#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:51:46 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132631.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_7132631
loop_
_publ_author_name
'Obi, Akachukwu D.'
'Deng, Chun-Lin'
'Alexis, Andrew J.'
'Dickie, Diane A.'
'Gilliard, Jr, Robert J'
_publ_section_title
;
 Geminal bimetallic coordination of a carbone to main-group and transition
 metals.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1880
_journal_page_last               1883
_journal_paper_doi               10.1039/d3cc06226k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C141 H87.9 B2 Br2 Cl5.9 F48.05 P4 Sb2'
_chemical_formula_weight         3452.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.079(2)
_cell_angle_beta                 95.331(2)
_cell_angle_gamma                99.299(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1350(9)
_cell_length_b                   16.6073(12)
_cell_length_c                   18.5495(13)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.0926
_cell_measurement_theta_min      2.1830
_cell_volume                     3487.2(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88634
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1709
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.983
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         17385
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+4.2803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12793
_reflns_number_total             17385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06226k2.cif
_cod_data_source_block           4_BArF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132627--7132633.cif.
;
_cod_original_formula_sum        'C141 H87.90 B2 Br2 Cl5.90 F48.05 P4 Sb2'
_cod_database_code               7132631
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.47812(2) 0.88785(2) 0.96228(2) 0.01185(5) Uani d . . . 1.0 . .
Br Br1 0.32099(2) 0.93631(2) 1.06023(2) 0.01761(7) Uani d . . . 1.0 . .
P P1 0.52039(6) 0.73692(4) 0.82116(4) 0.01243(14) Uani d . . . 1.0 . .
P P2 0.72047(6) 0.80943(4) 0.95130(4) 0.01234(14) Uani d . . . 1.0 . .
C C1 0.6144(2) 0.82527(16) 0.88730(15) 0.0131(5) Uani d . . . 1.0 . .
H H1 0.648638 0.865274 0.860648 0.016 Uiso calc U . R 1.0 . .
C C2 0.4078(2) 0.75155(16) 0.94164(15) 0.0136(5) Uani d . . . 1.0 . .
C C3 0.4383(2) 0.69065(17) 0.88033(15) 0.0135(5) Uani d . . . 1.0 . .
C C4 0.4027(2) 0.60240(17) 0.86715(16) 0.0167(6) Uani d . . . 1.0 . .
H H4 0.426442 0.561772 0.826892 0.02 Uiso calc U . R 1.0 . .
C C5 0.3323(2) 0.57518(18) 0.91378(16) 0.0198(6) Uani d . . . 1.0 . .
H H5 0.308014 0.515482 0.905708 0.024 Uiso calc U . R 1.0 . .
C C6 0.2975(2) 0.63448(18) 0.97186(17) 0.0201(6) Uani d . . . 1.0 . .
H H6 0.24692 0.615189 1.002193 0.024 Uiso calc U . R 1.0 . .
C C7 0.3357(2) 0.72223(18) 0.98650(16) 0.0170(6) Uani d . . . 1.0 . .
H H7 0.312283 0.762277 1.027371 0.02 Uiso calc U . R 1.0 . .
C C8 0.4279(2) 0.77869(17) 0.76574(15) 0.0156(6) Uani d . . . 1.0 . .
C C9 0.3116(3) 0.7514(2) 0.75606(18) 0.0244(7) Uani d . . . 1.0 . .
H H9 0.279212 0.714734 0.782587 0.029 Uiso calc U . R 1.0 . .
C C10 0.2427(3) 0.7784(2) 0.7072(2) 0.0323(8) Uani d . . . 1.0 . .
H H10 0.163059 0.760212 0.700599 0.039 Uiso calc U . R 1.0 . .
C C11 0.2894(3) 0.8311(2) 0.66844(17) 0.0269(7) Uani d . . . 1.0 . .
H H11 0.241926 0.84873 0.634838 0.032 Uiso calc U . R 1.0 . .
C C12 0.4047(3) 0.8584(2) 0.67806(18) 0.0273(7) Uani d . . . 1.0 . .
H H12 0.436367 0.89526 0.651468 0.033 Uiso calc U . R 1.0 . .
C C13 0.4748(3) 0.83226(19) 0.72640(17) 0.0217(6) Uani d . . . 1.0 . .
H H13 0.554391 0.850767 0.732691 0.026 Uiso calc U . R 1.0 . .
C C14 0.5817(2) 0.66242(18) 0.75319(15) 0.0164(6) Uani d . . . 1.0 . .
C C15 0.5165(3) 0.58300(18) 0.70897(16) 0.0211(6) Uani d . . . 1.0 . .
H H15 0.439409 0.568411 0.714415 0.025 Uiso calc U . R 1.0 . .
C C16 0.5644(3) 0.5253(2) 0.65702(18) 0.0290(8) Uani d . . . 1.0 . .
H H16 0.521137 0.470416 0.627843 0.035 Uiso calc U . R 1.0 . .
C C17 0.6762(3) 0.5487(2) 0.64813(18) 0.0319(8) Uani d . . . 1.0 . .
H H17 0.70983 0.508936 0.613467 0.038 Uiso calc U . R 1.0 . .
C C18 0.7392(3) 0.6289(2) 0.68885(17) 0.0271(7) Uani d . . . 1.0 . .
H H18 0.814699 0.644753 0.680728 0.032 Uiso calc U . R 1.0 . .
C C19 0.6924(3) 0.68628(19) 0.74168(16) 0.0201(6) Uani d . . . 1.0 . .
H H19 0.735536 0.741569 0.769841 0.024 Uiso calc U . R 1.0 . .
C C20 0.6071(2) 0.90332(17) 1.05801(15) 0.0141(6) Uani d . . . 1.0 . .
C C21 0.7079(2) 0.87466(17) 1.04474(15) 0.0148(6) Uani d . . . 1.0 . .
C C22 0.7941(3) 0.88624(19) 1.10454(17) 0.0210(6) Uani d . . . 1.0 . .
H H22 0.861862 0.866201 1.094306 0.025 Uiso calc U . R 1.0 . .
C C23 0.7801(3) 0.92710(19) 1.17875(17) 0.0236(7) Uani d . . . 1.0 . .
H H23 0.838222 0.935458 1.219782 0.028 Uiso calc U . R 1.0 . .
C C24 0.6809(3) 0.95565(19) 1.19273(17) 0.0236(7) Uani d . . . 1.0 . .
H H24 0.670525 0.982669 1.243708 0.028 Uiso calc U . R 1.0 . .
C C25 0.5964(3) 0.94529(18) 1.13317(16) 0.0185(6) Uani d . . . 1.0 . .
H H25 0.529988 0.967204 1.143848 0.022 Uiso calc U . R 1.0 . .
C C26 0.6973(2) 0.70042(17) 0.95373(16) 0.0145(6) Uani d . . . 1.0 . .
C C27 0.6392(2) 0.67967(18) 1.00961(16) 0.0178(6) Uani d . . . 1.0 . .
H H27 0.617334 0.723331 1.048257 0.021 Uiso calc U . R 1.0 . .
C C28 0.6140(3) 0.59458(19) 1.00793(17) 0.0215(6) Uani d . . . 1.0 . .
H H28 0.576269 0.580014 1.046347 0.026 Uiso calc U . R 1.0 . .
C C29 0.6438(3) 0.53036(19) 0.95017(18) 0.0236(7) Uani d . . . 1.0 . .
H H29 0.623153 0.471908 0.947913 0.028 Uiso calc U . R 1.0 . .
C C30 0.7037(3) 0.55161(18) 0.89594(17) 0.0210(6) Uani d . . . 1.0 . .
H H30 0.725833 0.507858 0.857511 0.025 Uiso calc U . R 1.0 . .
C C31 0.7312(2) 0.63633(18) 0.89774(16) 0.0170(6) Uani d . . . 1.0 . .
H H31 0.772989 0.650942 0.860997 0.02 Uiso calc U . R 1.0 . .
C C32 0.8597(2) 0.83808(17) 0.92954(16) 0.0160(6) Uani d . . . 1.0 . .
C C33 0.8833(2) 0.90464(19) 0.89819(18) 0.0219(6) Uani d . . . 1.0 . .
H H33 0.825307 0.933096 0.886789 0.026 Uiso calc U . R 1.0 . .
C C34 0.9912(3) 0.9290(2) 0.8838(2) 0.0289(7) Uani d . . . 1.0 . .
H H34 1.006749 0.973518 0.861461 0.035 Uiso calc U . R 1.0 . .
C C35 1.0765(3) 0.8892(2) 0.9016(2) 0.0298(8) Uani d . . . 1.0 . .
H H35 1.150668 0.906969 0.892178 0.036 Uiso calc U . R 1.0 . .
C C36 1.0543(3) 0.8238(2) 0.9332(2) 0.0306(8) Uani d . . . 1.0 . .
H H36 1.113261 0.796379 0.945104 0.037 Uiso calc U . R 1.0 . .
C C37 0.9463(2) 0.7979(2) 0.94747(18) 0.0235(7) Uani d . . . 1.0 . .
H H37 0.931221 0.753045 0.969407 0.028 Uiso calc U . R 1.0 . .
F F1 0.1179(2) 1.10087(13) 0.61166(17) 0.0714(9) Uani d . . . 1.0 . .
F F2 0.2773(2) 1.06563(14) 0.62540(14) 0.0622(8) Uani d . . . 1.0 . .
F F3 0.2111(2) 1.07441(12) 0.51936(12) 0.0493(6) Uani d . . . 1.0 . .
F F7 -0.10402(18) 0.38334(13) 0.17046(13) 0.0528(7) Uani d . . . 1.0 . .
F F8 -0.02173(18) 0.38126(12) 0.27617(13) 0.0417(5) Uani d . . . 1.0 . .
F F9 0.07571(16) 0.42619(12) 0.20121(11) 0.0334(5) Uani d . . . 1.0 . .
F F16 0.21785(18) 0.99526(12) 0.23334(12) 0.0386(5) Uani d . . . 1.0 . .
F F17 0.05935(18) 0.94597(14) 0.26407(12) 0.0437(6) Uani d . . . 1.0 . .
F F18 0.10061(17) 0.88815(13) 0.15317(11) 0.0365(5) Uani d . . . 1.0 . .
C C38 0.1105(2) 0.80862(17) 0.47136(15) 0.0143(6) Uani d . . . 1.0 . .
C C39 0.0285(2) 0.78470(18) 0.51367(16) 0.0173(6) Uani d . . . 1.0 . .
H H39 -0.005825 0.725718 0.500855 0.021 Uiso calc U . R 1.0 . .
C C40 -0.0044(2) 0.84355(19) 0.57332(17) 0.0210(6) Uani d . . . 1.0 . .
C C41 0.0448(3) 0.93041(19) 0.59429(17) 0.0221(6) Uani d . . . 1.0 . .
H H41 0.022664 0.971135 0.635267 0.027 Uiso calc U . R 1.0 . .
C C42 0.1265(3) 0.95597(18) 0.55417(16) 0.0195(6) Uani d . . . 1.0 . .
C C43 0.1594(2) 0.89622(18) 0.49423(16) 0.0173(6) Uani d . . . 1.0 . .
H H43 0.216707 0.915501 0.468115 0.021 Uiso calc U . R 1.0 . .
C C44 0.1828(3) 1.0487(2) 0.57738(19) 0.0279(7) Uani d . . . 1.0 . .
C C46 0.0410(2) 0.66162(17) 0.35318(15) 0.0133(5) Uani d . . . 1.0 . .
C C47 -0.0657(2) 0.68131(17) 0.34034(15) 0.0152(6) Uani d . . . 1.0 . .
H H47 -0.076581 0.737642 0.365084 0.018 Uiso calc U . R 1.0 . .
C C48 -0.1558(2) 0.62124(17) 0.29271(16) 0.0160(6) Uani d . . . 1.0 . .
C C49 -0.1430(2) 0.53813(18) 0.25539(16) 0.0176(6) Uani d . . . 1.0 . .
H H49 -0.204869 0.496519 0.223358 0.021 Uiso calc U . R 1.0 . .
C C50 -0.0379(2) 0.51757(17) 0.26609(16) 0.0157(6) Uani d . . . 1.0 . .
C C51 0.0519(2) 0.57808(17) 0.31389(15) 0.0152(6) Uani d . . . 1.0 . .
H H51 0.123107 0.562243 0.320134 0.018 Uiso calc U . R 1.0 . .
C C52 -0.0223(3) 0.42825(19) 0.22816(18) 0.0222(7) Uani d . . . 1.0 . .
C C54 0.2070(2) 0.77297(17) 0.34153(15) 0.0145(6) Uani d . . . 1.0 . .
C C55 0.1608(2) 0.83330(18) 0.31466(16) 0.0176(6) Uani d . . . 1.0 . .
H H55 0.100158 0.855354 0.337071 0.021 Uiso calc U . R 1.0 . .
C C56 0.2002(3) 0.86167(19) 0.25689(17) 0.0195(6) Uani d . . . 1.0 . .
C C57 0.2906(2) 0.83292(18) 0.22326(16) 0.0184(6) Uani d . . . 1.0 . .
H H57 0.319775 0.853968 0.185037 0.022 Uiso calc U . R 1.0 . .
C C58 0.3363(2) 0.77258(18) 0.24759(16) 0.0164(6) Uani d . . . 1.0 . .
C C59 0.2943(2) 0.74253(17) 0.30446(15) 0.0155(6) Uani d . . . 1.0 . .
H H59 0.326332 0.69976 0.318534 0.019 Uiso calc U . R 1.0 . .
C C61 0.1455(3) 0.9229(2) 0.22736(19) 0.0281(7) Uani d . . . 1.0 . .
C C62 0.2345(2) 0.69265(17) 0.45039(15) 0.0149(6) Uani d . . . 1.0 . .
C C63 0.3518(2) 0.72243(18) 0.46771(15) 0.0172(6) Uani d . . . 1.0 . .
H H63 0.38545 0.766489 0.448931 0.021 Uiso calc U . R 1.0 . .
C C64 0.4207(2) 0.68944(19) 0.51159(16) 0.0204(6) Uani d . . . 1.0 . .
C C65 0.3746(3) 0.62642(19) 0.54122(16) 0.0206(6) Uani d . . . 1.0 . .
H H65 0.421491 0.603672 0.570895 0.025 Uiso calc U . R 1.0 . .
C C66 0.2587(3) 0.59723(18) 0.52665(16) 0.0192(6) Uani d . . . 1.0 . .
C C67 0.1903(2) 0.62923(17) 0.48164(15) 0.0162(6) Uani d . . . 1.0 . .
H H67 0.111145 0.60739 0.471837 0.019 Uiso calc U . R 1.0 . .
B B1 0.1502(3) 0.7347(2) 0.40423(18) 0.0147(6) Uani d . . . 1.0 . .
C C45 -0.0914(3) 0.8141(2) 0.61670(19) 0.0351(8) Uani d . . D 1.0 . .
F F4 -0.0578(8) 0.8386(11) 0.6937(5) 0.0329(7) Uani d . P D 0.268(11) A 1
F F5 -0.1696(9) 0.8698(8) 0.6154(6) 0.0329(7) Uani d . P D 0.268(11) A 1
F F6 -0.1634(12) 0.7414(9) 0.5661(6) 0.0329(7) Uani d . P D 0.268(11) A 1
F F4A -0.0455(11) 0.7632(12) 0.6584(10) 0.0329(7) Uani d . P D 0.154(6) A 2
F F5A -0.1330(14) 0.8723(8) 0.6671(9) 0.0329(7) Uani d . P D 0.154(6) A 2
F F6A -0.1803(13) 0.7525(12) 0.5795(13) 0.0329(7) Uani d . P D 0.154(6) A 2
F F4B -0.032(2) 0.849(2) 0.6911(9) 0.0329(7) Uani d . P D 0.098(4) A 3
F F5B -0.1934(13) 0.8311(17) 0.6034(13) 0.0329(7) Uani d . P D 0.098(4) A 3
F F6B -0.084(2) 0.7310(10) 0.6163(13) 0.0329(7) Uani d . P D 0.098(4) A 3
F F4C -0.0488(5) 0.8035(7) 0.6804(4) 0.0329(7) Uani d . P D 0.476(8) A 4
F F5C -0.1670(6) 0.8662(4) 0.6363(6) 0.0329(7) Uani d . P D 0.476(8) A 4
F F6C -0.1505(7) 0.7356(4) 0.5845(4) 0.0329(7) Uani d . P D 0.476(8) A 4
C C53 -0.2687(2) 0.64464(18) 0.28068(16) 0.0214(6) Uani d . . D 1.0 . .
F F10 -0.2649(7) 0.7289(4) 0.3020(9) 0.0227(6) Uani d . P D 0.300(9) B 1
F F11 -0.3428(7) 0.6099(9) 0.3179(7) 0.0227(6) Uani d . P D 0.300(9) B 1
F F12 -0.3172(8) 0.6105(8) 0.2052(4) 0.0227(6) Uani d . P D 0.300(9) B 1
F F10A -0.2870(16) 0.7064(11) 0.3426(8) 0.0227(6) Uani d . P D 0.125(6) B 2
F F11A -0.3589(11) 0.5813(8) 0.2627(13) 0.0227(6) Uani d . P D 0.125(6) B 2
F F12A -0.2750(14) 0.6795(14) 0.2227(9) 0.0227(6) Uani d . P D 0.125(6) B 2
F F10B -0.3229(11) 0.6542(13) 0.3386(7) 0.0227(6) Uani d . P D 0.130(4) B 3
F F11B -0.3382(13) 0.5972(10) 0.2164(8) 0.0227(6) Uani d . P D 0.130(4) B 3
F F12B -0.2496(11) 0.7245(8) 0.2652(11) 0.0227(6) Uani d . P D 0.130(4) B 3
F F10C -0.2773(5) 0.7205(4) 0.3272(5) 0.0227(6) Uani d . P D 0.443(9) B 4
F F11C -0.3534(4) 0.5853(5) 0.2950(6) 0.0227(6) Uani d . P D 0.443(9) B 4
F F12C -0.3009(6) 0.6393(7) 0.2088(3) 0.0227(6) Uani d . P D 0.443(9) B 4
C C60 0.4333(3) 0.7393(2) 0.21378(17) 0.0227(7) Uani d . . . 1.0 . .
F F13 0.4266(8) 0.6555(4) 0.1984(7) 0.0244(6) Uani d . P . 0.377(6) C 1
F F14 0.4561(8) 0.7588(8) 0.1505(4) 0.0244(6) Uani d . P . 0.377(6) C 1
F F15 0.5328(5) 0.7764(7) 0.2644(4) 0.0244(6) Uani d . P . 0.377(6) C 1
F F13A 0.4865(17) 0.6976(18) 0.2515(10) 0.0244(6) Uani d . P . 0.132(5) C 2
F F14A 0.3828(13) 0.6709(12) 0.1434(10) 0.0244(6) Uani d . P . 0.132(5) C 2
F F15A 0.4999(15) 0.7894(11) 0.1906(11) 0.0244(6) Uani d . P . 0.132(5) C 2
F F13B 0.3974(8) 0.6556(5) 0.1672(8) 0.0244(6) Uani d . P . 0.307(6) C 3
F F14B 0.4727(9) 0.7828(6) 0.1652(7) 0.0244(6) Uani d . P . 0.307(6) C 3
F F15B 0.5158(8) 0.7407(10) 0.2644(5) 0.0244(6) Uani d . P . 0.307(6) C 3
F F13C 0.4521(13) 0.6614(9) 0.2283(11) 0.0244(6) Uani d . P . 0.184(7) C 4
F F14C 0.4264(12) 0.7213(12) 0.1393(7) 0.0244(6) Uani d . P . 0.184(7) C 4
F F15C 0.5358(9) 0.7963(8) 0.2457(8) 0.0244(6) Uani d . P . 0.184(7) C 4
C C68 0.2063(3) 0.5296(2) 0.55796(18) 0.0293(8) Uani d . . D 1.0 . .
F F19 0.2690(6) 0.5048(6) 0.6039(5) 0.0325(7) Uani d . P D 0.360(6) D 1
F F20 0.1113(7) 0.5464(5) 0.5892(5) 0.0325(7) Uani d . P D 0.360(6) D 1
F F21 0.1556(7) 0.4527(4) 0.4974(4) 0.0325(7) Uani d . P D 0.360(6) D 1
F F19A 0.2689(9) 0.4662(5) 0.5466(6) 0.0325(7) Uani d . P D 0.251(4) D 2
F F20A 0.2309(9) 0.5666(6) 0.6389(5) 0.0325(7) Uani d . P D 0.251(4) D 2
F F21A 0.1026(7) 0.5009(7) 0.5404(6) 0.0325(7) Uani d . P D 0.251(4) D 2
F F19B 0.2535(9) 0.5414(9) 0.6316(6) 0.0325(7) Uani d . P D 0.233(5) D 3
F F20B 0.0935(8) 0.5345(9) 0.5682(7) 0.0325(7) Uani d . P D 0.233(5) D 3
F F21B 0.2030(11) 0.4498(5) 0.5159(6) 0.0325(7) Uani d . P D 0.233(5) D 3
F F19C 0.2896(12) 0.4856(10) 0.5752(11) 0.0325(7) Uani d . P D 0.162(5) D 4
F F20C 0.1596(15) 0.5610(8) 0.6189(8) 0.0325(7) Uani d . P D 0.162(5) D 4
F F21C 0.1272(13) 0.4679(9) 0.5043(10) 0.0325(7) Uani d . P D 0.162(5) D 4
C C69 0.5456(3) 0.7205(2) 0.52439(17) 0.0291(7) Uani d . . D 1.0 . .
F F22 0.5955(4) 0.6813(6) 0.4700(4) 0.0300(7) Uani d . P D 0.447(8) E 1
F F23 0.5720(5) 0.8075(4) 0.5337(6) 0.0300(7) Uani d . P D 0.447(8) E 1
F F24 0.5889(6) 0.7166(7) 0.5943(5) 0.0300(7) Uani d . P D 0.447(8) E 1
F F22A 0.5874(14) 0.7492(17) 0.4679(10) 0.0300(7) Uani d . P D 0.115(3) E 2
F F23A 0.5905(13) 0.7789(12) 0.5888(8) 0.0300(7) Uani d . P D 0.115(3) E 2
F F24A 0.6010(13) 0.6524(9) 0.5237(13) 0.0300(7) Uani d . P D 0.115(3) E 2
F F22B 0.5994(8) 0.6535(8) 0.4880(9) 0.0300(7) Uani d . P D 0.202(6) E 3
F F23B 0.5830(9) 0.7880(9) 0.5024(10) 0.0300(7) Uani d . P D 0.202(6) E 3
F F24B 0.6020(13) 0.7354(12) 0.5941(8) 0.0300(7) Uani d . P D 0.202(6) E 3
F F22C 0.5873(9) 0.7041(10) 0.4574(5) 0.0300(7) Uani d . P D 0.236(9) E 4
F F23C 0.5734(9) 0.8077(6) 0.5572(7) 0.0300(7) Uani d . P D 0.236(9) E 4
F F24C 0.6020(8) 0.6893(10) 0.5718(8) 0.0300(7) Uani d . P D 0.236(9) E 4
C C70 0.0264(3) 0.6601(2) 0.1438(2) 0.0397(9) Uani d . . . 1.0 . .
H H70A 0.020642 0.660033 0.196683 0.048 Uiso calc U P R 0.487(4) F 1
H H70B 0.08655 0.709301 0.146328 0.048 Uiso calc U P R 0.487(4) F 1
H H70D 0.094944 0.701652 0.143954 0.048 Uiso calc U P R 0.160(4) F 2
H H70C 0.032025 0.650961 0.194307 0.048 Uiso calc U P R 0.160(4) F 2
H H70F 0.073698 0.716124 0.147642 0.048 Uiso calc U P R 0.295(5) F 3
H H70E 0.008261 0.662656 0.195281 0.048 Uiso calc U P R 0.295(5) F 3
Cl Cl1 -0.1003(2) 0.6744(4) 0.1036(3) 0.0425(6) Uani d . P . 0.487(4) F 1
Cl Cl2 0.0658(4) 0.5629(2) 0.0922(2) 0.0425(6) Uani d . P . 0.487(4) F 1
Cl Cl1A -0.0930(7) 0.7063(6) 0.1320(6) 0.0425(6) Uani d . P . 0.160(4) F 2
Cl Cl2A 0.0253(8) 0.5632(6) 0.0746(5) 0.0425(6) Uani d . P . 0.160(4) F 2
Cl Cl1B -0.1002(5) 0.6429(4) 0.0811(3) 0.0425(6) Uani d . P . 0.295(5) F 3
Cl Cl2B 0.1028(5) 0.5787(4) 0.1129(3) 0.0425(6) Uani d . P . 0.295(5) F 3
Cl Cl3 0.5636(5) 1.0339(4) 0.5838(4) 0.0838(16) Uani d . P D 0.5 G -1
Cl Cl4 0.4571(7) 0.9819(6) 0.4258(4) 0.153(4) Uani d . P D 0.5 G -1
C C71 0.4965(9) 0.9592(6) 0.5018(6) 0.077(3) Uani d . P D 0.5 G -1
H H71B 0.545891 0.916966 0.487177 0.093 Uiso calc U P R 0.5 G -1
H H71A 0.427821 0.928576 0.514647 0.093 Uiso calc U P R 0.5 G -1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20 Sb1 C2 . . 97.01(10) ?
C20 Sb1 C1 . . 83.26(10) ?
C2 Sb1 C1 . . 80.89(10) ?
C20 Sb1 Br1 . . 91.69(7) ?
C2 Sb1 Br1 . . 90.94(7) ?
C1 Sb1 Br1 . . 169.76(6) ?
C1 P1 C14 . . 116.72(13) ?
C1 P1 C3 . . 103.48(13) ?
C14 P1 C3 . . 114.85(13) ?
C1 P1 C8 . . 107.51(13) ?
C14 P1 C8 . . 105.79(13) ?
C3 P1 C8 . . 108.09(13) ?
C1 P2 C21 . . 106.68(13) ?
C1 P2 C32 . . 112.29(13) ?
C21 P2 C32 . . 110.35(13) ?
C1 P2 C26 . . 111.92(13) ?
C21 P2 C26 . . 105.90(13) ?
C32 P2 C26 . . 109.47(13) ?
P1 C1 P2 . . 120.67(15) ?
P1 C1 Sb1 . . 98.24(12) ?
P2 C1 Sb1 . . 107.26(12) ?
P1 C1 H1 . . 109.9 ?
P2 C1 H1 . . 109.9 ?
Sb1 C1 H1 . . 109.9 ?
C7 C2 C3 . . 118.4(2) ?
C7 C2 Sb1 . . 123.4(2) ?
C3 C2 Sb1 . . 118.23(19) ?
C4 C3 C2 . . 121.2(3) ?
C4 C3 P1 . . 124.8(2) ?
C2 C3 P1 . . 114.03(19) ?
C5 C4 C3 . . 119.0(3) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C6 C5 C4 . . 120.3(3) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C7 . . 120.7(3) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C2 C7 C6 . . 120.4(3) ?
C2 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C9 C8 C13 . . 120.0(3) ?
C9 C8 P1 . . 120.7(2) ?
C13 C8 P1 . . 119.1(2) ?
C8 C9 C10 . . 119.5(3) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C11 C10 C9 . . 120.3(3) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 120.4(3) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C13 . . 120.2(3) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C12 C13 C8 . . 119.6(3) ?
C12 C13 H13 . . 120.2 ?
C8 C13 H13 . . 120.2 ?
C19 C14 C15 . . 120.1(3) ?
C19 C14 P1 . . 119.7(2) ?
C15 C14 P1 . . 120.0(2) ?
C16 C15 C14 . . 119.9(3) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C17 . . 119.3(3) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C18 C17 C16 . . 121.0(3) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C17 C18 C19 . . 120.0(3) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C18 C19 C14 . . 119.6(3) ?
C18 C19 H19 . . 120.2 ?
C14 C19 H19 . . 120.2 ?
C25 C20 C21 . . 117.4(2) ?
C25 C20 Sb1 . . 122.5(2) ?
C21 C20 Sb1 . . 119.99(19) ?
C22 C21 C20 . . 121.6(3) ?
C22 C21 P2 . . 118.4(2) ?
C20 C21 P2 . . 119.5(2) ?
C23 C22 C21 . . 119.5(3) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C24 C23 C22 . . 119.5(3) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C23 C24 C25 . . 120.7(3) ?
C23 C24 H24 . . 119.6 ?
C25 C24 H24 . . 119.6 ?
C24 C25 C20 . . 121.2(3) ?
C24 C25 H25 . . 119.4 ?
C20 C25 H25 . . 119.4 ?
C31 C26 C27 . . 120.3(3) ?
C31 C26 P2 . . 120.3(2) ?
C27 C26 P2 . . 119.3(2) ?
C28 C27 C26 . . 119.2(3) ?
C28 C27 H27 . . 120.4 ?
C26 C27 H27 . . 120.4 ?
C27 C28 C29 . . 120.3(3) ?
C27 C28 H28 . . 119.8 ?
C29 C28 H28 . . 119.8 ?
C30 C29 C28 . . 120.1(3) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C31 C30 C29 . . 120.1(3) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C30 C31 C26 . . 119.8(3) ?
C30 C31 H31 . . 120.1 ?
C26 C31 H31 . . 120.1 ?
C33 C32 C37 . . 119.5(3) ?
C33 C32 P2 . . 119.6(2) ?
C37 C32 P2 . . 120.9(2) ?
C34 C33 C32 . . 119.9(3) ?
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
C35 C34 C33 . . 120.4(3) ?
C35 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
C34 C35 C36 . . 120.2(3) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C37 . . 120.2(3) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
C36 C37 C32 . . 119.8(3) ?
C36 C37 H37 . . 120.1 ?
C32 C37 H37 . . 120.1 ?
C43 C38 C39 . . 115.8(3) ?
C43 C38 B1 . . 124.1(2) ?
C39 C38 B1 . . 119.9(2) ?
C40 C39 C38 . . 122.6(3) ?
C40 C39 H39 . . 118.7 ?
C38 C39 H39 . . 118.7 ?
C39 C40 C41 . . 120.4(3) ?
C39 C40 C45 . . 120.2(3) ?
C41 C40 C45 . . 119.4(3) ?
C42 C41 C40 . . 118.5(3) ?
C42 C41 H41 . . 120.8 ?
C40 C41 H41 . . 120.8 ?
C41 C42 C43 . . 120.8(3) ?
C41 C42 C44 . . 119.2(3) ?
C43 C42 C44 . . 120.0(3) ?
C42 C43 C38 . . 121.9(3) ?
C42 C43 H43 . . 119.0 ?
C38 C43 H43 . . 119.0 ?
F2 C44 F3 . . 105.8(3) ?
F2 C44 F1 . . 106.5(3) ?
F3 C44 F1 . . 106.0(3) ?
F2 C44 C42 . . 112.0(3) ?
F3 C44 C42 . . 113.3(3) ?
F1 C44 C42 . . 112.6(3) ?
C51 C46 C47 . . 116.0(2) ?
C51 C46 B1 . . 121.6(2) ?
C47 C46 B1 . . 122.1(2) ?
C48 C47 C46 . . 122.1(3) ?
C48 C47 H47 . . 118.9 ?
C46 C47 H47 . . 118.9 ?
C47 C48 C49 . . 120.6(3) ?
C47 C48 C53 . . 120.6(2) ?
C49 C48 C53 . . 118.9(2) ?
C50 C49 C48 . . 118.4(3) ?
C50 C49 H49 . . 120.8 ?
C48 C49 H49 . . 120.8 ?
C49 C50 C51 . . 120.7(3) ?
C49 C50 C52 . . 119.5(2) ?
C51 C50 C52 . . 119.7(3) ?
C50 C51 C46 . . 122.2(3) ?
C50 C51 H51 . . 118.9 ?
C46 C51 H51 . . 118.9 ?
F9 C52 F7 . . 107.3(3) ?
F9 C52 F8 . . 105.0(2) ?
F7 C52 F8 . . 105.2(3) ?
F9 C52 C50 . . 112.9(2) ?
F7 C52 C50 . . 113.3(2) ?
F8 C52 C50 . . 112.5(3) ?
C59 C54 C55 . . 115.0(2) ?
C59 C54 B1 . . 123.8(2) ?
C55 C54 B1 . . 120.8(2) ?
C56 C55 C54 . . 122.6(3) ?
C56 C55 H55 . . 118.7 ?
C54 C55 H55 . . 118.7 ?
C55 C56 C57 . . 121.0(3) ?
C55 C56 C61 . . 121.1(3) ?
C57 C56 C61 . . 117.9(3) ?
C58 C57 C56 . . 117.5(3) ?
C58 C57 H57 . . 121.2 ?
C56 C57 H57 . . 121.2 ?
C57 C58 C59 . . 121.2(3) ?
C57 C58 C60 . . 120.1(3) ?
C59 C58 C60 . . 118.7(3) ?
C58 C59 C54 . . 122.5(3) ?
C58 C59 H59 . . 118.7 ?
C54 C59 H59 . . 118.7 ?
F16 C61 F17 . . 107.1(3) ?
F16 C61 F18 . . 106.6(2) ?
F17 C61 F18 . . 105.4(3) ?
F16 C61 C56 . . 112.7(3) ?
F17 C61 C56 . . 112.4(3) ?
F18 C61 C56 . . 112.1(3) ?
C67 C62 C63 . . 115.9(3) ?
C67 C62 B1 . . 120.5(2) ?
C63 C62 B1 . . 123.3(2) ?
C64 C63 C62 . . 122.1(3) ?
C64 C63 H63 . . 118.9 ?
C62 C63 H63 . . 118.9 ?
C65 C64 C63 . . 120.6(3) ?
C65 C64 C69 . . 119.9(3) ?
C63 C64 C69 . . 119.5(3) ?
C64 C65 C66 . . 118.6(3) ?
C64 C65 H65 . . 120.7 ?
C66 C65 H65 . . 120.7 ?
C65 C66 C67 . . 120.7(3) ?
C65 C66 C68 . . 119.9(3) ?
C67 C66 C68 . . 119.4(3) ?
C66 C67 C62 . . 122.1(3) ?
C66 C67 H67 . . 119.0 ?
C62 C67 H67 . . 119.0 ?
C54 B1 C62 . . 114.3(2) ?
C54 B1 C38 . . 112.7(2) ?
C62 B1 C38 . . 104.5(2) ?
C54 B1 C46 . . 103.6(2) ?
C62 B1 C46 . . 110.9(2) ?
C38 B1 C46 . . 111.0(2) ?
F6C C45 F4C . . 97.6(6) ?
F5A C45 F6A . . 105.2(9) ?
F6C C45 F5C . . 106.7(6) ?
F4C C45 F5C . . 106.0(4) ?
F4 C45 F6 . . 132.2(9) ?
F5B C45 F6B . . 118.0(14) ?
F5B C45 F4B . . 118.2(17) ?
F6B C45 F4B . . 91.3(18) ?
F4 C45 F5 . . 98.9(8) ?
F6 C45 F5 . . 94.6(10) ?
F5A C45 F4A . . 106.0(9) ?
F6A C45 F4A . . 94.5(13) ?
F12C C53 F10C . . 110.3(4) ?
F10 C53 F11 . . 108.2(5) ?
F10B C53 F11B . . 110.2(9) ?
F11A C53 F10A . . 106.4(11) ?
F11A C53 F12A . . 104.9(9) ?
F10A C53 F12A . . 104.9(9) ?
F10 C53 F12 . . 108.1(5) ?
F11 C53 F12 . . 104.1(4) ?
F12C C53 F11C . . 103.7(3) ?
F10C C53 F11C . . 104.8(3) ?
F10B C53 F12B . . 107.7(9) ?
F11B C53 F12B . . 98.6(9) ?
F15A C60 F13A . . 112.6(11) ?
F13 C60 F14 . . 107.2(4) ?
F15B C60 F13B . . 107.8(5) ?
F15B C60 F14B . . 110.2(5) ?
F13B C60 F14B . . 103.9(5) ?
F13 C60 F15 . . 104.8(4) ?
F14 C60 F15 . . 103.3(4) ?
F14C C60 F15C . . 106.9(7) ?
F14C C60 F13C . . 104.7(7) ?
F15C C60 F13C . . 102.9(7) ?
F15A C60 F14A . . 102.6(10) ?
F13A C60 F14A . . 101.6(11) ?
F20C C68 F21C . . 109.0(10) ?
F19 C68 F20 . . 108.4(5) ?
F21A C68 F19A . . 113.1(7) ?
F21B C68 F19B . . 109.4(6) ?
F20C C68 F19C . . 110.2(9) ?
F21C C68 F19C . . 104.6(9) ?
F21B C68 F20B . . 105.6(7) ?
F19B C68 F20B . . 100.5(6) ?
F21A C68 F20A . . 108.3(6) ?
F19A C68 F20A . . 100.6(6) ?
F19 C68 F21 . . 104.9(5) ?
F20 C68 F21 . . 98.4(5) ?
F23B C69 F24B . . 106.6(8) ?
F24C C69 F22C . . 109.9(6) ?
F24C C69 F23C . . 104.7(6) ?
F22C C69 F23C . . 105.5(6) ?
F23A C69 F22A . . 106.4(11) ?
F22 C69 F24 . . 112.6(5) ?
F22 C69 F23 . . 107.9(4) ?
F24 C69 F23 . . 102.6(4) ?
F23A C69 F24A . . 103.5(10) ?
F22A C69 F24A . . 102.7(12) ?
F23B C69 F22B . . 107.7(7) ?
F24B C69 F22B . . 95.1(10) ?
Cl2B C70 Cl1B . . 111.9(3) ?
Cl2A C70 Cl1A . . 114.9(4) ?
Cl1 C70 Cl2 . . 113.2(2) ?
Cl1 C70 H70A . . 108.9 ?
Cl2 C70 H70A . . 108.9 ?
Cl1 C70 H70B . . 108.9 ?
Cl2 C70 H70B . . 108.9 ?
H70A C70 H70B . . 107.8 ?
Cl2A C70 H70D . . 108.5 ?
Cl1A C70 H70D . . 108.5 ?
Cl2A C70 H70C . . 108.5 ?
Cl1A C70 H70C . . 108.5 ?
H70D C70 H70C . . 107.5 ?
Cl2B C70 H70F . . 109.2 ?
Cl1B C70 H70F . . 109.2 ?
Cl2B C70 H70E . . 109.2 ?
Cl1B C70 H70E . . 109.2 ?
H70F C70 H70E . . 107.9 ?
Cl4 C71 Cl3 . . 123.4(8) ?
Cl4 C71 H71B . . 106.5 ?
Cl3 C71 H71B . . 106.5 ?
Cl4 C71 H71A . . 106.5 ?
Cl3 C71 H71A . . 106.5 ?
H71B C71 H71A . . 106.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C20 . 2.180(3) ?
Sb1 C2 . 2.192(3) ?
Sb1 C1 . 2.426(3) ?
Sb1 Br1 . 2.8045(4) ?
P1 C1 . 1.761(3) ?
P1 C14 . 1.797(3) ?
P1 C3 . 1.800(3) ?
P1 C8 . 1.804(3) ?
P2 C1 . 1.773(3) ?
P2 C21 . 1.789(3) ?
P2 C32 . 1.795(3) ?
P2 C26 . 1.801(3) ?
C1 H1 . 1.0 ?
C2 C7 . 1.390(4) ?
C2 C3 . 1.406(4) ?
C3 C4 . 1.400(4) ?
C4 C5 . 1.387(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.380(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.392(4) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.389(4) ?
C8 C13 . 1.394(4) ?
C9 C10 . 1.392(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.374(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.377(5) ?
C11 H11 . 0.95 ?
C12 C13 . 1.386(4) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.391(4) ?
C14 C15 . 1.395(4) ?
C15 C16 . 1.388(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.389(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.378(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.387(4) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.392(4) ?
C20 C21 . 1.400(4) ?
C21 C22 . 1.399(4) ?
C22 C23 . 1.384(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.383(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.387(4) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C31 . 1.397(4) ?
C26 C27 . 1.399(4) ?
C27 C28 . 1.387(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.394(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.388(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.382(4) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.396(4) ?
C32 C37 . 1.397(4) ?
C33 C34 . 1.380(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.380(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.380(5) ?
C35 H35 . 0.95 ?
C36 C37 . 1.387(4) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
F1 C44 . 1.328(4) ?
F2 C44 . 1.321(4) ?
F3 C44 . 1.323(4) ?
F7 C52 . 1.334(3) ?
F8 C52 . 1.346(4) ?
F9 C52 . 1.333(3) ?
F16 C61 . 1.338(4) ?
F17 C61 . 1.346(4) ?
F18 C61 . 1.348(4) ?
C38 C43 . 1.400(4) ?
C38 C39 . 1.401(4) ?
C38 B1 . 1.641(4) ?
C39 C40 . 1.383(4) ?
C39 H39 . 0.95 ?
C40 C41 . 1.392(4) ?
C40 C45 . 1.491(4) ?
C41 C42 . 1.380(4) ?
C41 H41 . 0.95 ?
C42 C43 . 1.394(4) ?
C42 C44 . 1.496(4) ?
C43 H43 . 0.95 ?
C46 C51 . 1.399(4) ?
C46 C47 . 1.402(4) ?
C46 B1 . 1.642(4) ?
C47 C48 . 1.386(4) ?
C47 H47 . 0.95 ?
C48 C49 . 1.392(4) ?
C48 C53 . 1.499(4) ?
C49 C50 . 1.385(4) ?
C49 H49 . 0.95 ?
C50 C51 . 1.388(4) ?
C50 C52 . 1.495(4) ?
C51 H51 . 0.95 ?
C54 C59 . 1.399(4) ?
C54 C55 . 1.411(4) ?
C54 B1 . 1.635(4) ?
C55 C56 . 1.385(4) ?
C55 H55 . 0.95 ?
C56 C57 . 1.393(4) ?
C56 C61 . 1.501(4) ?
C57 C58 . 1.383(4) ?
C57 H57 . 0.95 ?
C58 C59 . 1.396(4) ?
C58 C60 . 1.493(4) ?
C59 H59 . 0.95 ?
C62 C67 . 1.403(4) ?
C62 C63 . 1.403(4) ?
C62 B1 . 1.640(4) ?
C63 C64 . 1.394(4) ?
C63 H63 . 0.95 ?
C64 C65 . 1.384(4) ?
C64 C69 . 1.493(4) ?
C65 C66 . 1.385(4) ?
C65 H65 . 0.95 ?
C66 C67 . 1.394(4) ?
C66 C68 . 1.492(4) ?
C67 H67 . 0.95 ?
C45 F6C . 1.316(7) ?
C45 F4C . 1.317(6) ?
C45 F5B . 1.330(13) ?
C45 F5A . 1.332(11) ?
C45 F6A . 1.334(12) ?
C45 F5C . 1.361(7) ?
C45 F4 . 1.367(9) ?
C45 F6 . 1.394(11) ?
C45 F6B . 1.395(13) ?
C45 F4B . 1.404(14) ?
C45 F5 . 1.431(10) ?
C45 F4A . 1.443(11) ?
C53 F10B . 1.295(10) ?
C53 F12C . 1.327(6) ?
C53 F10C . 1.328(6) ?
C53 F10 . 1.329(7) ?
C53 F11A . 1.330(11) ?
C53 F11 . 1.341(7) ?
C53 F11B . 1.342(11) ?
C53 F10A . 1.360(12) ?
C53 F12A . 1.365(11) ?
C53 F12 . 1.379(8) ?
C53 F11C . 1.406(6) ?
C53 F12B . 1.425(10) ?
C60 F15A . 1.259(17) ?
C60 F15B . 1.299(8) ?
C60 F13A . 1.315(16) ?
C60 F14C . 1.316(11) ?
C60 F13 . 1.322(6) ?
C60 F14 . 1.346(9) ?
C60 F13B . 1.377(8) ?
C60 F14B . 1.382(12) ?
C60 F15 . 1.389(7) ?
C60 F15C . 1.395(13) ?
C60 F13C . 1.443(13) ?
C60 F14A . 1.458(16) ?
C68 F21A . 1.248(8) ?
C68 F19 . 1.289(6) ?
C68 F21B . 1.317(8) ?
C68 F20C . 1.319(10) ?
C68 F21C . 1.366(12) ?
C68 F20 . 1.370(8) ?
C68 F19A . 1.373(8) ?
C68 F19B . 1.376(9) ?
C68 F19C . 1.405(11) ?
C68 F20B . 1.412(10) ?
C68 F20A . 1.426(8) ?
C68 F21 . 1.430(7) ?
C69 F22 . 1.290(6) ?
C69 F23A . 1.301(11) ?
C69 F23B . 1.330(9) ?
C69 F24C . 1.335(9) ?
C69 F24B . 1.340(11) ?
C69 F22C . 1.354(9) ?
C69 F23C . 1.366(10) ?
C69 F22A . 1.377(11) ?
C69 F24 . 1.377(7) ?
C69 F23 . 1.384(6) ?
C69 F24A . 1.403(11) ?
C69 F22B . 1.413(10) ?
C70 Cl1 . 1.728(4) ?
C70 Cl2A . 1.737(9) ?
C70 Cl2B . 1.750(7) ?
C70 Cl1B . 1.768(7) ?
C70 Cl1A . 1.771(8) ?
C70 Cl2 . 1.783(5) ?
C70 H70A . 0.99 ?
C70 H70B . 0.99 ?
C70 H70D . 0.99 ?
C70 H70C . 0.99 ?
C70 H70F . 0.99 ?
C70 H70E . 0.99 ?
Cl3 C71 . 1.688(9) ?
Cl4 C71 . 1.613(11) ?
C71 H71B . 0.99 ?
C71 H71A . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 P1 C1 P2 . . . . -60.4(2) ?
C3 P1 C1 P2 . . . . 66.80(19) ?
C8 P1 C1 P2 . . . . -178.97(16) ?
C14 P1 C1 Sb1 . . . . -176.15(11) ?
C3 P1 C1 Sb1 . . . . -48.95(13) ?
C8 P1 C1 Sb1 . . . . 65.28(14) ?
C21 P2 C1 P1 . . . . -128.44(17) ?
C32 P2 C1 P1 . . . . 110.55(18) ?
C26 P2 C1 P1 . . . . -13.0(2) ?
C21 P2 C1 Sb1 . . . . -17.42(15) ?
C32 P2 C1 Sb1 . . . . -138.43(12) ?
C26 P2 C1 Sb1 . . . . 97.97(14) ?
C7 C2 C3 C4 . . . . -3.7(4) ?
Sb1 C2 C3 C4 . . . . 175.6(2) ?
C7 C2 C3 P1 . . . . 174.2(2) ?
Sb1 C2 C3 P1 . . . . -6.5(3) ?
C1 P1 C3 C4 . . . . -141.2(2) ?
C14 P1 C3 C4 . . . . -12.8(3) ?
C8 P1 C3 C4 . . . . 105.0(2) ?
C1 P1 C3 C2 . . . . 41.0(2) ?
C14 P1 C3 C2 . . . . 169.35(19) ?
C8 P1 C3 C2 . . . . -72.8(2) ?
C2 C3 C4 C5 . . . . 2.7(4) ?
P1 C3 C4 C5 . . . . -175.0(2) ?
C3 C4 C5 C6 . . . . 0.5(4) ?
C4 C5 C6 C7 . . . . -2.5(4) ?
C3 C2 C7 C6 . . . . 1.7(4) ?
Sb1 C2 C7 C6 . . . . -177.6(2) ?
C5 C6 C7 C2 . . . . 1.4(4) ?
C1 P1 C8 C9 . . . . -129.7(2) ?
C14 P1 C8 C9 . . . . 104.9(3) ?
C3 P1 C8 C9 . . . . -18.6(3) ?
C1 P1 C8 C13 . . . . 56.6(3) ?
C14 P1 C8 C13 . . . . -68.8(3) ?
C3 P1 C8 C13 . . . . 167.7(2) ?
C13 C8 C9 C10 . . . . -0.3(5) ?
P1 C8 C9 C10 . . . . -173.9(3) ?
C8 C9 C10 C11 . . . . 0.4(5) ?
C9 C10 C11 C12 . . . . -0.6(5) ?
C10 C11 C12 C13 . . . . 0.6(5) ?
C11 C12 C13 C8 . . . . -0.5(5) ?
C9 C8 C13 C12 . . . . 0.3(4) ?
P1 C8 C13 C12 . . . . 174.1(2) ?
C1 P1 C14 C19 . . . . -16.2(3) ?
C3 P1 C14 C19 . . . . -137.6(2) ?
C8 P1 C14 C19 . . . . 103.3(2) ?
C1 P1 C14 C15 . . . . 167.6(2) ?
C3 P1 C14 C15 . . . . 46.2(3) ?
C8 P1 C14 C15 . . . . -72.9(3) ?
C19 C14 C15 C16 . . . . 4.4(4) ?
P1 C14 C15 C16 . . . . -179.4(2) ?
C14 C15 C16 C17 . . . . -2.0(5) ?
C15 C16 C17 C18 . . . . -1.4(5) ?
C16 C17 C18 C19 . . . . 2.4(5) ?
C17 C18 C19 C14 . . . . 0.0(4) ?
C15 C14 C19 C18 . . . . -3.4(4) ?
P1 C14 C19 C18 . . . . -179.6(2) ?
C25 C20 C21 C22 . . . . 1.1(4) ?
Sb1 C20 C21 C22 . . . . 177.7(2) ?
C25 C20 C21 P2 . . . . 172.7(2) ?
Sb1 C20 C21 P2 . . . . -10.7(3) ?
C1 P2 C21 C22 . . . . -168.7(2) ?
C32 P2 C21 C22 . . . . -46.5(3) ?
C26 P2 C21 C22 . . . . 71.9(2) ?
C1 P2 C21 C20 . . . . 19.4(3) ?
C32 P2 C21 C20 . . . . 141.6(2) ?
C26 P2 C21 C20 . . . . -100.0(2) ?
C20 C21 C22 C23 . . . . -0.1(4) ?
P2 C21 C22 C23 . . . . -171.8(2) ?
C21 C22 C23 C24 . . . . 0.2(5) ?
C22 C23 C24 C25 . . . . -1.3(5) ?
C23 C24 C25 C20 . . . . 2.3(5) ?
C21 C20 C25 C24 . . . . -2.1(4) ?
Sb1 C20 C25 C24 . . . . -178.7(2) ?
C1 P2 C26 C31 . . . . 81.8(3) ?
C21 P2 C26 C31 . . . . -162.3(2) ?
C32 P2 C26 C31 . . . . -43.3(3) ?
C1 P2 C26 C27 . . . . -94.5(2) ?
C21 P2 C26 C27 . . . . 21.4(3) ?
C32 P2 C26 C27 . . . . 140.3(2) ?
C31 C26 C27 C28 . . . . -1.1(4) ?
P2 C26 C27 C28 . . . . 175.2(2) ?
C26 C27 C28 C29 . . . . -1.5(4) ?
C27 C28 C29 C30 . . . . 3.0(5) ?
C28 C29 C30 C31 . . . . -1.8(5) ?
C29 C30 C31 C26 . . . . -0.8(4) ?
C27 C26 C31 C30 . . . . 2.3(4) ?
P2 C26 C31 C30 . . . . -174.0(2) ?
C1 P2 C32 C33 . . . . 32.2(3) ?
C21 P2 C32 C33 . . . . -86.6(3) ?
C26 P2 C32 C33 . . . . 157.2(2) ?
C1 P2 C32 C37 . . . . -151.4(2) ?
C21 P2 C32 C37 . . . . 89.7(3) ?
C26 P2 C32 C37 . . . . -26.4(3) ?
C37 C32 C33 C34 . . . . 1.3(5) ?
P2 C32 C33 C34 . . . . 177.7(3) ?
C32 C33 C34 C35 . . . . -1.3(5) ?
C33 C34 C35 C36 . . . . 0.9(5) ?
C34 C35 C36 C37 . . . . -0.3(5) ?
C35 C36 C37 C32 . . . . 0.3(5) ?
C33 C32 C37 C36 . . . . -0.8(5) ?
P2 C32 C37 C36 . . . . -177.2(3) ?
C43 C38 C39 C40 . . . . 1.3(4) ?
B1 C38 C39 C40 . . . . 176.8(3) ?
C38 C39 C40 C41 . . . . -0.7(5) ?
C38 C39 C40 C45 . . . . -179.5(3) ?
C39 C40 C41 C42 . . . . 0.1(5) ?
C45 C40 C41 C42 . . . . 178.9(3) ?
C40 C41 C42 C43 . . . . -0.2(4) ?
C40 C41 C42 C44 . . . . -178.2(3) ?
C41 C42 C43 C38 . . . . 1.0(4) ?
C44 C42 C43 C38 . . . . 178.9(3) ?
C39 C38 C43 C42 . . . . -1.5(4) ?
B1 C38 C43 C42 . . . . -176.7(3) ?
C41 C42 C44 F2 . . . . 93.2(4) ?
C43 C42 C44 F2 . . . . -84.7(4) ?
C41 C42 C44 F3 . . . . -147.1(3) ?
C43 C42 C44 F3 . . . . 34.9(4) ?
C41 C42 C44 F1 . . . . -26.8(4) ?
C43 C42 C44 F1 . . . . 155.2(3) ?
C51 C46 C47 C48 . . . . 1.2(4) ?
B1 C46 C47 C48 . . . . 175.1(3) ?
C46 C47 C48 C49 . . . . -0.1(4) ?
C46 C47 C48 C53 . . . . 179.7(3) ?
C47 C48 C49 C50 . . . . -1.0(4) ?
C53 C48 C49 C50 . . . . 179.1(3) ?
C48 C49 C50 C51 . . . . 1.1(4) ?
C48 C49 C50 C52 . . . . 178.6(3) ?
C49 C50 C51 C46 . . . . 0.1(4) ?
C52 C50 C51 C46 . . . . -177.5(3) ?
C47 C46 C51 C50 . . . . -1.2(4) ?
B1 C46 C51 C50 . . . . -175.1(3) ?
C49 C50 C52 F9 . . . . 140.2(3) ?
C51 C50 C52 F9 . . . . -42.2(4) ?
C49 C50 C52 F7 . . . . 17.9(4) ?
C51 C50 C52 F7 . . . . -164.5(3) ?
C49 C50 C52 F8 . . . . -101.2(3) ?
C51 C50 C52 F8 . . . . 76.4(3) ?
C59 C54 C55 C56 . . . . -1.2(4) ?
B1 C54 C55 C56 . . . . -174.3(3) ?
C54 C55 C56 C57 . . . . -1.5(5) ?
C54 C55 C56 C61 . . . . 177.2(3) ?
C55 C56 C57 C58 . . . . 2.5(4) ?
C61 C56 C57 C58 . . . . -176.2(3) ?
C56 C57 C58 C59 . . . . -0.8(4) ?
C56 C57 C58 C60 . . . . -180.0(3) ?
C57 C58 C59 C54 . . . . -2.0(4) ?
C60 C58 C59 C54 . . . . 177.2(3) ?
C55 C54 C59 C58 . . . . 2.9(4) ?
B1 C54 C59 C58 . . . . 175.8(3) ?
C55 C56 C61 F16 . . . . 122.4(3) ?
C57 C56 C61 F16 . . . . -58.9(4) ?
C55 C56 C61 F17 . . . . 1.2(4) ?
C57 C56 C61 F17 . . . . 179.9(3) ?
C55 C56 C61 F18 . . . . -117.4(3) ?
C57 C56 C61 F18 . . . . 61.4(4) ?
C67 C62 C63 C64 . . . . 1.7(4) ?
B1 C62 C63 C64 . . . . 175.5(3) ?
C62 C63 C64 C65 . . . . -1.3(4) ?
C62 C63 C64 C69 . . . . 176.7(3) ?
C63 C64 C65 C66 . . . . -0.3(4) ?
C69 C64 C65 C66 . . . . -178.3(3) ?
C64 C65 C66 C67 . . . . 1.5(4) ?
C64 C65 C66 C68 . . . . -179.8(3) ?
C65 C66 C67 C62 . . . . -1.1(4) ?
C68 C66 C67 C62 . . . . -179.8(3) ?
C63 C62 C67 C66 . . . . -0.5(4) ?
B1 C62 C67 C66 . . . . -174.5(3) ?
C59 C54 B1 C62 . . . . 27.2(4) ?
C55 C54 B1 C62 . . . . -160.3(2) ?
C59 C54 B1 C38 . . . . 146.4(3) ?
C55 C54 B1 C38 . . . . -41.2(3) ?
C59 C54 B1 C46 . . . . -93.6(3) ?
C55 C54 B1 C46 . . . . 78.9(3) ?
C67 C62 B1 C54 . . . . -154.5(2) ?
C63 C62 B1 C54 . . . . 32.0(4) ?
C67 C62 B1 C38 . . . . 81.9(3) ?
C63 C62 B1 C38 . . . . -91.6(3) ?
C67 C62 B1 C46 . . . . -37.8(3) ?
C63 C62 B1 C46 . . . . 148.7(3) ?
C43 C38 B1 C54 . . . . -26.5(4) ?
C39 C38 B1 C54 . . . . 158.5(2) ?
C43 C38 B1 C62 . . . . 98.2(3) ?
C39 C38 B1 C62 . . . . -76.9(3) ?
C43 C38 B1 C46 . . . . -142.2(3) ?
C39 C38 B1 C46 . . . . 42.7(3) ?
C51 C46 B1 C54 . . . . 83.8(3) ?
C47 C46 B1 C54 . . . . -89.8(3) ?
C51 C46 B1 C62 . . . . -39.3(3) ?
C47 C46 B1 C62 . . . . 147.1(3) ?
C51 C46 B1 C38 . . . . -155.0(2) ?
C47 C46 B1 C38 . . . . 31.4(3) ?
