450 H4503 . . 0.967 no
    C460 H4601 . . 0.964 no
    C460 H4602 . . 0.976 no
    C460 H4603 . . 0.964 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C11 N1 C21 . . . 105.39(13) no
    C11 N1 C31 . . . 110.9(2) no
    C21 N1 C31 . . . 112.6(3) no
    C11 N1 C41 . . . 109.8(3) no
    C21 N1 C41 . . . 112.7(2) no
    C31 N1 C41 . . . 105.54(13) no
    N1 C11 C12 . . . 115.51(5) no
    N1 C11 H111 . . . 105.2 no
    C12 C11 H111 . . . 110.3 no
    N1 C11 H112 . . . 105.9 no
    C12 C11 H112 . . . 111.9 no
    H111 C11 H112 . . . 107.6 no
    C11 C12 C13 . . . 110.30(5) no
    C11 C12 H121 . . . 109.7 no
    C13 C12 H121 . . . 110.1 no
    C11 C12 H122 . . . 107.4 no
    C13 C12 H122 . . . 109.5 no
    H121 C12 H122 . . . 109.8 no
    C12 C13 C140 . . . 117.62(7) no
    C12 C13 H131 . . . 107.4 no
    C140 C13 H131 . . . 110.1 no
    C12 C13 H132 . . . 106.6 no
    C140 C13 H132 . . . 104.9 no
    H131 C13 H132 . . . 110.0 no
    C12 C13 C141 . . . 117.59(7) no
    C12 C13 H133 . . . 106.0 no
    C141 C13 H133 . . . 103.7 no
    C12 C13 H134 . . . 108.0 no
    C141 C13 H134 . . . 111.2 no
    H133 C13 H134 . . . 110.0 no
    C13 C140 C150 . . . 113.76(7) no
    C13 C140 C160 . . . 113.74(7) no
    C150 C140 C160 . . . 112.73(7) no
    C13 C140 H1401 . . . 105.4 no
    C150 C140 H1401 . . . 107.2 no
    C160 C140 H1401 . . . 102.9 no
    C140 C150 H1501 . . . 109.1 no
    C140 C150 H1502 . . . 106.6 no
    H1501 C150 H1502 . . . 110.4 no
    C140 C150 H1503 . . . 109.8 no
    H1501 C150 H1503 . . . 110.5 no
    H1502 C150 H1503 . . . 110.4 no
    C140 C160 H1601 . . . 112.2 no
    C140 C160 H1602 . . . 112.9 no
    H1601 C160 H1602 . . . 109.2 no
    C140 C160 H1603 . . . 102.6 no
    H1601 C160 H1603 . . . 109.3 no
    H1602 C160 H1603 . . . 110.5 no
    C13 C141 C151 . . . 113.81(7) no
    C13 C141 C161 . . . 113.73(7) no
    C151 C141 C161 . . . 112.76(7) no
    C13 C141 H1411 . . . 105.2 no
    C151 C141 H1411 . . . 106.3 no
    C161 C141 H1411 . . . 104.0 no
    C141 C151 H1511 . . . 109.7 no
    C141 C151 H1512 . . . 110.1 no
    H1511 C151 H1512 . . . 109.6 no
    C141 C151 H1513 . . . 109.4 no
    H1511 C151 H1513 . . . 109.4 no
    H1512 C151 H1513 . . . 108.7 no
    C141 C161 H1611 . . . 109.1 no
    C141 C161 H1612 . . . 104.9 no
    H1611 C161 H1612 . . . 111.0 no
    C141 C161 H1613 . . . 109.8 no
    H1611 C161 H1613 . . . 110.4 no
    H1612 C161 H1613 . . . 111.5 no
    N1 C21 C22 . . . 115.54(5) no
    N1 C21 H211 . . . 108.0 no
    C22 C21 H211 . . . 109.7 no
    N1 C21 H212 . . . 105.1 no
    C22 C21 H212 . . . 109.2 no
    H211 C21 H212 . . . 109.0 no
    C21 C22 C23 . . . 110.26(5) no
    C21 C22 H221 . . . 105.7 no
    C23 C22 H221 . . . 111.7 no
    C21 C22 H222 . . . 111.4 no
    C23 C22 H222 . . . 108.0 no
    H221 C22 H222 . . . 109.8 no
    C22 C23 C240 . . . 117.63(7) no
    C22 C23 H231 . . . 106.6 no
    C240 C23 H231 . . . 110.3 no
    C22 C23 H232 . . . 108.7 no
    C240 C23 H232 . . . 102.9 no
    H231 C23 H232 . . . 110.6 no
    C22 C23 C241 . . . 117.66(7) no
    C22 C23 H233 . . . 106.9 no
    C241 C23 H233 . . . 112.9 no
    C22 C23 H234 . . . 105.3 no
    C241 C23 H234 . . . 103.8 no
    H233 C23 H234 . . . 109.9 no
    C23 C240 C250 . . . 113.76(7) no
    C23 C240 C260 . . . 113.76(7) no
    C250 C240 C260 . . . 112.75(7) no
    C23 C240 H2401 . . . 103.3 no
    C250 C240 H2401 . . . 107.2 no
    C260 C240 H2401 . . . 104.9 no
    C240 C250 H2501 . . . 109.8 no
    C240 C250 H2502 . . . 108.7 no
    H2501 C250 H2502 . . . 110.3 no
    C240 C250 H2503 . . . 107.8 no
    H2501 C250 H2503 . . . 110.2 no
    H2502 C250 H2503 . . . 110.1 no
    C240 C260 H2601 . . . 106.9 no
    C240 C260 H2602 . . . 112.1 no
    H2601 C260 H2602 . . . 110.0 no
    C240 C260 H2603 . . . 109.7 no
    H2601 C260 H2603 . . . 108.2 no
    H2602 C260 H2603 . . . 109.9 no
    C23 C241 C251 . . . 113.73(7) no
    C23 C241 C261 . . . 113.74(7) no
    C251 C241 C261 . . . 112.70(7) no
    C23 C241 H2411 . . . 106.1 no
    C251 C241 H2411 . . . 103.7 no
    C261 C241 H2411 . . . 105.7 no
    C241 C251 H2511 . . . 108.0 no
    C241 C251 H2512 . . . 112.7 no
    H2511 C251 H2512 . . . 110.2 no
    C241 C251 H2513 . . . 105.5 no
    H2511 C251 H2513 . . . 109.7 no
    H2512 C251 H2513 . . . 110.6 no
    C241 C261 H2611 . . . 109.3 no
    C241 C261 H2612 . . . 107.4 no
    H2611 C261 H2612 . . . 110.9 no
    C241 C261 H2613 . . . 109.5 no
    H2611 C261 H2613 . . . 109.4 no
    H2612 C261 H2613 . . . 110.4 no
    N1 C31 C32 . . . 115.52(5) no
    N1 C31 H311 . . . 106.5 no
    C32 C31 H311 . . . 106.8 no
    N1 C31 H312 . . . 108.0 no
    C32 C31 H312 . . . 111.0 no
    H311 C31 H312 . . . 108.8 no
    C31 C32 C33 . . . 110.25(5) no
    C31 C32 H321 . . . 110.8 no
    C33 C32 H321 . . . 107.0 no
    C31 C32 H322 . . . 110.9 no
    C33 C32 H322 . . . 110.3 no
    H321 C32 H322 . . . 107.4 no
    C32 C33 C340 . . . 117.70(7) no
    C32 C33 H331 . . . 106.4 no
    C340 C33 H331 . . . 106.8 no
    C32 C33 H332 . . . 108.7 no
    C340 C33 H332 . . . 109.3 no
    H331 C33 H332 . . . 107.6 no
    C32 C33 C341 . . . 117.62(7) no
    C32 C33 H333 . . . 106.9 no
    C341 C33 H333 . . . 108.0 no
    C32 C33 H334 . . . 108.4 no
    C341 C33 H334 . . . 107.7 no
    H333 C33 H334 . . . 107.9 no
    C33 C340 C350 . . . 113.73(7) no
    C33 C340 C360 . . . 113.80(7) no
    C350 C340 C360 . . . 112.74(7) no
    C33 C340 H3401 . . . 105.8 no
    C350 C340 H3401 . . . 106.8 no
    C360 C340 H3401 . . . 102.8 no
    C340 C350 H3501 . . . 111.0 no
    C340 C350 H3502 . . . 108.0 no
    H3501 C350 H3502 . . . 110.9 no
    C340 C350 H3503 . . . 107.5 no
    H3501 C350 H3503 . . . 110.8 no
    H3502 C350 H3503 . . . 108.5 no
    C340 C360 H3601 . . . 110.8 no
    C340 C360 H3602 . . . 104.5 no
    H3601 C360 H3602 . . . 110.2 no
    C340 C360 H3603 . . . 111.1 no
    H3601 C360 H3603 . . . 109.3 no
    H3602 C360 H3603 . . . 110.9 no
    C33 C341 C351 . . . 113.75(7) no
    C33 C341 C361 . . . 113.78(7) no
    C351 C341 C361 . . . 112.76(7) no
    C33 C341 H3411 . . . 106.7 no
    C351 C341 H3411 . . . 106.7 no
    C361 C341 H3411 . . . 102.0 no
    C341 C351 H3511 . . . 110.4 no
    C341 C351 H3512 . . . 106.0 no
    H3511 C351 H3512 . . . 111.0 no
    C341 C351 H3513 . . . 109.6 no
    H3511 C351 H3513 . . . 109.7 no
    H3512 C351 H3513 . . . 110.1 no
    C341 C361 H3611 . . . 110.1 no
    C341 C361 H3612 . . . 104.7 no
    H3611 C361 H3612 . . . 110.7 no
    C341 C361 H3613 . . . 112.2 no
    H3611 C361 H3613 . . . 108.7 no
    H3612 C361 H3613 . . . 110.4 no
    N1 C41 C421 . . . 115.66(7) no
    N1 C41 H411 . . . 107.7 no
    C421 C41 H411 . . . 110.6 no
    N1 C41 H412 . . . 107.2 no
    C421 C41 H412 . . . 105.5 no
    H411 C41 H412 . . . 110.1 no
    N1 C41 C420 . . . 115.44(7) no
    N1 C41 H413 . . . 107.8 no
    C420 C41 H413 . . . 107.7 no
    N1 C41 H414 . . . 107.6 no
    C420 C41 H414 . . . 107.6 no
    H413 C41 H414 . . . 110.7 no
    C41 C421 C431 . . . 110.18(7) no
    C41 C421 H4211 . . . 109.3 no
    C431 C421 H4211 . . . 106.1 no
    C41 C421 H4212 . . . 110.9 no
    C431 C421 H4212 . . . 110.2 no
    H4211 C421 H4212 . . . 110.1 no
    C421 C431 C441 . . . 117.63(7) no
    C421 C431 H4311 . . . 109.4 no
    C441 C431 H4311 . . . 107.1 no
    C421 C431 H4312 . . . 106.7 no
    C441 C431 H4312 . . . 107.0 no
    H4311 C431 H4312 . . . 108.9 no
    C431 C441 C451 . . . 113.72(7) no
    C431 C441 C461 . . . 113.71(7) no
    C451 C441 C461 . . . 112.74(7) no
    C431 C441 H4411 . . . 104.7 no
    C451 C441 H4411 . . . 106.0 no
    C461 C441 H4411 . . . 104.9 no
    C441 C451 H4511 . . . 111.7 no
    C441 C451 H4512 . . . 106.4 no
    H4511 C451 H4512 . . . 109.3 no
    C441 C451 H4513 . . . 108.0 no
    H4511 C451 H4513 . . . 110.7 no
    H4512 C451 H4513 . . . 110.6 no
    C441 C461 H4611 . . . 109.8 no
    C441 C461 H4612 . . . 103.0 no
    H4611 C461 H4612 . . . 112.0 no
    C441 C461 H4613 . . . 108.3 no
    H4611 C461 H4613 . . . 111.6 no
    H4612 C461 H4613 . . . 111.6 no
    C41 C420 C430 . . . 110.36(7) no
    C41 C420 H4201 . . . 108.6 no
    C430 C420 H4201 . . . 106.9 no
    C41 C420 H4202 . . . 112.0 no
    C430 C420 H4202 . . . 109.9 no
    H4201 C420 H4202 . . . 108.9 no
    C420 C430 C440 . . . 117.67(7) no
    C420 C430 H4301 . . . 108.2 no
    C440 C430 H4301 . . . 103.9 no
    C420 C430 H4302 . . . 109.4 no
    C440 C430 H4302 . . . 108.1 no
    H4301 C430 H4302 . . . 109.2 no
    C430 C440 C450 . . . 113.77(7) no
    C430 C440 C460 . . . 113.79(7) no
    C450 C440 C460 . . . 112.75(7) no
    C430 C440 H4401 . . . 105.3 no
    C450 C440 H4401 . . . 107.6 no
    C460 C440 H4401 . . . 102.4 no
    C440 C450 H4501 . . . 110.0 no
    C440 C450 H4502 . . . 108.6 no
    H4501 C450 H4502 . . . 108.7 no
    C440 C450 H4503 . . . 110.6 no
    H4501 C450 H4503 . . . 109.3 no
    H4502 C450 H4503 . . . 109.7 no
    C440 C460 H4601 . . . 111.3 no
    C440 C460 H4602 . . . 104.0 no
    H4601 C460 H4602 . . . 110.6 no
    C440 C460 H4603 . . . 111.5 no
    H4601 C460 H4603 . . . 109.5 no
    H4602 C460 H4603 . . . 109.8 no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C150 H1501 C150 . . 5_676 1.01 2.29 3.256(15) 161 no
    C23 H232 C261 . . . 0.97 1.80 2.497(15) 126 no
    C250 H2502 C161 . . 5_566 0.98 2.60 3.367(15) 136 no
    C260 H2602 C260 . . 5_556 0.98 2.15 2.841(15) 126 no
    C260 H2603 C261 . . . 0.98 1.49 2.281(15) 133 no
    C251 H2513 C250 . . 4_556 1.03 2.53 3.475(15) 152 no
data_I_100KC
_audit_creation_method     CRYSTALS_ver_14.10
_chemical_name_systematic     'tetrakis(4-methylpentyl)azanium bromide'
_chemical_name_common     'tetraisohexylammonium bromide'
_chemical_formula_moiety     'C24 H52 N +, Br -'
_chemical_formula_sum     'C24 H52 Br1 N1'
_chemical_formula_iupac     'C24 H52 N + , Br -'
_chemical_formula_weight     434.59
_chemical_melting_point     .
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'P 32 2 1'
_symmetry_space_group_name_Hall     'P 32 2"'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-y,x-y,z+2/3'
    '-x+y,-x,z+1/3'
    'y,x,-z'
    'x-y,-y,-z+1/3'
    '-x,-x+y,-z+2/3'
_cell_length_a     15.1327(3)
_cell_length_b     15.1327(3)
_cell_length_c     20.9326(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     4151.30(13)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     30678
_cell_measurement_theta_min     3
_cell_measurement_theta_max     76
_cell_measurement_temperature     100
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.150
_exptl_crystal_size_mid     0.140
_exptl_crystal_size_min     0.070
_exptl_crystal_density_diffrn     1.043
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1428
_exptl_absorpt_coefficient_mu     2.047
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis PRO; Agilent, 2011)'
_exptl_absorpt_correction_T_min     0.59
_exptl_absorpt_correction_T_max     0.87
_diffrn_ambient_temperature     100
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type
       'Oxford SuperNova Dual diffractometer with Cu at zero and Atlas detector'
_diffrn_measurement_device     'Area'
_diffrn_measurement_method     ω
_diffrn_reflns_number     88138
_diffrn_reflns_av_R_equivalents     0.040
_diffrn_reflns_theta_min     3.372
_diffrn_reflns_theta_max     76.591
_diffrn_reflns_theta_full     75.059
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     ?
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_reflns_number_total     5768
_reflns_number_gt     5336
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0444
_refine_ls_R_factor_gt     0.0408
_refine_ls_wR_factor_all     0.1280
_refine_ls_wR_factor_gt     0.1203
_refine_ls_wR_factor_ref     0.1280
_refine_ls_goodness_of_fit_ref     0.9825
_refine_ls_number_reflns     5768
_refine_ls_number_parameters     347
_refine_ls_number_restraints     648
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
;
Method = Modified Sheldrick
w = 1/[σ²(F²) + (0.09P)² + 1.26P], where P = [max(Fo²,0) + 2Fc²]/3
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_refine_ls_shift/su_max     0.0030976
_refine_ls_shift/su_mean     0.0004276
_refine_diff_density_max     0.42
_refine_diff_density_min     -0.44
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details     'Flack (1983), with 2546 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.01(3)
loop_
    _atom_type_symbol
    _atom_type_scat_Cromer_Mann_a1
    _atom_type_scat_Cromer_Mann_a2
    _atom_type_scat_Cromer_Mann_a3
    _atom_type_scat_Cromer_Mann_a4
    _atom_type_scat_Cromer_Mann_b1
    _atom_type_scat_Cromer_Mann_b2
    _atom_type_scat_Cromer_Mann_b3
    _atom_type_scat_Cromer_Mann_b4
    _atom_type_scat_Cromer_Mann_c
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C 2.3100 1.0200 1.5886 0.8650 20.8439 10.2075 0.5687 51.6512 0.2156 0.0181
                                                                          0.0091
                                'International Tables Vol C 4.2.6.8 and 6.1.1.4'
    H 0.4930 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7998 0.0030 0.0000
                                                                          0.0000
                                'International Tables Vol C 4.2.6.8 and 6.1.1.4'
    N 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.5290 0.0311
                                                                          0.0180
                                'International Tables Vol C 4.2.6.8 and 6.1.1.4'
    Br 17.1789 5.2358 5.6377 3.9851 2.1723 16.5796 0.2609 41.4328 2.9557 -0.6763
                                                                          1.2805
                                'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement     'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction     'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution     'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement     'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)'
_computing_publication_material     'CRYSTALS (Betteridge et al., 2003)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.84910(3) 0.52779(3) 0.717639(16) 0.0708 Uani 1.0000 . .
    N N1 0.58292(18) 0.42813(19) 0.59830(11) 0.0597 Uani 1.0000 . .
    C C11 0.6078(2) 0.5379(2) 0.58733(15) 0.0562 Uani 1.0000 . .
    C C12 0.7105(3) 0.6199(3) 0.61142(17) 0.0654 Uani 1.0000 . .
    C C13 0.7233(3) 0.7250(3) 0.60066(18) 0.0715 Uani 1.0000 . .
    C C14 0.8317(4) 0.8128(3) 0.6056(2) 0.0853 Uani 1.0000 . .
    C C15 0.8367(5) 0.9129(4) 0.5891(3) 0.1042 Uani 1.0000 . .
    C C16 0.8822(4) 0.8187(4) 0.6672(3) 0.1063 Uani 1.0000 . .
    C C21 0.4809(2) 0.3607(2) 0.56551(14) 0.0618 Uani 1.0000 . .
    C C22 0.4398(2) 0.2472(2) 0.57046(18) 0.0750 Uani 1.0000 . .
    C C230 0.3394(6) 0.1880(4) 0.5326(4) 0.0987 Uani 0.272(7) 2 1
    C C240 0.2454(6) 0.1122(7) 0.5713(6) 0.1182 Uani 0.272(7) 2 1
    C C250 0.1500(9) 0.0558(13) 0.5307(10) 0.1141 Uani 0.272(7) 2 1
    C C260 0.2638(10) 0.0384(10) 0.6107(7) 0.0969 Uani 0.272(7) 2 1
    C C231 0.3301(3) 0.1888(3) 0.5483(2) 0.0736 Uani 0.728(7) 2 2
    C C241 0.2840(3) 0.0737(3) 0.54184(18) 0.0907 Uani 0.728(7) 2 2
    C C251 0.1716(5) 0.0191(4) 0.5286(4) 0.1279 Uani 0.728(7) 2 2
    C C261 0.3410(5) 0.0437(4) 0.4932(3) 0.1087 Uani 0.728(7) 2 2
    C C31 0.6670(2) 0.4121(3) 0.57097(12) 0.0647 Uani 1.0000 . .
    C C32 0.6922(2) 0.4400(3) 0.50194(13) 0.0692 Uani 1.0000 . .
    C C33 0.7766(3) 0.4200(3) 0.48021(15) 0.0844 Uani 1.0000 . .
    C C340 0.7886(7) 0.4150(10) 0.4082(3) 0.1042 Uani 0.235(14) 3 1
    C C350 0.8907(13) 0.427(2) 0.3893(4) 0.1107 Uani 0.235(14) 3 1
    C C360 0.7663(19) 0.4883(18) 0.3713(5) 0.1086 Uani 0.235(14) 3 1
    C C341 0.8028(3) 0.4361(4) 0.4100(2) 0.1019 Uani 0.765(14) 3 2
    C C351 0.8816(5) 0.4067(7) 0.3908(3) 0.1122 Uani 0.765(14) 3 2
    C C361 0.8325(8) 0.5404(7) 0.3879(3) 0.1221 Uani 0.765(14) 3 2
    C C41 0.5799(2) 0.4083(3) 0.66950(13) 0.0702 Uani 1.0000 . .
    C C421 0.4941(5) 0.3990(7) 0.7027(2) 0.0629 Uani 0.451(8) 4 1
    C C431 0.4846(5) 0.3504(5) 0.7677(2) 0.0626 Uani 0.451(8) 4 1
    C C441 0.4185(4) 0.3629(4) 0.8146(2) 0.0622 Uani 0.451(8) 4 1
    C C451 0.4193(6) 0.3197(7) 0.8796(3) 0.0799 Uani 0.451(8) 4 1
    C C461 0.3111(5) 0.3227(7) 0.7909(3) 0.0697 Uani 0.451(8) 4 1
    C C420 0.5196(5) 0.4493(6) 0.7114(2) 0.0712 Uani 0.549(8) 4 2
    C C430 0.4995(4) 0.4038(5) 0.7788(2) 0.0880 Uani 0.549(8) 4 2
    C C440 0.4069(5) 0.2967(5) 0.7861(3) 0.0958 Uani 0.549(8) 4 2
    C C450 0.3956(6) 0.2539(8) 0.8534(4) 0.1118 Uani 0.549(8) 4 2
    C C460 0.3084(5) 0.2896(7) 0.7634(4) 0.0991 Uani 0.549(8) 4 2
    H H111 0.5544 0.5471 0.6067 0.0670 Uiso 1.0000 . .
    H H112 0.6029 0.5462 0.5425 0.0656 Uiso 1.0000 . .
    H H121 0.7153 0.6067 0.6572 0.0791 Uiso 1.0000 . .
    H H122 0.7644 0.6135 0.5893 0.0793 Uiso 1.0000 . .
    H H131 0.6874 0.7356 0.6360 0.0859 Uiso 1.0000 . .
    H H132 0.6905 0.7267 0.5622 0.0854 Uiso 1.0000 . .
    H H141 0.8717 0.8004 0.5744 0.1021 Uiso 1.0000 . .
    H H151 0.9074 0.9697 0.5920 0.1558 Uiso 1.0000 . .
    H H152 0.7959 0.9239 0.6212 0.1561 Uiso 1.0000 . .
    H H153 0.8086 0.9093 0.5473 0.1558 Uiso 1.0000 . .
    H H161 0.9502 0.8787 0.6662 0.1585 Uiso 1.0000 . .
    H H162 0.8417 0.8258 0.7000 0.1589 Uiso 1.0000 . .
    H H163 0.8866 0.7575 0.6732 0.1584 Uiso 1.0000 . .
    H H211 0.4333 0.3767 0.5856 0.0742 Uiso 1.0000 . .
    H H212 0.4872 0.3804 0.5207 0.0733 Uiso 1.0000 . .
    H H221 0.4272 0.2271 0.6153 0.0902 Uiso 0.272(7) 2 1
    H H222 0.4889 0.2304 0.5537 0.0899 Uiso 0.272(7) 2 1
    H H2301 0.3233 0.2365 0.5146 0.1172 Uiso 0.272(7) 2 1
    H H2302 0.3493 0.1498 0.4991 0.1172 Uiso 0.272(7) 2 1
    H H2401 0.2334 0.1536 0.6031 0.1391 Uiso 0.272(7) 2 1
    H H2501 0.1100 -0.0143 0.5451 0.1700 Uiso 0.272(7) 2 1
    H H2502 0.1101 0.0891 0.5357 0.1701 Uiso 0.272(7) 2 1
    H H2503 0.1685 0.0575 0.4864 0.1700 Uiso 0.272(7) 2 1
    H H2601 0.2441 0.0397 0.6534 0.1409 Uiso 0.272(7) 2 1
    H H2602 0.3340 0.0567 0.6095 0.1408 Uiso 0.272(7) 2 1
    H H2603 0.2233 -0.0285 0.5945 0.1410 Uiso 0.272(7) 2 1
    H H223 0.4452 0.2295 0.6150 0.0902 Uiso 0.728(7) 2 2
    H H224 0.4790 0.2275 0.5454 0.0894 Uiso 0.728(7) 2 2
    H H2311 0.2904 0.2060 0.5749 0.0886 Uiso 0.728(7) 2 2
    H H2312 0.3287 0.2112 0.5065 0.0890 Uiso 0.728(7) 2 2
    H H2411 0.2895 0.0474 0.5839 0.1099 Uiso 0.728(7) 2 2
    H H2511 0.1484 -0.0523 0.5193 0.1930 Uiso 0.728(7) 2 2
    H H2512 0.1359 0.0218 0.5673 0.1931 Uiso 0.728(7) 2 2
    H H2513 0.1588 0.0507 0.4922 0.1930 Uiso 0.728(7) 2 2
    H H2611 0.3151 -0.0298 0.4950 0.1651 Uiso 0.728(7) 2 2
    H H2612 0.4129 0.0790 0.5013 0.1653 Uiso 0.728(7) 2 2
    H H2613 0.3308 0.0611 0.4502 0.1652 Uiso 0.728(7) 2 2
    H H311 0.7273 0.4520 0.5973 0.0777 Uiso 1.0000 . .
    H H312 0.6436 0.3398 0.5768 0.0780 Uiso 1.0000 . .
    H H321 0.7161 0.5121 0.4968 0.0830 Uiso 1.0000 . .
    H H322 0.6317 0.4013 0.4755 0.0832 Uiso 1.0000 . .
    H H331 0.8416 0.4729 0.4978 0.1010 Uiso 0.235(14) 3 1
    H H332 0.7616 0.3538 0.4975 0.1011 Uiso 0.235(14) 3 1
    H H3401 0.7367 0.3456 0.3938 0.1250 Uiso 0.235(14) 3 1
    H H3501 0.8772 0.3671 0.3578 0.1659 Uiso 0.235(14) 3 1
    H H3502 0.9310 0.4988 0.3664 0.1659 Uiso 0.235(14) 3 1
    H H3503 0.9279 0.4248 0.4310 0.1660 Uiso 0.235(14) 3 1
    H H3601 0.8372 0.5394 0.3421 0.1620 Uiso 0.235(14) 3 1
    H H3602 0.7512 0.5320 0.4087 0.1620 Uiso 0.235(14) 3 1
    H H3603 0.6973 0.4389 0.3408 0.1620 Uiso 0.235(14) 3 1
    H H333 0.8410 0.4680 0.5051 0.1010 Uiso 0.765(14) 3 2
    H H334 0.7583 0.3499 0.4906 0.1016 Uiso 0.765(14) 3 2
    H H3411 0.7362 0.3894 0.3856 0.1232 Uiso 0.765(14) 3 2
    H H3511 0.8947 0.4176 0.3456 0.1669 Uiso 0.765(14) 3 2
    H H3512 0.9455 0.4466 0.4127 0.1670 Uiso 0.765(14) 3 2
    H H3513 0.8574 0.3355 0.3985 0.1667 Uiso 0.765(14) 3 2
    H H3611 0.8677 0.5530 0.3471 0.1837 Uiso 0.765(14) 3 2
    H H3612 0.8756 0.5900 0.4189 0.1838 Uiso 0.765(14) 3 2
    H H3613 0.7705 0.5435 0.3810 0.1842 Uiso 0.765(14) 3 2
    H H411 0.6437 0.4601 0.6882 0.0839 Uiso 0.488(8) 4 1
    H H412 0.5746 0.3417 0.6744 0.0838 Uiso 0.488(8) 4 1
    H H4211 0.5063 0.4671 0.7098 0.0752 Uiso 0.451(8) 4 1
    H H4212 0.4314 0.3617 0.6774 0.0760 Uiso 0.451(8) 4 1
    H H4311 0.5531 0.3822 0.7864 0.0761 Uiso 0.451(8) 4 1
    H H4312 0.4598 0.2785 0.7609 0.0761 Uiso 0.451(8) 4 1
    H H4411 0.4458 0.4353 0.8206 0.0746 Uiso 0.451(8) 4 1
    H H4511 0.3658 0.3187 0.9059 0.1207 Uiso 0.451(8) 4 1
    H H4512 0.4850 0.3624 0.8991 0.1210 Uiso 0.451(8) 4 1
    H H4513 0.4075 0.2516 0.8756 0.1211 Uiso 0.451(8) 4 1
    H H4611 0.2701 0.3296 0.8236 0.1047 Uiso 0.451(8) 4 1
    H H4612 0.2832 0.2520 0.7797 0.1044 Uiso 0.451(8) 4 1
    H H4613 0.3125 0.3608 0.7532 0.1047 Uiso 0.451(8) 4 1
    H H413 0.6506 0.4414 0.6837 0.0835 Uiso 0.512(8) 4 2
    H H414 0.5500 0.3352 0.6763 0.0837 Uiso 0.512(8) 4 2
    H H4201 0.5618 0.5222 0.7142 0.0850 Uiso 0.549(8) 4 2
    H H4202 0.4552 0.4334 0.6912 0.0847 Uiso 0.549(8) 4 2
    H H4301 0.4878 0.4486 0.8057 0.1051 Uiso 0.549(8) 4 2
    H H4302 0.5607 0.4039 0.7940 0.1050 Uiso 0.549(8) 4 2
    H H4401 0.4191 0.2526 0.7565 0.1143 Uiso 0.549(8) 4 2
    H H4501 0.3669 0.1815 0.8524 0.1669 Uiso 0.549(8) 4 2
    H H4502 0.3512 0.2693 0.8787 0.1667 Uiso 0.549(8) 4 2
    H H4503 0.4613 0.2848 0.8742 0.1669 Uiso 0.549(8) 4 2
    H H4601 0.2601 0.2199 0.7557 0.1480 Uiso 0.549(8) 4 2
    H H4602 0.2826 0.3158 0.7955 0.1482 Uiso 0.549(8) 4 2
    H H4603 0.3192 0.3269 0.7245 0.1479 Uiso 0.549(8) 4 2
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C11 . . 1.526(4) no
    N1 C21 . . 1.524(3) no
    N1 C31 . . 1.521(3) no
    N1 C41 . . 1.516(3) no
    C11 C12 . . 1.510(5) no
    C11 H111 . . 0.975 no
    C11 H112 . . 0.954 no
    C12 C13 . . 1.519(5) no
    C12 H121 . . 0.989 no
    C12 H122 . . 0.983 no
    C13 C14 . . 1.512(6) no
    C13 H131 . . 0.978 no
    C13 H132 . . 0.953 no
    C14 C15 . . 1.517(6) no
    C14 C16 . . 1.478(6) no
    C14 H141 . . 0.970 no
    C15 H151 . . 0.984 no
    C15 H152 . . 0.982 no
    C15 H153 . . 0.963 no
    C16 H161 . . 0.974 no
    C16 H162 . . 0.961 no
    C16 H163 . . 0.971 no
    C21 C22 . . 1.510(3) no
    C21 H211 . . 0.962 no
    C21 H212 . . 0.973 no
    C22 C230 . . 1.542(7) no
    C22 H221 . . 0.975 no
    C22 H222 . . 0.965 no
    C22 C231 . . 1.511(5) no
    C22 H223 . . 0.985 no
    C22 H224 . . 0.945 no
    C230 C240 . . 1.536(7) no
    C230 H2301 . . 0.959 no
    C230 H2302 . . 0.968 no
    C240 C250 . . 1.517(7) no
    C240 C260 . . 1.522(7) no
    C240 H2401 . . 0.992 no
    C250 H2501 . . 0.969 no
    C250 H2502 . . 0.965 no
    C250 H2503 . . 0.966 no
    C260 H2601 . . 0.946 no
    C260 H2602 . . 0.955 no
    C260 H2603 . . 0.946 no
    C231 C241 . . 1.524(5) no
    C231 H2311 . . 0.948 no
    C231 H2312 . . 0.942 no
    C241 C251 . . 1.499(6) no
    C241 C261 . . 1.541(6) no
    C241 H2411 . . 0.988 no
    C251 H2511 . . 0.974 no
    C251 H2512 . . 0.985 no
    C251 H2513 . . 0.971 no
    C261 H2611 . . 0.977 no
    C261 H2612 . . 0.958 no
    C261 H2613 . . 0.971 no
    C31 C32 . . 1.500(3) no
    C31 H311 . . 0.975 no
    C31 H312 . . 0.975 no
    C32 C33 . . 1.522(3) no
    C32 H321 . . 0.968 no
    C32 H322 . . 0.975 no
    C33 C340 . . 1.524(7) no
    C33 H331 . . 0.978 no
    C33 H332 . . 0.979 no
    C33 C341 . . 1.509(5) no
    C33 H333 . . 1.021 no
    C33 H334 . . 0.977 no
    C340 C350 . . 1.514(7) no
    C340 C360 . . 1.521(7) no
    C340 H3401 . . 0.993 no
    C350 H3501 . . 1.058 no
    C350 H3502 . . 1.055 no
    C350 H3503 . . 1.049 no
    C360 H3601 . . 1.137 no
    C360 H3602 . . 1.120 no
    C360 H3603 . . 1.130 no
    C341 C351 . . 1.520(5) no
    C341 C361 . . 1.483(6) no
    C341 H3411 . . 1.031 no
    C351 H3511 . . 0.962 no
    C351 H3512 . . 0.963 no
    C351 H3513 . . 0.963 no
    C361 H3611 . . 0.974 no
    C361 H3612 . . 0.959 no
    C361 H3613 . . 0.974 no
    C41 C421 . . 1.416(5) no
    C41 H411 . . 0.972 no
    C41 H412 . . 0.976 no
    C41 C420 . . 1.597(5) no
    C41 H413 . . 0.975 no
    C41 H414 . . 0.975 no
    C421 C431 . . 1.518(5) no
    C421 H4211 . . 0.963 no
    C421 H4212 . . 0.982 no
    C431 C441 . . 1.480(6) no
    C431 H4311 . . 0.980 no
    C431 H4312 . . 0.968 no
    C441 C451 . . 1.511(5) no
    C441 C461 . . 1.506(6) no
    C441 H4411 . . 0.966 no
    C451 H4511 . . 0.973 no
    C451 H4512 . . 0.965 no
    C451 H4513 . . 0.958 no
    C461 H4611 . . 0.965 no
    C461 H4612 . . 0.962 no
    C461 H4613 . . 0.971 no
    C420 C430 . . 1.532(5) no
    C420 H4201 . . 0.961 no
    C420 H4202 . . 0.975 no
    C430 C440 . . 1.530(6) no
    C430 H4301 . . 0.964 no
    C430 H4302 . . 0.978 no
    C440 C450 . . 1.524(6) no
    C440 C460 . . 1.516(6) no
    C440 H4401 . . 0.993 no
    C450 H4501 . . 0.956 no
    C450 H4502 . . 0.971 no
    C450 H4503 . . 0.965 no
    C460 H4601 . . 0.949 no
    C460 H4602 . . 0.957 no
    C460 H4603 . . 0.958 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C11 N1 C21 . . . 106.09(17) no
    C11 N1 C31 . . . 110.2(2) no
    C21 N1 C31 . . . 111.9(2) no
    C11 N1 C41 . . . 109.2(2) no
    C21 N1 C41 . . . 112.9(2) no
    C31 N1 C41 . . . 106.47(12) no
    N1 C11 C12 . . . 115.9(2) no
    N1 C11 H111 . . . 108.8 no
    C12 C11 H111 . . . 109.2 no
    N1 C11 H112 . . . 107.3 no
    C12 C11 H112 . . . 109.7 no
    H111 C11 H112 . . . 105.4 no
    C11 C12 C13 . . . 110.5(3) no
    C11 C12 H121 . . . 107.9 no
    C13 C12 H121 . . . 111.8 no
    C11 C12 H122 . . . 109.0 no
    C13 C12 H122 . . . 110.8 no
    H121 C12 H122 . . . 106.7 no
    C12 C13 C14 . . . 115.1(3) no
    C12 C13 H131 . . . 105.6 no
    C14 C13 H131 . . . 104.6 no
    C12 C13 H132 . . . 111.0 no
    C14 C13 H132 . . . 112.6 no
    H131 C13 H132 . . . 107.1 no
    C13 C14 C15 . . . 110.7(4) no
    C13 C14 C16 . . . 114.4(4) no
    C15 C14 C16 . . . 111.8(4) no
    C13 C14 H141 . . . 106.9 no
    C15 C14 H141 . . . 108.4 no
    C16 C14 H141 . . . 104.2 no
    C14 C15 H151 . . . 110.4 no
    C14 C15 H152 . . . 107.1 no
    H151 C15 H152 . . . 108.1 no
    C14 C15 H153 . . . 110.5 no
    H151 C15 H153 . . . 111.2 no
    H152 C15 H153 . . . 109.4 no
    C14 C16 H161 . . . 108.2 no
    C14 C16 H162 . . . 106.9 no
    H161 C16 H162 . . . 110.3 no
    C14 C16 H163 . . . 109.6 no
    H161 C16 H163 . . . 110.3 no
    H162 C16 H163 . . . 111.5 no
    N1 C21 C22 . . . 115.72(5) no
    N1 C21 H211 . . . 105.6 no
    C22 C21 H211 . . . 108.7 no
    N1 C21 H212 . . . 108.5 no
    C22 C21 H212 . . . 109.6 no
    H211 C21 H212 . . . 108.5 no
    C21 C22 C230 . . . 110.58(7) no
    C21 C22 H221 . . . 109.0 no
    C230 C22 H221 . . . 109.3 no
    C21 C22 H222 . . . 110.0 no
    C230 C22 H222 . . . 109.0 no
    H221 C22 H222 . . . 108.8 no
    C21 C22 C231 . . . 110.57(7) no
    C21 C22 H223 . . . 109.4 no
    C231 C22 H223 . . . 110.4 no
    C21 C22 H224 . . . 110.7 no
    C231 C22 H224 . . . 108.9 no
    H223 C22 H224 . . . 106.8 no
    C22 C230 C240 . . . 116.03(7) no
    C22 C230 H2301 . . . 108.1 no
    C240 C230 H2301 . . . 106.5 no
    C22 C230 H2302 . . . 108.5 no
    C240 C230 H2302 . . . 107.3 no
    H2301 C230 H2302 . . . 110.2 no
    C230 C240 C250 . . . 113.02(7) no
    C230 C240 C260 . . . 113.10(7) no
    C250 C240 C260 . . . 111.23(7) no
    C230 C240 H2401 . . . 106.0 no
    C250 C240 H2401 . . . 107.9 no
    C260 C240 H2401 . . . 104.9 no
    C240 C250 H2501 . . . 109.9 no
    C240 C250 H2502 . . . 108.3 no
    H2501 C250 H2502 . . . 109.0 no
    C240 C250 H2503 . . . 109.9 no
    H2501 C250 H2503 . . . 110.0 no
    H2502 C250 H2503 . . . 109.8 no
    C240 C260 H2601 . . . 108.8 no
    C240 C260 H2602 . . . 111.1 no
    H2601 C260 H2602 . . . 109.5 no
    C240 C260 H2603 . . . 109.5 no
    H2601 C260 H2603 . . . 108.5 no
    H2602 C260 H2603 . . . 109.4 no
    C22 C231 C241 . . . 115.87(7) no
    C22 C231 H2311 . . . 108.7 no
    C241 C231 H2311 . . . 112.1 no
    C22 C231 H2312 . . . 106.9 no
    C241 C231 H2312 . . . 104.5 no
    H2311 C231 H2312 . . . 108.4 no
    C231 C241 C251 . . . 113.03(7) no
    C231 C241 C261 . . . 113.03(7) no
    C251 C241 C261 . . . 111.26(7) no
    C231 C241 H2411 . . . 107.5 no
    C251 C241 H2411 . . . 104.1 no
    C261 C241 H2411 . . . 107.3 no
    C241 C251 H2511 . . . 109.2 no
    C241 C251 H2512 . . . 108.7 no
    H2511 C251 H2512 . . . 108.0 no
    C241 C251 H2513 . . . 108.9 no
    H2511 C251 H2513 . . . 109.9 no
    H2512 C251 H2513 . . . 112.0 no
    C241 C261 H2611 . . . 110.2 no
    C241 C261 H2612 . . . 111.4 no
    H2611 C261 H2612 . . . 109.0 no
    C241 C261 H2613 . . . 110.2 no
    H2611 C261 H2613 . . . 108.4 no
    H2612 C261 H2613 . . . 107.6 no
    N1 C31 C32 . . . 115.62(5) no
    N1 C31 H311 . . . 106.7 no
    C32 C31 H311 . . . 110.1 no
    N1 C31 H312 . . . 105.6 no
    C32 C31 H312 . . . 109.6 no
    H311 C31 H312 . . . 109.0 no
    C31 C32 C33 . . . 110.61(5) no
    C31 C32 H321 . . . 108.9 no
    C33 C32 H321 . . . 108.2 no
    C31 C32 H322 . . . 110.3 no
    C33 C32 H322 . . . 109.9 no
    H321 C32 H322 . . . 108.9 no
    C32 C33 C340 . . . 115.95(7) no
    C32 C33 H331 . . . 108.9 no
    C340 C33 H331 . . . 108.4 no
    C32 C33 H332 . . . 107.7 no
    C340 C33 H332 . . . 106.8 no
    H331 C33 H332 . . . 108.9 no
    C32 C33 C341 . . . 115.92(7) no
    C32 C33 H333 . . . 107.7 no
    C341 C33 H333 . . . 107.5 no
    C32 C33 H334 . . . 109.9 no
    C341 C33 H334 . . . 107.5 no
    H333 C33 H334 . . . 108.1 no
    C33 C340 C350 . . . 113.05(7) no
    C33 C340 C360 . . . 113.07(7) no
    C350 C340 C360 . . . 111.25(7) no
    C33 C340 H3401 . . . 107.6 no
    C350 C340 H3401 . . . 105.5 no
    C360 C340 H3401 . . . 105.7 no
    C340 C350 H3501 . . . 108.2 no
    C340 C350 H3502 . . . 106.0 no
    H3501 C350 H3502 . . . 111.3 no
    C340 C350 H3503 . . . 108.2 no
    H3501 C350 H3503 . . . 111.3 no
    H3502 C350 H3503 . . . 111.6 no
    C340 C360 H3601 . . . 107.0 no
    C340 C360 H3602 . . . 105.0 no
    H3601 C360 H3602 . . . 112.1 no
    C340 C360 H3603 . . . 105.8 no
    H3601 C360 H3603 . . . 113.1 no
    H3602 C360 H3603 . . . 113.1 no
    C33 C341 C351 . . . 113.06(7) no
    C33 C341 C361 . . . 113.08(7) no
    C351 C341 C361 . . . 111.28(7) no
    C33 C341 H3411 . . . 106.5 no
    C351 C341 H3411 . . . 107.9 no
    C361 C341 H3411 . . . 104.4 no
    C341 C351 H3511 . . . 109.6 no
    C341 C351 H3512 . . . 112.3 no
    H3511 C351 H3512 . . . 107.7 no
    C341 C351 H3513 . . . 111.6 no
    H3511 C351 H3513 . . . 106.7 no
    H3512 C351 H3513 . . . 108.6 no
    C341 C361 H3611 . . . 109.2 no
    C341 C361 H3612 . . . 110.3 no
    H3611 C361 H3612 . . . 110.5 no
    C341 C361 H3613 . . . 108.1 no
    H3611 C361 H3613 . . . 107.8 no
    H3612 C361 H3613 . . . 110.9 no
    N1 C41 C421 . . . 115.98(7) no
    N1 C41 H411 . . . 108.5 no
    C421 C41 H411 . . . 112.0 no
    N1 C41 H412 . . . 106.6 no
    C421 C41 H412 . . . 104.4 no
    H411 C41 H412 . . . 109.0 no
    N1 C41 C420 . . . 115.47(7) no
    N1 C41 H413 . . . 106.4 no
    C420 C41 H413 . . . 109.1 no
    N1 C41 H414 . . . 108.7 no
    C420 C41 H414 . . . 109.3 no
    H413 C41 H414 . . . 107.6 no
    C41 C421 C431 . . . 110.34(7) no
    C41 C421 H4211 . . . 107.1 no
    C431 C421 H4211 . . . 107.5 no
    C41 C421 H4212 . . . 111.5 no
    C431 C421 H4212 . . . 111.9 no
    H4211 C421 H4212 . . . 108.2 no
    C421 C431 C441 . . . 116.02(7) no
    C421 C431 H4311 . . . 107.5 no
    C441 C431 H4311 . . . 106.7 no
    C421 C431 H4312 . . . 107.6 no
    C441 C431 H4312 . . . 109.6 no
    H4311 C431 H4312 . . . 109.3 no
    C431 C441 C451 . . . 112.96(7) no
    C431 C441 C461 . . . 112.97(7) no
    C451 C441 C461 . . . 111.23(7) no
    C431 C441 H4411 . . . 107.3 no
    C451 C441 H4411 . . . 106.5 no
    C461 C441 H4411 . . . 105.3 no
    C441 C451 H4511 . . . 109.3 no
    C441 C451 H4512 . . . 108.6 no
    H4511 C451 H4512 . . . 110.0 no
    C441 C451 H4513 . . . 110.5 no
    H4511 C451 H4513 . . . 109.1 no
    H4512 C451 H4513 . . . 109.4 no
    C441 C461 H4611 . . . 110.1 no
    C441 C461 H4612 . . . 108.4 no
    H4611 C461 H4612 . . . 110.1 no
    C441 C461 H4613 . . . 109.3 no
    H4611 C461 H4613 . . . 109.7 no
    H4612 C461 H4613 . . . 109.3 no
    C41 C420 C430 . . . 110.73(7) no
    C41 C420 H4201 . . . 107.3 no
    C430 C420 H4201 . . . 109.2 no
    C41 C420 H4202 . . . 111.1 no
    C430 C420 H4202 . . . 109.8 no
    H4201 C420 H4202 . . . 108.6 no
    C420 C430 C440 . . . 116.01(7) no
    C420 C430 H4301 . . . 106.6 no
    C440 C430 H4301 . . . 107.0 no
    C420 C430 H4302 . . . 109.0 no
    C440 C430 H4302 . . . 109.6 no
    H4301 C430 H4302 . . . 108.3 no
    C430 C440 C450 . . . 113.01(7) no
    C430 C440 C460 . . . 113.08(7) no
    C450 C440 C460 . . . 111.22(7) no
    C430 C440 H4401 . . . 105.6 no
    C450 C440 H4401 . . . 108.0 no
    C460 C440 H4401 . . . 105.3 no
    C440 C450 H4501 . . . 111.0 no
    C440 C450 H4502 . . . 110.3 no
    H4501 C450 H4502 . . . 108.2 no
    C440 C450 H4503 . . . 110.0 no
    H4501 C450 H4503 . . . 109.4 no
    H4502 C450 H4503 . . . 107.8 no
    C440 C460 H4601 . . . 108.3 no
    C440 C460 H4602 . . . 109.9 no
    H4601 C460 H4602 . . . 109.5 no
    C440 C460 H4603 . . . 110.6 no
    H4601 C460 H4603 . . . 108.6 no
    H4602 C460 H4603 . . . 109.9 no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C230 H2302 C261 . . . 0.97 1.55 2.346(11) 136 no
    C250 H2502 C250 . . 4_556 0.97 2.05 2.784(11) 131 no
    C260 H2601 C260 . . 5_556 0.95 1.80 2.552(11) 134 no

_exptl_special_details
;
The crystal was initially placed in the cold stream of an Oxford Cryosystems
open-flow nitrogen cryostat (Cosier & Glazer, 1986) at 100 K with a nominal
stability of 0.1 K. On completion, the crystal was warmed to 300 K at
120 K h⁻¹, where it remained for approximately 30 min. It was then cooled to
250 K (120 K h⁻¹), where a second data collection was recorded, before
cooling to 100 K (120 K h⁻¹) for a third data collection.
;

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_vrf_PUBL012_GLOBAL
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: Example CIF
;
# end Validation Reply Form
