#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:12:03 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573048.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_1573048
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         '2(C32 H34 Cl N O P2), C Cl2'
_chemical_formula_sum            'C32.5 H34 Cl2 N O P2'
_chemical_formula_weight         587.45
_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                103.948(13)
_cell_angle_beta                 103.841(14)
_cell_angle_gamma                97.750(13)
_cell_formula_units_Z            4
_cell_length_a                   12.944(5)
_cell_length_b                   13.582(4)
_cell_length_c                   19.223(7)
_cell_measurement_reflns_used    7751
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.575
_cell_measurement_theta_min      2.346
_cell_volume                     3117.5(19)
_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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_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  0.0971
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            151734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.896
_diffrn_reflns_theta_min         2.040
_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    0.337
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6612
_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    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_recrystallization_method
;Single crystals suitable for X-ray diffraction were grown by cooling a 
concentrated solution in CH2Cl2 to -40 ℃.
;
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         19305
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0565
_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)+(0.0757P)²+1.8067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15846
_reflns_number_total             19305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06581f2.cif
_cod_data_source_block           mo_ly084_0m_a
_cod_depositor_comments
'Adding full bibliography for 1573045--1573053.cif.'
_cod_original_cell_volume        3117.4(18)
_cod_original_formula_sum        'C32.50 H34 Cl2 N O P2'
_cod_database_code               1573048
_shelx_shelxl_version_number     2019/1
_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   0.884
_shelx_estimated_absorpt_t_max   0.933
_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 1.24640(3) 0.89985(3) 0.53629(2) 0.01833(9) Uani 1 1 d . . . . .
O1 O 1.30401(9) 0.93319(9) 0.47646(6) 0.0183(2) Uani 1 1 d . . . . .
N1 N 1.12442(11) 0.85741(10) 0.47210(7) 0.0159(2) Uani 1 1 d . . . . .
C1 C 1.22725(12) 0.94045(11) 0.41342(8) 0.0150(3) Uani 1 1 d . . . . .
C2 C 1.25056(12) 0.98459(12) 0.35960(9) 0.0166(3) Uani 1 1 d . . . . .
P3 P 0.21728(3) 0.34099(4) -0.02768(2) 0.02203(10) Uani 1 1 d . . . . .
C3 C 1.15946(12) 0.98038(12) 0.30119(8) 0.0162(3) Uani 1 1 d . . . . .
H3 H 1.170702 1.010265 0.263040 0.019 Uiso 1 1 calc R U . . .
P4 P 0.38942(3) 0.19282(3) 0.10929(2) 0.01858(9) Uani 1 1 d . . . . .
C4 C 1.05297(11) 0.93479(11) 0.29574(8) 0.0131(2) Uani 1 1 d . . . . .
C5 C 1.03413(11) 0.89163(11) 0.35171(8) 0.0136(2) Uani 1 1 d . . . . .
H5 H 0.962881 0.860287 0.349718 0.016 Uiso 1 1 calc R U . . .
C6 C 1.12292(12) 0.89612(10) 0.41023(8) 0.0133(2) Uani 1 1 d . . . . .
C7 C 1.02823(12) 0.80360(11) 0.48182(8) 0.0150(3) Uani 1 1 d . . . . .
C8 C 0.97426(14) 0.85480(12) 0.52898(9) 0.0199(3) Uani 1 1 d . . . . .
H8 H 1.001244 0.925963 0.555530 0.024 Uiso 1 1 calc R U . . .
C9 C 0.88078(14) 0.80166(14) 0.53719(10) 0.0230(3) Uani 1 1 d . . . . .
H9 H 0.843784 0.836145 0.569729 0.028 Uiso 1 1 calc R U . . .
C10 C 0.84142(13) 0.69806(14) 0.49780(10) 0.0220(3) Uani 1 1 d . . . . .
H10 H 0.777022 0.661797 0.503141 0.026 Uiso 1 1 calc R U . . .
C11 C 0.89579(13) 0.64671(12) 0.45037(9) 0.0186(3) Uani 1 1 d . . . . .
H11 H 0.867833 0.575812 0.423411 0.022 Uiso 1 1 calc R U . . .
C12 C 0.99062(12) 0.69838(11) 0.44215(8) 0.0152(3) Uani 1 1 d . . . . .
C13 C 0.99180(13) 0.50929(12) 0.33927(9) 0.0178(3) Uani 1 1 d . . . . .
C14 C 0.90515(14) 0.49452(14) 0.27593(10) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.888015 0.552377 0.259333 0.029 Uiso 1 1 calc R U . . .
C15 C 0.84382(15) 0.39605(16) 0.23702(11) 0.0304(4) Uani 1 1 d . . . . .
H15 H 0.784237 0.386790 0.194446 0.036 Uiso 1 1 calc R U . . .
Cl1 Cl 1.23193(3) 1.05193(3) 0.59428(2) 0.02385(9) Uani 1 1 d . . . . .
C16 C 0.86960(16) 0.31126(14) 0.26032(11) 0.0309(4) Uani 1 1 d . . . . .
H16 H 0.828272 0.243722 0.233296 0.037 Uiso 1 1 calc R U . . .
C17 C 0.95566(17) 0.32484(13) 0.32307(11) 0.0296(4) Uani 1 1 d . . . . .
H17 H 0.972835 0.266607 0.339125 0.035 Uiso 1 1 calc R U . . .
C18 C 1.01675(15) 0.42332(12) 0.36245(10) 0.0223(3) Uani 1 1 d . . . . .
H18 H 1.075735 0.432242 0.405317 0.027 Uiso 1 1 calc R U . . .
C19 C 1.18554(13) 0.62631(12) 0.45405(10) 0.0198(3) Uani 1 1 d . . . . .
C20 C 1.17934(14) 0.61655(13) 0.52367(10) 0.0225(3) Uani 1 1 d . . . . .
H20 H 1.111757 0.614468 0.535090 0.027 Uiso 1 1 calc R U . . .
C21 C 1.27025(16) 0.60985(15) 0.57646(11) 0.0293(4) Uani 1 1 d . . . . .
H21 H 1.264583 0.602772 0.623461 0.035 Uiso 1 1 calc R U . . .
C22 C 1.36917(17) 0.6135(2) 0.56051(14) 0.0412(5) Uani 1 1 d . . . . .
H22 H 1.431652 0.609108 0.596558 0.049 Uiso 1 1 calc R U . . .
C23 C 1.37676(17) 0.6235(2) 0.49213(15) 0.0490(6) Uani 1 1 d . . . . .
H23 H 1.444760 0.626008 0.481281 0.059 Uiso 1 1 calc R U . . .
C24 C 1.28605(16) 0.63010(18) 0.43888(12) 0.0351(4) Uani 1 1 d . . . . .
H24 H 1.292422 0.637175 0.392025 0.042 Uiso 1 1 calc R U . . .
C25 C 1.36611(13) 1.03335(16) 0.36398(10) 0.0258(3) Uani 1 1 d . . . . .
C26 C 1.41434(16) 1.12235(16) 0.43619(12) 0.0336(4) Uani 1 1 d . . . . .
H26A H 1.488530 1.153260 0.438667 0.050 Uiso 1 1 calc R U . . .
H26B H 1.415739 1.095588 0.479336 0.050 Uiso 1 1 calc R U . . .
H26C H 1.369579 1.175106 0.436715 0.050 Uiso 1 1 calc R U . . .
C27 C 1.43563(16) 0.9500(2) 0.36237(12) 0.0367(5) Uani 1 1 d . . . . .
H27A H 1.403722 0.893025 0.316342 0.055 Uiso 1 1 calc R U . . .
H27B H 1.437856 0.923399 0.405684 0.055 Uiso 1 1 calc R U . . .
H27C H 1.509620 0.980292 0.364042 0.055 Uiso 1 1 calc R U . . .
C29 C 0.95828(12) 0.93977(11) 0.23221(8) 0.0149(3) Uani 1 1 d . . . . .
C30 C 0.98832(14) 0.92423(14) 0.15811(9) 0.0220(3) Uani 1 1 d . . . . .
H30A H 0.924230 0.921740 0.117878 0.033 Uiso 1 1 calc R U . . .
H30B H 1.013781 0.859041 0.146641 0.033 Uiso 1 1 calc R U . . .
H30C H 1.046095 0.981998 0.162615 0.033 Uiso 1 1 calc R U . . .
C31 C 0.85684(13) 0.85766(14) 0.21957(9) 0.0230(3) Uani 1 1 d . . . . .
H31A H 0.799934 0.860244 0.176425 0.034 Uiso 1 1 calc R U . . .
H31B H 0.830693 0.871396 0.264094 0.034 Uiso 1 1 calc R U . . .
H31C H 0.875021 0.788821 0.210116 0.034 Uiso 1 1 calc R U . . .
C32 C 0.93107(15) 1.04760(13) 0.25414(10) 0.0240(3) Uani 1 1 d . . . . .
H32A H 0.994214 1.100683 0.259793 0.036 Uiso 1 1 calc R U . . .
H32B H 0.912388 1.058320 0.301524 0.036 Uiso 1 1 calc R U . . .
H32C H 0.869246 1.052604 0.215083 0.036 Uiso 1 1 calc R U . . .
C33 C 0.26184(11) 0.47948(12) 0.09524(8) 0.0157(3) Uani 1 1 d . . . . .
C34 C 0.25525(12) 0.56462(12) 0.14950(8) 0.0165(3) Uani 1 1 d . . . . .
C35 C 0.35211(12) 0.60938(12) 0.20698(8) 0.0160(3) Uani 1 1 d . . . . .
H35 H 0.351773 0.667471 0.245999 0.019 Uiso 1 1 calc R U . . .
C36 C 0.44940(11) 0.57356(11) 0.21032(8) 0.0147(3) Uani 1 1 d . . . . .
C37 C 0.45197(11) 0.48929(11) 0.15252(8) 0.0138(2) Uani 1 1 d . . . . .
H37 H 0.517028 0.464249 0.152454 0.017 Uiso 1 1 calc R U . . .
C38 C 0.35734(11) 0.44351(11) 0.09556(8) 0.0134(2) Uani 1 1 d . . . . .
C39 C 0.43088(12) 0.31497(11) 0.01683(8) 0.0162(3) Uani 1 1 d . . . . .
C40 C 0.48393(14) 0.35181(12) -0.02947(9) 0.0204(3) Uani 1 1 d . . . . .
H40 H 0.458045 0.401815 -0.052393 0.025 Uiso 1 1 calc R U . . .
C41 C 0.57513(14) 0.31527(13) -0.04220(10) 0.0224(3) Uani 1 1 d . . . . .
H41 H 0.610997 0.339240 -0.074527 0.027 Uiso 1 1 calc R U . . .
C42 C 0.61338(14) 0.24355(13) -0.00734(10) 0.0231(3) Uani 1 1 d . . . . .
H42 H 0.676820 0.219910 -0.014722 0.028 Uiso 1 1 calc R U . . .
C43 C 0.55932(14) 0.20631(13) 0.03821(10) 0.0226(3) Uani 1 1 d . . . . .
H43 H 0.585906 0.156618 0.061177 0.027 Uiso 1 1 calc R U . . .
C44 C 0.46640(13) 0.24042(12) 0.05104(9) 0.0179(3) Uani 1 1 d . . . . .
C45 C 0.48614(13) 0.12722(13) 0.15756(9) 0.0188(3) Uani 1 1 d . . . . .
C46 C 0.56745(15) 0.18829(15) 0.22151(10) 0.0271(3) Uani 1 1 d . . . . .
H46 H 0.572791 0.261174 0.236688 0.033 Uiso 1 1 calc R U . . .
C47 C 0.64055(15) 0.14317(17) 0.26307(11) 0.0310(4) Uani 1 1 d . . . . .
H47 H 0.695595 0.185442 0.306216 0.037 Uiso 1 1 calc R U . . .
C48 C 0.63338(15) 0.03744(17) 0.24187(11) 0.0295(4) Uani 1 1 d . . . . .
H48 H 0.683036 0.006850 0.270548 0.035 Uiso 1 1 calc R U . . .
C49 C 0.55377(16) -0.02394(15) 0.17881(10) 0.0272(4) Uani 1 1 d . . . . .
H49 H 0.548899 -0.096777 0.164073 0.033 Uiso 1 1 calc R U . . .
C50 C 0.48044(14) 0.02080(13) 0.13666(9) 0.0217(3) Uani 1 1 d . . . . .
H50 H 0.426125 -0.021916 0.093279 0.026 Uiso 1 1 calc R U . . .
C51 C 0.29252(13) 0.08116(13) 0.03982(9) 0.0190(3) Uani 1 1 d . . . . .
C52 C 0.30852(13) 0.03115(14) -0.02819(9) 0.0215(3) Uani 1 1 d . . . . .
H52 H 0.368314 0.059430 -0.042859 0.026 Uiso 1 1 calc R U . . .
C53 C 0.23785(15) -0.05929(15) -0.07434(10) 0.0266(4) Uani 1 1 d . . . . .
H53 H 0.250193 -0.093012 -0.120123 0.032 Uiso 1 1 calc R U . . .
C54 C 0.14947(16) -0.10114(16) -0.05457(11) 0.0307(4) Uani 1 1 d . . . . .
H54 H 0.101596 -0.163535 -0.086294 0.037 Uiso 1 1 calc R U . . .
C55 C 0.13150(17) -0.05098(17) 0.01215(12) 0.0347(4) Uani 1 1 d . . . . .
H55 H 0.070540 -0.078780 0.025901 0.042 Uiso 1 1 calc R U . . .
C56 C 0.20216(15) 0.03961(16) 0.05888(11) 0.0287(4) Uani 1 1 d . . . . .
H56 H 0.188862 0.073618 0.104241 0.034 Uiso 1 1 calc R U . . .
C57 C 0.15068(13) 0.60677(15) 0.14575(9) 0.0236(3) Uani 1 1 d . . . . .
C58 C 0.16631(17) 0.70400(18) 0.21050(11) 0.0335(4) Uani 1 1 d . . . . .
H58A H 0.221155 0.759031 0.207686 0.050 Uiso 1 1 calc R U . . .
H58B H 0.190485 0.687919 0.258092 0.050 Uiso 1 1 calc R U . . .
H58C H 0.097263 0.727213 0.207118 0.050 Uiso 1 1 calc R U . . .
C59 C 0.11655(16) 0.63616(17) 0.07224(10) 0.0309(4) Uani 1 1 d . . . . .
H59A H 0.104511 0.574803 0.029816 0.046 Uiso 1 1 calc R U . . .
H59B H 0.174153 0.689823 0.070836 0.046 Uiso 1 1 calc R U . . .
H59C H 0.049283 0.662558 0.069305 0.046 Uiso 1 1 calc R U . . .
C60 C 0.06080(15) 0.52350(19) 0.14868(13) 0.0358(5) Uani 1 1 d . . . . .
H60A H -0.007359 0.548666 0.143008 0.054 Uiso 1 1 calc R U . . .
H60B H 0.081045 0.508105 0.196813 0.054 Uiso 1 1 calc R U . . .
H60C H 0.051180 0.460427 0.108108 0.054 Uiso 1 1 calc R U . . .
C61 C 0.55223(13) 0.62769(13) 0.27403(9) 0.0230(3) Uani 1 1 d D U . . .
C62A C 0.5944(3) 0.7293(3) 0.25364(19) 0.0408(9) Uani 0.660(5) 1 d D U P A 1
H62A H 0.610126 0.709884 0.205316 0.061 Uiso 0.660(5) 1 calc R U P A 1
H62B H 0.660766 0.769432 0.292316 0.061 Uiso 0.660(5) 1 calc R U P A 1
H62C H 0.538458 0.771241 0.250692 0.061 Uiso 0.660(5) 1 calc R U P A 1
C63A C 0.5275(3) 0.6592(4) 0.34682(17) 0.0296(7) Uani 0.660(5) 1 d D U P A 1
H63A H 0.473900 0.703644 0.343425 0.044 Uiso 0.660(5) 1 calc R U P A 1
H63B H 0.594205 0.697311 0.385924 0.044 Uiso 0.660(5) 1 calc R U P A 1
H63C H 0.497979 0.597308 0.359147 0.044 Uiso 0.660(5) 1 calc R U P A 1
C64A C 0.6401(3) 0.5660(3) 0.27577(19) 0.0423(10) Uani 0.660(5) 1 d D U P A 1
H64A H 0.654785 0.549823 0.227001 0.063 Uiso 0.660(5) 1 calc R U P A 1
H64B H 0.616529 0.501390 0.287033 0.063 Uiso 0.660(5) 1 calc R U P A 1
H64C H 0.706372 0.606384 0.314396 0.063 Uiso 0.660(5) 1 calc R U P A 1
C62B C 0.5924(6) 0.5381(5) 0.3117(4) 0.0452(18) Uani 0.340(5) 1 d D U P A 2
H62D H 0.609659 0.484562 0.274465 0.068 Uiso 0.340(5) 1 calc R U P A 2
H62E H 0.534300 0.506714 0.329081 0.068 Uiso 0.340(5) 1 calc R U P A 2
H62F H 0.657295 0.569394 0.354183 0.068 Uiso 0.340(5) 1 calc R U P A 2
C63B C 0.6448(5) 0.6747(6) 0.2535(3) 0.0361(16) Uani 0.340(5) 1 d D U P A 2
H63D H 0.663041 0.622275 0.216088 0.054 Uiso 0.340(5) 1 calc R U P A 2
H63E H 0.707460 0.702142 0.297985 0.054 Uiso 0.340(5) 1 calc R U P A 2
H63F H 0.625927 0.731255 0.232749 0.054 Uiso 0.340(5) 1 calc R U P A 2
C64B C 0.5358(6) 0.7070(7) 0.3431(4) 0.0334(15) Uani 0.340(5) 1 d D U P A 2
H64D H 0.512091 0.766176 0.327990 0.050 Uiso 0.340(5) 1 calc R U P A 2
H64E H 0.604623 0.731345 0.382898 0.050 Uiso 0.340(5) 1 calc R U P A 2
H64F H 0.480516 0.672975 0.361431 0.050 Uiso 0.340(5) 1 calc R U P A 2
C28 C 1.36839(17) 1.0766(2) 0.29767(14) 0.0459(6) Uani 1 1 d . . . . .
H28A H 1.340090 1.020266 0.251033 0.069 Uiso 1 1 calc R U . . .
H28B H 1.443330 1.108358 0.302462 0.069 Uiso 1 1 calc R U . . .
H28C H 1.323213 1.128982 0.297088 0.069 Uiso 1 1 calc R U . . .
Cl2 Cl 0.24611(4) 0.44517(4) -0.09279(2) 0.03042(10) Uani 1 1 d . . . . .
P2 P 1.07145(3) 0.64101(3) 0.38242(2) 0.01708(9) Uani 1 1 d . . . . .
O2 O 0.17592(9) 0.41835(10) 0.03427(6) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.34047(10) 0.35762(10) 0.03307(7) 0.0165(2) Uani 1 1 d . . . . .
Cl1_1 Cl 0.14275(6) 0.26164(7) 0.20560(6) 0.0732(3) Uani 1 1 d D U . . .
Cl2_1 Cl 0.31423(9) 0.36861(10) 0.34113(5) 0.0874(3) Uani 1 1 d D U . . .
C1_1 C 0.2602(2) 0.3572(2) 0.24634(15) 0.0541(7) 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 92.18(7) . . ?
O1 P1 Cl1 97.89(5) . . ?
N1 P1 Cl1 101.31(5) . . ?
C1 O1 P1 111.82(10) . . ?
C6 N1 C7 122.45(12) . . ?
C6 N1 P1 110.81(10) . . ?
C7 N1 P1 126.01(10) . . ?
C6 C1 C2 122.94(13) . . ?
C6 C1 O1 111.55(13) . . ?
C2 C1 O1 125.50(14) . . ?
C1 C2 C3 114.48(14) . . ?
C1 C2 C25 122.32(14) . . ?
C3 C2 C25 123.21(14) . . ?
O2 P3 N2 92.10(7) . . ?
O2 P3 Cl2 98.34(6) . . ?
N2 P3 Cl2 103.04(6) . . ?
C4 C3 C2 124.01(14) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C51 P4 C45 100.65(8) . . ?
C51 P4 C44 100.96(8) . . ?
C45 P4 C44 100.74(7) . . ?
C5 C4 C3 119.08(13) . . ?
C5 C4 C29 120.80(13) . . ?
C3 C4 C29 119.97(13) . . ?
C6 C5 C4 117.71(13) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C1 C6 C5 121.77(14) . . ?
C1 C6 N1 110.19(12) . . ?
C5 C6 N1 128.02(14) . . ?
C8 C7 C12 121.45(15) . . ?
C8 C7 N1 120.51(14) . . ?
C12 C7 N1 118.04(13) . . ?
C9 C8 C7 119.69(15) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.82(15) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.40(16) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.63(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 118.00(14) . . ?
C11 C12 P2 125.58(12) . . ?
C7 C12 P2 116.42(11) . . ?
C14 C13 C18 119.03(15) . . ?
C14 C13 P2 116.55(12) . . ?
C18 C13 P2 124.27(13) . . ?
C15 C14 C13 120.56(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.91(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.10(17) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.16(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.23(17) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 118.34(17) . . ?
C20 C19 P2 124.18(13) . . ?
C24 C19 P2 117.41(15) . . ?
C21 C20 C19 121.09(17) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C2 C25 C28 111.38(14) . . ?
C2 C25 C26 109.90(15) . . ?
C28 C25 C26 108.35(19) . . ?
C2 C25 C27 108.95(16) . . ?
C28 C25 C27 108.20(18) . . ?
C26 C25 C27 110.04(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C29 C31 112.00(13) . . ?
C4 C29 C32 107.48(12) . . ?
C31 C29 C32 108.73(14) . . ?
C4 C29 C30 111.60(12) . . ?
C31 C29 C30 107.99(13) . . ?
C32 C29 C30 108.97(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 123.06(14) . . ?
C34 C33 O2 125.82(13) . . ?
C38 C33 O2 111.12(13) . . ?
C33 C34 C35 114.57(13) . . ?
C33 C34 C57 122.24(14) . . ?
C35 C34 C57 123.18(14) . . ?
C36 C35 C34 124.00(14) . . ?
C36 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
C37 C36 C35 118.77(13) . . ?
C37 C36 C61 120.23(13) . . ?
C35 C36 C61 120.96(13) . . ?
C38 C37 C36 118.24(13) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C37 C38 C33 121.29(13) . . ?
C37 C38 N2 128.07(13) . . ?
C33 C38 N2 110.63(13) . . ?
C40 C39 C44 121.56(14) . . ?
C40 C39 N2 119.35(14) . . ?
C44 C39 N2 119.03(14) . . ?
C39 C40 C41 119.80(15) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.59(15) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C41 120.26(15) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 121.37(15) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C39 117.39(14) . . ?
C43 C44 P4 123.71(12) . . ?
C39 C44 P4 118.90(12) . . ?
C50 C45 C46 118.39(16) . . ?
C50 C45 P4 124.14(13) . . ?
C46 C45 P4 117.40(13) . . ?
C47 C46 C45 120.62(18) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.29(17) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.83(17) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.20(18) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 120.66(16) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C56 C51 C52 118.51(16) . . ?
C56 C51 P4 117.64(13) . . ?
C52 C51 P4 123.66(13) . . ?
C53 C52 C51 120.47(16) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.76(17) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.28(18) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 120.33(19) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.62(18) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C60 C57 C34 109.36(15) . . ?
C60 C57 C58 108.78(16) . . ?
C34 C57 C58 111.90(14) . . ?
C60 C57 C59 109.83(16) . . ?
C34 C57 C59 109.10(13) . . ?
C58 C57 C59 107.84(16) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63A C61 C64A 113.2(2) . . ?
C63B C61 C36 116.7(3) . . ?
C63A C61 C36 111.47(18) . . ?
C64A C61 C36 112.42(17) . . ?
C63B C61 C64B 109.0(4) . . ?
C36 C61 C64B 115.9(3) . . ?
C63A C61 C62A 108.4(2) . . ?
C64A C61 C62A 106.8(3) . . ?
C36 C61 C62A 104.00(17) . . ?
C63B C61 C62B 106.3(5) . . ?
C36 C61 C62B 106.2(2) . . ?
C64B C61 C62B 101.1(4) . . ?
C61 C62A H62A 109.5 . . ?
C61 C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61 C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61 C63A H63A 109.5 . . ?
C61 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C61 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C61 C64A H64A 109.5 . . ?
C61 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C61 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C61 C62B H62D 109.5 . . ?
C61 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61 C63B H63D 109.5 . . ?
C61 C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61 C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C61 C64B H64D 109.5 . . ?
C61 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C61 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 P2 C19 103.72(8) . . ?
C13 P2 C12 101.78(7) . . ?
C19 P2 C12 99.70(8) . . ?
C33 O2 P3 112.48(10) . . ?
C38 N2 C39 120.44(12) . . ?
C38 N2 P3 110.83(10) . . ?
C39 N2 P3 126.14(11) . . ?
Cl1_1 C1_1 Cl2_1 112.13(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
P1 O1 1.6292(13) . ?
P1 N1 1.6815(14) . ?
P1 Cl1 2.1537(8) . ?
O1 C1 1.4047(18) . ?
N1 C6 1.4087(19) . ?
N1 C7 1.432(2) . ?
C1 C6 1.383(2) . ?
C1 C2 1.386(2) . ?
C2 C3 1.404(2) . ?
C2 C25 1.526(2) . ?
P3 O2 1.6317(13) . ?
P3 N2 1.6859(14) . ?
P3 Cl2 2.1545(9) . ?
C3 C4 1.401(2) . ?
C3 H3 0.9500 . ?
P4 C51 1.8346(18) . ?
P4 C45 1.8347(17) . ?
P4 C44 1.8368(17) . ?
C4 C5 1.397(2) . ?
C4 C29 1.531(2) . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.387(2) . ?
C7 C12 1.404(2) . ?
C8 C9 1.386(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 P2 1.8394(16) . ?
C13 C14 1.396(2) . ?
C13 C18 1.396(2) . ?
C13 P2 1.8246(17) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.396(2) . ?
C19 C24 1.397(2) . ?
C19 P2 1.8319(18) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C28 1.532(3) . ?
C25 C26 1.533(3) . ?
C25 C27 1.538(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C31 1.533(2) . ?
C29 C32 1.536(2) . ?
C29 C30 1.538(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.386(2) . ?
C33 C38 1.388(2) . ?
C33 O2 1.3994(18) . ?
C34 C35 1.404(2) . ?
C34 C57 1.532(2) . ?
C35 C36 1.403(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(2) . ?
C36 C61 1.528(2) . ?
C37 C38 1.382(2) . ?
C37 H37 0.9500 . ?
C38 N2 1.4077(19) . ?
C39 C40 1.389(2) . ?
C39 C44 1.404(2) . ?
C39 N2 1.4399(19) . ?
C40 C41 1.392(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(2) . ?
C43 H43 0.9500 . ?
C45 C50 1.390(2) . ?
C45 C46 1.400(2) . ?
C46 C47 1.393(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.397(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.396(2) . ?
C51 C52 1.397(2) . ?
C52 C53 1.384(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C60 1.531(3) . ?
C57 C58 1.533(3) . ?
C57 C59 1.540(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63B 1.463(5) . ?
C61 C63A 1.485(3) . ?
C61 C64A 1.500(3) . ?
C61 C64B 1.574(6) . ?
C61 C62A 1.586(4) . ?
C61 C62B 1.641(6) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cl1_1 C1_1 1.737(3) . ?
Cl2_1 C1_1 1.749(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 P1 O1 C1 17.10(10) . . . . ?
Cl1 P1 O1 C1 -84.63(10) . . . . ?
O1 P1 N1 C6 -16.70(11) . . . . ?
Cl1 P1 N1 C6 81.79(10) . . . . ?
O1 P1 N1 C7 172.90(12) . . . . ?
Cl1 P1 N1 C7 -88.60(12) . . . . ?
P1 O1 C1 C6 -13.19(15) . . . . ?
P1 O1 C1 C2 167.70(13) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
O1 C1 C2 C3 178.81(13) . . . . ?
C6 C1 C2 C25 179.91(15) . . . . ?
O1 C1 C2 C25 -1.1(2) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C25 C2 C3 C4 179.16(15) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C2 C3 C4 C29 176.44(13) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C29 C4 C5 C6 -175.63(12) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
O1 C1 C6 C5 -178.18(12) . . . . ?
C2 C1 C6 N1 179.74(13) . . . . ?
O1 C1 C6 N1 0.60(17) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C4 C5 C6 N1 -179.30(13) . . . . ?
C7 N1 C6 C1 -177.46(13) . . . . ?
P1 N1 C6 C1 11.74(15) . . . . ?
C7 N1 C6 C5 1.2(2) . . . . ?
P1 N1 C6 C5 -169.57(12) . . . . ?
C6 N1 C7 C8 -99.13(17) . . . . ?
P1 N1 C7 C8 70.22(18) . . . . ?
C6 N1 C7 C12 80.65(18) . . . . ?
P1 N1 C7 C12 -110.00(15) . . . . ?
C12 C7 C8 C9 -0.3(2) . . . . ?
N1 C7 C8 C9 179.46(14) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C10 C11 C12 C7 -1.2(2) . . . . ?
C10 C11 C12 P2 179.57(12) . . . . ?
C8 C7 C12 C11 1.2(2) . . . . ?
N1 C7 C12 C11 -178.62(13) . . . . ?
C8 C7 C12 P2 -179.52(12) . . . . ?
N1 C7 C12 P2 0.70(18) . . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
P2 C13 C14 C15 176.43(14) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
P2 C13 C18 C17 -175.63(14) . . . . ?
C24 C19 C20 C21 -0.5(3) . . . . ?
P2 C19 C20 C21 -177.38(13) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C19 -0.2(4) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
P2 C19 C24 C23 177.46(19) . . . . ?
C1 C2 C25 C28 -179.69(18) . . . . ?
C3 C2 C25 C28 0.4(3) . . . . ?
C1 C2 C25 C26 -59.6(2) . . . . ?
C3 C2 C25 C26 120.51(18) . . . . ?
C1 C2 C25 C27 61.0(2) . . . . ?
C3 C2 C25 C27 -118.85(18) . . . . ?
C5 C4 C29 C31 -23.69(18) . . . . ?
C3 C4 C29 C31 160.86(14) . . . . ?
C5 C4 C29 C32 95.67(16) . . . . ?
C3 C4 C29 C32 -79.78(17) . . . . ?
C5 C4 C29 C30 -144.90(14) . . . . ?
C3 C4 C29 C30 39.65(18) . . . . ?
C38 C33 C34 C35 -2.6(2) . . . . ?
O2 C33 C34 C35 176.84(14) . . . . ?
C38 C33 C34 C57 176.48(15) . . . . ?
O2 C33 C34 C57 -4.1(3) . . . . ?
C33 C34 C35 C36 0.8(2) . . . . ?
C57 C34 C35 C36 -178.25(15) . . . . ?
C34 C35 C36 C37 1.2(2) . . . . ?
C34 C35 C36 C61 178.85(15) . . . . ?
C35 C36 C37 C38 -1.6(2) . . . . ?
C61 C36 C37 C38 -179.22(14) . . . . ?
C36 C37 C38 C33 -0.1(2) . . . . ?
C36 C37 C38 N2 -178.78(14) . . . . ?
C34 C33 C38 C37 2.3(2) . . . . ?
O2 C33 C38 C37 -177.18(13) . . . . ?
C34 C33 C38 N2 -178.76(14) . . . . ?
O2 C33 C38 N2 1.72(18) . . . . ?
C44 C39 C40 C41 -0.6(2) . . . . ?
N2 C39 C40 C41 176.43(15) . . . . ?
C39 C40 C41 C42 -1.1(3) . . . . ?
C40 C41 C42 C43 1.8(3) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C43 C44 C39 -0.9(3) . . . . ?
C42 C43 C44 P4 178.89(14) . . . . ?
C40 C39 C44 C43 1.6(2) . . . . ?
N2 C39 C44 C43 -175.45(14) . . . . ?
C40 C39 C44 P4 -178.22(12) . . . . ?
N2 C39 C44 P4 4.8(2) . . . . ?
C51 P4 C44 C43 -89.10(16) . . . . ?
C45 P4 C44 C43 14.09(16) . . . . ?
C51 P4 C44 C39 90.66(14) . . . . ?
C45 P4 C44 C39 -166.14(13) . . . . ?
C51 P4 C45 C50 3.97(16) . . . . ?
C44 P4 C45 C50 -99.48(15) . . . . ?
C51 P4 C45 C46 -172.87(13) . . . . ?
C44 P4 C45 C46 83.69(14) . . . . ?
C50 C45 C46 C47 -0.1(3) . . . . ?
P4 C45 C46 C47 176.93(14) . . . . ?
C45 C46 C47 C48 -0.3(3) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C47 C48 C49 C50 -0.2(3) . . . . ?
C46 C45 C50 C49 0.4(3) . . . . ?
P4 C45 C50 C49 -176.44(14) . . . . ?
C48 C49 C50 C45 -0.2(3) . . . . ?
C45 P4 C51 C56 92.38(14) . . . . ?
C44 P4 C51 C56 -164.35(14) . . . . ?
C45 P4 C51 C52 -82.60(15) . . . . ?
C44 P4 C51 C52 20.67(15) . . . . ?
C56 C51 C52 C53 -1.9(2) . . . . ?
P4 C51 C52 C53 173.01(13) . . . . ?
C51 C52 C53 C54 0.8(3) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C53 C54 C55 C56 -0.7(3) . . . . ?
C54 C55 C56 C51 -0.4(3) . . . . ?
C52 C51 C56 C55 1.7(3) . . . . ?
P4 C51 C56 C55 -173.51(16) . . . . ?
C33 C34 C57 C60 61.9(2) . . . . ?
C35 C34 C57 C60 -119.06(18) . . . . ?
C33 C34 C57 C58 -177.46(16) . . . . ?
C35 C34 C57 C58 1.5(2) . . . . ?
C33 C34 C57 C59 -58.2(2) . . . . ?
C35 C34 C57 C59 120.80(18) . . . . ?
C37 C36 C61 C63B 60.6(4) . . . . ?
C35 C36 C61 C63B -117.0(4) . . . . ?
C37 C36 C61 C63A -142.0(2) . . . . ?
C35 C36 C61 C63A 40.4(3) . . . . ?
C37 C36 C61 C64A -13.7(3) . . . . ?
C35 C36 C61 C64A 168.7(2) . . . . ?
C37 C36 C61 C64B -169.0(4) . . . . ?
C35 C36 C61 C64B 13.4(5) . . . . ?
C37 C36 C61 C62A 101.4(2) . . . . ?
C35 C36 C61 C62A -76.2(2) . . . . ?
C37 C36 C61 C62B -57.6(4) . . . . ?
C35 C36 C61 C62B 124.8(4) . . . . ?
C14 C13 P2 C19 -172.71(13) . . . . ?
C18 C13 P2 C19 2.72(16) . . . . ?
C14 C13 P2 C12 84.11(14) . . . . ?
C18 C13 P2 C12 -100.47(15) . . . . ?
C20 C19 P2 C13 -79.41(15) . . . . ?
C24 C19 P2 C13 103.72(15) . . . . ?
C20 C19 P2 C12 25.36(15) . . . . ?
C24 C19 P2 C12 -151.51(15) . . . . ?
C11 C12 P2 C13 1.91(15) . . . . ?
C7 C12 P2 C13 -177.36(11) . . . . ?
C11 C12 P2 C19 -104.43(14) . . . . ?
C7 C12 P2 C19 76.30(12) . . . . ?
C34 C33 O2 P3 167.55(13) . . . . ?
C38 C33 O2 P3 -12.95(16) . . . . ?
N2 P3 O2 C33 15.90(12) . . . . ?
Cl2 P3 O2 C33 -87.61(11) . . . . ?
C37 C38 N2 C39 -8.7(2) . . . . ?
C33 C38 N2 C39 172.55(13) . . . . ?
C37 C38 N2 P3 -171.51(13) . . . . ?
C33 C38 N2 P3 9.69(16) . . . . ?
C40 C39 N2 C38 -90.71(18) . . . . ?
C44 C39 N2 C38 86.37(18) . . . . ?
C40 C39 N2 P3 69.34(19) . . . . ?
C44 C39 N2 P3 -113.58(15) . . . . ?
O2 P3 N2 C38 -14.71(11) . . . . ?
Cl2 P3 N2 C38 84.35(11) . . . . ?
O2 P3 N2 C39 -176.37(13) . . . . ?
Cl2 P3 N2 C39 -77.30(13) . . . . ?
