#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:37:01 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305288 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/54/7135449.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_7135449
loop_
_publ_author_name
'Bedi, Vaibhav'
'Ocampochua, Andrew Niles L.'
'Qu, Zheng-Wang'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactions of phosphazines with primary and secondary boranes: adducts,
 rings and reduction.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6123
_journal_page_last               6127
_journal_paper_doi               10.1039/d6cc00881j
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C42 H32 B F5 N2 P2, 1.5(C6 H4 F2)'
_chemical_formula_sum            'C51 H38 B F8 N2 P2'
_chemical_formula_weight         903.642
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-05-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-10-02 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                113.710(3)
_cell_angle_beta                 99.873(4)
_cell_angle_gamma                91.176(4)
_cell_formula_units_Z            4
_cell_length_a                   11.6875(14)
_cell_length_b                   19.101(3)
_cell_length_c                   21.623(3)
_cell_measurement_reflns_used    7853
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.22
_cell_volume                     4332.8(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1669
_diffrn_reflns_av_unetI/netI     0.2883
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            137345
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0545 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.9360.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       needle
_exptl_crystal_F_000             1862.173
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.9506
_refine_diff_density_min         -0.7327
_refine_diff_density_rms         0.1290
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.4576
_refine_ls_goodness_of_fit_ref   0.7335
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    144
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         15235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.7335
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              -22
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                6958
_reflns_number_total             15235
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6cc00881j2.cif
_cod_data_source_block           1_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7135445--7135449.cif.'
_cod_original_cell_volume        4332.9(10)
_cod_database_code               7135449
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C26(H26), C34(H34), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C46(H46), C47(H47), C50(H50), C55(H55), C57(H57), C62(H62), C63(H63),
  C64(H64), C66(H66), C71(H71), C74(H74), C77(H77), C79(H79), C81(H81),
 C83(H83), C84(H84), C87(H87), C88(H88), C91(H91), C93(H93), C94(H94), C99(H99),
  C18(H18), C23(H23), C29(H29), C38(H38), C48(H48), C49(H49), C56(H56),
 C58(H58), C59(H59), C61(H61), C67(H67), C68(H68), C69(H69), C72(H72), C76(H76),
  C80(H80), C82(H82), C85(H85), C89(H89), C90(H90), C92(H92), C95(H95),
 C97(H97), C98(H98), C104(H104), C107(H107), C108(H108), C113(H113), C122(H122),
  C123(H123), C73(H73), C106(H106), C114(H114), C120(H120), C112(H112),
 C117(H117), C118(H118), C121(H121), C109(H109), C115(H115), C119(H119),
 C124(H124)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
P1 P 0.39844(7) 0.49048(5) 0.84014(4) 0.0214(2) Uani 1.000000 .
P2 P 0.39274(7) 0.42374(5) 0.65122(4) 0.0201(2) Uani 1.000000 .
F2 F -0.05501(14) 0.44343(10) 0.73193(9) 0.0426(5) Uani 1.000000 .
F3 F 0.22495(14) 0.57138(10) 0.66903(9) 0.0373(5) Uani 1.000000 .
F5 F 0.08011(15) 0.67645(10) 0.67105(10) 0.0441(5) Uani 1.000000 .
F9 F -0.13327(15) 0.66781(11) 0.70223(10) 0.0491(6) Uani 1.000000 .
N10 N 0.30684(19) 0.44849(13) 0.70616(12) 0.0207(6) Uani 1.000000 .
F11 F -0.19834(15) 0.54926(11) 0.73337(10) 0.0532(6) Uani 1.000000 .
N12 N 0.3792(2) 0.50211(13) 0.77041(12) 0.0211(6) Uani 1.000000 .
C19 C 0.4555(3) 0.29748(17) 0.67316(15) 0.0244(8) Uani 1.000000 .
H19 H 0.3740(3) 0.28742(17) 0.66916(15) 0.0292(9) Uiso 1.000000 R
C20 C 0.4980(3) 0.36382(16) 0.66907(14) 0.0198(7) Uani 1.000000 .
C24 C 0.0945(2) 0.50080(17) 0.70082(15) 0.0218(8) Uani 1.000000 .
C25 C -0.0929(3) 0.5548(2) 0.71794(16) 0.0312(9) Uani 1.000000 .
C26 C 0.5295(3) 0.24654(17) 0.68286(15) 0.0251(8) Uani 1.000000 .
H26 H 0.4993(3) 0.20133(17) 0.68524(15) 0.0301(9) Uiso 1.000000 R
C27 C 0.3103(3) 0.36892(18) 0.56575(15) 0.0242(8) Uani 1.000000 .
C28 C 0.2863(2) 0.52185(16) 0.89174(15) 0.0196(7) Uani 1.000000 .
C32 C 0.0475(3) 0.61829(19) 0.68671(16) 0.0294(8) Uani 1.000000 .
C34 C 0.6171(3) 0.37848(17) 0.67677(15) 0.0270(8) Uani 1.000000 .
H34 H 0.6478(3) 0.42393(17) 0.67502(15) 0.0324(10) Uiso 1.000000 R
C36 C 0.4736(2) 0.50168(17) 0.64527(15) 0.0196(7) Uani 1.000000 .
C37 C 0.1207(3) 0.56277(18) 0.68579(15) 0.0240(8) Uani 1.000000 .
C39 C 0.4824(3) 0.57710(18) 0.69357(16) 0.0273(8) Uani 1.000000 .
H39 H 0.4451(3) 0.58935(18) 0.73188(16) 0.0328(10) Uiso 1.000000 R
C40 C 0.2836(2) 0.50493(16) 0.94849(15) 0.0232(8) Uani 1.000000 .
H40 H 0.3400(2) 0.47490(16) 0.96019(15) 0.0279(9) Uiso 1.000000 R
C41 C 0.3608(3) 0.26684(19) 0.81274(17) 0.0341(9) Uani 1.000000 .
H41 H 0.3009(3) 0.22538(19) 0.79182(17) 0.0409(11) Uiso 1.000000 R
C42 C -0.0606(3) 0.6149(2) 0.70239(16) 0.0329(9) Uani 1.000000 .
C43 C 0.2044(3) 0.56694(17) 0.87689(16) 0.0277(8) Uani 1.000000 .
H43 H 0.2063(3) 0.57999(17) 0.83904(16) 0.0332(10) Uiso 1.000000 R
C44 C 0.3396(3) 0.33758(17) 0.81198(15) 0.0249(8) Uani 1.000000 .
H44 H 0.2651(3) 0.34443(17) 0.79077(15) 0.0299(9) Uiso 1.000000 R
C45 C 0.4267(3) 0.39865(16) 0.84203(15) 0.0198(7) Uani 1.000000 .
C46 C 0.5379(3) 0.60836(18) 0.95658(16) 0.0306(8) Uani 1.000000 .
H46 H 0.4753(3) 0.61056(18) 0.97985(16) 0.0367(10) Uiso 1.000000 R
C47 C 0.5348(3) 0.38657(18) 0.87273(15) 0.0295(8) Uani 1.000000 .
H47 H 0.5959(3) 0.42730(18) 0.89301(15) 0.0354(10) Uiso 1.000000 R
C50 C 0.6010(3) 0.6177(2) 0.63178(17) 0.0316(9) Uani 1.000000 .
H50 H 0.6446(3) 0.6575(2) 0.62755(17) 0.0379(10) Uiso 1.000000 R
C51 C 0.5279(2) 0.55605(17) 0.88844(16) 0.0217(8) Uani 1.000000 .
C53 C -0.0162(3) 0.50116(18) 0.71654(15) 0.0248(8) Uani 1.000000 .
C55 C 0.1992(3) 0.53160(18) 0.98795(16) 0.0323(9) Uani 1.000000 .
H55 H 0.1976(3) 0.51953(18) 1.02636(16) 0.0387(10) Uiso 1.000000 R
C57 C 0.5448(3) 0.63428(18) 0.68631(17) 0.0312(9) Uani 1.000000 .
H57 H 0.5491(3) 0.68586(18) 0.71932(17) 0.0374(10) Uiso 1.000000 R
C62 C 0.6477(3) 0.26104(18) 0.68913(16) 0.0296(8) Uani 1.000000 .
H62 H 0.6991(3) 0.22530(18) 0.69495(16) 0.0355(10) Uiso 1.000000 R
C63 C 0.5543(3) 0.3160(2) 0.87406(16) 0.0339(9) Uani 1.000000 .
H63 H 0.6279(3) 0.3090(2) 0.89622(16) 0.0407(10) Uiso 1.000000 R
C64 C 0.5295(3) 0.48534(18) 0.58998(16) 0.0337(9) Uani 1.000000 .
H64 H 0.5239(3) 0.43405(18) 0.55623(16) 0.0405(10) Uiso 1.000000 R
C66 C 0.4683(3) 0.25628(19) 0.84369(17) 0.0359(9) Uani 1.000000 .
H66 H 0.4827(3) 0.20760(19) 0.84391(17) 0.0431(11) Uiso 1.000000 R
C71 C 0.1176(3) 0.57569(18) 0.97150(17) 0.0336(9) Uani 1.000000 .
H71 H 0.0596(3) 0.59389(18) 0.99850(17) 0.0403(11) Uiso 1.000000 R
C74 C 0.6916(3) 0.32731(19) 0.68697(17) 0.0341(9) Uani 1.000000 .
H74 H 0.7734(3) 0.33783(19) 0.69254(17) 0.0409(11) Uiso 1.000000 R
B75 B 0.1738(3) 0.4307(2) 0.6991(2) 0.0248(9) Uani 1.000000 .
C77 C 0.6216(3) 0.55382(19) 0.85609(17) 0.0352(9) Uani 1.000000 .
H77 H 0.6163(3) 0.51820(19) 0.80966(17) 0.0422(11) Uiso 1.000000 R
C79 C 0.1202(3) 0.59330(18) 0.91588(17) 0.0336(9) Uani 1.000000 .
H79 H 0.0639(3) 0.62357(18) 0.90443(17) 0.0403(10) Uiso 1.000000 R
C81 C 0.7306(3) 0.6543(2) 0.95786(19) 0.0444(10) Uani 1.000000 .
H81 H 0.7999(3) 0.6880(2) 0.98166(19) 0.0532(12) Uiso 1.000000 R
C83 C 0.2177(3) 0.3990(2) 0.53877(17) 0.0383(9) Uani 1.000000 .
H83 H 0.1949(3) 0.4472(2) 0.56661(17) 0.0460(11) Uiso 1.000000 R
C84 C 0.6394(3) 0.65735(19) 0.99061(17) 0.0401(9) Uani 1.000000 .
H84 H 0.6456(3) 0.69327(19) 1.03702(17) 0.0481(11) Uiso 1.000000 R
C87 C 0.1582(3) 0.3593(3) 0.47173(19) 0.0501(11) Uani 1.000000 .
H87 H 0.0946(3) 0.3803(3) 0.45381(19) 0.0601(13) Uiso 1.000000 R
C88 C 0.7226(3) 0.6027(2) 0.89060(18) 0.0434(10) Uani 1.000000 .
H88 H 0.7860(3) 0.6007(2) 0.86793(18) 0.0520(12) Uiso 1.000000 R
C91 C 0.5938(3) 0.5434(2) 0.58357(18) 0.0382(9) Uani 1.000000 .
H91 H 0.6326(3) 0.5316(2) 0.54591(18) 0.0459(11) Uiso 1.000000 R
C93 C 0.1906(4) 0.2902(2) 0.43121(19) 0.0497(11) Uani 1.000000 .
H93 H 0.1488(4) 0.2628(2) 0.38533(19) 0.0596(13) Uiso 1.000000 R
C94 C 0.3428(3) 0.29913(19) 0.52376(17) 0.0406(9) Uani 1.000000 .
H94 H 0.4064(3) 0.27760(19) 0.54102(17) 0.0488(11) Uiso 1.000000 R
C99 C 0.2823(4) 0.2604(2) 0.45621(19) 0.0543(12) Uani 1.000000 .
H99 H 0.3054(4) 0.2127(2) 0.42739(19) 0.0652(14) Uiso 1.000000 R
P3 P 0.87724(7) 0.02901(5) 0.64340(4) 0.0196(2) Uani 1.000000 .
P4 P 0.91722(7) 0.13225(5) 0.83960(4) 0.0252(2) Uani 1.000000 .
F1 F 0.44380(14) 0.08722(10) 0.72277(9) 0.0388(5) Uani 1.000000 .
F4 F 0.72747(14) -0.09108(9) 0.69400(9) 0.0346(5) Uani 1.000000 .
F6 F 0.56808(16) -0.19523(10) 0.68691(10) 0.0484(6) Uani 1.000000 .
N7 N 0.81106(19) 0.05742(13) 0.70783(12) 0.0192(6) Uani 1.000000 .
F8 F 0.34355(16) -0.16292(11) 0.69452(10) 0.0553(6) Uani 1.000000 .
F13 F 0.28426(15) -0.01960(11) 0.71309(10) 0.0538(6) Uani 1.000000 .
C14 C 0.6184(3) -0.06903(18) 0.69978(15) 0.0246(8) Uani 1.000000 .
N15 N 0.8951(2) 0.06041(13) 0.76662(12) 0.0228(6) Uani 1.000000 .
C16 C 0.4797(3) 0.01688(18) 0.71362(15) 0.0253(8) Uani 1.000000 .
C17 C 0.9507(2) -0.05737(16) 0.62742(16) 0.0194(7) Uani 1.000000 .
C18 C 0.9552(2) 0.17721(17) 0.67466(15) 0.0237(8) Uani 1.000000 .
H18 H 0.8843(2) 0.18865(17) 0.69081(15) 0.0284(9) Uiso 1.000000 R
C21 C 0.9847(2) 0.10273(16) 0.65105(14) 0.0160(7) Uani 1.000000 .
C22 C 0.5947(3) 0.00482(17) 0.70896(14) 0.0195(7) Uani 1.000000 .
C23 C 0.7683(3) 0.05164(17) 0.52853(16) 0.0275(8) Uani 1.000000 .
H23 H 0.8244(3) 0.09458(17) 0.54288(16) 0.0330(10) Uiso 1.000000 R
C29 C 0.9971(2) -0.07977(17) 0.67861(16) 0.0261(8) Uani 1.000000 .
H29 H 0.9884(2) -0.05048(17) 0.72463(16) 0.0313(10) Uiso 1.000000 R
C31 C 0.3950(3) -0.0366(2) 0.70886(16) 0.0320(9) Uani 1.000000 .
C33 C 0.7705(2) 0.00825(17) 0.56665(14) 0.0188(7) Uani 1.000000 .
C35 C 0.8103(3) 0.13952(18) 0.89314(16) 0.0251(8) Uani 1.000000 .
C38 C 0.6894(3) -0.05572(18) 0.54403(16) 0.0276(8) Uani 1.000000 .
H38 H 0.6916(3) -0.08635(18) 0.56955(16) 0.0331(10) Uiso 1.000000 R
C48 C 0.7960(3) 0.20702(18) 0.94673(16) 0.0306(8) Uani 1.000000 .
H48 H 0.8446(3) 0.25226(18) 0.95684(16) 0.0367(10) Uiso 1.000000 R
C49 C 1.0280(3) 0.23536(18) 0.67506(15) 0.0280(8) Uani 1.000000 .
H49 H 1.0069(3) 0.28651(18) 0.69121(15) 0.0336(10) Uiso 1.000000 R
C52 C 0.4245(3) -0.1087(2) 0.69973(17) 0.0353(9) Uani 1.000000 .
C54 C 0.9424(3) 0.22959(17) 0.84776(15) 0.0233(8) Uani 1.000000 .
C56 C 0.8680(3) 0.34226(19) 0.83783(16) 0.0398(9) Uani 1.000000 .
H56 H 0.8039(3) 0.36853(19) 0.82815(16) 0.0478(11) Uiso 1.000000 R
C58 C 1.0903(3) 0.08712(18) 0.62955(16) 0.0299(8) Uani 1.000000 .
H58 H 1.1126(3) 0.03628(18) 0.61443(16) 0.0358(10) Uiso 1.000000 R
C59 C 1.0563(3) -0.14480(18) 0.66347(18) 0.0321(9) Uani 1.000000 .
H59 H 1.0871(3) -0.16030(18) 0.69908(18) 0.0386(10) Uiso 1.000000 R
C60 C 0.5370(3) -0.12435(18) 0.69574(16) 0.0297(8) Uani 1.000000 .
C61 C 0.8491(3) 0.26828(18) 0.83364(15) 0.0310(9) Uani 1.000000 .
H61 H 0.7718(3) 0.24399(18) 0.82102(15) 0.0371(10) Uiso 1.000000 R
B65 B 0.6824(3) 0.0738(2) 0.7102(2) 0.0232(9) Uani 1.000000 .
C67 C 1.1306(3) 0.21914(19) 0.65212(16) 0.0311(8) Uani 1.000000 .
H67 H 1.1799(3) 0.25886(19) 0.65135(16) 0.0373(10) Uiso 1.000000 R
C68 C 1.1422(3) 0.08821(19) 0.84538(18) 0.0427(10) Uani 1.000000 .
H68 H 1.1310(3) 0.08057(19) 0.79846(18) 0.0512(12) Uiso 1.000000 R
C69 C 0.7128(3) 0.2106(2) 0.98609(17) 0.0398(9) Uani 1.000000 .
H69 H 0.7045(3) 0.2575(2) 1.02282(17) 0.0477(11) Uiso 1.000000 R
C72 C 1.0710(3) -0.18702(18) 0.59749(18) 0.0329(9) Uani 1.000000 .
H72 H 1.1129(3) -0.23111(18) 0.58757(18) 0.0395(10) Uiso 1.000000 R
C76 C 0.6834(3) 0.03215(19) 0.46892(17) 0.0348(9) Uani 1.000000 .
H76 H 0.6815(3) 0.06222(19) 0.44292(17) 0.0417(11) Uiso 1.000000 R
C78 C 1.0516(3) 0.11253(18) 0.88115(17) 0.0324(9) Uani 1.000000 .
C80 C 0.6024(3) -0.0305(2) 0.44748(16) 0.0335(9) Uani 1.000000 .
H80 H 0.5442(3) -0.0431(2) 0.40710(16) 0.0402(10) Uiso 1.000000 R
C82 C 0.6057(3) -0.07491(18) 0.48483(17) 0.0312(9) Uani 1.000000 .
H82 H 0.5506(3) -0.11852(18) 0.46978(17) 0.0375(10) Uiso 1.000000 R
C85 C 0.9648(3) -0.10082(18) 0.56047(16) 0.0302(8) Uani 1.000000 .
H85 H 0.9328(3) -0.08603(18) 0.52459(16) 0.0363(10) Uiso 1.000000 R
C89 C 1.0550(3) 0.2663(2) 0.86620(16) 0.0377(9) Uani 1.000000 .
H89 H 1.1197(3) 0.2404(2) 0.87585(16) 0.0452(11) Uiso 1.000000 R
C90 C 1.0735(3) 0.3392(2) 0.87055(18) 0.0486(11) Uani 1.000000 .
H90 H 1.1507(3) 0.3637(2) 0.88355(18) 0.0583(13) Uiso 1.000000 R
C92 C 1.1625(3) 0.14526(19) 0.63015(18) 0.0390(10) Uani 1.000000 .
H92 H 1.2347(3) 0.13444(19) 0.61538(18) 0.0468(11) Uiso 1.000000 R
C95 C 0.7389(3) 0.07404(19) 0.87984(17) 0.0395(9) Uani 1.000000 .
H95 H 0.7471(3) 0.02681(19) 0.84334(17) 0.0474(11) Uiso 1.000000 R
C97 C 1.0248(3) -0.16528(19) 0.54567(18) 0.0363(9) Uani 1.000000 .
H97 H 1.0343(3) -0.19458(19) 0.49981(18) 0.0435(11) Uiso 1.000000 R
C98 C 1.0699(3) 0.1219(2) 0.94941(19) 0.0610(12) Uani 1.000000 .
H98 H 1.0092(3) 0.1375(2) 0.97474(19) 0.0731(15) Uiso 1.000000 R
C104 C 0.9810(4) 0.3775(2) 0.85622(17) 0.0461(10) Uani 1.000000 .
H104 H 0.9946(4) 0.4279(2) 0.85895(17) 0.0554(13) Uiso 1.000000 R
C107 C 0.6422(3) 0.1448(2) 0.9711(2) 0.0517(11) Uani 1.000000 .
H107 H 0.5837(3) 0.1467(2) 0.9971(2) 0.0620(13) Uiso 1.000000 R
C108 C 1.2473(3) 0.0751(2) 0.8765(2) 0.0573(12) Uani 1.000000 .
H108 H 1.3082(3) 0.0591(2) 0.8514(2) 0.0687(14) Uiso 1.000000 R
C113 C 0.6559(3) 0.0770(2) 0.91933(19) 0.0554(12) Uani 1.000000 .
H113 H 0.6084(3) 0.0317(2) 0.91030(19) 0.0665(14) Uiso 1.000000 R
C122 C 1.1764(4) 0.1086(3) 0.9810(2) 0.0798(15) Uani 1.000000 .
H122 H 1.1885(4) 0.1158(3) 1.0278(2) 0.0957(18) Uiso 1.000000 R
C123 C 1.2639(3) 0.0851(2) 0.9442(2) 0.0713(14) Uani 1.000000 .
H123 H 1.3363(3) 0.0758(2) 0.9657(2) 0.0855(16) Uiso 1.000000 R
F30 F 0.5831(2) 0.06750(13) 0.14453(13) 0.0847(8) Uani 1.000000 .
F70 F 0.3910(2) 0.12191(16) 0.10727(13) 0.0951(9) Uani 1.000000 .
C73 C 0.5987(5) 0.2833(2) 0.1534(2) 0.0693(15) Uani 1.000000 .
H73 H 0.6027(5) 0.3340(2) 0.1557(2) 0.0831(18) Uiso 1.000000 R
C101 C 0.4922(3) 0.1669(3) 0.12788(19) 0.0464(10) Uani 1.000000 .
C102 C 0.5894(4) 0.1407(2) 0.14761(19) 0.0421(10) Uani 1.000000 .
C106 C 0.4943(4) 0.2401(3) 0.1308(2) 0.0599(13) Uani 1.000000 .
H106 H 0.4249(4) 0.2598(3) 0.1174(2) 0.0718(15) Uiso 1.000000 R
C114 C 0.6937(4) 0.1825(3) 0.1705(2) 0.0659(13) Uani 1.000000 .
H114 H 0.7621(4) 0.1623(3) 0.1846(2) 0.0791(15) Uiso 1.000000 R
C120 C 0.6978(5) 0.2551(3) 0.1727(2) 0.0701(14) Uani 1.000000 .
H120 H 0.7703(5) 0.2859(3) 0.1879(2) 0.0841(16) Uiso 1.000000 R
F86 F 0.2342(2) 0.26522(16) 0.17694(13) 0.1061(9) Uani 1.000000 .
F96 F 0.0327(2) 0.26845(15) 0.10297(14) 0.1038(10) Uani 1.000000 .
C103 C 0.1479(4) 0.2081(3) 0.1617(2) 0.0573(12) Uani 1.000000 .
C112 C -0.0449(4) 0.1550(3) 0.1056(2) 0.0678(13) Uani 1.000000 .
H112 H -0.1171(4) 0.1559(3) 0.0781(2) 0.0813(15) Uiso 1.000000 R
C116 C 0.0450(4) 0.2110(2) 0.1250(2) 0.0549(12) Uani 1.000000 .
C117 C 0.0781(5) 0.0980(3) 0.1676(3) 0.0740(15) Uani 1.000000 .
H117 H 0.0897(5) 0.0586(3) 0.1837(3) 0.0888(18) Uiso 1.000000 R
C118 C -0.0261(5) 0.0971(3) 0.1279(3) 0.0760(15) Uani 1.000000 .
H118 H -0.0858(5) 0.0567(3) 0.1156(3) 0.0912(17) Uiso 1.000000 R
C121 C 0.1662(4) 0.1542(3) 0.1847(2) 0.0742(15) Uani 1.000000 .
H121 H 0.2388(4) 0.1546(3) 0.2125(2) 0.0890(18) Uiso 1.000000 R
F100 F 0.7903(3) 0.24062(16) 0.56114(14) 0.1147(11) Uani 1.000000 .
C105 C 0.7752(5) 0.2929(3) 0.5323(2) 0.0587(12) Uani 1.000000 .
C109 C 0.7373(8) 0.3855(4) 0.4673(4) 0.112(3) Uani 1.000000 .
H109 H 0.7230(8) 0.4171(4) 0.4428(4) 0.135(3) Uiso 1.000000 R
F110 F 0.6024(3) 0.21889(18) 0.47122(18) 0.1332(12) Uani 1.000000 .
C111 C 0.6798(4) 0.2823(3) 0.4848(3) 0.0684(14) Uani 1.000000 .
C115 C 0.8397(6) 0.4010(3) 0.5176(4) 0.103(2) Uani 1.000000 .
H115 H 0.8945(6) 0.4438(3) 0.5287(4) 0.124(3) Uiso 1.000000 R
C119 C 0.8579(4) 0.3516(4) 0.5506(2) 0.0798(16) Uani 1.000000 .
H119 H 0.9259(4) 0.3590(4) 0.5846(2) 0.0958(19) Uiso 1.000000 R
C124 C 0.6570(6) 0.3237(4) 0.4535(3) 0.112(3) Uani 1.000000 .
H124 H 0.5864(6) 0.3136(4) 0.4208(3) 0.135(3) Uiso 1.000000 R
H65a H 0.684(2) 0.1266(15) 0.7608(14) 0.030(8) Uiso 1.000000 .
H75a H 0.1373(18) 0.3781(13) 0.6493(12) 0.011(7) Uiso 1.000000 .
H65b H 0.643(2) 0.0883(13) 0.6660(13) 0.021(7) Uiso 1.000000 .
H75b H 0.1602(18) 0.4162(12) 0.7442(12) 0.011(6) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C28 P1 N12 116.20(13) . . ?
C45 P1 N12 121.83(13) . . ?
C45 P1 C28 103.47(13) . . ?
C51 P1 N12 100.81(13) . . ?
C51 P1 C28 106.19(13) . . ?
C51 P1 C45 107.11(14) . . ?
C20 P2 N10 111.48(12) . . ?
C27 P2 N10 110.24(13) . . ?
C27 P2 C20 106.76(14) . . ?
C36 P2 N10 115.90(13) . . ?
C36 P2 C20 106.71(13) . . ?
C36 P2 C27 105.18(13) . . ?
N12 N10 P2 105.06(16) . . ?
B75 N10 P2 132.9(2) . . ?
B75 N10 N12 121.9(2) . . ?
N10 N12 P1 123.85(17) . . ?
C20 C19 H19 119.52(18) . . ?
C26 C19 H19 119.52(18) . . ?
C26 C19 C20 121.0(3) . . ?
C19 C20 P2 117.3(2) . . ?
C34 C20 P2 124.0(2) . . ?
C34 C20 C19 118.7(3) . . ?
C53 C24 C37 111.8(3) . . ?
B75 C24 C37 128.3(3) . . ?
B75 C24 C53 119.9(3) . . ?
C42 C25 F11 120.0(3) . . ?
C53 C25 F11 121.2(3) . . ?
C53 C25 C42 118.8(3) . . ?
H26 C26 C19 120.11(18) . . ?
C62 C26 C19 119.8(3) . . ?
C62 C26 H26 120.11(19) . . ?
C83 C27 P2 120.1(3) . . ?
C94 C27 P2 121.2(3) . . ?
C94 C27 C83 118.5(3) . . ?
C40 C28 P1 121.9(2) . . ?
C43 C28 P1 119.7(2) . . ?
C43 C28 C40 118.3(3) . . ?
C37 C32 F5 120.5(3) . . ?
C42 C32 F5 119.0(3) . . ?
C42 C32 C37 120.5(3) . . ?
H34 C34 C20 119.89(18) . . ?
C74 C34 C20 120.2(3) . . ?
C74 C34 H34 119.89(18) . . ?
C39 C36 P2 122.8(2) . . ?
C64 C36 P2 118.6(2) . . ?
C64 C36 C39 118.6(3) . . ?
C24 C37 F3 119.8(3) . . ?
C32 C37 F3 115.6(3) . . ?
C32 C37 C24 124.6(3) . . ?
H39 C39 C36 119.82(16) . . ?
C57 C39 C36 120.4(3) . . ?
C57 C39 H39 119.82(19) . . ?
H40 C40 C28 119.76(17) . . ?
C55 C40 C28 120.5(3) . . ?
C55 C40 H40 119.76(19) . . ?
C44 C41 H41 119.8(2) . . ?
C66 C41 H41 119.8(2) . . ?
C66 C41 C44 120.3(3) . . ?
C25 C42 F9 120.8(3) . . ?
C32 C42 F9 121.0(3) . . ?
C32 C42 C25 118.2(3) . . ?
H43 C43 C28 119.34(18) . . ?
C79 C43 C28 121.3(3) . . ?
C79 C43 H43 119.3(2) . . ?
H44 C44 C41 119.8(2) . . ?
C45 C44 C41 120.5(3) . . ?
C45 C44 H44 119.76(18) . . ?
C44 C45 P1 120.1(2) . . ?
C47 C45 P1 121.7(2) . . ?
C47 C45 C44 118.2(3) . . ?
C51 C46 H46 119.94(17) . . ?
C84 C46 H46 119.94(19) . . ?
C84 C46 C51 120.1(3) . . ?
H47 C47 C45 119.61(18) . . ?
C63 C47 C45 120.8(3) . . ?
C63 C47 H47 119.6(2) . . ?
C57 C50 H50 120.13(19) . . ?
C91 C50 H50 120.13(18) . . ?
C91 C50 C57 119.7(3) . . ?
C46 C51 P1 123.0(2) . . ?
C77 C51 P1 118.5(2) . . ?
C77 C51 C46 118.5(3) . . ?
C24 C53 F2 118.8(3) . . ?
C25 C53 F2 115.2(3) . . ?
C25 C53 C24 126.1(3) . . ?
H55 C55 C40 119.98(19) . . ?
C71 C55 C40 120.0(3) . . ?
C71 C55 H55 119.98(19) . . ?
C50 C57 C39 120.8(3) . . ?
H57 C57 C39 119.59(19) . . ?
H57 C57 C50 119.59(19) . . ?
H62 C62 C26 119.97(19) . . ?
C74 C62 C26 120.1(3) . . ?
C74 C62 H62 119.97(19) . . ?
H63 C63 C47 119.8(2) . . ?
C66 C63 C47 120.4(3) . . ?
C66 C63 H63 119.8(2) . . ?
H64 C64 C36 119.68(18) . . ?
C91 C64 C36 120.6(3) . . ?
C91 C64 H64 119.7(2) . . ?
C63 C66 C41 119.8(3) . . ?
H66 C66 C41 120.1(2) . . ?
H66 C66 C63 120.1(2) . . ?
H71 C71 C55 120.03(19) . . ?
C79 C71 C55 119.9(3) . . ?
C79 C71 H71 120.0(2) . . ?
C62 C74 C34 120.2(3) . . ?
H74 C74 C34 119.88(18) . . ?
H74 C74 C62 119.88(19) . . ?
C24 B75 N10 115.4(3) . . ?
H75a B75 N10 110.7(11) . . ?
H75a B75 C24 107.8(11) . . ?
H75b B75 N10 108.1(11) . . ?
H75b B75 C24 107.1(11) . . ?
H75b B75 H75a 107.4(16) . . ?
H77 C77 C51 119.55(18) . . ?
C88 C77 C51 120.9(3) . . ?
C88 C77 H77 119.5(2) . . ?
C71 C79 C43 119.9(3) . . ?
H79 C79 C43 120.0(2) . . ?
H79 C79 C71 120.0(2) . . ?
C84 C81 H81 119.9(2) . . ?
C88 C81 H81 119.87(19) . . ?
C88 C81 C84 120.3(3) . . ?
H83 C83 C27 119.72(19) . . ?
C87 C83 C27 120.6(3) . . ?
C87 C83 H83 119.7(2) . . ?
C81 C84 C46 120.5(3) . . ?
H84 C84 C46 119.75(19) . . ?
H84 C84 C81 119.8(2) . . ?
H87 C87 C83 119.9(2) . . ?
C93 C87 C83 120.2(4) . . ?
C93 C87 H87 119.9(2) . . ?
C81 C88 C77 119.7(3) . . ?
H88 C88 C77 120.1(2) . . ?
H88 C88 C81 120.14(19) . . ?
C64 C91 C50 119.8(3) . . ?
H91 C91 C50 120.08(18) . . ?
H91 C91 C64 120.1(2) . . ?
H93 C93 C87 119.9(2) . . ?
C99 C93 C87 120.2(4) . . ?
C99 C93 H93 119.9(2) . . ?
H94 C94 C27 120.0(2) . . ?
C99 C94 C27 120.0(3) . . ?
C99 C94 H94 120.0(2) . . ?
C94 C99 C93 120.5(4) . . ?
H99 C99 C93 119.7(2) . . ?
H99 C99 C94 119.7(2) . . ?
C17 P3 N7 116.97(13) . . ?
C21 P3 N7 111.55(12) . . ?
C21 P3 C17 106.53(13) . . ?
C33 P3 N7 107.97(12) . . ?
C33 P3 C17 105.44(14) . . ?
C33 P3 C21 107.91(13) . . ?
C35 P4 N15 116.45(13) . . ?
C54 P4 N15 121.87(13) . . ?
C54 P4 C35 103.28(14) . . ?
C78 P4 N15 100.92(14) . . ?
C78 P4 C35 107.52(15) . . ?
C78 P4 C54 105.64(15) . . ?
N15 N7 P3 106.29(16) . . ?
B65 N7 P3 129.9(2) . . ?
B65 N7 N15 123.7(2) . . ?
C22 C14 F4 120.5(3) . . ?
C60 C14 F4 115.6(3) . . ?
C60 C14 C22 123.9(3) . . ?
N7 N15 P4 122.79(18) . . ?
C22 C16 F1 119.0(3) . . ?
C31 C16 F1 115.3(3) . . ?
C31 C16 C22 125.7(3) . . ?
C29 C17 P3 123.1(2) . . ?
C85 C17 P3 117.9(2) . . ?
C85 C17 C29 118.9(3) . . ?
C21 C18 H18 119.71(16) . . ?
C49 C18 H18 119.71(18) . . ?
C49 C18 C21 120.6(3) . . ?
C18 C21 P3 117.4(2) . . ?
C58 C21 P3 123.2(2) . . ?
C58 C21 C18 119.2(3) . . ?
C16 C22 C14 112.5(3) . . ?
B65 C22 C14 128.2(3) . . ?
B65 C22 C16 119.2(3) . . ?
C33 C23 H23 120.12(18) . . ?
C76 C23 H23 120.1(2) . . ?
C76 C23 C33 119.8(3) . . ?
H29 C29 C17 119.83(18) . . ?
C59 C29 C17 120.3(3) . . ?
C59 C29 H29 119.8(2) . . ?
C16 C31 F13 121.4(3) . . ?
C52 C31 F13 120.0(3) . . ?
C52 C31 C16 118.7(3) . . ?
C23 C33 P3 122.5(2) . . ?
C38 C33 P3 118.0(2) . . ?
C38 C33 C23 119.5(3) . . ?
C48 C35 P4 123.4(2) . . ?
C95 C35 P4 118.6(2) . . ?
C95 C35 C48 118.0(3) . . ?
H38 C38 C33 119.74(18) . . ?
C82 C38 C33 120.5(3) . . ?
C82 C38 H38 119.7(2) . . ?
H48 C48 C35 119.11(18) . . ?
C69 C48 C35 121.8(3) . . ?
C69 C48 H48 119.1(2) . . ?
H49 C49 C18 120.06(18) . . ?
C67 C49 C18 119.9(3) . . ?
C67 C49 H49 120.06(19) . . ?
C31 C52 F8 120.4(3) . . ?
C60 C52 F8 120.8(3) . . ?
C60 C52 C31 118.8(3) . . ?
C61 C54 P4 120.1(2) . . ?
C89 C54 P4 121.0(3) . . ?
C89 C54 C61 118.8(3) . . ?
C61 C56 H56 120.2(2) . . ?
C104 C56 H56 120.2(2) . . ?
C104 C56 C61 119.6(3) . . ?
H58 C58 C21 119.99(18) . . ?
C92 C58 C21 120.0(3) . . ?
C92 C58 H58 119.99(19) . . ?
H59 C59 C29 119.7(2) . . ?
C72 C59 C29 120.5(3) . . ?
C72 C59 H59 119.7(2) . . ?
C14 C60 F6 119.9(3) . . ?
C52 C60 F6 119.8(3) . . ?
C52 C60 C14 120.3(3) . . ?
C56 C61 C54 120.5(3) . . ?
H61 C61 C54 119.75(18) . . ?
H61 C61 C56 119.7(2) . . ?
C22 B65 N7 116.3(3) . . ?
H65a B65 N7 106.0(12) . . ?
H65a B65 C22 107.9(12) . . ?
H65b B65 N7 110.6(12) . . ?
H65b B65 C22 107.3(12) . . ?
H65b B65 H65a 108.6(18) . . ?
H67 C67 C49 119.96(19) . . ?
C92 C67 C49 120.1(3) . . ?
C92 C67 H67 119.96(18) . . ?
C78 C68 H68 119.3(2) . . ?
C108 C68 H68 119.3(2) . . ?
C108 C68 C78 121.5(3) . . ?
H69 C69 C48 120.5(2) . . ?
C107 C69 C48 118.9(3) . . ?
C107 C69 H69 120.5(2) . . ?
H72 C72 C59 120.1(2) . . ?
C97 C72 C59 119.8(3) . . ?
C97 C72 H72 120.12(19) . . ?
H76 C76 C23 119.8(2) . . ?
C80 C76 C23 120.4(3) . . ?
C80 C76 H76 119.8(2) . . ?
C68 C78 P4 120.2(3) . . ?
C98 C78 P4 121.9(3) . . ?
C98 C78 C68 117.9(3) . . ?
H80 C80 C76 120.0(2) . . ?
C82 C80 C76 119.9(3) . . ?
C82 C80 H80 120.0(2) . . ?
C80 C82 C38 119.9(3) . . ?
H82 C82 C38 120.1(2) . . ?
H82 C82 C80 120.1(2) . . ?
H85 C85 C17 119.71(18) . . ?
C97 C85 C17 120.6(3) . . ?
C97 C85 H85 119.7(2) . . ?
H89 C89 C54 119.7(2) . . ?
C90 C89 C54 120.6(3) . . ?
C90 C89 H89 119.7(2) . . ?
H90 C90 C89 119.7(2) . . ?
C104 C90 C89 120.5(3) . . ?
C104 C90 H90 119.7(2) . . ?
C67 C92 C58 120.2(3) . . ?
H92 C92 C58 119.88(19) . . ?
H92 C92 C67 119.88(18) . . ?
H95 C95 C35 119.69(19) . . ?
C113 C95 C35 120.6(3) . . ?
C113 C95 H95 119.7(2) . . ?
C85 C97 C72 119.9(3) . . ?
H97 C97 C72 120.06(19) . . ?
H97 C97 C85 120.1(2) . . ?
H98 C98 C78 119.7(2) . . ?
C122 C98 C78 120.7(3) . . ?
C122 C98 H98 119.7(2) . . ?
C90 C104 C56 120.0(3) . . ?
H104 C104 C56 120.0(2) . . ?
H104 C104 C90 120.0(2) . . ?
H107 C107 C69 119.7(2) . . ?
C113 C107 C69 120.5(3) . . ?
C113 C107 H107 119.7(2) . . ?
H108 C108 C68 120.1(2) . . ?
C123 C108 C68 119.7(3) . . ?
C123 C108 H108 120.1(2) . . ?
C107 C113 C95 120.1(3) . . ?
H113 C113 C95 119.9(2) . . ?
H113 C113 C107 119.9(2) . . ?
H122 C122 C98 120.1(2) . . ?
C123 C122 C98 119.8(4) . . ?
C123 C122 H122 120.1(2) . . ?
C122 C123 C108 120.5(4) . . ?
H123 C123 C108 119.8(2) . . ?
H123 C123 C122 119.8(2) . . ?
C106 C73 H73 119.5(3) . . ?
C120 C73 H73 119.5(3) . . ?
C120 C73 C106 121.0(4) . . ?
C102 C101 F70 119.2(4) . . ?
C106 C101 F70 120.4(4) . . ?
C106 C101 C102 120.3(4) . . ?
C101 C102 F30 118.3(4) . . ?
C114 C102 F30 118.6(4) . . ?
C114 C102 C101 123.1(4) . . ?
C101 C106 C73 117.7(4) . . ?
H106 C106 C73 121.1(3) . . ?
H106 C106 C101 121.1(3) . . ?
H114 C114 C102 121.3(3) . . ?
C120 C114 C102 117.5(4) . . ?
C120 C114 H114 121.3(3) . . ?
C114 C120 C73 120.4(4) . . ?
H120 C120 C73 119.8(3) . . ?
H120 C120 C114 119.8(3) . . ?
C116 C103 F86 117.5(5) . . ?
C121 C103 F86 120.2(5) . . ?
C121 C103 C116 122.3(4) . . ?
C116 C112 H112 121.5(3) . . ?
C118 C112 H112 121.5(3) . . ?
C118 C112 C116 116.9(4) . . ?
C103 C116 F96 118.9(5) . . ?
C112 C116 F96 119.6(5) . . ?
C112 C116 C103 121.4(4) . . ?
C118 C117 H117 119.4(3) . . ?
C121 C117 H117 119.4(3) . . ?
C121 C117 C118 121.2(5) . . ?
C117 C118 C112 119.9(4) . . ?
H118 C118 C112 120.0(3) . . ?
H118 C118 C117 120.0(3) . . ?
C117 C121 C103 118.2(5) . . ?
H121 C121 C103 120.9(3) . . ?
H121 C121 C117 120.9(3) . . ?
C111 C105 F100 118.4(6) . . ?
C119 C105 F100 119.9(6) . . ?
C119 C105 C111 121.6(5) . . ?
C115 C109 H109 120.1(5) . . ?
C124 C109 H109 120.1(5) . . ?
C124 C109 C115 119.8(7) . . ?
F110 C111 C105 115.0(6) . . ?
C124 C111 C105 125.0(6) . . ?
C124 C111 F110 120.1(7) . . ?
H115 C115 C109 121.1(5) . . ?
C119 C115 C109 117.8(6) . . ?
C119 C115 H115 121.1(4) . . ?
C115 C119 C105 117.2(5) . . ?
H119 C119 C105 121.4(4) . . ?
H119 C119 C115 121.4(4) . . ?
C111 C124 C109 118.5(7) . . ?
H124 C124 C109 120.7(5) . . ?
H124 C124 C111 120.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N12 1.590(2) . ?
P1 C28 1.821(3) . ?
P1 C45 1.807(3) . ?
P1 C51 1.810(3) . ?
P2 N10 1.619(2) . ?
P2 C20 1.795(3) . ?
P2 C27 1.798(3) . ?
P2 C36 1.807(3) . ?
F2 C53 1.363(3) . ?
F3 C37 1.354(3) . ?
F5 C32 1.350(3) . ?
F9 C42 1.335(3) . ?
N10 N12 1.453(3) . ?
N10 B75 1.553(4) . ?
F11 C25 1.344(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C26 1.369(4) . ?
C20 C34 1.383(4) . ?
C24 C37 1.389(4) . ?
C24 C53 1.392(4) . ?
C24 B75 1.636(4) . ?
C25 C42 1.381(4) . ?
C25 C53 1.369(4) . ?
C26 H26 0.9500 . ?
C26 C62 1.376(4) . ?
C27 C83 1.386(4) . ?
C27 C94 1.382(4) . ?
C28 C40 1.394(4) . ?
C28 C43 1.383(4) . ?
C32 C37 1.372(4) . ?
C32 C42 1.370(4) . ?
C34 H34 0.9500 . ?
C34 C74 1.379(4) . ?
C36 C39 1.387(4) . ?
C36 C64 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C57 1.376(4) . ?
C40 H40 0.9500 . ?
C40 C55 1.386(4) . ?
C41 H41 0.9500 . ?
C41 C44 1.385(4) . ?
C41 C66 1.378(4) . ?
C43 H43 0.9500 . ?
C43 C79 1.378(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C45 C47 1.392(4) . ?
C46 H46 0.9500 . ?
C46 C51 1.391(4) . ?
C46 C84 1.387(4) . ?
C47 H47 0.9500 . ?
C47 C63 1.382(4) . ?
C50 H50 0.9500 . ?
C50 C57 1.377(4) . ?
C50 C91 1.372(4) . ?
C51 C77 1.391(4) . ?
C55 H55 0.9500 . ?
C55 C71 1.380(4) . ?
C57 H57 0.9500 . ?
C62 H62 0.9500 . ?
C62 C74 1.377(4) . ?
C63 H63 0.9500 . ?
C63 C66 1.367(4) . ?
C64 H64 0.9500 . ?
C64 C91 1.391(4) . ?
C66 H66 0.9500 . ?
C71 H71 0.9500 . ?
C71 C79 1.378(4) . ?
C74 H74 0.9500 . ?
B75 H75a 1.14(2) . ?
B75 H75b 1.15(2) . ?
C77 H77 0.9500 . ?
C77 C88 1.383(4) . ?
C79 H79 0.9500 . ?
C81 H81 0.9500 . ?
C81 C84 1.368(4) . ?
C81 C88 1.375(4) . ?
C83 H83 0.9500 . ?
C83 C87 1.381(4) . ?
C84 H84 0.9500 . ?
C87 H87 0.9500 . ?
C87 C93 1.363(5) . ?
C88 H88 0.9500 . ?
C91 H91 0.9500 . ?
C93 H93 0.9500 . ?
C93 C99 1.355(5) . ?
C94 H94 0.9500 . ?
C94 C99 1.392(5) . ?
C99 H99 0.9500 . ?
P3 N7 1.616(2) . ?
P3 C17 1.811(3) . ?
P3 C21 1.804(3) . ?
P3 C33 1.791(3) . ?
P4 N15 1.595(2) . ?
P4 C35 1.815(3) . ?
P4 C54 1.809(3) . ?
P4 C78 1.796(3) . ?
F1 C16 1.363(3) . ?
F4 C14 1.361(3) . ?
F6 C60 1.356(3) . ?
N7 N15 1.448(3) . ?
N7 B65 1.548(4) . ?
F8 C52 1.346(3) . ?
F13 C31 1.350(3) . ?
C14 C22 1.384(4) . ?
C14 C60 1.373(4) . ?
C16 C22 1.382(4) . ?
C16 C31 1.369(4) . ?
C17 C29 1.373(4) . ?
C17 C85 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C21 1.378(4) . ?
C18 C49 1.381(4) . ?
C21 C58 1.389(4) . ?
C22 B65 1.641(4) . ?
C23 H23 0.9500 . ?
C23 C33 1.382(4) . ?
C23 C76 1.394(4) . ?
C29 H29 0.9500 . ?
C29 C59 1.384(4) . ?
C31 C52 1.369(4) . ?
C33 C38 1.394(4) . ?
C35 C48 1.381(4) . ?
C35 C95 1.389(4) . ?
C38 H38 0.9500 . ?
C38 C82 1.381(4) . ?
C48 H48 0.9500 . ?
C48 C69 1.384(4) . ?
C49 H49 0.9500 . ?
C49 C67 1.370(4) . ?
C52 C60 1.363(4) . ?
C54 C61 1.389(4) . ?
C54 C89 1.393(4) . ?
C56 H56 0.9500 . ?
C56 C61 1.390(4) . ?
C56 C104 1.387(4) . ?
C58 H58 0.9500 . ?
C58 C92 1.376(4) . ?
C59 H59 0.9500 . ?
C59 C72 1.371(4) . ?
C61 H61 0.9500 . ?
B65 H65a 1.15(3) . ?
B65 H65b 1.13(2) . ?
C67 H67 0.9500 . ?
C67 C92 1.378(4) . ?
C68 H68 0.9500 . ?
C68 C78 1.396(4) . ?
C68 C108 1.375(4) . ?
C69 H69 0.9500 . ?
C69 C107 1.380(4) . ?
C72 H72 0.9500 . ?
C72 C97 1.377(4) . ?
C76 H76 0.9500 . ?
C76 C80 1.379(4) . ?
C78 C98 1.391(4) . ?
C80 H80 0.9500 . ?
C80 C82 1.384(4) . ?
C82 H82 0.9500 . ?
C85 H85 0.9500 . ?
C85 C97 1.381(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.369(4) . ?
C90 H90 0.9500 . ?
C90 C104 1.378(5) . ?
C92 H92 0.9500 . ?
C95 H95 0.9500 . ?
C95 C113 1.386(4) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C98 C122 1.393(5) . ?
C104 H104 0.9500 . ?
C107 H107 0.9500 . ?
C107 C113 1.364(4) . ?
C108 H108 0.9500 . ?
C108 C123 1.375(5) . ?
C113 H113 0.9500 . ?
C122 H122 0.9500 . ?
C122 C123 1.375(5) . ?
C123 H123 0.9500 . ?
F30 C102 1.373(4) . ?
F70 C101 1.344(4) . ?
C73 H73 0.9500 . ?
C73 C106 1.356(5) . ?
C73 C120 1.358(5) . ?
C101 C102 1.323(5) . ?
C101 C106 1.374(5) . ?
C102 C114 1.342(5) . ?
C106 H106 0.9500 . ?
C114 H114 0.9500 . ?
C114 C120 1.368(5) . ?
C120 H120 0.9500 . ?
F86 C103 1.366(4) . ?
F96 C116 1.362(4) . ?
C103 C116 1.337(5) . ?
C103 C121 1.320(5) . ?
C112 H112 0.9500 . ?
C112 C116 1.367(5) . ?
C112 C118 1.382(5) . ?
C117 H117 0.9500 . ?
C117 C118 1.359(6) . ?
C117 C121 1.362(6) . ?
C118 H118 0.9500 . ?
C121 H121 0.9500 . ?
F100 C105 1.372(4) . ?
C105 C111 1.331(6) . ?
C105 C119 1.348(6) . ?
C109 H109 0.9500 . ?
C109 C115 1.408(8) . ?
C109 C124 1.391(8) . ?
F110 C111 1.396(5) . ?
C111 C124 1.239(6) . ?
C115 H115 0.9500 . ?
C115 C119 1.396(7) . ?
C119 H119 0.9500 . ?
C124 H124 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N12 N10 P2 -122.69(18) . . . . ?
P1 N12 N10 B75 62.0(3) . . . . ?
P1 C28 C40 C55 178.0(2) . . . . ?
P1 C28 C43 C79 -178.4(2) . . . . ?
P1 C45 C44 C41 179.5(2) . . . . ?
P1 C45 C47 C63 179.5(2) . . . . ?
P1 C51 C46 C84 -179.7(3) . . . . ?
P1 C51 C77 C88 179.9(3) . . . . ?
P2 N10 B75 C24 -103.9(3) . . . . ?
P2 C20 C19 C26 176.4(2) . . . . ?
P2 C20 C34 C74 -176.7(3) . . . . ?
P2 C27 C83 C87 176.1(2) . . . . ?
P2 C27 C94 C99 -175.6(3) . . . . ?
P2 C36 C39 C57 -179.8(3) . . . . ?
P2 C36 C64 C91 -179.4(2) . . . . ?
F2 C53 C24 C37 179.5(3) . . . . ?
F2 C53 C24 B75 1.6(3) . . . . ?
F2 C53 C25 F11 -0.2(3) . . . . ?
F2 C53 C25 C42 -179.5(3) . . . . ?
F3 C37 C24 C53 -179.7(3) . . . . ?
F3 C37 C24 B75 -2.1(4) . . . . ?
F3 C37 C32 F5 0.5(3) . . . . ?
F3 C37 C32 C42 179.4(3) . . . . ?
F5 C32 C37 C24 -179.7(3) . . . . ?
F5 C32 C42 F9 0.1(3) . . . . ?
F5 C32 C42 C25 179.7(3) . . . . ?
F9 C42 C25 F11 -0.2(3) . . . . ?
F9 C42 C25 C53 179.1(3) . . . . ?
F9 C42 C32 C37 -178.8(3) . . . . ?
N10 P2 C20 C19 55.12(18) . . . . ?
N10 P2 C20 C34 -126.9(2) . . . . ?
N10 P2 C27 C83 55.40(19) . . . . ?
N10 P2 C27 C94 -129.6(2) . . . . ?
N10 P2 C36 C39 13.29(19) . . . . ?
N10 P2 C36 C64 -166.8(2) . . . . ?
N10 N12 P1 C28 -83.5(2) . . . . ?
N10 N12 P1 C45 44.2(3) . . . . ?
N10 N12 P1 C51 162.3(2) . . . . ?
N10 B75 C24 C37 22.6(4) . . . . ?
N10 B75 C24 C53 -159.9(3) . . . . ?
F11 C25 C42 C32 -179.8(3) . . . . ?
F11 C25 C53 C24 179.5(3) . . . . ?
N12 P1 C28 C40 170.5(2) . . . . ?
N12 P1 C28 C43 -12.70(18) . . . . ?
N12 P1 C45 C44 -68.51(19) . . . . ?
N12 P1 C45 C47 111.1(2) . . . . ?
N12 P1 C51 C46 132.6(2) . . . . ?
N12 P1 C51 C77 -47.64(19) . . . . ?
N12 N10 P2 C20 70.59(19) . . . . ?
N12 N10 P2 C27 -171.02(17) . . . . ?
N12 N10 P2 C36 -51.7(2) . . . . ?
N12 N10 B75 C24 70.0(3) . . . . ?
C19 C20 P2 C27 -65.3(2) . . . . ?
C19 C20 P2 C36 -177.4(2) . . . . ?
C19 C20 C34 C74 1.2(3) . . . . ?
C19 C26 C62 C74 1.2(3) . . . . ?
C20 P2 N10 B75 -114.8(2) . . . . ?
C20 P2 C27 C83 176.6(2) . . . . ?
C20 P2 C27 C94 -8.34(19) . . . . ?
C20 P2 C36 C39 -111.5(2) . . . . ?
C20 P2 C36 C64 68.3(2) . . . . ?
C20 C19 C26 C62 0.4(3) . . . . ?
C20 C34 C74 C62 0.4(3) . . . . ?
C24 C37 C32 C42 -0.8(4) . . . . ?
C24 C53 C25 C42 0.2(4) . . . . ?
C25 C42 C32 C37 0.8(4) . . . . ?
C25 C53 C24 C37 -0.2(4) . . . . ?
C25 C53 C24 B75 -178.1(3) . . . . ?
C26 C19 C20 C34 -1.6(3) . . . . ?
C26 C62 C74 C34 -1.7(4) . . . . ?
C27 P2 N10 B75 3.6(2) . . . . ?
C27 P2 C20 C34 112.6(2) . . . . ?
C27 P2 C36 C39 135.3(2) . . . . ?
C27 P2 C36 C64 -44.8(2) . . . . ?
C27 C83 C87 C93 -0.3(4) . . . . ?
C27 C94 C99 C93 -0.7(4) . . . . ?
C28 P1 C45 C44 64.58(18) . . . . ?
C28 P1 C45 C47 -115.81(19) . . . . ?
C28 P1 C51 C46 11.06(19) . . . . ?
C28 P1 C51 C77 -169.2(2) . . . . ?
C28 C40 C55 C71 -0.4(3) . . . . ?
C28 C43 C79 C71 0.9(3) . . . . ?
C32 C37 C24 C53 0.5(4) . . . . ?
C32 C37 C24 B75 178.2(3) . . . . ?
C32 C42 C25 C53 -0.5(4) . . . . ?
C34 C20 P2 C36 0.5(3) . . . . ?
C36 P2 N10 B75 122.9(2) . . . . ?
C36 P2 C27 C83 -70.2(2) . . . . ?
C36 P2 C27 C94 104.8(2) . . . . ?
C36 C39 C57 C50 -1.0(4) . . . . ?
C36 C64 C91 C50 -0.8(4) . . . . ?
C39 C36 C64 C91 0.5(3) . . . . ?
C39 C57 C50 C91 0.7(4) . . . . ?
C40 C28 P1 C45 34.3(3) . . . . ?
C40 C28 P1 C51 -78.3(3) . . . . ?
C40 C28 C43 C79 -1.5(3) . . . . ?
C40 C55 C71 C79 -0.1(3) . . . . ?
C41 C44 C45 C47 -0.1(3) . . . . ?
C41 C66 C63 C47 -1.3(3) . . . . ?
C43 C28 P1 C45 -148.9(2) . . . . ?
C43 C28 P1 C51 98.4(2) . . . . ?
C43 C28 C40 C55 1.2(3) . . . . ?
C43 C79 C71 C55 -0.1(4) . . . . ?
C44 C41 C66 C63 0.3(3) . . . . ?
C44 C45 P1 C51 176.5(2) . . . . ?
C44 C45 C47 C63 -0.9(3) . . . . ?
C45 P1 C51 C46 -99.0(2) . . . . ?
C45 P1 C51 C77 80.72(19) . . . . ?
C45 C44 C41 C66 0.4(3) . . . . ?
C45 C47 C63 C66 1.6(3) . . . . ?
C46 C51 C77 C88 -0.4(4) . . . . ?
C46 C84 C81 C88 0.2(4) . . . . ?
C47 C45 P1 C51 -3.9(3) . . . . ?
C51 C46 C84 C81 -0.5(4) . . . . ?
C51 C77 C88 C81 0.1(4) . . . . ?
C57 C39 C36 C64 0.4(4) . . . . ?
C57 C50 C91 C64 0.1(4) . . . . ?
C77 C51 C46 C84 0.6(3) . . . . ?
C77 C88 C81 C84 -0.0(4) . . . . ?
C83 C27 C94 C99 -0.5(3) . . . . ?
C83 C87 C93 C99 -0.8(4) . . . . ?
C87 C83 C27 C94 1.0(4) . . . . ?
C87 C93 C99 C94 1.3(4) . . . . ?
P3 N7 N15 P4 132.49(11) . . . . ?
P3 N7 B65 C22 98.3(3) . . . . ?
P3 C17 C29 C59 -177.4(2) . . . . ?
P3 C17 C85 C97 177.0(2) . . . . ?
P3 C21 C18 C49 -173.2(2) . . . . ?
P3 C21 C58 C92 173.1(3) . . . . ?
P3 C33 C23 C76 179.5(2) . . . . ?
P3 C33 C38 C82 -179.4(2) . . . . ?
P4 N15 N7 B65 -51.3(3) . . . . ?
P4 C35 C48 C69 179.4(3) . . . . ?
P4 C35 C95 C113 -179.9(3) . . . . ?
P4 C54 C61 C56 -178.1(2) . . . . ?
P4 C54 C89 C90 178.3(3) . . . . ?
P4 C78 C68 C108 177.9(3) . . . . ?
P4 C78 C98 C122 -177.9(3) . . . . ?
F1 C16 C22 C14 180.0(3) . . . . ?
F1 C16 C22 B65 -3.4(3) . . . . ?
F1 C16 C31 F13 0.0(3) . . . . ?
F1 C16 C31 C52 -179.9(3) . . . . ?
F4 C14 C22 C16 179.9(3) . . . . ?
F4 C14 C22 B65 3.6(4) . . . . ?
F4 C14 C60 F6 0.3(3) . . . . ?
F4 C14 C60 C52 -178.9(3) . . . . ?
F6 C60 C14 C22 -179.8(3) . . . . ?
F6 C60 C52 F8 -0.5(3) . . . . ?
F6 C60 C52 C31 179.8(3) . . . . ?
N7 P3 C17 C29 -29.46(18) . . . . ?
N7 P3 C17 C85 153.5(2) . . . . ?
N7 P3 C21 C18 -40.70(18) . . . . ?
N7 P3 C21 C58 144.3(2) . . . . ?
N7 P3 C33 C23 112.39(19) . . . . ?
N7 P3 C33 C38 -69.61(18) . . . . ?
N7 N15 P4 C35 78.2(2) . . . . ?
N7 N15 P4 C54 -49.5(2) . . . . ?
N7 N15 P4 C78 -165.8(2) . . . . ?
N7 B65 C22 C14 -6.5(4) . . . . ?
N7 B65 C22 C16 177.5(3) . . . . ?
F8 C52 C31 F13 0.4(3) . . . . ?
F8 C52 C31 C16 -179.7(3) . . . . ?
F8 C52 C60 C14 178.7(3) . . . . ?
F13 C31 C16 C22 -179.0(3) . . . . ?
F13 C31 C52 C60 -179.9(3) . . . . ?
C14 C22 C16 C31 -1.0(3) . . . . ?
C14 C60 C52 C31 -1.0(4) . . . . ?
N15 P4 C35 C48 -160.2(2) . . . . ?
N15 P4 C35 C95 19.8(2) . . . . ?
N15 P4 C54 C61 79.3(2) . . . . ?
N15 P4 C54 C89 -98.8(2) . . . . ?
N15 P4 C78 C68 44.2(2) . . . . ?
N15 P4 C78 C98 -136.9(2) . . . . ?
N15 N7 P3 C17 51.4(2) . . . . ?
N15 N7 P3 C21 -71.54(19) . . . . ?
N15 N7 P3 C33 170.06(17) . . . . ?
N15 N7 B65 C22 -77.0(3) . . . . ?
C16 C22 C14 C60 -0.0(3) . . . . ?
C16 C31 C52 C60 0.0(4) . . . . ?
C17 P3 N7 B65 -124.5(2) . . . . ?
C17 P3 C21 C18 -169.4(2) . . . . ?
C17 P3 C21 C58 15.6(2) . . . . ?
C17 P3 C33 C23 -121.87(19) . . . . ?
C17 P3 C33 C38 56.14(18) . . . . ?
C17 C29 C59 C72 1.0(3) . . . . ?
C17 C85 C97 C72 0.2(3) . . . . ?
C18 C21 P3 C33 77.7(2) . . . . ?
C18 C21 C58 C92 -1.8(3) . . . . ?
C18 C49 C67 C92 -1.5(4) . . . . ?
C21 P3 N7 B65 112.6(2) . . . . ?
C21 P3 C17 C29 96.06(19) . . . . ?
C21 P3 C17 C85 -81.04(19) . . . . ?
C21 P3 C33 C23 -8.31(18) . . . . ?
C21 P3 C33 C38 169.69(19) . . . . ?
C21 C18 C49 C67 -0.3(3) . . . . ?
C21 C58 C92 C67 0.1(4) . . . . ?
C22 C14 C60 C52 1.0(4) . . . . ?
C22 C16 C31 C52 1.1(4) . . . . ?
C23 C33 C38 C82 -1.3(3) . . . . ?
C23 C76 C80 C82 -0.7(4) . . . . ?
C29 C17 P3 C33 -149.4(2) . . . . ?
C29 C17 C85 C97 -0.3(3) . . . . ?
C29 C59 C72 C97 -1.1(4) . . . . ?
C31 C16 C22 B65 175.6(3) . . . . ?
C33 P3 N7 B65 -5.8(2) . . . . ?
C33 P3 C17 C85 33.48(18) . . . . ?
C33 P3 C21 C58 -97.2(2) . . . . ?
C33 C23 C76 C80 -0.5(3) . . . . ?
C33 C38 C82 C80 0.1(3) . . . . ?
C35 P4 C54 C61 -53.96(19) . . . . ?
C35 P4 C54 C89 127.9(2) . . . . ?
C35 P4 C78 C68 166.6(2) . . . . ?
C35 P4 C78 C98 -14.4(2) . . . . ?
C35 C48 C69 C107 -0.1(4) . . . . ?
C35 C95 C113 C107 1.1(4) . . . . ?
C38 C33 C23 C76 1.5(3) . . . . ?
C38 C82 C80 C76 0.9(3) . . . . ?
C48 C35 P4 C54 -23.9(3) . . . . ?
C48 C35 P4 C78 87.5(3) . . . . ?
C48 C35 C95 C113 0.2(4) . . . . ?
C48 C69 C107 C113 1.4(4) . . . . ?
C49 C18 C21 C58 1.9(3) . . . . ?
C49 C67 C92 C58 1.6(4) . . . . ?
C54 P4 C35 C95 156.1(2) . . . . ?
C54 P4 C78 C68 -83.6(2) . . . . ?
C54 P4 C78 C98 95.3(2) . . . . ?
C54 C61 C56 C104 0.0(3) . . . . ?
C54 C89 C90 C104 -0.5(4) . . . . ?
C56 C61 C54 C89 0.0(3) . . . . ?
C56 C104 C90 C89 0.6(4) . . . . ?
C59 C29 C17 C85 -0.3(3) . . . . ?
C59 C72 C97 C85 0.5(4) . . . . ?
C60 C14 C22 B65 -176.2(3) . . . . ?
C61 C54 P4 C78 -166.8(2) . . . . ?
C61 C54 C89 C90 0.2(3) . . . . ?
C61 C56 C104 C90 -0.3(4) . . . . ?
C68 C78 C98 C122 1.1(4) . . . . ?
C68 C108 C123 C122 -0.3(5) . . . . ?
C69 C48 C35 C95 -0.6(4) . . . . ?
C69 C107 C113 C95 -1.8(4) . . . . ?
C78 P4 C35 C95 -92.4(2) . . . . ?
C78 P4 C54 C89 15.2(2) . . . . ?
C78 C68 C108 C123 0.7(4) . . . . ?
C78 C98 C122 C123 -0.8(5) . . . . ?
C98 C78 C68 C108 -1.1(4) . . . . ?
C98 C122 C123 C108 0.4(5) . . . . ?
F30 C102 C101 F70 1.6(4) . . . . ?
F30 C102 C101 C106 179.3(3) . . . . ?
F30 C102 C114 C120 179.7(4) . . . . ?
F70 C101 C102 C114 -178.3(3) . . . . ?
F70 C101 C106 C73 178.6(4) . . . . ?
C73 C106 C101 C102 1.0(4) . . . . ?
C73 C120 C114 C102 1.1(5) . . . . ?
C101 C102 C114 C120 -0.4(4) . . . . ?
C101 C106 C73 C120 -0.3(4) . . . . ?
C106 C73 C120 C114 -0.7(5) . . . . ?
C106 C101 C102 C114 -0.6(4) . . . . ?
F86 C103 C116 F96 2.1(4) . . . . ?
F86 C103 C116 C112 177.9(4) . . . . ?
F86 C103 C121 C117 -179.3(4) . . . . ?
F96 C116 C103 C121 180.0(4) . . . . ?
F96 C116 C112 C118 178.2(4) . . . . ?
C103 C116 C112 C118 2.4(5) . . . . ?
C103 C121 C117 C118 -0.1(5) . . . . ?
C112 C116 C103 C121 -4.2(5) . . . . ?
C112 C118 C117 C121 -1.6(5) . . . . ?
C116 C103 C121 C117 2.9(5) . . . . ?
C116 C112 C118 C117 0.4(5) . . . . ?
F100 C105 C111 F110 2.2(4) . . . . ?
F100 C105 C111 C124 -178.0(4) . . . . ?
F100 C105 C119 C115 177.5(4) . . . . ?
C105 C111 C124 C109 1.4(6) . . . . ?
C105 C119 C115 C109 -0.7(5) . . . . ?
C109 C124 C111 F110 -178.7(4) . . . . ?
F110 C111 C105 C119 179.8(3) . . . . ?
C111 C105 C119 C115 -0.0(5) . . . . ?
C111 C124 C109 C115 -2.1(6) . . . . ?
C119 C105 C111 C124 -0.4(5) . . . . ?
C119 C115 C109 C124 1.8(5) . . . . ?
