#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:12:03 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573047.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_1573047
loop_
_publ_author_name
'You, Lijun'
'Roth, Daniel'
'Greb, Lutz'
_publ_section_title
;
 Structural constraint at a P-P bond: phosphinophosphination of alkenes,
 alkynes, and carbonyls by a concerted mechanism.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1716
_journal_page_last               1721
_journal_paper_doi               10.1039/d4sc06581f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C41 H42 N O P2, C24 B F20'
_chemical_formula_sum            'C65 H42 B F20 N O P2'
_chemical_formula_weight         1305.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V130 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                110.67(3)
_cell_angle_beta                 95.58(2)
_cell_angle_gamma                113.696(18)
_cell_formula_units_Z            2
_cell_length_a                   13.124(8)
_cell_length_b                   16.183(14)
_cell_length_c                   17.493(13)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.366
_cell_measurement_theta_min      2.2395
_cell_volume                     3057(4)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            118125
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.937
_diffrn_reflns_theta_min         1.875
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_recrystallization_method
'Single crystals suitable for X-ray diffraction were grown by gas phase diffusion of pentane into the CH2Cl2 solution.'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0152(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0512
_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)+(0.0764P)²+0.2456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8731
_reflns_number_total             13150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06581f2.cif
_cod_data_source_block           ly145_a_sq
_cod_depositor_comments
'Adding full bibliography for 1573045--1573053.cif.'
_cod_original_cell_volume        3056(4)
_cod_database_code               1573047
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.987
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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
P2 P 0.82957(5) 0.26121(5) 0.62914(4) 0.02466(15) Uani 1 1 d . . . . .
F1 F 0.63877(12) 0.78920(10) 0.93980(9) 0.0321(3) Uani 1 1 d . . . . .
O1 O 0.90462(15) 0.02517(12) 0.42609(11) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.92295(17) 0.19326(15) 0.48733(13) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.8371(2) 0.31923(18) 0.73915(16) 0.0261(5) Uani 1 1 d . . . . .
B1 B 0.5600(2) 0.5977(2) 0.79945(19) 0.0263(6) Uani 1 1 d . . . . .
P1 P 0.94732(6) 0.11487(5) 0.52333(4) 0.02665(16) Uani 1 1 d . . . . .
F2 F 0.51538(13) 0.85555(11) 1.03330(10) 0.0382(4) Uani 1 1 d . . . . .
C2 C 0.7416(2) 0.32632(19) 0.76273(17) 0.0308(6) Uani 1 1 d . . . . .
H2 H 0.675479 0.308355 0.720548 0.037 Uiso 1 1 calc R U . . .
F3 F 0.28173(13) 0.74386(11) 0.99206(10) 0.0353(4) Uani 1 1 d . . . . .
C3 C 0.7427(2) 0.3594(2) 0.84734(18) 0.0344(6) Uani 1 1 d . . . . .
H3 H 0.677135 0.363720 0.863230 0.041 Uiso 1 1 calc R U . . .
F4 F 0.17408(12) 0.56165(11) 0.85667(10) 0.0322(3) Uani 1 1 d . . . . .
C4 C 0.8393(2) 0.3863(2) 0.90909(18) 0.0335(6) Uani 1 1 d . . . . .
H4 H 0.840273 0.409876 0.967330 0.040 Uiso 1 1 calc R U . . .
F5 F 0.29413(12) 0.48980(10) 0.76455(9) 0.0309(3) Uani 1 1 d . . . . .
C5 C 0.9345(2) 0.3790(2) 0.88592(18) 0.0338(6) Uani 1 1 d . . . . .
H5 H 1.000451 0.397383 0.928421 0.041 Uiso 1 1 calc R U . . .
F6 F 0.45722(12) 0.44809(10) 0.86113(9) 0.0301(3) Uani 1 1 d . . . . .
C6 C 0.9339(2) 0.34480(19) 0.80095(16) 0.0294(5) Uani 1 1 d . . . . .
H6 H 0.998671 0.338898 0.785063 0.035 Uiso 1 1 calc R U . . .
F7 F 0.55846(12) 0.42170(11) 0.98374(9) 0.0325(3) Uani 1 1 d . . . . .
C7 C 0.9854(2) 0.29837(18) 0.53605(16) 0.0272(5) Uani 1 1 d . . . . .
F8 F 0.78170(13) 0.55649(12) 1.07931(10) 0.0379(4) Uani 1 1 d . . . . .
C8 C 1.0637(2) 0.36154(19) 0.50961(17) 0.0313(6) Uani 1 1 d . . . . .
H8 H 1.076234 0.335929 0.455499 0.038 Uiso 1 1 calc R U . . .
F9 F 0.90483(12) 0.70857(12) 1.03965(10) 0.0380(4) Uani 1 1 d . . . . .
C9 C 1.1241(2) 0.4630(2) 0.56295(18) 0.0345(6) Uani 1 1 d . . . . .
H9 H 1.177562 0.507177 0.544893 0.041 Uiso 1 1 calc R U . . .
F10 F 0.81278(12) 0.72905(11) 0.91138(10) 0.0334(3) Uani 1 1 d . . . . .
C10 C 1.1071(2) 0.5006(2) 0.64240(18) 0.0344(6) Uani 1 1 d . . . . .
H10 H 1.150846 0.569918 0.679077 0.041 Uiso 1 1 calc R U . . .
F11 F 0.56727(13) 0.78302(11) 0.77922(10) 0.0348(4) Uani 1 1 d . . . . .
C11 C 1.0274(2) 0.43804(18) 0.66844(17) 0.0290(5) Uani 1 1 d . . . . .
H11 H 1.015443 0.464027 0.722694 0.035 Uiso 1 1 calc R U . . .
F12 F 0.71637(15) 0.88858(12) 0.71696(11) 0.0454(4) Uani 1 1 d . . . . .
C12 C 0.9641(2) 0.33577(18) 0.61431(16) 0.0261(5) Uani 1 1 d . . . . .
F13 F 0.88287(14) 0.84076(14) 0.66471(12) 0.0509(5) Uani 1 1 d . . . . .
C13 C 0.7257(2) 0.27099(18) 0.56282(16) 0.0263(5) Uani 1 1 d . . . . .
F14 F 0.89117(14) 0.67852(14) 0.67487(11) 0.0469(4) Uani 1 1 d . . . . .
C14 C 0.7287(2) 0.3643(2) 0.58514(18) 0.0314(6) Uani 1 1 d . . . . .
H14 H 0.778228 0.418950 0.637948 0.038 Uiso 1 1 calc R U . . .
F15 F 0.74467(13) 0.57257(12) 0.73890(10) 0.0362(4) Uani 1 1 d . . . . .
C15 C 0.6586(2) 0.3763(2) 0.52950(19) 0.0356(6) Uani 1 1 d . . . . .
H15 H 0.660510 0.439387 0.544100 0.043 Uiso 1 1 calc R U . . .
F16 F 0.56327(12) 0.39432(11) 0.74677(9) 0.0320(3) Uani 1 1 d . . . . .
C16 C 0.5861(2) 0.2963(2) 0.45291(19) 0.0364(6) Uani 1 1 d . . . . .
H16 H 0.538348 0.304890 0.415131 0.044 Uiso 1 1 calc R U . . .
F17 F 0.45758(12) 0.24111(10) 0.59721(9) 0.0320(3) Uani 1 1 d . . . . .
C17 C 0.5825(2) 0.2036(2) 0.43065(18) 0.0353(6) Uani 1 1 d . . . . .
H17 H 0.531822 0.148889 0.378184 0.042 Uiso 1 1 calc R U . . .
F18 F 0.33118(13) 0.24991(10) 0.46957(9) 0.0339(3) Uani 1 1 d . . . . .
C18 C 0.6531(2) 0.1910(2) 0.48522(16) 0.0301(6) Uani 1 1 d . . . . .
H18 H 0.651916 0.128046 0.469713 0.036 Uiso 1 1 calc R U . . .
F19 F 0.31505(13) 0.42003(11) 0.49824(9) 0.0338(3) Uani 1 1 d . . . . .
C19 C 0.8561(2) 0.04653(18) 0.36456(16) 0.0262(5) Uani 1 1 d . . . . .
F20 F 0.40998(12) 0.57344(10) 0.65316(9) 0.0314(3) Uani 1 1 d . . . . .
C20 C 0.7748(2) -0.03685(19) 0.54991(18) 0.0330(6) Uani 1 1 d . . . . .
H20A H 0.712143 -0.053536 0.576948 0.050 Uiso 1 1 calc R U . . .
H20B H 0.838226 -0.043990 0.576356 0.050 Uiso 1 1 calc R U . . .
H20C H 0.745554 -0.082125 0.489079 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8186(2) 0.06945(18) 0.56118(16) 0.0272(5) Uani 1 1 d . . . . .
C25 C 0.7784(2) 0.12988(18) 0.60581(16) 0.0264(5) Uani 1 1 d . . . . .
C23 C 0.6882(2) 0.09892(18) 0.65150(17) 0.0299(6) Uani 1 1 d . . . . .
C24 C 0.5755(2) 0.08351(19) 0.62365(18) 0.0331(6) Uani 1 1 d . . . . .
H24 H 0.551864 0.085816 0.571683 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4982(2) 0.0649(2) 0.6719(2) 0.0404(7) Uani 1 1 d . . . . .
H22 H 0.422385 0.055661 0.653298 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5312(3) 0.0597(2) 0.7466(2) 0.0434(7) Uani 1 1 d . . . . .
H21 H 0.478282 0.047355 0.779491 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6417(3) 0.0724(2) 0.7738(2) 0.0432(7) Uani 1 1 d . . . . .
H27 H 0.663893 0.067599 0.824774 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7197(3) 0.0922(2) 0.72629(18) 0.0363(6) Uani 1 1 d . . . . .
H28 H 0.795337 0.101254 0.745224 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8060(2) -0.01806(18) 0.27884(16) 0.0277(5) Uani 1 1 d . . . . .
C30 C 0.7710(2) 0.02222(19) 0.22841(17) 0.0292(5) Uani 1 1 d . . . . .
H30 H 0.735996 -0.019251 0.169227 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7846(2) 0.11969(19) 0.26007(17) 0.0289(5) Uani 1 1 d . . . . .
C32 C 0.8350(2) 0.18085(19) 0.34724(16) 0.0280(5) Uani 1 1 d . . . . .
H32 H 0.845006 0.247140 0.370861 0.034 Uiso 1 1 calc R U . . .
C33 C 0.8700(2) 0.14368(18) 0.39832(16) 0.0262(5) Uani 1 1 d . . . . .
C34 C 0.7507(2) 0.16254(19) 0.20267(17) 0.0320(6) Uani 1 1 d . . . . .
C35 C 0.6860(3) 0.0847(2) 0.11116(18) 0.0444(7) Uani 1 1 d . . . . .
H35A H 0.665995 0.116094 0.077639 0.067 Uiso 1 1 calc R U . . .
H35B H 0.615060 0.030949 0.110286 0.067 Uiso 1 1 calc R U . . .
H35C H 0.735521 0.056816 0.086727 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7934(2) -0.12396(19) 0.24169(17) 0.0316(6) Uani 1 1 d . . . . .
C37 C 0.7266(3) -0.1836(2) 0.28779(19) 0.0392(7) Uani 1 1 d . . . . .
H37A H 0.716948 -0.251683 0.261835 0.059 Uiso 1 1 calc R U . . .
H37B H 0.650312 -0.186071 0.283001 0.059 Uiso 1 1 calc R U . . .
H37C H 0.769988 -0.150982 0.347971 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8613(2) 0.2458(2) 0.20214(18) 0.0340(6) Uani 1 1 d . . . . .
H38A H 0.840527 0.274900 0.166583 0.051 Uiso 1 1 calc R U . . .
H38B H 0.911302 0.217730 0.179119 0.051 Uiso 1 1 calc R U . . .
H38C H 0.902643 0.297787 0.260365 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6713(2) 0.2063(2) 0.23783(19) 0.0368(6) Uani 1 1 d . . . . .
H39A H 0.652844 0.237026 0.202945 0.055 Uiso 1 1 calc R U . . .
H39B H 0.711066 0.257003 0.296695 0.055 Uiso 1 1 calc R U . . .
H39C H 0.599564 0.152750 0.236225 0.055 Uiso 1 1 calc R U . . .
C40 C 0.9148(2) -0.1167(2) 0.25133(19) 0.0394(7) Uani 1 1 d . . . . .
H40A H 0.907606 -0.184089 0.227696 0.059 Uiso 1 1 calc R U . . .
H40B H 0.957806 -0.081498 0.311748 0.059 Uiso 1 1 calc R U . . .
H40C H 0.956349 -0.079895 0.220704 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7267(3) -0.1819(2) 0.14687(18) 0.0400(7) Uani 1 1 d . . . . .
H41A H 0.717141 -0.250068 0.125772 0.060 Uiso 1 1 calc R U . . .
H41B H 0.770022 -0.148202 0.114956 0.060 Uiso 1 1 calc R U . . .
H41C H 0.650315 -0.184522 0.139351 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4736(2) 0.63752(18) 0.84537(16) 0.0256(5) Uani 1 1 d . . . . .
C43 C 0.5226(2) 0.72955(18) 0.91589(16) 0.0262(5) Uani 1 1 d . . . . .
C44 C 0.4614(2) 0.76566(18) 0.96514(16) 0.0294(6) Uani 1 1 d . . . . .
C45 C 0.3436(2) 0.70925(19) 0.94476(17) 0.0291(6) Uani 1 1 d . . . . .
C46 C 0.2898(2) 0.61750(18) 0.87655(16) 0.0270(5) Uani 1 1 d . . . . .
C47 C 0.3549(2) 0.58323(18) 0.82890(16) 0.0266(5) Uani 1 1 d . . . . .
C48 C 0.6295(2) 0.58702(18) 0.87619(15) 0.0253(5) Uani 1 1 d . . . . .
C49 C 0.5707(2) 0.51308(18) 0.90163(16) 0.0263(5) Uani 1 1 d . . . . .
C50 C 0.6192(2) 0.49919(18) 0.96617(16) 0.0281(5) Uani 1 1 d . . . . .
C51 C 0.7329(2) 0.56643(19) 1.01411(16) 0.0290(5) Uani 1 1 d . . . . .
C52 C 0.7944(2) 0.64231(19) 0.99341(16) 0.0295(6) Uani 1 1 d . . . . .
C53 C 0.7433(2) 0.65151(18) 0.92602(16) 0.0276(5) Uani 1 1 d . . . . .
C54 C 0.6494(2) 0.67350(19) 0.76553(16) 0.0273(5) Uani 1 1 d . . . . .
C55 C 0.6476(2) 0.75454(19) 0.75674(16) 0.0291(5) Uani 1 1 d . . . . .
C56 C 0.7243(2) 0.8110(2) 0.72387(18) 0.0359(6) Uani 1 1 d . . . . .
C57 C 0.8080(2) 0.7864(2) 0.69726(18) 0.0378(6) Uani 1 1 d . . . . .
C58 C 0.8120(2) 0.7059(2) 0.70303(17) 0.0348(6) Uani 1 1 d . . . . .
C59 C 0.7349(2) 0.6517(2) 0.73525(17) 0.0303(6) Uani 1 1 d . . . . .
C60 C 0.4893(2) 0.49254(18) 0.71091(16) 0.0261(5) Uani 1 1 d . . . . .
C61 C 0.4972(2) 0.40452(19) 0.68973(16) 0.0268(5) Uani 1 1 d . . . . .
C62 C 0.4444(2) 0.32341(18) 0.61177(17) 0.0276(5) Uani 1 1 d . . . . .
C63 C 0.3812(2) 0.32736(18) 0.54717(16) 0.0280(5) Uani 1 1 d . . . . .
C64 C 0.3722(2) 0.41312(19) 0.56271(16) 0.0281(5) Uani 1 1 d . . . . .
C65 C 0.4239(2) 0.49172(19) 0.64259(17) 0.0282(5) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
C1 P2 C13 111.28(12) . . ?
C1 P2 C12 107.48(12) . . ?
C13 P2 C12 102.36(12) . . ?
C1 P2 C25 104.20(12) . . ?
C13 P2 C25 108.64(12) . . ?
C12 P2 C25 122.85(11) . . ?
C19 O1 P1 112.28(15) . . ?
C33 N1 C7 125.4(2) . . ?
C33 N1 P1 110.75(17) . . ?
C7 N1 P1 120.35(18) . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 P2 120.43(19) . . ?
C6 C1 P2 118.97(19) . . ?
C48 B1 C54 112.1(2) . . ?
C48 B1 C60 113.8(2) . . ?
C54 B1 C60 101.8(2) . . ?
C48 B1 C42 101.9(2) . . ?
C54 B1 C42 114.4(2) . . ?
C60 B1 C42 113.3(2) . . ?
O1 P1 N1 92.82(11) . . ?
O1 P1 C26 101.54(11) . . ?
N1 P1 C26 100.65(11) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C8 C7 C12 120.7(2) . . ?
C8 C7 N1 123.2(2) . . ?
C12 C7 N1 116.0(2) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 119.5(2) . . ?
C7 C12 P2 118.13(19) . . ?
C11 C12 P2 119.69(19) . . ?
C18 C13 C14 120.1(2) . . ?
C18 C13 P2 120.72(19) . . ?
C14 C13 P2 118.7(2) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C29 C19 C33 122.6(2) . . ?
C29 C19 O1 124.9(2) . . ?
C33 C19 O1 112.4(2) . . ?
C26 C20 H20A 109.5 . . ?
C26 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C26 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C26 C20 122.8(2) . . ?
C25 C26 P1 122.7(2) . . ?
C20 C26 P1 113.86(17) . . ?
C26 C25 C23 123.2(2) . . ?
C26 C25 P2 127.0(2) . . ?
C23 C25 P2 109.55(16) . . ?
C28 C23 C24 118.9(3) . . ?
C28 C23 C25 119.3(2) . . ?
C24 C23 C25 121.7(2) . . ?
C22 C24 C23 120.2(3) . . ?
C22 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C21 C22 C24 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C24 C22 H22 119.9 . . ?
C22 C21 C27 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C27 C21 H21 119.9 . . ?
C21 C27 C28 119.8(3) . . ?
C21 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.7(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C19 C29 C30 114.8(2) . . ?
C19 C29 C36 122.4(2) . . ?
C30 C29 C36 122.8(2) . . ?
C31 C30 C29 124.1(2) . . ?
C31 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
C32 C31 C30 118.3(2) . . ?
C32 C31 C34 119.0(2) . . ?
C30 C31 C34 122.6(2) . . ?
C33 C32 C31 119.1(2) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C19 121.1(2) . . ?
C32 C33 N1 127.8(2) . . ?
C19 C33 N1 111.1(2) . . ?
C35 C34 C31 113.1(2) . . ?
C35 C34 C38 108.4(2) . . ?
C31 C34 C38 108.7(2) . . ?
C35 C34 C39 107.8(2) . . ?
C31 C34 C39 109.3(2) . . ?
C38 C34 C39 109.5(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C37 110.7(2) . . ?
C29 C36 C41 111.5(2) . . ?
C37 C36 C41 107.4(2) . . ?
C29 C36 C40 108.9(2) . . ?
C37 C36 C40 109.9(2) . . ?
C41 C36 C40 108.4(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 113.5(2) . . ?
C47 C42 B1 126.9(2) . . ?
C43 C42 B1 119.0(2) . . ?
F1 C43 C44 116.2(2) . . ?
F1 C43 C42 119.3(2) . . ?
C44 C43 C42 124.5(2) . . ?
F2 C44 C45 119.5(2) . . ?
F2 C44 C43 121.1(2) . . ?
C45 C44 C43 119.4(2) . . ?
F3 C45 C46 120.6(2) . . ?
F3 C45 C44 120.2(2) . . ?
C46 C45 C44 119.2(2) . . ?
F4 C46 C45 119.3(2) . . ?
F4 C46 C47 121.0(2) . . ?
C45 C46 C47 119.7(2) . . ?
F5 C47 C42 121.1(2) . . ?
F5 C47 C46 115.2(2) . . ?
C42 C47 C46 123.7(2) . . ?
C49 C48 C53 113.4(2) . . ?
C49 C48 B1 119.9(2) . . ?
C53 C48 B1 126.4(2) . . ?
F6 C49 C50 115.7(2) . . ?
F6 C49 C48 119.6(2) . . ?
C50 C49 C48 124.7(2) . . ?
F7 C50 C49 121.3(2) . . ?
F7 C50 C51 119.6(2) . . ?
C49 C50 C51 119.1(2) . . ?
F8 C51 C52 120.8(2) . . ?
F8 C51 C50 120.5(2) . . ?
C52 C51 C50 118.7(2) . . ?
F9 C52 C51 119.4(2) . . ?
F9 C52 C53 120.3(2) . . ?
C51 C52 C53 120.2(2) . . ?
F10 C53 C52 114.8(2) . . ?
F10 C53 C48 121.5(2) . . ?
C52 C53 C48 123.7(2) . . ?
C55 C54 C59 113.1(2) . . ?
C55 C54 B1 128.6(2) . . ?
C59 C54 B1 118.2(2) . . ?
F11 C55 C54 120.8(2) . . ?
F11 C55 C56 115.2(2) . . ?
C54 C55 C56 123.9(2) . . ?
F12 C56 C57 120.1(2) . . ?
F12 C56 C55 120.3(2) . . ?
C57 C56 C55 119.6(3) . . ?
F13 C57 C58 121.2(3) . . ?
F13 C57 C56 120.0(3) . . ?
C58 C57 C56 118.7(3) . . ?
F14 C58 C59 120.1(3) . . ?
F14 C58 C57 119.8(3) . . ?
C59 C58 C57 120.1(2) . . ?
F15 C59 C58 116.5(2) . . ?
F15 C59 C54 119.0(2) . . ?
C58 C59 C54 124.5(2) . . ?
C61 C60 C65 112.4(2) . . ?
C61 C60 B1 128.2(2) . . ?
C65 C60 B1 118.9(2) . . ?
F16 C61 C62 114.4(2) . . ?
F16 C61 C60 120.6(2) . . ?
C62 C61 C60 124.9(2) . . ?
F17 C62 C63 119.7(2) . . ?
F17 C62 C61 120.5(2) . . ?
C63 C62 C61 119.8(2) . . ?
F18 C63 C62 120.9(2) . . ?
F18 C63 C64 120.5(2) . . ?
C62 C63 C64 118.6(2) . . ?
F19 C64 C63 119.2(2) . . ?
F19 C64 C65 121.0(2) . . ?
C63 C64 C65 119.8(2) . . ?
F20 C65 C64 116.2(2) . . ?
F20 C65 C60 119.3(2) . . ?
C64 C65 C60 124.5(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
P2 C1 1.791(3) . ?
P2 C13 1.795(3) . ?
P2 C12 1.799(3) . ?
P2 C25 1.822(3) . ?
F1 C43 1.356(3) . ?
O1 C19 1.411(3) . ?
O1 P1 1.653(2) . ?
N1 C33 1.418(3) . ?
N1 C7 1.418(3) . ?
N1 P1 1.720(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.396(3) . ?
B1 C48 1.648(4) . ?
B1 C54 1.651(4) . ?
B1 C60 1.657(4) . ?
B1 C42 1.657(4) . ?
P1 C26 1.842(3) . ?
F2 C44 1.350(3) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
F3 C45 1.352(3) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
F4 C46 1.348(3) . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
F5 C47 1.358(3) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
F6 C49 1.355(3) . ?
C6 H6 0.9500 . ?
F7 C50 1.349(3) . ?
C7 C8 1.377(4) . ?
C7 C12 1.395(4) . ?
F8 C51 1.344(3) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
F9 C52 1.347(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
F10 C53 1.351(3) . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
F11 C55 1.350(3) . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
F12 C56 1.347(3) . ?
F13 C57 1.353(3) . ?
C13 C18 1.394(4) . ?
C13 C14 1.403(4) . ?
F14 C58 1.354(3) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
F15 C59 1.360(3) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
F16 C61 1.355(3) . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
F17 C62 1.350(3) . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
F18 C63 1.345(3) . ?
C18 H18 0.9500 . ?
F19 C64 1.356(3) . ?
C19 C29 1.387(4) . ?
C19 C33 1.395(4) . ?
F20 C65 1.358(3) . ?
C20 C26 1.507(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 C25 1.342(3) . ?
C25 C23 1.510(4) . ?
C23 C28 1.387(4) . ?
C23 C24 1.402(4) . ?
C24 C22 1.390(4) . ?
C24 H24 0.9500 . ?
C22 C21 1.377(5) . ?
C22 H22 0.9500 . ?
C21 C27 1.388(4) . ?
C21 H21 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.408(4) . ?
C29 C36 1.533(4) . ?
C30 C31 1.401(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(4) . ?
C31 C34 1.530(4) . ?
C32 C33 1.376(3) . ?
C32 H32 0.9500 . ?
C34 C35 1.524(4) . ?
C34 C38 1.537(4) . ?
C34 C39 1.541(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.535(4) . ?
C36 C41 1.535(4) . ?
C36 C40 1.537(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.384(4) . ?
C42 C43 1.390(4) . ?
C43 C44 1.373(4) . ?
C44 C45 1.371(4) . ?
C45 C46 1.367(4) . ?
C46 C47 1.387(3) . ?
C48 C49 1.388(4) . ?
C48 C53 1.389(4) . ?
C49 C50 1.373(4) . ?
C50 C51 1.386(4) . ?
C51 C52 1.365(4) . ?
C52 C53 1.383(4) . ?
C54 C55 1.382(4) . ?
C54 C59 1.402(4) . ?
C55 C56 1.386(4) . ?
C56 C57 1.378(4) . ?
C57 C58 1.363(4) . ?
C58 C59 1.362(4) . ?
C60 C61 1.389(4) . ?
C60 C65 1.395(3) . ?
C61 C62 1.373(4) . ?
C62 C63 1.371(4) . ?
C63 C64 1.373(4) . ?
C64 C65 1.378(4) . ?
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
C13 P2 C1 C2 27.1(2) . . . . ?
C12 P2 C1 C2 138.5(2) . . . . ?
C25 P2 C1 C2 -89.8(2) . . . . ?
C13 P2 C1 C6 -161.53(19) . . . . ?
C12 P2 C1 C6 -50.2(2) . . . . ?
C25 P2 C1 C6 81.6(2) . . . . ?
C19 O1 P1 N1 -8.00(17) . . . . ?
C19 O1 P1 C26 93.47(17) . . . . ?
C33 N1 P1 O1 5.75(17) . . . . ?
C7 N1 P1 O1 -154.14(19) . . . . ?
C33 N1 P1 C26 -96.55(18) . . . . ?
C7 N1 P1 C26 103.6(2) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
P2 C1 C2 C3 171.8(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
P2 C1 C6 C5 -172.5(2) . . . . ?
C33 N1 C7 C8 -42.8(3) . . . . ?
P1 N1 C7 C8 113.9(2) . . . . ?
C33 N1 C7 C12 137.7(2) . . . . ?
P1 N1 C7 C12 -65.6(3) . . . . ?
C12 C7 C8 C9 1.9(4) . . . . ?
N1 C7 C8 C9 -177.6(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 C11 -2.0(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C8 C7 C12 C11 -3.3(4) . . . . ?
N1 C7 C12 C11 176.2(2) . . . . ?
C8 C7 C12 P2 158.10(19) . . . . ?
N1 C7 C12 P2 -22.4(3) . . . . ?
C10 C11 C12 C7 2.1(4) . . . . ?
C10 C11 C12 P2 -159.1(2) . . . . ?
C1 P2 C12 C7 171.44(18) . . . . ?
C13 P2 C12 C7 -71.3(2) . . . . ?
C25 P2 C12 C7 50.8(2) . . . . ?
C1 P2 C12 C11 -27.2(2) . . . . ?
C13 P2 C12 C11 90.1(2) . . . . ?
C25 P2 C12 C11 -147.79(19) . . . . ?
C1 P2 C13 C18 -139.8(2) . . . . ?
C12 P2 C13 C18 105.7(2) . . . . ?
C25 P2 C13 C18 -25.6(2) . . . . ?
C1 P2 C13 C14 48.1(2) . . . . ?
C12 P2 C13 C14 -66.4(2) . . . . ?
C25 P2 C13 C14 162.3(2) . . . . ?
C18 C13 C14 C15 0.1(4) . . . . ?
P2 C13 C14 C15 172.29(19) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C13 1.2(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
P2 C13 C18 C17 -172.91(19) . . . . ?
P1 O1 C19 C29 -175.4(2) . . . . ?
P1 O1 C19 C33 8.3(2) . . . . ?
O1 P1 C26 C25 -137.9(2) . . . . ?
N1 P1 C26 C25 -42.7(2) . . . . ?
O1 P1 C26 C20 51.4(2) . . . . ?
N1 P1 C26 C20 146.51(19) . . . . ?
C20 C26 C25 C23 2.0(4) . . . . ?
P1 C26 C25 C23 -167.87(19) . . . . ?
C20 C26 C25 P2 176.23(19) . . . . ?
P1 C26 C25 P2 6.3(3) . . . . ?
C1 P2 C25 C26 -136.2(2) . . . . ?
C13 P2 C25 C26 105.1(2) . . . . ?
C12 P2 C25 C26 -14.0(3) . . . . ?
C1 P2 C25 C23 38.67(19) . . . . ?
C13 P2 C25 C23 -80.0(2) . . . . ?
C12 P2 C25 C23 160.83(17) . . . . ?
C26 C25 C23 C28 74.1(3) . . . . ?
P2 C25 C23 C28 -101.0(2) . . . . ?
C26 C25 C23 C24 -110.5(3) . . . . ?
P2 C25 C23 C24 74.5(3) . . . . ?
C28 C23 C24 C22 1.9(4) . . . . ?
C25 C23 C24 C22 -173.5(2) . . . . ?
C23 C24 C22 C21 -1.1(4) . . . . ?
C24 C22 C21 C27 -0.4(4) . . . . ?
C22 C21 C27 C28 1.2(4) . . . . ?
C24 C23 C28 C27 -1.2(4) . . . . ?
C25 C23 C28 C27 174.4(2) . . . . ?
C21 C27 C28 C23 -0.3(4) . . . . ?
C33 C19 C29 C30 0.4(4) . . . . ?
O1 C19 C29 C30 -175.5(2) . . . . ?
C33 C19 C29 C36 178.6(2) . . . . ?
O1 C19 C29 C36 2.7(4) . . . . ?
C19 C29 C30 C31 0.2(4) . . . . ?
C36 C29 C30 C31 -178.0(2) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C29 C30 C31 C34 177.1(2) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C34 C31 C32 C33 -177.3(2) . . . . ?
C31 C32 C33 C19 0.1(4) . . . . ?
C31 C32 C33 N1 179.7(2) . . . . ?
C29 C19 C33 C32 -0.5(4) . . . . ?
O1 C19 C33 C32 175.8(2) . . . . ?
C29 C19 C33 N1 179.8(2) . . . . ?
O1 C19 C33 N1 -3.9(3) . . . . ?
C7 N1 C33 C32 -22.9(4) . . . . ?
P1 N1 C33 C32 178.4(2) . . . . ?
C7 N1 C33 C19 156.7(2) . . . . ?
P1 N1 C33 C19 -2.0(3) . . . . ?
C32 C31 C34 C35 -174.3(2) . . . . ?
C30 C31 C34 C35 8.0(4) . . . . ?
C32 C31 C34 C38 65.4(3) . . . . ?
C30 C31 C34 C38 -112.3(3) . . . . ?
C32 C31 C34 C39 -54.1(3) . . . . ?
C30 C31 C34 C39 128.1(3) . . . . ?
C19 C29 C36 C37 56.0(3) . . . . ?
C30 C29 C36 C37 -126.0(3) . . . . ?
C19 C29 C36 C41 175.5(2) . . . . ?
C30 C29 C36 C41 -6.4(3) . . . . ?
C19 C29 C36 C40 -64.8(3) . . . . ?
C30 C29 C36 C40 113.2(3) . . . . ?
C48 B1 C42 C47 -107.4(3) . . . . ?
C54 B1 C42 C47 131.5(3) . . . . ?
C60 B1 C42 C47 15.3(4) . . . . ?
C48 B1 C42 C43 63.0(3) . . . . ?
C54 B1 C42 C43 -58.2(3) . . . . ?
C60 B1 C42 C43 -174.3(2) . . . . ?
C47 C42 C43 F1 178.7(2) . . . . ?
B1 C42 C43 F1 7.1(3) . . . . ?
C47 C42 C43 C44 -0.7(4) . . . . ?
B1 C42 C43 C44 -172.3(2) . . . . ?
F1 C43 C44 F2 -0.1(4) . . . . ?
C42 C43 C44 F2 179.3(2) . . . . ?
F1 C43 C44 C45 -179.9(2) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
F2 C44 C45 F3 0.7(4) . . . . ?
C43 C44 C45 F3 -179.5(2) . . . . ?
F2 C44 C45 C46 -178.8(2) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
F3 C45 C46 F4 0.1(4) . . . . ?
C44 C45 C46 F4 179.6(2) . . . . ?
F3 C45 C46 C47 -179.9(2) . . . . ?
C44 C45 C46 C47 -0.4(4) . . . . ?
C43 C42 C47 F5 -177.1(2) . . . . ?
B1 C42 C47 F5 -6.2(4) . . . . ?
C43 C42 C47 C46 1.4(4) . . . . ?
B1 C42 C47 C46 172.2(2) . . . . ?
F4 C46 C47 F5 -2.4(3) . . . . ?
C45 C46 C47 F5 177.6(2) . . . . ?
F4 C46 C47 C42 179.1(2) . . . . ?
C45 C46 C47 C42 -0.9(4) . . . . ?
C54 B1 C48 C49 -168.2(2) . . . . ?
C60 B1 C48 C49 -53.4(3) . . . . ?
C42 B1 C48 C49 69.0(3) . . . . ?
C54 B1 C48 C53 17.9(3) . . . . ?
C60 B1 C48 C53 132.8(3) . . . . ?
C42 B1 C48 C53 -104.8(3) . . . . ?
C53 C48 C49 F6 176.7(2) . . . . ?
B1 C48 C49 F6 2.2(3) . . . . ?
C53 C48 C49 C50 -3.6(4) . . . . ?
B1 C48 C49 C50 -178.2(2) . . . . ?
F6 C49 C50 F7 3.9(3) . . . . ?
C48 C49 C50 F7 -175.7(2) . . . . ?
F6 C49 C50 C51 -176.0(2) . . . . ?
C48 C49 C50 C51 4.4(4) . . . . ?
F7 C50 C51 F8 -1.9(4) . . . . ?
C49 C50 C51 F8 178.0(2) . . . . ?
F7 C50 C51 C52 177.6(2) . . . . ?
C49 C50 C51 C52 -2.4(4) . . . . ?
F8 C51 C52 F9 -0.8(4) . . . . ?
C50 C51 C52 F9 179.7(2) . . . . ?
F8 C51 C52 C53 179.8(2) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
F9 C52 C53 F10 1.0(3) . . . . ?
C51 C52 C53 F10 -179.6(2) . . . . ?
F9 C52 C53 C48 -179.1(2) . . . . ?
C51 C52 C53 C48 0.3(4) . . . . ?
C49 C48 C53 F10 -178.8(2) . . . . ?
B1 C48 C53 F10 -4.7(4) . . . . ?
C49 C48 C53 C52 1.3(4) . . . . ?
B1 C48 C53 C52 175.4(2) . . . . ?
C48 B1 C54 C55 -128.0(3) . . . . ?
C60 B1 C54 C55 110.0(3) . . . . ?
C42 B1 C54 C55 -12.6(4) . . . . ?
C48 B1 C54 C59 57.1(3) . . . . ?
C60 B1 C54 C59 -64.9(3) . . . . ?
C42 B1 C54 C59 172.4(2) . . . . ?
C59 C54 C55 F11 177.1(2) . . . . ?
B1 C54 C55 F11 1.9(4) . . . . ?
C59 C54 C55 C56 -1.9(4) . . . . ?
B1 C54 C55 C56 -177.0(3) . . . . ?
F11 C55 C56 F12 0.6(4) . . . . ?
C54 C55 C56 F12 179.6(2) . . . . ?
F11 C55 C56 C57 -178.5(2) . . . . ?
C54 C55 C56 C57 0.4(4) . . . . ?
F12 C56 C57 F13 0.5(4) . . . . ?
C55 C56 C57 F13 179.7(2) . . . . ?
F12 C56 C57 C58 -178.3(3) . . . . ?
C55 C56 C57 C58 0.9(4) . . . . ?
F13 C57 C58 F14 -0.8(4) . . . . ?
C56 C57 C58 F14 178.0(2) . . . . ?
F13 C57 C58 C59 -179.3(2) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
F14 C58 C59 F15 1.5(4) . . . . ?
C57 C58 C59 F15 -180.0(2) . . . . ?
F14 C58 C59 C54 -179.6(2) . . . . ?
C57 C58 C59 C54 -1.1(4) . . . . ?
C55 C54 C59 F15 -178.9(2) . . . . ?
B1 C54 C59 F15 -3.3(3) . . . . ?
C55 C54 C59 C58 2.2(4) . . . . ?
B1 C54 C59 C58 177.9(2) . . . . ?
C48 B1 C60 C61 -11.5(4) . . . . ?
C54 B1 C60 C61 109.4(3) . . . . ?
C42 B1 C60 C61 -127.3(3) . . . . ?
C48 B1 C60 C65 177.7(2) . . . . ?
C54 B1 C60 C65 -61.5(3) . . . . ?
C42 B1 C60 C65 61.9(3) . . . . ?
C65 C60 C61 F16 176.0(2) . . . . ?
B1 C60 C61 F16 4.7(4) . . . . ?
C65 C60 C61 C62 -2.0(4) . . . . ?
B1 C60 C61 C62 -173.3(2) . . . . ?
F16 C61 C62 F17 1.6(3) . . . . ?
C60 C61 C62 F17 179.8(2) . . . . ?
F16 C61 C62 C63 -175.9(2) . . . . ?
C60 C61 C62 C63 2.3(4) . . . . ?
F17 C62 C63 F18 0.7(4) . . . . ?
C61 C62 C63 F18 178.2(2) . . . . ?
F17 C62 C63 C64 -177.9(2) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
F18 C63 C64 F19 -1.9(4) . . . . ?
C62 C63 C64 F19 176.6(2) . . . . ?
F18 C63 C64 C65 179.9(2) . . . . ?
C62 C63 C64 C65 -1.5(4) . . . . ?
F19 C64 C65 F20 2.5(3) . . . . ?
C63 C64 C65 F20 -179.3(2) . . . . ?
F19 C64 C65 C60 -176.4(2) . . . . ?
C63 C64 C65 C60 1.7(4) . . . . ?
C61 C60 C65 F20 -178.9(2) . . . . ?
B1 C60 C65 F20 -6.7(3) . . . . ?
C61 C60 C65 C64 0.0(4) . . . . ?
B1 C60 C65 C64 172.2(2) . . . . ?
