#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:20:10 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302633 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719060.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_7719060
loop_
_publ_author_name
'Němec, Vlastimil'
'Samsonov, Maksim A.'
'Růžičková, Zdeňka'
'Vrána, Jan'
'Růžička, Aleš'
_publ_section_title
;
 The investigation of the steric hindrance of anilines by means of
 reactions with PCl₃ and BCl₃.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11845
_journal_page_last               11856
_journal_paper_doi               10.1039/d5dt01182e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C51 H56 Cl2 N P), C7 H8'
_chemical_formula_sum            'C109 H120 Cl4 N2 P2'
_chemical_formula_weight         1661.80
_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   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.129(2)
_cell_angle_beta                 96.066(2)
_cell_angle_gamma                110.9700(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8269(4)
_cell_length_b                   14.3972(5)
_cell_length_c                   27.9842(10)
_cell_measurement_reflns_used    183220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     4725.1(3)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            183215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.449
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         21788
_refine_ls_number_restraints     1044
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+6.4273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17857
_reflns_number_total             21788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01182e3.cif
_cod_data_source_block           mo_jvr220502P1
_cod_depositor_comments
'Adding full bibliography for 7719051--7719060.cif.'
_cod_database_code               7719060
_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   0.887
_shelx_estimated_absorpt_t_max   0.957
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.836
;
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 -0.23743(5) 0.18493(4) 0.11151(2) 0.02405(13) Uani 1 1 d . . . . .
H1 H -0.062(2) 0.287(2) 0.1292(10) 0.023(7) Uiso 1 1 d . . . . .
Cl1 Cl -0.20148(7) 0.14792(5) 0.04374(2) 0.04290(17) Uani 1 1 d . . . . .
N1 N -0.12050(17) 0.28234(13) 0.13557(7) 0.0180(4) Uani 1 1 d . . . . .
C1 C -0.12490(16) 0.36635(15) 0.16819(7) 0.0152(4) Uani 1 1 d . . . . .
P2 P 0.58054(5) 0.66405(4) 0.38573(2) 0.02482(13) Uani 1 1 d . U . . .
H2 H 0.699(3) 0.791(2) 0.3638(11) 0.037(9) Uiso 1 1 d . . . . .
Cl2 Cl -0.21952(9) 0.06042(5) 0.13867(3) 0.0582(3) Uani 1 1 d . . . . .
N2 N 0.64236(16) 0.77588(13) 0.37099(7) 0.0169(3) Uani 1 1 d . . . . .
C2 C -0.12280(16) 0.45511(15) 0.15096(7) 0.0145(4) Uani 1 1 d . . . . .
C3 C -0.13649(16) 0.52965(15) 0.18366(7) 0.0158(4) Uani 1 1 d . . . . .
H3 H -0.137142 0.589292 0.172646 0.019 Uiso 1 1 calc R U . . .
Cl3 Cl 0.55439(7) 0.56125(5) 0.32108(3) 0.04488(18) Uani 1 1 d . . . . .
C4 C -0.14926(16) 0.52002(15) 0.23193(7) 0.0164(4) Uani 1 1 d . . . . .
Cl4 Cl 0.71695(7) 0.63855(6) 0.41922(3) 0.04951(19) Uani 1 1 d . U . . .
C5 C -0.14134(17) 0.43554(16) 0.24859(7) 0.0175(4) Uani 1 1 d . . . . .
H5 H -0.145242 0.429913 0.281874 0.021 Uiso 1 1 calc R U . . .
C6 C -0.12776(16) 0.35881(15) 0.21742(7) 0.0158(4) Uani 1 1 d . . . . .
C7 C -0.09656(16) 0.47172(15) 0.09894(7) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.00981(17) 0.44589(15) 0.09368(7) 0.0149(4) Uani 1 1 d . . . . .
C9 C 0.10083(18) 0.48656(16) 0.13216(7) 0.0183(4) Uani 1 1 d . . . . .
H9 H 0.094275 0.526848 0.160385 0.022 Uiso 1 1 calc R U . . .
C11 C 0.21404(18) 0.41035(17) 0.09001(8) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.20048(18) 0.46981(16) 0.13036(8) 0.0203(4) Uani 1 1 d . . . . .
H10 H 0.260683 0.499427 0.157142 0.024 Uiso 1 1 calc R U . . .
C12 C 0.12273(19) 0.36877(17) 0.05200(8) 0.0215(4) Uani 1 1 d . . . . .
H12 H 0.128749 0.327380 0.024056 0.026 Uiso 1 1 calc R U . . .
C13 C 0.02299(18) 0.38587(16) 0.05360(7) 0.0181(4) Uani 1 1 d . . . . .
H13 H -0.037261 0.356039 0.026849 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3226(2) 0.3893(2) 0.08678(9) 0.0296(5) Uani 1 1 d . . . . .
C17 C 0.3672(2) 0.4194(3) 0.04006(11) 0.0443(7) Uani 1 1 d . . . . .
H17A H 0.310241 0.379463 0.011636 0.067 Uiso 1 1 calc R U . . .
H17B H 0.436884 0.406564 0.038142 0.067 Uiso 1 1 calc R U . . .
H17C H 0.383142 0.491340 0.040516 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2950(3) 0.2765(2) 0.08576(13) 0.0456(7) Uani 1 1 d . . . . .
H16A H 0.238973 0.237719 0.056852 0.068 Uiso 1 1 calc R U . . .
H16B H 0.264182 0.257166 0.115221 0.068 Uiso 1 1 calc R U . . .
H16C H 0.364024 0.262413 0.084561 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4153(2) 0.4481(3) 0.13038(12) 0.0473(8) Uani 1 1 d . . . . .
H15A H 0.482923 0.432826 0.126841 0.071 Uiso 1 1 calc R U . . .
H15B H 0.388501 0.428464 0.160528 0.071 Uiso 1 1 calc R U . . .
H15C H 0.433761 0.520649 0.131727 0.071 Uiso 1 1 calc R U . . .
C18 C -0.06909(17) 0.58326(15) 0.09254(7) 0.0157(4) Uani 1 1 d . . . . .
C19 C 0.03769(18) 0.64814(16) 0.08791(8) 0.0201(4) Uani 1 1 d . . . . .
H19 H 0.097324 0.623619 0.088188 0.024 Uiso 1 1 calc R U . . .
C20 C 0.06042(19) 0.74815(16) 0.08285(8) 0.0223(4) Uani 1 1 d . . . . .
H20 H 0.134680 0.789488 0.079168 0.027 Uiso 1 1 calc R U . . .
C21 C -0.02224(19) 0.78909(16) 0.08305(7) 0.0207(4) Uani 1 1 d . . . . .
C22 C -0.1312(2) 0.72308(17) 0.08610(8) 0.0223(4) Uani 1 1 d . . . . .
H22 H -0.190792 0.747730 0.085619 0.027 Uiso 1 1 calc R U . . .
C23 C -0.15472(18) 0.62249(16) 0.08980(8) 0.0197(4) Uani 1 1 d . . . . .
H23 H -0.230342 0.579373 0.090485 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0036(2) 0.90096(17) 0.08126(9) 0.0277(5) Uani 1 1 d . . . . .
C28 C -0.19982(17) 0.40734(15) 0.05968(7) 0.0160(4) Uani 1 1 d . . . . .
C29 C -0.19323(18) 0.41001(16) 0.01043(8) 0.0204(4) Uani 1 1 d . . . . .
H29 H -0.126349 0.454663 0.001486 0.024 Uiso 1 1 calc R U . . .
C31 C -0.38311(19) 0.28354(17) -0.01455(9) 0.0248(5) Uani 1 1 d . . . . .
C30 C -0.28241(19) 0.34875(18) -0.02576(8) 0.0249(5) Uani 1 1 d . . . . .
H30 H -0.274608 0.351347 -0.059001 0.030 Uiso 1 1 calc R U . . .
C32 C -0.39330(19) 0.28854(17) 0.03455(9) 0.0250(5) Uani 1 1 d . . . . .
H32 H -0.463038 0.249413 0.043518 0.030 Uiso 1 1 calc R U . . .
C33 C -0.30338(18) 0.34978(16) 0.07098(8) 0.0197(4) Uani 1 1 d . . . . .
H33 H -0.313428 0.352012 0.104191 0.024 Uiso 1 1 calc R U . . .
C34 C -0.4781(2) 0.2079(2) -0.05406(10) 0.0350(6) Uani 1 1 d . . . . .
C38 C -0.1660(2) 0.60210(18) 0.26563(8) 0.0261(5) Uani 1 1 d . . . . .
H38A H -0.208662 0.633757 0.246857 0.039 Uiso 1 1 calc R U . . .
H38B H -0.092127 0.653122 0.281054 0.039 Uiso 1 1 calc R U . . .
H38C H -0.208089 0.572699 0.290867 0.039 Uiso 1 1 calc R U . . .
C39 C -0.10427(18) 0.27235(16) 0.23716(8) 0.0186(4) Uani 1 1 d . . . . .
H39 H -0.148958 0.209308 0.213107 0.022 Uiso 1 1 calc R U . . .
C40 C 0.01992(19) 0.28807(18) 0.23826(8) 0.0226(4) Uani 1 1 d . . . . .
C41 C 0.0496(2) 0.2050(2) 0.22598(10) 0.0348(6) Uani 1 1 d . . . . .
H41 H -0.007782 0.139333 0.217121 0.042 Uiso 1 1 calc R U . . .
C42 C 0.1618(3) 0.2175(3) 0.22660(12) 0.0471(7) Uani 1 1 d . . . . .
H42 H 0.180827 0.160331 0.217926 0.057 Uiso 1 1 calc R U . . .
C43 C 0.2459(2) 0.3116(3) 0.23961(11) 0.0459(7) Uani 1 1 d . . . . .
H43 H 0.322839 0.319551 0.240055 0.055 Uiso 1 1 calc R U . . .
C44 C 0.2183(2) 0.3946(2) 0.25203(11) 0.0415(7) Uani 1 1 d . . . . .
H44 H 0.276477 0.459778 0.261305 0.050 Uiso 1 1 calc R U . . .
C45 C 0.1061(2) 0.3833(2) 0.25106(9) 0.0297(5) Uani 1 1 d . . . . .
H45 H 0.087830 0.441060 0.259200 0.036 Uiso 1 1 calc R U . . .
C46 C -0.14485(19) 0.25553(16) 0.28579(8) 0.0210(4) Uani 1 1 d . . . . .
C47 C -0.0758(2) 0.29864(19) 0.33028(9) 0.0295(5) Uani 1 1 d . . . . .
H47 H 0.001808 0.338571 0.331389 0.035 Uiso 1 1 calc R U . . .
C48 C -0.1188(3) 0.2842(2) 0.37358(9) 0.0372(6) Uani 1 1 d . . . . .
H48 H -0.070339 0.314705 0.403977 0.045 Uiso 1 1 calc R U . . .
C49 C -0.2304(3) 0.2264(2) 0.37273(10) 0.0380(6) Uani 1 1 d . . . . .
H49 H -0.259854 0.217486 0.402322 0.046 Uiso 1 1 calc R U . . .
C50 C -0.2996(2) 0.1813(2) 0.32832(11) 0.0421(7) Uani 1 1 d . . . . .
H50 H -0.376851 0.140255 0.327348 0.051 Uiso 1 1 calc R U . . .
C51 C -0.2572(2) 0.1957(2) 0.28535(10) 0.0324(6) Uani 1 1 d . . . . .
H51 H -0.305609 0.164086 0.255047 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5060(3) 0.2406(3) 0.22620(14) 0.0541(8) Uani 1 1 d D . . . .
C53 C 0.5265(3) 0.2207(3) 0.17978(14) 0.0589(9) Uani 1 1 d . . . . .
H53 H 0.572859 0.273402 0.165149 0.071 Uiso 1 1 calc R U . . .
C54 C 0.4774(4) 0.1204(3) 0.15401(16) 0.0726(11) Uani 1 1 d . . . . .
H54 H 0.492889 0.105843 0.122082 0.087 Uiso 1 1 calc R U . . .
C55 C 0.4090(4) 0.0448(3) 0.17368(17) 0.0710(11) Uani 1 1 d . . . . .
H55 H 0.376188 -0.022402 0.156078 0.085 Uiso 1 1 calc R U . . .
C56 C 0.3883(4) 0.0685(3) 0.22050(16) 0.0670(10) Uani 1 1 d . . . . .
H56 H 0.338925 0.016649 0.234624 0.080 Uiso 1 1 calc R U . . .
C57 C 0.4367(3) 0.1640(3) 0.24671(14) 0.0525(8) Uani 1 1 d . . . . .
H57 H 0.422686 0.177754 0.278987 0.063 Uiso 1 1 calc R U . . .
C101 C 0.59294(17) 0.85118(15) 0.37554(7) 0.0150(4) Uani 1 1 d . . . . .
C102 C 0.63691(16) 0.93443(15) 0.41441(7) 0.0138(4) Uani 1 1 d . . . . .
C103 C 0.58465(17) 1.00418(15) 0.41674(7) 0.0164(4) Uani 1 1 d . . . . .
H103 H 0.613104 1.060571 0.442602 0.020 Uiso 1 1 calc R U . . .
C104 C 0.49243(17) 0.99477(16) 0.38275(8) 0.0187(4) Uani 1 1 d . . . . .
C105 C 0.45439(17) 0.91455(16) 0.34395(8) 0.0192(4) Uani 1 1 d . . . . .
H105 H 0.392808 0.908258 0.320018 0.023 Uiso 1 1 calc R U . . .
C106 C 0.50393(17) 0.84325(16) 0.33917(7) 0.0172(4) Uani 1 1 d . . . . .
C107 C 0.74662(16) 0.95322(15) 0.45037(7) 0.0145(4) Uani 1 1 d . . . . .
C108 C 0.83634(16) 0.95020(14) 0.41780(7) 0.0141(4) Uani 1 1 d . . . . .
C109 C 0.84764(17) 1.00483(15) 0.37932(7) 0.0166(4) Uani 1 1 d . . . . .
H109 H 0.802016 1.043446 0.374758 0.020 Uiso 1 1 calc R U . . .
C110 C 0.92352(18) 1.00402(16) 0.34780(7) 0.0181(4) Uani 1 1 d . . . . .
H110 H 0.928893 1.042231 0.322180 0.022 Uiso 1 1 calc R U . . .
C111 C 0.99260(17) 0.94825(16) 0.35273(8) 0.0180(4) Uani 1 1 d . . . . .
C112 C 0.98129(17) 0.89398(16) 0.39087(8) 0.0190(4) Uani 1 1 d . . . . .
H112 H 1.026628 0.855063 0.395267 0.023 Uiso 1 1 calc R U . . .
C113 C 0.90517(17) 0.89497(15) 0.42296(8) 0.0175(4) Uani 1 1 d . . . . .
H113 H 0.900317 0.857271 0.448759 0.021 Uiso 1 1 calc R U . . .
C114 C 1.07478(18) 0.94834(17) 0.31692(8) 0.0210(4) Uani 1 1 d . . . . .
C115 C 1.1599(2) 1.05671(19) 0.32091(9) 0.0292(5) Uani 1 1 d . . . . .
H11A H 1.213386 1.057753 0.298213 0.044 Uiso 1 1 calc R U . . .
H11B H 1.201356 1.081255 0.354329 0.044 Uiso 1 1 calc R U . . .
H11C H 1.119531 1.100378 0.312724 0.044 Uiso 1 1 calc R U . . .
C116 C 1.0103(2) 0.9112(2) 0.26457(9) 0.0322(6) Uani 1 1 d . . . . .
H11D H 1.063496 0.909947 0.242029 0.048 Uiso 1 1 calc R U . . .
H11E H 0.972891 0.956994 0.256206 0.048 Uiso 1 1 calc R U . . .
H11F H 0.953408 0.843052 0.262004 0.048 Uiso 1 1 calc R U . . .
C117 C 1.1397(2) 0.8806(2) 0.32758(9) 0.0287(5) Uani 1 1 d . . . . .
H11G H 1.086291 0.810656 0.324211 0.043 Uiso 1 1 calc R U . . .
H11H H 1.181786 0.903368 0.360926 0.043 Uiso 1 1 calc R U . . .
H11I H 1.192723 0.884177 0.304438 0.043 Uiso 1 1 calc R U . . .
C118 C 0.72604(17) 0.87634(15) 0.48539(7) 0.0159(4) Uani 1 1 d . . . . .
C119 C 0.61975(18) 0.80534(16) 0.48710(7) 0.0185(4) Uani 1 1 d . . . . .
H119 H 0.555872 0.803059 0.465724 0.022 Uiso 1 1 calc R U . . .
C120 C 0.60523(19) 0.73759(17) 0.51954(8) 0.0218(4) Uani 1 1 d . . . . .
H120 H 0.531500 0.689929 0.519703 0.026 Uiso 1 1 calc R U . . .
C121 C 0.69564(19) 0.73768(16) 0.55173(7) 0.0205(4) Uani 1 1 d . . . . .
C122 C 0.80094(19) 0.81241(17) 0.55172(7) 0.0212(4) Uani 1 1 d . . . . .
H122 H 0.864191 0.816691 0.574136 0.025 Uiso 1 1 calc R U . . .
C123 C 0.81552(18) 0.88067(16) 0.51976(7) 0.0190(4) Uani 1 1 d . . . . .
H123 H 0.888172 0.931602 0.521307 0.023 Uiso 1 1 calc R U . . .
C124 C 0.6776(2) 0.65956(17) 0.58592(8) 0.0271(5) Uani 1 1 d . . . . .
C125 C 0.6181(3) 0.55311(19) 0.55579(11) 0.0432(7) Uani 1 1 d . . . . .
H12A H 0.542998 0.545607 0.539885 0.065 Uiso 1 1 calc R U . . .
H12B H 0.610184 0.503052 0.577305 0.065 Uiso 1 1 calc R U . . .
H12C H 0.663013 0.542603 0.530926 0.065 Uiso 1 1 calc R U . . .
C126 C 0.7896(2) 0.6650(2) 0.61390(10) 0.0357(6) Uani 1 1 d . . . . .
H12D H 0.837687 0.653698 0.590664 0.054 Uiso 1 1 calc R U . . .
H12E H 0.774448 0.613047 0.634590 0.054 Uiso 1 1 calc R U . . .
H12F H 0.828276 0.731848 0.634334 0.054 Uiso 1 1 calc R U . . .
C127 C 0.6054(3) 0.6788(2) 0.62315(10) 0.0390(6) Uani 1 1 d . . . . .
H12G H 0.531965 0.672816 0.606052 0.058 Uiso 1 1 calc R U . . .
H12H H 0.644108 0.746958 0.642294 0.058 Uiso 1 1 calc R U . . .
H12I H 0.593929 0.629059 0.644980 0.058 Uiso 1 1 calc R U . . .
C128 C 0.78710(17) 1.05841(15) 0.48352(7) 0.0165(4) Uani 1 1 d . . . . .
C129 C 0.7243(2) 1.07463(17) 0.51925(8) 0.0236(5) Uani 1 1 d . . . . .
H129 H 0.660803 1.019575 0.524382 0.028 Uiso 1 1 calc R U . . .
C130 C 0.7520(2) 1.16881(19) 0.54738(8) 0.0306(5) Uani 1 1 d . . . . .
H130 H 0.706425 1.177157 0.570924 0.037 Uiso 1 1 calc R U . . .
C131 C 0.8453(2) 1.25158(18) 0.54193(8) 0.0319(6) Uani 1 1 d . . . . .
C132 C 0.9113(2) 1.23389(17) 0.50843(9) 0.0302(5) Uani 1 1 d . . . . .
H132 H 0.978032 1.287809 0.505116 0.036 Uiso 1 1 calc R U . . .
C133 C 0.88312(19) 1.13975(16) 0.47953(8) 0.0223(4) Uani 1 1 d . . . . .
H133 H 0.930178 1.130996 0.456753 0.027 Uiso 1 1 calc R U . . .
C134 C 0.8747(3) 1.3577(2) 0.57109(11) 0.0520(8) Uani 1 1 d . . . . .
C138 C 0.4402(2) 1.07328(18) 0.38702(9) 0.0259(5) Uani 1 1 d . . . . .
H13A H 0.416023 1.083546 0.354348 0.039 Uiso 1 1 calc R U . . .
H13B H 0.496023 1.137030 0.405728 0.039 Uiso 1 1 calc R U . . .
H13C H 0.374549 1.050361 0.403763 0.039 Uiso 1 1 calc R U . . .
C139 C 0.47050(17) 0.76290(17) 0.29314(8) 0.0198(4) Uani 1 1 d . . . . .
H139 H 0.462967 0.697527 0.304016 0.024 Uiso 1 1 calc R U . . .
C140 C 0.35627(18) 0.74761(17) 0.26418(8) 0.0215(4) Uani 1 1 d . . . . .
C141 C 0.3457(2) 0.8011(2) 0.22721(9) 0.0296(5) Uani 1 1 d . . . . .
H141 H 0.411683 0.847552 0.218471 0.036 Uiso 1 1 calc R U . . .
C142 C 0.2400(2) 0.7877(2) 0.20284(9) 0.0326(5) Uani 1 1 d . . . . .
H142 H 0.234063 0.825355 0.177819 0.039 Uiso 1 1 calc R U . . .
C143 C 0.1435(2) 0.71996(19) 0.21479(9) 0.0301(5) Uani 1 1 d . . . . .
H143 H 0.071137 0.711128 0.198225 0.036 Uiso 1 1 calc R U . . .
C144 C 0.1526(2) 0.66515(19) 0.25090(9) 0.0295(5) Uani 1 1 d . . . . .
H144 H 0.086341 0.618260 0.259215 0.035 Uiso 1 1 calc R U . . .
C145 C 0.25826(19) 0.67818(17) 0.27518(9) 0.0252(5) Uani 1 1 d . . . . .
H145 H 0.263710 0.639155 0.299637 0.030 Uiso 1 1 calc R U . . .
C146 C 0.56205(19) 0.78510(19) 0.26098(8) 0.0246(5) Uani 1 1 d . . . . .
C147 C 0.5662(2) 0.7054(2) 0.22827(9) 0.0345(6) Uani 1 1 d . . . . .
H147 H 0.514325 0.638521 0.227493 0.041 Uiso 1 1 calc R U . . .
C148 C 0.6452(3) 0.7228(3) 0.19698(10) 0.0492(8) Uani 1 1 d . . . . .
H148 H 0.647466 0.668091 0.174895 0.059 Uiso 1 1 calc R U . . .
C149 C 0.7203(2) 0.8191(3) 0.19786(10) 0.0547(9) Uani 1 1 d . . . . .
H149 H 0.774602 0.830805 0.176447 0.066 Uiso 1 1 calc R U . . .
C150 C 0.7173(2) 0.8989(3) 0.22962(10) 0.0489(8) Uani 1 1 d . . . . .
H150 H 0.769246 0.965490 0.229912 0.059 Uiso 1 1 calc R U . . .
C151 C 0.6383(2) 0.8821(2) 0.26131(9) 0.0330(6) Uani 1 1 d . . . . .
H151 H 0.636571 0.937297 0.283226 0.040 Uiso 1 1 calc R U . . .
C35 C -0.4969(4) 0.1005(3) -0.04510(18) 0.0637(15) Uani 0.766(5) 1 d . . P A 1
H35A H -0.425469 0.089943 -0.044135 0.096 Uiso 0.766(5) 1 calc R U P A 1
H35B H -0.524155 0.091582 -0.013909 0.096 Uiso 0.766(5) 1 calc R U P A 1
H35C H -0.553271 0.051452 -0.071538 0.096 Uiso 0.766(5) 1 calc R U P A 1
C36 C -0.4446(3) 0.2109(3) -0.10664(13) 0.0461(11) Uani 0.766(5) 1 d . . P A 1
H36A H -0.375085 0.197391 -0.107143 0.069 Uiso 0.766(5) 1 calc R U P A 1
H36B H -0.505818 0.159440 -0.130475 0.069 Uiso 0.766(5) 1 calc R U P A 1
H36C H -0.432230 0.277783 -0.114968 0.069 Uiso 0.766(5) 1 calc R U P A 1
C37 C -0.5837(3) 0.2289(4) -0.05593(16) 0.0525(13) Uani 0.766(5) 1 d . . P A 1
H37A H -0.567843 0.298055 -0.061694 0.079 Uiso 0.766(5) 1 calc R U P A 1
H37B H -0.640946 0.181191 -0.082483 0.079 Uiso 0.766(5) 1 calc R U P A 1
H37C H -0.611830 0.221322 -0.024854 0.079 Uiso 0.766(5) 1 calc R U P A 1
C135 C 0.8626(13) 1.4279(10) 0.5318(5) 0.059(2) Uani 0.569(11) 1 d . . P B 1
H35N H 0.906731 1.421053 0.506029 0.089 Uiso 0.569(11) 1 calc R U P B 1
H35P H 0.782844 1.406723 0.517524 0.089 Uiso 0.569(11) 1 calc R U P B 1
H35R H 0.890957 1.498579 0.548141 0.089 Uiso 0.569(11) 1 calc R U P B 1
C136 C 1.0088(8) 1.4035(6) 0.5925(4) 0.080(3) Uani 0.569(11) 1 d . . P B 1
H36D H 1.051365 1.398278 0.565837 0.120 Uiso 0.569(11) 1 calc R U P B 1
H36E H 1.031906 1.474548 0.607394 0.120 Uiso 0.569(11) 1 calc R U P B 1
H36F H 1.024205 1.365223 0.617087 0.120 Uiso 0.569(11) 1 calc R U P B 1
C137 C 0.8130(10) 1.3648(5) 0.6089(3) 0.069(3) Uani 0.569(11) 1 d . . P B 1
H37N H 0.838490 1.435443 0.624981 0.103 Uiso 0.569(11) 1 calc R U P B 1
H37P H 0.732291 1.340232 0.595482 0.103 Uiso 0.569(11) 1 calc R U P B 1
H37R H 0.825015 1.323700 0.632751 0.103 Uiso 0.569(11) 1 calc R U P B 1
C25 C 0.0201(5) 0.9562(3) 0.13448(18) 0.0392(6) Uani 0.666(7) 1 d . . P C 1
H25A H 0.039115 1.028503 0.134668 0.059 Uiso 0.666(7) 1 calc R U P C 1
H25B H 0.081555 0.946363 0.154454 0.059 Uiso 0.666(7) 1 calc R U P C 1
H25C H -0.050044 0.928482 0.147882 0.059 Uiso 0.666(7) 1 calc R U P C 1
C26 C 0.1273(5) 0.9578(4) 0.0739(2) 0.0392(6) Uani 0.666(7) 1 d . . P C 1
H26A H 0.140876 0.926010 0.043449 0.059 Uiso 0.666(7) 1 calc R U P C 1
H26B H 0.179591 0.954872 0.101365 0.059 Uiso 0.666(7) 1 calc R U P C 1
H26C H 0.139457 1.028518 0.072420 0.059 Uiso 0.666(7) 1 calc R U P C 1
C27 C -0.0849(5) 0.9187(4) 0.0495(2) 0.0392(6) Uani 0.666(7) 1 d . . P C 1
H27A H -0.099391 0.877874 0.017013 0.059 Uiso 0.666(7) 1 calc R U P C 1
H27B H -0.059256 0.990377 0.046811 0.059 Uiso 0.666(7) 1 calc R U P C 1
H27C H -0.154707 0.899582 0.063697 0.059 Uiso 0.666(7) 1 calc R U P C 1
C58 C 0.5596(3) 0.3436(3) 0.2549(2) 0.0866(15) Uani 1 1 d D . . . .
H58A H 0.580464 0.392575 0.232776 0.130 Uiso 1 1 calc R U . . .
H58B H 0.627622 0.349089 0.276518 0.130 Uiso 1 1 calc R U . . .
H58C H 0.506319 0.357708 0.274537 0.130 Uiso 1 1 calc R U . . .
C35A C -0.5808(10) 0.1391(10) -0.0254(5) 0.043(3) Uani 0.234(5) 1 d . U P A 2
H35D H -0.612254 0.183478 -0.007848 0.065 Uiso 0.234(5) 1 calc R U P A 2
H35E H -0.640802 0.087181 -0.049517 0.065 Uiso 0.234(5) 1 calc R U P A 2
H35F H -0.548941 0.106802 -0.002193 0.065 Uiso 0.234(5) 1 calc R U P A 2
C36A C -0.4378(11) 0.1414(10) -0.0779(5) 0.048(3) Uani 0.234(5) 1 d . U P A 2
H36G H -0.404594 0.111389 -0.053884 0.071 Uiso 0.234(5) 1 calc R U P A 2
H36H H -0.500122 0.087900 -0.100302 0.071 Uiso 0.234(5) 1 calc R U P A 2
H36I H -0.379842 0.177549 -0.096303 0.071 Uiso 0.234(5) 1 calc R U P A 2
C37A C -0.5339(13) 0.2673(11) -0.0786(6) 0.050(3) Uani 0.234(5) 1 d . U P A 2
H37D H -0.555118 0.309099 -0.054117 0.075 Uiso 0.234(5) 1 calc R U P A 2
H37E H -0.481645 0.310937 -0.097041 0.075 Uiso 0.234(5) 1 calc R U P A 2
H37F H -0.601925 0.221288 -0.101040 0.075 Uiso 0.234(5) 1 calc R U P A 2
C35B C 0.8986(18) 1.4342(14) 0.5433(6) 0.059(2) Uani 0.431(11) 1 d . . P B 2
H35G H 0.844385 1.411304 0.512769 0.089 Uiso 0.431(11) 1 calc R U P B 2
H35H H 0.892631 1.494189 0.561582 0.089 Uiso 0.431(11) 1 calc R U P B 2
H35I H 0.975462 1.450924 0.535811 0.089 Uiso 0.431(11) 1 calc R U P B 2
C37B C 0.7492(11) 1.3595(7) 0.5890(4) 0.066(3) Uani 0.431(11) 1 d . . P B 2
H37G H 0.721817 1.307957 0.609429 0.099 Uiso 0.431(11) 1 calc R U P B 2
H37H H 0.763021 1.426174 0.607664 0.099 Uiso 0.431(11) 1 calc R U P B 2
H37I H 0.692173 1.345200 0.560041 0.099 Uiso 0.431(11) 1 calc R U P B 2
C36B C 0.9413(11) 1.3681(7) 0.6196(3) 0.069(3) Uani 0.431(11) 1 d . . P B 2
H36J H 0.909992 1.305580 0.632639 0.103 Uiso 0.431(11) 1 calc R U P B 2
H36K H 1.020287 1.381226 0.616135 0.103 Uiso 0.431(11) 1 calc R U P B 2
H36L H 0.937456 1.424491 0.641906 0.103 Uiso 0.431(11) 1 calc R U P B 2
C27A C -0.0713(10) 0.9030(7) 0.0325(4) 0.0392(6) Uani 0.334(7) 1 d . . P C 2
H27D H -0.050516 0.870000 0.004330 0.059 Uiso 0.334(7) 1 calc R U P C 2
H27E H -0.057865 0.973209 0.029282 0.059 Uiso 0.334(7) 1 calc R U P C 2
H27F H -0.151488 0.867116 0.033911 0.059 Uiso 0.334(7) 1 calc R U P C 2
C26A C 0.1039(10) 0.9471(7) 0.0560(4) 0.0392(6) Uani 0.334(7) 1 d . . P C 2
H26D H 0.084266 0.917701 0.021214 0.059 Uiso 0.334(7) 1 calc R U P C 2
H26E H 0.168468 0.933224 0.070593 0.059 Uiso 0.334(7) 1 calc R U P C 2
H26F H 0.123802 1.020303 0.059878 0.059 Uiso 0.334(7) 1 calc R U P C 2
C25A C -0.0329(11) 0.9481(7) 0.1248(4) 0.0392(6) Uani 0.334(7) 1 d . . P C 2
H25D H -0.006047 1.021446 0.126327 0.059 Uiso 0.334(7) 1 calc R U P C 2
H25E H -0.000654 0.933093 0.154808 0.059 Uiso 0.334(7) 1 calc R U P C 2
H25F H -0.115673 0.920217 0.121251 0.059 Uiso 0.334(7) 1 calc R U P C 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 Cl1 100.84(7) . . ?
N1 P1 Cl2 105.53(7) . . ?
Cl1 P1 Cl2 95.35(4) . . ?
C1 N1 P1 120.41(15) . . ?
C1 N1 H1 116(2) . . ?
P1 N1 H1 123(2) . . ?
C6 C1 C2 120.96(18) . . ?
C6 C1 N1 118.36(18) . . ?
C2 C1 N1 120.65(18) . . ?
N2 P2 Cl4 101.91(8) . . ?
N2 P2 Cl3 104.49(7) . . ?
Cl4 P2 Cl3 95.26(4) . . ?
C101 N2 P2 121.57(15) . . ?
C101 N2 H2 117(2) . . ?
P2 N2 H2 121(2) . . ?
C3 C2 C1 117.27(18) . . ?
C3 C2 C7 121.73(17) . . ?
C1 C2 C7 120.82(17) . . ?
C2 C3 C4 122.54(19) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 118.39(18) . . ?
C5 C4 C38 121.07(19) . . ?
C3 C4 C38 120.49(19) . . ?
C4 C5 C6 121.27(19) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.08(18) . . ?
C5 C6 C39 121.02(18) . . ?
C1 C6 C39 119.61(18) . . ?
C28 C7 C8 113.45(16) . . ?
C28 C7 C18 106.13(15) . . ?
C8 C7 C18 108.73(16) . . ?
C28 C7 C2 110.91(16) . . ?
C8 C7 C2 105.96(15) . . ?
C18 C7 C2 111.74(16) . . ?
C13 C8 C9 116.71(18) . . ?
C13 C8 C7 125.58(18) . . ?
C9 C8 C7 117.70(17) . . ?
C10 C9 C8 121.95(19) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C12 C11 C10 116.65(19) . . ?
C12 C11 C14 120.4(2) . . ?
C10 C11 C14 122.9(2) . . ?
C9 C10 C11 121.33(19) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C13 C12 C11 122.1(2) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C8 121.22(19) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C16 108.3(2) . . ?
C15 C14 C17 108.5(2) . . ?
C16 C14 C17 109.8(2) . . ?
C15 C14 C11 112.0(2) . . ?
C16 C14 C11 108.7(2) . . ?
C17 C14 C11 109.4(2) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C18 C23 116.36(19) . . ?
C19 C18 C7 123.21(18) . . ?
C23 C18 C7 120.41(18) . . ?
C18 C19 C20 122.1(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 116.4(2) . . ?
C20 C21 C24 122.3(2) . . ?
C22 C21 C24 121.3(2) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C18 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C26A C24 C25A 129.2(6) . . ?
C27 C24 C21 113.6(3) . . ?
C26A C24 C21 112.5(4) . . ?
C25A C24 C21 109.6(4) . . ?
C27 C24 C26 115.8(3) . . ?
C21 C24 C26 112.4(2) . . ?
C27 C24 C25 110.8(3) . . ?
C21 C24 C25 107.5(2) . . ?
C26 C24 C25 94.9(4) . . ?
C26A C24 C27A 85.4(7) . . ?
C25A C24 C27A 109.0(5) . . ?
C21 C24 C27A 105.8(4) . . ?
C33 C28 C29 116.98(19) . . ?
C33 C28 C7 122.90(18) . . ?
C29 C28 C7 120.02(18) . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C32 C31 C30 116.7(2) . . ?
C32 C31 C34 121.0(2) . . ?
C30 C31 C34 122.2(2) . . ?
C29 C30 C31 121.6(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C31 C32 C33 121.5(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C32 121.3(2) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C36A C34 C37A 124.6(9) . . ?
C37 C34 C35 112.2(4) . . ?
C36A C34 C31 108.9(6) . . ?
C37A C34 C31 106.5(6) . . ?
C37 C34 C31 111.9(2) . . ?
C35 C34 C31 108.8(2) . . ?
C37 C34 C36 106.6(3) . . ?
C35 C34 C36 105.1(3) . . ?
C31 C34 C36 112.1(2) . . ?
C36A C34 C35A 106.5(8) . . ?
C37A C34 C35A 101.8(8) . . ?
C31 C34 C35A 107.4(4) . . ?
C4 C38 H38A 109.5 . . ?
C4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C46 113.53(17) . . ?
C40 C39 C6 109.93(17) . . ?
C46 C39 C6 112.78(17) . . ?
C40 C39 H39 106.7 . . ?
C46 C39 H39 106.7 . . ?
C6 C39 H39 106.7 . . ?
C45 C40 C41 118.2(2) . . ?
C45 C40 C39 122.3(2) . . ?
C41 C40 C39 119.5(2) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.7(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C47 C46 C51 118.3(2) . . ?
C47 C46 C39 123.2(2) . . ?
C51 C46 C39 118.5(2) . . ?
C46 C47 C48 120.7(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.2(2) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C46 120.9(2) . . ?
C50 C51 H51 119.5 . . ?
C46 C51 H51 119.5 . . ?
C53 C52 C57 120.2(3) . . ?
C53 C52 C58 120.2(4) . . ?
C57 C52 C58 119.6(4) . . ?
C52 C53 C54 118.8(3) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C55 C54 C53 121.6(4) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 117.8(4) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 H55 121.1 . . ?
C57 C56 C55 121.9(4) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C52 119.7(4) . . ?
C56 C57 H57 120.2 . . ?
C52 C57 H57 120.2 . . ?
C106 C101 C102 120.67(18) . . ?
C106 C101 N2 118.71(18) . . ?
C102 C101 N2 120.53(18) . . ?
C103 C102 C101 117.50(18) . . ?
C103 C102 C107 120.90(18) . . ?
C101 C102 C107 121.34(17) . . ?
C102 C103 C104 122.75(19) . . ?
C102 C103 H103 118.6 . . ?
C104 C103 H103 118.6 . . ?
C105 C104 C103 118.26(19) . . ?
C105 C104 C138 121.44(19) . . ?
C103 C104 C138 120.2(2) . . ?
C104 C105 C106 121.73(19) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 H105 119.1 . . ?
C105 C106 C101 118.90(19) . . ?
C105 C106 C139 120.89(18) . . ?
C101 C106 C139 119.97(19) . . ?
C118 C107 C108 113.76(16) . . ?
C118 C107 C128 105.53(16) . . ?
C108 C107 C128 109.81(16) . . ?
C118 C107 C102 111.68(16) . . ?
C108 C107 C102 105.61(15) . . ?
C128 C107 C102 110.51(16) . . ?
C113 C108 C109 116.92(18) . . ?
C113 C108 C107 125.02(18) . . ?
C109 C108 C107 118.04(17) . . ?
C110 C109 C108 121.69(19) . . ?
C110 C109 H109 119.2 . . ?
C108 C109 H109 119.2 . . ?
C109 C110 C111 121.58(19) . . ?
C109 C110 H110 119.2 . . ?
C111 C110 H110 119.2 . . ?
C112 C111 C110 116.71(19) . . ?
C112 C111 C114 123.12(19) . . ?
C110 C111 C114 120.17(19) . . ?
C111 C112 C113 121.91(19) . . ?
C111 C112 H112 119.0 . . ?
C113 C112 H112 119.0 . . ?
C108 C113 C112 121.19(19) . . ?
C108 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C117 C114 C111 112.10(19) . . ?
C117 C114 C116 108.32(19) . . ?
C111 C114 C116 110.16(18) . . ?
C117 C114 C115 108.70(19) . . ?
C111 C114 C115 108.66(18) . . ?
C116 C114 C115 108.9(2) . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C114 C117 H11G 109.5 . . ?
C114 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C114 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C119 C118 C123 116.89(19) . . ?
C119 C118 C107 123.29(18) . . ?
C123 C118 C107 119.68(18) . . ?
C118 C119 C120 121.2(2) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 H119 119.4 . . ?
C121 C120 C119 121.8(2) . . ?
C121 C120 H120 119.1 . . ?
C119 C120 H120 119.1 . . ?
C120 C121 C122 116.73(19) . . ?
C120 C121 C124 120.6(2) . . ?
C122 C121 C124 122.6(2) . . ?
C123 C122 C121 121.5(2) . . ?
C123 C122 H122 119.2 . . ?
C121 C122 H122 119.2 . . ?
C122 C123 C118 121.6(2) . . ?
C122 C123 H123 119.2 . . ?
C118 C123 H123 119.2 . . ?
C127 C124 C125 110.0(2) . . ?
C127 C124 C126 108.1(2) . . ?
C125 C124 C126 107.8(2) . . ?
C127 C124 C121 109.4(2) . . ?
C125 C124 C121 109.35(19) . . ?
C126 C124 C121 112.1(2) . . ?
C124 C125 H12A 109.5 . . ?
C124 C125 H12B 109.5 . . ?
H12A C125 H12B 109.5 . . ?
C124 C125 H12C 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C124 C126 H12D 109.5 . . ?
C124 C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
C124 C126 H12F 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C124 C127 H12G 109.5 . . ?
C124 C127 H12H 109.5 . . ?
H12G C127 H12H 109.5 . . ?
C124 C127 H12I 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C133 C128 C129 116.9(2) . . ?
C133 C128 C107 123.67(19) . . ?
C129 C128 C107 119.43(19) . . ?
C130 C129 C128 121.7(2) . . ?
C130 C129 H129 119.1 . . ?
C128 C129 H129 119.1 . . ?
C129 C130 C131 121.4(2) . . ?
C129 C130 H130 119.3 . . ?
C131 C130 H130 119.3 . . ?
C132 C131 C130 116.7(2) . . ?
C132 C131 C134 121.0(3) . . ?
C130 C131 C134 122.4(3) . . ?
C131 C132 C133 122.2(2) . . ?
C131 C132 H132 118.9 . . ?
C133 C132 H132 118.9 . . ?
C128 C133 C132 120.9(2) . . ?
C128 C133 H133 119.5 . . ?
C132 C133 H133 119.5 . . ?
C35B C134 C36B 123.1(9) . . ?
C35B C134 C131 114.6(9) . . ?
C137 C134 C131 116.3(4) . . ?
C36B C134 C131 109.8(4) . . ?
C137 C134 C135 111.8(7) . . ?
C131 C134 C135 106.4(6) . . ?
C137 C134 C136 109.9(5) . . ?
C131 C134 C136 107.8(3) . . ?
C135 C134 C136 103.7(7) . . ?
C35B C134 C37B 100.4(10) . . ?
C36B C134 C37B 99.8(6) . . ?
C131 C134 C37B 106.0(4) . . ?
C104 C138 H13A 109.5 . . ?
C104 C138 H13B 109.5 . . ?
H13A C138 H13B 109.5 . . ?
C104 C138 H13C 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C146 C139 C140 111.01(17) . . ?
C146 C139 C106 111.74(17) . . ?
C140 C139 C106 112.66(18) . . ?
C146 C139 H139 107.0 . . ?
C140 C139 H139 107.0 . . ?
C106 C139 H139 107.0 . . ?
C141 C140 C145 118.2(2) . . ?
C141 C140 C139 122.5(2) . . ?
C145 C140 C139 119.3(2) . . ?
C140 C141 C142 120.9(2) . . ?
C140 C141 H141 119.6 . . ?
C142 C141 H141 119.6 . . ?
C143 C142 C141 120.3(2) . . ?
C143 C142 H142 119.9 . . ?
C141 C142 H142 119.9 . . ?
C144 C143 C142 119.6(2) . . ?
C144 C143 H143 120.2 . . ?
C142 C143 H143 120.2 . . ?
C143 C144 C145 120.2(2) . . ?
C143 C144 H144 119.9 . . ?
C145 C144 H144 119.9 . . ?
C144 C145 C140 120.9(2) . . ?
C144 C145 H145 119.6 . . ?
C140 C145 H145 119.6 . . ?
C151 C146 C147 118.7(2) . . ?
C151 C146 C139 122.5(2) . . ?
C147 C146 C139 118.7(2) . . ?
C148 C147 C146 120.6(3) . . ?
C148 C147 H147 119.7 . . ?
C146 C147 H147 119.7 . . ?
C149 C148 C147 120.0(3) . . ?
C149 C148 H148 120.0 . . ?
C147 C148 H148 120.0 . . ?
C148 C149 C150 120.4(3) . . ?
C148 C149 H149 119.8 . . ?
C150 C149 H149 119.8 . . ?
C149 C150 C151 120.1(3) . . ?
C149 C150 H150 120.0 . . ?
C151 C150 H150 120.0 . . ?
C146 C151 C150 120.3(3) . . ?
C146 C151 H151 119.9 . . ?
C150 C151 H151 119.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C134 C135 H35N 109.5 . . ?
C134 C135 H35P 109.5 . . ?
H35N C135 H35P 109.5 . . ?
C134 C135 H35R 109.5 . . ?
H35N C135 H35R 109.5 . . ?
H35P C135 H35R 109.5 . . ?
C134 C136 H36D 109.5 . . ?
C134 C136 H36E 109.5 . . ?
H36D C136 H36E 109.5 . . ?
C134 C136 H36F 109.5 . . ?
H36D C136 H36F 109.5 . . ?
H36E C136 H36F 109.5 . . ?
C134 C137 H37N 109.5 . . ?
C134 C137 H37P 109.5 . . ?
H37N C137 H37P 109.5 . . ?
C134 C137 H37R 109.5 . . ?
H37N C137 H37R 109.5 . . ?
H37P C137 H37R 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34 C36A H36G 109.5 . . ?
C34 C36A H36H 109.5 . . ?
H36G C36A H36H 109.5 . . ?
C34 C36A H36I 109.5 . . ?
H36G C36A H36I 109.5 . . ?
H36H C36A H36I 109.5 . . ?
C34 C37A H37D 109.5 . . ?
C34 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C34 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C134 C35B H35G 109.5 . . ?
C134 C35B H35H 109.5 . . ?
H35G C35B H35H 109.5 . . ?
C134 C35B H35I 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
C134 C37B H37G 109.5 . . ?
C134 C37B H37H 109.5 . . ?
H37G C37B H37H 109.5 . . ?
C134 C37B H37I 109.5 . . ?
H37G C37B H37I 109.5 . . ?
H37H C37B H37I 109.5 . . ?
C134 C36B H36J 109.5 . . ?
C134 C36B H36K 109.5 . . ?
H36J C36B H36K 109.5 . . ?
C134 C36B H36L 109.5 . . ?
H36J C36B H36L 109.5 . . ?
H36K C36B H36L 109.5 . . ?
C24 C27A H27D 109.5 . . ?
C24 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C24 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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
P1 N1 1.6481(19) . ?
P1 Cl1 2.0500(9) . ?
P1 Cl2 2.1072(9) . ?
N1 C1 1.444(3) . ?
N1 H1 0.77(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.413(3) . ?
P2 N2 1.6465(19) . ?
P2 Cl4 2.0674(10) . ?
P2 Cl3 2.1043(9) . ?
N2 C101 1.438(3) . ?
N2 H2 0.74(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.556(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C38 1.510(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C39 1.533(3) . ?
C7 C28 1.543(3) . ?
C7 C8 1.554(3) . ?
C7 C18 1.554(3) . ?
C8 C13 1.392(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C11 C12 1.392(3) . ?
C11 C10 1.395(3) . ?
C11 C14 1.537(3) . ?
C10 H10 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.528(4) . ?
C14 C16 1.528(4) . ?
C14 C17 1.532(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 C19 1.385(3) . ?
C18 C23 1.403(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(3) . ?
C21 C24 1.532(3) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C27 1.482(5) . ?
C24 C26A 1.514(11) . ?
C24 C25A 1.519(10) . ?
C24 C26 1.552(6) . ?
C24 C25 1.554(5) . ?
C24 C27A 1.593(10) . ?
C28 C33 1.385(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C30 1.392(3) . ?
C31 C34 1.536(3) . ?
C30 H30 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36A 1.378(13) . ?
C34 C37A 1.483(14) . ?
C34 C37 1.487(5) . ?
C34 C35 1.534(5) . ?
C34 C36 1.577(5) . ?
C34 C35A 1.687(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.523(3) . ?
C39 C46 1.524(3) . ?
C39 H39 1.0000 . ?
C40 C45 1.392(3) . ?
C40 C41 1.394(3) . ?
C41 C42 1.384(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.379(3) . ?
C46 C51 1.387(3) . ?
C47 C48 1.392(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.371(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.368(5) . ?
C52 C57 1.378(5) . ?
C52 C58 1.476(5) . ?
C53 C54 1.413(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.351(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.362(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C101 C106 1.409(3) . ?
C101 C102 1.414(3) . ?
C102 C103 1.392(3) . ?
C102 C107 1.558(3) . ?
C103 C104 1.392(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.387(3) . ?
C104 C138 1.505(3) . ?
C105 C106 1.388(3) . ?
C105 H105 0.9500 . ?
C106 C139 1.530(3) . ?
C107 C118 1.539(3) . ?
C107 C108 1.551(3) . ?
C107 C128 1.553(3) . ?
C108 C113 1.392(3) . ?
C108 C109 1.400(3) . ?
C109 C110 1.383(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.400(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.389(3) . ?
C111 C114 1.529(3) . ?
C112 C113 1.397(3) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C117 1.529(3) . ?
C114 C116 1.533(3) . ?
C114 C115 1.533(3) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 C119 1.391(3) . ?
C118 C123 1.395(3) . ?
C119 C120 1.391(3) . ?
C119 H119 0.9500 . ?
C120 C121 1.391(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.393(3) . ?
C121 C124 1.537(3) . ?
C122 C123 1.387(3) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 C127 1.528(4) . ?
C124 C125 1.532(3) . ?
C124 C126 1.533(4) . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C128 C133 1.389(3) . ?
C128 C129 1.397(3) . ?
C129 C130 1.384(3) . ?
C129 H129 0.9500 . ?
C130 C131 1.392(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.387(4) . ?
C131 C134 1.535(3) . ?
C132 C133 1.392(3) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C134 C35B 1.390(16) . ?
C134 C137 1.402(8) . ?
C134 C36B 1.485(9) . ?
C134 C135 1.613(11) . ?
C134 C136 1.620(9) . ?
C134 C37B 1.744(12) . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C139 C146 1.522(3) . ?
C139 C140 1.525(3) . ?
C139 H139 1.0000 . ?
C140 C141 1.387(3) . ?
C140 C145 1.390(3) . ?
C141 C142 1.388(3) . ?
C141 H141 0.9500 . ?
C142 C143 1.378(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.377(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.387(3) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C151 1.387(4) . ?
C146 C147 1.397(4) . ?
C147 C148 1.385(4) . ?
C147 H147 0.9500 . ?
C148 C149 1.371(5) . ?
C148 H148 0.9500 . ?
C149 C150 1.377(5) . ?
C149 H149 0.9500 . ?
C150 C151 1.393(4) . ?
C150 H150 0.9500 . ?
C151 H151 0.9500 . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C135 H35N 0.9800 . ?
C135 H35P 0.9800 . ?
C135 H35R 0.9800 . ?
C136 H36D 0.9800 . ?
C136 H36E 0.9800 . ?
C136 H36F 0.9800 . ?
C137 H37N 0.9800 . ?
C137 H37P 0.9800 . ?
C137 H37R 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36G 0.9800 . ?
C36A H36H 0.9800 . ?
C36A H36I 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C35B H35G 0.9800 . ?
C35B H35H 0.9800 . ?
C35B H35I 0.9800 . ?
C37B H37G 0.9800 . ?
C37B H37H 0.9800 . ?
C37B H37I 0.9800 . ?
C36B H36J 0.9800 . ?
C36B H36K 0.9800 . ?
C36B H36L 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
