#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:12:03 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298114 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/30/1573046.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_1573046
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         'C24 B F20, C38 H46 N O P2, C H2 Cl2'
_chemical_formula_sum            'C63 H48 B Cl2 F20 N O P2'
_chemical_formula_weight         1358.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 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                90
_cell_angle_beta                 92.637(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1018(13)
_cell_length_b                   31.870(6)
_cell_length_c                   18.321(3)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.051
_cell_measurement_theta_min      2.4345
_cell_volume                     5892.1(17)
_computing_cell_refinement       'SAINT V8.40B'
_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      120(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 0.934
_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  0.0988
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119817
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.243
_diffrn_reflns_theta_min         2.117
_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    0.273
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6951
_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            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_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          0.202
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 5365 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         19847
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0422
_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)+(0.0365P)²+2.4874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                14223
_reflns_number_total             19847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06581f2.cif
_cod_data_source_block           ly148_a
_cod_depositor_comments
'Adding full bibliography for 1573045--1573053.cif.'
_cod_original_cell_volume        5892.2(16)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1573046
_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   0.947
_shelx_estimated_absorpt_t_max   0.977
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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'
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
P1 P 0.49144(7) 0.70825(3) 0.33446(4) 0.02793(16) Uani 1 1 d . . . . .
F1 F 0.63798(17) 0.68880(5) 0.82130(9) 0.0292(4) Uani 1 1 d . . . . .
O1 O 0.3946(2) 0.66696(7) 0.34823(12) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.6312(2) 0.67972(8) 0.35965(14) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.4645(3) 0.63166(10) 0.37608(16) 0.0265(6) Uani 1 1 d . . . . .
B1 B 0.5219(3) 0.61029(10) 0.77740(18) 0.0236(6) Uani 1 1 d . . . . .
P2 P 0.74955(6) 0.67330(2) 0.20170(4) 0.02047(13) Uani 1 1 d . . . . .
F2 F 0.72308(18) 0.75105(6) 0.73758(11) 0.0343(4) Uani 1 1 d . . . . .
C2 C 0.4077(3) 0.59463(10) 0.39903(16) 0.0288(6) Uani 1 1 d . . . . .
F3 F 0.6945(2) 0.74596(6) 0.58999(12) 0.0420(5) Uani 1 1 d . . . . .
C3 C 0.4983(3) 0.56503(10) 0.42961(18) 0.0303(6) Uani 1 1 d . . . . .
H3 H 0.464179 0.539121 0.446198 0.036 Uiso 1 1 calc R U . . .
F4 F 0.5876(2) 0.67559(6) 0.52743(10) 0.0390(4) Uani 1 1 d . . . . .
C4 C 0.6349(3) 0.57149(10) 0.43697(17) 0.0284(6) Uani 1 1 d . . . . .
F5 F 0.50854(19) 0.61280(6) 0.60745(10) 0.0329(4) Uani 1 1 d . . . . .
C5 C 0.6870(3) 0.60912(10) 0.41183(16) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.779764 0.614158 0.414743 0.032 Uiso 1 1 calc R U . . .
F6 F 0.64423(18) 0.62395(6) 0.93308(10) 0.0334(4) Uani 1 1 d . . . . .
C6 C 0.6001(3) 0.63890(9) 0.38255(15) 0.0247(5) Uani 1 1 d . . . . .
F7 F 0.8829(2) 0.60031(7) 0.97976(11) 0.0411(5) Uani 1 1 d . . . . .
C7 C 0.7628(3) 0.69397(9) 0.35365(15) 0.0244(5) Uani 1 1 d . . . . .
F8 F 1.05122(19) 0.56247(7) 0.88779(13) 0.0433(5) Uani 1 1 d . . . . .
C8 C 0.8332(3) 0.70745(11) 0.41675(17) 0.0321(6) Uani 1 1 d . . . . .
H8 H 0.791057 0.708229 0.462033 0.038 Uiso 1 1 calc R U . . .
F9 F 0.97033(19) 0.54877(6) 0.74621(12) 0.0403(5) Uani 1 1 d . . . . .
C9 C 0.9643(3) 0.71967(11) 0.41332(17) 0.0322(6) Uani 1 1 d . . . . .
H9 H 1.012039 0.728679 0.456401 0.039 Uiso 1 1 calc R U . . .
F10 F 0.72500(18) 0.56908(6) 0.69906(10) 0.0321(4) Uani 1 1 d . . . . .
C10 C 1.0259(3) 0.71885(9) 0.34801(17) 0.0288(6) Uani 1 1 d . . . . .
H10 H 1.116512 0.726582 0.346269 0.035 Uiso 1 1 calc R U . . .
F11 F 0.44583(19) 0.56038(5) 0.89847(10) 0.0336(4) Uani 1 1 d . . . . .
C11 C 0.9556(3) 0.70670(9) 0.28442(16) 0.0264(6) Uani 1 1 d . . . . .
H11 H 0.997854 0.706924 0.239158 0.032 Uiso 1 1 calc R U . . .
F12 F 0.26299(19) 0.57644(7) 0.99482(11) 0.0371(4) Uani 1 1 d . . . . .
C12 C 0.8228(3) 0.69411(8) 0.28665(15) 0.0220(5) Uani 1 1 d . . . . .
F13 F 0.12617(19) 0.65030(7) 0.98884(12) 0.0415(5) Uani 1 1 d . . . . .
C13 C 0.7940(3) 0.70893(9) 0.13052(15) 0.0230(5) Uani 1 1 d . . . . .
F14 F 0.17742(19) 0.70703(6) 0.88323(12) 0.0372(4) Uani 1 1 d . . . . .
C14 C 0.7859(3) 0.75186(9) 0.14428(17) 0.0259(5) Uani 1 1 d . . . . .
H14 H 0.769869 0.761647 0.192048 0.031 Uiso 1 1 calc R U . . .
F15 F 0.35812(17) 0.69208(5) 0.78678(10) 0.0303(4) Uani 1 1 d . . . . .
C15 C 0.8013(3) 0.78018(10) 0.08791(18) 0.0312(6) Uani 1 1 d . . . . .
H15 H 0.793601 0.809415 0.096893 0.037 Uiso 1 1 calc R U . . .
F16 F 0.5772(2) 0.51483(6) 0.78137(12) 0.0400(5) Uani 1 1 d . . . . .
C16 C 0.8277(3) 0.76618(11) 0.01882(19) 0.0357(7) Uani 1 1 d . . . . .
H16 H 0.838278 0.785842 -0.019456 0.043 Uiso 1 1 calc R U . . .
F17 F 0.4423(2) 0.45788(6) 0.70563(16) 0.0586(7) Uani 1 1 d . . . . .
C17 C 0.8389(3) 0.72377(11) 0.00496(18) 0.0337(7) Uani 1 1 d . . . . .
H17 H 0.859260 0.714389 -0.042452 0.040 Uiso 1 1 calc R U . . .
F18 F 0.2277(2) 0.47986(8) 0.61748(15) 0.0624(7) Uani 1 1 d . . . . .
C18 C 0.8206(3) 0.69476(10) 0.06031(16) 0.0284(6) Uani 1 1 d . . . . .
H18 H 0.825961 0.665551 0.050558 0.034 Uiso 1 1 calc R U . . .
F19 F 0.1444(2) 0.56139(8) 0.61420(12) 0.0480(6) Uani 1 1 d . . . . .
C19 C 0.8272(3) 0.62305(9) 0.19104(15) 0.0236(5) Uani 1 1 d . . . . .
F20 F 0.28231(18) 0.61980(6) 0.68821(10) 0.0335(4) Uani 1 1 d . . . . .
C20 C 0.9455(3) 0.62012(9) 0.15543(18) 0.0285(6) Uani 1 1 d . . . . .
H20 H 0.986007 0.644723 0.137536 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0043(3) 0.58122(10) 0.14602(19) 0.0341(7) Uani 1 1 d . . . . .
H21 H 1.083625 0.579035 0.120336 0.041 Uiso 1 1 calc R U . . .
C22 C 0.9467(3) 0.54555(10) 0.17435(19) 0.0345(7) Uani 1 1 d . . . . .
H22 H 0.986111 0.518858 0.167454 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8322(3) 0.54874(9) 0.21258(18) 0.0318(6) Uani 1 1 d . . . . .
H23 H 0.794834 0.524301 0.233031 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7715(3) 0.58742(9) 0.22127(17) 0.0273(6) Uani 1 1 d . . . . .
H24 H 0.692810 0.589549 0.247531 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5668(3) 0.66866(9) 0.20198(15) 0.0227(5) Uani 1 1 d . . . . .
H25 H 0.548774 0.645566 0.237111 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5104(3) 0.70874(9) 0.23556(16) 0.0261(6) Uani 1 1 d . . . . .
H26A H 0.422549 0.714341 0.211376 0.031 Uiso 1 1 calc R U . . .
H26B H 0.569014 0.732473 0.223853 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4910(3) 0.65619(10) 0.12805(16) 0.0274(6) Uani 1 1 d . . . . .
C28 C 0.3507(3) 0.64322(11) 0.14878(18) 0.0344(7) Uani 1 1 d . . . . .
H28A H 0.298845 0.634809 0.104686 0.052 Uiso 1 1 calc R U . . .
H28B H 0.307364 0.666984 0.171798 0.052 Uiso 1 1 calc R U . . .
H28C H 0.356747 0.619615 0.183059 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4799(3) 0.69214(11) 0.07261(18) 0.0341(7) Uani 1 1 d . . . . .
H29A H 0.568669 0.700204 0.058312 0.051 Uiso 1 1 calc R U . . .
H29B H 0.436865 0.716262 0.094709 0.051 Uiso 1 1 calc R U . . .
H29C H 0.427058 0.682939 0.029341 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5525(3) 0.61792(10) 0.09226(17) 0.0315(6) Uani 1 1 d . . . . .
H30A H 0.498042 0.609859 0.048863 0.047 Uiso 1 1 calc R U . . .
H30B H 0.556557 0.594542 0.127035 0.047 Uiso 1 1 calc R U . . .
H30C H 0.642174 0.624852 0.077962 0.047 Uiso 1 1 calc R U . . .
C31 C 0.2574(3) 0.58732(11) 0.39728(19) 0.0340(7) Uani 1 1 d . . . . .
C32 C 0.1961(4) 0.61826(13) 0.4497(2) 0.0432(8) Uani 1 1 d . . . . .
H32A H 0.208993 0.646968 0.432232 0.065 Uiso 1 1 calc R U . . .
H32B H 0.238974 0.615140 0.498503 0.065 Uiso 1 1 calc R U . . .
H32C H 0.101106 0.612530 0.452076 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1969(3) 0.59430(14) 0.3197(2) 0.0455(9) Uani 1 1 d . . . . .
H33A H 0.236706 0.574630 0.285984 0.068 Uiso 1 1 calc R U . . .
H33B H 0.214311 0.623140 0.304308 0.068 Uiso 1 1 calc R U . . .
H33C H 0.100982 0.589582 0.319486 0.068 Uiso 1 1 calc R U . . .
C34 C 0.2229(4) 0.54292(13) 0.4210(3) 0.0506(10) Uani 1 1 d . . . . .
H34A H 0.126587 0.539049 0.416754 0.076 Uiso 1 1 calc R U . . .
H34B H 0.254147 0.538609 0.471883 0.076 Uiso 1 1 calc R U . . .
H34C H 0.265700 0.522591 0.389637 0.076 Uiso 1 1 calc R U . . .
C35 C 0.7297(3) 0.53960(10) 0.47385(19) 0.0342(7) Uani 1 1 d . . . . .
C36 C 0.6577(5) 0.50402(15) 0.5110(3) 0.0695(16) Uani 1 1 d . . . . .
H36A H 0.604292 0.488306 0.474292 0.104 Uiso 1 1 calc R U . . .
H36B H 0.599881 0.515676 0.547372 0.104 Uiso 1 1 calc R U . . .
H36C H 0.722774 0.485194 0.535105 0.104 Uiso 1 1 calc R U . . .
C37 C 0.8190(4) 0.56171(12) 0.53201(19) 0.0396(8) Uani 1 1 d . . . . .
H37A H 0.874929 0.582303 0.508384 0.059 Uiso 1 1 calc R U . . .
H37B H 0.875128 0.540911 0.557840 0.059 Uiso 1 1 calc R U . . .
H37C H 0.763821 0.576018 0.566926 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8195(4) 0.52135(14) 0.4160(2) 0.0544(11) Uani 1 1 d . . . . .
H38A H 0.765039 0.506569 0.378538 0.082 Uiso 1 1 calc R U . . .
H38B H 0.882857 0.501692 0.439377 0.082 Uiso 1 1 calc R U . . .
H38C H 0.867816 0.544180 0.393186 0.082 Uiso 1 1 calc R U . . .
C39 C 0.5632(3) 0.64776(9) 0.71981(16) 0.0236(5) Uani 1 1 d . . . . .
C40 C 0.6218(3) 0.68419(9) 0.74835(16) 0.0251(5) Uani 1 1 d . . . . .
C41 C 0.6672(3) 0.71673(9) 0.70662(18) 0.0274(6) Uani 1 1 d . . . . .
C42 C 0.6544(3) 0.71422(10) 0.63170(18) 0.0300(6) Uani 1 1 d . . . . .
C43 C 0.6002(3) 0.67858(10) 0.60021(16) 0.0296(6) Uani 1 1 d . . . . .
C44 C 0.5575(3) 0.64647(9) 0.64437(16) 0.0255(5) Uani 1 1 d . . . . .
C45 C 0.6683(3) 0.59620(9) 0.81385(16) 0.0246(5) Uani 1 1 d . . . . .
C46 C 0.7177(3) 0.60411(9) 0.88411(17) 0.0270(6) Uani 1 1 d . . . . .
C47 C 0.8440(3) 0.59319(10) 0.90982(17) 0.0307(6) Uani 1 1 d . . . . .
C48 C 0.9294(3) 0.57413(10) 0.86374(19) 0.0316(6) Uani 1 1 d . . . . .
C49 C 0.8873(3) 0.56652(9) 0.79264(18) 0.0298(6) Uani 1 1 d . . . . .
C50 C 0.7600(3) 0.57747(9) 0.76996(16) 0.0260(6) Uani 1 1 d . . . . .
C51 C 0.4160(3) 0.62557(9) 0.83839(15) 0.0240(5) Uani 1 1 d . . . . .
C52 C 0.3825(3) 0.59765(9) 0.89286(16) 0.0256(5) Uani 1 1 d . . . . .
C53 C 0.2883(3) 0.60508(10) 0.94332(16) 0.0279(6) Uani 1 1 d . . . . .
C54 C 0.2192(3) 0.64235(10) 0.94076(17) 0.0297(6) Uani 1 1 d . . . . .
C55 C 0.2463(3) 0.67097(9) 0.88739(17) 0.0272(6) Uani 1 1 d . . . . .
C56 C 0.3420(3) 0.66217(9) 0.83775(15) 0.0237(5) Uani 1 1 d . . . . .
C57 C 0.4418(3) 0.57131(9) 0.73573(16) 0.0264(6) Uani 1 1 d . . . . .
C58 C 0.4729(3) 0.52909(10) 0.73932(19) 0.0324(7) Uani 1 1 d . . . . .
C59 C 0.4033(4) 0.49822(10) 0.7007(2) 0.0404(8) Uani 1 1 d . . . . .
C60 C 0.2940(4) 0.50905(11) 0.6571(2) 0.0432(9) Uani 1 1 d . . . . .
C61 C 0.2536(3) 0.55014(12) 0.65466(19) 0.0364(7) Uani 1 1 d . . . . .
C62 C 0.3265(3) 0.57990(10) 0.69434(17) 0.0294(6) Uani 1 1 d . . . . .
Cl1_1 Cl -0.02879(10) 0.67659(4) 0.59237(6) 0.0571(3) Uani 1 1 d D U . . .
Cl2_1 Cl -0.01096(10) 0.67302(3) 0.75155(6) 0.0512(2) Uani 1 1 d D U . . .
C1_1 C -0.0498(4) 0.64568(11) 0.6701(2) 0.0400(8) Uani 1 1 d D U . . .
H1A_1 H 0.007498 0.620570 0.667881 0.048 Uiso 1 1 calc R U . . .
H1B_1 H -0.142982 0.636024 0.670244 0.048 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 91.29(12) . . ?
O1 P1 C26 104.21(13) . . ?
N1 P1 C26 98.48(13) . . ?
C1 O1 P1 113.37(18) . . ?
C6 N1 C7 123.0(2) . . ?
C6 N1 P1 112.05(19) . . ?
C7 N1 P1 124.8(2) . . ?
C2 C1 C6 122.4(3) . . ?
C2 C1 O1 125.5(3) . . ?
C6 C1 O1 111.9(3) . . ?
C57 B1 C51 102.4(2) . . ?
C57 B1 C45 113.1(2) . . ?
C51 B1 C45 113.6(2) . . ?
C57 B1 C39 112.3(2) . . ?
C51 B1 C39 114.0(2) . . ?
C45 B1 C39 101.9(2) . . ?
C19 P2 C13 111.00(13) . . ?
C19 P2 C12 104.81(13) . . ?
C13 P2 C12 106.53(13) . . ?
C19 P2 C25 111.65(13) . . ?
C13 P2 C25 109.52(13) . . ?
C12 P2 C25 113.16(12) . . ?
C1 C2 C3 114.8(3) . . ?
C1 C2 C31 123.1(3) . . ?
C3 C2 C31 122.0(3) . . ?
C4 C3 C2 124.0(3) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C35 122.7(3) . . ?
C5 C4 C35 118.5(3) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 N1 127.1(3) . . ?
C1 C6 N1 111.2(3) . . ?
C12 C7 C8 120.2(3) . . ?
C12 C7 N1 121.2(3) . . ?
C8 C7 N1 118.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.8(3) . . ?
C7 C12 P2 125.2(2) . . ?
C11 C12 P2 115.6(2) . . ?
C14 C13 C18 119.8(3) . . ?
C14 C13 P2 118.0(2) . . ?
C18 C13 P2 121.8(2) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C20 C19 C24 120.2(3) . . ?
C20 C19 P2 120.0(2) . . ?
C24 C19 P2 119.8(2) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C26 C25 C27 112.3(2) . . ?
C26 C25 P2 108.80(19) . . ?
C27 C25 P2 117.55(19) . . ?
C26 C25 H25 105.8 . . ?
C27 C25 H25 105.8 . . ?
P2 C25 H25 105.8 . . ?
C25 C26 P1 116.5(2) . . ?
C25 C26 H26A 108.2 . . ?
P1 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
P1 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C30 C27 C29 109.3(3) . . ?
C30 C27 C28 106.7(3) . . ?
C29 C27 C28 108.9(3) . . ?
C30 C27 C25 112.3(2) . . ?
C29 C27 C25 113.5(2) . . ?
C28 C27 C25 105.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C32 108.4(3) . . ?
C34 C31 C2 111.9(3) . . ?
C32 C31 C2 108.5(3) . . ?
C34 C31 C33 108.1(3) . . ?
C32 C31 C33 109.4(3) . . ?
C2 C31 C33 110.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C4 112.9(3) . . ?
C36 C35 C37 108.0(3) . . ?
C4 C35 C37 109.7(3) . . ?
C36 C35 C38 109.5(4) . . ?
C4 C35 C38 108.8(3) . . ?
C37 C35 C38 107.8(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 113.4(3) . . ?
C44 C39 B1 127.9(3) . . ?
C40 C39 B1 118.4(2) . . ?
F1 C40 C41 116.1(3) . . ?
F1 C40 C39 119.5(3) . . ?
C41 C40 C39 124.4(3) . . ?
F2 C41 C42 119.1(3) . . ?
F2 C41 C40 121.4(3) . . ?
C42 C41 C40 119.4(3) . . ?
F3 C42 C41 120.5(3) . . ?
F3 C42 C43 120.6(3) . . ?
C41 C42 C43 118.9(3) . . ?
F4 C43 C42 119.7(3) . . ?
F4 C43 C44 120.8(3) . . ?
C42 C43 C44 119.6(3) . . ?
F5 C44 C39 121.5(3) . . ?
F5 C44 C43 114.3(3) . . ?
C39 C44 C43 124.2(3) . . ?
C46 C45 C50 113.3(3) . . ?
C46 C45 B1 127.2(3) . . ?
C50 C45 B1 119.3(3) . . ?
F6 C46 C45 121.2(3) . . ?
F6 C46 C47 114.8(3) . . ?
C45 C46 C47 124.0(3) . . ?
F7 C47 C48 119.8(3) . . ?
F7 C47 C46 120.5(3) . . ?
C48 C47 C46 119.7(3) . . ?
F8 C48 C49 120.2(3) . . ?
F8 C48 C47 120.8(3) . . ?
C49 C48 C47 119.0(3) . . ?
F9 C49 C48 119.9(3) . . ?
F9 C49 C50 121.1(3) . . ?
C48 C49 C50 119.0(3) . . ?
F10 C50 C49 115.9(3) . . ?
F10 C50 C45 119.2(3) . . ?
C49 C50 C45 124.9(3) . . ?
C56 C51 C52 113.3(3) . . ?
C56 C51 B1 127.4(3) . . ?
C52 C51 B1 118.8(2) . . ?
F11 C52 C53 116.1(3) . . ?
F11 C52 C51 119.2(3) . . ?
C53 C52 C51 124.7(3) . . ?
F12 C53 C54 119.8(3) . . ?
F12 C53 C52 120.9(3) . . ?
C54 C53 C52 119.4(3) . . ?
F13 C54 C55 120.7(3) . . ?
F13 C54 C53 120.7(3) . . ?
C55 C54 C53 118.6(3) . . ?
F14 C55 C54 119.2(3) . . ?
F14 C55 C56 120.7(3) . . ?
C54 C55 C56 120.0(3) . . ?
F15 C56 C51 121.2(3) . . ?
F15 C56 C55 114.9(2) . . ?
C51 C56 C55 123.9(3) . . ?
C58 C57 C62 113.7(3) . . ?
C58 C57 B1 127.2(3) . . ?
C62 C57 B1 119.1(3) . . ?
F16 C58 C57 121.5(3) . . ?
F16 C58 C59 114.6(3) . . ?
C57 C58 C59 123.9(3) . . ?
F17 C59 C60 120.2(3) . . ?
F17 C59 C58 120.2(4) . . ?
C60 C59 C58 119.6(3) . . ?
F18 C60 C61 120.3(4) . . ?
F18 C60 C59 120.5(4) . . ?
C61 C60 C59 119.2(3) . . ?
F19 C61 C60 120.4(3) . . ?
F19 C61 C62 120.5(3) . . ?
C60 C61 C62 119.1(3) . . ?
F20 C62 C61 115.8(3) . . ?
F20 C62 C57 119.8(3) . . ?
C61 C62 C57 124.3(3) . . ?
Cl1_1 C1_1 Cl2_1 112.4(2) . . ?
Cl1_1 C1_1 H1A_1 109.1 . . ?
Cl2_1 C1_1 H1A_1 109.1 . . ?
Cl1_1 C1_1 H1B_1 109.1 . . ?
Cl2_1 C1_1 H1B_1 109.1 . . ?
H1A_1 C1_1 H1B_1 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.666(2) . ?
P1 N1 1.725(3) . ?
P1 C26 1.831(3) . ?
F1 C40 1.347(3) . ?
O1 C1 1.411(4) . ?
N1 C6 1.407(4) . ?
N1 C7 1.414(4) . ?
C1 C2 1.386(4) . ?
C1 C6 1.388(4) . ?
B1 C57 1.651(4) . ?
B1 C51 1.656(4) . ?
B1 C45 1.656(4) . ?
B1 C39 1.660(4) . ?
P2 C19 1.798(3) . ?
P2 C13 1.802(3) . ?
P2 C12 1.818(3) . ?
P2 C25 1.852(3) . ?
F2 C41 1.344(3) . ?
C2 C3 1.412(4) . ?
C2 C31 1.535(4) . ?
F3 C42 1.342(3) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
F4 C43 1.337(3) . ?
C4 C5 1.396(4) . ?
C4 C35 1.532(4) . ?
F5 C44 1.350(3) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
F6 C46 1.348(3) . ?
F7 C47 1.342(4) . ?
C7 C12 1.394(4) . ?
C7 C8 1.396(4) . ?
F8 C48 1.340(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
F9 C49 1.346(4) . ?
C9 C10 1.374(5) . ?
C9 H9 0.9500 . ?
F10 C50 1.357(3) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
F11 C52 1.351(3) . ?
C11 C12 1.402(4) . ?
C11 H11 0.9500 . ?
F12 C53 1.346(3) . ?
F13 C54 1.341(3) . ?
C13 C14 1.394(4) . ?
C13 C18 1.401(4) . ?
F14 C55 1.344(3) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
F15 C56 1.350(3) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
F16 C58 1.354(4) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
F17 C59 1.346(4) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
F18 C60 1.340(4) . ?
C18 H18 0.9500 . ?
F19 C61 1.349(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.393(4) . ?
F20 C62 1.351(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.538(4) . ?
C25 C27 1.576(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C30 1.530(4) . ?
C27 C29 1.532(4) . ?
C27 C28 1.541(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.525(5) . ?
C31 C32 1.528(5) . ?
C31 C33 1.537(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.524(5) . ?
C35 C37 1.535(5) . ?
C35 C38 1.541(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 C44 1.381(4) . ?
C39 C40 1.394(4) . ?
C40 C41 1.379(4) . ?
C41 C42 1.375(5) . ?
C42 C43 1.376(5) . ?
C43 C44 1.386(4) . ?
C45 C46 1.382(4) . ?
C45 C50 1.389(4) . ?
C46 C47 1.384(4) . ?
C47 C48 1.376(5) . ?
C48 C49 1.373(5) . ?
C49 C50 1.378(4) . ?
C51 C56 1.385(4) . ?
C51 C52 1.391(4) . ?
C52 C53 1.378(4) . ?
C53 C54 1.377(4) . ?
C54 C55 1.374(4) . ?
C55 C56 1.386(4) . ?
C57 C58 1.383(4) . ?
C57 C62 1.388(4) . ?
C58 C59 1.385(5) . ?
C59 C60 1.377(6) . ?
C60 C61 1.372(5) . ?
C61 C62 1.386(4) . ?
Cl1_1 C1_1 1.753(4) . ?
Cl2_1 C1_1 1.756(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
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
N1 P1 O1 C1 3.5(2) . . . . ?
C26 P1 O1 C1 102.6(2) . . . . ?
O1 P1 N1 C6 -3.4(2) . . . . ?
C26 P1 N1 C6 -108.0(2) . . . . ?
O1 P1 N1 C7 172.5(2) . . . . ?
C26 P1 N1 C7 67.9(3) . . . . ?
P1 O1 C1 C2 173.5(2) . . . . ?
P1 O1 C1 C6 -2.8(3) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
O1 C1 C2 C3 -175.7(3) . . . . ?
C6 C1 C2 C31 175.5(3) . . . . ?
O1 C1 C2 C31 -0.3(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C31 C2 C3 C4 -175.4(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 C35 176.9(3) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C35 C4 C5 C6 -176.2(3) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C4 C5 C6 N1 174.7(3) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
O1 C1 C6 C5 177.1(3) . . . . ?
C2 C1 C6 N1 -176.2(3) . . . . ?
O1 C1 C6 N1 0.1(3) . . . . ?
C7 N1 C6 C5 9.8(4) . . . . ?
P1 N1 C6 C5 -174.3(2) . . . . ?
C7 N1 C6 C1 -173.5(3) . . . . ?
P1 N1 C6 C1 2.4(3) . . . . ?
C6 N1 C7 C12 97.7(3) . . . . ?
P1 N1 C7 C12 -77.7(3) . . . . ?
C6 N1 C7 C8 -81.3(4) . . . . ?
P1 N1 C7 C8 103.3(3) . . . . ?
C12 C7 C8 C9 -2.2(5) . . . . ?
N1 C7 C8 C9 176.9(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C8 C7 C12 C11 2.0(4) . . . . ?
N1 C7 C12 C11 -177.0(3) . . . . ?
C8 C7 C12 P2 174.3(2) . . . . ?
N1 C7 C12 P2 -4.7(4) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C10 C11 C12 P2 -173.1(2) . . . . ?
C19 P2 C12 C7 -101.3(3) . . . . ?
C13 P2 C12 C7 141.0(2) . . . . ?
C25 P2 C12 C7 20.6(3) . . . . ?
C19 P2 C12 C11 71.2(2) . . . . ?
C13 P2 C12 C11 -46.5(2) . . . . ?
C25 P2 C12 C11 -166.9(2) . . . . ?
C19 P2 C13 C14 -156.4(2) . . . . ?
C12 P2 C13 C14 -42.8(3) . . . . ?
C25 P2 C13 C14 79.9(2) . . . . ?
C19 P2 C13 C18 31.3(3) . . . . ?
C12 P2 C13 C18 144.9(2) . . . . ?
C25 P2 C13 C18 -92.4(3) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
P2 C13 C14 C15 -171.1(2) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C16 C17 C18 C13 -1.6(5) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
P2 C13 C18 C17 172.4(2) . . . . ?
C13 P2 C19 C20 26.4(3) . . . . ?
C12 P2 C19 C20 -88.2(3) . . . . ?
C25 P2 C19 C20 148.9(2) . . . . ?
C13 P2 C19 C24 -156.3(2) . . . . ?
C12 P2 C19 C24 89.0(3) . . . . ?
C25 P2 C19 C24 -33.8(3) . . . . ?
C24 C19 C20 C21 3.9(5) . . . . ?
P2 C19 C20 C21 -178.9(3) . . . . ?
C19 C20 C21 C22 -2.0(5) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C20 C19 C24 C23 -2.9(4) . . . . ?
P2 C19 C24 C23 179.9(2) . . . . ?
C19 P2 C25 C26 161.74(18) . . . . ?
C13 P2 C25 C26 -74.9(2) . . . . ?
C12 P2 C25 C26 43.8(2) . . . . ?
C19 P2 C25 C27 -69.3(2) . . . . ?
C13 P2 C25 C27 54.1(2) . . . . ?
C12 P2 C25 C27 172.8(2) . . . . ?
C27 C25 C26 P1 137.5(2) . . . . ?
P2 C25 C26 P1 -90.6(2) . . . . ?
O1 P1 C26 C25 -56.9(2) . . . . ?
N1 P1 C26 C25 36.6(2) . . . . ?
C26 C25 C27 C30 176.5(2) . . . . ?
P2 C25 C27 C30 49.1(3) . . . . ?
C26 C25 C27 C29 51.8(3) . . . . ?
P2 C25 C27 C29 -75.5(3) . . . . ?
C26 C25 C27 C28 -67.5(3) . . . . ?
P2 C25 C27 C28 165.2(2) . . . . ?
C1 C2 C31 C34 176.3(3) . . . . ?
C3 C2 C31 C34 -8.6(5) . . . . ?
C1 C2 C31 C32 -64.1(4) . . . . ?
C3 C2 C31 C32 110.9(3) . . . . ?
C1 C2 C31 C33 55.8(4) . . . . ?
C3 C2 C31 C33 -129.1(3) . . . . ?
C3 C4 C35 C36 -8.6(5) . . . . ?
C5 C4 C35 C36 169.3(4) . . . . ?
C3 C4 C35 C37 -129.1(3) . . . . ?
C5 C4 C35 C37 48.8(4) . . . . ?
C3 C4 C35 C38 113.3(4) . . . . ?
C5 C4 C35 C38 -68.9(4) . . . . ?
C57 B1 C39 C44 -11.3(4) . . . . ?
C51 B1 C39 C44 -127.2(3) . . . . ?
C45 B1 C39 C44 110.0(3) . . . . ?
C57 B1 C39 C40 174.8(2) . . . . ?
C51 B1 C39 C40 58.9(3) . . . . ?
C45 B1 C39 C40 -63.8(3) . . . . ?
C44 C39 C40 F1 -177.6(2) . . . . ?
B1 C39 C40 F1 -2.9(4) . . . . ?
C44 C39 C40 C41 1.7(4) . . . . ?
B1 C39 C40 C41 176.4(3) . . . . ?
F1 C40 C41 F2 -0.5(4) . . . . ?
C39 C40 C41 F2 -179.9(3) . . . . ?
F1 C40 C41 C42 179.9(3) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
F2 C41 C42 F3 -1.4(4) . . . . ?
C40 C41 C42 F3 178.2(3) . . . . ?
F2 C41 C42 C43 178.3(3) . . . . ?
C40 C41 C42 C43 -2.1(4) . . . . ?
F3 C42 C43 F4 0.0(4) . . . . ?
C41 C42 C43 F4 -179.7(3) . . . . ?
F3 C42 C43 C44 -179.0(3) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C40 C39 C44 F5 177.4(3) . . . . ?
B1 C39 C44 F5 3.3(4) . . . . ?
C40 C39 C44 C43 -2.6(4) . . . . ?
B1 C39 C44 C43 -176.7(3) . . . . ?
F4 C43 C44 F5 2.2(4) . . . . ?
C42 C43 C44 F5 -178.8(3) . . . . ?
F4 C43 C44 C39 -177.8(3) . . . . ?
C42 C43 C44 C39 1.2(5) . . . . ?
C57 B1 C45 C46 -130.8(3) . . . . ?
C51 B1 C45 C46 -14.6(4) . . . . ?
C39 B1 C45 C46 108.4(3) . . . . ?
C57 B1 C45 C50 55.2(3) . . . . ?
C51 B1 C45 C50 171.4(2) . . . . ?
C39 B1 C45 C50 -65.5(3) . . . . ?
C50 C45 C46 F6 176.9(3) . . . . ?
B1 C45 C46 F6 2.6(5) . . . . ?
C50 C45 C46 C47 -2.4(4) . . . . ?
B1 C45 C46 C47 -176.6(3) . . . . ?
F6 C46 C47 F7 3.6(4) . . . . ?
C45 C46 C47 F7 -177.1(3) . . . . ?
F6 C46 C47 C48 -177.7(3) . . . . ?
C45 C46 C47 C48 1.6(5) . . . . ?
F7 C47 C48 F8 0.1(5) . . . . ?
C46 C47 C48 F8 -178.6(3) . . . . ?
F7 C47 C48 C49 179.0(3) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
F8 C48 C49 F9 -2.6(4) . . . . ?
C47 C48 C49 F9 178.5(3) . . . . ?
F8 C48 C49 C50 177.7(3) . . . . ?
C47 C48 C49 C50 -1.2(5) . . . . ?
F9 C49 C50 F10 0.3(4) . . . . ?
C48 C49 C50 F10 180.0(3) . . . . ?
F9 C49 C50 C45 -179.4(3) . . . . ?
C48 C49 C50 C45 0.3(5) . . . . ?
C46 C45 C50 F10 -178.2(3) . . . . ?
B1 C45 C50 F10 -3.5(4) . . . . ?
C46 C45 C50 C49 1.4(4) . . . . ?
B1 C45 C50 C49 176.2(3) . . . . ?
C57 B1 C51 C56 -108.5(3) . . . . ?
C45 B1 C51 C56 129.2(3) . . . . ?
C39 B1 C51 C56 13.1(4) . . . . ?
C57 B1 C51 C52 63.3(3) . . . . ?
C45 B1 C51 C52 -59.0(3) . . . . ?
C39 B1 C51 C52 -175.1(2) . . . . ?
C56 C51 C52 F11 178.8(2) . . . . ?
B1 C51 C52 F11 5.9(4) . . . . ?
C56 C51 C52 C53 -1.7(4) . . . . ?
B1 C51 C52 C53 -174.6(3) . . . . ?
F11 C52 C53 F12 0.2(4) . . . . ?
C51 C52 C53 F12 -179.3(3) . . . . ?
F11 C52 C53 C54 -179.7(3) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
F12 C53 C54 F13 -0.4(4) . . . . ?
C52 C53 C54 F13 179.5(3) . . . . ?
F12 C53 C54 C55 -179.6(3) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
F13 C54 C55 F14 -0.7(4) . . . . ?
C53 C54 C55 F14 178.5(3) . . . . ?
F13 C54 C55 C56 -179.5(3) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
C52 C51 C56 F15 -177.6(2) . . . . ?
B1 C51 C56 F15 -5.3(4) . . . . ?
C52 C51 C56 C55 1.7(4) . . . . ?
B1 C51 C56 C55 173.9(3) . . . . ?
F14 C55 C56 F15 -0.2(4) . . . . ?
C54 C55 C56 F15 178.5(3) . . . . ?
F14 C55 C56 C51 -179.5(3) . . . . ?
C54 C55 C56 C51 -0.7(4) . . . . ?
C51 B1 C57 C58 -110.9(3) . . . . ?
C45 B1 C57 C58 11.8(4) . . . . ?
C39 B1 C57 C58 126.4(3) . . . . ?
C51 B1 C57 C62 66.1(3) . . . . ?
C45 B1 C57 C62 -171.3(3) . . . . ?
C39 B1 C57 C62 -56.6(4) . . . . ?
C62 C57 C58 F16 -175.5(3) . . . . ?
B1 C57 C58 F16 1.6(5) . . . . ?
C62 C57 C58 C59 5.2(5) . . . . ?
B1 C57 C58 C59 -177.7(3) . . . . ?
F16 C58 C59 F17 -1.2(5) . . . . ?
C57 C58 C59 F17 178.1(3) . . . . ?
F16 C58 C59 C60 178.9(3) . . . . ?
C57 C58 C59 C60 -1.7(5) . . . . ?
F17 C59 C60 F18 -2.0(5) . . . . ?
C58 C59 C60 F18 177.8(3) . . . . ?
F17 C59 C60 C61 178.0(3) . . . . ?
C58 C59 C60 C61 -2.2(5) . . . . ?
F18 C60 C61 F19 2.1(5) . . . . ?
C59 C60 C61 F19 -177.9(3) . . . . ?
F18 C60 C61 C62 -177.9(3) . . . . ?
C59 C60 C61 C62 2.1(5) . . . . ?
F19 C61 C62 F20 -1.2(4) . . . . ?
C60 C61 C62 F20 178.8(3) . . . . ?
F19 C61 C62 C57 -178.2(3) . . . . ?
C60 C61 C62 C57 1.9(5) . . . . ?
C58 C57 C62 F20 177.9(3) . . . . ?
B1 C57 C62 F20 0.6(4) . . . . ?
C58 C57 C62 C61 -5.3(5) . . . . ?
B1 C57 C62 C61 177.4(3) . . . . ?
