#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:05:39 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571791
loop_
_publ_author_name
'Jiang, Qing'
'Tang, Hui'
'Peng, Yuchen'
'Hu, Zhenni'
'Zeng, Wangdong'
_publ_section_title
;
 Helical polycyclic hydrocarbons with open-shell singlet ground states and
 ambipolar redox behaviors.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              10519
_journal_page_last               10528
_journal_paper_doi               10.1039/d4sc02116a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2.047(Cl6 Sb), C64 H44 Cl4 O2, 1.7(Cl)'
_chemical_formula_sum            'C64 H44 Cl17.98 O2 Sb2'
_chemical_formula_weight         1725.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2024-03-21 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.576(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6813(11)
_cell_length_b                   16.1611(11)
_cell_length_c                   19.3896(12)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    106.00
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      3.42
_cell_volume                     6737.1(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      106.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35329
_diffrn_reflns_theta_full        66.63
_diffrn_reflns_theta_max         66.63
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.275
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.5511.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3407
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+28.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                5275
_reflns_number_total             5944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc02116a2.cif
_cod_data_source_block           jq
_cod_depositor_comments
'Adding full bibliography for 1571789--1571792.cif.'
_cod_database_code               1571791
_olex2_refinement_description
;
1. Restrained distances
 Sb1-Cl6 \\sim Sb1-Cl4 \\sim Sb1-Cl5 \\sim Sb1-Cl2 \\sim Sb1-Cl1 \\sim Sb1-Cl3
\\sim Sb2-Cl12 \\sim Sb2-
 Cl7 \\sim Sb2-Cl9 \\sim Sb2-Cl10 \\sim Sb2-Cl8 \\sim Sb2-Cl11
 with sigma of 0.02
 C01B-C016 \\sim C13-C01C \\sim C13-C018 \\sim C01A-C018 \\sim C20-C19 \\sim
C19-C016
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Cl2 \\sim Sb1 \\sim Cl4 \\sim Cl3 \\sim Cl1 \\sim Cl6 \\sim Cl5: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl10 \\sim Cl11 \\sim Sb2 \\sim Cl7 \\sim Cl9 \\sim Cl12 \\sim Cl8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C016 \\sim C018 \\sim C01A \\sim C01B \\sim C01C \\sim C13 \\sim C19 \\sim C20:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl9 \\sim Cl11 \\sim Sb2 \\sim Cl7 \\sim Cl12 \\sim Cl10 \\sim Cl8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl6 \\sim Sb1 \\sim Cl2 \\sim Cl4 \\sim Cl3 \\sim Cl1 \\sim Cl5: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C018)=Sof(H01C)=Sof(H01D)=Sof(C01A)=Sof(H01E)=Sof(H01F)=Sof(H01G)=
 Sof(C01C)=Sof(H01J)=Sof(H01K)=Sof(C13)=Sof(H13A)=Sof(H13B)=1-FVAR(1)
 Sof(C016)=Sof(H01A)=Sof(H01B)=Sof(C01B)=Sof(H01H)=Sof(H01I)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Fixed Sof: Sb1(0.25) Cl2(0.25) Cl4(0.25) Cl3(0.31) Cl1(0.25) Cl6(0.25)
 Cl5(0.25) Cl11(0.25) Sb2(0.25) Cl7(0.25) Cl9(0.33) Cl12(0.25) Cl10(0.25)
 Cl8(0.25) Cl13(0.25) Cl17(0.5) Cl14(0.1)
4.a Secondary CH2 refined with riding coordinates:
 C016(H01A,H01B), C018(H01C,H01D), C01B(H01H,H01I), C01C(H01J,H01K), C13(H13A,
 H13B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00M(H00M), C00O(H00O), C00R(H00R), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C012(H012), C014(H014), C015(H015),
 C017(H017)
4.c Idealised Me refined as rotating group:
 C01A(H01E,H01F,H01G), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb01 Sb 1.0000 1.0000 1.0000 0.02762(9) Uani 1 2 d S . .
Cl03 Cl 0.73409(4) 0.33154(6) 0.71223(5) 0.0406(2) Uani 1 1 d . . .
Cl04 Cl 0.90921(4) 0.94901(6) 0.91363(5) 0.0438(2) Uani 1 1 d . . .
Cl05 Cl 0.96085(4) 1.13618(6) 0.97842(5) 0.0482(2) Uani 1 1 d . . .
Cl06 Cl 1.04786(4) 1.01401(6) 0.90770(5) 0.0457(2) Uani 1 1 d . . .
Cl08 Cl 0.73804(6) 0.44255(7) 0.45014(5) 0.0629(3) Uani 1 1 d . . .
O O 0.93365(11) 0.21413(13) 0.71702(13) 0.0408(6) Uani 1 1 d . . .
C00D C 0.86931(14) 0.71225(19) 0.71047(18) 0.0267(7) Uani 1 1 d . . .
C00E C 0.76695(14) 0.5336(2) 0.60818(17) 0.0257(6) Uani 1 1 d . A .
C00F C 0.82155(14) 0.66256(19) 0.65892(17) 0.0260(7) Uani 1 1 d . A .
C00G C 0.96807(15) 0.28474(19) 0.73341(17) 0.0303(7) Uani 1 1 d . . .
C00H C 0.90875(14) 0.6823(2) 0.77651(18) 0.0298(7) Uani 1 1 d . . .
H00H H 0.9054 0.6261 0.7891 0.036 Uiso 1 1 calc R . .
C00I C 0.93572(14) 0.36076(19) 0.71438(17) 0.0261(7) Uani 1 1 d . . .
C00J C 0.83953(14) 0.43306(19) 0.65979(17) 0.0243(6) Uani 1 1 d . . .
C00K C 0.93245(14) 0.51337(19) 0.71316(18) 0.0265(7) Uani 1 1 d . . .
H00K H 0.9534 0.5651 0.7233 0.032 Uiso 1 1 calc R A .
C00L C 0.87170(15) 0.7987(2) 0.69638(19) 0.0324(7) Uani 1 1 d . A .
C00M C 0.95261(15) 0.7322(2) 0.8241(2) 0.0381(8) Uani 1 1 d . . .
H00M H 0.9793 0.7100 0.8684 0.046 Uiso 1 1 calc R . .
C00N C 0.77669(14) 0.4477(2) 0.61464(16) 0.0257(7) Uani 1 1 d . A .
C00O C 0.87111(14) 0.36013(19) 0.67666(16) 0.0249(6) Uani 1 1 d . A .
H00O H 0.8498 0.3091 0.6631 0.030 Uiso 1 1 calc R . .
C00P C 0.82173(14) 0.57603(19) 0.65244(17) 0.0244(6) Uani 1 1 d . . .
C00Q C 0.96747(14) 0.43804(19) 0.73179(18) 0.0276(7) Uani 1 1 d . . .
C00R C 0.95784(16) 0.8151(2) 0.8072(2) 0.0409(9) Uani 1 1 d . A .
H00R H 0.9892 0.8488 0.8390 0.049 Uiso 1 1 calc R . .
C00S C 0.71201(15) 0.3230(2) 0.61837(19) 0.0332(7) Uani 1 1 d . A .
C00T C 0.86969(14) 0.51162(18) 0.68118(17) 0.0242(6) Uani 1 1 d . A .
C00U C 0.76957(15) 0.7046(2) 0.60851(17) 0.0296(7) Uani 1 1 d . . .
C00V C 0.82390(17) 0.8354(2) 0.6382(2) 0.0367(8) Uani 1 1 d . . .
H00V H 0.8275 0.8917 0.6261 0.044 Uiso 1 1 calc R A .
C00W C 0.71577(15) 0.6609(2) 0.56637(18) 0.0331(8) Uani 1 1 d . A .
H00W H 0.6809 0.6911 0.5369 0.040 Uiso 1 1 calc R . .
C00X C 0.71301(15) 0.5770(2) 0.56716(17) 0.0300(7) Uani 1 1 d . . .
H00X H 0.6761 0.5484 0.5410 0.036 Uiso 1 1 calc R A .
C00Y C 0.91790(16) 0.8480(2) 0.7451(2) 0.0385(8) Uani 1 1 d . . .
H00Y H 0.9212 0.9048 0.7344 0.046 Uiso 1 1 calc R A .
C010 C 0.73255(14) 0.3823(2) 0.57887(17) 0.0280(7) Uani 1 1 d . . .
C012 C 0.77327(17) 0.7914(2) 0.59952(19) 0.0355(8) Uani 1 1 d . A .
H012 H 0.7395 0.8193 0.5656 0.043 Uiso 1 1 calc R . .
C013 C 0.71022(18) 0.3755(2) 0.50283(19) 0.0415(9) Uani 1 1 d . A .
C014 C 0.67104(17) 0.2608(2) 0.5842(2) 0.0484(10) Uani 1 1 d . . .
H014 H 0.6577 0.2207 0.6119 0.058 Uiso 1 1 calc R A .
C015 C 0.6687(2) 0.3147(3) 0.4679(2) 0.0581(13) Uani 1 1 d . . .
H015 H 0.6535 0.3124 0.4163 0.070 Uiso 1 1 calc R A .
C016 C 0.8958(3) 0.0921(5) 0.7461(5) 0.0292(15) Uani 0.502(8) 1 d PDU A 1
H01A H 0.9055 0.0420 0.7771 0.035 Uiso 0.502(8) 1 calc PR A 1
H01B H 0.8850 0.0739 0.6949 0.035 Uiso 0.502(8) 1 calc PR A 1
C017 C 0.6499(2) 0.2582(3) 0.5085(3) 0.0614(14) Uani 1 1 d . A .
H017 H 0.6217 0.2159 0.4846 0.074 Uiso 1 1 calc R . .
C018 C 0.8100(5) 0.1298(6) 0.7375(5) 0.0345(18) Uani 0.498(8) 1 d PDU A 2
H01C H 0.8028 0.1597 0.6910 0.041 Uiso 0.498(8) 1 calc PR A 2
H01D H 0.7997 0.1678 0.7721 0.041 Uiso 0.498(8) 1 calc PR A 2
C01A C 0.7674(7) 0.0547(8) 0.7249(7) 0.052(3) Uani 0.498(8) 1 d PDU A 2
H01E H 0.7792 0.0153 0.6932 0.078 Uiso 0.498(8) 1 calc PR A 2
H01F H 0.7242 0.0722 0.7018 0.078 Uiso 0.498(8) 1 calc PR A 2
H01G H 0.7714 0.0282 0.7717 0.078 Uiso 0.498(8) 1 calc PR A 2
C01B C 0.9532(3) 0.1455(4) 0.7640(4) 0.0333(17) Uani 0.502(8) 1 d PDU A 1
H01H H 0.9665 0.1630 0.8156 0.040 Uiso 0.502(8) 1 calc PR A 1
H01I H 0.9879 0.1160 0.7542 0.040 Uiso 0.502(8) 1 calc PR A 1
C01C C 0.9228(3) 0.1761(4) 0.7893(4) 0.0349(17) Uani 0.498(8) 1 d PDU A 2
H01J H 0.9629 0.1568 0.8236 0.042 Uiso 0.498(8) 1 calc PR A 2
H01K H 0.9058 0.2193 0.8139 0.042 Uiso 0.498(8) 1 calc PR A 2
C13 C 0.8781(4) 0.1052(5) 0.7677(5) 0.0374(18) Uani 0.498(8) 1 d PDU A 2
H13A H 0.8837 0.0695 0.8108 0.045 Uiso 0.498(8) 1 calc PR A 2
H13B H 0.8889 0.0719 0.7306 0.045 Uiso 0.498(8) 1 calc PR A 2
C19 C 0.8400(5) 0.1343(6) 0.7566(5) 0.0369(17) Uani 0.502(8) 1 d PDU A 1
H19A H 0.8515 0.1566 0.8068 0.044 Uiso 0.502(8) 1 calc PR A 1
H19B H 0.8277 0.1815 0.7225 0.044 Uiso 0.502(8) 1 calc PR A 1
C20 C 0.7856(5) 0.0768(9) 0.7443(7) 0.048(3) Uani 0.502(8) 1 d PDU A 1
H20A H 0.7740 0.0546 0.6947 0.071 Uiso 0.502(8) 1 calc PR A 1
H20B H 0.7503 0.1071 0.7508 0.071 Uiso 0.502(8) 1 calc PR A 1
H20C H 0.7970 0.0311 0.7792 0.071 Uiso 0.502(8) 1 calc PR A 1
Sb1 Sb 1.05861(18) 0.4360(2) 0.5353(2) 0.0120(9) Uani 0.25 1 d PD B -1
Cl2 Cl 1.0997(9) 0.3407(12) 0.4700(10) 0.037(4) Uani 0.25 1 d PD B -1
Cl4 Cl 1.0134(6) 0.5304(6) 0.5976(6) 0.026(4) Uani 0.25 1 d PD B -1
Cl3 Cl 1.1411(2) 0.3949(3) 0.6387(3) 0.0389(11) Uani 0.31 1 d PD B -1
Cl1 Cl 0.9998(2) 0.3295(2) 0.5608(3) 0.0421(9) Uani 0.25 1 d PD B -1
Cl6 Cl 1.1217(3) 0.5381(3) 0.5057(3) 0.0718(15) Uani 0.25 1 d PD B -1
Cl5 Cl 0.9820(9) 0.4621(15) 0.4228(8) 0.060(5) Uani 0.25 1 d PD B -1
Cl11 Cl 1.04227(18) 0.5795(3) 0.5552(3) 0.0427(12) Uani 0.25 1 d PD C -2
Sb2 Sb 0.9413(2) 0.5687(3) 0.4666(3) 0.0335(15) Uani 0.25 1 d PD C -2
Cl7 Cl 0.9855(8) 0.4711(15) 0.4069(12) 0.055(8) Uani 0.25 1 d PD C -2
Cl9 Cl 0.84799(14) 0.5562(3) 0.37115(19) 0.0602(11) Uani 0.33 1 d PD C -2
Cl12 Cl 0.9228(2) 0.4517(2) 0.5305(2) 0.0387(8) Uani 0.25 1 d PD C -2
Cl10 Cl 0.9679(3) 0.6763(2) 0.4007(3) 0.0452(9) Uani 0.25 1 d PD C -2
Cl8 Cl 0.8798(13) 0.6492(13) 0.5192(12) 0.081(7) Uani 0.25 1 d PD C -2
Cl13 Cl 1.1347(4) 0.3546(5) 0.6350(3) 0.067(2) Uani 0.25 1 d P D -3
Cl17 Cl 1.1105(8) 0.3419(6) 0.4736(6) 0.042(3) Uani 0.50 1 d P E -3
Cl14 Cl 1.0852(4) 0.3567(5) 0.5481(4) 0.0349(18) Uani 0.10 1 d P F -5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl04 Sb01 Cl04 180.0 5_777 . ?
Cl04 Sb01 Cl05 90.34(3) . . ?
Cl04 Sb01 Cl05 90.34(3) 5_777 5_777 ?
Cl04 Sb01 Cl05 89.66(3) . 5_777 ?
Cl04 Sb01 Cl05 89.66(3) 5_777 . ?
Cl04 Sb01 Cl06 89.80(3) 5_777 . ?
Cl04 Sb01 Cl06 90.20(3) . . ?
Cl04 Sb01 Cl06 90.20(3) 5_777 5_777 ?
Cl04 Sb01 Cl06 89.80(3) . 5_777 ?
Cl05 Sb01 Cl05 180.000(1) 5_777 . ?
Cl05 Sb01 Cl06 89.20(4) . 5_777 ?
Cl05 Sb01 Cl06 89.20(4) 5_777 . ?
Cl05 Sb01 Cl06 90.80(4) 5_777 5_777 ?
Cl05 Sb01 Cl06 90.80(4) . . ?
Cl06 Sb01 Cl06 180.000(2) . 5_777 ?
C00G O C01B 117.9(3) . . ?
C00G O C01C 110.5(3) . . ?
C01B O C01C 41.2(4) . . ?
C00H C00D C00F 123.9(3) . . ?
C00H C00D C00L 117.6(3) . . ?
C00L C00D C00F 118.2(3) . . ?
C00N C00E C00P 109.7(3) . . ?
C00N C00E C00X 128.6(3) . . ?
C00X C00E C00P 121.8(3) . . ?
C00P C00F C00D 125.9(3) . . ?
C00P C00F C00U 115.8(3) . . ?
C00U C00F C00D 118.3(3) . . ?
O C00G C00G 123.05(17) . 2_756 ?
O C00G C00I 117.0(3) . . ?
C00G C00G C00I 119.92(18) 2_756 . ?
C00D C00H H00H 119.1 . . ?
C00M C00H C00D 121.7(3) . . ?
C00M C00H H00H 119.1 . . ?
C00G C00I C00Q 121.1(3) . . ?
C00O C00I C00G 119.6(3) . . ?
C00O C00I C00Q 119.4(3) . . ?
C00N C00J C00T 108.6(3) . . ?
C00O C00J C00N 129.3(3) . . ?
C00O C00J C00T 121.9(3) . . ?
C00Q C00K H00K 119.6 . . ?
C00T C00K H00K 119.6 . . ?
C00T C00K C00Q 120.8(3) . . ?
C00V C00L C00D 119.6(3) . . ?
C00Y C00L C00D 119.3(3) . . ?
C00Y C00L C00V 120.7(3) . . ?
C00H C00M H00M 119.9 . . ?
C00H C00M C00R 120.2(3) . . ?
C00R C00M H00M 119.9 . . ?
C00E C00N C00J 108.4(3) . . ?
C00E C00N C010 127.2(3) . . ?
C00J C00N C010 124.3(3) . . ?
C00I C00O H00O 120.1 . . ?
C00J C00O C00I 119.8(3) . . ?
C00J C00O H00O 120.1 . . ?
C00E C00P C00T 106.3(3) . . ?
C00F C00P C00E 120.1(3) . . ?
C00F C00P C00T 133.6(3) . . ?
C00I C00Q C00K 119.0(3) . . ?
C00Q C00Q C00I 118.96(18) 2_756 . ?
C00Q C00Q C00K 121.99(18) 2_756 . ?
C00M C00R H00R 120.0 . . ?
C00Y C00R C00M 120.0(3) . . ?
C00Y C00R H00R 120.0 . . ?
C010 C00S Cl03 119.1(2) . . ?
C014 C00S Cl03 119.0(3) . . ?
C014 C00S C010 121.7(3) . . ?
C00J C00T C00P 106.7(3) . . ?
C00K C00T C00J 118.8(3) . . ?
C00K C00T C00P 134.0(3) . . ?
C00W C00U C00F 121.5(3) . . ?
C012 C00U C00F 118.9(3) . . ?
C012 C00U C00W 119.7(3) . . ?
C00L C00V H00V 119.4 . . ?
C012 C00V C00L 121.2(3) . . ?
C012 C00V H00V 119.4 . . ?
C00U C00W H00W 119.2 . . ?
C00X C00W C00U 121.7(3) . . ?
C00X C00W H00W 119.2 . . ?
C00E C00X H00X 121.1 . . ?
C00W C00X C00E 117.8(3) . . ?
C00W C00X H00X 121.1 . . ?
C00L C00Y H00Y 119.5 . . ?
C00R C00Y C00L 120.9(3) . . ?
C00R C00Y H00Y 119.5 . . ?
C00S C010 C00N 122.1(3) . . ?
C00S C010 C013 116.9(3) . . ?
C013 C010 C00N 121.0(3) . . ?
C00U C012 H012 119.2 . . ?
C00V C012 C00U 121.6(3) . . ?
C00V C012 H012 119.2 . . ?
C010 C013 Cl08 119.5(3) . . ?
C015 C013 Cl08 118.3(3) . . ?
C015 C013 C010 122.2(4) . . ?
C00S C014 H014 120.7 . . ?
C00S C014 C017 118.6(4) . . ?
C017 C014 H014 120.7 . . ?
C013 C015 H015 120.5 . . ?
C017 C015 C013 119.1(4) . . ?
C017 C015 H015 120.5 . . ?
H01A C016 H01B 107.6 . . ?
C01B C016 H01A 108.7 . . ?
C01B C016 H01B 108.7 . . ?
C01B C016 C19 114.2(7) . . ?
C19 C016 H01A 108.7 . . ?
C19 C016 H01B 108.7 . . ?
C014 C017 H017 119.2 . . ?
C015 C017 C014 121.6(4) . . ?
C015 C017 H017 119.2 . . ?
H01C C018 H01D 108.0 . . ?
C01A C018 H01C 109.3 . . ?
C01A C018 H01D 109.3 . . ?
C13 C018 H01C 109.3 . . ?
C13 C018 H01D 109.3 . . ?
C13 C018 C01A 111.6(9) . . ?
C018 C01A H01E 109.5 . . ?
C018 C01A H01F 109.5 . . ?
C018 C01A H01G 109.5 . . ?
H01E C01A H01F 109.5 . . ?
H01E C01A H01G 109.5 . . ?
H01F C01A H01G 109.5 . . ?
O C01B C016 103.4(5) . . ?
O C01B H01H 111.1 . . ?
O C01B H01I 111.1 . . ?
C016 C01B H01H 111.1 . . ?
C016 C01B H01I 111.1 . . ?
H01H C01B H01I 109.1 . . ?
O C01C H01J 109.9 . . ?
O C01C H01K 109.9 . . ?
H01J C01C H01K 108.3 . . ?
C13 C01C O 108.9(6) . . ?
C13 C01C H01J 109.9 . . ?
C13 C01C H01K 109.9 . . ?
C018 C13 H13A 108.5 . . ?
C018 C13 H13B 108.5 . . ?
C01C C13 C018 115.0(8) . . ?
C01C C13 H13A 108.5 . . ?
C01C C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C016 C19 H19A 109.1 . . ?
C016 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C016 112.4(8) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
Cl2 Sb1 Cl4 177.8(6) . . ?
Cl2 Sb1 Cl6 87.3(5) . . ?
Cl3 Sb1 Cl2 86.0(6) . . ?
Cl3 Sb1 Cl4 95.8(4) . . ?
Cl3 Sb1 Cl6 91.4(2) . . ?
Cl1 Sb1 Cl2 89.1(5) . . ?
Cl1 Sb1 Cl4 89.8(3) . . ?
Cl1 Sb1 Cl3 88.0(2) . . ?
Cl1 Sb1 Cl6 176.3(3) . . ?
Cl1 Sb1 Cl5 91.5(8) . . ?
Cl6 Sb1 Cl4 93.9(3) . . ?
Cl5 Sb1 Cl2 85.5(7) . . ?
Cl5 Sb1 Cl4 92.6(7) . . ?
Cl5 Sb1 Cl3 171.5(5) . . ?
Cl5 Sb1 Cl6 88.6(8) . . ?
Cl7 Sb2 Cl11 86.6(4) . . ?
Cl7 Sb2 Cl12 84.1(8) . . ?
Cl7 Sb2 Cl8 168.8(10) . . ?
Cl9 Sb2 Cl11 174.0(3) . . ?
Cl9 Sb2 Cl7 88.5(4) . . ?
Cl9 Sb2 Cl12 94.5(3) . . ?
Cl9 Sb2 Cl10 87.6(3) . . ?
Cl9 Sb2 Cl8 83.1(7) . . ?
Cl12 Sb2 Cl11 88.4(2) . . ?
Cl10 Sb2 Cl11 89.0(3) . . ?
Cl10 Sb2 Cl7 90.3(8) . . ?
Cl10 Sb2 Cl12 173.9(3) . . ?
Cl10 Sb2 Cl8 96.7(6) . . ?
Cl8 Sb2 Cl11 102.2(8) . . ?
Cl8 Sb2 Cl12 89.2(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb01 Cl04 2.3509(8) 5_777 ?
Sb01 Cl04 2.3509(8) . ?
Sb01 Cl05 2.3602(9) 5_777 ?
Sb01 Cl05 2.3602(9) . ?
Sb01 Cl06 2.3811(9) . ?
Sb01 Cl06 2.3811(9) 5_777 ?
Cl03 C00S 1.732(4) . ?
Cl08 C013 1.739(4) . ?
O C00G 1.362(4) . ?
O C01B 1.413(7) . ?
O C01C 1.620(7) . ?
C00D C00F 1.459(4) . ?
C00D C00H 1.394(5) . ?
C00D C00L 1.427(4) . ?
C00E C00N 1.404(5) . ?
C00E C00P 1.439(4) . ?
C00E C00X 1.415(4) . ?
C00F C00P 1.404(4) . ?
C00F C00U 1.440(4) . ?
C00G C00G 1.385(6) 2_756 ?
C00G C00I 1.418(4) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.381(5) . ?
C00I C00O 1.414(4) . ?
C00I C00Q 1.427(4) . ?
C00J C00N 1.435(4) . ?
C00J C00O 1.364(4) . ?
C00J C00T 1.439(4) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.436(4) . ?
C00K C00T 1.360(4) . ?
C00L C00V 1.422(5) . ?
C00L C00Y 1.412(5) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.393(5) . ?
C00N C010 1.470(4) . ?
C00O H00O 0.9500 . ?
C00P C00T 1.480(4) . ?
C00Q C00Q 1.419(6) 2_756 ?
C00R H00R 0.9500 . ?
C00R C00Y 1.363(5) . ?
C00S C010 1.396(5) . ?
C00S C014 1.387(5) . ?
C00U C00W 1.422(5) . ?
C00U C012 1.418(5) . ?
C00V H00V 0.9500 . ?
C00V C012 1.355(5) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.357(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C010 C013 1.402(5) . ?
C012 H012 0.9500 . ?
C013 C015 1.380(6) . ?
C014 H014 0.9500 . ?
C014 C017 1.392(6) . ?
C015 H015 0.9500 . ?
C015 C017 1.360(7) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C016 C01B 1.507(8) . ?
C016 C19 1.508(9) . ?
C017 H017 0.9500 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01A 1.522(10) . ?
C018 C13 1.521(10) . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01A H01G 0.9800 . ?
C01B H01H 0.9900 . ?
C01B H01I 0.9900 . ?
C01C H01J 0.9900 . ?
C01C H01K 0.9900 . ?
C01C C13 1.498(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.502(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Sb1 Cl2 2.365(13) . ?
Sb1 Cl4 2.374(10) . ?
Sb1 Cl3 2.361(5) . ?
Sb1 Cl1 2.326(5) . ?
Sb1 Cl6 2.371(5) . ?
Sb1 Cl5 2.353(12) . ?
Cl11 Sb2 2.391(6) . ?
Sb2 Cl7 2.360(13) . ?
Sb2 Cl9 2.334(6) . ?
Sb2 Cl12 2.370(6) . ?
Sb2 Cl10 2.348(6) . ?
Sb2 Cl8 2.364(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl03 C00S C010 C00N 5.3(4) . . . . ?
Cl03 C00S C010 C013 -176.1(2) . . . . ?
Cl03 C00S C014 C017 175.2(3) . . . . ?
Cl08 C013 C015 C017 175.4(3) . . . . ?
O C00G C00I C00O -3.2(5) . . . . ?
O C00G C00I C00Q 177.7(3) . . . . ?
O C01C C13 C018 -79.7(9) . . . . ?
C00D C00F C00P C00E 169.3(3) . . . . ?
C00D C00F C00P C00T -12.9(5) . . . . ?
C00D C00F C00U C00W -167.9(3) . . . . ?
C00D C00F C00U C012 14.0(4) . . . . ?
C00D C00H C00M C00R 0.9(5) . . . . ?
C00D C00L C00V C012 5.6(5) . . . . ?
C00D C00L C00Y C00R -3.7(5) . . . . ?
C00E C00N C010 C00S -119.8(4) . . . . ?
C00E C00N C010 C013 61.8(5) . . . . ?
C00E C00P C00T C00J -6.4(3) . . . . ?
C00E C00P C00T C00K 164.7(3) . . . . ?
C00F C00D C00H C00M -178.9(3) . . . . ?
C00F C00D C00L C00V 7.2(4) . . . . ?
C00F C00D C00L C00Y -179.4(3) . . . . ?
C00F C00P C00T C00J 175.6(3) . . . . ?
C00F C00P C00T C00K -13.3(6) . . . . ?
C00F C00U C00W C00X -5.6(5) . . . . ?
C00F C00U C012 C00V -1.3(5) . . . . ?
C00G O C01B C016 161.3(5) . . . . ?
C00G O C01C C13 172.7(6) . . . . ?
C00G C00G C00I C00O 176.3(4) 2_756 . . . ?
C00G C00G C00I C00Q -2.9(6) 2_756 . . . ?
C00G C00I C00O C00J 178.4(3) . . . . ?
C00G C00I C00Q C00K -178.3(3) . . . . ?
C00G C00I C00Q C00Q 0.5(6) . . . 2_756 ?
C00H C00D C00F C00P -24.8(5) . . . . ?
C00H C00D C00F C00U 156.4(3) . . . . ?
C00H C00D C00L C00V -166.4(3) . . . . ?
C00H C00D C00L C00Y 7.0(4) . . . . ?
C00H C00M C00R C00Y 2.7(5) . . . . ?
C00J C00N C010 C00S 64.0(4) . . . . ?
C00J C00N C010 C013 -114.5(4) . . . . ?
C00L C00D C00F C00P 162.0(3) . . . . ?
C00L C00D C00F C00U -16.7(4) . . . . ?
C00L C00D C00H C00M -5.7(5) . . . . ?
C00L C00V C012 C00U -8.8(5) . . . . ?
C00M C00R C00Y C00L -1.2(5) . . . . ?
C00N C00E C00P C00F -175.5(3) . . . . ?
C00N C00E C00P C00T 6.2(3) . . . . ?
C00N C00E C00X C00W -176.6(3) . . . . ?
C00N C00J C00O C00I 171.3(3) . . . . ?
C00N C00J C00T C00K -168.3(3) . . . . ?
C00N C00J C00T C00P 4.4(3) . . . . ?
C00N C010 C013 Cl08 3.1(4) . . . . ?
C00N C010 C013 C015 -179.9(3) . . . . ?
C00O C00I C00Q C00K 2.5(5) . . . . ?
C00O C00I C00Q C00Q -178.6(4) . . . 2_756 ?
C00O C00J C00N C00E -174.6(3) . . . . ?
C00O C00J C00N C010 2.3(5) . . . . ?
C00O C00J C00T C00K 6.2(5) . . . . ?
C00O C00J C00T C00P 178.9(3) . . . . ?
C00P C00E C00N C00J -3.6(3) . . . . ?
C00P C00E C00N C010 179.7(3) . . . . ?
C00P C00E C00X C00W 4.7(5) . . . . ?
C00P C00F C00U C00W 13.3(4) . . . . ?
C00P C00F C00U C012 -164.9(3) . . . . ?
C00Q C00I C00O C00J -2.4(5) . . . . ?
C00Q C00K C00T C00J -6.0(5) . . . . ?
C00Q C00K C00T C00P -176.3(3) . . . . ?
C00S C010 C013 Cl08 -175.4(3) . . . . ?
C00S C010 C013 C015 1.5(5) . . . . ?
C00S C014 C017 C015 0.3(6) . . . . ?
C00T C00J C00N C00E -0.6(3) . . . . ?
C00T C00J C00N C010 176.2(3) . . . . ?
C00T C00J C00O C00I -1.9(5) . . . . ?
C00T C00K C00Q C00I 1.8(5) . . . . ?
C00T C00K C00Q C00Q -177.0(4) . . . 2_756 ?
C00U C00F C00P C00E -12.0(4) . . . . ?
C00U C00F C00P C00T 165.8(3) . . . . ?
C00U C00W C00X C00E -3.6(5) . . . . ?
C00V C00L C00Y C00R 169.6(3) . . . . ?
C00W C00U C012 C00V -179.5(3) . . . . ?
C00X C00E C00N C00J 177.6(3) . . . . ?
C00X C00E C00N C010 0.9(5) . . . . ?
C00X C00E C00P C00F 3.4(4) . . . . ?
C00X C00E C00P C00T -174.9(3) . . . . ?
C00Y C00L C00V C012 -167.7(3) . . . . ?
C010 C00S C014 C017 -0.3(5) . . . . ?
C010 C013 C015 C017 -1.6(6) . . . . ?
C012 C00U C00W C00X 172.6(3) . . . . ?
C013 C015 C017 C014 0.6(7) . . . . ?
C014 C00S C010 C00N -179.1(3) . . . . ?
C014 C00S C010 C013 -0.5(5) . . . . ?
C01A C018 C13 C01C -173.6(8) . . . . ?
C01B O C00G C00G 33.0(7) . . . 2_756 ?
C01B O C00G C00I -147.5(5) . . . . ?
C01B O C01C C13 -77.9(7) . . . . ?
C01B C016 C19 C20 -175.2(8) . . . . ?
C01C O C00G C00G 77.7(6) . . . 2_756 ?
C01C O C00G C00I -102.9(4) . . . . ?
C01C O C01B C016 71.6(6) . . . . ?
C19 C016 C01B O -58.3(9) . . . . ?
