#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:12:03 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573045.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_1573045
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, C40 H40 N O P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H44 B Cl4 F20 N O P2'
_chemical_formula_weight         1461.57
_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 2023, 
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                87.59(2)
_cell_angle_beta                 75.11(2)
_cell_angle_gamma                79.81(2)
_cell_formula_units_Z            2
_cell_length_a                   13.370(6)
_cell_length_b                   15.247(8)
_cell_length_c                   16.300(6)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.787
_cell_measurement_theta_min      2.298
_cell_volume                     3161(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.973
_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  0.1014
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12120
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.025
_diffrn_reflns_theta_min         1.871
_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    0.342
_exptl_absorpt_correction_T_max  0.745263
_exptl_absorpt_correction_T_min  0.593959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: 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    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_recrystallization_method
'Single crystals suitable for X-ray diffraction were grown by gas phase diffusion of pentane into the CH2Cl2 solution at -40℃'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         12120
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+5.6160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10088
_reflns_number_total             12120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06581f2.cif
_cod_data_source_block           ly061_a
_cod_depositor_comments
'Adding full bibliography for 1573045--1573053.cif.'
_cod_database_code               1573045
_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.
;
_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
P1 P 0.31458(5) 0.32480(5) 0.45868(4) 0.02149(16) Uani 1 1 d . . . . .
P2 P 0.12035(6) 0.51086(5) 0.51199(4) 0.02751(17) Uani 1 1 d . . . . .
F1 F 0.87407(13) -0.05261(11) 0.67901(11) 0.0307(4) Uani 1 1 d . . . . .
F2 F 1.07602(14) -0.07696(12) 0.59317(11) 0.0362(4) Uani 1 1 d . . . . .
F3 F 1.20145(14) 0.03612(13) 0.61674(13) 0.0438(5) Uani 1 1 d . . . . .
F4 F 1.11817(15) 0.17897(13) 0.72234(13) 0.0427(5) Uani 1 1 d . . . . .
F5 F 0.91575(14) 0.21369(11) 0.79730(11) 0.0344(4) Uani 1 1 d . . . . .
F6 F 0.82986(15) 0.11006(12) 0.93204(11) 0.0382(4) Uani 1 1 d . . . . .
F7 F 0.75986(18) 0.23225(15) 1.05576(12) 0.0506(5) Uani 1 1 d . . . . .
F8 F 0.59378(19) 0.36490(14) 1.05267(12) 0.0523(5) Uani 1 1 d . . . . .
F9 F 0.50134(17) 0.37197(14) 0.92175(13) 0.0483(5) Uani 1 1 d . . . . .
F10 F 0.57242(14) 0.25489(12) 0.79616(11) 0.0367(4) Uani 1 1 d . . . . .
F11 F 0.76764(14) 0.25287(11) 0.68028(11) 0.0322(4) Uani 1 1 d . . . . .
F12 F 0.73389(17) 0.27861(12) 0.52627(11) 0.0438(5) Uani 1 1 d . . . . .
F13 F 0.66492(16) 0.15244(13) 0.45262(11) 0.0429(5) Uani 1 1 d . . . . .
F14 F 0.62484(15) 0.00042(13) 0.53970(11) 0.0382(4) Uani 1 1 d . . . . .
F15 F 0.65835(14) -0.02843(11) 0.69104(10) 0.0323(4) Uani 1 1 d . . . . .
F16 F 0.87860(15) -0.06925(12) 0.85312(11) 0.0380(4) Uani 1 1 d . . . . .
F17 F 0.7968(2) -0.19724(13) 0.94619(13) 0.0542(6) Uani 1 1 d . . . . .
F18 F 0.5855(2) -0.19472(15) 0.98847(13) 0.0637(7) Uani 1 1 d . . . . .
F19 F 0.45771(17) -0.05737(15) 0.93476(13) 0.0547(6) Uani 1 1 d . . . . .
F20 F 0.53773(14) 0.07303(13) 0.84043(12) 0.0384(4) Uani 1 1 d . . . . .
O1 O 0.08475(17) 0.58083(13) 0.59298(12) 0.0312(5) Uani 1 1 d . . . . .
N1 N 0.12727(19) 0.41890(16) 0.57608(14) 0.0255(5) Uani 1 1 d . . . . .
C1 C 0.1854(2) 0.29777(19) 0.47799(16) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.1698(2) 0.2218(2) 0.44030(18) 0.0290(6) Uani 1 1 d . . . . .
H2 H 0.220751 0.194745 0.392224 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0790(3) 0.1870(2) 0.47416(19) 0.0346(7) Uani 1 1 d . . . . .
H3 H 0.066834 0.136348 0.448593 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0060(2) 0.2259(2) 0.54540(19) 0.0348(7) Uani 1 1 d . . . . .
H4 H -0.055027 0.200383 0.569008 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0200(2) 0.3012(2) 0.58285(18) 0.0305(6) Uani 1 1 d . . . . .
H5 H -0.030908 0.327241 0.631453 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1090(2) 0.33789(19) 0.54860(16) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.1177(2) 0.44501(19) 0.66048(16) 0.0241(6) Uani 1 1 d . . . . .
C8 C 0.1314(2) 0.39047(18) 0.72804(16) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.147571 0.327539 0.721415 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1209(2) 0.43008(18) 0.80648(16) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.0935(2) 0.52269(18) 0.81370(17) 0.0249(6) Uani 1 1 d . . . . .
H10 H 0.084053 0.548784 0.867660 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0790(2) 0.58002(18) 0.74573(17) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.0953(2) 0.53711(19) 0.66925(17) 0.0264(6) Uani 1 1 d . . . . .
C13 C 0.1385(2) 0.37061(18) 0.88197(16) 0.0248(6) Uani 1 1 d . . . . .
C14 C 0.2385(3) 0.3010(2) 0.8535(2) 0.0400(8) Uani 1 1 d . . . . .
H14A H 0.230264 0.262479 0.809905 0.060 Uiso 1 1 calc R U . . .
H14B H 0.250580 0.264855 0.902291 0.060 Uiso 1 1 calc R U . . .
H14C H 0.298511 0.331218 0.830096 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1520(3) 0.4244(2) 0.95486(18) 0.0337(7) Uani 1 1 d . . . . .
H15A H 0.211603 0.455666 0.934045 0.051 Uiso 1 1 calc R U . . .
H15B H 0.164970 0.383895 1.000737 0.051 Uiso 1 1 calc R U . . .
H15C H 0.087902 0.467871 0.976305 0.051 Uiso 1 1 calc R U . . .
C16 C 0.0441(3) 0.3235(2) 0.91446(19) 0.0355(7) Uani 1 1 d . . . . .
H16A H 0.033907 0.290569 0.867746 0.053 Uiso 1 1 calc R U . . .
H16B H -0.018935 0.367823 0.936767 0.053 Uiso 1 1 calc R U . . .
H16C H 0.056732 0.281980 0.959697 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0429(3) 0.6815(2) 0.75806(18) 0.0331(7) Uani 1 1 d . . . . .
C18 C 0.0382(3) 0.7109(2) 0.8473(2) 0.0401(8) Uani 1 1 d . . . . .
H18A H 0.108056 0.695121 0.857998 0.060 Uiso 1 1 calc R U . . .
H18B H -0.011673 0.680991 0.888821 0.060 Uiso 1 1 calc R U . . .
H18C H 0.015246 0.775591 0.852629 0.060 Uiso 1 1 calc R U . . .
C19 C -0.0679(3) 0.7045(2) 0.7446(2) 0.0499(10) Uani 1 1 d . . . . .
H19A H -0.066848 0.685379 0.687670 0.075 Uiso 1 1 calc R U . . .
H19B H -0.091898 0.769081 0.750152 0.075 Uiso 1 1 calc R U . . .
H19C H -0.115739 0.673951 0.787196 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1172(4) 0.7330(2) 0.6949(2) 0.0556(11) Uani 1 1 d . . . . .
H20A H 0.118663 0.717356 0.636862 0.083 Uiso 1 1 calc R U . . .
H20B H 0.188067 0.717395 0.703546 0.083 Uiso 1 1 calc R U . . .
H20C H 0.092356 0.797109 0.703946 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2601(2) 0.51237(19) 0.47117(17) 0.0279(6) Uani 1 1 d . . . . .
H21 H 0.282444 0.568374 0.469080 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3340(2) 0.44096(19) 0.44379(17) 0.0251(6) Uani 1 1 d . . . . .
C23 C 0.4400(2) 0.45121(19) 0.38946(18) 0.0274(6) Uani 1 1 d . . . . .
C24 C 0.5332(2) 0.4147(2) 0.4104(2) 0.0352(7) Uani 1 1 d . . . . .
H24 H 0.531078 0.382290 0.461679 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6289(3) 0.4253(2) 0.3569(2) 0.0409(8) Uani 1 1 d . . . . .
H25 H 0.692109 0.401637 0.372370 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6329(3) 0.4700(3) 0.2813(2) 0.0467(9) Uani 1 1 d . . . . .
H26 H 0.698992 0.476022 0.244368 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5420(3) 0.5060(3) 0.2590(2) 0.0498(9) Uani 1 1 d . . . . .
H27 H 0.545348 0.536692 0.206743 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4449(3) 0.4975(2) 0.3130(2) 0.0394(7) Uani 1 1 d . . . . .
H28 H 0.381976 0.523060 0.297852 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3912(2) 0.26979(19) 0.36166(18) 0.0285(6) Uani 1 1 d . . . . .
C30 C 0.4795(3) 0.2062(3) 0.3597(2) 0.0480(9) Uani 1 1 d . . . . .
H30 H 0.497641 0.186701 0.410898 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5414(3) 0.1711(3) 0.2821(3) 0.0684(14) Uani 1 1 d . . . . .
H31 H 0.601239 0.126380 0.280277 0.082 Uiso 1 1 calc R U . . .
C32 C 0.5162(4) 0.2010(3) 0.2083(3) 0.0646(13) Uani 1 1 d . . . . .
H32 H 0.560245 0.178328 0.155390 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4281(4) 0.2635(3) 0.2100(2) 0.0568(11) Uani 1 1 d . . . . .
H33 H 0.410582 0.282611 0.158422 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3646(3) 0.2987(2) 0.28671(19) 0.0395(7) Uani 1 1 d . . . . .
H34 H 0.303663 0.342122 0.288080 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3619(2) 0.27678(19) 0.54682(17) 0.0253(6) Uani 1 1 d . . . . .
C36 C 0.4017(2) 0.3253(2) 0.59714(17) 0.0272(6) Uani 1 1 d . . . . .
H36 H 0.403635 0.386812 0.586417 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4389(2) 0.2832(2) 0.66348(18) 0.0330(7) Uani 1 1 d . . . . .
H37 H 0.467762 0.315870 0.697375 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4342(2) 0.1940(2) 0.68055(19) 0.0347(7) Uani 1 1 d . . . . .
H38 H 0.460076 0.165779 0.725894 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3923(3) 0.1461(2) 0.6320(2) 0.0367(7) Uani 1 1 d . . . . .
H39 H 0.388158 0.085240 0.644359 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3560(2) 0.1870(2) 0.5650(2) 0.0342(7) Uani 1 1 d . . . . .
H40 H 0.327161 0.153974 0.531357 0.041 Uiso 1 1 calc R U . . .
C41 C 0.8827(2) 0.08005(18) 0.74546(17) 0.0241(5) Uani 1 1 d . . . . .
C42 C 0.9506(2) 0.13672(18) 0.75156(18) 0.0270(6) Uani 1 1 d . . . . .
C43 C 1.0565(2) 0.1220(2) 0.7117(2) 0.0321(6) Uani 1 1 d . . . . .
C44 C 1.0996(2) 0.0500(2) 0.6585(2) 0.0310(6) Uani 1 1 d . . . . .
C45 C 1.0360(2) -0.00707(19) 0.64702(18) 0.0288(6) Uani 1 1 d . . . . .
C46 C 0.9316(2) 0.00789(18) 0.69111(17) 0.0260(6) Uani 1 1 d . . . . .
C47 C 0.7080(2) 0.17686(18) 0.85549(17) 0.0253(6) Uani 1 1 d . . . . .
C48 C 0.7490(2) 0.17528(19) 0.92568(18) 0.0301(6) Uani 1 1 d . . . . .
C49 C 0.7140(3) 0.2378(2) 0.99076(19) 0.0366(7) Uani 1 1 d . . . . .
C50 C 0.6307(3) 0.3045(2) 0.98958(19) 0.0368(7) Uani 1 1 d . . . . .
C51 C 0.5847(3) 0.3081(2) 0.9231(2) 0.0348(7) Uani 1 1 d . . . . .
C52 C 0.6239(2) 0.2454(2) 0.85842(18) 0.0291(6) Uani 1 1 d . . . . .
C53 C 0.7133(2) 0.11161(18) 0.69648(17) 0.0246(6) Uani 1 1 d . . . . .
C54 C 0.7304(2) 0.18795(18) 0.64847(18) 0.0259(6) Uani 1 1 d . . . . .
C55 C 0.7155(2) 0.20264(19) 0.56831(18) 0.0293(6) Uani 1 1 d . . . . .
C56 C 0.6802(2) 0.1393(2) 0.53061(18) 0.0304(6) Uani 1 1 d . . . . .
C57 C 0.6615(2) 0.06263(19) 0.57459(18) 0.0282(6) Uani 1 1 d . . . . .
C58 C 0.6781(2) 0.05022(19) 0.65478(18) 0.0265(6) Uani 1 1 d . . . . .
C59 C 0.7126(2) 0.00852(19) 0.83943(17) 0.0270(6) Uani 1 1 d . . . . .
C60 C 0.7730(3) -0.0624(2) 0.86998(18) 0.0321(6) Uani 1 1 d . . . . .
C61 C 0.7325(3) -0.1304(2) 0.91905(19) 0.0399(8) Uani 1 1 d . . . . .
C62 C 0.6264(3) -0.1289(2) 0.94070(19) 0.0443(9) Uani 1 1 d . . . . .
C63 C 0.5623(3) -0.0601(2) 0.91340(19) 0.0384(8) Uani 1 1 d . . . . .
C64 C 0.6057(3) 0.0067(2) 0.86482(18) 0.0326(6) Uani 1 1 d . . . . .
B25 B 0.7537(3) 0.0950(2) 0.7850(2) 0.0251(6) Uani 1 1 d . . . . .
Cl1_1 Cl 0.69927(12) 0.51171(10) 0.88861(7) 0.0816(4) Uani 1 1 d . . . . .
Cl2_1 Cl 0.83589(8) 0.47966(8) 0.71837(7) 0.0595(3) Uani 1 1 d . . . . .
C1_1 C 0.8190(4) 0.4555(4) 0.8267(3) 0.0835(16) Uani 1 1 d . . . . .
H1A_1 H 0.877432 0.472655 0.845868 0.100 Uiso 1 1 calc R U . . .
H1B_1 H 0.821990 0.390526 0.835109 0.100 Uiso 1 1 calc R U . . .
Cl1_2 Cl 0.1158(4) 0.0744(3) 0.9246(3) 0.1016(15) Uani 0.512(4) 1 d D U P A -1
Cl2_2 Cl 0.1918(2) -0.0728(2) 0.80335(16) 0.0896(11) Uani 0.512(4) 1 d D U P A
-1
C1_2 C 0.0911(10) -0.0267(8) 0.8916(8) 0.062(4) Uani 0.512(4) 1 d D U P A -1
H1A_2 H 0.022986 -0.015899 0.876150 0.074 Uiso 0.512(4) 1 calc R U P A -1
H1B_2 H 0.086100 -0.069740 0.939059 0.074 Uiso 0.512(4) 1 calc R U P A -1
Cl1_3 Cl 0.2711(3) 0.0439(3) 0.8654(3) 0.1172(15) Uani 0.488(4) 1 d D U P A -2
Cl2_3 Cl 0.0944(5) -0.0396(4) 0.8779(4) 0.120(2) Uani 0.488(4) 1 d D U P A -2
C1_3 C 0.1419(8) 0.0416(10) 0.9227(9) 0.102(6) Uani 0.488(4) 1 d D U P A -2
H1A_3 H 0.097727 0.100633 0.920401 0.123 Uiso 0.488(4) 1 calc R U P A -2
H1B_3 H 0.139555 0.027247 0.982900 0.123 Uiso 0.488(4) 1 calc R U P A -2
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'
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'
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'
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 '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
C35 P1 C1 104.07(13) . . ?
C35 P1 C29 110.30(14) . . ?
C1 P1 C29 106.94(13) . . ?
C35 P1 C22 110.41(13) . . ?
C1 P1 C22 120.34(13) . . ?
C29 P1 C22 104.63(13) . . ?
O1 P2 N1 93.09(11) . . ?
O1 P2 C21 103.61(13) . . ?
N1 P2 C21 99.06(13) . . ?
C12 O1 P2 111.65(17) . . ?
C6 N1 C7 127.5(2) . . ?
C6 N1 P2 119.07(18) . . ?
C7 N1 P2 110.22(19) . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 P1 117.3(2) . . ?
C2 C1 P1 120.1(2) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 N1 124.3(3) . . ?
C1 C6 N1 115.4(2) . . ?
C8 C7 C12 121.2(3) . . ?
C8 C7 N1 127.5(3) . . ?
C12 C7 N1 111.3(2) . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 C13 119.3(2) . . ?
C10 C9 C13 122.1(2) . . ?
C9 C10 C11 124.1(3) . . ?
C9 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C12 C11 C10 114.4(3) . . ?
C12 C11 C17 123.4(2) . . ?
C10 C11 C17 122.1(2) . . ?
C11 C12 C7 123.1(3) . . ?
C11 C12 O1 124.3(2) . . ?
C7 C12 O1 112.5(2) . . ?
C14 C13 C16 109.5(3) . . ?
C14 C13 C15 107.4(3) . . ?
C16 C13 C15 109.2(2) . . ?
C14 C13 C9 109.9(2) . . ?
C16 C13 C9 108.6(2) . . ?
C15 C13 C9 112.2(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 108.0(3) . . ?
C18 C17 C19 108.1(3) . . ?
C20 C17 C19 109.9(3) . . ?
C18 C17 C11 111.9(2) . . ?
C20 C17 C11 111.1(3) . . ?
C19 C17 C11 107.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 125.4(2) . . ?
C22 C21 H21 117.3 . . ?
P2 C21 H21 117.3 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 P1 125.2(2) . . ?
C23 C22 P1 113.6(2) . . ?
C24 C23 C28 119.0(3) . . ?
C24 C23 C22 123.1(3) . . ?
C28 C23 C22 117.9(3) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C30 C29 C34 120.4(3) . . ?
C30 C29 P1 121.5(3) . . ?
C34 C29 P1 117.8(2) . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
C29 C34 H34 120.4 . . ?
C36 C35 C40 119.9(3) . . ?
C36 C35 P1 122.6(2) . . ?
C40 C35 P1 117.6(2) . . ?
C35 C36 C37 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C42 C41 C46 112.8(3) . . ?
C42 C41 B25 127.7(2) . . ?
C46 C41 B25 119.0(2) . . ?
F5 C42 C43 114.8(2) . . ?
F5 C42 C41 121.2(3) . . ?
C43 C42 C41 124.0(3) . . ?
F4 C43 C44 119.1(3) . . ?
F4 C43 C42 120.6(3) . . ?
C44 C43 C42 120.3(3) . . ?
F3 C44 C45 119.9(3) . . ?
F3 C44 C43 121.3(3) . . ?
C45 C44 C43 118.8(3) . . ?
F2 C45 C44 119.8(3) . . ?
F2 C45 C46 121.1(3) . . ?
C44 C45 C46 119.1(3) . . ?
F1 C46 C45 116.0(2) . . ?
F1 C46 C41 119.0(2) . . ?
C45 C46 C41 125.0(3) . . ?
C52 C47 C48 113.1(3) . . ?
C52 C47 B25 127.5(2) . . ?
C48 C47 B25 119.1(2) . . ?
F6 C48 C49 116.4(3) . . ?
F6 C48 C47 119.2(3) . . ?
C49 C48 C47 124.4(3) . . ?
F7 C49 C50 119.9(3) . . ?
F7 C49 C48 120.4(3) . . ?
C50 C49 C48 119.6(3) . . ?
F8 C50 C51 120.2(3) . . ?
F8 C50 C49 120.9(3) . . ?
C51 C50 C49 118.8(3) . . ?
F9 C51 C50 119.7(3) . . ?
F9 C51 C52 120.7(3) . . ?
C50 C51 C52 119.6(3) . . ?
F10 C52 C51 114.7(3) . . ?
F10 C52 C47 120.8(2) . . ?
C51 C52 C47 124.5(3) . . ?
C58 C53 C54 112.7(3) . . ?
C58 C53 B25 126.8(2) . . ?
C54 C53 B25 119.6(2) . . ?
F11 C54 C55 115.8(2) . . ?
F11 C54 C53 119.3(2) . . ?
C55 C54 C53 124.9(3) . . ?
F12 C55 C54 121.1(3) . . ?
F12 C55 C56 119.3(3) . . ?
C54 C55 C56 119.6(3) . . ?
F13 C56 C57 121.0(3) . . ?
F13 C56 C55 120.5(3) . . ?
C57 C56 C55 118.5(3) . . ?
F14 C57 C56 119.6(3) . . ?
F14 C57 C58 120.3(3) . . ?
C56 C57 C58 120.1(3) . . ?
F15 C58 C57 114.6(2) . . ?
F15 C58 C53 121.2(2) . . ?
C57 C58 C53 124.2(3) . . ?
C60 C59 C64 113.5(3) . . ?
C60 C59 B25 127.2(3) . . ?
C64 C59 B25 119.1(3) . . ?
F16 C60 C61 114.9(3) . . ?
F16 C60 C59 121.0(3) . . ?
C61 C60 C59 124.2(3) . . ?
F17 C61 C62 120.1(3) . . ?
F17 C61 C60 120.5(3) . . ?
C62 C61 C60 119.4(3) . . ?
F18 C62 C61 120.2(4) . . ?
F18 C62 C63 120.5(4) . . ?
C61 C62 C63 119.3(3) . . ?
F19 C63 C62 120.0(3) . . ?
F19 C63 C64 120.5(3) . . ?
C62 C63 C64 119.5(3) . . ?
F20 C64 C63 116.4(3) . . ?
F20 C64 C59 119.4(3) . . ?
C63 C64 C59 124.1(3) . . ?
C59 B25 C41 113.4(2) . . ?
C59 B25 C47 102.4(2) . . ?
C41 B25 C47 113.8(2) . . ?
C59 B25 C53 112.4(2) . . ?
C41 B25 C53 100.6(2) . . ?
C47 B25 C53 114.9(2) . . ?
Cl2_1 C1_1 Cl1_1 112.2(3) . . ?
Cl2_1 C1_1 H1A_1 109.2 . . ?
Cl1_1 C1_1 H1A_1 109.2 . . ?
Cl2_1 C1_1 H1B_1 109.2 . . ?
Cl1_1 C1_1 H1B_1 109.2 . . ?
H1A_1 C1_1 H1B_1 107.9 . . ?
Cl1_2 C1_2 Cl2_2 111.2(6) . . ?
Cl1_2 C1_2 H1A_2 109.4 . . ?
Cl2_2 C1_2 H1A_2 109.4 . . ?
Cl1_2 C1_2 H1B_2 109.4 . . ?
Cl2_2 C1_2 H1B_2 109.4 . . ?
H1A_2 C1_2 H1B_2 108.0 . . ?
Cl1_3 C1_3 Cl2_3 108.4(6) . . ?
Cl1_3 C1_3 H1A_3 110.0 . . ?
Cl2_3 C1_3 H1A_3 110.0 . . ?
Cl1_3 C1_3 H1B_3 110.0 . . ?
Cl2_3 C1_3 H1B_3 110.0 . . ?
H1A_3 C1_3 H1B_3 108.4 . . ?
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 C35 1.793(3) . ?
P1 C1 1.793(3) . ?
P1 C29 1.797(3) . ?
P1 C22 1.832(3) . ?
P2 O1 1.650(2) . ?
P2 N1 1.716(2) . ?
P2 C21 1.819(3) . ?
F1 C46 1.351(3) . ?
F2 C45 1.352(3) . ?
F3 C44 1.340(3) . ?
F4 C43 1.343(3) . ?
F5 C42 1.361(3) . ?
F6 C48 1.356(4) . ?
F7 C49 1.346(4) . ?
F8 C50 1.345(3) . ?
F9 C51 1.348(4) . ?
F10 C52 1.355(3) . ?
F11 C54 1.359(3) . ?
F12 C55 1.349(3) . ?
F13 C56 1.340(3) . ?
F14 C57 1.348(3) . ?
F15 C58 1.353(3) . ?
F16 C60 1.353(4) . ?
F17 C61 1.349(4) . ?
F18 C62 1.350(4) . ?
F19 C63 1.345(4) . ?
F20 C64 1.353(4) . ?
O1 C12 1.413(3) . ?
N1 C6 1.413(4) . ?
N1 C7 1.416(3) . ?
C1 C6 1.406(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.382(4) . ?
C7 C12 1.389(4) . ?
C8 C9 1.401(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C13 1.540(4) . ?
C10 C11 1.414(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 C17 1.542(4) . ?
C13 C14 1.532(4) . ?
C13 C16 1.528(4) . ?
C13 C15 1.536(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(4) . ?
C17 C20 1.531(5) . ?
C17 C19 1.530(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.340(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.496(4) . ?
C23 C24 1.391(4) . ?
C23 C28 1.399(4) . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 C34 1.392(5) . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 C40 1.400(4) . ?
C36 C37 1.391(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.383(4) . ?
C41 C46 1.397(4) . ?
C41 B25 1.657(4) . ?
C42 C43 1.380(4) . ?
C43 C44 1.374(4) . ?
C44 C45 1.369(4) . ?
C45 C46 1.380(4) . ?
C47 C52 1.386(4) . ?
C47 C48 1.387(4) . ?
C47 B25 1.656(4) . ?
C48 C49 1.387(4) . ?
C49 C50 1.373(5) . ?
C50 C51 1.371(5) . ?
C51 C52 1.388(4) . ?
C53 C58 1.390(4) . ?
C53 C54 1.395(4) . ?
C53 B25 1.660(4) . ?
C54 C55 1.375(4) . ?
C55 C56 1.375(4) . ?
C56 C57 1.373(4) . ?
C57 C58 1.381(4) . ?
C59 C60 1.386(4) . ?
C59 C64 1.387(4) . ?
C59 B25 1.655(4) . ?
C60 C61 1.384(4) . ?
C61 C62 1.368(6) . ?
C62 C63 1.368(5) . ?
C63 C64 1.381(4) . ?
Cl1_1 C1_1 1.753(6) . ?
Cl2_1 C1_1 1.753(5) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
Cl1_2 C1_2 1.766(8) . ?
Cl2_2 C1_2 1.769(7) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
Cl1_3 C1_3 1.747(9) . ?
Cl2_3 C1_3 1.749(9) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 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 P2 O1 C12 10.5(2) . . . . ?
C21 P2 O1 C12 -89.6(2) . . . . ?
O1 P2 N1 C6 151.6(2) . . . . ?
C21 P2 N1 C6 -104.0(2) . . . . ?
O1 P2 N1 C7 -9.4(2) . . . . ?
C21 P2 N1 C7 94.9(2) . . . . ?
C35 P1 C1 C6 66.9(2) . . . . ?
C29 P1 C1 C6 -176.4(2) . . . . ?
C22 P1 C1 C6 -57.4(3) . . . . ?
C35 P1 C1 C2 -95.2(2) . . . . ?
C29 P1 C1 C2 21.6(3) . . . . ?
C22 P1 C1 C2 140.6(2) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
P1 C1 C2 C3 160.9(2) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 N1 173.8(3) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
P1 C1 C6 C5 -160.0(2) . . . . ?
C2 C1 C6 N1 -173.7(2) . . . . ?
P1 C1 C6 N1 24.3(3) . . . . ?
C7 N1 C6 C5 49.4(4) . . . . ?
P2 N1 C6 C5 -108.1(3) . . . . ?
C7 N1 C6 C1 -135.0(3) . . . . ?
P2 N1 C6 C1 67.5(3) . . . . ?
C6 N1 C7 C8 29.0(4) . . . . ?
P2 N1 C7 C8 -171.9(2) . . . . ?
C6 N1 C7 C12 -153.3(3) . . . . ?
P2 N1 C7 C12 5.8(3) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
N1 C7 C8 C9 178.3(3) . . . . ?
C7 C8 C9 C10 2.1(4) . . . . ?
C7 C8 C9 C13 -178.5(2) . . . . ?
C8 C9 C10 C11 -2.2(4) . . . . ?
C13 C9 C10 C11 178.4(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C9 C10 C11 C17 176.6(3) . . . . ?
C10 C11 C12 C7 3.8(4) . . . . ?
C17 C11 C12 C7 -173.5(3) . . . . ?
C10 C11 C12 O1 179.7(3) . . . . ?
C17 C11 C12 O1 2.4(5) . . . . ?
C8 C7 C12 C11 -4.1(4) . . . . ?
N1 C7 C12 C11 178.0(3) . . . . ?
C8 C7 C12 O1 179.7(2) . . . . ?
N1 C7 C12 O1 1.8(3) . . . . ?
P2 O1 C12 C11 174.8(2) . . . . ?
P2 O1 C12 C7 -9.0(3) . . . . ?
C8 C9 C13 C14 45.9(4) . . . . ?
C10 C9 C13 C14 -134.8(3) . . . . ?
C8 C9 C13 C16 -73.9(3) . . . . ?
C10 C9 C13 C16 105.4(3) . . . . ?
C8 C9 C13 C15 165.3(3) . . . . ?
C10 C9 C13 C15 -15.3(4) . . . . ?
C12 C11 C17 C18 -176.3(3) . . . . ?
C10 C11 C17 C18 6.6(4) . . . . ?
C12 C11 C17 C20 -55.5(4) . . . . ?
C10 C11 C17 C20 127.4(3) . . . . ?
C12 C11 C17 C19 65.0(4) . . . . ?
C10 C11 C17 C19 -112.1(3) . . . . ?
O1 P2 C21 C22 139.5(2) . . . . ?
N1 P2 C21 C22 44.0(3) . . . . ?
P2 C21 C22 C23 162.5(2) . . . . ?
P2 C21 C22 P1 -11.4(4) . . . . ?
C35 P1 C22 C21 -99.0(3) . . . . ?
C1 P1 C22 C21 22.2(3) . . . . ?
C29 P1 C22 C21 142.3(3) . . . . ?
C35 P1 C22 C23 86.7(2) . . . . ?
C1 P1 C22 C23 -152.10(19) . . . . ?
C29 P1 C22 C23 -32.0(2) . . . . ?
C21 C22 C23 C24 124.8(3) . . . . ?
P1 C22 C23 C24 -60.6(3) . . . . ?
C21 C22 C23 C28 -57.2(4) . . . . ?
P1 C22 C23 C28 117.3(3) . . . . ?
C28 C23 C24 C25 1.0(5) . . . . ?
C22 C23 C24 C25 179.0(3) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C26 C27 C28 C23 -0.8(6) . . . . ?
C24 C23 C28 C27 0.3(5) . . . . ?
C22 C23 C28 C27 -177.8(3) . . . . ?
C35 P1 C29 C30 -5.9(3) . . . . ?
C1 P1 C29 C30 -118.5(3) . . . . ?
C22 P1 C29 C30 112.8(3) . . . . ?
C35 P1 C29 C34 179.7(2) . . . . ?
C1 P1 C29 C34 67.2(3) . . . . ?
C22 P1 C29 C34 -61.5(3) . . . . ?
C34 C29 C30 C31 -0.2(5) . . . . ?
P1 C29 C30 C31 -174.4(3) . . . . ?
C29 C30 C31 C32 1.5(6) . . . . ?
C30 C31 C32 C33 -2.2(7) . . . . ?
C31 C32 C33 C34 1.5(6) . . . . ?
C32 C33 C34 C29 -0.2(5) . . . . ?
C30 C29 C34 C33 -0.4(5) . . . . ?
P1 C29 C34 C33 174.0(3) . . . . ?
C1 P1 C35 C36 -127.4(2) . . . . ?
C29 P1 C35 C36 118.2(2) . . . . ?
C22 P1 C35 C36 3.1(3) . . . . ?
C1 P1 C35 C40 51.7(3) . . . . ?
C29 P1 C35 C40 -62.7(3) . . . . ?
C22 P1 C35 C40 -177.9(2) . . . . ?
C40 C35 C36 C37 2.2(4) . . . . ?
P1 C35 C36 C37 -178.7(2) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C38 C39 C40 C35 -0.1(5) . . . . ?
C36 C35 C40 C39 -1.5(5) . . . . ?
P1 C35 C40 C39 179.4(2) . . . . ?
C46 C41 C42 F5 175.8(2) . . . . ?
B25 C41 C42 F5 3.4(4) . . . . ?
C46 C41 C42 C43 -2.9(4) . . . . ?
B25 C41 C42 C43 -175.3(3) . . . . ?
F5 C42 C43 F4 3.0(4) . . . . ?
C41 C42 C43 F4 -178.3(3) . . . . ?
F5 C42 C43 C44 -175.1(3) . . . . ?
C41 C42 C43 C44 3.7(5) . . . . ?
F4 C43 C44 F3 -0.4(5) . . . . ?
C42 C43 C44 F3 177.6(3) . . . . ?
F4 C43 C44 C45 -179.1(3) . . . . ?
C42 C43 C44 C45 -1.1(5) . . . . ?
F3 C44 C45 F2 -0.5(4) . . . . ?
C43 C44 C45 F2 178.2(3) . . . . ?
F3 C44 C45 C46 179.4(3) . . . . ?
C43 C44 C45 C46 -1.9(4) . . . . ?
F2 C45 C46 F1 2.0(4) . . . . ?
C44 C45 C46 F1 -177.9(3) . . . . ?
F2 C45 C46 C41 -177.5(3) . . . . ?
C44 C45 C46 C41 2.6(5) . . . . ?
C42 C41 C46 F1 -179.7(2) . . . . ?
B25 C41 C46 F1 -6.6(4) . . . . ?
C42 C41 C46 C45 -0.3(4) . . . . ?
B25 C41 C46 C45 172.9(3) . . . . ?
C52 C47 C48 F6 178.2(3) . . . . ?
B25 C47 C48 F6 4.2(4) . . . . ?
C52 C47 C48 C49 -3.1(4) . . . . ?
B25 C47 C48 C49 -177.1(3) . . . . ?
F6 C48 C49 F7 0.2(4) . . . . ?
C47 C48 C49 F7 -178.5(3) . . . . ?
F6 C48 C49 C50 -178.4(3) . . . . ?
C47 C48 C49 C50 2.8(5) . . . . ?
F7 C49 C50 F8 0.0(5) . . . . ?
C48 C49 C50 F8 178.6(3) . . . . ?
F7 C49 C50 C51 -179.3(3) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
F8 C50 C51 F9 -0.8(5) . . . . ?
C49 C50 C51 F9 178.5(3) . . . . ?
F8 C50 C51 C52 179.9(3) . . . . ?
C49 C50 C51 C52 -0.8(5) . . . . ?
F9 C51 C52 F10 0.5(4) . . . . ?
C50 C51 C52 F10 179.8(3) . . . . ?
F9 C51 C52 C47 -179.0(3) . . . . ?
C50 C51 C52 C47 0.3(5) . . . . ?
C48 C47 C52 F10 -177.9(3) . . . . ?
B25 C47 C52 F10 -4.5(4) . . . . ?
C48 C47 C52 C51 1.5(4) . . . . ?
B25 C47 C52 C51 174.9(3) . . . . ?
C58 C53 C54 F11 -178.2(2) . . . . ?
B25 C53 C54 F11 -8.3(4) . . . . ?
C58 C53 C54 C55 -0.4(4) . . . . ?
B25 C53 C54 C55 169.5(3) . . . . ?
F11 C54 C55 F12 -2.2(4) . . . . ?
C53 C54 C55 F12 179.9(3) . . . . ?
F11 C54 C55 C56 178.6(3) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
F12 C55 C56 F13 0.5(4) . . . . ?
C54 C55 C56 F13 179.8(3) . . . . ?
F12 C55 C56 C57 -179.7(3) . . . . ?
C54 C55 C56 C57 -0.4(4) . . . . ?
F13 C56 C57 F14 -1.6(4) . . . . ?
C55 C56 C57 F14 178.6(3) . . . . ?
F13 C56 C57 C58 179.8(3) . . . . ?
C55 C56 C57 C58 0.0(4) . . . . ?
F14 C57 C58 F15 2.3(4) . . . . ?
C56 C57 C58 F15 -179.1(3) . . . . ?
F14 C57 C58 C53 -178.4(3) . . . . ?
C56 C57 C58 C53 0.3(5) . . . . ?
C54 C53 C58 F15 179.3(2) . . . . ?
B25 C53 C58 F15 10.3(4) . . . . ?
C54 C53 C58 C57 -0.1(4) . . . . ?
B25 C53 C58 C57 -169.1(3) . . . . ?
C64 C59 C60 F16 -178.1(2) . . . . ?
B25 C59 C60 F16 -3.4(4) . . . . ?
C64 C59 C60 C61 1.8(4) . . . . ?
B25 C59 C60 C61 176.5(3) . . . . ?
F16 C60 C61 F17 -0.2(4) . . . . ?
C59 C60 C61 F17 179.9(3) . . . . ?
F16 C60 C61 C62 179.0(3) . . . . ?
C59 C60 C61 C62 -0.9(5) . . . . ?
F17 C61 C62 F18 -0.8(5) . . . . ?
C60 C61 C62 F18 180.0(3) . . . . ?
F17 C61 C62 C63 179.3(3) . . . . ?
C60 C61 C62 C63 0.0(5) . . . . ?
F18 C62 C63 F19 0.5(5) . . . . ?
C61 C62 C63 F19 -179.5(3) . . . . ?
F18 C62 C63 C64 179.8(3) . . . . ?
C61 C62 C63 C64 -0.3(5) . . . . ?
F19 C63 C64 F20 -0.4(4) . . . . ?
C62 C63 C64 F20 -179.6(3) . . . . ?
F19 C63 C64 C59 -179.4(3) . . . . ?
C62 C63 C64 C59 1.4(5) . . . . ?
C60 C59 C64 F20 179.0(2) . . . . ?
B25 C59 C64 F20 3.8(4) . . . . ?
C60 C59 C64 C63 -2.1(4) . . . . ?
B25 C59 C64 C63 -177.2(3) . . . . ?
C60 C59 B25 C41 15.3(4) . . . . ?
C64 C59 B25 C41 -170.3(2) . . . . ?
C60 C59 B25 C47 -107.7(3) . . . . ?
C64 C59 B25 C47 66.7(3) . . . . ?
C60 C59 B25 C53 128.5(3) . . . . ?
C64 C59 B25 C53 -57.1(3) . . . . ?
C42 C41 B25 C59 -130.2(3) . . . . ?
C46 C41 B25 C59 57.9(3) . . . . ?
C42 C41 B25 C47 -13.7(4) . . . . ?
C46 C41 B25 C47 174.3(2) . . . . ?
C42 C41 B25 C53 109.7(3) . . . . ?
C46 C41 B25 C53 -62.3(3) . . . . ?
C52 C47 B25 C59 -105.8(3) . . . . ?
C48 C47 B25 C59 67.2(3) . . . . ?
C52 C47 B25 C41 131.5(3) . . . . ?
C48 C47 B25 C41 -55.5(3) . . . . ?
C52 C47 B25 C53 16.3(4) . . . . ?
C48 C47 B25 C53 -170.7(3) . . . . ?
C58 C53 B25 C59 -19.3(4) . . . . ?
C54 C53 B25 C59 172.4(2) . . . . ?
C58 C53 B25 C41 101.6(3) . . . . ?
C54 C53 B25 C41 -66.8(3) . . . . ?
C58 C53 B25 C47 -135.8(3) . . . . ?
C54 C53 B25 C47 55.9(3) . . . . ?
