#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:20:10 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302633 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719055.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_7719055
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
'0.85(C36 H35 N2 P), 0.15(C34 H29 Cl N P), 0.5(C7 H8)'
_chemical_formula_sum            'C39.2 H38.1 Cl0.15 N1.85 P'
_chemical_formula_weight         571.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 107.159(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3526(14)
_cell_length_b                   14.6647(8)
_cell_length_c                   20.2235(15)
_cell_measurement_reflns_used    46235
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     6050.7(7)
_computing_cell_refinement       'APEX4 v2022.10-0 (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 0.992
_diffrn_measured_fraction_theta_max 0.989
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46235
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_min         2.935
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       prism
_exptl_crystal_F_000             2430
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.568
_exptl_crystal_size_min          0.388
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     601
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0537
_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)+(0.0662P)²+10.7949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5717
_reflns_number_total             6946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01182e3.cif
_cod_data_source_block           mo_jvr201015P1
_cod_depositor_comments
'Adding full bibliography for 7719051--7719060.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C39.20 H38.10 Cl0.15 N1.85 P'
_cod_database_code               7719055
_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   0.924
_shelx_estimated_absorpt_t_max   0.949
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.884
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.75521(4) 0.37031(6) 0.67875(5) 0.02309(18) Uani 0.85 1 d . . P A 1
N1 N 0.72562(12) 0.27291(13) 0.67548(13) 0.0189(5) Uani 0.85 1 d . . P A 1
N2 N 0.83455(14) 0.35323(17) 0.67973(14) 0.0284(5) Uani 0.85 1 d . . P A 1
C1 C 0.6660(2) 0.2365(3) 0.67952(15) 0.0141(6) Uani 0.85 1 d . . P A 1
C2 C 0.6571(2) 0.2134(3) 0.74457(13) 0.0138(6) Uani 0.85 1 d . . P A 1
C3 C 0.5999(3) 0.1674(4) 0.7445(2) 0.0192(5) Uani 0.85 1 d . . P A 1
H3 H 0.593609 0.150619 0.787496 0.023 Uiso 0.85 1 calc R U P A 1
C4 C 0.5519(2) 0.1456(4) 0.6838(3) 0.0222(7) Uani 0.85 1 d . . P A 1
H4 H 0.513491 0.113913 0.685238 0.027 Uiso 0.85 1 calc R U P A 1
C5 C 0.5603(3) 0.1703(4) 0.6211(3) 0.0188(7) Uani 0.85 1 d . . P A 1
H5 H 0.526597 0.156763 0.579684 0.023 Uiso 0.85 1 calc R U P A 1
C6 C 0.6167(3) 0.2146(4) 0.61672(17) 0.0155(5) Uani 0.85 1 d . . P A 1
C7 C 0.7094(3) 0.2361(2) 0.8119(3) 0.0149(7) Uani 0.85 1 d . . P A 1
C8 C 0.7202(3) 0.3419(3) 0.8159(4) 0.0167(5) Uani 0.85 1 d . . P A 1
C9 C 0.6710(2) 0.4043(3) 0.7843(4) 0.0201(6) Uani 0.85 1 d . . P A 1
H9 H 0.628918 0.382235 0.758987 0.024 Uiso 0.85 1 calc R U P A 1
C10 C 0.68208(16) 0.4975(3) 0.7889(3) 0.0234(7) Uani 0.85 1 d . . P A 1
H10 H 0.647567 0.538308 0.767211 0.028 Uiso 0.85 1 calc R U P A 1
C11 C 0.74316(16) 0.5317(3) 0.8250(2) 0.0252(8) Uani 0.85 1 d . . P A 1
H11 H 0.750818 0.595573 0.828238 0.030 Uiso 0.85 1 calc R U P A 1
C12 C 0.7929(2) 0.4709(3) 0.8562(3) 0.0281(8) Uani 0.85 1 d . . P A 1
H12 H 0.835216 0.493342 0.880374 0.034 Uiso 0.85 1 calc R U P A 1
C13 C 0.7814(2) 0.3774(3) 0.8525(3) 0.0235(7) Uani 0.85 1 d . . P A 1
H13 H 0.815792 0.336870 0.875227 0.028 Uiso 0.85 1 calc R U P A 1
C14 C 0.6841(2) 0.2114(2) 0.87351(19) 0.0206(4) Uani 0.85 1 d . . P A 1
C15 C 0.70195(14) 0.1292(2) 0.90888(13) 0.0303(6) Uani 0.85 1 d . . P A 1
H15 H 0.734343 0.091974 0.898709 0.036 Uiso 0.85 1 calc R U P A 1
C16 C 0.67309(15) 0.1009(2) 0.95878(15) 0.0407(7) Uani 0.85 1 d . . P A 1
H16 H 0.686333 0.044966 0.982506 0.049 Uiso 0.85 1 calc R U P A 1
C17 C 0.62540(16) 0.1531(2) 0.97420(16) 0.0350(7) Uani 0.85 1 d . . P A 1
H17 H 0.604446 0.132304 1.006809 0.042 Uiso 0.85 1 calc R U P A 1
C18 C 0.60871(13) 0.2358(2) 0.94160(14) 0.0287(6) Uani 0.85 1 d . . P A 1
H18 H 0.576755 0.273117 0.952542 0.034 Uiso 0.85 1 calc R U P A 1
C19 C 0.63846(14) 0.26513(19) 0.89262(15) 0.0261(6) Uani 0.85 1 d . . P A 1
H19 H 0.627346 0.323251 0.871701 0.031 Uiso 0.85 1 calc R U P A 1
C20 C 0.7742(4) 0.1884(4) 0.8175(5) 0.0203(9) Uani 0.85 1 d . . P A 1
H20A H 0.803369 0.194308 0.864838 0.030 Uiso 0.85 1 calc R U P A 1
H20B H 0.794772 0.216560 0.785177 0.030 Uiso 0.85 1 calc R U P A 1
H20C H 0.766047 0.123715 0.806054 0.030 Uiso 0.85 1 calc R U P A 1
C21 C 0.6221(3) 0.2425(6) 0.5444(5) 0.0165(8) Uani 0.85 1 d . . P A 1
C22 C 0.5636(3) 0.2088(4) 0.4854(3) 0.0213(5) Uani 0.85 1 d . . P A 1
C23 C 0.5559(3) 0.1161(4) 0.4675(3) 0.0308(6) Uani 0.85 1 d . . P A 1
H23 H 0.587646 0.073529 0.492538 0.037 Uiso 0.85 1 calc R U P A 1
C24 C 0.5030(2) 0.0850(3) 0.4140(2) 0.0377(8) Uani 0.85 1 d . . P A 1
H24 H 0.498865 0.021922 0.402996 0.045 Uiso 0.85 1 calc R U P A 1
C25 C 0.45627(15) 0.1459(2) 0.37685(17) 0.0374(8) Uani 0.85 1 d . . P A 1
H25 H 0.420688 0.125211 0.339441 0.045 Uiso 0.85 1 calc R U P A 1
C26 C 0.46194(17) 0.2365(2) 0.39463(16) 0.0358(7) Uani 0.85 1 d . . P A 1
H26 H 0.429491 0.278379 0.369906 0.043 Uiso 0.85 1 calc R U P A 1
C27 C 0.5148(2) 0.2680(2) 0.44860(18) 0.0259(6) Uani 0.85 1 d . . P A 1
H27 H 0.517440 0.330839 0.460379 0.031 Uiso 0.85 1 calc R U P A 1
C28 C 0.6286(3) 0.3455(3) 0.5393(3) 0.0193(6) Uani 0.85 1 d . . P A 1
C29 C 0.6001(3) 0.4048(3) 0.5761(3) 0.0269(6) Uani 0.85 1 d . . P A 1
H29 H 0.578069 0.380497 0.606697 0.032 Uiso 0.85 1 calc R U P A 1
C30 C 0.6034(2) 0.4989(3) 0.5687(2) 0.0352(8) Uani 0.85 1 d . . P A 1
H30 H 0.584189 0.538202 0.594622 0.042 Uiso 0.85 1 calc R U P A 1
C31 C 0.63446(17) 0.5354(2) 0.52403(19) 0.0356(8) Uani 0.85 1 d . . P A 1
H31 H 0.637073 0.599646 0.519454 0.043 Uiso 0.85 1 calc R U P A 1
C32 C 0.66170(19) 0.4782(3) 0.4860(2) 0.0332(8) Uani 0.85 1 d . . P A 1
H32 H 0.682360 0.503078 0.454379 0.040 Uiso 0.85 1 calc R U P A 1
C33 C 0.6590(3) 0.3840(3) 0.4938(3) 0.0247(6) Uani 0.85 1 d . . P A 1
H33 H 0.678288 0.345272 0.467536 0.030 Uiso 0.85 1 calc R U P A 1
C34 C 0.6860(4) 0.1942(6) 0.5334(5) 0.0212(8) Uani 0.85 1 d . . P A 1
H34A H 0.682876 0.194562 0.484038 0.032 Uiso 0.85 1 calc R U P A 1
H34B H 0.688566 0.131115 0.549937 0.032 Uiso 0.85 1 calc R U P A 1
H34C H 0.725310 0.227489 0.559379 0.032 Uiso 0.85 1 calc R U P A 1
C35 C 0.87448(15) 0.4341(2) 0.68593(17) 0.0490(7) Uani 0.85 1 d . . P A 1
H35A H 0.847479 0.488196 0.685610 0.059 Uiso 0.85 1 calc R U P A 1
H35B H 0.910177 0.431817 0.729425 0.059 Uiso 0.85 1 calc R U P A 1
H35C H 0.892874 0.437037 0.646945 0.059 Uiso 0.85 1 calc R U P A 1
C36 C 0.86403(18) 0.2669(2) 0.67911(18) 0.0283(7) Uani 0.85 1 d . . P A 1
H36A H 0.831072 0.218962 0.674661 0.034 Uiso 0.85 1 calc R U P A 1
H36B H 0.882060 0.263614 0.639872 0.034 Uiso 0.85 1 calc R U P A 1
H36C H 0.899363 0.258394 0.722352 0.034 Uiso 0.85 1 calc R U P A 1
Cl1 Cl 0.8521(2) 0.3135(8) 0.6757(3) 0.066(3) Uani 0.15 1 d . . P B 2
P1A P 0.7683(3) 0.3582(5) 0.6730(4) 0.02309(18) Uani 0.15 1 d . . P B 2
N1A N 0.7165(9) 0.2994(10) 0.6753(9) 0.0189(5) Uani 0.15 1 d . . P B 2
C1A C 0.6650(13) 0.236(2) 0.6669(12) 0.0141(6) Uani 0.15 1 d G . P B 2
C2A C 0.6591(13) 0.216(2) 0.7319(10) 0.0138(6) Uani 0.15 1 d G . P B 2
C3A C 0.6016(15) 0.177(2) 0.7378(14) 0.0192(5) Uani 0.15 1 d G . P B 2
H3A H 0.597558 0.162353 0.782148 0.023 Uiso 0.15 1 calc R U P B 2
C4A C 0.5501(13) 0.159(3) 0.6787(19) 0.0222(7) Uani 0.15 1 d G . P B 2
H4A H 0.510780 0.131947 0.682745 0.027 Uiso 0.15 1 calc R U P B 2
C5A C 0.5560(15) 0.179(3) 0.6138(15) 0.0188(7) Uani 0.15 1 d G . P B 2
H5A H 0.520754 0.167047 0.573429 0.023 Uiso 0.15 1 calc R U P B 2
C6A C 0.6135(17) 0.218(3) 0.6079(10) 0.0155(5) Uani 0.15 1 d G . P B 2
C7A C 0.711(2) 0.253(2) 0.813(2) 0.0149(7) Uani 0.15 1 d . . P B 2
C8A C 0.7267(16) 0.3420(15) 0.816(2) 0.0167(5) Uani 0.15 1 d G . P B 2
C9A C 0.6704(13) 0.3919(19) 0.785(2) 0.0201(6) Uani 0.15 1 d G . P B 2
H9A H 0.630536 0.361173 0.763004 0.024 Uiso 0.15 1 calc R U P B 2
C10A C 0.6725(11) 0.4866(18) 0.7858(17) 0.0201(6) Uani 0.15 1 d G . P B 2
H10A H 0.634012 0.520666 0.764342 0.024 Uiso 0.15 1 calc R U P B 2
C11A C 0.7309(12) 0.5315(15) 0.8179(15) 0.0201(6) Uani 0.15 1 d G . P B 2
H11A H 0.732286 0.596270 0.818478 0.024 Uiso 0.15 1 calc R U P B 2
C12A C 0.7872(11) 0.4817(19) 0.8493(16) 0.0201(6) Uani 0.15 1 d G . P B 2
H12A H 0.827084 0.512382 0.871276 0.024 Uiso 0.15 1 calc R U P B 2
C13A C 0.7851(13) 0.3869(19) 0.8485(19) 0.0201(6) Uani 0.15 1 d G . P B 2
H13A H 0.823609 0.352889 0.869940 0.024 Uiso 0.15 1 calc R U P B 2
C14A C 0.6856(11) 0.2027(13) 0.8732(10) 0.0206(4) Uani 0.15 1 d G . P B 2
C15A C 0.6936(8) 0.1107(11) 0.8903(8) 0.0303(6) Uani 0.15 1 d G . P B 2
H15A H 0.718128 0.072740 0.869008 0.036 Uiso 0.15 1 calc R U P B 2
C16A C 0.6659(8) 0.0744(8) 0.9386(7) 0.0303(6) Uani 0.15 1 d G . P B 2
H16A H 0.671373 0.011598 0.950347 0.036 Uiso 0.15 1 calc R U P B 2
C17A C 0.6301(8) 0.1300(11) 0.9698(8) 0.0303(6) Uani 0.15 1 d G . P B 2
H17A H 0.611077 0.105220 1.002832 0.036 Uiso 0.15 1 calc R U P B 2
C18A C 0.6220(9) 0.2220(11) 0.9527(10) 0.0303(6) Uani 0.15 1 d G . P B 2
H18A H 0.597535 0.259985 0.973978 0.036 Uiso 0.15 1 calc R U P B 2
C19A C 0.6498(11) 0.2583(10) 0.9044(11) 0.0303(6) Uani 0.15 1 d G . P B 2
H19A H 0.644289 0.321128 0.892639 0.036 Uiso 0.15 1 calc R U P B 2
C20A C 0.772(3) 0.174(3) 0.815(3) 0.0203(9) Uani 0.15 1 d . . P B 2
H20D H 0.805173 0.176144 0.860183 0.030 Uiso 0.15 1 calc R U P B 2
H20E H 0.791849 0.188057 0.778530 0.030 Uiso 0.15 1 calc R U P B 2
H20F H 0.752500 0.112654 0.807462 0.030 Uiso 0.15 1 calc R U P B 2
C21A C 0.630(2) 0.237(4) 0.542(3) 0.0165(8) Uani 0.15 1 d . . P B 2
C22A C 0.5626(16) 0.202(2) 0.4842(15) 0.0213(5) Uani 0.15 1 d G . P B 2
C23A C 0.5618(16) 0.108(2) 0.4765(15) 0.0308(6) Uani 0.15 1 d G . P B 2
H23A H 0.594310 0.071432 0.507501 0.037 Uiso 0.15 1 calc R U P B 2
C24A C 0.5133(13) 0.0666(13) 0.4234(14) 0.0308(6) Uani 0.15 1 d G . P B 2
H24A H 0.512678 0.002218 0.418143 0.037 Uiso 0.15 1 calc R U P B 2
C25A C 0.4656(10) 0.1197(12) 0.3781(10) 0.0308(6) Uani 0.15 1 d G . P B 2
H25A H 0.432481 0.091617 0.341781 0.037 Uiso 0.15 1 calc R U P B 2
C26A C 0.4665(11) 0.2139(12) 0.3858(11) 0.0308(6) Uani 0.15 1 d G . P B 2
H26A H 0.433918 0.250230 0.354775 0.037 Uiso 0.15 1 calc R U P B 2
C27A C 0.5150(15) 0.2551(15) 0.4389(14) 0.0308(6) Uani 0.15 1 d G . P B 2
H27A H 0.515550 0.319445 0.444132 0.037 Uiso 0.15 1 calc R U P B 2
C28A C 0.623(2) 0.3483(14) 0.535(2) 0.0193(6) Uani 0.15 1 d G . P B 2
C29A C 0.5922(19) 0.3956(18) 0.5762(18) 0.0269(6) Uani 0.15 1 d G . P B 2
H29A H 0.571977 0.363073 0.605033 0.032 Uiso 0.15 1 calc R U P B 2
C30A C 0.5910(12) 0.4903(18) 0.5752(13) 0.0269(6) Uani 0.15 1 d G . P B 2
H30A H 0.569891 0.522606 0.603369 0.032 Uiso 0.15 1 calc R U P B 2
C31A C 0.6206(9) 0.5379(13) 0.5330(12) 0.0269(6) Uani 0.15 1 d G . P B 2
H31A H 0.619756 0.602622 0.532352 0.032 Uiso 0.15 1 calc R U P B 2
C32A C 0.6515(12) 0.4906(18) 0.4918(13) 0.0269(6) Uani 0.15 1 d G . P B 2
H32A H 0.671708 0.523104 0.463000 0.032 Uiso 0.15 1 calc R U P B 2
C33A C 0.6527(18) 0.3959(18) 0.4928(17) 0.0269(6) Uani 0.15 1 d G . P B 2
H33A H 0.673795 0.363570 0.464663 0.032 Uiso 0.15 1 calc R U P B 2
C34A C 0.678(2) 0.202(4) 0.533(3) 0.0212(8) Uani 0.15 1 d . . P B 2
H34D H 0.682202 0.220145 0.487983 0.025 Uiso 0.15 1 calc R U P B 2
H34E H 0.717365 0.221538 0.569664 0.025 Uiso 0.15 1 calc R U P B 2
H34F H 0.674629 0.135083 0.534604 0.025 Uiso 0.15 1 calc R U P B 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 N2 104.78(12) . . ?
C1 N1 P1 135.3(2) . . ?
C36 N2 C35 118.8(3) . . ?
C36 N2 P1 125.0(3) . . ?
C35 N2 P1 116.1(2) . . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 C6 118.5(3) . . ?
C2 C1 C6 120.23(17) . . ?
C3 C2 C1 118.04(17) . . ?
C3 C2 C7 121.2(3) . . ?
C1 C2 C7 120.8(3) . . ?
C4 C3 C2 122.07(18) . . ?
C5 C4 C3 119.41(18) . . ?
C4 C5 C6 121.98(19) . . ?
C5 C6 C1 118.24(17) . . ?
C5 C6 C21 119.2(5) . . ?
C1 C6 C21 122.5(5) . . ?
C2 C7 C20 112.0(5) . . ?
C2 C7 C14 109.4(4) . . ?
C20 C7 C14 111.1(5) . . ?
C2 C7 C8 108.7(4) . . ?
C20 C7 C8 109.5(4) . . ?
C14 C7 C8 105.8(4) . . ?
C9 C8 C13 117.22(19) . . ?
C9 C8 C7 123.1(4) . . ?
C13 C8 C7 119.7(4) . . ?
C10 C9 C8 121.68(19) . . ?
C9 C10 C11 120.5(2) . . ?
C10 C11 C12 118.82(19) . . ?
C11 C12 C13 120.6(2) . . ?
C12 C13 C8 121.1(2) . . ?
C19 C14 C15 117.0(2) . . ?
C19 C14 C7 122.2(3) . . ?
C15 C14 C7 120.6(3) . . ?
C16 C15 C14 121.1(2) . . ?
C17 C16 C15 120.8(2) . . ?
C18 C17 C16 119.0(2) . . ?
C17 C18 C19 120.3(2) . . ?
C14 C19 C18 121.7(2) . . ?
C28 C21 C22 109.7(6) . . ?
C28 C21 C6 111.0(6) . . ?
C22 C21 C6 112.1(6) . . ?
C28 C21 C34 109.3(6) . . ?
C22 C21 C34 106.2(6) . . ?
C6 C21 C34 108.4(7) . . ?
C27 C22 C23 116.9(2) . . ?
C27 C22 C21 121.7(5) . . ?
C23 C22 C21 121.3(5) . . ?
C24 C23 C22 121.6(2) . . ?
C25 C24 C23 120.1(2) . . ?
C26 C25 C24 119.2(2) . . ?
C25 C26 C27 120.8(2) . . ?
C22 C27 C26 121.2(2) . . ?
C33 C28 C29 117.5(2) . . ?
C33 C28 C21 121.1(5) . . ?
C29 C28 C21 121.2(5) . . ?
C30 C29 C28 121.0(2) . . ?
C31 C30 C29 120.4(2) . . ?
C30 C31 C32 119.6(2) . . ?
C31 C32 C33 120.1(2) . . ?
C28 C33 C32 121.3(2) . . ?
N1A P1A Cl1 121.9(8) . . ?
C1A N1A P1A 170.9(17) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A N1A 108.5(18) . . ?
C6A C1A N1A 128.4(18) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C7A 111.8(19) . . ?
C1A C2A C7A 126.9(19) . . ?
C2A C3A C4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C21A 126(3) . . ?
C1A C6A C21A 113(3) . . ?
C8A C7A C14A 122(3) . . ?
C8A C7A C20A 118(3) . . ?
C14A C7A C20A 95(3) . . ?
C8A C7A C2A 115(3) . . ?
C14A C7A C2A 107(2) . . ?
C20A C7A C2A 94(3) . . ?
C7A C8A C9A 108(3) . . ?
C7A C8A C13A 131(3) . . ?
C9A C8A C13A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A C7A 125.3(16) . . ?
C19A C14A C7A 114.5(17) . . ?
C14A C15A C16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C34A C21A C6A 119(5) . . ?
C34A C21A C22A 111(5) . . ?
C6A C21A C22A 101(3) . . ?
C34A C21A C28A 117(5) . . ?
C6A C21A C28A 103(3) . . ?
C22A C21A C28A 102(3) . . ?
C23A C22A C27A 120.0 . . ?
C23A C22A C21A 112(3) . . ?
C27A C22A C21A 128(3) . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A C21A 119(3) . . ?
C33A C28A C21A 121(3) . . ?
C30A C29A C28A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
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 1.555(2) . ?
P1 N2 1.707(3) . ?
N1 C1 1.404(5) . ?
N2 C36 1.415(3) . ?
N2 C35 1.444(4) . ?
C1 C2 1.425(3) . ?
C1 C6 1.427(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.522(7) . ?
C3 C4 1.386(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.395(3) . ?
C6 C21 1.556(9) . ?
C7 C20 1.525(10) . ?
C7 C14 1.540(7) . ?
C7 C8 1.566(5) . ?
C8 C9 1.397(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.391(3) . ?
C14 C19 1.393(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.392(3) . ?
C16 C17 1.382(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.393(3) . ?
C21 C28 1.523(10) . ?
C21 C22 1.532(10) . ?
C21 C34 1.608(8) . ?
C22 C27 1.392(3) . ?
C22 C23 1.404(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.383(4) . ?
C25 C26 1.373(4) . ?
C26 C27 1.397(3) . ?
C28 C33 1.392(3) . ?
C28 C29 1.396(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.376(4) . ?
C31 C32 1.377(4) . ?
C32 C33 1.394(3) . ?
Cl1 P1A 1.892(9) . ?
P1A N1A 1.414(19) . ?
N1A C1A 1.41(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.78(4) . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C21A 1.49(6) . ?
C7A C8A 1.34(4) . ?
C7A C14A 1.64(4) . ?
C7A C20A 1.74(6) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C21A C34A 1.22(6) . ?
C21A C22A 1.64(6) . ?
C21A C28A 1.65(6) . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
