
data_xtest1  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 Bis(ethoxycarbonyle)-methano-fulleren chloroform 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ?
_chemical_formula_iucr             'C67 H10 O4, C1 H1 Cl3' 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C68 H11 Cl3 O4' 
_chemical_formula_weight          998.12 
_chemical_melting_point           ? 
_chemical_compound_source         'Bingel (1993)' 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P -1' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    13.665(1) 
_cell_length_b                    14.680(2) 
_cell_length_c                    19.539(2) 
_cell_angle_alpha                 94.965(6) 
_cell_angle_beta                  104.131(7) 
_cell_angle_gamma                 90.482(8) 
_cell_volume                      3784.9(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       5.5 
_cell_measurement_theta_max       18.2 
 
_exptl_crystal_description        'rectangular columns' 
_exptl_crystal_colour             'black' 
_exptl_crystal_size_max           '0.75' 
_exptl_crystal_size_mid           '0.21' 
_exptl_crystal_size_min           '0.14' 
_exptl_crystal_density_meas       1.72 
_exptl_crystal_density_diffrn     1.752 
_exptl_crystal_density_method     'in aqueous K~2~HgI~4~'
_exptl_crystal_F_000              2008 
_exptl_absorpt_coefficient_mu     0.312 
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens R3m/V four-circle' 
_diffrn_measurement_method        '2θ/θ' 
_diffrn_standards_number          1 
_diffrn_standards_interval_count  65 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         2.3 
_diffrn_reflns_number             '15 687' 
_diffrn_reflns_av_R_equivalents   0.0229 
_diffrn_reflns_av_sigmaI/netI     0.0543 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        2 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.84 
_diffrn_reflns_theta_max          25.06 
_reflns_number_total              '13 408' 
_reflns_number_observed           8198 
_reflns_observed_criterion        I>2\s(I) 
 
_computing_data_collection        'Siemens P3 software' 
_computing_cell_refinement        'Siemens P3 software' 
_computing_data_reduction         'Siemens P3 software' 
_computing_structure_solution     'SHELXS86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'SHELXTL-Plus (Sheldrick, 1991)' 
_computing_publication_material   'SHELXL93'
 
_refine_special_details 
; 
 Refinement on F² for ALL reflections except for 7 with very
 negative F². Weighted R-factors  wR and all goodnesses of fit S
 are based on F², conventional R-factors R  are based on F, with
 F set to zero for negative F². The observed criterion  of F²
 > 2σ(F²) is used only for calculating _R_factor_obs etc.
 and is  not relevant to the choice of reflections for refinement.
 R-factors based  on F² are statistically about twice as large
 as those based on F, and R  factors based on ALL data will be
 even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
;calc w = 1/[\s^2^(F~o~^2^) + (0.0733P)^2^] where 
P = (F~o~^2^ + 2F~c~^2^)/3
; 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     'H atoms refined as riding model' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          '13 401' 
_refine_ls_number_parameters      1401 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0850 
_refine_ls_R_factor_obs           0.0450 
_refine_ls_wR_factor_all          0.1251 
_refine_ls_wR_factor_obs          0.1101 
_refine_ls_goodness_of_fit_all    0.931 
_refine_ls_goodness_of_fit_obs    1.085 
_refine_ls_restrained_S_all       0.931 
_refine_ls_restrained_S_obs       1.085 
_refine_ls_shift/esd_max          0.072 
_refine_ls_shift/esd_mean         0.001 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _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_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
C101 C -0.0209(2) 0.3218(2) 0.18903(15) 0.0195(6) Uani 1 d . . 
C102 C -0.0047(2) 0.3238(2) 0.26777(15) 0.0186(6) Uani 1 d . . 
C103 C -0.0797(2) 0.3810(2) 0.2878(2) 0.0217(6) Uani 1 d . . 
C104 C -0.1356(2) 0.4242(2) 0.2263(2) 0.0212(6) Uani 1 d . . 
C105 C -0.0953(2) 0.3943(2) 0.16672(14) 0.0194(6) Uani 1 d . . 
C106 C 0.0795(2) 0.3260(2) 0.16027(14) 0.0202(6) Uani 1 d . . 
C107 C 0.0865(2) 0.4026(2) 0.11580(14) 0.0213(6) Uani 1 d . . 
C108 C 0.1888(2) 0.4388(2) 0.13535(15) 0.0212(6) Uani 1 d . . 
C109 C 0.2438(2) 0.3956(2) 0.1967(2) 0.0211(6) Uani 1 d . . 
C110 C 0.1763(2) 0.3311(2) 0.21567(15) 0.0208(6) Uani 1 d . . 
C111 C 0.0897(2) 0.3205(2) 0.31275(15) 0.0198(6) Uani 1 d . . 
C112 C 0.1817(2) 0.3241(2) 0.28647(15) 0.0197(6) Uani 1 d . . 
C113 C 0.2577(2) 0.3770(2) 0.3403(2) 0.0231(7) Uani 1 d . . 
C114 C 0.2143(2) 0.4052(2) 0.39957(15) 0.0220(6) Uani 1 d . . 
C115 C 0.1103(2) 0.3707(2) 0.38215(14) 0.0219(7) Uani 1 d . . 
C116 C -0.0608(2) 0.4282(2) 0.3552(2) 0.0232(6) Uani 1 d . . 
C117 C 0.0365(2) 0.4222(2) 0.40353(15) 0.0234(7) Uani 1 d . . 
C118 C 0.0627(2) 0.5117(2) 0.44209(14) 0.0239(7) Uani 1 d . . 
C119 C -0.0188(2) 0.5719(2) 0.4177(2) 0.0265(7) Uani 1 d . . 
C120 C -0.0960(2) 0.5206(2) 0.3632(2) 0.0254(7) Uani 1 d . . 
C121 C -0.1687(2) 0.5128(2) 0.2347(2) 0.0237(7) Uani 1 d . . 
C122 C -0.1486(2) 0.5623(2) 0.3049(2) 0.0266(7) Uani 1 d . . 
C123 C -0.1267(2) 0.6570(2) 0.2974(2) 0.0257(7) Uani 1 d . . 
C124 C -0.1341(2) 0.6664(2) 0.2227(2) 0.0252(7) Uani 1 d . . 
C125 C -0.1602(2) 0.5765(2) 0.1841(2) 0.0242(7) Uani 1 d . . 
C126 C -0.0847(2) 0.4554(2) 0.11914(14) 0.0209(6) Uani 1 d . . 
C127 C -0.1179(2) 0.5488(2) 0.12805(15) 0.0223(7) Uani 1 d . . 
C128 C -0.0475(2) 0.6098(2) 0.10815(14) 0.0228(7) Uani 1 d . . 
C129 C 0.0302(2) 0.5560(2) 0.08721(14) 0.0228(7) Uani 1 d . . 
C130 C 0.0077(2) 0.4602(2) 0.09346(14) 0.0222(7) Uani 1 d . . 
C131 C 0.2722(2) 0.7214(2) 0.2575(2) 0.0256(7) Uani 1 d . . 
C132 C 0.3277(2) 0.6784(2) 0.3193(2) 0.0256(7) Uani 1 d . . 
C133 C 0.2841(2) 0.7065(2) 0.3781(2) 0.0250(7) Uani 1 d . . 
C134 C 0.2022(2) 0.7669(2) 0.3531(2) 0.0253(7) Uani 1 d . . 
C135 C 0.1945(2) 0.7762(2) 0.2788(2) 0.0254(7) Uani 1 d . . 
C136 C 0.2527(2) 0.6742(2) 0.1907(2) 0.0252(7) Uani 1 d . . 
C137 C 0.1546(2) 0.6791(2) 0.14201(15) 0.0237(7) Uani 1 d . . 
C138 C 0.1287(2) 0.5899(2) 0.10315(14) 0.0236(7) Uani 1 d . . 
C139 C 0.2105(2) 0.5305(2) 0.12827(15) 0.0232(7) Uani 1 d . . 
C140 C 0.2883(2) 0.5818(2) 0.1823(2) 0.0236(7) Uani 1 d . . 
C141 C 0.3611(2) 0.5895(2) 0.3106(2) 0.0260(7) Uani 1 d . . 
C142 C 0.3403(2) 0.5401(2) 0.2409(2) 0.0243(7) Uani 1 d . . 
C143 C 0.3179(2) 0.4449(2) 0.2481(2) 0.0239(7) Uani 1 d . . 
C144 C 0.3256(2) 0.4355(2) 0.3219(2) 0.0240(7) Uani 1 d . . 
C145 C 0.3515(2) 0.5246(2) 0.3612(2) 0.0246(7) Uani 1 d . . 
C146 C 0.2754(2) 0.6441(2) 0.4263(2) 0.0256(7) Uani 1 d . . 
C147 C 0.3094(2) 0.5516(2) 0.4173(2) 0.0240(7) Uani 1 d . . 
C148 C 0.2393(2) 0.4907(2) 0.43706(14) 0.0244(7) Uani 1 d . . 
C149 C 0.1620(2) 0.5449(2) 0.45899(14) 0.0246(7) Uani 1 d . . 
C150 C 0.1844(2) 0.6402(2) 0.45216(15) 0.0268(7) Uani 1 d . . 
C151 C 0.1151(2) 0.7631(2) 0.3777(2) 0.0259(7) Uani 1 d . . 
C152 C 0.1056(2) 0.6985(2) 0.4283(2) 0.0263(7) Uani 1 d . . 
C153 C 0.0019(2) 0.6636(2) 0.4111(2) 0.0254(7) Uani 1 d . . 
C154 C -0.0530(2) 0.7068(2) 0.3495(2) 0.0260(7) Uani 1 d . . 
C155 C 0.0167(2) 0.7684(2) 0.3291(2) 0.0254(7) Uani 1 d . . 
C156 C 0.1005(2) 0.7813(2) 0.2321(2) 0.0251(7) Uani 1 d . . 
C157 C 0.0095(2) 0.7772(2) 0.2578(2) 0.0253(7) Uani 1 d . . 
C158 C -0.0675(2) 0.7251(2) 0.2036(2) 0.0254(7) Uani 1 d . . 
C159 C -0.0236(2) 0.6962(2) 0.1446(2) 0.0242(7) Uani 1 d . . 
C160 C 0.0808(2) 0.7311(2) 0.1625(2) 0.0256(7) Uani 1 d . . 
C161 C 0.0048(2) 0.2461(2) 0.13905(15) 0.0217(6) Uani 1 d . . 
C162 C -0.0609(2) 0.2374(2) 0.0633(2) 0.0246(7) Uani 1 d . . 
C163 C -0.2250(3) 0.1926(3) -0.0061(2) 0.0449(10) Uani 1 d . . 
H171 H -0.1899(31) 0.1825(28) -0.0429(22) 0.066(13) Uiso 1 d . . 
H172 H -0.2579(29) 0.1304(27) 0.0001(20) 0.058(12) Uiso 1 d . . 
C164 C -0.2879(3) 0.2739(4) -0.0148(2) 0.0524(11) Uani 1 d . . 
H173 H -0.3480(27) 0.2788(23) -0.0617(20) 0.045(10) Uiso 1 d . . 
H174 H -0.3219(45) 0.2944(39) 0.0156(32) 0.117(23) Uiso 1 d . . 
H175 H -0.2529(32) 0.3326(30) -0.0093(21) 0.061(13) Uiso 1 d . . 
C165 C 0.0366(2) 0.1550(2) 0.1667(2) 0.0270(7) Uani 1 d . . 
C166 C 0.0631(4) 0.0001(2) 0.1292(2) 0.085(2) Uani 1 d . . 
H176 H 0.1266(4) -0.0161(2) 0.1182(2) 0.102 Uiso 1 calc R . 
H177 H 0.0694(4) -0.0059(2) 0.1791(2) 0.102 Uiso 1 calc R . 
C167 C -0.0137(5) -0.0572(3) 0.0887(3) 0.106(2) Uani 1 d . . 
H178 H 0.0052(15) -0.1196(3) 0.0931(19) 0.159 Uiso 1 calc R . 
H179 H -0.0258(23) -0.0448(22) 0.0400(4) 0.159 Uiso 1 calc R . 
H180 H -0.0740(10) -0.0471(22) 0.1049(15) 0.159 Uiso 1 calc R . 
O11 O -0.0343(2) 0.2601(2) 0.01307(11) 0.0345(5) Uani 1 d . . 
O12 O -0.1513(2) 0.2022(2) 0.06239(11) 0.0388(6) Uani 1 d . . 
O13 O 0.0572(2) 0.13985(15) 0.22694(12) 0.0475(7) Uani 1 d . . 
O14 O 0.0397(3) 0.0948(2) 0.11355(13) 0.0674(10) Uani 1 d . . 
C201 C -0.4660(2) -0.1738(2) 0.15826(14) 0.0208(6) Uani 1 d . . 
C202 C -0.5295(2) -0.1686(2) 0.21018(15) 0.0201(6) Uani 1 d . . 
C203 C -0.6081(2) -0.1040(2) 0.1878(2) 0.0224(7) Uani 1 d . . 
C204 C -0.5887(2) -0.0605(2) 0.12837(15) 0.0229(7) Uani 1 d . . 
C205 C -0.4984(2) -0.0970(2) 0.11285(14) 0.0222(6) Uani 1 d . . 
C206 C -0.3467(2) -0.1785(2) 0.19128(15) 0.0208(6) Uani 1 d . . 
C207 C -0.2828(2) -0.1062(2) 0.1724(2) 0.0219(6) Uani 1 d . . 
C208 C -0.2046(2) -0.0764(2) 0.2348(2) 0.0227(6) Uani 1 d . . 
C209 C -0.2245(2) -0.1200(2) 0.2942(2) 0.0236(7) Uani 1 d . . 
C210 C -0.3149(2) -0.1770(2) 0.27067(15) 0.0201(6) Uani 1 d . . 
C211 C -0.4920(2) -0.1750(2) 0.28176(15) 0.0214(6) Uani 1 d . . 
C212 C -0.3828(2) -0.1796(2) 0.31194(14) 0.0215(7) Uani 1 d . . 
C213 C -0.3604(2) -0.1294(2) 0.38156(14) 0.0248(7) Uani 1 d . . 
C214 C -0.4531(2) -0.0950(2) 0.39504(15) 0.0255(7) Uani 1 d . . 
C215 C -0.5346(2) -0.1227(2) 0.3331(2) 0.0249(7) Uani 1 d . . 
C216 C -0.6500(2) -0.0543(2) 0.2368(2) 0.0254(7) Uani 1 d . . 
C217 C -0.6121(2) -0.0638(2) 0.3114(2) 0.0276(7) Uani 1 d . . 
C218 C -0.6123(2) 0.0251(2) 0.3500(2) 0.0270(7) Uani 1 d . . 
C219 C -0.6506(2) 0.0902(2) 0.2988(2) 0.0287(7) Uani 1 d . . 
C220 C -0.6749(2) 0.0409(2) 0.2286(2) 0.0273(7) Uani 1 d . . 
C221 C -0.6127(2) 0.0310(2) 0.1203(2) 0.0256(7) Uani 1 d . . 
C222 C -0.6568(2) 0.0824(2) 0.1715(2) 0.0261(7) Uani 1 d . . 
C223 C -0.6137(2) 0.1751(2) 0.1814(2) 0.0286(7) Uani 1 d . . 
C224 C -0.5432(2) 0.1798(2) 0.1367(2) 0.0267(7) Uani 1 d . . 
C225 C -0.5435(2) 0.0905(2) 0.09844(15) 0.0243(7) Uani 1 d . . 
C226 C -0.4309(2) -0.0398(2) 0.09399(14) 0.0230(7) Uani 1 d . . 
C227 C -0.4545(2) 0.0558(2) 0.08640(14) 0.0237(7) Uani 1 d . . 
C228 C -0.3608(2) 0.1093(2) 0.11122(15) 0.0241(7) Uani 1 d . . 
C229 C -0.2798(2) 0.0480(2) 0.1344(2) 0.0252(7) Uani 1 d . . 
C230 C -0.3211(2) -0.0447(2) 0.12429(14) 0.0206(6) Uani 1 d . . 
C231 C -0.2046(2) 0.2062(2) 0.3563(2) 0.0279(7) Uani 1 d . . 
C232 C -0.2237(2) 0.1630(2) 0.4159(2) 0.0280(7) Uani 1 d . . 
C233 C -0.3172(3) 0.1977(2) 0.4291(2) 0.0285(7) Uani 1 d . . 
C234 C -0.3562(3) 0.2629(2) 0.3774(2) 0.0278(7) Uani 1 d . . 
C235 C -0.2862(2) 0.2679(2) 0.3325(2) 0.0286(7) Uani 1 d . . 
C236 C -0.1629(2) 0.1562(2) 0.3070(2) 0.0289(7) Uani 1 d . . 
C237 C -0.2014(2) 0.1656(2) 0.2315(2) 0.0283(7) Uani 1 d . . 
C238 C -0.2014(2) 0.0757(2) 0.1933(2) 0.0260(7) Uani 1 d . . 
C239 C -0.1633(2) 0.0122(2) 0.2449(2) 0.0268(7) Uani 1 d . . 
C240 C -0.1393(2) 0.0614(2) 0.3148(2) 0.0277(7) Uani 1 d . . 
C241 C -0.2013(2) 0.0710(2) 0.4235(2) 0.0274(7) Uani 1 d . . 
C242 C -0.1578(2) 0.0199(2) 0.3720(2) 0.0274(7) Uani 1 d . . 
C243 C -0.2009(2) -0.0723(2) 0.3617(2) 0.0261(7) Uani 1 d . . 
C244 C -0.2708(2) -0.0782(2) 0.40618(15) 0.0250(7) Uani 1 d . . 
C245 C -0.2710(2) 0.0111(2) 0.44458(15) 0.0278(7) Uani 1 d . . 
C246 C -0.3839(3) 0.1400(2) 0.44958(15) 0.0301(8) Uani 1 d . . 
C247 C -0.3595(3) 0.0447(2) 0.45778(15) 0.0282(7) Uani 1 d . . 
C248 C -0.4528(2) -0.0098(2) 0.43225(15) 0.0267(7) Uani 1 d . . 
C249 C -0.5346(2) 0.0521(2) 0.4086(2) 0.0277(7) Uani 1 d . . 
C250 C -0.4922(2) 0.1444(2) 0.4196(2) 0.0277(7) Uani 1 d . . 
C251 C -0.4590(3) 0.2672(2) 0.3489(2) 0.0287(7) Uani 1 d . . 
C252 C -0.5293(2) 0.2070(2) 0.3700(2) 0.0290(7) Uani 1 d . . 
C253 C -0.6097(2) 0.1791(2) 0.3085(2) 0.0283(7) Uani 1 d . . 
C254 C -0.5905(2) 0.2218(2) 0.2488(2) 0.0289(7) Uani 1 d . . 
C255 C -0.4974(2) 0.2767(2) 0.2737(2) 0.0279(7) Uani 1 d . . 
C256 C -0.3224(2) 0.2768(2) 0.2603(2) 0.0270(7) Uani 1 d . . 
C257 C -0.4298(3) 0.2812(2) 0.2307(2) 0.0277(7) Uani 1 d . . 
C258 C -0.4532(3) 0.2310(2) 0.1608(2) 0.0275(7) Uani 1 d . . 
C259 C -0.3609(2) 0.1958(2) 0.1471(2) 0.0257(7) Uani 1 d . . 
C260 C -0.2794(2) 0.2243(2) 0.2090(2) 0.0275(7) Uani 1 d . . 
C261 C -0.4063(2) -0.2541(2) 0.13936(15) 0.0241(7) Uani 1 d . . 
C262 C -0.3903(2) -0.2627(2) 0.0649(2) 0.0260(7) Uani 1 d . . 
C263 C -0.2738(3) -0.3046(3) -0.0035(2) 0.0476(11) Uani 1 d . . 
H271 H -0.3434(32) -0.3150(27) -0.0416(21) 0.064(13) Uiso 1 d . . 
H272 H -0.2278(29) -0.3583(26) 0.0004(19) 0.056(11) Uiso 1 d . . 
C264 C -0.2198(4) -0.2203(4) -0.0145(2) 0.0569(12) Uani 1 d . . 
H273 H -0.2025(23) -0.2172(21) -0.0646(17) 0.030(8) Uiso 1 d . . 
H274 H -0.1588(35) -0.2054(29) 0.0184(24) 0.070(14) Uiso 1 d . . 
H275 H -0.2563(39) -0.1643(35) -0.0218(26) 0.094(18) Uiso 1 d . . 
C265 C -0.4236(3) -0.3452(2) 0.1664(2) 0.0282(7) Uani 1 d . . 
C266 C -0.4639(5) -0.5029(2) 0.1290(3) 0.098(2) Uani 1 d . . 
H276 H -0.4335(5) -0.5103(2) 0.1785(3) 0.117 Uiso 1 calc R . 
H277 H -0.5356(5) -0.5177(2) 0.1194(3) 0.117 Uiso 1 calc R . 
C267 C -0.4191(5) -0.5601(3) 0.0855(3) 0.093(2) Uani 1 d . . 
H278 H -0.4261(27) -0.6224(4) 0.0955(15) 0.140 Uiso 1 calc R . 
H279 H -0.3488(8) -0.5434(18) 0.0943(15) 0.140 Uiso 1 calc R . 
H280 H -0.4516(20) -0.5540(21) 0.0368(3) 0.140 Uiso 1 calc R . 
O21 O -0.4530(2) -0.2442(2) 0.01329(11) 0.0371(6) Uani 1 d . . 
O22 O -0.2993(2) -0.2931(2) 0.06487(11) 0.0414(6) Uani 1 d . . 
O23 O -0.4161(2) -0.3586(2) 0.22603(13) 0.0583(8) Uani 1 d . . 
O24 O -0.4477(3) -0.4081(2) 0.11365(13) 0.0778(11) Uani 1 d . . 
Cl11 Cl 0.23956(7) 0.16721(5) 0.42762(4) 0.0351(2) Uani 1 d . . 
Cl12 Cl 0.05230(7) 0.14908(8) 0.46774(5) 0.0526(3) Uani 1 d . . 
Cl13 Cl 0.11899(8) -0.00036(6) 0.38398(6) 0.0578(3) Uani 1 d . . 
C1 C 0.1168(3) 0.1190(2) 0.4016(2) 0.0324(8) Uani 1 d . . 
H1 H 0.0877(24) 0.1427(21) 0.3617(17) 0.031(9) Uiso 1 d . . 
Cl21 Cl -0.25251(6) -0.33583(5) 0.42978(4) 0.0329(2) Uani 1 d . . 
Cl22 Cl -0.38478(8) -0.49729(6) 0.38741(5) 0.0478(2) Uani 1 d . . 
Cl23 Cl -0.44317(7) -0.33913(7) 0.46707(5) 0.0475(2) Uani 1 d . . 
C2 C -0.3783(3) -0.3767(2) 0.4026(2) 0.0298(7) Uani 1 d . . 
H2 H -0.4105(23) -0.3553(20) 0.3583(16) 0.027(8) Uiso 1 d . . 
 
