#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:12:03 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298114 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/30/1573052.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_1573052
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, C39 H40 N O2 P2'
_chemical_formula_sum            'C63 H40 B F20 N O2 P2'
_chemical_formula_weight         1295.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 96.442(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.884(3)
_cell_length_b                   16.729(4)
_cell_length_c                   31.882(7)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.7475
_cell_measurement_theta_min      2.264
_cell_volume                     6298(3)
_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      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 0.996
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            284303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.844
_diffrn_reflns_theta_min         2.032
_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    0.171
_exptl_absorpt_correction_T_max  0.7433
_exptl_absorpt_correction_T_min  0.7072
_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            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_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          0.178
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         13459
_refine_ls_number_restraints     2148
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²+3.2580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11914
_reflns_number_total             13459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06581f2.cif
_cod_data_source_block           ly114_a_sq
_cod_depositor_comments
'Adding full bibliography for 1573045--1573053.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573052
_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   0.970
_shelx_estimated_absorpt_t_max   0.978
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.68481(11) 0.62273(8) 0.60942(5) 0.0233(3) Uani 1 1 d . . . . .
B1 B 0.17294(13) 0.14153(9) 0.63342(5) 0.0233(3) Uani 1 1 d D . . . .
P2 P 0.34506(3) 0.72753(2) 0.60248(2) 0.02056(8) Uani 1 1 d . . . . .
O2 O 0.41375(8) 0.59457(6) 0.56765(3) 0.0232(2) Uani 1 1 d . . . . .
C2 C 0.75956(12) 0.60704(9) 0.64500(5) 0.0252(3) Uani 1 1 d . . . . .
C3 C 0.80467(12) 0.67563(9) 0.66634(5) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.854749 0.668115 0.691420 0.032 Uiso 1 1 calc R U . . .
C4 C 0.78058(12) 0.75404(9) 0.65302(5) 0.0257(3) Uani 1 1 d . . . . .
C5 C 0.70227(12) 0.76624(8) 0.61740(5) 0.0249(3) Uani 1 1 d . . . . .
H5 H 0.682131 0.818680 0.607890 0.030 Uiso 1 1 calc R U . . .
C6 C 0.65494(11) 0.69960(8) 0.59640(4) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.51160(12) 0.76824(8) 0.54802(4) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.55307(13) 0.81905(9) 0.51887(5) 0.0290(3) Uani 1 1 d . . . . .
H8 H 0.621405 0.806158 0.507530 0.035 Uiso 1 1 calc R U . . .
C9 C 0.49525(14) 0.88833(9) 0.50629(5) 0.0307(3) Uani 1 1 d . . . . .
H9 H 0.522829 0.921893 0.485691 0.037 Uiso 1 1 calc R U . . .
C10 C 0.39776(13) 0.90899(9) 0.52349(5) 0.0288(3) Uani 1 1 d . . . . .
H10 H 0.359268 0.957170 0.515141 0.035 Uiso 1 1 calc R U . . .
P1 P 0.53296(3) 0.60204(2) 0.54629(2) 0.02310(8) Uani 1 1 d . . . . .
O1 O 0.62940(8) 0.56541(6) 0.58244(3) 0.0253(2) Uani 1 1 d . . . . .
N1 N 0.57363(10) 0.69780(7) 0.56096(4) 0.0233(2) Uani 1 1 d . . . . .
C11 C 0.35604(12) 0.85936(9) 0.55297(5) 0.0267(3) Uani 1 1 d . . . . .
H11 H 0.289414 0.873970 0.565019 0.032 Uiso 1 1 calc R U . . .
C12 C 0.41163(12) 0.78782(8) 0.56507(4) 0.0220(3) Uani 1 1 d . . . . .
C13 C 0.36079(12) 0.77427(8) 0.65359(4) 0.0245(3) Uani 1 1 d . . . . .
C14 C 0.46083(13) 0.76284(10) 0.68044(5) 0.0299(3) Uani 1 1 d . . . . .
H14 H 0.520557 0.731739 0.671440 0.036 Uiso 1 1 calc R U . . .
C15 C 0.47234(15) 0.79719(11) 0.72029(5) 0.0366(4) Uani 1 1 d . . . . .
H15 H 0.539455 0.788608 0.738896 0.044 Uiso 1 1 calc R U . . .
C16 C 0.38616(16) 0.84398(11) 0.73301(5) 0.0399(4) Uani 1 1 d . . . . .
H16 H 0.394147 0.866937 0.760435 0.048 Uiso 1 1 calc R U . . .
C17 C 0.28881(15) 0.85744(10) 0.70607(6) 0.0379(4) Uani 1 1 d . . . . .
H17 H 0.230971 0.890764 0.714752 0.046 Uiso 1 1 calc R U . . .
C18 C 0.27509(13) 0.82256(9) 0.66644(5) 0.0294(3) Uani 1 1 d . . . . .
H18 H 0.207650 0.831436 0.648062 0.035 Uiso 1 1 calc R U . . .
C19 C 0.19899(11) 0.71728(8) 0.58210(5) 0.0231(3) Uani 1 1 d . . . . .
C20 C 0.11867(13) 0.69550(9) 0.60882(5) 0.0275(3) Uani 1 1 d . . . . .
H20 H 0.140271 0.688466 0.638191 0.033 Uiso 1 1 calc R U . . .
C21 C 0.00698(13) 0.68427(10) 0.59197(6) 0.0341(3) Uani 1 1 d . . . . .
H21 H -0.048125 0.669517 0.609943 0.041 Uiso 1 1 calc R U . . .
C22 C -0.02477(14) 0.69437(10) 0.54926(6) 0.0366(4) Uani 1 1 d . . . . .
H22 H -0.101810 0.687832 0.538175 0.044 Uiso 1 1 calc R U . . .
C23 C 0.05470(14) 0.71384(10) 0.52270(6) 0.0360(4) Uani 1 1 d . . . . .
H23 H 0.032704 0.719675 0.493283 0.043 Uiso 1 1 calc R U . . .
C24 C 0.16697(13) 0.72495(9) 0.53889(5) 0.0294(3) Uani 1 1 d . . . . .
H24 H 0.221962 0.737788 0.520511 0.035 Uiso 1 1 calc R U . . .
C25 C 0.40540(11) 0.62484(8) 0.60904(4) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.482443 0.627369 0.625214 0.026 Uiso 1 1 calc R U . . .
C26 C 0.32896(11) 0.57246(8) 0.63225(5) 0.0232(3) Uani 1 1 d . . . . .
C27 C 0.34256(13) 0.57080(9) 0.67620(5) 0.0291(3) Uani 1 1 d . . . . .
H27 H 0.400430 0.601651 0.691512 0.035 Uiso 1 1 calc R U . . .
C28 C 0.27117(15) 0.52384(10) 0.69755(5) 0.0351(4) Uani 1 1 d . . . . .
H28 H 0.279908 0.523000 0.727537 0.042 Uiso 1 1 calc R U . . .
C29 C 0.18769(14) 0.47844(10) 0.67544(6) 0.0350(4) Uani 1 1 d . . . . .
H29 H 0.138991 0.446533 0.690197 0.042 Uiso 1 1 calc R U . . .
C30 C 0.17479(13) 0.47930(9) 0.63178(5) 0.0309(3) Uani 1 1 d . . . . .
H30 H 0.117893 0.447363 0.616629 0.037 Uiso 1 1 calc R U . . .
C31 C 0.24482(12) 0.52675(9) 0.60995(5) 0.0268(3) Uani 1 1 d . . . . .
H31 H 0.235140 0.527893 0.579965 0.032 Uiso 1 1 calc R U . . .
C32 C 0.79185(13) 0.52167(9) 0.65882(5) 0.0294(3) Uani 1 1 d . . . . .
C33 C 0.68569(15) 0.47592(10) 0.66814(6) 0.0386(4) Uani 1 1 d . . . . .
H33A H 0.706735 0.421491 0.677284 0.058 Uiso 1 1 calc R U . . .
H33B H 0.631763 0.473679 0.642549 0.058 Uiso 1 1 calc R U . . .
H33C H 0.650690 0.503356 0.690541 0.058 Uiso 1 1 calc R U . . .
C34 C 0.84610(15) 0.47959(10) 0.62322(6) 0.0372(4) Uani 1 1 d . . . . .
H34A H 0.867969 0.425129 0.632041 0.056 Uiso 1 1 calc R U . . .
H34B H 0.913392 0.509352 0.617104 0.056 Uiso 1 1 calc R U . . .
H34C H 0.791509 0.477471 0.597808 0.056 Uiso 1 1 calc R U . . .
C35 C 0.87754(16) 0.52102(11) 0.69834(6) 0.0410(4) Uani 1 1 d . . . . .
H35A H 0.897130 0.465679 0.706146 0.061 Uiso 1 1 calc R U . . .
H35B H 0.844442 0.547152 0.721581 0.061 Uiso 1 1 calc R U . . .
H35C H 0.945989 0.549828 0.692618 0.061 Uiso 1 1 calc R U . . .
C36 C 0.83922(12) 0.82493(9) 0.67699(5) 0.0298(3) Uani 1 1 d . . . . .
C37 C 0.79910(16) 0.83075(11) 0.72089(6) 0.0405(4) Uani 1 1 d . . . . .
H37A H 0.839551 0.874198 0.736744 0.061 Uiso 1 1 calc R U . . .
H37B H 0.814509 0.780185 0.735973 0.061 Uiso 1 1 calc R U . . .
H37C H 0.717554 0.841576 0.718054 0.061 Uiso 1 1 calc R U . . .
C38 C 0.96822(14) 0.81340(11) 0.68151(7) 0.0423(4) Uani 1 1 d . . . . .
H38A H 1.004875 0.858332 0.697352 0.064 Uiso 1 1 calc R U . . .
H38B H 0.994244 0.811087 0.653439 0.064 Uiso 1 1 calc R U . . .
H38C H 0.987847 0.763428 0.696629 0.064 Uiso 1 1 calc R U . . .
C39 C 0.81468(15) 0.90415(10) 0.65337(6) 0.0392(4) Uani 1 1 d . . . . .
H39A H 0.855425 0.947610 0.669105 0.059 Uiso 1 1 calc R U . . .
H39B H 0.733154 0.915001 0.650737 0.059 Uiso 1 1 calc R U . . .
H39C H 0.839793 0.900369 0.625189 0.059 Uiso 1 1 calc R U . . .
F1_1 F 0.06869(8) 0.30101(5) 0.65863(3) 0.0355(2) Uani 1 1 d D U . . .
F2_1 F -0.08578(9) 0.31627(6) 0.71149(4) 0.0498(3) Uani 1 1 d D U . . .
F3_1 F -0.16259(10) 0.18671(7) 0.75149(4) 0.0525(3) Uani 1 1 d D U . . .
F4_1 F -0.08260(8) 0.03858(6) 0.73490(3) 0.0347(2) Uani 1 1 d D U . . .
F5_1 F 0.07785(7) 0.02153(5) 0.68372(3) 0.02825(18) Uani 1 1 d D U . . .
C1_1 C 0.08483(12) 0.16007(8) 0.66888(4) 0.0237(3) Uani 1 1 d D U . . .
C2_1 C 0.03760(13) 0.23329(9) 0.67737(5) 0.0275(3) Uani 1 1 d D U . . .
C3_1 C -0.04406(14) 0.24322(9) 0.70470(6) 0.0343(3) Uani 1 1 d D U . . .
C4_1 C -0.08371(14) 0.17806(10) 0.72483(5) 0.0351(4) Uani 1 1 d D U . . .
C5_1 C -0.04216(13) 0.10343(9) 0.71670(5) 0.0283(3) Uani 1 1 d D U . . .
C6_1 C 0.04006(12) 0.09648(8) 0.68972(4) 0.0240(3) Uani 1 1 d D U . . .
F1_2 F 0.16916(8) -0.03764(5) 0.60909(3) 0.0342(2) Uani 1 1 d D U . . .
F2_2 F 0.01397(10) -0.10793(6) 0.55677(4) 0.0465(3) Uani 1 1 d D U . . .
F3_2 F -0.16034(9) -0.02263(7) 0.51536(3) 0.0477(3) Uani 1 1 d D U . . .
F4_2 F -0.17130(8) 0.13792(6) 0.52860(3) 0.0427(2) Uani 1 1 d D U . . .
F5_2 F -0.01542(8) 0.21130(5) 0.58141(3) 0.0325(2) Uani 1 1 d D U . . .
C1_2 C 0.08893(12) 0.09241(8) 0.59734(4) 0.0241(3) Uani 1 1 d D U . . .
C2_2 C 0.08829(13) 0.01082(9) 0.58955(5) 0.0271(3) Uani 1 1 d D U . . .
C3_2 C 0.00736(14) -0.02835(9) 0.56252(5) 0.0318(3) Uani 1 1 d D U . . .
C4_2 C -0.08020(14) 0.01420(10) 0.54166(5) 0.0332(3) Uani 1 1 d D U . . .
C5_2 C -0.08529(13) 0.09535(10) 0.54836(5) 0.0311(3) Uani 1 1 d D U . . .
C6_2 C -0.00288(12) 0.13175(9) 0.57562(5) 0.0264(3) Uani 1 1 d D U . . .
F1_3 F 0.32976(8) 0.06683(6) 0.58251(3) 0.0367(2) Uani 1 1 d D U . . .
F2_3 F 0.52189(9) -0.00972(8) 0.60854(4) 0.0554(3) Uani 1 1 d D U . . .
F3_3 F 0.59052(9) -0.02529(8) 0.69312(4) 0.0609(3) Uani 1 1 d D U . . .
F4_3 F 0.46288(9) 0.03749(8) 0.74974(3) 0.0497(3) Uani 1 1 d D U . . .
F5_3 F 0.26935(8) 0.10947(6) 0.72545(3) 0.0346(2) Uani 1 1 d D U . . .
C1_3 C 0.28580(12) 0.08970(9) 0.65223(5) 0.0259(3) Uani 1 1 d D U . . .
C2_3 C 0.35768(13) 0.05885(10) 0.62472(5) 0.0308(3) Uani 1 1 d D U . . .
C3_3 C 0.45755(14) 0.01949(11) 0.63721(6) 0.0392(4) Uani 1 1 d D U . . .
C4_3 C 0.49258(14) 0.01161(12) 0.67963(6) 0.0426(4) Uani 1 1 d D U . . .
C5_3 C 0.42738(14) 0.04326(11) 0.70828(5) 0.0369(4) Uani 1 1 d D U . . .
C6_3 C 0.32668(13) 0.08073(9) 0.69438(5) 0.0294(3) Uani 1 1 d D U . . .
F1_4 F 0.30195(8) 0.25532(6) 0.68638(3) 0.0363(2) Uani 1 1 d D U . . .
F2_4 F 0.42965(9) 0.37453(6) 0.66351(4) 0.0488(3) Uani 1 1 d D U . . .
F3_4 F 0.43099(10) 0.41221(6) 0.58027(4) 0.0546(3) Uani 1 1 d D U . . .
F4_4 F 0.30087(10) 0.32553(7) 0.52069(4) 0.0505(3) Uani 1 1 d D U . . .
F5_4 F 0.18200(9) 0.20231(6) 0.54200(3) 0.0382(2) Uani 1 1 d D U . . .
C1_4 C 0.23292(12) 0.22241(9) 0.61588(5) 0.0268(3) Uani 1 1 d D U . . .
C2_4 C 0.29952(13) 0.27013(9) 0.64457(5) 0.0304(3) Uani 1 1 d D U . . .
C3_4 C 0.36644(13) 0.33247(10) 0.63367(6) 0.0366(4) Uani 1 1 d D U . . .
C4_4 C 0.36747(14) 0.35164(9) 0.59179(6) 0.0397(4) Uani 1 1 d D U . . .
C5_4 C 0.30201(15) 0.30760(10) 0.56199(6) 0.0370(4) Uani 1 1 d D U . . .
C6_4 C 0.23816(13) 0.24400(9) 0.57423(5) 0.0311(3) Uani 1 1 d D 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'
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
C2 C1 C6 122.72(13) . . ?
C2 C1 O1 125.93(13) . . ?
C6 C1 O1 111.34(12) . . ?
C1_3 B1 C1_1 113.62(12) . . ?
C1_3 B1 C1_2 113.19(12) . . ?
C1_1 B1 C1_2 100.91(11) . . ?
C1_3 B1 C1_4 100.88(11) . . ?
C1_1 B1 C1_4 114.02(12) . . ?
C1_2 B1 C1_4 114.85(12) . . ?
C19 P2 C13 111.60(7) . . ?
C19 P2 C12 106.95(7) . . ?
C13 P2 C12 110.25(7) . . ?
C19 P2 C25 107.29(6) . . ?
C13 P2 C25 107.43(7) . . ?
C12 P2 C25 113.35(6) . . ?
C25 O2 P1 120.57(8) . . ?
C1 C2 C3 114.55(13) . . ?
C1 C2 C32 121.97(13) . . ?
C3 C2 C32 123.46(14) . . ?
C4 C3 C2 124.30(14) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C3 C4 C5 118.54(13) . . ?
C3 C4 C36 120.50(14) . . ?
C5 C4 C36 120.96(13) . . ?
C6 C5 C4 118.11(13) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C1 C6 C5 121.68(13) . . ?
C1 C6 N1 110.60(12) . . ?
C5 C6 N1 127.72(13) . . ?
C8 C7 C12 119.78(13) . . ?
C8 C7 N1 119.22(13) . . ?
C12 C7 N1 120.98(12) . . ?
C9 C8 C7 120.27(14) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.43(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.95(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
O2 P1 O1 104.22(5) . . ?
O2 P1 N1 100.76(5) . . ?
O1 P1 N1 90.22(6) . . ?
C1 O1 P1 114.60(9) . . ?
C6 N1 C7 120.17(12) . . ?
C6 N1 P1 112.69(9) . . ?
C7 N1 P1 124.72(10) . . ?
C10 C11 C12 120.33(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.20(13) . . ?
C7 C12 P2 125.32(11) . . ?
C11 C12 P2 115.48(11) . . ?
C18 C13 C14 119.84(14) . . ?
C18 C13 P2 120.81(12) . . ?
C14 C13 P2 119.35(11) . . ?
C15 C14 C13 119.59(15) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.13(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.39(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.25(15) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.75(15) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 119.83(14) . . ?
C24 C19 P2 119.71(11) . . ?
C20 C19 P2 120.26(11) . . ?
C21 C20 C19 119.23(15) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 120.57(15) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.31(15) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.02(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.99(15) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O2 C25 C26 110.76(11) . . ?
O2 C25 P2 106.80(9) . . ?
C26 C25 P2 110.11(9) . . ?
O2 C25 H25 109.7 . . ?
C26 C25 H25 109.7 . . ?
P2 C25 H25 109.7 . . ?
C31 C26 C27 119.98(13) . . ?
C31 C26 C25 120.34(13) . . ?
C27 C26 C25 119.68(13) . . ?
C28 C27 C26 119.74(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.31(15) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.07(14) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.27(15) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.62(14) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C35 C32 C2 111.47(13) . . ?
C35 C32 C33 108.87(14) . . ?
C2 C32 C33 109.65(13) . . ?
C35 C32 C34 108.03(13) . . ?
C2 C32 C34 109.09(13) . . ?
C33 C32 C34 109.69(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C4 109.48(13) . . ?
C37 C36 C38 109.40(15) . . ?
C4 C36 C38 110.01(12) . . ?
C37 C36 C39 109.39(14) . . ?
C4 C36 C39 111.83(13) . . ?
C38 C36 C39 106.68(14) . . ?
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 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2_1 C1_1 C6_1 113.41(13) . . ?
C2_1 C1_1 B1 126.88(13) . . ?
C6_1 C1_1 B1 119.23(12) . . ?
F1_1 C2_1 C3_1 115.04(13) . . ?
F1_1 C2_1 C1_1 121.17(13) . . ?
C3_1 C2_1 C1_1 123.79(14) . . ?
F2_1 C3_1 C4_1 119.56(14) . . ?
F2_1 C3_1 C2_1 120.46(15) . . ?
C4_1 C3_1 C2_1 119.98(14) . . ?
F3_1 C4_1 C3_1 120.70(15) . . ?
F3_1 C4_1 C5_1 120.49(15) . . ?
C3_1 C4_1 C5_1 118.81(14) . . ?
F4_1 C5_1 C6_1 120.96(14) . . ?
F4_1 C5_1 C4_1 119.81(14) . . ?
C6_1 C5_1 C4_1 119.23(14) . . ?
F5_1 C6_1 C5_1 115.89(13) . . ?
F5_1 C6_1 C1_1 119.36(13) . . ?
C5_1 C6_1 C1_1 124.74(13) . . ?
C2_2 C1_2 C6_2 112.85(13) . . ?
C2_2 C1_2 B1 127.15(13) . . ?
C6_2 C1_2 B1 119.32(12) . . ?
F1_2 C2_2 C3_2 114.27(13) . . ?
F1_2 C2_2 C1_2 121.15(13) . . ?
C3_2 C2_2 C1_2 124.57(14) . . ?
F2_2 C3_2 C4_2 120.01(14) . . ?
F2_2 C3_2 C2_2 120.41(14) . . ?
C4_2 C3_2 C2_2 119.59(14) . . ?
F3_2 C4_2 C3_2 120.70(15) . . ?
F3_2 C4_2 C5_2 120.52(15) . . ?
C3_2 C4_2 C5_2 118.78(14) . . ?
F4_2 C5_2 C6_2 120.78(14) . . ?
F4_2 C5_2 C4_2 119.63(14) . . ?
C6_2 C5_2 C4_2 119.58(14) . . ?
F5_2 C6_2 C5_2 116.07(13) . . ?
F5_2 C6_2 C1_2 119.31(13) . . ?
C5_2 C6_2 C1_2 124.61(14) . . ?
C6_3 C1_3 C2_3 113.48(13) . . ?
C6_3 C1_3 B1 126.24(13) . . ?
C2_3 C1_3 B1 119.80(13) . . ?
F1_3 C2_3 C3_3 116.19(14) . . ?
F1_3 C2_3 C1_3 119.35(13) . . ?
C3_3 C2_3 C1_3 124.46(15) . . ?
F2_3 C3_3 C4_3 119.99(15) . . ?
F2_3 C3_3 C2_3 120.90(16) . . ?
C4_3 C3_3 C2_3 119.09(15) . . ?
F3_3 C4_3 C5_3 119.91(16) . . ?
F3_3 C4_3 C3_3 120.92(16) . . ?
C5_3 C4_3 C3_3 119.17(15) . . ?
F4_3 C5_3 C4_3 119.29(15) . . ?
F4_3 C5_3 C6_3 120.90(15) . . ?
C4_3 C5_3 C6_3 119.81(15) . . ?
F5_3 C6_3 C5_3 114.63(14) . . ?
F5_3 C6_3 C1_3 121.44(13) . . ?
C5_3 C6_3 C1_3 123.93(15) . . ?
C6_4 C1_4 C2_4 113.41(14) . . ?
C6_4 C1_4 B1 127.21(13) . . ?
C2_4 C1_4 B1 118.77(13) . . ?
F1_4 C2_4 C3_4 115.94(15) . . ?
F1_4 C2_4 C1_4 119.35(13) . . ?
C3_4 C2_4 C1_4 124.71(16) . . ?
F2_4 C3_4 C4_4 120.04(15) . . ?
F2_4 C3_4 C2_4 120.67(17) . . ?
C4_4 C3_4 C2_4 119.29(16) . . ?
F3_4 C4_4 C5_4 120.61(17) . . ?
F3_4 C4_4 C3_4 120.64(17) . . ?
C5_4 C4_4 C3_4 118.75(15) . . ?
F4_4 C5_4 C4_4 119.94(15) . . ?
F4_4 C5_4 C6_4 119.93(17) . . ?
C4_4 C5_4 C6_4 120.12(16) . . ?
F5_4 C6_4 C1_4 121.47(14) . . ?
F5_4 C6_4 C5_4 114.82(14) . . ?
C1_4 C6_4 C5_4 123.69(16) . . ?
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
C1 C2 1.385(2) . ?
C1 C6 1.385(2) . ?
C1 O1 1.4022(17) . ?
B1 C1_3 1.652(2) . ?
B1 C1_1 1.654(2) . ?
B1 C1_2 1.654(2) . ?
B1 C1_4 1.656(2) . ?
P2 C19 1.7922(15) . ?
P2 C13 1.7982(15) . ?
P2 C12 1.8104(14) . ?
P2 C25 1.8643(14) . ?
O2 C25 1.4271(17) . ?
O2 P1 1.6442(11) . ?
C2 C3 1.409(2) . ?
C2 C32 1.531(2) . ?
C3 C4 1.399(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C4 C36 1.535(2) . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 N1 1.4022(19) . ?
C7 C8 1.390(2) . ?
C7 C12 1.400(2) . ?
C7 N1 1.4262(18) . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
P1 O1 1.6496(11) . ?
P1 N1 1.7228(13) . ?
C11 C12 1.400(2) . ?
C11 H11 0.9500 . ?
C13 C18 1.397(2) . ?
C13 C14 1.398(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.393(2) . ?
C19 C20 1.397(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.5139(18) . ?
C25 H25 1.0000 . ?
C26 C31 1.390(2) . ?
C26 C27 1.392(2) . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C35 1.529(2) . ?
C32 C33 1.533(2) . ?
C32 C34 1.537(2) . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.531(2) . ?
C36 C38 1.536(2) . ?
C36 C39 1.536(2) . ?
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 . ?
F1_1 C2_1 1.3514(17) . ?
F2_1 C3_1 1.3455(18) . ?
F3_1 C4_1 1.3420(18) . ?
F4_1 C5_1 1.3441(17) . ?
F5_1 C6_1 1.3526(16) . ?
C1_1 C2_1 1.387(2) . ?
C1_1 C6_1 1.391(2) . ?
C2_1 C3_1 1.385(2) . ?
C3_1 C4_1 1.375(2) . ?
C4_1 C5_1 1.378(2) . ?
C5_1 C6_1 1.377(2) . ?
F1_2 C2_2 1.3544(17) . ?
F2_2 C3_2 1.3472(18) . ?
F3_2 C4_2 1.3457(18) . ?
F4_2 C5_2 1.3432(18) . ?
F5_2 C6_2 1.3540(17) . ?
C1_2 C2_2 1.387(2) . ?
C1_2 C6_2 1.390(2) . ?
C2_2 C3_2 1.383(2) . ?
C3_2 C4_2 1.370(2) . ?
C4_2 C5_2 1.377(2) . ?
C5_2 C6_2 1.376(2) . ?
F1_3 C2_3 1.3559(18) . ?
F2_3 C3_3 1.3475(19) . ?
F3_3 C4_3 1.3448(19) . ?
F4_3 C5_3 1.3450(19) . ?
F5_3 C6_3 1.3519(18) . ?
C1_3 C6_3 1.385(2) . ?
C1_3 C2_3 1.390(2) . ?
C2_3 C3_3 1.376(2) . ?
C3_3 C4_3 1.376(3) . ?
C4_3 C5_3 1.369(3) . ?
C5_3 C6_3 1.379(2) . ?
F1_4 C2_4 1.3531(19) . ?
F2_4 C3_4 1.343(2) . ?
F3_4 C4_4 1.3392(18) . ?
F4_4 C5_4 1.349(2) . ?
F5_4 C6_4 1.3543(19) . ?
C1_4 C6_4 1.384(2) . ?
C1_4 C2_4 1.392(2) . ?
C2_4 C3_4 1.379(2) . ?
C3_4 C4_4 1.375(3) . ?
C4_4 C5_4 1.373(3) . ?
C5_4 C6_4 1.388(2) . ?
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
C6 C1 C2 C3 -1.3(2) . . . . ?
O1 C1 C2 C3 179.23(12) . . . . ?
C6 C1 C2 C32 -179.80(13) . . . . ?
O1 C1 C2 C32 0.8(2) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C32 C2 C3 C4 176.67(13) . . . . ?
C2 C3 C4 C5 3.4(2) . . . . ?
C2 C3 C4 C36 -176.46(13) . . . . ?
C3 C4 C5 C6 -1.8(2) . . . . ?
C36 C4 C5 C6 178.02(12) . . . . ?
C2 C1 C6 C5 2.8(2) . . . . ?
O1 C1 C6 C5 -177.68(12) . . . . ?
C2 C1 C6 N1 -176.78(12) . . . . ?
O1 C1 C6 N1 2.72(15) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C4 C5 C6 N1 178.41(13) . . . . ?
C12 C7 C8 C9 -0.8(2) . . . . ?
N1 C7 C8 C9 -179.05(14) . . . . ?
C7 C8 C9 C10 2.0(2) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
C25 O2 P1 O1 51.09(10) . . . . ?
C25 O2 P1 N1 -41.91(11) . . . . ?
C2 C1 O1 P1 172.40(11) . . . . ?
C6 C1 O1 P1 -7.08(14) . . . . ?
O2 P1 O1 C1 -94.07(9) . . . . ?
N1 P1 O1 C1 7.09(9) . . . . ?
C1 C6 N1 C7 165.54(12) . . . . ?
C5 C6 N1 C7 -14.0(2) . . . . ?
C1 C6 N1 P1 2.40(14) . . . . ?
C5 C6 N1 P1 -177.17(11) . . . . ?
C8 C7 N1 C6 91.24(17) . . . . ?
C12 C7 N1 C6 -87.02(16) . . . . ?
C8 C7 N1 P1 -107.76(14) . . . . ?
C12 C7 N1 P1 73.98(16) . . . . ?
O2 P1 N1 C6 99.12(10) . . . . ?
O1 P1 N1 C6 -5.41(10) . . . . ?
O2 P1 N1 C7 -63.12(12) . . . . ?
O1 P1 N1 C7 -167.65(11) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C8 C7 C12 C11 -1.2(2) . . . . ?
N1 C7 C12 C11 177.09(13) . . . . ?
C8 C7 C12 P2 178.80(11) . . . . ?
N1 C7 C12 P2 -3.0(2) . . . . ?
C10 C11 C12 C7 1.9(2) . . . . ?
C10 C11 C12 P2 -178.05(11) . . . . ?
C19 P2 C12 C7 -129.65(12) . . . . ?
C13 P2 C12 C7 108.84(13) . . . . ?
C25 P2 C12 C7 -11.61(15) . . . . ?
C19 P2 C12 C11 50.31(12) . . . . ?
C13 P2 C12 C11 -71.19(12) . . . . ?
C25 P2 C12 C11 168.35(10) . . . . ?
C19 P2 C13 C18 -22.96(14) . . . . ?
C12 P2 C13 C18 95.74(13) . . . . ?
C25 P2 C13 C18 -140.31(12) . . . . ?
C19 P2 C13 C14 157.94(12) . . . . ?
C12 P2 C13 C14 -83.36(13) . . . . ?
C25 P2 C13 C14 40.59(13) . . . . ?
C18 C13 C14 C15 2.4(2) . . . . ?
P2 C13 C14 C15 -178.47(13) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 1.7(3) . . . . ?
C16 C17 C18 C13 -0.7(3) . . . . ?
C14 C13 C18 C17 -1.4(2) . . . . ?
P2 C13 C18 C17 179.53(12) . . . . ?
C13 P2 C19 C24 145.13(12) . . . . ?
C12 P2 C19 C24 24.48(13) . . . . ?
C25 P2 C19 C24 -97.44(12) . . . . ?
C13 P2 C19 C20 -39.89(14) . . . . ?
C12 P2 C19 C20 -160.54(11) . . . . ?
C25 P2 C19 C20 77.53(13) . . . . ?
C24 C19 C20 C21 -2.0(2) . . . . ?
P2 C19 C20 C21 -176.99(11) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C19 -0.7(2) . . . . ?
C20 C19 C24 C23 2.4(2) . . . . ?
P2 C19 C24 C23 177.36(12) . . . . ?
P1 O2 C25 C26 -144.88(9) . . . . ?
P1 O2 C25 P2 95.22(9) . . . . ?
C19 P2 C25 O2 71.49(10) . . . . ?
C13 P2 C25 O2 -168.38(8) . . . . ?
C12 P2 C25 O2 -46.34(11) . . . . ?
C19 P2 C25 C26 -48.83(11) . . . . ?
C13 P2 C25 C26 71.30(11) . . . . ?
C12 P2 C25 C26 -166.66(9) . . . . ?
O2 C25 C26 C31 -25.76(17) . . . . ?
P2 C25 C26 C31 92.14(14) . . . . ?
O2 C25 C26 C27 154.85(12) . . . . ?
P2 C25 C26 C27 -87.24(14) . . . . ?
C31 C26 C27 C28 -0.5(2) . . . . ?
C25 C26 C27 C28 178.87(13) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C29 C30 C31 -0.9(2) . . . . ?
C27 C26 C31 C30 -0.2(2) . . . . ?
C25 C26 C31 C30 -179.60(13) . . . . ?
C29 C30 C31 C26 0.9(2) . . . . ?
C1 C2 C32 C35 178.66(14) . . . . ?
C3 C2 C32 C35 0.3(2) . . . . ?
C1 C2 C32 C33 -60.70(18) . . . . ?
C3 C2 C32 C33 120.98(16) . . . . ?
C1 C2 C32 C34 59.44(18) . . . . ?
C3 C2 C32 C34 -118.87(16) . . . . ?
C3 C4 C36 C37 -67.34(18) . . . . ?
C5 C4 C36 C37 112.83(16) . . . . ?
C3 C4 C36 C38 52.91(19) . . . . ?
C5 C4 C36 C38 -126.92(16) . . . . ?
C3 C4 C36 C39 171.26(14) . . . . ?
C5 C4 C36 C39 -8.56(19) . . . . ?
C1_3 B1 C1_1 C2_1 131.13(15) . . . . ?
C1_2 B1 C1_1 C2_1 -107.41(16) . . . . ?
C1_4 B1 C1_1 C2_1 16.3(2) . . . . ?
C1_3 B1 C1_1 C6_1 -57.30(17) . . . . ?
C1_2 B1 C1_1 C6_1 64.16(15) . . . . ?
C1_4 B1 C1_1 C6_1 -172.17(12) . . . . ?
C6_1 C1_1 C2_1 F1_1 -177.79(13) . . . . ?
B1 C1_1 C2_1 F1_1 -5.8(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 1.6(2) . . . . ?
B1 C1_1 C2_1 C3_1 173.57(15) . . . . ?
F1_1 C2_1 C3_1 F2_1 -0.8(2) . . . . ?
C1_1 C2_1 C3_1 F2_1 179.79(15) . . . . ?
F1_1 C2_1 C3_1 C4_1 178.64(15) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.8(3) . . . . ?
F2_1 C3_1 C4_1 F3_1 -0.7(3) . . . . ?
C2_1 C3_1 C4_1 F3_1 179.82(15) . . . . ?
F2_1 C3_1 C4_1 C5_1 178.38(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.1(3) . . . . ?
F3_1 C4_1 C5_1 F4_1 1.4(2) . . . . ?
C3_1 C4_1 C5_1 F4_1 -177.69(15) . . . . ?
F3_1 C4_1 C5_1 C6_1 -178.99(15) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.9(2) . . . . ?
F4_1 C5_1 C6_1 F5_1 -1.3(2) . . . . ?
C4_1 C5_1 C6_1 F5_1 179.12(14) . . . . ?
F4_1 C5_1 C6_1 C1_1 178.56(13) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.0(2) . . . . ?
C2_1 C1_1 C6_1 F5_1 179.15(12) . . . . ?
B1 C1_1 C6_1 F5_1 6.50(19) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.7(2) . . . . ?
B1 C1_1 C6_1 C5_1 -173.35(13) . . . . ?
C1_3 B1 C1_2 C2_2 16.9(2) . . . . ?
C1_1 B1 C1_2 C2_2 -104.91(16) . . . . ?
C1_4 B1 C1_2 C2_2 131.98(15) . . . . ?
C1_3 B1 C1_2 C6_2 -173.29(12) . . . . ?
C1_1 B1 C1_2 C6_2 64.94(15) . . . . ?
C1_4 B1 C1_2 C6_2 -58.16(17) . . . . ?
C6_2 C1_2 C2_2 F1_2 -177.77(13) . . . . ?
B1 C1_2 C2_2 F1_2 -7.4(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.3(2) . . . . ?
B1 C1_2 C2_2 C3_2 171.74(14) . . . . ?
F1_2 C2_2 C3_2 F2_2 -1.2(2) . . . . ?
C1_2 C2_2 C3_2 F2_2 179.69(14) . . . . ?
F1_2 C2_2 C3_2 C4_2 178.56(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.6(2) . . . . ?
F2_2 C3_2 C4_2 F3_2 0.1(2) . . . . ?
C2_2 C3_2 C4_2 F3_2 -179.65(15) . . . . ?
F2_2 C3_2 C4_2 C5_2 179.54(15) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.2(2) . . . . ?
F3_2 C4_2 C5_2 F4_2 0.3(2) . . . . ?
C3_2 C4_2 C5_2 F4_2 -179.17(15) . . . . ?
F3_2 C4_2 C5_2 C6_2 179.55(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.1(2) . . . . ?
F4_2 C5_2 C6_2 F5_2 0.9(2) . . . . ?
C4_2 C5_2 C6_2 F5_2 -178.29(14) . . . . ?
F4_2 C5_2 C6_2 C1_2 -179.96(14) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.8(2) . . . . ?
C2_2 C1_2 C6_2 F5_2 177.63(13) . . . . ?
B1 C1_2 C6_2 F5_2 6.4(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.4(2) . . . . ?
B1 C1_2 C6_2 C5_2 -172.68(14) . . . . ?
C1_1 B1 C1_3 C6_3 -18.8(2) . . . . ?
C1_2 B1 C1_3 C6_3 -133.10(15) . . . . ?
C1_4 B1 C1_3 C6_3 103.68(16) . . . . ?
C1_1 B1 C1_3 C2_3 169.73(13) . . . . ?
C1_2 B1 C1_3 C2_3 55.39(18) . . . . ?
C1_4 B1 C1_3 C2_3 -67.82(16) . . . . ?
C6_3 C1_3 C2_3 F1_3 -177.23(13) . . . . ?
B1 C1_3 C2_3 F1_3 -4.7(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 3.0(2) . . . . ?
B1 C1_3 C2_3 C3_3 175.54(15) . . . . ?
F1_3 C2_3 C3_3 F2_3 -0.7(3) . . . . ?
C1_3 C2_3 C3_3 F2_3 179.06(16) . . . . ?
F1_3 C2_3 C3_3 C4_3 177.94(16) . . . . ?
C1_3 C2_3 C3_3 C4_3 -2.3(3) . . . . ?
F2_3 C3_3 C4_3 F3_3 -0.3(3) . . . . ?
C2_3 C3_3 C4_3 F3_3 -178.92(18) . . . . ?
F2_3 C3_3 C4_3 C5_3 178.52(18) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.1(3) . . . . ?
F3_3 C4_3 C5_3 F4_3 0.5(3) . . . . ?
C3_3 C4_3 C5_3 F4_3 -178.27(17) . . . . ?
F3_3 C4_3 C5_3 C6_3 -179.68(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.5(3) . . . . ?
F4_3 C5_3 C6_3 F5_3 -0.4(2) . . . . ?
C4_3 C5_3 C6_3 F5_3 179.83(16) . . . . ?
F4_3 C5_3 C6_3 C1_3 179.14(15) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.7(3) . . . . ?
C2_3 C1_3 C6_3 F5_3 177.97(14) . . . . ?
B1 C1_3 C6_3 F5_3 6.0(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.5(2) . . . . ?
B1 C1_3 C6_3 C5_3 -173.47(15) . . . . ?
C1_3 B1 C1_4 C6_4 108.55(16) . . . . ?
C1_1 B1 C1_4 C6_4 -129.28(15) . . . . ?
C1_2 B1 C1_4 C6_4 -13.5(2) . . . . ?
C1_3 B1 C1_4 C2_4 -61.78(16) . . . . ?
C1_1 B1 C1_4 C2_4 60.38(17) . . . . ?
C1_2 B1 C1_4 C2_4 176.15(13) . . . . ?
C6_4 C1_4 C2_4 F1_4 180.00(13) . . . . ?
B1 C1_4 C2_4 F1_4 -8.4(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.9(2) . . . . ?
B1 C1_4 C2_4 C3_4 170.71(14) . . . . ?
F1_4 C2_4 C3_4 F2_4 0.3(2) . . . . ?
C1_4 C2_4 C3_4 F2_4 -178.80(14) . . . . ?
F1_4 C2_4 C3_4 C4_4 -179.33(14) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.6(2) . . . . ?
F2_4 C3_4 C4_4 F3_4 -0.1(2) . . . . ?
C2_4 C3_4 C4_4 F3_4 179.53(14) . . . . ?
F2_4 C3_4 C4_4 C5_4 180.00(14) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.4(2) . . . . ?
F3_4 C4_4 C5_4 F4_4 -0.4(2) . . . . ?
C3_4 C4_4 C5_4 F4_4 179.53(14) . . . . ?
F3_4 C4_4 C5_4 C6_4 178.78(14) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.3(2) . . . . ?
C2_4 C1_4 C6_4 F5_4 177.57(13) . . . . ?
B1 C1_4 C6_4 F5_4 6.8(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.9(2) . . . . ?
B1 C1_4 C6_4 C5_4 -171.66(14) . . . . ?
F4_4 C5_4 C6_4 F5_4 2.6(2) . . . . ?
C4_4 C5_4 C6_4 F5_4 -176.51(14) . . . . ?
F4_4 C5_4 C6_4 C1_4 -178.82(14) . . . . ?
C4_4 C5_4 C6_4 C1_4 2.0(2) . . . . ?
