#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:07:43 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569722.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_1569722
loop_
_publ_author_name
'Yang, Bo'
'Yan, Suqiong'
'Li, Chengbo'
'Ma, Hui'
'Feng, Fanda'
'Zhang, Yuan'
'Huang, Wei'
_publ_section_title
;
 Mn(iii)-mediated C-P bond activation of diphosphines: toward a highly
 emissive phosphahelicene cation scaffold and modulated circularly
 polarized luminescence.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10446
_journal_page_last               10457
_journal_paper_doi               10.1039/d3sc03201a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C208 H184 B4 F16 P4'
_chemical_formula_weight         3154.66
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.312(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.9808(17)
_cell_length_b                   23.9647(12)
_cell_length_c                   32.511(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      108.612
_cell_measurement_theta_min      5.668
_cell_volume                     20938(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            104584
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.966
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    0.524
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             6624
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         17839
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0981
_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)+(0.0861P)²+72.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11475
_reflns_number_total             17839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03201a2.cif
_cod_data_source_block           y1_a_sqd
_cod_depositor_comments
'Adding full bibliography for 1569716--1569732.cif.'
_cod_original_cell_volume        20938(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1569722
_shelx_shelxl_version_number     2014/7
_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   0.949
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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
B1 B 0.6130(2) 0.4390(3) 0.48037(18) 0.0736(17) Uani 1 1 d . U . . .
B2 B 0.5138(5) 0.1907(12) 0.3574(6) 0.203(4) Uani 1 1 d . U . . .
C1 C 0.82229(15) 0.29633(17) 0.67884(14) 0.0533(10) Uani 1 1 d . . . . .
C2 C 0.78712(14) 0.29691(16) 0.69615(13) 0.0469(9) Uani 1 1 d . . . . .
C3 C 0.79912(14) 0.26963(16) 0.73867(12) 0.0473(9) Uani 1 1 d . . . . .
C4 C 0.76352(14) 0.25116(15) 0.75289(13) 0.0459(9) Uani 1 1 d . . . . .
H4 H 0.7293 0.2581 0.7336 0.055 Uiso 1 1 calc R U . . .
C5 C 0.77643(16) 0.22346(17) 0.79366(14) 0.0553(10) Uani 1 1 d . . . . .
C6 C 0.82673(17) 0.2150(2) 0.82264(15) 0.0652(12) Uani 1 1 d . . . . .
H6 H 0.8362 0.1987 0.8519 0.078 Uiso 1 1 calc R U . . .
C7 C 0.86292(17) 0.2299(2) 0.80969(15) 0.0661(12) Uani 1 1 d . . . . .
H7 H 0.8969 0.2236 0.8301 0.079 Uiso 1 1 calc R U . . .
C8 C 0.85001(15) 0.25456(17) 0.76616(13) 0.0536(10) Uani 1 1 d . . . . .
C9 C 0.88543(16) 0.2620(2) 0.74877(16) 0.0653(12) Uani 1 1 d . . . . .
H9 H 0.9195 0.2546 0.7681 0.078 Uiso 1 1 calc R U . . .
C10 C 0.87174(16) 0.2797(2) 0.70500(16) 0.0642(12) Uani 1 1 d . . . . .
H10 H 0.8950 0.2806 0.6926 0.077 Uiso 1 1 calc R U . . .
C11 C 0.73668(18) 0.19915(19) 0.80474(15) 0.0629(11) Uani 1 1 d . . . . .
C12 C 0.7442(2) 0.1497(2) 0.82830(18) 0.0768(14) Uani 1 1 d . . . . .
H12 H 0.7758 0.1321 0.8395 0.092 Uiso 1 1 calc R U . . .
C13 C 0.7071(2) 0.1249(2) 0.8361(2) 0.0968(19) Uani 1 1 d . . . . .
H13 H 0.7142 0.0912 0.8532 0.116 Uiso 1 1 calc R U . . .
C14 C 0.6598(2) 0.1477(3) 0.8200(2) 0.0935(18) Uani 1 1 d . U . . .
C15 C 0.6528(2) 0.1986(2) 0.7968(2) 0.0854(16) Uani 1 1 d . . . . .
H15 H 0.6214 0.2165 0.7859 0.102 Uiso 1 1 calc R U . . .
C16 C 0.68971(18) 0.2233(2) 0.78922(17) 0.0714(13) Uani 1 1 d . . . . .
H16 H 0.6831 0.2577 0.7730 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6180(4) 0.1204(4) 0.8282(4) 0.147(2) Uani 1 1 d . U . . .
C18 C 0.6144(3) 0.0629(4) 0.8160(4) 0.157(2) Uani 1 1 d . U . . .
H18A H 0.6447 0.0434 0.8372 0.235 Uiso 1 1 calc R U . . .
H18B H 0.6108 0.0594 0.7846 0.235 Uiso 1 1 calc R U . . .
H18C H 0.5854 0.0464 0.8178 0.235 Uiso 1 1 calc R U . . .
C19 C 0.6299(4) 0.1288(7) 0.8784(4) 0.252(7) Uani 1 1 d . U . . .
H19A H 0.6043 0.1105 0.8847 0.378 Uiso 1 1 calc R U . . .
H19B H 0.6305 0.1688 0.8849 0.378 Uiso 1 1 calc R U . . .
H19C H 0.6624 0.1124 0.8979 0.378 Uiso 1 1 calc R U . . .
C20 C 0.5680(4) 0.1448(6) 0.8001(5) 0.244(7) Uani 1 1 d . U . . .
H20A H 0.5598 0.1414 0.7675 0.366 Uiso 1 1 calc R U . . .
H20B H 0.5681 0.1843 0.8080 0.366 Uiso 1 1 calc R U . . .
H20C H 0.5431 0.1248 0.8063 0.366 Uiso 1 1 calc R U . . .
C21 C 0.73824(15) 0.32013(16) 0.66341(13) 0.0487(9) Uani 1 1 d . . . . .
C22 C 0.73148(16) 0.32266(17) 0.61805(14) 0.0550(10) Uani 1 1 d . . . . .
C23 C 0.68572(17) 0.33786(19) 0.58125(15) 0.0617(11) Uani 1 1 d . . . . .
H23 H 0.6820 0.3384 0.5507 0.074 Uiso 1 1 calc R U . . .
C24 C 0.64718(17) 0.3517(2) 0.59042(15) 0.0638(12) Uani 1 1 d . . . . .
H24 H 0.6153 0.3584 0.5658 0.077 Uiso 1 1 calc R U . . .
C25 C 0.65372(16) 0.35634(17) 0.63627(14) 0.0552(10) Uani 1 1 d . . . . .
C26 C 0.61527(16) 0.3765(2) 0.64629(16) 0.0654(12) Uani 1 1 d . . . . .
H26 H 0.5829 0.3818 0.6220 0.079 Uiso 1 1 calc R U . . .
C27 C 0.62374(17) 0.3885(2) 0.69008(16) 0.0650(12) Uani 1 1 d . . . . .
H27 H 0.5971 0.4018 0.6958 0.078 Uiso 1 1 calc R U . . .
C28 C 0.67163(15) 0.38153(17) 0.72735(14) 0.0525(10) Uani 1 1 d . . . . .
C29 C 0.70814(15) 0.35793(15) 0.71873(13) 0.0488(9) Uani 1 1 d . . . . .
H29 H 0.7398 0.3514 0.7437 0.059 Uiso 1 1 calc R U . . .
C30 C 0.70032(14) 0.34281(16) 0.67352(13) 0.0488(9) Uani 1 1 d . . . . .
C31 C 0.68218(16) 0.40158(17) 0.77411(15) 0.0562(10) Uani 1 1 d . . . . .
C32 C 0.71855(17) 0.37736(19) 0.81300(15) 0.0626(11) Uani 1 1 d . . . . .
H32 H 0.7373 0.3470 0.8100 0.075 Uiso 1 1 calc R U . . .
C33 C 0.72832(19) 0.3968(2) 0.85662(17) 0.0731(13) Uani 1 1 d . . . . .
H33 H 0.7540 0.3796 0.8827 0.088 Uiso 1 1 calc R U . . .
C34 C 0.7019(2) 0.4400(2) 0.86307(18) 0.0748(14) Uani 1 1 d . . . . .
C35 C 0.6654(2) 0.4648(2) 0.82402(19) 0.0787(15) Uani 1 1 d . . . . .
H35 H 0.6471 0.4955 0.8271 0.094 Uiso 1 1 calc R U . . .
C36 C 0.65538(19) 0.4455(2) 0.78054(17) 0.0699(13) Uani 1 1 d . . . . .
H36 H 0.6296 0.4626 0.7545 0.084 Uiso 1 1 calc R U . . .
C37 C 0.7115(3) 0.4627(3) 0.9105(2) 0.110(2) Uani 1 1 d . . . . .
C38 C 0.7524(4) 0.4306(4) 0.9493(2) 0.151(4) Uani 1 1 d . . . . .
H38A H 0.7848 0.4404 0.9506 0.227 Uiso 1 1 calc R U . . .
H38B H 0.7467 0.3904 0.9438 0.227 Uiso 1 1 calc R U . . .
H38C H 0.7522 0.4403 0.9785 0.227 Uiso 1 1 calc R U . . .
C39 C 0.6614(4) 0.4499(4) 0.9162(3) 0.176(4) Uani 1 1 d . . . . .
H39A H 0.6679 0.4561 0.9482 0.264 Uiso 1 1 calc R U . . .
H39B H 0.6514 0.4110 0.9078 0.264 Uiso 1 1 calc R U . . .
H39C H 0.6347 0.4748 0.8962 0.264 Uiso 1 1 calc R U . . .
C40 C 0.7223(5) 0.5212(3) 0.9144(3) 0.216(6) Uani 1 1 d . . . . .
H40A H 0.7258 0.5347 0.9442 0.324 Uiso 1 1 calc R U . . .
H40B H 0.6952 0.5412 0.8897 0.324 Uiso 1 1 calc R U . . .
H40C H 0.7534 0.5276 0.9122 0.324 Uiso 1 1 calc R U . . .
C41 C 0.79229(19) 0.2536(2) 0.58536(14) 0.0619(12) Uani 1 1 d . . . . .
C42 C 0.7506(2) 0.2214(2) 0.56055(16) 0.0690(12) Uani 1 1 d . . . . .
H42 H 0.7193 0.2312 0.5594 0.083 Uiso 1 1 calc R U . . .
C43 C 0.7548(2) 0.1759(2) 0.53805(18) 0.0810(15) Uani 1 1 d . . . . .
H43 H 0.7259 0.1547 0.5201 0.097 Uiso 1 1 calc R U . . .
C44 C 0.7999(3) 0.1593(2) 0.54035(18) 0.0844(16) Uani 1 1 d . . . . .
H44 H 0.8023 0.1257 0.5259 0.101 Uiso 1 1 calc R U . . .
C45 C 0.8414(2) 0.1917(3) 0.5637(2) 0.0929(18) Uani 1 1 d . . . . .
H45 H 0.8723 0.1814 0.5644 0.111 Uiso 1 1 calc R U . . .
C46 C 0.8382(2) 0.2399(2) 0.58654(19) 0.0825(15) Uani 1 1 d . . . . .
H46 H 0.8666 0.2628 0.6025 0.099 Uiso 1 1 calc R U . . .
C47 C 0.8126(2) 0.3725(2) 0.60097(18) 0.0703(13) Uani 1 1 d . . . . .
C48 C 0.7790(2) 0.4070(2) 0.56736(16) 0.0838(16) Uani 1 1 d . . . . .
H48 H 0.7444 0.3990 0.5544 0.101 Uiso 1 1 calc R U . . .
C49 C 0.7955(3) 0.4525(3) 0.5527(2) 0.108(2) Uani 1 1 d . . . . .
H49 H 0.7728 0.4765 0.5296 0.130 Uiso 1 1 calc R U . . .
C50 C 0.8473(4) 0.4630(3) 0.5728(3) 0.125(3) Uani 1 1 d . U . . .
H50 H 0.8596 0.4925 0.5612 0.150 Uiso 1 1 calc R U . . .
C51 C 0.8797(3) 0.4318(3) 0.6081(4) 0.163(4) Uani 1 1 d . U . . .
H51 H 0.9141 0.4413 0.6228 0.196 Uiso 1 1 calc R U . . .
C52 C 0.8621(2) 0.3854(3) 0.6226(3) 0.115(2) Uani 1 1 d . U . . .
H52 H 0.8844 0.3630 0.6473 0.138 Uiso 1 1 calc R U . . .
C53 C 0.39535(15) 0.43103(17) 0.31571(13) 0.0536(10) Uani 1 1 d . . . . .
C54 C 0.34355(14) 0.43648(16) 0.29266(13) 0.0472(9) Uani 1 1 d . . . . .
C55 C 0.31757(15) 0.40870(16) 0.24941(13) 0.0487(9) Uani 1 1 d . . . . .
C56 C 0.26699(15) 0.39572(16) 0.23031(13) 0.0500(9) Uani 1 1 d . . . . .
H56 H 0.2485 0.4063 0.2464 0.060 Uiso 1 1 calc R U . . .
C57 C 0.24250(16) 0.36800(17) 0.18875(13) 0.0548(10) Uani 1 1 d . . . . .
C58 C 0.27072(18) 0.35518(19) 0.16492(14) 0.0629(12) Uani 1 1 d . . . . .
H58 H 0.2542 0.3403 0.1348 0.076 Uiso 1 1 calc R U . . .
C59 C 0.32046(19) 0.36344(19) 0.18361(14) 0.0652(12) Uani 1 1 d . . . . .
H59 H 0.3382 0.3527 0.1669 0.078 Uiso 1 1 calc R U . . .
C60 C 0.34691(17) 0.38802(18) 0.22811(14) 0.0564(10) Uani 1 1 d . . . . .
C61 C 0.39887(17) 0.39031(19) 0.25066(15) 0.0628(11) Uani 1 1 d . . . . .
H61 H 0.4175 0.3794 0.2348 0.075 Uiso 1 1 calc R U . . .
C62 C 0.42346(16) 0.40812(19) 0.29548(15) 0.0612(11) Uani 1 1 d . . . . .
H62 H 0.4586 0.4049 0.3121 0.073 Uiso 1 1 calc R U . . .
C63 C 0.18974(16) 0.35106(17) 0.17133(13) 0.0564(11) Uani 1 1 d . . . . .
C64 C 0.1698(2) 0.3097(2) 0.13921(18) 0.0832(16) Uani 1 1 d . . . . .
H64 H 0.1897 0.2932 0.1264 0.100 Uiso 1 1 calc R U . . .
C65 C 0.1205(2) 0.2910(2) 0.12460(19) 0.0904(17) Uani 1 1 d . . . . .
H65 H 0.1083 0.2617 0.1028 0.108 Uiso 1 1 calc R U . . .
C66 C 0.09015(18) 0.31379(19) 0.14094(16) 0.0691(13) Uani 1 1 d . . . . .
C67 C 0.1100(2) 0.3560(3) 0.17286(19) 0.0871(17) Uani 1 1 d . . . . .
H67 H 0.0898 0.3733 0.1850 0.105 Uiso 1 1 calc R U . . .
C68 C 0.15875(19) 0.3736(2) 0.18755(18) 0.0827(16) Uani 1 1 d . . . . .
H68 H 0.1711 0.4026 0.2098 0.099 Uiso 1 1 calc R U . . .
C69 C 0.0360(2) 0.2945(3) 0.1253(2) 0.0894(17) Uani 1 1 d . . . . .
C70 C 0.0210(4) 0.2545(6) 0.0826(5) 0.107(5) Uani 0.70(2) 1 d . . P . .
H70A H 0.0424 0.2214 0.0916 0.160 Uiso 0.70(2) 1 calc R U P . .
H70B H 0.0249 0.2742 0.0580 0.160 Uiso 0.70(2) 1 calc R U P . .
H70C H -0.0138 0.2430 0.0716 0.160 Uiso 0.70(2) 1 calc R U P . .
C71 C 0.0031(5) 0.3443(6) 0.1097(5) 0.117(5) Uani 0.70(2) 1 d . . P . .
H71A H -0.0313 0.3333 0.1014 0.175 Uiso 0.70(2) 1 calc R U P . .
H71B H 0.0050 0.3607 0.0829 0.175 Uiso 0.70(2) 1 calc R U P . .
H71C H 0.0140 0.3719 0.1345 0.175 Uiso 0.70(2) 1 calc R U P . .
C72 C 0.0344(5) 0.2637(6) 0.1642(4) 0.113(5) Uani 0.70(2) 1 d . . P . .
H72A H 0.0601 0.2346 0.1746 0.170 Uiso 0.70(2) 1 calc R U P . .
H72B H 0.0016 0.2465 0.1542 0.170 Uiso 0.70(2) 1 calc R U P . .
H72C H 0.0406 0.2896 0.1894 0.170 Uiso 0.70(2) 1 calc R U P . .
C73 C 0.32179(14) 0.46645(16) 0.31907(14) 0.0506(9) Uani 1 1 d . . . . .
C74 C 0.35448(15) 0.46945(18) 0.36643(14) 0.0567(10) Uani 1 1 d . . . . .
C75 C 0.33962(18) 0.4922(2) 0.39836(17) 0.0698(13) Uani 1 1 d . . . . .
H75 H 0.3621 0.4940 0.4301 0.084 Uiso 1 1 calc R U . . .
C76 C 0.29222(19) 0.5114(2) 0.38265(19) 0.0813(16) Uani 1 1 d . . . . .
H76 H 0.2806 0.5226 0.4042 0.098 Uiso 1 1 calc R U . . .
C77 C 0.25999(16) 0.5151(2) 0.33584(19) 0.0767(15) Uani 1 1 d . . . . .
C78 C 0.21291(19) 0.5425(2) 0.3190(2) 0.094(2) Uani 1 1 d . . . . .
H78 H 0.2011 0.5546 0.3403 0.113 Uiso 1 1 calc R U . . .
C79 C 0.18461(19) 0.5519(2) 0.2739(2) 0.092(2) Uani 1 1 d . . . . .
H79 H 0.1526 0.5682 0.2638 0.111 Uiso 1 1 calc R U . . .
C80 C 0.20191(17) 0.53771(19) 0.2413(2) 0.0748(15) Uani 1 1 d . . . . .
C81 C 0.24607(15) 0.50898(17) 0.25583(17) 0.0628(12) Uani 1 1 d . . . . .
H81 H 0.2572 0.4982 0.2338 0.075 Uiso 1 1 calc R U . . .
C82 C 0.27527(15) 0.49504(17) 0.30239(16) 0.0586(11) Uani 1 1 d . . . . .
C83 C 0.17347(17) 0.5539(2) 0.1928(2) 0.0826(17) Uani 1 1 d . . . . .
C84 C 0.17110(19) 0.5206(2) 0.1566(2) 0.0889(18) Uani 1 1 d . . . . .
H84 H 0.1874 0.4854 0.1633 0.107 Uiso 1 1 calc R U . . .
C85 C 0.1452(2) 0.5377(2) 0.1103(2) 0.105(2) Uani 1 1 d . . . . .
H85 H 0.1460 0.5154 0.0864 0.126 Uiso 1 1 calc DR U . . .
C86 C 0.1189(2) 0.5872(3) 0.1003(3) 0.122(3) Uani 1 1 d . . . . .
C87 C 0.1221(3) 0.6209(3) 0.1370(3) 0.139(3) Uani 1 1 d . . . . .
H87 H 0.1052 0.6558 0.1306 0.167 Uiso 1 1 calc R U . . .
C88 C 0.1481(2) 0.6052(2) 0.1804(3) 0.116(3) Uani 1 1 d . . . . .
H88 H 0.1496 0.6295 0.2041 0.140 Uiso 1 1 calc R U . . .
C89 C 0.0889(4) 0.6069(4) 0.0498(3) 0.159(4) Uani 1 1 d . . . . .
C90 C 0.0928(5) 0.5678(5) 0.0155(4) 0.236(7) Uani 1 1 d . . . . .
H90A H 0.0703 0.5361 0.0104 0.354 Uiso 1 1 calc R U . . .
H90B H 0.1271 0.5542 0.0272 0.354 Uiso 1 1 calc DR U . . .
H90C H 0.0837 0.5876 -0.0136 0.354 Uiso 1 1 calc R U . . .
C91 C 0.0400(4) 0.6255(6) 0.0415(4) 0.243(7) Uani 1 1 d . . . . .
H91A H 0.0424 0.6491 0.0669 0.364 Uiso 1 1 calc R U . . .
H91B H 0.0190 0.5930 0.0389 0.364 Uiso 1 1 calc R U . . .
H91C H 0.0253 0.6469 0.0128 0.364 Uiso 1 1 calc R U . . .
C92 C 0.1147(4) 0.6602(4) 0.0431(4) 0.206(5) Uani 1 1 d . . . . .
H92A H 0.0932 0.6775 0.0136 0.310 Uiso 1 1 calc R U . . .
H92B H 0.1465 0.6499 0.0435 0.310 Uiso 1 1 calc R U . . .
H92C H 0.1205 0.6867 0.0679 0.310 Uiso 1 1 calc R U . . .
C93 C 0.43764(19) 0.38962(19) 0.41149(15) 0.0650(12) Uani 1 1 d . . . . .
C94 C 0.4085(2) 0.3631(2) 0.42795(16) 0.0866(17) Uani 1 1 d . . . . .
H94 H 0.3765 0.3771 0.4219 0.104 Uiso 1 1 calc R U . . .
C95 C 0.4275(4) 0.3140(3) 0.4543(2) 0.123(3) Uani 1 1 d . . . . .
H95 H 0.4076 0.2942 0.4655 0.147 Uiso 1 1 calc R U . . .
C96 C 0.4722(4) 0.2955(3) 0.4635(3) 0.133(3) Uani 1 1 d . . . . .
H96 H 0.4838 0.2623 0.4809 0.160 Uiso 1 1 calc R U . . .
C97 C 0.5025(3) 0.3228(3) 0.4485(2) 0.122(3) Uani 1 1 d . . . . .
H97 H 0.5350 0.3094 0.4559 0.146 Uiso 1 1 calc R U . . .
C98 C 0.4844(2) 0.3702(2) 0.4226(2) 0.0909(17) Uani 1 1 d . . . . .
H98 H 0.5049 0.3899 0.4121 0.109 Uiso 1 1 calc R U . . .
C99 C 0.45909(15) 0.50343(17) 0.39585(14) 0.0533(10) Uani 1 1 d . . . . .
C100 C 0.48085(16) 0.52455(18) 0.36847(17) 0.0615(11) Uani 1 1 d . . . . .
H100 H 0.4725 0.5097 0.3389 0.074 Uiso 1 1 calc R U . . .
C101 C 0.51528(17) 0.5683(2) 0.3865(2) 0.0741(14) Uani 1 1 d . . . . .
H101 H 0.5310 0.5828 0.3691 0.089 Uiso 1 1 calc R U . . .
C102 C 0.52659(18) 0.5905(2) 0.42934(19) 0.0769(15) Uani 1 1 d . . . . .
H102 H 0.5500 0.6200 0.4411 0.092 Uiso 1 1 calc R U . . .
C103 C 0.50411(18) 0.57000(19) 0.45491(16) 0.0716(14) Uani 1 1 d . . . . .
H103 H 0.5113 0.5861 0.4839 0.086 Uiso 1 1 calc R U . . .
C104 C 0.47101(16) 0.52604(18) 0.43869(14) 0.0604(11) Uani 1 1 d . . . . .
H104 H 0.4564 0.5113 0.4570 0.073 Uiso 1 1 calc R U . . .
C70' C -0.0015(14) 0.3276(19) 0.0838(16) 0.17(2) Uani 0.30(2) 1 d . . P . .
H70D H -0.0345 0.3255 0.0830 0.255 Uiso 0.30(2) 1 calc R U P . .
H70E H -0.0028 0.3118 0.0555 0.255 Uiso 0.30(2) 1 calc R U P . .
H70F H 0.0091 0.3667 0.0866 0.255 Uiso 0.30(2) 1 calc R U P . .
C71' C 0.0140(11) 0.3052(19) 0.1627(14) 0.146(16) Uani 0.30(2) 1 d . . P . .
H71D H 0.0033 0.3441 0.1609 0.219 Uiso 0.30(2) 1 calc R U P . .
H71E H 0.0401 0.2975 0.1936 0.219 Uiso 0.30(2) 1 calc R U P . .
H71F H -0.0144 0.2804 0.1559 0.219 Uiso 0.30(2) 1 calc R U P . .
C72' C 0.0263(13) 0.2331(11) 0.1165(16) 0.128(13) Uani 0.30(2) 1 d . . P . .
H72D H -0.0072 0.2274 0.0916 0.192 Uiso 0.30(2) 1 calc R U P . .
H72E H 0.0289 0.2147 0.1444 0.192 Uiso 0.30(2) 1 calc R U P . .
H72F H 0.0509 0.2170 0.1077 0.192 Uiso 0.30(2) 1 calc R U P . .
F1 F 0.66266(12) 0.44963(15) 0.50425(10) 0.0964(10) Uani 1 1 d . . . . .
F2 F 0.6073(2) 0.3807(2) 0.48525(18) 0.0930(19) Uani 0.84(2) 1 d . . P . .
F3 F 0.59649(15) 0.44566(18) 0.43400(10) 0.1202(13) Uani 1 1 d . . . . .
F4 F 0.5842(2) 0.4652(5) 0.49605(19) 0.119(4) Uani 0.84(2) 1 d . . P . .
F5 F 0.5402(8) 0.1822(16) 0.3957(6) 0.77(3) Uani 1 1 d . U . . .
F6 F 0.4793(8) 0.1631(11) 0.3327(8) 0.62(2) Uani 1 1 d . . . . .
F7 F 0.5357(3) 0.2104(4) 0.3314(3) 0.221(4) Uani 0.814(8) 1 d . U P . .
F8 F 0.4815(3) 0.2355(8) 0.3527(4) 0.372(11) Uani 0.814(8) 1 d . U P . .
F2' F 0.5940(11) 0.412(3) 0.4997(14) 0.16(3) Uani 0.16(2) 1 d . . P . .
F4' F 0.6034(16) 0.5019(17) 0.4911(12) 0.135(15) Uani 0.16(2) 1 d . U P . .
F7' F 0.545(2) 0.2394(18) 0.384(2) 0.221(4) Uani 0.186(8) 1 d . U P . .
F8' F 0.5213(10) 0.1420(7) 0.3773(10) 0.129(10) Uani 0.186(8) 1 d . . P . .
P1 P 0.79030(4) 0.31160(5) 0.61853(4) 0.0566(3) Uani 1 1 d . . . . .
P2 P 0.41469(4) 0.44910(5) 0.37459(4) 0.0538(3) 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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
F2' B1 F4 61(4) . . ?
F2' B1 F1 117.0(14) . . ?
F4 B1 F1 114.9(6) . . ?
F2' B1 F3 128(2) . . ?
F4 B1 F3 112.6(5) . . ?
F1 B1 F3 112.0(5) . . ?
F2' B1 F2 46(4) . . ?
F4 B1 F2 106.8(7) . . ?
F1 B1 F2 106.0(5) . . ?
F3 B1 F2 103.6(5) . . ?
F2' B1 F4' 103(4) . . ?
F4 B1 F4' 42.9(18) . . ?
F1 B1 F4' 87.4(16) . . ?
F3 B1 F4' 96.7(15) . . ?
F2 B1 F4' 149(2) . . ?
F5 B2 F6 127(3) . . ?
F5 B2 F8' 55(2) . . ?
F6 B2 F8' 75(2) . . ?
F5 B2 F7 116(2) . . ?
F6 B2 F7 107(2) . . ?
F8' B2 F7 126(2) . . ?
F5 B2 F8 111(2) . . ?
F6 B2 F8 90.1(17) . . ?
F8' B2 F8 134.1(18) . . ?
F7 B2 F8 99.6(18) . . ?
F5 B2 F7' 64(2) . . ?
F6 B2 F7' 162(3) . . ?
F8' B2 F7' 119(3) . . ?
F7 B2 F7' 74.9(19) . . ?
F8 B2 F7' 72(2) . . ?
C2 C1 C10 122.9(4) . . ?
C2 C1 P1 107.7(3) . . ?
C10 C1 P1 129.0(3) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 C21 113.3(3) . . ?
C3 C2 C21 127.8(3) . . ?
C4 C3 C2 124.1(3) . . ?
C4 C3 C8 118.0(4) . . ?
C2 C3 C8 117.6(4) . . ?
C5 C4 C3 122.5(4) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C11 120.2(4) . . ?
C6 C5 C11 121.1(4) . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 C3 119.9(4) . . ?
C7 C8 C3 118.1(4) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C1 118.1(4) . . ?
C9 C10 H10 121.0 . . ?
C1 C10 H10 121.0 . . ?
C12 C11 C16 116.7(5) . . ?
C12 C11 C5 121.0(4) . . ?
C16 C11 C5 122.2(4) . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 122.2(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 115.5(5) . . ?
C13 C14 C17 122.7(6) . . ?
C15 C14 C17 121.7(6) . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C18 C17 C20 106.2(10) . . ?
C18 C17 C19 112.3(10) . . ?
C20 C17 C19 107.5(10) . . ?
C18 C17 C14 109.2(7) . . ?
C20 C17 C14 113.7(7) . . ?
C19 C17 C14 108.0(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C30 118.0(3) . . ?
C22 C21 C2 114.1(3) . . ?
C30 C21 C2 127.8(3) . . ?
C21 C22 C23 122.5(4) . . ?
C21 C22 P1 107.8(3) . . ?
C23 C22 P1 129.4(3) . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 C30 118.3(4) . . ?
C24 C25 C30 120.2(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.2(4) . . ?
C29 C28 C31 121.1(4) . . ?
C27 C28 C31 120.7(4) . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C25 C30 C21 118.3(4) . . ?
C25 C30 C29 118.0(4) . . ?
C21 C30 C29 123.4(4) . . ?
C32 C31 C36 117.0(4) . . ?
C32 C31 C28 121.6(4) . . ?
C36 C31 C28 121.4(4) . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 117.1(4) . . ?
C33 C34 C37 123.7(5) . . ?
C35 C34 C37 119.2(5) . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 121.7(5) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C40 C37 C38 110.6(8) . . ?
C40 C37 C34 111.7(6) . . ?
C38 C37 C34 112.1(5) . . ?
C40 C37 C39 111.2(8) . . ?
C38 C37 C39 104.9(7) . . ?
C34 C37 C39 106.1(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.6(5) . . ?
C42 C41 P1 121.6(4) . . ?
C46 C41 P1 117.7(4) . . ?
C43 C42 C41 119.2(5) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 122.0(6) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 118.5(6) . . ?
C41 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C52 C47 C48 121.0(5) . . ?
C52 C47 P1 119.5(4) . . ?
C48 C47 P1 119.4(4) . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 118.2(7) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C51 C50 C49 121.6(6) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C52 119.2(8) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 119.5(7) . . ?
C47 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C62 C53 C54 123.0(4) . . ?
C62 C53 P2 128.6(3) . . ?
C54 C53 P2 107.8(3) . . ?
C53 C54 C55 118.2(3) . . ?
C53 C54 C73 114.0(3) . . ?
C55 C54 C73 127.5(3) . . ?
C56 C55 C60 119.2(4) . . ?
C56 C55 C54 123.4(4) . . ?
C60 C55 C54 116.9(4) . . ?
C57 C56 C55 122.8(4) . . ?
C57 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C56 C57 C58 116.8(4) . . ?
C56 C57 C63 121.2(4) . . ?
C58 C57 C63 121.9(4) . . ?
C59 C58 C57 122.1(4) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 121.4(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C55 121.0(4) . . ?
C61 C60 C59 122.4(4) . . ?
C55 C60 C59 116.6(4) . . ?
C62 C61 C60 121.1(4) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C53 118.1(4) . . ?
C61 C62 H62 121.0 . . ?
C53 C62 H62 121.0 . . ?
C68 C63 C64 116.1(5) . . ?
C68 C63 C57 122.5(4) . . ?
C64 C63 C57 121.4(4) . . ?
C63 C64 C65 121.6(5) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C66 C65 C64 121.7(5) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C65 C66 C67 116.7(5) . . ?
C65 C66 C69 122.8(5) . . ?
C67 C66 C69 120.4(5) . . ?
C66 C67 C68 121.2(5) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C67 122.6(4) . . ?
C63 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C72 C69 C71 115.2(10) . . ?
C72 C69 C72' 66.3(16) . . ?
C71 C69 C72' 132.7(15) . . ?
C72 C69 C70' 136(2) . . ?
C71 C69 C70' 34(2) . . ?
C72' C69 C70' 109.5(19) . . ?
C72 C69 C66 107.1(6) . . ?
C71 C69 C66 108.3(7) . . ?
C72' C69 C66 116.3(13) . . ?
C70' C69 C66 112.8(15) . . ?
C72 C69 C70 110.0(8) . . ?
C71 C69 C70 107.4(7) . . ?
C72' C69 C70 44.1(14) . . ?
C70' C69 C70 74(2) . . ?
C66 C69 C70 108.7(6) . . ?
C72 C69 C71' 43.2(15) . . ?
C71 C69 C71' 72.8(18) . . ?
C72' C69 C71' 100.8(17) . . ?
C70' C69 C71' 101(2) . . ?
C66 C69 C71' 114.8(10) . . ?
C70 C69 C71' 134.0(11) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C82 118.6(4) . . ?
C74 C73 C54 112.8(3) . . ?
C82 C73 C54 128.5(4) . . ?
C75 C74 C73 122.0(4) . . ?
C75 C74 P2 129.0(3) . . ?
C73 C74 P2 108.5(3) . . ?
C76 C75 C74 118.3(4) . . ?
C76 C75 H75 120.9 . . ?
C74 C75 H75 120.9 . . ?
C75 C76 C77 122.3(5) . . ?
C75 C76 H76 118.9 . . ?
C77 C76 H76 118.9 . . ?
C76 C77 C78 122.3(5) . . ?
C76 C77 C82 120.3(4) . . ?
C78 C77 C82 117.2(5) . . ?
C79 C78 C77 122.0(5) . . ?
C79 C78 H78 119.0 . . ?
C77 C78 H78 119.0 . . ?
C78 C79 C80 120.9(5) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C81 C80 C79 118.8(5) . . ?
C81 C80 C83 120.6(5) . . ?
C79 C80 C83 120.6(5) . . ?
C80 C81 C82 122.0(5) . . ?
C80 C81 H81 119.0 . . ?
C82 C81 H81 119.0 . . ?
C81 C82 C73 123.9(4) . . ?
C81 C82 C77 118.5(4) . . ?
C73 C82 C77 117.3(4) . . ?
C84 C83 C88 116.0(6) . . ?
C84 C83 C80 122.8(4) . . ?
C88 C83 C80 121.2(5) . . ?
C83 C84 C85 122.1(5) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
C86 C85 C84 119.0(7) . . ?
C86 C85 H85 120.5 . . ?
C84 C85 H85 120.5 . . ?
C85 C86 C87 118.4(7) . . ?
C85 C86 C89 120.9(8) . . ?
C87 C86 C89 120.6(7) . . ?
C88 C87 C86 121.6(6) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C87 C88 C83 122.6(6) . . ?
C87 C88 H88 118.7 . . ?
C83 C88 H88 118.7 . . ?
C91 C89 C90 117.5(10) . . ?
C91 C89 C86 111.1(10) . . ?
C90 C89 C86 113.2(7) . . ?
C91 C89 C92 104.4(9) . . ?
C90 C89 C92 101.5(11) . . ?
C86 C89 C92 107.9(8) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C98 C93 C94 119.9(5) . . ?
C98 C93 P2 119.5(4) . . ?
C94 C93 P2 120.6(4) . . ?
C93 C94 C95 117.9(7) . . ?
C93 C94 H94 121.1 . . ?
C95 C94 H94 121.1 . . ?
C96 C95 C94 120.8(8) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C95 C96 C97 121.9(7) . . ?
C95 C96 H96 119.0 . . ?
C97 C96 H96 119.0 . . ?
C96 C97 C98 117.9(8) . . ?
C96 C97 H97 121.0 . . ?
C98 C97 H97 121.0 . . ?
C93 C98 C97 121.5(7) . . ?
C93 C98 H98 119.2 . . ?
C97 C98 H98 119.2 . . ?
C104 C99 C100 120.6(4) . . ?
C104 C99 P2 119.6(4) . . ?
C100 C99 P2 119.7(3) . . ?
C101 C100 C99 117.7(5) . . ?
C101 C100 H100 121.1 . . ?
C99 C100 H100 121.1 . . ?
C102 C101 C100 120.8(5) . . ?
C102 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C103 C102 C101 120.3(5) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 120.3(5) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C99 120.2(5) . . ?
C103 C104 H104 119.9 . . ?
C99 C104 H104 119.9 . . ?
C69 C70' H70D 109.5 . . ?
C69 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C69 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C69 C71' H71D 109.5 . . ?
C69 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C69 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C69 C72' H72D 109.5 . . ?
C69 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C69 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C22 P1 C41 114.3(2) . . ?
C22 P1 C1 95.04(19) . . ?
C41 P1 C1 110.96(19) . . ?
C22 P1 C47 112.6(2) . . ?
C41 P1 C47 108.9(2) . . ?
C1 P1 C47 114.7(2) . . ?
C99 P2 C74 113.33(19) . . ?
C99 P2 C53 115.3(2) . . ?
C74 P2 C53 94.64(19) . . ?
C99 P2 C93 108.9(2) . . ?
C74 P2 C93 112.5(2) . . ?
C53 P2 C93 111.7(2) . . ?
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
B1 F2' 1.20(3) . ?
B1 F4 1.338(7) . ?
B1 F1 1.364(7) . ?
B1 F3 1.372(6) . ?
B1 F2 1.425(9) . ?
B1 F4' 1.60(3) . ?
B2 F5 1.16(2) . ?
B2 F6 1.19(3) . ?
B2 F8' 1.31(3) . ?
B2 F7 1.364(17) . ?
B2 F8 1.41(3) . ?
B2 F7' 1.51(5) . ?
C1 C2 1.398(5) . ?
C1 C10 1.401(6) . ?
C1 P1 1.798(4) . ?
C2 C3 1.424(5) . ?
C2 C21 1.486(5) . ?
C3 C4 1.409(5) . ?
C3 C8 1.431(5) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(6) . ?
C5 C11 1.507(6) . ?
C6 C7 1.373(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.420(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(6) . ?
C9 C10 1.361(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.373(6) . ?
C11 C16 1.394(6) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(7) . ?
C14 C17 1.539(9) . ?
C15 C16 1.370(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.425(12) . ?
C17 C20 1.487(13) . ?
C17 C19 1.519(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.398(5) . ?
C21 C30 1.424(5) . ?
C22 C23 1.411(6) . ?
C22 P1 1.776(4) . ?
C23 C24 1.356(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.419(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(6) . ?
C25 C30 1.423(5) . ?
C26 C27 1.362(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(5) . ?
C28 C31 1.489(6) . ?
C29 C30 1.429(5) . ?
C29 H29 0.9500 . ?
C31 C32 1.379(6) . ?
C31 C36 1.395(6) . ?
C32 C33 1.395(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(7) . ?
C34 C37 1.537(7) . ?
C35 C36 1.388(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C40 1.432(10) . ?
C37 C38 1.523(9) . ?
C37 C39 1.620(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.384(7) . ?
C41 C46 1.398(7) . ?
C41 P1 1.776(5) . ?
C42 C43 1.351(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.366(8) . ?
C47 C48 1.385(7) . ?
C47 P1 1.800(5) . ?
C48 C49 1.368(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.414(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.352(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C62 1.391(6) . ?
C53 C54 1.400(5) . ?
C53 P2 1.790(4) . ?
C54 C55 1.434(5) . ?
C54 C73 1.475(5) . ?
C55 C56 1.395(6) . ?
C55 C60 1.428(6) . ?
C56 C57 1.388(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.411(6) . ?
C57 C63 1.481(6) . ?
C58 C59 1.352(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.432(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.398(6) . ?
C61 C62 1.377(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.367(6) . ?
C63 C64 1.370(6) . ?
C64 C65 1.410(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.355(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(6) . ?
C66 C69 1.542(7) . ?
C67 C68 1.388(7) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C72 1.482(12) . ?
C69 C71 1.487(15) . ?
C69 C72' 1.50(2) . ?
C69 C70' 1.54(3) . ?
C69 C70 1.580(11) . ?
C69 C71' 1.64(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.414(6) . ?
C73 C82 1.428(6) . ?
C74 C75 1.408(6) . ?
C74 P2 1.773(4) . ?
C75 C76 1.360(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.398(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.428(7) . ?
C77 C82 1.437(6) . ?
C78 C79 1.350(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.410(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.377(6) . ?
C80 C83 1.475(8) . ?
C81 C82 1.412(7) . ?
C81 H81 0.9500 . ?
C83 C84 1.397(8) . ?
C83 C88 1.408(7) . ?
C84 C85 1.415(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.410(11) . ?
C86 C89 1.553(11) . ?
C87 C88 1.330(10) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C91 1.435(13) . ?
C89 C90 1.504(13) . ?
C89 C92 1.557(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C98 1.365(7) . ?
C93 C94 1.367(7) . ?
C93 P2 1.792(5) . ?
C94 C95 1.419(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.314(12) . ?
C95 H95 0.9500 . ?
C96 C97 1.373(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.375(8) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.386(6) . ?
C99 C100 1.410(6) . ?
C99 P2 1.769(4) . ?
C100 C101 1.404(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.386(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.372(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.382(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
