#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:12:03 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573050.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_1573050
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 H42 N O P2, C5 H12, 2(C H2 Cl2)'
_chemical_formula_sum            'C71 H58 B Cl4 F20 N O P2'
_chemical_formula_weight         1535.73
_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                114.495(14)
_cell_angle_beta                 98.862(18)
_cell_angle_gamma                91.899(18)
_cell_formula_units_Z            2
_cell_length_a                   13.127(4)
_cell_length_b                   16.617(4)
_cell_length_c                   17.814(6)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.2235
_cell_measurement_theta_min      2.3295
_cell_volume                     3473.5(18)
_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 0.998
_diffrn_measured_fraction_theta_max 0.985
_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  0.0849
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            216120
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.511
_diffrn_reflns_theta_min         1.839
_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    0.315
_exptl_absorpt_correction_T_max  0.7225
_exptl_absorpt_correction_T_min  0.6779
_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    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_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          0.343
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.319
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.080
_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     1013
_refine_ls_number_reflns         20898
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0509
_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)+(0.0683P)²+1.9869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17117
_reflns_number_total             20898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06581f2.cif
_cod_data_source_block           ly105_a
_cod_depositor_comments
'Adding full bibliography for 1573045--1573053.cif.'
_cod_database_code               1573050
_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
B1 B 0.44323(11) 0.53487(11) 0.75550(9) 0.0183(3) Uani 1 1 d . . . . .
P2 P 0.95064(3) 0.71501(2) 0.87685(2) 0.01680(7) Uani 1 1 d . . . . .
F2 F 0.58046(10) 0.73994(8) 1.06364(6) 0.0422(3) Uani 1 1 d . . . . .
C2 C 1.03339(12) 0.97549(10) 0.71970(9) 0.0220(3) Uani 1 1 d . . . . .
F4 F 0.63362(8) 0.43736(8) 0.96389(8) 0.0388(3) Uani 1 1 d . . . . .
C4 C 0.85225(12) 0.90827(10) 0.65701(9) 0.0227(3) Uani 1 1 d . . . . .
F5 F 0.53374(8) 0.40873(7) 0.81133(7) 0.0316(2) Uani 1 1 d . . . . .
C5 C 0.84911(11) 0.87984(10) 0.72061(9) 0.0211(3) Uani 1 1 d . . . . .
H5 H 0.788603 0.847233 0.721124 0.025 Uiso 1 1 calc R U . . .
F6 F 0.37932(8) 0.33334(6) 0.65623(6) 0.0317(2) Uani 1 1 d . . . . .
C6 C 0.93598(11) 0.90032(9) 0.78249(9) 0.0190(2) Uani 1 1 d . . . . .
F7 F 0.21005(10) 0.24715(7) 0.66134(8) 0.0440(3) Uani 1 1 d . . . . .
C7 C 0.86239(10) 0.86698(9) 0.88827(8) 0.0182(2) Uani 1 1 d . . . . .
F8 F 0.07124(9) 0.33489(8) 0.75736(8) 0.0426(3) Uani 1 1 d . . . . .
C8 C 0.78183(11) 0.92095(10) 0.89941(9) 0.0223(3) Uani 1 1 d . . . . .
H8 H 0.780372 0.966404 0.880146 0.027 Uiso 1 1 calc R U . . .
F9 F 0.10981(8) 0.51489(8) 0.84994(7) 0.0336(2) Uani 1 1 d . . . . .
C9 C 0.70394(12) 0.90786(11) 0.93875(10) 0.0259(3) Uani 1 1 d . . . . .
H9 H 0.649260 0.944905 0.946741 0.031 Uiso 1 1 calc R U . . .
F10 F 0.27918(7) 0.60319(6) 0.84634(6) 0.02622(19) Uani 1 1 d . . . . .
C10 C 0.70472(12) 0.84125(11) 0.96670(10) 0.0259(3) Uani 1 1 d . . . . .
H10 H 0.651848 0.834078 0.995007 0.031 Uiso 1 1 calc R U . . .
F11 F 0.67492(7) 0.50716(7) 0.77258(6) 0.0303(2) Uani 1 1 d . . . . .
C11 C 0.78251(11) 0.78524(10) 0.95334(10) 0.0233(3) Uani 1 1 d . . . . .
H11 H 0.782059 0.738751 0.971213 0.028 Uiso 1 1 calc R U . . .
P1 P 1.06965(3) 0.92218(2) 0.91461(2) 0.02061(8) Uani 1 1 d . . . . .
F1 F 0.47999(8) 0.71371(6) 0.91374(6) 0.0286(2) Uani 1 1 d . . . . .
O1 O 1.10263(8) 0.96627(8) 0.85258(7) 0.0259(2) Uani 1 1 d . . . . .
N1 N 0.94711(9) 0.88044(8) 0.85323(8) 0.0192(2) Uani 1 1 d . . . . .
C1 C 1.02573(11) 0.94694(10) 0.78201(9) 0.0210(3) Uani 1 1 d . . . . .
F12 F 0.77334(8) 0.42587(8) 0.64824(7) 0.0391(3) Uani 1 1 d . . . . .
C12 C 0.86197(10) 0.79733(9) 0.91336(9) 0.0185(2) Uani 1 1 d . . . . .
F13 F 0.67384(9) 0.36125(10) 0.48611(7) 0.0480(3) Uani 1 1 d . . . . .
C13 C 0.92110(11) 0.66605(9) 0.76389(9) 0.0192(2) Uani 1 1 d . . . . .
F14 F 0.46687(9) 0.37670(8) 0.45172(6) 0.0386(3) Uani 1 1 d . . . . .
C14 C 0.81991(11) 0.66275(10) 0.72412(10) 0.0237(3) Uani 1 1 d . . . . .
H14 H 0.768644 0.688185 0.756614 0.028 Uiso 1 1 calc R U . . .
F15 F 0.36342(7) 0.45430(7) 0.57653(6) 0.0283(2) Uani 1 1 d . . . . .
C15 C 0.79387(13) 0.62241(12) 0.63721(11) 0.0303(3) Uani 1 1 d . . . . .
H15 H 0.724598 0.619352 0.610214 0.036 Uiso 1 1 calc R U . . .
F16 F 0.59951(7) 0.67212(7) 0.78222(6) 0.02681(19) Uani 1 1 d . . . . .
C16 C 0.86903(16) 0.58662(14) 0.58987(11) 0.0384(4) Uani 1 1 d . . . . .
H16 H 0.851430 0.559707 0.530338 0.046 Uiso 1 1 calc R U . . .
F17 F 0.58292(9) 0.81172(7) 0.74552(7) 0.0373(2) Uani 1 1 d . . . . .
C17 C 0.96987(15) 0.58995(15) 0.62908(11) 0.0404(4) Uani 1 1 d . . . . .
H17 H 1.021173 0.565589 0.596250 0.048 Uiso 1 1 calc R U . . .
F18 F 0.39464(10) 0.84491(8) 0.68311(8) 0.0411(3) Uani 1 1 d . . . . .
C18 C 0.99634(12) 0.62869(12) 0.71610(10) 0.0294(3) Uani 1 1 d . . . . .
H18 H 1.065141 0.629747 0.742860 0.035 Uiso 1 1 calc R U . . .
F19 F 0.22241(8) 0.73263(8) 0.65713(7) 0.0372(2) Uani 1 1 d . . . . .
C19 C 0.92397(10) 0.63151(10) 0.91286(9) 0.0205(3) Uani 1 1 d . . . . .
F20 F 0.23767(7) 0.58969(7) 0.68534(6) 0.0283(2) Uani 1 1 d . . . . .
C20 C 0.89180(11) 0.54418(10) 0.85460(10) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.887354 0.528268 0.796361 0.028 Uiso 1 1 calc R U . . .
C21 C 0.86614(13) 0.48015(12) 0.88205(13) 0.0322(4) Uani 1 1 d . . . . .
H21 H 0.844635 0.420391 0.842453 0.039 Uiso 1 1 calc R U . . .
C22 C 0.87187(13) 0.50330(13) 0.96649(13) 0.0341(4) Uani 1 1 d . . . . .
H22 H 0.853667 0.459483 0.984779 0.041 Uiso 1 1 calc R U . . .
C23 C 0.90407(13) 0.59021(13) 1.02497(12) 0.0323(3) Uani 1 1 d . . . . .
H23 H 0.908134 0.605595 1.083082 0.039 Uiso 1 1 calc R U . . .
C24 C 0.93035(12) 0.65468(11) 0.99875(10) 0.0267(3) Uani 1 1 d . . . . .
H24 H 0.952531 0.714165 1.038742 0.032 Uiso 1 1 calc R U . . .
C25 C 1.09113(10) 0.75173(9) 0.90980(8) 0.0180(2) Uani 1 1 d . . . . .
H25 H 1.124606 0.696680 0.881020 0.022 Uiso 1 1 calc R U . . .
C26 C 1.13155(10) 0.81811(10) 0.87749(9) 0.0208(3) Uani 1 1 d . . . . .
H26A H 1.117792 0.789770 0.815353 0.025 Uiso 1 1 calc R U . . .
H26B H 1.207528 0.832148 0.896870 0.025 Uiso 1 1 calc R U . . .
C27 C 1.12755(11) 0.77733(9) 1.00301(9) 0.0188(2) Uani 1 1 d . . . . .
C28 C 1.09431(12) 0.84922(10) 1.06612(9) 0.0242(3) Uani 1 1 d . . . . .
H28 H 1.049033 0.886026 1.051572 0.029 Uiso 1 1 calc R U . . .
C29 C 1.12703(14) 0.86721(11) 1.15000(10) 0.0292(3) Uani 1 1 d . . . . .
H29 H 1.104397 0.916416 1.192522 0.035 Uiso 1 1 calc R U . . .
C30 C 1.19260(15) 0.81360(12) 1.17186(10) 0.0332(4) Uani 1 1 d . . . . .
H30 H 1.213471 0.825162 1.229186 0.040 Uiso 1 1 calc R U . . .
C31 C 1.22767(14) 0.74311(12) 1.10996(10) 0.0309(3) Uani 1 1 d . . . . .
H31 H 1.274042 0.707259 1.124947 0.037 Uiso 1 1 calc R U . . .
C32 C 1.19502(12) 0.72483(10) 1.02594(9) 0.0236(3) Uani 1 1 d . . . . .
H32 H 1.218871 0.676150 0.983742 0.028 Uiso 1 1 calc R U . . .
C33 C 1.13169(13) 1.02804(11) 0.72010(11) 0.0275(3) Uani 1 1 d . . . . .
C34 C 1.22204(15) 0.97107(15) 0.71558(16) 0.0436(5) Uani 1 1 d . . . . .
H34A H 1.205596 0.915239 0.664557 0.065 Uiso 1 1 calc R U . . .
H34B H 1.233238 0.958027 0.764888 0.065 Uiso 1 1 calc R U . . .
H34C H 1.285048 1.003514 0.714397 0.065 Uiso 1 1 calc R U . . .
C35 C 1.12100(16) 1.05072(14) 0.64434(13) 0.0393(4) Uani 1 1 d . . . . .
H35A H 1.104861 0.995748 0.592448 0.059 Uiso 1 1 calc R U . . .
H35B H 1.186274 1.082168 0.645784 0.059 Uiso 1 1 calc R U . . .
H35C H 1.065017 1.088733 0.646353 0.059 Uiso 1 1 calc R U . . .
C36 C 1.15496(17) 1.11579(13) 0.79995(13) 0.0409(4) Uani 1 1 d . . . . .
H36A H 1.218552 1.148546 0.800161 0.061 Uiso 1 1 calc R U . . .
H36B H 1.164112 1.103014 0.849418 0.061 Uiso 1 1 calc R U . . .
H36C H 1.097049 1.151786 0.801204 0.061 Uiso 1 1 calc R U . . .
C37 C 0.75400(13) 0.89062(12) 0.59122(10) 0.0292(3) Uani 1 1 d . . . . .
C38 C 0.66844(15) 0.94017(15) 0.63571(13) 0.0402(4) Uani 1 1 d . . . . .
H38A H 0.605679 0.930742 0.594064 0.060 Uiso 1 1 calc R U . . .
H38B H 0.691936 1.003909 0.665478 0.060 Uiso 1 1 calc R U . . .
H38C H 0.653148 0.917451 0.675947 0.060 Uiso 1 1 calc R U . . .
C39 C 0.71784(19) 0.79068(14) 0.54732(13) 0.0471(5) Uani 1 1 d . . . . .
H39A H 0.656614 0.779527 0.503795 0.071 Uiso 1 1 calc R U . . .
H39B H 0.700193 0.770328 0.588544 0.071 Uiso 1 1 calc R U . . .
H39C H 0.773588 0.758300 0.521565 0.071 Uiso 1 1 calc R U . . .
C40 C 0.77153(18) 0.92254(16) 0.52447(13) 0.0445(5) Uani 1 1 d . . . . .
H40A H 0.828135 0.893417 0.497339 0.067 Uiso 1 1 calc R U . . .
H40B H 0.789715 0.987149 0.551069 0.067 Uiso 1 1 calc R U . . .
H40C H 0.707958 0.907478 0.482304 0.067 Uiso 1 1 calc R U . . .
C41 C 0.33747(10) 0.47426(10) 0.74852(9) 0.0195(2) Uani 1 1 d . . . . .
C42 C 0.26473(11) 0.51423(10) 0.79769(9) 0.0207(3) Uani 1 1 d . . . . .
C43 C 0.17632(11) 0.46988(11) 0.80095(10) 0.0242(3) Uani 1 1 d . . . . .
C44 C 0.15654(12) 0.37929(12) 0.75457(10) 0.0285(3) Uani 1 1 d . . . . .
C45 C 0.22692(13) 0.33535(11) 0.70618(10) 0.0282(3) Uani 1 1 d . . . . .
C46 C 0.31479(12) 0.38290(10) 0.70429(9) 0.0234(3) Uani 1 1 d . . . . .
C47 C 0.51162(10) 0.48232(10) 0.68229(9) 0.0197(2) Uani 1 1 d . . . . .
C48 C 0.61703(11) 0.47403(11) 0.69490(9) 0.0233(3) Uani 1 1 d . . . . .
C49 C 0.67161(12) 0.43301(12) 0.63076(10) 0.0282(3) Uani 1 1 d . . . . .
C50 C 0.62122(13) 0.40007(12) 0.54867(10) 0.0314(3) Uani 1 1 d . . . . .
C51 C 0.51688(13) 0.40781(11) 0.53172(9) 0.0275(3) Uani 1 1 d . . . . .
C52 C 0.46537(11) 0.44841(10) 0.59776(9) 0.0224(3) Uani 1 1 d . . . . .
C53 C 0.41995(10) 0.62400(9) 0.73885(8) 0.0187(2) Uani 1 1 d . . . . .
C54 C 0.32647(11) 0.64377(10) 0.70554(9) 0.0217(3) Uani 1 1 d . . . . .
C55 C 0.31597(12) 0.71803(11) 0.68909(10) 0.0263(3) Uani 1 1 d . . . . .
C56 C 0.40226(14) 0.77498(11) 0.70210(10) 0.0285(3) Uani 1 1 d . . . . .
C57 C 0.49733(13) 0.75785(11) 0.73339(10) 0.0261(3) Uani 1 1 d . . . . .
C58 C 0.50364(11) 0.68446(10) 0.75110(9) 0.0216(3) Uani 1 1 d . . . . .
C59 C 0.50518(10) 0.55971(10) 0.85202(9) 0.0201(3) Uani 1 1 d . . . . .
C60 C 0.51812(11) 0.64218(10) 0.92057(9) 0.0230(3) Uani 1 1 d . . . . .
C61 C 0.57008(13) 0.65807(12) 1.00037(9) 0.0288(3) Uani 1 1 d . . . . .
C62 C 0.61014(13) 0.58972(13) 1.01515(10) 0.0308(3) Uani 1 1 d . . . . .
C63 C 0.59661(12) 0.50549(12) 0.95022(11) 0.0281(3) Uani 1 1 d . . . . .
C64 C 0.54441(11) 0.49273(11) 0.87182(10) 0.0242(3) Uani 1 1 d . . . . .
F3 F 0.66021(9) 0.60382(9) 1.09184(7) 0.0443(3) Uani 1 1 d . . . . .
C3 C 0.94375(12) 0.95411(10) 0.65768(9) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.945545 0.971923 0.613605 0.028 Uiso 1 1 calc R U . . .
Cl1A Cl 0.56749(5) 1.03472(5) 1.10931(4) 0.0468(2) Uani 0.818(2) 1 d . . P A 1
Cl2A Cl 0.40296(9) 0.90229(7) 1.09446(11) 0.0863(4) Uani 0.818(2) 1 d . . P A 1
C70A C 0.5198(4) 0.9636(2) 1.1505(3) 0.0604(9) Uani 0.818(2) 1 d . . P A 1
H70A H 0.571790 0.922257 1.152000 0.072 Uiso 0.818(2) 1 calc R U P A 1
H70B H 0.511648 1.000095 1.209046 0.072 Uiso 0.818(2) 1 calc R U P A 1
Cl1B Cl 0.4172(3) 0.8912(2) 0.9666(3) 0.0734(15) Uani 0.182(2) 1 d . . P A 2
Cl2B Cl 0.4670(10) 0.9769(5) 1.1545(6) 0.145(5) Uani 0.182(2) 1 d . . P A 2
C70B C 0.4442(9) 0.9016(7) 1.0712(8) 0.034(2) Uani 0.182(2) 1 d . . P A 2
H70C H 0.384330 0.866035 1.074395 0.041 Uiso 0.182(2) 1 calc R U P A 2
H70D H 0.503540 0.866360 1.071392 0.041 Uiso 0.182(2) 1 calc R U P A 2
Cl3A Cl 0.05106(17) 0.81415(15) 0.45155(12) 0.0744(9) Uani 0.622(12) 1 d . U P B
3
Cl4A Cl -0.0227(5) 0.6403(3) 0.4382(3) 0.1282(16) Uani 0.622(12) 1 d . U P B 3
C71A C 0.0428(16) 0.7420(13) 0.5049(11) 0.116(4) Uani 0.622(12) 1 d . U P B 3
H71A H 0.113559 0.734003 0.527377 0.139 Uiso 0.622(12) 1 calc R U P B 3
H71B H 0.006672 0.770540 0.552757 0.139 Uiso 0.622(12) 1 calc R U P B 3
Cl3B Cl 0.0065(6) 0.6368(3) 0.4425(3) 0.0781(14) Uani 0.378(12) 1 d . U P B 6
Cl4B Cl 0.0696(12) 0.7981(7) 0.4474(7) 0.223(5) Uani 0.378(12) 1 d . U P B 6
C71B C 0.063(2) 0.7474(18) 0.5014(19) 0.114(6) Uani 0.378(12) 1 d . U P B 6
H71C H 0.021769 0.778731 0.544925 0.137 Uiso 0.378(12) 1 calc R U P B 6
H71D H 0.133814 0.747289 0.530318 0.137 Uiso 0.378(12) 1 calc R U P B 6
C1_4 C 0.3510(12) 0.8373(12) 0.4969(6) 0.139(5) Uani 0.659(6) 1 d D U P C 4
H1A_4 H 0.287065 0.806659 0.498880 0.208 Uiso 0.659(6) 1 calc R U P C 4
H1B_4 H 0.355513 0.900692 0.534412 0.208 Uiso 0.659(6) 1 calc R U P C 4
H1C_4 H 0.410948 0.811696 0.515035 0.208 Uiso 0.659(6) 1 calc R U P C 4
C2_4 C 0.3504(5) 0.8262(5) 0.4091(4) 0.0714(15) Uani 0.659(6) 1 d D U P C 4
H2A_4 H 0.323785 0.763986 0.369936 0.086 Uiso 0.659(6) 1 calc R U P C 4
H2B_4 H 0.301750 0.865274 0.396857 0.086 Uiso 0.659(6) 1 calc R U P C 4
C3_4 C 0.4539(3) 0.8470(3) 0.3924(2) 0.0456(9) Uani 0.659(6) 1 d D U P C 4
H3A_4 H 0.505677 0.816656 0.414703 0.055 Uiso 0.659(6) 1 calc R U P C 4
H3B_4 H 0.474481 0.911854 0.423466 0.055 Uiso 0.659(6) 1 calc R U P C 4
C4_4 C 0.4576(3) 0.8194(3) 0.2990(2) 0.0452(9) Uani 0.659(6) 1 d D U P C 4
H4A_4 H 0.455658 0.753999 0.268779 0.054 Uiso 0.659(6) 1 calc R U P C 4
H4B_4 H 0.398340 0.839233 0.271944 0.054 Uiso 0.659(6) 1 calc R U P C 4
C5_4 C 0.5592(6) 0.8651(8) 0.2988(7) 0.112(3) Uani 0.659(6) 1 d D U P C 4
H5A_4 H 0.567239 0.849571 0.240820 0.168 Uiso 0.659(6) 1 calc R U P C 4
H5B_4 H 0.616734 0.845557 0.326943 0.168 Uiso 0.659(6) 1 calc R U P C 4
H5C_4 H 0.559415 0.929644 0.328643 0.168 Uiso 0.659(6) 1 calc R U P C 4
C1_3 C 0.3594(11) 0.8631(17) 0.5054(8) 0.090(4) Uani 0.341(6) 1 d D U P C 5
H1D_3 H 0.381682 0.924505 0.516377 0.135 Uiso 0.341(6) 1 calc R U P C 5
H1E_3 H 0.406493 0.844853 0.542322 0.135 Uiso 0.341(6) 1 calc R U P C 5
H1F_3 H 0.288788 0.859502 0.516142 0.135 Uiso 0.341(6) 1 calc R U P C 5
C2_3 C 0.3613(17) 0.8053(14) 0.4192(9) 0.114(5) Uani 0.341(6) 1 d D U P C 5
H2C_3 H 0.375523 0.750338 0.426072 0.137 Uiso 0.341(6) 1 calc R U P C 5
H2D_3 H 0.285837 0.796012 0.396916 0.137 Uiso 0.341(6) 1 calc R U P C 5
C3_3 C 0.3981(7) 0.7844(6) 0.3423(6) 0.069(2) Uani 0.341(6) 1 d D U P C 5
H3C_3 H 0.337094 0.777593 0.299000 0.083 Uiso 0.341(6) 1 calc R U P C 5
H3D_3 H 0.423654 0.725146 0.325910 0.083 Uiso 0.341(6) 1 calc R U P C 5
C4_3 C 0.4803(11) 0.8442(10) 0.3359(10) 0.103(4) Uani 0.341(6) 1 d D U P C 5
H4C_3 H 0.444883 0.895468 0.334674 0.123 Uiso 0.341(6) 1 calc R U P C 5
H4D_3 H 0.528045 0.867405 0.390779 0.123 Uiso 0.341(6) 1 calc R U P C 5
C5_3 C 0.5470(12) 0.8265(7) 0.2754(9) 0.064(3) Uani 0.341(6) 1 d D U P C 5
H5D_3 H 0.506552 0.791709 0.218928 0.097 Uiso 0.341(6) 1 calc R U P C 5
H5E_3 H 0.602271 0.792782 0.287009 0.097 Uiso 0.341(6) 1 calc R U P C 5
H5F_3 H 0.577564 0.882820 0.278919 0.097 Uiso 0.341(6) 1 calc R U P C 5
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
C41 B1 C47 113.06(11) . . ?
C41 B1 C53 113.57(11) . . ?
C47 B1 C53 101.81(11) . . ?
C41 B1 C59 102.49(11) . . ?
C47 B1 C59 113.43(11) . . ?
C53 B1 C59 112.95(11) . . ?
C19 P2 C13 109.20(7) . . ?
C19 P2 C12 107.04(7) . . ?
C13 P2 C12 106.93(7) . . ?
C19 P2 C25 107.50(7) . . ?
C13 P2 C25 107.88(7) . . ?
C12 P2 C25 118.06(7) . . ?
C1 C2 C3 115.07(13) . . ?
C1 C2 C33 122.16(14) . . ?
C3 C2 C33 122.75(13) . . ?
C3 C4 C5 118.72(14) . . ?
C3 C4 C37 122.56(14) . . ?
C5 C4 C37 118.68(14) . . ?
C6 C5 C4 118.49(13) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C1 121.48(13) . . ?
C5 C6 N1 127.10(13) . . ?
C1 C6 N1 111.40(12) . . ?
C8 C7 C12 120.14(13) . . ?
C8 C7 N1 122.17(13) . . ?
C12 C7 N1 117.68(12) . . ?
C9 C8 C7 119.53(14) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.84(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.09(14) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.87(14) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
O1 P1 N1 92.66(6) . . ?
O1 P1 C26 101.11(7) . . ?
N1 P1 C26 98.24(7) . . ?
C1 O1 P1 112.68(9) . . ?
C7 N1 C6 123.07(11) . . ?
C7 N1 P1 121.19(10) . . ?
C6 N1 P1 110.15(9) . . ?
C2 C1 C6 122.29(13) . . ?
C2 C1 O1 124.61(13) . . ?
C6 C1 O1 112.97(12) . . ?
C7 C12 C11 119.45(13) . . ?
C7 C12 P2 118.09(10) . . ?
C11 C12 P2 121.57(11) . . ?
C14 C13 C18 119.87(14) . . ?
C14 C13 P2 118.82(11) . . ?
C18 C13 P2 121.26(11) . . ?
C15 C14 C13 120.16(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.88(15) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.21(16) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.38(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.48(15) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C20 C19 C24 119.93(14) . . ?
C20 C19 P2 119.53(12) . . ?
C24 C19 P2 120.46(12) . . ?
C19 C20 C21 119.72(16) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.18(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.42(15) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.14(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 119.61(16) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C27 C25 C26 115.24(12) . . ?
C27 C25 P2 111.72(9) . . ?
C26 C25 P2 115.35(9) . . ?
C27 C25 H25 104.3 . . ?
C26 C25 H25 104.3 . . ?
P2 C25 H25 104.3 . . ?
C25 C26 P1 112.14(10) . . ?
C25 C26 H26A 109.2 . . ?
P1 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
P1 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C32 C27 C28 118.76(13) . . ?
C32 C27 C25 118.16(13) . . ?
C28 C27 C25 123.06(13) . . ?
C29 C28 C27 120.44(14) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.22(15) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.90(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.03(15) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.62(14) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C2 C33 C35 112.08(14) . . ?
C2 C33 C34 108.79(13) . . ?
C35 C33 C34 107.49(16) . . ?
C2 C33 C36 109.98(14) . . ?
C35 C33 C36 107.86(15) . . ?
C34 C33 C36 110.63(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 C37 C40 112.14(15) . . ?
C4 C37 C39 109.83(14) . . ?
C40 C37 C39 108.49(16) . . ?
C4 C37 C38 108.67(14) . . ?
C40 C37 C38 108.64(16) . . ?
C39 C37 C38 109.01(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 113.30(13) . . ?
C46 C41 B1 127.21(13) . . ?
C42 C41 B1 119.15(12) . . ?
F10 C42 C43 115.89(13) . . ?
F10 C42 C41 119.46(12) . . ?
C43 C42 C41 124.65(14) . . ?
F9 C43 C44 120.17(14) . . ?
F9 C43 C42 120.16(14) . . ?
C44 C43 C42 119.66(14) . . ?
F8 C44 C43 120.52(15) . . ?
F8 C44 C45 120.90(15) . . ?
C43 C44 C45 118.57(14) . . ?
F7 C45 C44 119.68(15) . . ?
F7 C45 C46 120.49(15) . . ?
C44 C45 C46 119.82(15) . . ?
F6 C46 C41 121.06(13) . . ?
F6 C46 C45 114.98(14) . . ?
C41 C46 C45 123.96(14) . . ?
C48 C47 C52 113.41(13) . . ?
C48 C47 B1 126.54(12) . . ?
C52 C47 B1 119.79(12) . . ?
F11 C48 C49 114.53(13) . . ?
F11 C48 C47 121.32(13) . . ?
C49 C48 C47 124.14(14) . . ?
F12 C49 C50 119.89(14) . . ?
F12 C49 C48 120.54(15) . . ?
C50 C49 C48 119.57(14) . . ?
F13 C50 C49 119.95(15) . . ?
F13 C50 C51 120.82(15) . . ?
C49 C50 C51 119.23(14) . . ?
F14 C51 C50 119.85(14) . . ?
F14 C51 C52 120.97(14) . . ?
C50 C51 C52 119.18(14) . . ?
F15 C52 C51 115.99(13) . . ?
F15 C52 C47 119.58(13) . . ?
C51 C52 C47 124.43(14) . . ?
C54 C53 C58 113.14(13) . . ?
C54 C53 B1 128.18(13) . . ?
C58 C53 B1 118.35(12) . . ?
F20 C54 C55 114.71(13) . . ?
F20 C54 C53 121.38(13) . . ?
C55 C54 C53 123.91(14) . . ?
F19 C55 C56 119.78(15) . . ?
F19 C55 C54 120.23(15) . . ?
C56 C55 C54 119.93(15) . . ?
F18 C56 C57 120.22(16) . . ?
F18 C56 C55 120.99(16) . . ?
C57 C56 C55 118.77(15) . . ?
F17 C57 C56 119.92(15) . . ?
F17 C57 C58 120.82(15) . . ?
C56 C57 C58 119.25(15) . . ?
F16 C58 C57 115.99(13) . . ?
F16 C58 C53 119.09(13) . . ?
C57 C58 C53 124.92(14) . . ?
C60 C59 C64 113.38(13) . . ?
C60 C59 B1 126.83(13) . . ?
C64 C59 B1 119.66(13) . . ?
F1 C60 C59 121.38(13) . . ?
F1 C60 C61 114.84(14) . . ?
C59 C60 C61 123.78(15) . . ?
F2 C61 C62 119.56(15) . . ?
F2 C61 C60 120.50(16) . . ?
C62 C61 C60 119.94(16) . . ?
F3 C62 C61 120.72(17) . . ?
F3 C62 C63 120.25(17) . . ?
C61 C62 C63 119.02(15) . . ?
F4 C63 C62 119.88(15) . . ?
F4 C63 C64 121.05(16) . . ?
C62 C63 C64 119.08(15) . . ?
F5 C64 C63 115.95(14) . . ?
F5 C64 C59 119.33(13) . . ?
C63 C64 C59 124.71(15) . . ?
C4 C3 C2 123.92(14) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
Cl2A C70A Cl1A 114.1(3) . . ?
Cl2A C70A H70A 108.7 . . ?
Cl1A C70A H70A 108.7 . . ?
Cl2A C70A H70B 108.7 . . ?
Cl1A C70A H70B 108.7 . . ?
H70A C70A H70B 107.6 . . ?
Cl2B C70B Cl1B 134.6(9) . . ?
Cl2B C70B H70C 103.6 . . ?
Cl1B C70B H70C 103.6 . . ?
Cl2B C70B H70D 103.6 . . ?
Cl1B C70B H70D 103.6 . . ?
H70C C70B H70D 105.3 . . ?
Cl4A C71A Cl3A 111.3(9) . . ?
Cl4A C71A H71A 109.4 . . ?
Cl3A C71A H71A 109.4 . . ?
Cl4A C71A H71B 109.4 . . ?
Cl3A C71A H71B 109.4 . . ?
H71A C71A H71B 108.0 . . ?
Cl4B C71B Cl3B 112.7(17) . . ?
Cl4B C71B H71C 109.1 . . ?
Cl3B C71B H71C 109.1 . . ?
Cl4B C71B H71D 109.1 . . ?
Cl3B C71B H71D 109.1 . . ?
H71C C71B H71D 107.8 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C3_4 C2_4 C1_4 114.5(8) . . ?
C3_4 C2_4 H2A_4 108.6 . . ?
C1_4 C2_4 H2A_4 108.6 . . ?
C3_4 C2_4 H2B_4 108.6 . . ?
C1_4 C2_4 H2B_4 108.6 . . ?
H2A_4 C2_4 H2B_4 107.6 . . ?
C2_4 C3_4 C4_4 114.5(4) . . ?
C2_4 C3_4 H3A_4 108.6 . . ?
C4_4 C3_4 H3A_4 108.6 . . ?
C2_4 C3_4 H3B_4 108.6 . . ?
C4_4 C3_4 H3B_4 108.6 . . ?
H3A_4 C3_4 H3B_4 107.6 . . ?
C5_4 C4_4 C3_4 105.0(5) . . ?
C5_4 C4_4 H4A_4 110.7 . . ?
C3_4 C4_4 H4A_4 110.7 . . ?
C5_4 C4_4 H4B_4 110.7 . . ?
C3_4 C4_4 H4B_4 110.7 . . ?
H4A_4 C4_4 H4B_4 108.8 . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_3 C1_3 H1D_3 109.5 . . ?
C2_3 C1_3 H1E_3 109.5 . . ?
H1D_3 C1_3 H1E_3 109.5 . . ?
C2_3 C1_3 H1F_3 109.5 . . ?
H1D_3 C1_3 H1F_3 109.5 . . ?
H1E_3 C1_3 H1F_3 109.5 . . ?
C3_3 C2_3 C1_3 151.8(18) . . ?
C3_3 C2_3 H2C_3 98.6 . . ?
C1_3 C2_3 H2C_3 98.6 . . ?
C3_3 C2_3 H2D_3 98.6 . . ?
C1_3 C2_3 H2D_3 98.6 . . ?
H2C_3 C2_3 H2D_3 103.9 . . ?
C2_3 C3_3 C4_3 121.4(12) . . ?
C2_3 C3_3 H3C_3 107.0 . . ?
C4_3 C3_3 H3C_3 107.0 . . ?
C2_3 C3_3 H3D_3 107.0 . . ?
C4_3 C3_3 H3D_3 107.0 . . ?
H3C_3 C3_3 H3D_3 106.7 . . ?
C5_3 C4_3 C3_3 130.1(13) . . ?
C5_3 C4_3 H4C_3 104.7 . . ?
C3_3 C4_3 H4C_3 104.7 . . ?
C5_3 C4_3 H4D_3 104.7 . . ?
C3_3 C4_3 H4D_3 104.7 . . ?
H4C_3 C4_3 H4D_3 105.7 . . ?
C4_3 C5_3 H5D_3 109.5 . . ?
C4_3 C5_3 H5E_3 109.5 . . ?
H5D_3 C5_3 H5E_3 109.5 . . ?
C4_3 C5_3 H5F_3 109.5 . . ?
H5D_3 C5_3 H5F_3 109.5 . . ?
H5E_3 C5_3 H5F_3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C41 1.645(2) . ?
B1 C47 1.655(2) . ?
B1 C53 1.656(2) . ?
B1 C59 1.657(2) . ?
P2 C19 1.7985(15) . ?
P2 C13 1.8007(15) . ?
P2 C12 1.8029(15) . ?
P2 C25 1.8473(15) . ?
F2 C61 1.345(2) . ?
C2 C1 1.391(2) . ?
C2 C3 1.406(2) . ?
C2 C33 1.531(2) . ?
F4 C63 1.344(2) . ?
C4 C3 1.397(2) . ?
C4 C5 1.402(2) . ?
C4 C37 1.532(2) . ?
F5 C64 1.3499(19) . ?
C5 C6 1.381(2) . ?
C5 H5 0.9500 . ?
F6 C46 1.3466(18) . ?
C6 C1 1.391(2) . ?
C6 N1 1.4179(18) . ?
F7 C45 1.3373(19) . ?
C7 C8 1.3935(19) . ?
C7 C12 1.4031(19) . ?
C7 N1 1.4105(18) . ?
F8 C44 1.3392(18) . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
F9 C43 1.3490(18) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9500 . ?
F10 C42 1.3568(17) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
F11 C48 1.3461(18) . ?
C11 C12 1.403(2) . ?
C11 H11 0.9500 . ?
P1 O1 1.6563(12) . ?
P1 N1 1.7376(14) . ?
P1 C26 1.8434(16) . ?
F1 C60 1.3487(19) . ?
O1 C1 1.3983(18) . ?
F12 C49 1.3444(18) . ?
F13 C50 1.3438(18) . ?
C13 C14 1.394(2) . ?
C13 C18 1.395(2) . ?
F14 C51 1.3446(18) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
F15 C52 1.3517(17) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
F16 C58 1.3525(17) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
F17 C57 1.3446(19) . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
F18 C56 1.3410(19) . ?
C18 H18 0.9500 . ?
F19 C55 1.3454(18) . ?
C19 C20 1.392(2) . ?
C19 C24 1.402(2) . ?
F20 C54 1.3525(18) . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C27 1.5240(19) . ?
C25 C26 1.5529(19) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.396(2) . ?
C27 C28 1.398(2) . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C35 1.533(2) . ?
C33 C34 1.533(3) . ?
C33 C36 1.536(3) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.532(2) . ?
C37 C39 1.533(3) . ?
C37 C38 1.537(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.386(2) . ?
C41 C42 1.3919(19) . ?
C42 C43 1.376(2) . ?
C43 C44 1.376(2) . ?
C44 C45 1.378(2) . ?
C45 C46 1.389(2) . ?
C47 C48 1.388(2) . ?
C47 C52 1.395(2) . ?
C48 C49 1.387(2) . ?
C49 C50 1.375(2) . ?
C50 C51 1.378(2) . ?
C51 C52 1.383(2) . ?
C53 C54 1.3892(19) . ?
C53 C58 1.391(2) . ?
C54 C55 1.388(2) . ?
C55 C56 1.378(2) . ?
C56 C57 1.375(2) . ?
C57 C58 1.383(2) . ?
C59 C60 1.390(2) . ?
C59 C64 1.391(2) . ?
C60 C61 1.391(2) . ?
C61 C62 1.371(3) . ?
C62 F3 1.3420(18) . ?
C62 C63 1.381(3) . ?
C63 C64 1.384(2) . ?
C3 H3 0.9500 . ?
Cl1A C70A 1.772(4) . ?
Cl2A C70A 1.722(5) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
Cl1B C70B 1.776(15) . ?
Cl2B C70B 1.469(15) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
Cl3A C71A 1.821(18) . ?
Cl4A C71A 1.71(2) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
Cl3B C71B 1.76(3) . ?
Cl4B C71B 1.53(3) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C1_4 C2_4 1.497(10) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.494(7) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.540(5) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.513(7) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C1_3 C2_3 1.439(13) . ?
C1_3 H1D_3 0.9800 . ?
C1_3 H1E_3 0.9800 . ?
C1_3 H1F_3 0.9800 . ?
C2_3 C3_3 1.434(11) . ?
C2_3 H2C_3 0.9900 . ?
C2_3 H2D_3 0.9900 . ?
C3_3 C4_3 1.493(11) . ?
C3_3 H3C_3 0.9900 . ?
C3_3 H3D_3 0.9900 . ?
C4_3 C5_3 1.434(12) . ?
C4_3 H4C_3 0.9900 . ?
C4_3 H4D_3 0.9900 . ?
C5_3 H5D_3 0.9800 . ?
C5_3 H5E_3 0.9800 . ?
C5_3 H5F_3 0.9800 . ?
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
C3 C4 C5 C6 1.6(2) . . . . ?
C37 C4 C5 C6 -176.37(14) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C4 C5 C6 N1 177.69(14) . . . . ?
C12 C7 C8 C9 2.9(2) . . . . ?
N1 C7 C8 C9 -176.12(13) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C8 C9 C10 C11 -1.8(2) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
N1 P1 O1 C1 -3.39(11) . . . . ?
C26 P1 O1 C1 95.55(11) . . . . ?
C8 C7 N1 C6 -42.6(2) . . . . ?
C12 C7 N1 C6 138.35(14) . . . . ?
C8 C7 N1 P1 108.36(14) . . . . ?
C12 C7 N1 P1 -70.65(16) . . . . ?
C5 C6 N1 C7 -24.7(2) . . . . ?
C1 C6 N1 C7 154.03(13) . . . . ?
C5 C6 N1 P1 -178.48(13) . . . . ?
C1 C6 N1 P1 0.24(15) . . . . ?
O1 P1 N1 C7 -152.56(11) . . . . ?
C26 P1 N1 C7 105.81(12) . . . . ?
O1 P1 N1 C6 1.80(10) . . . . ?
C26 P1 N1 C6 -99.84(10) . . . . ?
C3 C2 C1 C6 0.3(2) . . . . ?
C33 C2 C1 C6 179.03(14) . . . . ?
C3 C2 C1 O1 -175.34(14) . . . . ?
C33 C2 C1 O1 3.4(2) . . . . ?
C5 C6 C1 C2 0.0(2) . . . . ?
N1 C6 C1 C2 -178.83(13) . . . . ?
C5 C6 C1 O1 176.06(13) . . . . ?
N1 C6 C1 O1 -2.74(17) . . . . ?
P1 O1 C1 C2 -179.84(12) . . . . ?
P1 O1 C1 C6 4.18(16) . . . . ?
C8 C7 C12 C11 -3.0(2) . . . . ?
N1 C7 C12 C11 175.99(13) . . . . ?
C8 C7 C12 P2 166.34(11) . . . . ?
N1 C7 C12 P2 -14.63(17) . . . . ?
C10 C11 C12 C7 0.8(2) . . . . ?
C10 C11 C12 P2 -168.19(12) . . . . ?
C19 P2 C12 C7 -175.65(11) . . . . ?
C13 P2 C12 C7 -58.71(13) . . . . ?
C25 P2 C12 C7 63.03(13) . . . . ?
C19 P2 C12 C11 -6.51(14) . . . . ?
C13 P2 C12 C11 110.43(13) . . . . ?
C25 P2 C12 C11 -127.83(12) . . . . ?
C19 P2 C13 C14 86.61(13) . . . . ?
C12 P2 C13 C14 -28.89(14) . . . . ?
C25 P2 C13 C14 -156.84(12) . . . . ?
C19 P2 C13 C18 -90.92(14) . . . . ?
C12 P2 C13 C18 153.59(13) . . . . ?
C25 P2 C13 C18 25.64(15) . . . . ?
C18 C13 C14 C15 0.0(2) . . . . ?
P2 C13 C14 C15 -177.54(12) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C13 -1.4(3) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
P2 C13 C18 C17 178.68(15) . . . . ?
C13 P2 C19 C20 3.42(13) . . . . ?
C12 P2 C19 C20 118.85(12) . . . . ?
C25 P2 C19 C20 -113.37(12) . . . . ?
C13 P2 C19 C24 -173.38(12) . . . . ?
C12 P2 C19 C24 -57.95(13) . . . . ?
C25 P2 C19 C24 69.83(13) . . . . ?
C24 C19 C20 C21 0.0(2) . . . . ?
P2 C19 C20 C21 -176.85(12) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C19 0.1(2) . . . . ?
C20 C19 C24 C23 -0.3(2) . . . . ?
P2 C19 C24 C23 176.54(12) . . . . ?
C19 P2 C25 C27 -51.13(11) . . . . ?
C13 P2 C25 C27 -168.79(9) . . . . ?
C12 P2 C25 C27 69.96(11) . . . . ?
C19 P2 C25 C26 174.72(10) . . . . ?
C13 P2 C25 C26 57.06(12) . . . . ?
C12 P2 C25 C26 -64.19(12) . . . . ?
C27 C25 C26 P1 -71.86(13) . . . . ?
P2 C25 C26 P1 60.67(12) . . . . ?
O1 P1 C26 C25 -165.93(9) . . . . ?
N1 P1 C26 C25 -71.56(11) . . . . ?
C26 C25 C27 C32 -112.39(15) . . . . ?
P2 C25 C27 C32 113.41(13) . . . . ?
C26 C25 C27 C28 69.40(18) . . . . ?
P2 C25 C27 C28 -64.80(16) . . . . ?
C32 C27 C28 C29 -0.8(2) . . . . ?
C25 C27 C28 C29 177.44(14) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C31 1.6(3) . . . . ?
C29 C30 C31 C32 -1.6(3) . . . . ?
C30 C31 C32 C27 0.5(3) . . . . ?
C28 C27 C32 C31 0.7(2) . . . . ?
C25 C27 C32 C31 -177.59(14) . . . . ?
C1 C2 C33 C35 179.38(15) . . . . ?
C3 C2 C33 C35 -2.0(2) . . . . ?
C1 C2 C33 C34 60.7(2) . . . . ?
C3 C2 C33 C34 -120.68(18) . . . . ?
C1 C2 C33 C36 -60.6(2) . . . . ?
C3 C2 C33 C36 118.01(18) . . . . ?
C3 C4 C37 C40 4.3(2) . . . . ?
C5 C4 C37 C40 -177.83(16) . . . . ?
C3 C4 C37 C39 125.04(18) . . . . ?
C5 C4 C37 C39 -57.1(2) . . . . ?
C3 C4 C37 C38 -115.80(17) . . . . ?
C5 C4 C37 C38 62.05(19) . . . . ?
C47 B1 C41 C46 16.8(2) . . . . ?
C53 B1 C41 C46 132.13(15) . . . . ?
C59 B1 C41 C46 -105.71(16) . . . . ?
C47 B1 C41 C42 -170.31(12) . . . . ?
C53 B1 C41 C42 -54.94(17) . . . . ?
C59 B1 C41 C42 67.21(16) . . . . ?
C46 C41 C42 F10 177.97(13) . . . . ?
B1 C41 C42 F10 4.1(2) . . . . ?
C46 C41 C42 C43 -2.4(2) . . . . ?
B1 C41 C42 C43 -176.26(14) . . . . ?
F10 C42 C43 F9 0.5(2) . . . . ?
C41 C42 C43 F9 -179.18(14) . . . . ?
F10 C42 C43 C44 -178.97(14) . . . . ?
C41 C42 C43 C44 1.4(2) . . . . ?
F9 C43 C44 F8 0.1(2) . . . . ?
C42 C43 C44 F8 179.56(15) . . . . ?
F9 C43 C44 C45 -179.09(15) . . . . ?
C42 C43 C44 C45 0.4(2) . . . . ?
F8 C44 C45 F7 0.0(3) . . . . ?
C43 C44 C45 F7 179.18(15) . . . . ?
F8 C44 C45 C46 179.97(15) . . . . ?
C43 C44 C45 C46 -0.8(2) . . . . ?
C42 C41 C46 F6 -177.32(13) . . . . ?
B1 C41 C46 F6 -4.0(2) . . . . ?
C42 C41 C46 C45 1.9(2) . . . . ?
B1 C41 C46 C45 175.15(14) . . . . ?
F7 C45 C46 F6 -1.1(2) . . . . ?
C44 C45 C46 F6 178.87(15) . . . . ?
F7 C45 C46 C41 179.63(15) . . . . ?
C44 C45 C46 C41 -0.4(3) . . . . ?
C41 B1 C47 C48 -129.61(15) . . . . ?
C53 B1 C47 C48 108.18(16) . . . . ?
C59 B1 C47 C48 -13.5(2) . . . . ?
C41 B1 C47 C52 56.70(18) . . . . ?
C53 B1 C47 C52 -65.51(16) . . . . ?
C59 B1 C47 C52 172.84(13) . . . . ?
C52 C47 C48 F11 176.71(14) . . . . ?
B1 C47 C48 F11 2.7(2) . . . . ?
C52 C47 C48 C49 -2.5(2) . . . . ?
B1 C47 C48 C49 -176.58(15) . . . . ?
F11 C48 C49 F12 2.2(2) . . . . ?
C47 C48 C49 F12 -178.47(16) . . . . ?
F11 C48 C49 C50 -177.27(16) . . . . ?
C47 C48 C49 C50 2.0(3) . . . . ?
F12 C49 C50 F13 -0.4(3) . . . . ?
C48 C49 C50 F13 179.14(17) . . . . ?
F12 C49 C50 C51 179.94(17) . . . . ?
C48 C49 C50 C51 -0.6(3) . . . . ?
F13 C50 C51 F14 -0.4(3) . . . . ?
C49 C50 C51 F14 179.31(17) . . . . ?
F13 C50 C51 C52 -179.81(16) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
F14 C51 C52 F15 0.1(2) . . . . ?
C50 C51 C52 F15 179.52(16) . . . . ?
F14 C51 C52 C47 179.99(15) . . . . ?
C50 C51 C52 C47 -0.6(3) . . . . ?
C48 C47 C52 F15 -178.29(14) . . . . ?
B1 C47 C52 F15 -3.8(2) . . . . ?
C48 C47 C52 C51 1.8(2) . . . . ?
B1 C47 C52 C51 176.31(15) . . . . ?
C41 B1 C53 C54 -13.04(19) . . . . ?
C47 B1 C53 C54 108.82(15) . . . . ?
C59 B1 C53 C54 -129.19(14) . . . . ?
C41 B1 C53 C58 173.94(12) . . . . ?
C47 B1 C53 C58 -64.20(15) . . . . ?
C59 B1 C53 C58 57.78(16) . . . . ?
C58 C53 C54 F20 176.50(12) . . . . ?
B1 C53 C54 F20 3.2(2) . . . . ?
C58 C53 C54 C55 -2.5(2) . . . . ?
B1 C53 C54 C55 -175.81(14) . . . . ?
F20 C54 C55 F19 1.3(2) . . . . ?
C53 C54 C55 F19 -179.66(14) . . . . ?
F20 C54 C55 C56 -175.90(14) . . . . ?
C53 C54 C55 C56 3.1(2) . . . . ?
F19 C55 C56 F18 -0.2(2) . . . . ?
C54 C55 C56 F18 176.99(14) . . . . ?
F19 C55 C56 C57 -178.83(14) . . . . ?
C54 C55 C56 C57 -1.6(2) . . . . ?
F18 C56 C57 F17 0.4(2) . . . . ?
C55 C56 C57 F17 179.06(14) . . . . ?
F18 C56 C57 C58 -178.83(14) . . . . ?
C55 C56 C57 C58 -0.2(2) . . . . ?
F17 C57 C58 F16 1.2(2) . . . . ?
C56 C57 C58 F16 -179.57(13) . . . . ?
F17 C57 C58 C53 -178.50(13) . . . . ?
C56 C57 C58 C53 0.8(2) . . . . ?
C54 C53 C58 F16 -179.13(12) . . . . ?
B1 C53 C58 F16 -5.09(19) . . . . ?
C54 C53 C58 C57 0.5(2) . . . . ?
B1 C53 C58 C57 174.58(13) . . . . ?
C41 B1 C59 C60 -108.18(15) . . . . ?
C47 B1 C59 C60 129.60(15) . . . . ?
C53 B1 C59 C60 14.40(19) . . . . ?
C41 B1 C59 C64 67.34(15) . . . . ?
C47 B1 C59 C64 -54.88(17) . . . . ?
C53 B1 C59 C64 -170.08(12) . . . . ?
C64 C59 C60 F1 -176.56(13) . . . . ?
B1 C59 C60 F1 -0.8(2) . . . . ?
C64 C59 C60 C61 3.4(2) . . . . ?
B1 C59 C60 C61 179.14(14) . . . . ?
F1 C60 C61 F2 -0.7(2) . . . . ?
C59 C60 C61 F2 179.36(14) . . . . ?
F1 C60 C61 C62 178.56(14) . . . . ?
C59 C60 C61 C62 -1.4(2) . . . . ?
F2 C61 C62 F3 -0.5(2) . . . . ?
C60 C61 C62 F3 -179.78(14) . . . . ?
F2 C61 C62 C63 178.31(15) . . . . ?
C60 C61 C62 C63 -1.0(2) . . . . ?
F3 C62 C63 F4 0.1(2) . . . . ?
C61 C62 C63 F4 -178.77(15) . . . . ?
F3 C62 C63 C64 179.80(14) . . . . ?
C61 C62 C63 C64 1.0(2) . . . . ?
F4 C63 C64 F5 -0.1(2) . . . . ?
C62 C63 C64 F5 -179.84(14) . . . . ?
F4 C63 C64 C59 -178.91(14) . . . . ?
C62 C63 C64 C59 1.4(2) . . . . ?
C60 C59 C64 F5 177.84(13) . . . . ?
B1 C59 C64 F5 1.7(2) . . . . ?
C60 C59 C64 C63 -3.4(2) . . . . ?
B1 C59 C64 C63 -179.48(13) . . . . ?
C5 C4 C3 C2 -1.4(2) . . . . ?
C37 C4 C3 C2 176.48(15) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C33 C2 C3 C4 -178.31(15) . . . . ?
C1_4 C2_4 C3_4 C4_4 169.3(8) . . . . ?
C2_4 C3_4 C4_4 C5_4 167.3(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 4(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 161.1(18) . . . . ?
