#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/74/7127432.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_7127432
loop_
_publ_author_name
'Zhou, Hua-Qun'
'He, Yonghe'
'Hu, Jie-Ying'
'Chung, Lai-Hon'
'Gu, Qinfen'
'Liao, Wei-Ming'
'Zeller, Matthias'
'Xu, Zhengtao'
'He, Jun'
_publ_section_title
;
 Conjugated crosslinks boost the conductivity and stability of a single
 crystalline metal-organic framework.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              187
_journal_page_last               190
_journal_paper_doi               10.1039/d0cc06765b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C32 H18 F4 O4 S8'
_chemical_formula_weight         798.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc260gg5
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.509(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.134(2)
_cell_length_b                   10.7534(12)
_cell_length_c                   20.059(2)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      72.43
_cell_measurement_theta_min      2.75
_cell_volume                     3469.3(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 V2018'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32372
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.510
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'I-mu-S micro-focus source'
_exptl_absorpt_coefficient_mu    5.287
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1699 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.6737.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     880
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0673P)²+3.0541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4949
_reflns_number_total             6837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06765b2.cif
_cod_data_source_block           CH3BPD-4F4TS
_cod_depositor_comments          'Adding full bibliography for 7127432.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127432
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.177
_shelx_estimated_absorpt_t_max   0.722
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.10697(5) 0.48010(8) 0.58660(5) 0.0597(2) Uani 1 1 d . . . . .
S3 S 0.50777(5) 0.45339(10) 0.75995(5) 0.0610(2) Uani 1 1 d . . . . .
S5 S 0.22005(6) 1.03861(8) 0.68814(5) 0.0630(3) Uani 1 1 d . . . . .
S7 S 0.17770(5) 0.59293(9) 0.46421(5) 0.0569(2) Uani 1 1 d . . . . .
C17A C 0.1318(2) 0.4125(3) 0.6741(2) 0.0625(8) Uani 0.406(5) 1 d D U P A 1
C18A C 0.2009(8) 0.3496(16) 0.7196(8) 0.077(3) Uani 0.406(5) 1 d D U P A 1
H18A H 0.241858 0.329291 0.705758 0.093 Uiso 0.406(5) 1 calc R U P A 1
C19A C 0.2067(11) 0.317(2) 0.7907(10) 0.087(3) Uani 0.406(5) 1 d D U P A 1
H19A H 0.252489 0.283970 0.832113 0.104 Uiso 0.406(5) 1 calc R U P A 1
C20A C 0.1318(9) 0.3427(14) 0.7849(7) 0.089(3) Uani 0.406(5) 1 d D U P A 1
H20A H 0.119279 0.322019 0.823551 0.106 Uiso 0.406(5) 1 calc R U P A 1
S2A S 0.0581(3) 0.4161(4) 0.7039(3) 0.0865(12) Uani 0.406(5) 1 d D U P A 1
C17B C 0.1318(2) 0.4125(3) 0.6741(2) 0.0625(8) Uani 0.594(5) 1 d D U P A 2
C18B C 0.0766(7) 0.3750(10) 0.7010(7) 0.083(2) Uani 0.594(5) 1 d D U P A 2
H18B H 0.019774 0.390276 0.675248 0.100 Uiso 0.594(5) 1 calc R U P A 2
C19B C 0.1147(7) 0.3117(10) 0.7706(6) 0.091(2) Uani 0.594(5) 1 d D U P A 2
H19B H 0.087430 0.285026 0.797605 0.109 Uiso 0.594(5) 1 calc R U P A 2
C20B C 0.1937(8) 0.2963(13) 0.7914(7) 0.090(3) Uani 0.594(5) 1 d D U P A 2
H20B H 0.228153 0.253478 0.835097 0.108 Uiso 0.594(5) 1 calc R U P A 2
S2B S 0.23105(15) 0.3594(2) 0.73376(14) 0.0739(7) Uani 0.594(5) 1 d D U P A 2
C21A C 0.4753(2) 0.3877(3) 0.82131(19) 0.0597(8) Uani 0.790(5) 1 d D U P B 1
C22A C 0.4776(10) 0.4425(11) 0.8832(5) 0.074(2) Uani 0.790(5) 1 d D U P B 1
H22A H 0.489226 0.526471 0.893992 0.089 Uiso 0.790(5) 1 calc R U P B 1
C23A C 0.4610(5) 0.3607(6) 0.9298(4) 0.0801(15) Uani 0.790(5) 1 d D U P B 1
H23A H 0.463855 0.382898 0.975758 0.096 Uiso 0.790(5) 1 calc R U P B 1
C24A C 0.4407(5) 0.2482(6) 0.8994(3) 0.0809(15) Uani 0.790(5) 1 d D U P B 1
H24A H 0.424386 0.183239 0.920263 0.097 Uiso 0.790(5) 1 calc R U P B 1
S4A S 0.44784(13) 0.23640(14) 0.81723(10) 0.0842(6) Uani 0.790(5) 1 d D U P B 1
C21B C 0.4753(2) 0.3877(3) 0.82131(19) 0.0597(8) Uani 0.210(5) 1 d D U P B 2
C22B C 0.4332(18) 0.2746(17) 0.8077(12) 0.080(3) Uani 0.210(5) 1 d D U P B 2
H22B H 0.412792 0.231843 0.762385 0.096 Uiso 0.210(5) 1 calc R U P B 2
C23B C 0.4250(19) 0.2314(19) 0.8719(12) 0.080(3) Uani 0.210(5) 1 d D U P B 2
H23B H 0.411754 0.150963 0.879661 0.096 Uiso 0.210(5) 1 calc R U P B 2
C24B C 0.440(2) 0.327(2) 0.9180(13) 0.076(3) Uani 0.210(5) 1 d D U P B 2
H24B H 0.426115 0.326300 0.957383 0.092 Uiso 0.210(5) 1 calc R U P B 2
S4B S 0.4866(10) 0.4536(11) 0.8990(5) 0.077(2) Uani 0.210(5) 1 d D U P B 2
C25A C 0.2200(2) 1.1045(3) 0.6080(2) 0.0582(8) Uani 0.536(5) 1 d D U P C 1
C26A C 0.1516(7) 1.1456(14) 0.5455(8) 0.076(3) Uani 0.536(5) 1 d D U P C 1
H26A H 0.097240 1.133447 0.537155 0.092 Uiso 0.536(5) 1 calc R U P C 1
C27A C 0.1731(8) 1.210(2) 0.4940(10) 0.076(2) Uani 0.536(5) 1 d D U P C 1
H27A H 0.136563 1.256355 0.452853 0.091 Uiso 0.536(5) 1 calc R U P C 1
C28A C 0.2531(7) 1.1929(19) 0.5141(7) 0.071(2) Uani 0.536(5) 1 d D U P C 1
H28A H 0.277142 1.216477 0.483923 0.086 Uiso 0.536(5) 1 calc R U P C 1
S6A S 0.30937(16) 1.1233(4) 0.60110(18) 0.0742(8) Uani 0.536(5) 1 d D U P C 1
C25B C 0.2200(2) 1.1045(3) 0.6080(2) 0.0582(8) Uani 0.464(5) 1 d D U P C 2
C26B C 0.2847(7) 1.1120(18) 0.5911(9) 0.080(3) Uani 0.464(5) 1 d D U P C 2
H26B H 0.335639 1.073448 0.619809 0.096 Uiso 0.464(5) 1 calc R U P C 2
C27B C 0.2675(9) 1.184(2) 0.5257(9) 0.072(3) Uani 0.464(5) 1 d D U P C 2
H27B H 0.305826 1.206254 0.509089 0.086 Uiso 0.464(5) 1 calc R U P C 2
C28B C 0.1873(9) 1.214(3) 0.4926(11) 0.077(3) Uani 0.464(5) 1 d D U P C 2
H28B H 0.162190 1.254556 0.446394 0.092 Uiso 0.464(5) 1 calc R U P C 2
S6B S 0.1325(2) 1.1730(4) 0.5409(2) 0.0753(10) Uani 0.464(5) 1 d D U P C 2
C29A C 0.2157(2) 0.7091(3) 0.42667(19) 0.0579(8) Uani 0.890(4) 1 d D U P D 1
C30A C 0.1898(6) 0.7234(8) 0.3521(4) 0.0779(17) Uani 0.890(4) 1 d D U P D 1
H30A H 0.155076 0.668554 0.315084 0.094 Uiso 0.890(4) 1 calc R U P D 1
C31A C 0.2239(4) 0.8360(6) 0.3382(3) 0.0851(14) Uani 0.890(4) 1 d D U P D 1
H31A H 0.211960 0.863561 0.290378 0.102 Uiso 0.890(4) 1 calc R U P D 1
C32A C 0.2733(4) 0.8955(5) 0.4000(3) 0.0868(14) Uani 0.890(4) 1 d D U P D 1
H32A H 0.300870 0.968865 0.400710 0.104 Uiso 0.890(4) 1 calc R U P D 1
S8A S 0.28136(13) 0.82300(14) 0.47906(8) 0.0867(6) Uani 0.890(4) 1 d D U P D 1
C29B C 0.2157(2) 0.7091(3) 0.42667(19) 0.0579(8) Uani 0.110(4) 1 d D U P D 2
C30B C 0.280(3) 0.787(4) 0.4721(14) 0.070(4) Uani 0.110(4) 1 d D U P D 2
H30B H 0.310055 0.777012 0.523833 0.084 Uiso 0.110(4) 1 calc R U P D 2
C31B C 0.295(3) 0.886(3) 0.4317(17) 0.080(4) Uani 0.110(4) 1 d D U P D 2
H31B H 0.334594 0.948487 0.453123 0.096 Uiso 0.110(4) 1 calc R U P D 2
C32B C 0.244(3) 0.873(4) 0.3593(17) 0.079(4) Uani 0.110(4) 1 d D U P D 2
H32B H 0.242242 0.929752 0.323492 0.095 Uiso 0.110(4) 1 calc R U P D 2
S8B S 0.1818(15) 0.7423(19) 0.3364(7) 0.081(3) Uani 0.110(4) 1 d D U P D 2
F1 F 0.01136(13) 0.6833(2) 0.61159(16) 0.0849(7) Uani 1 1 d . . . . .
F2 F 0.31587(11) 0.83642(17) 0.66179(12) 0.0588(5) Uani 1 1 d . . . . .
F3 F 0.36171(11) 0.60276(19) 0.74836(10) 0.0572(5) Uani 1 1 d . . . . .
F4 F 0.32387(13) 0.44927(19) 0.47768(10) 0.0608(5) Uani 1 1 d . . . . .
O1 O 0.0382(3) 0.9331(4) 0.7057(3) 0.1398(18) Uani 1 1 d . . . . .
O2 O 0.01009(18) 1.0000(3) 0.59184(19) 0.0870(9) Uani 1 1 d . . . . .
O3 O 0.45563(18) 0.2664(3) 0.5806(2) 0.0840(9) Uani 1 1 d . . . . .
O4 O 0.53614(15) 0.4338(2) 0.61909(16) 0.0668(7) Uani 1 1 d . . . . .
C1 C -0.0488(4) 1.0893(5) 0.5938(4) 0.124(2) Uani 1 1 d . . . . .
H1A H -0.072178 1.136843 0.548096 0.185 Uiso 1 1 calc R U . . .
H1B H -0.020799 1.144121 0.635849 0.185 Uiso 1 1 calc R U . . .
H1C H -0.092386 1.046127 0.598652 0.185 Uiso 1 1 calc R U . . .
C2 C 0.0484(3) 0.9307(4) 0.6515(3) 0.0716(11) Uani 1 1 d . . . . .
C3 C 0.1090(2) 0.8435(3) 0.6433(2) 0.0560(8) Uani 1 1 d . . . . .
C4 C 0.08747(19) 0.7213(3) 0.6232(2) 0.0581(8) Uani 1 1 d . . . . .
C5 C 0.13975(18) 0.6358(3) 0.61452(18) 0.0471(7) Uani 1 1 d . . . . .
C6 C 0.21794(17) 0.6768(3) 0.62647(16) 0.0411(6) Uani 1 1 d . . . . .
C7 C 0.23957(18) 0.7985(3) 0.64832(17) 0.0454(7) Uani 1 1 d . . . . .
C8 C 0.1875(2) 0.8845(3) 0.65696(18) 0.0492(7) Uani 1 1 d . . . . .
C9 C 0.27893(17) 0.5941(3) 0.61783(16) 0.0394(6) Uani 1 1 d . . . . .
C10 C 0.35132(18) 0.5611(3) 0.68115(16) 0.0424(6) Uani 1 1 d . . . . .
C11 C 0.41387(18) 0.4891(3) 0.67902(16) 0.0433(6) Uani 1 1 d . . . . .
C12 C 0.40303(18) 0.4516(3) 0.60841(17) 0.0436(6) Uani 1 1 d . . . . .
C13 C 0.33168(19) 0.4856(3) 0.54500(16) 0.0440(6) Uani 1 1 d . . . . .
C14 C 0.26881(18) 0.5553(3) 0.54747(17) 0.0437(6) Uani 1 1 d . . . . .
C15 C 0.4671(2) 0.3717(3) 0.60094(19) 0.0510(7) Uani 1 1 d . . . . .
C16 C 0.6061(3) 0.3620(5) 0.6222(3) 0.0860(13) Uani 1 1 d . . . . .
H16A H 0.592004 0.329288 0.573219 0.129 Uiso 1 1 calc R U . . .
H16B H 0.618390 0.294578 0.657134 0.129 Uiso 1 1 calc R U . . .
H16C H 0.653982 0.414839 0.638277 0.129 Uiso 1 1 calc R U . . .
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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
C17B S1 C5 100.45(16) . . ?
C17A S1 C5 100.45(16) . . ?
C21B S3 C11 103.89(16) . . ?
C21A S3 C11 103.89(16) . . ?
C25B S5 C8 101.21(16) . . ?
C25A S5 C8 101.21(16) . . ?
C29B S7 C14 100.79(15) . . ?
C29A S7 C14 100.79(15) . . ?
C18A C17A S2A 114.3(7) . . ?
C18A C17A S1 127.9(7) . . ?
S2A C17A S1 117.6(3) . . ?
C17A C18A C19A 114.7(12) . . ?
C17A C18A H18A 122.6 . . ?
C19A C18A H18A 122.6 . . ?
C20A C19A C18A 105.0(13) . . ?
C20A C19A H19A 127.5 . . ?
C18A C19A H19A 127.5 . . ?
C19A C20A S2A 119.1(12) . . ?
C19A C20A H20A 120.4 . . ?
S2A C20A H20A 120.4 . . ?
C17A S2A C20A 85.9(6) . . ?
C18B C17B S2B 109.8(5) . . ?
C18B C17B S1 127.4(6) . . ?
S2B C17B S1 122.1(2) . . ?
C17B C18B C19B 114.3(9) . . ?
C17B C18B H18B 122.9 . . ?
C19B C18B H18B 122.9 . . ?
C20B C19B C18B 109.8(10) . . ?
C20B C19B H19B 125.1 . . ?
C18B C19B H19B 125.1 . . ?
C19B C20B S2B 116.7(9) . . ?
C19B C20B H20B 121.6 . . ?
S2B C20B H20B 121.6 . . ?
C20B S2B C17B 89.3(5) . . ?
C22A C21A S4A 110.3(6) . . ?
C22A C21A S3 126.3(6) . . ?
S4A C21A S3 122.9(2) . . ?
C21A C22A C23A 114.1(9) . . ?
C21A C22A H22A 122.9 . . ?
C23A C22A H22A 122.9 . . ?
C24A C23A C22A 111.2(7) . . ?
C24A C23A H23A 124.4 . . ?
C22A C23A H23A 124.4 . . ?
C23A C24A S4A 112.4(5) . . ?
C23A C24A H24A 123.8 . . ?
S4A C24A H24A 123.8 . . ?
C21A S4A C24A 91.9(3) . . ?
C22B C21B S4B 112.4(9) . . ?
C22B C21B S3 123.3(9) . . ?
S4B C21B S3 124.3(5) . . ?
C21B C22B C23B 112.3(14) . . ?
C21B C22B H22B 123.8 . . ?
C23B C22B H22B 123.8 . . ?
C24B C23B C22B 107.7(15) . . ?
C24B C23B H23B 126.2 . . ?
C22B C23B H23B 126.2 . . ?
C23B C24B S4B 114.6(14) . . ?
C23B C24B H24B 122.7 . . ?
S4B C24B H24B 122.7 . . ?
C21B S4B C24B 90.6(8) . . ?
C26A C25A S6A 112.5(6) . . ?
C26A C25A S5 125.9(6) . . ?
S6A C25A S5 121.6(2) . . ?
C25A C26A C27A 112.4(11) . . ?
C25A C26A H26A 123.8 . . ?
C27A C26A H26A 123.8 . . ?
C28A C27A C26A 109.7(12) . . ?
C28A C27A H27A 125.2 . . ?
C26A C27A H27A 125.2 . . ?
C27A C28A S6A 114.8(11) . . ?
C27A C28A H28A 122.6 . . ?
S6A C28A H28A 122.6 . . ?
C25A S6A C28A 89.6(5) . . ?
C26B C25B S6B 111.9(7) . . ?
C26B C25B S5 127.8(6) . . ?
S6B C25B S5 120.3(3) . . ?
C25B C26B C27B 114.3(12) . . ?
C25B C26B H26B 122.9 . . ?
C27B C26B H26B 122.9 . . ?
C28B C27B C26B 108.4(14) . . ?
C28B C27B H27B 125.8 . . ?
C26B C27B H27B 125.8 . . ?
C27B C28B S6B 115.8(12) . . ?
C27B C28B H28B 122.1 . . ?
S6B C28B H28B 122.1 . . ?
C25B S6B C28B 89.2(6) . . ?
C30A C29A S8A 112.9(4) . . ?
C30A C29A S7 123.4(5) . . ?
S8A C29A S7 123.5(2) . . ?
C29A C30A C31A 110.4(7) . . ?
C29A C30A H30A 124.8 . . ?
C31A C30A H30A 124.8 . . ?
C32A C31A C30A 113.2(5) . . ?
C32A C31A H31A 123.4 . . ?
C30A C31A H31A 123.4 . . ?
C31A C32A S8A 112.4(4) . . ?
C31A C32A H32A 123.8 . . ?
S8A C32A H32A 123.8 . . ?
C29A S8A C32A 91.1(3) . . ?
C30B C29B S8B 111.3(12) . . ?
C30B C29B S7 121.8(12) . . ?
S8B C29B S7 126.9(8) . . ?
C29B C30B C31B 113.6(15) . . ?
C29B C30B H30B 123.2 . . ?
C31B C30B H30B 123.2 . . ?
C32B C31B C30B 108.9(17) . . ?
C32B C31B H31B 125.6 . . ?
C30B C31B H31B 125.6 . . ?
C31B C32B S8B 114.6(15) . . ?
C31B C32B H32B 122.7 . . ?
S8B C32B H32B 122.7 . . ?
C29B S8B C32B 91.0(10) . . ?
C2 O2 C1 116.2(4) . . ?
C15 O4 C16 116.2(3) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 125.9(4) . . ?
O1 C2 C3 123.0(4) . . ?
O2 C2 C3 111.2(4) . . ?
C4 C3 C8 119.1(3) . . ?
C4 C3 C2 120.1(3) . . ?
C8 C3 C2 120.7(3) . . ?
F1 C4 C3 117.9(3) . . ?
F1 C4 C5 118.7(3) . . ?
C3 C4 C5 123.4(3) . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 S1 121.0(2) . . ?
C6 C5 S1 121.1(2) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C9 119.1(3) . . ?
C5 C6 C9 122.8(3) . . ?
F2 C7 C6 117.8(3) . . ?
F2 C7 C8 118.0(3) . . ?
C6 C7 C8 124.2(3) . . ?
C7 C8 C3 117.2(3) . . ?
C7 C8 S5 122.1(2) . . ?
C3 C8 S5 120.6(2) . . ?
C10 C9 C14 118.4(2) . . ?
C10 C9 C6 119.0(2) . . ?
C14 C9 C6 122.4(2) . . ?
F3 C10 C9 117.8(2) . . ?
F3 C10 C11 118.5(3) . . ?
C9 C10 C11 123.7(3) . . ?
C10 C11 C12 117.2(3) . . ?
C10 C11 S3 123.1(2) . . ?
C12 C11 S3 119.5(2) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 C15 119.8(3) . . ?
C11 C12 C15 120.8(3) . . ?
F4 C13 C12 117.8(3) . . ?
F4 C13 C14 119.0(3) . . ?
C12 C13 C14 123.2(3) . . ?
C13 C14 C9 118.1(3) . . ?
C13 C14 S7 121.0(2) . . ?
C9 C14 S7 120.9(2) . . ?
O3 C15 O4 124.9(3) . . ?
O3 C15 C12 123.9(3) . . ?
O4 C15 C12 111.3(3) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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
S1 C17B 1.755(4) . ?
S1 C17A 1.755(4) . ?
S1 C5 1.779(3) . ?
S3 C21B 1.741(4) . ?
S3 C21A 1.741(4) . ?
S3 C11 1.769(3) . ?
S5 C25B 1.757(4) . ?
S5 C25A 1.757(4) . ?
S5 C8 1.773(3) . ?
S7 C29B 1.755(4) . ?
S7 C29A 1.755(4) . ?
S7 C14 1.770(3) . ?
C17A C18A 1.344(13) . ?
C17A S2A 1.699(5) . ?
C18A C19A 1.428(15) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.337(13) . ?
C19A H19A 0.9300 . ?
C20A S2A 1.745(12) . ?
C20A H20A 0.9300 . ?
C17B C18B 1.397(11) . ?
C17B S2B 1.735(5) . ?
C18B C19B 1.415(12) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.305(10) . ?
C19B H19B 0.9300 . ?
C20B S2B 1.727(11) . ?
C20B H20B 0.9300 . ?
C21A C22A 1.356(10) . ?
C21A S4A 1.692(4) . ?
C22A C23A 1.414(12) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.328(8) . ?
C23A H23A 0.9300 . ?
C24A S4A 1.717(6) . ?
C24A H24A 0.9300 . ?
C21B C22B 1.394(15) . ?
C21B S4B 1.637(10) . ?
C22B C23B 1.440(16) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.324(14) . ?
C23B H23B 0.9300 . ?
C24B S4B 1.738(15) . ?
C24B H24B 0.9300 . ?
C25A C26A 1.367(11) . ?
C25A S6A 1.701(5) . ?
C26A C27A 1.438(14) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.326(11) . ?
C27A H27A 0.9300 . ?
C28A S6A 1.732(10) . ?
C28A H28A 0.9300 . ?
C25B C26B 1.365(12) . ?
C25B S6B 1.702(5) . ?
C26B C27B 1.430(15) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.328(11) . ?
C27B H27B 0.9300 . ?
C28B S6B 1.736(13) . ?
C28B H28B 0.9300 . ?
C29A C30A 1.354(7) . ?
C29A S8A 1.693(4) . ?
C30A C31A 1.443(10) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.312(7) . ?
C31A H31A 0.9300 . ?
C32A S8A 1.712(6) . ?
C32A H32A 0.9300 . ?
C29B C30B 1.381(16) . ?
C29B S8B 1.660(12) . ?
C30B C31B 1.438(17) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.319(15) . ?
C31B H31B 0.9300 . ?
C32B S8B 1.729(15) . ?
C32B H32B 0.9300 . ?
F1 C4 1.352(4) . ?
F2 C7 1.345(3) . ?
F3 C10 1.349(3) . ?
F4 C13 1.349(3) . ?
O1 C2 1.184(5) . ?
O2 C2 1.305(5) . ?
O2 C1 1.450(5) . ?
O3 C15 1.189(4) . ?
O4 C15 1.314(4) . ?
O4 C16 1.462(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.511(5) . ?
C3 C4 1.377(5) . ?
C3 C8 1.391(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.396(4) . ?
C6 C7 1.378(4) . ?
C6 C9 1.491(4) . ?
C7 C8 1.388(4) . ?
C9 C10 1.386(4) . ?
C9 C14 1.400(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.396(4) . ?
C12 C13 1.380(4) . ?
C12 C15 1.507(4) . ?
C13 C14 1.384(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
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
C5 S1 C17A C18A -95.7(10) . . . . ?
C5 S1 C17A S2A 89.1(3) . . . . ?
S2A C17A C18A C19A -10.7(19) . . . . ?
S1 C17A C18A C19A 173.9(12) . . . . ?
C17A C18A C19A C20A 10(2) . . . . ?
C18A C19A C20A S2A -5(2) . . . . ?
C18A C17A S2A C20A 5.9(10) . . . . ?
S1 C17A S2A C20A -178.2(6) . . . . ?
C19A C20A S2A C17A 0.1(14) . . . . ?
C5 S1 C17B C18B 107.5(7) . . . . ?
C5 S1 C17B S2B -83.6(3) . . . . ?
S2B C17B C18B C19B 3.7(10) . . . . ?
S1 C17B C18B C19B 173.8(6) . . . . ?
C17B C18B C19B C20B -4.0(13) . . . . ?
C18B C19B C20B S2B 2.5(14) . . . . ?
C19B C20B S2B C17B -0.4(11) . . . . ?
C18B C17B S2B C20B -1.9(7) . . . . ?
S1 C17B S2B C20B -172.6(6) . . . . ?
C11 S3 C21A C22A -105.8(9) . . . . ?
C11 S3 C21A S4A 82.7(3) . . . . ?
S4A C21A C22A C23A 2.8(14) . . . . ?
S3 C21A C22A C23A -169.6(7) . . . . ?
C21A C22A C23A C24A -4.4(15) . . . . ?
C22A C23A C24A S4A 3.9(11) . . . . ?
C22A C21A S4A C24A -0.4(8) . . . . ?
S3 C21A S4A C24A 172.2(3) . . . . ?
C23A C24A S4A C21A -2.1(6) . . . . ?
C11 S3 C21B C22B 66.0(16) . . . . ?
C11 S3 C21B S4B -111.1(7) . . . . ?
S4B C21B C22B C23B -12(3) . . . . ?
S3 C21B C22B C23B 170.8(17) . . . . ?
C21B C22B C23B C24B 17(4) . . . . ?
C22B C23B C24B S4B -15(4) . . . . ?
C22B C21B S4B C24B 3(2) . . . . ?
S3 C21B S4B C24B -179.7(12) . . . . ?
C23B C24B S4B C21B 7(3) . . . . ?
C8 S5 C25A C26A 79.3(9) . . . . ?
C8 S5 C25A S6A -100.7(3) . . . . ?
S6A C25A C26A C27A -8.0(18) . . . . ?
S5 C25A C26A C27A 172.1(14) . . . . ?
C25A C26A C27A C28A 11(3) . . . . ?
C26A C27A C28A S6A -10(3) . . . . ?
C26A C25A S6A C28A 2.1(11) . . . . ?
S5 C25A S6A C28A -177.9(8) . . . . ?
C27A C28A S6A C25A 4.8(18) . . . . ?
C8 S5 C25B C26B -92.4(11) . . . . ?
C8 S5 C25B S6B 89.4(3) . . . . ?
S6B C25B C26B C27B 5(2) . . . . ?
S5 C25B C26B C27B -173.0(14) . . . . ?
C25B C26B C27B C28B -7(3) . . . . ?
C26B C27B C28B S6B 6(3) . . . . ?
C26B C25B S6B C28B -1.5(15) . . . . ?
S5 C25B S6B C28B 177.0(11) . . . . ?
C27B C28B S6B C25B -3(2) . . . . ?
C14 S7 C29A C30A 143.8(6) . . . . ?
C14 S7 C29A S8A -42.3(3) . . . . ?
S8A C29A C30A C31A -2.1(9) . . . . ?
S7 C29A C30A C31A 172.4(5) . . . . ?
C29A C30A C31A C32A 2.1(11) . . . . ?
C30A C31A C32A S8A -1.1(9) . . . . ?
C30A C29A S8A C32A 1.3(6) . . . . ?
S7 C29A S8A C32A -173.2(3) . . . . ?
C31A C32A S8A C29A -0.1(5) . . . . ?
C14 S7 C29B C30B -31(3) . . . . ?
C14 S7 C29B S8B 149.9(11) . . . . ?
S8B C29B C30B C31B 7(6) . . . . ?
S7 C29B C30B C31B -173(4) . . . . ?
C29B C30B C31B C32B -2(8) . . . . ?
C30B C31B C32B S8B -3(8) . . . . ?
C30B C29B S8B C32B -7(4) . . . . ?
S7 C29B S8B C32B 172(2) . . . . ?
C31B C32B S8B C29B 6(6) . . . . ?
C1 O2 C2 O1 1.5(8) . . . . ?
C1 O2 C2 C3 -178.9(4) . . . . ?
O1 C2 C3 C4 79.9(6) . . . . ?
O2 C2 C3 C4 -99.7(4) . . . . ?
O1 C2 C3 C8 -99.1(6) . . . . ?
O2 C2 C3 C8 81.3(5) . . . . ?
C8 C3 C4 F1 178.8(3) . . . . ?
C2 C3 C4 F1 -0.2(5) . . . . ?
C8 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C5 179.9(4) . . . . ?
F1 C4 C5 C6 179.8(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
F1 C4 C5 S1 1.4(5) . . . . ?
C3 C4 C5 S1 -178.7(3) . . . . ?
C17B S1 C5 C4 -85.2(3) . . . . ?
C17A S1 C5 C4 -85.2(3) . . . . ?
C17B S1 C5 C6 96.5(3) . . . . ?
C17A S1 C5 C6 96.5(3) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
S1 C5 C6 C7 -179.8(2) . . . . ?
C4 C5 C6 C9 -179.2(3) . . . . ?
S1 C5 C6 C9 -0.8(4) . . . . ?
C5 C6 C7 F2 178.2(3) . . . . ?
C9 C6 C7 F2 -0.8(4) . . . . ?
C5 C6 C7 C8 -2.1(5) . . . . ?
C9 C6 C7 C8 178.9(3) . . . . ?
F2 C7 C8 C3 -179.6(3) . . . . ?
C6 C7 C8 C3 0.7(5) . . . . ?
F2 C7 C8 S5 -2.4(4) . . . . ?
C6 C7 C8 S5 177.9(2) . . . . ?
C4 C3 C8 C7 0.8(5) . . . . ?
C2 C3 C8 C7 179.9(3) . . . . ?
C4 C3 C8 S5 -176.4(3) . . . . ?
C2 C3 C8 S5 2.6(5) . . . . ?
C25B S5 C8 C7 73.5(3) . . . . ?
C25A S5 C8 C7 73.5(3) . . . . ?
C25B S5 C8 C3 -109.4(3) . . . . ?
C25A S5 C8 C3 -109.4(3) . . . . ?
C7 C6 C9 C10 67.3(4) . . . . ?
C5 C6 C9 C10 -111.6(3) . . . . ?
C7 C6 C9 C14 -108.0(3) . . . . ?
C5 C6 C9 C14 73.0(4) . . . . ?
C14 C9 C10 F3 177.7(3) . . . . ?
C6 C9 C10 F3 2.1(4) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?
C6 C9 C10 C11 -177.1(3) . . . . ?
F3 C10 C11 C12 -177.4(3) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
F3 C10 C11 S3 -1.9(4) . . . . ?
C9 C10 C11 S3 177.3(2) . . . . ?
C21B S3 C11 C10 54.3(3) . . . . ?
C21A S3 C11 C10 54.3(3) . . . . ?
C21B S3 C11 C12 -130.3(3) . . . . ?
C21A S3 C11 C12 -130.3(3) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
S3 C11 C12 C13 -176.4(2) . . . . ?
C10 C11 C12 C15 -179.0(3) . . . . ?
S3 C11 C12 C15 5.4(4) . . . . ?
C11 C12 C13 F4 179.1(3) . . . . ?
C15 C12 C13 F4 -2.7(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C15 C12 C13 C14 177.8(3) . . . . ?
F4 C13 C14 C9 -178.8(3) . . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
F4 C13 C14 S7 1.9(4) . . . . ?
C12 C13 C14 S7 -178.6(2) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C6 C9 C14 C13 175.6(3) . . . . ?
C10 C9 C14 S7 179.5(2) . . . . ?
C6 C9 C14 S7 -5.1(4) . . . . ?
C29B S7 C14 C13 -74.9(3) . . . . ?
C29A S7 C14 C13 -74.9(3) . . . . ?
C29B S7 C14 C9 105.8(3) . . . . ?
C29A S7 C14 C9 105.8(3) . . . . ?
C16 O4 C15 O3 -7.3(6) . . . . ?
C16 O4 C15 C12 173.3(3) . . . . ?
C13 C12 C15 O3 -67.0(5) . . . . ?
C11 C12 C15 O3 111.3(4) . . . . ?
C13 C12 C15 O4 112.4(3) . . . . ?
C11 C12 C15 O4 -69.3(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352343
