#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:32:40 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134104.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_7134104
loop_
_publ_author_name
'Zuber, David'
'Storcheva, Oksana'
'Lüdtke, Karsten Paul'
'Brunk, Leonidas'
'Coburger, Peter'
_publ_section_title
;
 Redox-induced dimerisations of a phosphacyclic biradicaloid.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2798
_journal_page_last               2801
_journal_paper_doi               10.1039/d4cc05656f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C52 H42 B2 Cl4 F8 P6'
_chemical_formula_weight         1168.09
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-03 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.95(3)
_cell_angle_beta                 94.55(3)
_cell_angle_gamma                105.38(3)
_cell_formula_units_Z            2
_cell_length_a                   13.612(3)
_cell_length_b                   13.639(3)
_cell_length_c                   15.969(3)
_cell_measurement_reflns_used    24136
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      1.69
_cell_volume                     2801.0(12)
_computing_cell_refinement
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_data_collection
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_data_reduction
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_publication_material
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34306
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'Genix 3D HF Mo'
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+1.4197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7029
_reflns_number_total             10258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05656f2.cif
_cod_data_source_block           PPI2-dicat-BF42-DCM-Hex_a_sq
_cod_depositor_comments
'Adding full bibliography for 7134102--7134104.cif.'
_cod_original_cell_volume        2801.0(11)
_cod_database_code               7134104
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C8 C 0.0863(2) 0.3146(2) 0.80044(18) 0.0192(6) Uani 1 1 d . . . . .
P6 P 0.15869(6) 0.31314(5) 0.55133(5) 0.01967(17) Uani 1 1 d . . . . .
Cl1 Cl 0.43419(7) 0.38154(7) 0.29158(6) 0.0467(2) Uani 1 1 d . . . . .
F1 F 0.18074(16) 0.32552(15) 0.30956(13) 0.0466(5) Uani 1 1 d . . . . .
B1 B 0.1159(3) 0.3393(3) 0.2435(3) 0.0370(9) Uani 1 1 d . . . . .
C49 C -0.2046(3) 0.1918(3) 0.9390(2) 0.0375(8) Uani 1 1 d . . . . .
H49 H -0.267963 0.148965 0.908281 0.045 Uiso 1 1 calc R U . . .
Cl2 Cl 0.48108(9) 0.60543(8) 0.31956(10) 0.0765(4) Uani 1 1 d . . . . .
B2 B 0.5406(4) 0.0729(4) 0.3158(4) 0.0602(15) Uani 1 1 d . . . . .
F2 F 0.1499(2) 0.43746(17) 0.2267(2) 0.0874(9) Uani 1 1 d . . . . .
Cl3 Cl 0.24759(13) 0.08098(9) 0.08996(9) 0.0913(5) Uani 1 1 d . . . . .
F3 F 0.0190(2) 0.3259(3) 0.2660(2) 0.1044(11) Uani 1 1 d . . . . .
Cl4 Cl 0.19228(12) 0.04809(8) 0.25676(8) 0.0866(5) Uani 1 1 d . . . . .
F4 F 0.1130(2) 0.26968(18) 0.17076(15) 0.0736(8) Uani 1 1 d . . . . .
F6 F 0.5023(2) 0.1442(2) 0.2886(2) 0.0917(10) Uani 1 1 d . . . . .
F7 F 0.4884(2) 0.0011(2) 0.3471(3) 0.1262(15) Uani 1 1 d . . . . .
F8 F 0.61792(16) 0.05237(16) 0.27184(15) 0.0552(6) Uani 1 1 d . . . . .
C41 C 0.3619(3) 0.3989(3) 1.0609(3) 0.0578(12) Uani 1 1 d . . . . .
H41 H 0.414829 0.376419 1.087472 0.069 Uiso 1 1 calc R U . . .
C9 C -0.1097(2) 0.3064(2) 0.73783(19) 0.0229(6) Uani 1 1 d . . . . .
C14 C -0.0902(2) 0.2228(2) 0.68502(19) 0.0233(7) Uani 1 1 d . . . . .
C27 C 0.2542(2) 0.2438(2) 0.54488(19) 0.0233(7) Uani 1 1 d . . . . .
F9 F 0.4388(7) -0.0081(7) 0.2423(7) 0.103(4) Uiso 0.341(6) 1 d . . P . .
C26 C 0.3085(2) 0.4967(2) 0.56633(19) 0.0270(7) Uani 1 1 d . . . . .
H26 H 0.343996 0.469967 0.606863 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1612(2) 0.4749(2) 0.46276(19) 0.0256(7) Uani 1 1 d . . . . .
H22 H 0.096226 0.434362 0.433272 0.031 Uiso 1 1 calc R U . . .
C46 C -0.0194(3) 0.3186(2) 1.0302(2) 0.0308(7) Uani 1 1 d . . . . .
H46 H 0.043562 0.362040 1.061239 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2024(2) 0.3600(2) 0.96970(19) 0.0259(7) Uani 1 1 d . . . . .
C6 C 0.2054(2) 0.6484(2) 0.7308(2) 0.0287(7) Uani 1 1 d . . . . .
H6 H 0.158701 0.677218 0.702566 0.034 Uiso 1 1 calc R U . . .
C50 C -0.1140(2) 0.2000(2) 0.9031(2) 0.0288(7) Uani 1 1 d . . . . .
H50 H -0.115183 0.162614 0.847472 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2086(3) 0.4659(2) 0.9836(2) 0.0343(8) Uani 1 1 d . . . . .
H44 H 0.156233 0.489392 0.957295 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3517(3) 0.5953(2) 0.5500(2) 0.0325(8) Uani 1 1 d . . . . .
H25 H 0.416108 0.636620 0.579919 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0449(2) 0.2703(2) 0.47955(19) 0.0273(7) Uani 1 1 d . . . . .
H16 H -0.043432 0.335931 0.510954 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2014(3) 0.1292(2) 0.8456(2) 0.0317(7) Uani 1 1 d . . . . .
H34 H 0.250265 0.186904 0.832357 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2494(2) 0.5014(2) 0.77379(19) 0.0237(7) Uani 1 1 d . . . . .
C33 C 0.1154(2) 0.1427(2) 0.88299(18) 0.0245(7) Uani 1 1 d . . . . .
C17 C -0.1354(2) 0.2080(2) 0.4313(2) 0.0305(7) Uani 1 1 d . . . . .
H17 H -0.195818 0.230370 0.430204 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2700(2) 0.1805(2) 0.6019(2) 0.0292(7) Uani 1 1 d . . . . .
H32 H 0.230831 0.173746 0.648473 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3812(3) 0.1950(2) 0.4631(2) 0.0348(8) Uani 1 1 d . . . . .
H29 H 0.418376 0.198794 0.415283 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3975(3) 0.1338(2) 0.5215(2) 0.0348(8) Uani 1 1 d . . . . .
H30 H 0.446708 0.096196 0.513716 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3432(3) 0.1270(2) 0.5906(2) 0.0359(8) Uani 1 1 d . . . . .
H31 H 0.355916 0.085668 0.630628 0.043 Uiso 1 1 calc R U . . .
C13 C -0.1701(2) 0.1451(2) 0.6350(2) 0.0301(7) Uani 1 1 d . . . . .
H13 H -0.156138 0.089553 0.598759 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1806(2) 0.5420(2) 0.72971(19) 0.0234(7) Uani 1 1 d . . . . .
C45 C -0.0211(2) 0.2630(2) 0.94825(19) 0.0235(7) Uani 1 1 d . . . . .
C10 C -0.2114(2) 0.3103(2) 0.7403(2) 0.0302(7) Uani 1 1 d . . . . .
H10 H -0.225898 0.366718 0.774967 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3101(2) 0.2507(2) 0.4751(2) 0.0302(7) Uani 1 1 d . . . . .
H28 H 0.299338 0.293547 0.435777 0.036 Uiso 1 1 calc R U . . .
C38 C 0.0449(3) 0.0582(2) 0.9031(2) 0.0304(7) Uani 1 1 d . . . . .
H38 H -0.012619 0.067442 0.930057 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3001(3) 0.6328(2) 0.4898(2) 0.0317(8) Uani 1 1 d . . . . .
H24 H 0.329531 0.700048 0.478419 0.038 Uiso 1 1 calc R U . . .
C12 C -0.2710(3) 0.1494(3) 0.6383(2) 0.0375(8) Uani 1 1 d . . . . .
H12 H -0.325980 0.096713 0.604120 0.045 Uiso 1 1 calc R U . . .
C47 C -0.1106(3) 0.3093(3) 1.0655(2) 0.0414(9) Uani 1 1 d . . . . .
H47 H -0.110062 0.346426 1.121089 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3678(3) 0.5030(3) 1.0736(3) 0.0513(10) Uani 1 1 d . . . . .
H42 H 0.424991 0.551941 1.108637 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3423(2) 0.5650(2) 0.8176(2) 0.0306(7) Uani 1 1 d . . . . .
H3 H 0.388432 0.537136 0.847501 0.037 Uiso 1 1 calc R U . . .
C11 C -0.2913(2) 0.2300(2) 0.6911(2) 0.0360(8) Uani 1 1 d . . . . .
H11 H -0.360484 0.231082 0.694207 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1428(3) -0.0524(3) 0.8460(2) 0.0433(9) Uani 1 1 d . . . . .
H36 H 0.151566 -0.119640 0.832129 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2988(3) 0.7115(2) 0.7735(2) 0.0369(9) Uani 1 1 d . . . . .
H5 H 0.316659 0.783696 0.773180 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0585(3) -0.0400(2) 0.8838(2) 0.0404(9) Uani 1 1 d . . . . .
H37 H 0.009858 -0.098156 0.896727 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2152(3) 0.0316(3) 0.8278(2) 0.0404(9) Uani 1 1 d . . . . .
H35 H 0.274141 0.022173 0.803192 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2795(3) 0.3275(3) 1.0098(2) 0.0411(9) Uani 1 1 d . . . . .
H40 H 0.275268 0.255913 1.001915 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2062(2) 0.5736(2) 0.4461(2) 0.0322(8) Uani 1 1 d . . . . .
H23 H 0.171998 0.600057 0.404563 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3663(3) 0.6709(2) 0.8167(2) 0.0381(9) Uani 1 1 d . . . . .
H4 H 0.429657 0.715523 0.845959 0.046 Uiso 1 1 calc R U . . .
C20 C 0.0411(3) 0.1425(3) 0.4346(3) 0.0491(10) Uani 1 1 d . . . . .
H20 H 0.101245 0.119676 0.435018 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2917(3) 0.5357(3) 1.0361(2) 0.0431(9) Uani 1 1 d . . . . .
H43 H 0.295809 0.607277 1.045973 0.052 Uiso 1 1 calc R U . . .
C48 C -0.2014(3) 0.2470(3) 1.0207(2) 0.0445(10) Uani 1 1 d . . . . .
H48 H -0.263265 0.241411 1.045730 0.053 Uiso 1 1 calc R U . . .
C200 C 0.2679(3) 0.1334(3) 0.2002(3) 0.0595(12) Uani 1 1 d . . . . .
H20A H 0.341277 0.147174 0.222059 0.071 Uiso 1 1 calc R U . . .
H20B H 0.250393 0.199955 0.209323 0.071 Uiso 1 1 calc R U . . .
C18 C -0.1369(3) 0.1136(3) 0.3852(2) 0.0456(10) Uani 1 1 d . . . . .
H18 H -0.198820 0.070414 0.352389 0.055 Uiso 1 1 calc R U . . .
C19 C -0.0495(3) 0.0813(3) 0.3862(3) 0.0658(14) Uani 1 1 d . . . . .
H19 H -0.051278 0.016308 0.353419 0.079 Uiso 1 1 calc R U . . .
C65 C 0.3863(3) 0.4887(3) 0.3156(3) 0.0609(12) Uani 1 1 d . . . . .
H65A H 0.328578 0.483031 0.271664 0.073 Uiso 1 1 calc R U . . .
H65B H 0.359581 0.488587 0.371491 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2129(2) 0.4371(2) 0.52302(18) 0.0207(6) Uani 1 1 d . . . . .
P5 P 0.21567(6) 0.36109(5) 0.75765(5) 0.02094(17) Uani 1 1 d . . . . .
P3 P 0.09534(6) 0.26937(5) 0.90144(5) 0.02044(17) Uani 1 1 d . . . . .
C1 C 0.1211(2) 0.3360(2) 0.65782(18) 0.0210(6) Uani 1 1 d . . . . .
P4 P 0.06206(6) 0.44930(5) 0.67464(5) 0.02112(17) Uani 1 1 d . . . . .
C15 C 0.0436(2) 0.2378(2) 0.48245(18) 0.0228(6) Uani 1 1 d . . . . .
P2 P 0.00330(6) 0.40641(5) 0.79549(5) 0.02117(17) Uani 1 1 d . . . . .
F5 F 0.5953(4) 0.1336(4) 0.3983(3) 0.114(2) Uani 0.659(6) 1 d . . P . .
P1 P 0.04210(6) 0.21773(5) 0.69631(5) 0.02052(17) Uani 1 1 d . . . . .
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'
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'
Cl Cl 0.1484 0.1585 '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
P3 C8 P1 120.03(14) . . ?
P3 C8 P2 114.58(15) . . ?
P1 C8 P2 104.16(14) . . ?
P3 C8 P5 114.50(15) . . ?
P1 C8 P5 87.18(12) . . ?
P2 C8 P5 113.27(13) . . ?
C27 P6 C21 107.57(13) . . ?
C27 P6 C15 109.23(14) . . ?
C21 P6 C15 113.05(14) . . ?
C27 P6 C1 113.34(14) . . ?
C21 P6 C1 107.68(13) . . ?
C15 P6 C1 106.08(14) . . ?
F3 B1 F4 109.5(3) . . ?
F3 B1 F2 108.2(3) . . ?
F4 B1 F2 108.6(3) . . ?
F3 B1 F1 110.0(3) . . ?
F4 B1 F1 110.1(3) . . ?
F2 B1 F1 110.4(3) . . ?
C50 C49 C48 119.1(3) . . ?
F7 B2 F6 122.7(4) . . ?
F7 B2 F8 116.7(4) . . ?
F6 B2 F8 113.6(4) . . ?
F7 B2 F5 94.7(5) . . ?
F6 B2 F5 98.7(4) . . ?
F8 B2 F5 103.5(4) . . ?
F7 B2 F9 68.1(4) . . ?
F6 B2 F9 80.9(5) . . ?
F8 B2 F9 96.5(5) . . ?
F5 B2 F9 158.2(5) . . ?
B2 F7 F9 69.7(5) . . ?
C40 C41 C42 120.3(4) . . ?
C10 C9 C14 119.2(3) . . ?
C10 C9 P2 124.7(2) . . ?
C14 C9 P2 116.0(2) . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 P1 123.5(2) . . ?
C9 C14 P1 115.3(2) . . ?
C32 C27 C28 119.6(3) . . ?
C32 C27 P6 123.5(2) . . ?
C28 C27 P6 116.8(2) . . ?
F7 F9 B2 42.1(3) . . ?
C25 C26 C21 119.9(3) . . ?
C21 C22 C23 118.9(3) . . ?
C47 C46 C45 119.2(3) . . ?
C40 C39 C44 119.2(3) . . ?
C40 C39 P3 121.2(2) . . ?
C44 C39 P3 119.6(2) . . ?
C5 C6 C7 119.3(3) . . ?
C49 C50 C45 120.3(3) . . ?
C43 C44 C39 119.4(3) . . ?
C24 C25 C26 119.5(3) . . ?
C17 C16 C15 120.7(3) . . ?
C35 C34 C33 119.8(3) . . ?
C3 C2 C7 121.2(3) . . ?
C3 C2 P5 123.1(2) . . ?
C7 C2 P5 115.2(2) . . ?
C38 C33 C34 119.8(3) . . ?
C38 C33 P3 120.8(2) . . ?
C34 C33 P3 119.4(2) . . ?
C18 C17 C16 119.4(3) . . ?
C31 C32 C27 119.8(3) . . ?
C28 C29 C30 119.5(3) . . ?
C31 C30 C29 120.7(3) . . ?
C30 C31 C32 120.2(3) . . ?
C14 C13 C12 119.4(3) . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 P4 124.2(2) . . ?
C2 C7 P4 116.4(2) . . ?
C50 C45 C46 119.9(3) . . ?
C50 C45 P3 119.3(2) . . ?
C46 C45 P3 120.8(2) . . ?
C9 C10 C11 119.3(3) . . ?
C29 C28 C27 120.2(3) . . ?
C33 C38 C37 120.0(3) . . ?
C23 C24 C25 120.7(3) . . ?
C11 C12 C13 120.3(3) . . ?
C48 C47 C46 120.5(3) . . ?
C43 C42 C41 120.1(3) . . ?
C2 C3 C4 118.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C37 C36 C35 121.0(3) . . ?
C4 C5 C6 120.9(3) . . ?
C36 C37 C38 119.5(3) . . ?
C34 C35 C36 119.7(3) . . ?
C41 C40 C39 120.1(3) . . ?
C24 C23 C22 120.4(3) . . ?
C5 C4 C3 120.7(3) . . ?
C19 C20 C15 119.6(3) . . ?
C42 C43 C44 120.9(3) . . ?
C47 C48 C49 121.0(3) . . ?
Cl4 C200 Cl3 110.8(2) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C20 120.6(3) . . ?
Cl2 C65 Cl1 111.8(2) . . ?
C22 C21 C26 120.5(3) . . ?
C22 C21 P6 122.0(2) . . ?
C26 C21 P6 117.5(2) . . ?
C2 P5 C1 96.46(14) . . ?
C2 P5 C8 107.33(13) . . ?
C1 P5 C8 78.21(13) . . ?
C2 P5 P1 131.71(11) . . ?
C1 P5 P1 46.24(9) . . ?
C8 P5 P1 46.02(9) . . ?
C39 P3 C45 110.54(14) . . ?
C39 P3 C33 110.32(14) . . ?
C45 P3 C33 109.49(14) . . ?
C39 P3 C8 107.28(13) . . ?
C45 P3 C8 109.64(13) . . ?
C33 P3 C8 109.54(13) . . ?
P6 C1 P5 121.90(16) . . ?
P6 C1 P1 116.17(15) . . ?
P5 C1 P1 87.88(12) . . ?
P6 C1 P4 112.34(14) . . ?
P5 C1 P4 103.66(14) . . ?
P1 C1 P4 112.33(15) . . ?
C7 P4 C1 94.25(13) . . ?
C7 P4 P2 94.27(10) . . ?
C1 P4 P2 92.14(9) . . ?
C16 C15 C20 119.1(3) . . ?
C16 C15 P6 121.2(2) . . ?
C20 C15 P6 119.6(3) . . ?
C9 P2 C8 94.56(13) . . ?
C9 P2 P4 93.15(10) . . ?
C8 P2 P4 91.42(9) . . ?
C14 P1 C8 96.77(13) . . ?
C14 P1 C1 106.50(13) . . ?
C8 P1 C1 78.54(12) . . ?
C14 P1 P5 131.74(10) . . ?
C8 P1 P5 46.80(9) . . ?
C1 P1 P5 45.89(9) . . ?
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
C8 P3 1.821(3) . ?
C8 P1 1.900(3) . ?
C8 P2 1.902(3) . ?
C8 P5 1.924(3) . ?
P6 C27 1.799(3) . ?
P6 C21 1.799(3) . ?
P6 C15 1.800(3) . ?
P6 C1 1.819(3) . ?
Cl1 C65 1.754(4) . ?
F1 B1 1.388(5) . ?
B1 F3 1.368(5) . ?
B1 F4 1.372(5) . ?
B1 F2 1.372(4) . ?
C49 C50 1.386(4) . ?
C49 C48 1.393(5) . ?
Cl2 C65 1.752(4) . ?
B2 F7 1.247(5) . ?
B2 F6 1.330(5) . ?
B2 F8 1.375(5) . ?
B2 F5 1.468(7) . ?
B2 F9 1.744(11) . ?
Cl3 C200 1.765(5) . ?
Cl4 C200 1.751(4) . ?
F7 F9 1.726(10) . ?
C41 C40 1.379(5) . ?
C41 C42 1.383(5) . ?
C9 C10 1.402(4) . ?
C9 C14 1.407(4) . ?
C9 P2 1.829(3) . ?
C14 C13 1.389(4) . ?
C14 P1 1.817(3) . ?
C27 C32 1.392(4) . ?
C27 C28 1.400(4) . ?
C26 C25 1.392(4) . ?
C26 C21 1.398(4) . ?
C22 C21 1.388(4) . ?
C22 C23 1.400(4) . ?
C46 C47 1.388(5) . ?
C46 C45 1.402(4) . ?
C39 C40 1.392(4) . ?
C39 C44 1.405(4) . ?
C39 P3 1.792(3) . ?
C6 C5 1.386(5) . ?
C6 C7 1.398(4) . ?
C50 C45 1.393(4) . ?
C44 C43 1.385(5) . ?
C25 C24 1.384(4) . ?
C16 C17 1.386(4) . ?
C16 C15 1.390(4) . ?
C34 C35 1.383(4) . ?
C34 C33 1.398(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.403(4) . ?
C2 P5 1.817(3) . ?
C33 C38 1.390(4) . ?
C33 P3 1.802(3) . ?
C17 C18 1.374(5) . ?
C32 C31 1.390(4) . ?
C29 C28 1.386(4) . ?
C29 C30 1.387(5) . ?
C30 C31 1.378(5) . ?
C13 C12 1.395(5) . ?
C7 P4 1.822(3) . ?
C45 P3 1.793(3) . ?
C10 C11 1.402(4) . ?
C38 C37 1.391(4) . ?
C24 C23 1.381(5) . ?
C12 C11 1.380(5) . ?
C47 C48 1.369(5) . ?
C42 C43 1.364(5) . ?
C3 C4 1.396(4) . ?
C36 C37 1.376(5) . ?
C36 C35 1.385(5) . ?
C5 C4 1.384(5) . ?
C20 C19 1.385(5) . ?
C20 C15 1.392(4) . ?
C18 C19 1.374(5) . ?
P5 C1 1.894(3) . ?
P5 P1 2.6365(15) . ?
C1 P1 1.905(3) . ?
C1 P4 1.915(3) . ?
P4 P2 2.2483(12) . ?
