data_xtest4 

_chemical_formula_iucr                 'C20 H26 O2'
_chemical_formula_sum                  'C20 H26 O2'
_chemical_formula_moiety               'C20 H26 O2'
_chemical_formula_weight               298.42
_cell_length_a                         10.568(4)
_cell_length_b                         10.622(6)
_cell_length_c                         8.545(4)
_cell_angle_alpha                      106.39(4)
_cell_angle_beta                       107.50(3)
_cell_angle_gamma                      83.38(4)
_cell_volume                           877.1(7)
_cell_formula_units_Z                  2
_cell_measurement_temperature          24.0
_cell_measurement_reflns_used          17
_cell_measurement_theta_min            7.81
_cell_measurement_theta_max            13.06
#------------------------------------------------------------------------------
_symmetry_cell_setting                 triclinic
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1
_symmetry_space_group_name_Hall        ?
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
#------------------------------------------------------------------------------
_exptl_crystal_description            'plate'
_exptl_crystal_colour                 'white'
_exptl_crystal_size_max                0.300
_exptl_crystal_size_mid                0.300
_exptl_crystal_size_min                0.100
_exptl_crystal_density_diffrn          1.130
_exptl_crystal_density_meas        ?
_exptl_crystal_F_000                    324.00
_exptl_absorpt_coefficient_mu       0.0662
_exptl_absorpt_correction_type         empirical
_exptl_absorpt_process_details        ψ-scan
_exptl_absorpt_correction_T_max        0.86
_exptl_absorpt_correction_T_min        1.00
#------------------------------------------------------------------------------
_diffrn_special_details                none
_diffrn_ambient_temperature            297
_diffrn_radiation_wavelength           0.71069
_diffrn_radiation_type                 MoK\a
_diffrn_radiation_source              'X-ray tube'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector             ?
_diffrn_measurement_device            'AFC6S'
_diffrn_measurement_method            'ω/2θ'

_diffrn_standards_number              3
_diffrn_standards_interval_count      150
_diffrn_standards_decay_%             -2.70
_reflns_number_total                   3907
_reflns_number_observed                2912
_reflns_observed_criterion            'I<2.5\s(I)'

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
   1 1 1    0 0 2    0 -1 2  

_diffrn_reflns_number                  3097
_diffrn_reflns_av_R_equivalents        0.023
_diffrn_reflns_av_sigmaI/netI          ?
_diffrn_reflns_limit_h_min                   0
_diffrn_reflns_limit_h_max                  13
_diffrn_reflns_limit_k_min           -13
_diffrn_reflns_limit_k_max             13
_diffrn_reflns_limit_l_min         -10
_diffrn_reflns_limit_l_max             10
_diffrn_reflns_theta_min               2.5
_diffrn_reflns_theta_max              25
_diffrn_reflns_reduction_process       ?

_diffrn_orient_matrix_U_11               0.09561
_diffrn_orient_matrix_U_12              -0.00918
_diffrn_orient_matrix_U_13               0.06298
_diffrn_orient_matrix_U_21               0.02655
_diffrn_orient_matrix_U_22               0.01047
_diffrn_orient_matrix_U_23              -0.09840
_diffrn_orient_matrix_U_31               0.00283
_diffrn_orient_matrix_U_32               0.09720
_diffrn_orient_matrix_U_33               0.05010
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  0    40 0.002 0.002    'International Tables'
  H  0    52 0.000 0.000    'International Tables'
  O  0     4 0.008 0.006    'International Tables'
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  O1     0.5809 0.6865 0.0846 0.0520 Uij yes ?
   O2     0.7136(9) 0.7936(7) 0.3344(10) 0.0766 Uij yes ?
   C1     0.7747(10) 0.3972(10) 0.012(1) 0.0693 Uij yes ?
   C2     0.661(1) 0.413(1) -0.142(1) 0.0750 Uij yes ?
   C3     0.5620(10) 0.4487(8) -0.036(1) 0.0559 Uij yes ?
   C4     0.579(1) 0.3374(9) 0.053(2) 0.0841 Uij yes ?
   C5     0.543(1) 0.401(1) 0.218(2) 0.1061 Uij yes ?
   C6     0.579(1) 0.545(1) 0.266(1) 0.0850 Uij yes ?
   C7     0.6254(10) 0.5582(8) 0.120(1) 0.0526 Uij yes ?
   C8     0.7721(10) 0.5335(9) 0.140(1) 0.0604 Uij yes ?
   C9     0.726(1) 0.2970(10) 0.073(2) 0.0897 Uij yes ?
   C10    0.674(1) 0.521(1) -0.224(1) 0.075(3) Uij yes ?
   C11    0.628(1) 0.284(1) -0.287(1) 0.082(3) Uij yes ?
   C12    0.631(1) 0.7938(9) 0.204(1) 0.0545 Uij yes ?
   C13    0.578(1) 0.9158(9) 0.140(1) 0.0603 Uij yes ?
   C14    0.6083(10) 1.037(1) 0.286(1) 0.070(3) Uij yes ?
   C15    0.6402(9) 0.9182(8) 0.003(1) 0.042(2) Uij yes ?
   C16    0.5623(10) 0.9200(9) -0.159(1) 0.058(2) Uij yes ?
   C17    0.620(1) 0.915(1) -0.288(1) 0.067(3) Uij yes ?
   C18    0.752(1) 0.914(1) -0.252(1) 0.076(3) Uij yes ?
   C19    0.8330(10) 0.9147(10) -0.095(1) 0.066(3) Uij yes ?
   C20    0.7734(10) 0.9146(9) 0.031(1) 0.050(2) Uij yes ?
   O3     0.2920(9) 0.8240(7) 0.257(1) 0.0896 Uij yes ?
   O4     0.1083(7) 0.9335(6) 0.3042(9) 0.0585 Uij yes ?
   C21    0.1613(9) 1.0612(9) 0.333(1) 0.0539 Uij yes ?
   C22    0.195(1) 1.0766(9) 0.178(1) 0.0712 Uij yes ?
   C23    0.152(1) 1.223(1) 0.174(2) 0.1024 Uij yes ?
   C24    0.113(1) 1.282(1) 0.335(2) 0.0829 Uij yes ?
   C25    0.225(1) 1.3250(10) 0.493(2) 0.0999 Uij yes ?
   C26    0.229(1) 1.227(1) 0.597(1) 0.0867 Uij yes ?
   C27    0.277(1) 1.0961(10) 0.500(1) 0.0657 Uij yes ?
   C28    0.0571(10) 1.1658(9) 0.371(1) 0.0606 Uij yes ?
   C29    0.084(1) 1.2040(10) 0.562(2) 0.0954 Uij yes ?
   C30    0.058(1) 1.100(1) 0.637(2) 0.112(4) Uij yes ?
   C31    0.004(1) 1.329(1) 0.630(2) 0.131(5) Uij yes ?
   C32    0.181(1) 0.8253(9) 0.274(1) 0.0648 Uij yes ?
   C33    0.115(1) 0.7091(10) 0.279(1) 0.0662 Uij yes ?
   C34    0.152(1) 0.582(1) 0.162(1) 0.082(3) Uij yes ?
   C35    0.1515(9) 0.7015(8) 0.463(1) 0.043(2) Uij yes ?
   C36    0.053(1) 0.7107(10) 0.539(1) 0.069(3) Uij yes ?
   C37    0.093(1) 0.706(1) 0.715(2) 0.087(3) Uij yes ?
   C38    0.224(1) 0.697(1) 0.796(1) 0.077(3) Uij yes ?
   C39    0.316(1) 0.689(1) 0.720(1) 0.077(3) Uij yes ?
   C40    0.280(1) 0.6900(10) 0.553(1) 0.066(3) Uij yes ?
   H1     0.8613 0.3655 -0.0222 0.0602 Uij ? ?
   H2     0.4699 0.4703 -0.0973 0.0460 Uij ? ?
   H3     0.5246 0.2659 -0.0256 0.0759 Uij ? ?
   H4     0.4472 0.3894 0.1986 0.0876 Uij ? ?
   H5     0.5882 0.3521 0.2997 0.0876 Uij ? ?
   H6     0.5035 0.5990 0.2806 0.0719 Uij ? ?
   H7     0.6465 0.5606 0.3743 0.0719 Uij ? ?
   H8     0.8246 0.5226 0.2533 0.0632 Uij ? ?
   H9     0.8185 0.5951 0.1168 0.0632 Uij ? ?
   H10    0.7389 0.2118 0.0141 0.0807 Uij ? ?
   H11    0.7702 0.3116 0.1916 0.0807 Uij ? ?
   H12    0.7006 0.6058 -0.1390 0.0549 Uij ? ?
   H13    0.7498 0.5000 -0.2768 0.0549 Uij ? ?
   H14    0.5997 0.5378 -0.3079 0.0549 Uij ? ?
   H15    0.6085 0.2179 -0.2442 0.0788 Uij ? ?
   H16    0.5545 0.3008 -0.3750 0.0788 Uij ? ?
   H17    0.7032 0.2564 -0.3298 0.0788 Uij ? ?
   H18    0.4823 0.9123 0.0959 0.0537 Uij ? ?
   H19    0.7007 1.0529 0.3379 0.0638 Uij ? ?
   H20    0.5714 1.1203 0.2498 0.0638 Uij ? ?
   H21    0.5688 1.0423 0.3773 0.0638 Uij ? ?
   H22    0.4681 0.9360 -0.1880 0.0746 Uij ? ?
   H23    0.5719 0.9215 -0.3966 0.0749 Uij ? ?
   H24    0.7917 0.9089 -0.3450 0.0719 Uij ? ?
   H25    0.9295 0.9245 -0.0762 0.0698 Uij ? ?
   H26    0.8327 0.9252 0.1486 0.0628 Uij ? ?
   H27    0.2869 1.0607 0.1779 0.0675 Uij ? ?
   H28    0.1449 1.0171 0.0695 0.0675 Uij ? ?
   H29    0.2232 1.2713 0.1678 0.0965 Uij ? ?
   H30    0.0786 1.2293 0.0714 0.0965 Uij ? ?
   H31    0.0482 1.3545 0.3153 0.0762 Uij ? ?
   H32    0.3112 1.3219 0.4653 0.0896 Uij ? ?
   H33    0.2152 1.4157 0.5544 0.0896 Uij ? ?
   H34    0.2775 1.2535 0.7172 0.0831 Uij ? ?
   H35    0.2904 1.0326 0.5583 0.0725 Uij ? ?
   H36    0.3589 1.1092 0.4781 0.0725 Uij ? ?
   H37    -0.0371 1.1575 0.3148 0.0706 Uij ? ?
   H38    -0.0415 1.0945 0.6077 0.1146 Uij ? ?
   H39    0.0953 1.0237 0.6070 0.1146 Uij ? ?
   H40    0.0811 1.1357 0.7634 0.1146 Uij ? ?
   H41    0.0355 1.3572 0.7558 0.1368 Uij ? ?
   H42    0.0181 1.4042 0.5941 0.1368 Uij ? ?
   H43    -0.0868 1.3157 0.5995 0.1368 Uij ? ?
   H44    0.0190 0.7240 0.2334 0.0679 Uij ? ?
   H45    0.1067 0.5052 0.1682 0.1115 Uij ? ?
   H46    0.1289 0.5776 0.0449 0.1115 Uij ? ?
   H47    0.2453 0.5581 0.1988 0.1115 Uij ? ?
   H48    -0.0388 0.7234 0.4742 0.0885 Uij ? ?
   H49    0.0187 0.7141 0.7682 0.0855 Uij ? ?
   H50    0.2439 0.6874 0.9137 0.0833 Uij ? ?
   H51    0.4084 0.6869 0.7855 0.1026 Uij ? ?
   H52    0.3480 0.6828 0.4928 0.0726 Uij ? ?
 
#------------------------------------------------------------------------------
_refine_special_details                ?
_refine_ls_structure_factor_coef       F
_refine_ls_matrix_type                 full
_refine_ls_weighting_scheme            sigma
_refine_ls_hydrogen_treatment          noref
_refine_ls_extinction_method           
' Zachariasen (1963) Type 2, Gaussian isotropic'
_refine_ls_extinction_coef             0.00000
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
_refine_ls_number_reflns               1795
_refine_ls_number_parameters           304
_refine_ls_number_restraints           0
_refine_ls_number_constraints          ?
_refine_ls_R_factor_all                ?
_refine_ls_R_factor_obs                0.0712
_refine_ls_wR_factor_all               ?
_refine_ls_wR_factor_obs               0.0680
_refine_ls_goodness_of_fit_all         ?
_refine_ls_goodness_of_fit_obs         2.245
_refine_ls_shift/esd_max               0.0214
_refine_ls_shift/esd_mean              ?
_refine_diff_density_min               -0.225
_refine_diff_density_max               0.315
#------------------------------------------------------------------------------
