#------------------------------------------------------------------------------
#$Date: 2025-08-20 23:21:57 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301837 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319787.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_4319787
loop_
_publ_author_name
'Rudolf J. Wehmschulte'
'Masood A. Khan'
'Shawn I. Hossain'
_publ_contact_author_address
;       Department of Chemistry and Biochemistry
         University of Oklahoma
         620 Parrington Oval, Room 208
         Norman, OK 73019
;
_publ_contact_author_email       rjwehmschulte@ou.edu
_publ_contact_author_fax         '405 325 6111'
_publ_contact_author_name        'Rudolf J. Wehmschulte'
_publ_contact_author_phone       '405 325 2388'
_publ_section_title
;
 Reaction of m-Terphenyldichlorophosphanes with Sodium Azide: Synthesis
 and Characterization of Stable Azidocyclophosphazenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2756
_journal_page_last               2762
_journal_paper_doi               10.1021/ic0014538
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C26 H29 Cl2 P'
_chemical_formula_weight         443.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.920(10)
_cell_angle_beta                 96.180(10)
_cell_angle_gamma                93.330(10)
_cell_formula_units_Z            4
_cell_length_a                   11.9310(10)
_cell_length_b                   12.135(2)
_cell_length_c                   17.230(2)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.68
_cell_volume                     2386.9(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS (Siemens 1994a)'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL (Siemens 1994b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9558
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²+1.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1144
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                6905
_reflns_number_total             8255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014538_2.cif
_cod_data_source_block           rw921a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+1.3200P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+1.3200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319787
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cl1 Cl 0.60602(5) -0.31751(6) 0.67079(4) 0.0434(2) Uani 1 d . .
Cl2 Cl 0.60135(6) -0.06377(6) 0.65401(4) 0.0453(2) Uani 1 d . .
P1 P 0.64122(5) -0.15099(5) 0.74066(3) 0.03051(15) Uani 1 d . .
C1 C 0.4976(4) 0.1866(3) 1.0801(3) 0.093(2) Uani 1 d . .
H1A H 0.4408(16) 0.1429(22) 1.0380(4) 0.140 Uiso 1 calc R .
H1B H 0.4624(21) 0.2402(4) 1.1193(15) 0.140 Uiso 1 calc R .
H1C H 0.5365(6) 0.1360(21) 1.1060(17) 0.140 Uiso 1 calc R .
C2 C 0.5814(2) 0.2510(2) 1.04392(14) 0.0381(6) Uani 1 d . .
C3 C 0.5191(3) 0.3288(3) 1.0006(2) 0.0527(7) Uani 1 d . .
H3A H 0.5724(3) 0.3701(14) 0.9782(11) 0.079 Uiso 1 calc R .
H3B H 0.4816(15) 0.3819(12) 1.0385(3) 0.079 Uiso 1 calc R .
H3C H 0.4641(13) 0.2832(3) 0.9579(8) 0.079 Uiso 1 calc R .
C4 C 0.6668(4) 0.3272(3) 1.1118(2) 0.0915(14) Uani 1 d . .
H4A H 0.7175(18) 0.3711(21) 1.0893(3) 0.137 Uiso 1 calc R .
H4B H 0.7092(20) 0.2802(4) 1.1391(13) 0.137 Uiso 1 calc R .
H4C H 0.6273(4) 0.3780(20) 1.1498(11) 0.137 Uiso 1 calc R .
C5 C 0.6459(2) 0.1656(2) 0.98849(12) 0.0276(5) Uani 1 d . .
C6 C 0.7038(2) 0.0851(2) 1.01764(13) 0.0316(5) Uani 1 d . .
H6A H 0.7016(2) 0.0840(2) 1.07124(13) 0.038 Uiso 1 calc R .
C7 C 0.7643(2) 0.0069(2) 0.97009(12) 0.0291(5) Uani 1 d . .
H7A H 0.8023(2) -0.0450(2) 0.99199(12) 0.035 Uiso 1 calc R .
C8 C 0.7689(2) 0.0054(2) 0.88913(12) 0.0253(4) Uani 1 d . .
C9 C 0.7122(2) 0.0857(2) 0.85949(12) 0.0286(5) Uani 1 d . .
H9A H 0.7148(2) 0.0870(2) 0.80599(12) 0.034 Uiso 1 calc R .
C10 C 0.6516(2) 0.1638(2) 0.90803(13) 0.0290(5) Uani 1 d . .
H10A H 0.6141(2) 0.2162(2) 0.88630(13) 0.035 Uiso 1 calc R .
C11 C 0.8381(2) -0.0742(2) 0.83784(12) 0.0251(4) Uani 1 d . .
C12 C 0.9491(2) -0.0813(2) 0.86922(13) 0.0290(5) Uani 1 d . .
H12A H 0.9752(2) -0.0420(2) 0.92258(13) 0.035 Uiso 1 calc R .
C13 C 1.0209(2) -0.1454(2) 0.82260(14) 0.0325(5) Uani 1 d . .
H13A H 1.0943(2) -0.1511(2) 0.84460(14) 0.039 Uiso 1 calc R .
C14 C 0.9829(2) -0.2014(2) 0.74269(13) 0.0315(5) Uani 1 d . .
H14A H 1.0330(2) -0.2415(2) 0.71070(13) 0.038 Uiso 1 calc R .
C15 C 0.8724(2) -0.1997(2) 0.70865(12) 0.0259(4) Uani 1 d . .
C16 C 0.7967(2) -0.1375(2) 0.75753(12) 0.0240(4) Uani 1 d . .
C17 C 0.8439(2) -0.2631(2) 0.62163(12) 0.0256(4) Uani 1 d . .
C18 C 0.8710(2) -0.3755(2) 0.59590(13) 0.0327(5) Uani 1 d . .
H18A H 0.8995(2) -0.4122(2) 0.63399(13) 0.039 Uiso 1 calc R .
C19 C 0.8564(2) -0.4337(2) 0.51456(13) 0.0320(5) Uani 1 d . .
H19A H 0.8751(2) -0.5089(2) 0.49928(13) 0.038 Uiso 1 calc R .
C20 C 0.8146(2) -0.3829(2) 0.45522(13) 0.0276(5) Uani 1 d . .
C21 C 0.7887(2) -0.2702(2) 0.48156(13) 0.0300(5) Uani 1 d . .
H21A H 0.7612(2) -0.2331(2) 0.44343(13) 0.036 Uiso 1 calc R .
C22 C 0.8026(2) -0.2114(2) 0.56278(13) 0.0284(5) Uani 1 d . .
H22A H 0.7840(2) -0.1361(2) 0.57805(13) 0.034 Uiso 1 calc R .
C23 C 0.8026(2) -0.4443(2) 0.36474(13) 0.0346(5) Uani 1 d . .
C24 C 0.8058(3) -0.5730(2) 0.3495(2) 0.0639(9) Uani 1 d . .
H24A H 0.7427(12) -0.6037(4) 0.3700(13) 0.096 Uiso 1 calc R .
H24B H 0.8751(9) -0.5891(3) 0.3766(12) 0.096 Uiso 1 calc R .
H24C H 0.8017(21) -0.6076(3) 0.2924(2) 0.096 Uiso 1 calc R .
C25 C 0.9022(3) -0.3974(3) 0.3299(2) 0.0730(10) Uani 1 d . .
H25A H 0.8957(13) -0.4323(18) 0.2727(3) 0.110 Uiso 1 calc R .
H25B H 0.9720(3) -0.4146(20) 0.3556(12) 0.110 Uiso 1 calc R .
H25C H 0.9015(13) -0.3159(5) 0.3395(14) 0.110 Uiso 1 calc R .
C26 C 0.6944(3) -0.4195(3) 0.3208(2) 0.0781(12) Uani 1 d . .
H26A H 0.6307(3) -0.4500(21) 0.3407(12) 0.117 Uiso 1 calc R .
H26B H 0.6915(12) -0.4545(21) 0.2638(3) 0.117 Uiso 1 calc R .
H26C H 0.6923(11) -0.3382(4) 0.3300(14) 0.117 Uiso 1 calc R .
Cl3 Cl 0.29249(5) -0.10432(5) 0.74264(3) 0.0386(2) Uani 1 d . .
Cl4 Cl 0.39026(5) 0.15110(6) 0.76428(4) 0.0428(2) Uani 1 d . .
P2 P 0.25725(5) 0.06050(5) 0.79565(3) 0.02987(15) Uani 1 d . .
C27 C 0.2220(3) 0.3860(3) 1.1571(2) 0.0572(8) Uani 1 d . .
H27A H 0.2947(8) 0.3716(17) 1.1396(9) 0.086 Uiso 1 calc R .
H27B H 0.1798(9) 0.3146(9) 1.1533(10) 0.086 Uiso 1 calc R .
H27C H 0.2318(17) 0.4318(9) 1.2122(3) 0.086 Uiso 1 calc R .
C28 C 0.1585(2) 0.4488(2) 1.10393(13) 0.0303(5) Uani 1 d . .
C29 C 0.2253(3) 0.5600(2) 1.1068(2) 0.0663(10) Uani 1 d . .
H29A H 0.3002(7) 0.5448(4) 1.0941(15) 0.099 Uiso 1 calc R .
H29B H 0.2298(19) 0.6109(9) 1.1601(5) 0.099 Uiso 1 calc R .
H29C H 0.1882(11) 0.5947(11) 1.0681(11) 0.099 Uiso 1 calc R .
C30 C 0.0474(3) 0.4812(3) 1.1377(2) 0.0681(10) Uani 1 d . .
H30A H 0.0639(3) 0.5383(16) 1.1886(8) 0.102 Uiso 1 calc R .
H30B H 0.0078(11) 0.4145(6) 1.1455(15) 0.102 Uiso 1 calc R .
H30C H 0.0011(10) 0.5110(21) 1.1001(8) 0.102 Uiso 1 calc R .
C31 C 0.1343(2) 0.3706(2) 1.01742(12) 0.0268(5) Uani 1 d . .
C32 C 0.0424(2) 0.2891(2) 0.99444(13) 0.0315(5) Uani 1 d . .
H32A H -0.0056(2) 0.2820(2) 1.03234(13) 0.038 Uiso 1 calc R .
C33 C 0.0199(2) 0.2179(2) 0.91658(13) 0.0309(5) Uani 1 d . .
H33A H -0.0435(2) 0.1651(2) 0.90298(13) 0.037 Uiso 1 calc R .
C34 C 0.0907(2) 0.2239(2) 0.85826(12) 0.0255(4) Uani 1 d . .
C35 C 0.1836(2) 0.3042(2) 0.88094(13) 0.0307(5) Uani 1 d . .
H35A H 0.2324(2) 0.3101(2) 0.84331(13) 0.037 Uiso 1 calc R .
C36 C 0.2052(2) 0.3760(2) 0.95886(13) 0.0310(5) Uani 1 d . .
H36A H 0.2684(2) 0.4289(2) 0.97240(13) 0.037 Uiso 1 calc R .
C37 C 0.0595(2) 0.1523(2) 0.77327(12) 0.0251(4) Uani 1 d . .
C38 C -0.0488(2) 0.1580(2) 0.73651(13) 0.0286(5) Uani 1 d . .
H38A H -0.0980(2) 0.2040(2) 0.76560(13) 0.034 Uiso 1 calc R .
C39 C -0.0846(2) 0.0965(2) 0.65779(13) 0.0300(5) Uani 1 d . .
H39A H -0.1579(2) 0.0996(2) 0.63426(13) 0.036 Uiso 1 calc R .
C40 C -0.0105(2) 0.0303(2) 0.61412(12) 0.0279(5) Uani 1 d . .
H40A H -0.0349(2) -0.0102(2) 0.56074(12) 0.033 Uiso 1 calc R .
C41 C 0.0989(2) 0.0220(2) 0.64705(12) 0.0239(4) Uani 1 d . .
C42 C 0.1344(2) 0.0815(2) 0.72914(12) 0.0224(4) Uani 1 d . .
C43 C 0.1698(2) -0.0507(2) 0.59203(11) 0.0227(4) Uani 1 d . .
C44 C 0.1304(2) -0.1635(2) 0.55128(12) 0.0277(5) Uani 1 d . .
H44A H 0.0605(2) -0.1933(2) 0.55957(12) 0.033 Uiso 1 calc R .
C45 C 0.1938(2) -0.2314(2) 0.49888(12) 0.0277(5) Uani 1 d . .
H45A H 0.1652(2) -0.3062(2) 0.47248(12) 0.033 Uiso 1 calc R .
C46 C 0.2991(2) -0.1914(2) 0.48425(12) 0.0242(4) Uani 1 d . .
C47 C 0.3361(2) -0.0779(2) 0.52283(12) 0.0248(4) Uani 1 d . .
H47A H 0.4047(2) -0.0474(2) 0.51289(12) 0.030 Uiso 1 calc R .
C48 C 0.2731(2) -0.0091(2) 0.57592(12) 0.0242(4) Uani 1 d . .
H48A H 0.3006(2) 0.0664(2) 0.60113(12) 0.029 Uiso 1 calc R .
C49 C 0.3698(2) -0.2705(2) 0.42851(13) 0.0297(5) Uani 1 d . .
C50 C 0.4041(3) -0.3654(2) 0.4670(2) 0.0500(7) Uani 1 d . .
H50A H 0.4486(15) -0.4154(10) 0.4326(6) 0.075 Uiso 1 calc R .
H50B H 0.3374(3) -0.4083(11) 0.4739(11) 0.075 Uiso 1 calc R .
H50C H 0.4478(15) -0.3322(3) 0.5189(6) 0.075 Uiso 1 calc R .
C51 C 0.3012(3) -0.3229(3) 0.3460(2) 0.0718(11) Uani 1 d . .
H51A H 0.3457(9) -0.3736(18) 0.3121(6) 0.108 Uiso 1 calc R .
H51B H 0.2808(19) -0.2632(4) 0.3214(7) 0.108 Uiso 1 calc R .
H51C H 0.2339(12) -0.3651(19) 0.3525(2) 0.108 Uiso 1 calc R .
C52 C 0.4785(2) -0.2075(2) 0.4163(2) 0.0505(7) Uani 1 d . .
H52A H 0.5189(9) -0.2596(5) 0.3798(10) 0.076 Uiso 1 calc R .
H52B H 0.5250(8) -0.1783(15) 0.4675(3) 0.076 Uiso 1 calc R .
H52C H 0.4599(3) -0.1452(11) 0.3939(12) 0.076 Uiso 1 calc R .
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'
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
C16 P1 Cl1 101.93(7) . . ?
C16 P1 Cl2 104.53(7) . . ?
Cl1 P1 Cl2 100.11(4) . . ?
C1 C2 C5 109.2(2) . . ?
C1 C2 C3 109.5(3) . . ?
C5 C2 C3 113.0(2) . . ?
C1 C2 C4 109.3(3) . . ?
C5 C2 C4 108.1(2) . . ?
C3 C2 C4 107.6(3) . . ?
C10 C5 C6 116.7(2) . . ?
C10 C5 C2 122.9(2) . . ?
C6 C5 C2 120.4(2) . . ?
C7 C6 C5 122.5(2) . . ?
C6 C7 C8 120.4(2) . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C11 120.9(2) . . ?
C7 C8 C11 121.3(2) . . ?
C10 C9 C8 121.3(2) . . ?
C9 C10 C5 121.4(2) . . ?
C12 C11 C16 119.7(2) . . ?
C12 C11 C8 118.0(2) . . ?
C16 C11 C8 122.2(2) . . ?
C13 C12 C11 121.0(2) . . ?
C12 C13 C14 119.4(2) . . ?
C13 C14 C15 122.1(2) . . ?
C14 C15 C16 118.7(2) . . ?
C14 C15 C17 116.1(2) . . ?
C16 C15 C17 125.2(2) . . ?
C11 C16 C15 118.9(2) . . ?
C11 C16 P1 111.39(15) . . ?
C15 C16 P1 128.2(2) . . ?
C22 C17 C18 117.5(2) . . ?
C22 C17 C15 122.8(2) . . ?
C18 C17 C15 119.3(2) . . ?
C19 C18 C17 121.2(2) . . ?
C18 C19 C20 121.8(2) . . ?
C19 C20 C21 116.6(2) . . ?
C19 C20 C23 122.5(2) . . ?
C21 C20 C23 120.9(2) . . ?
C22 C21 C20 122.1(2) . . ?
C21 C22 C17 120.9(2) . . ?
C26 C23 C24 109.2(3) . . ?
C26 C23 C20 111.1(2) . . ?
C24 C23 C20 112.2(2) . . ?
C26 C23 C25 108.0(3) . . ?
C24 C23 C25 108.7(2) . . ?
C20 C23 C25 107.4(2) . . ?
C42 P2 Cl3 103.44(7) . . ?
C42 P2 Cl4 103.48(7) . . ?
Cl3 P2 Cl4 99.68(4) . . ?
C27 C28 C29 110.4(2) . . ?
C27 C28 C31 108.9(2) . . ?
C29 C28 C31 111.7(2) . . ?
C27 C28 C30 108.7(2) . . ?
C29 C28 C30 106.6(2) . . ?
C31 C28 C30 110.5(2) . . ?
C32 C31 C36 116.9(2) . . ?
C32 C31 C28 121.3(2) . . ?
C36 C31 C28 121.8(2) . . ?
C33 C32 C31 121.8(2) . . ?
C32 C33 C34 121.1(2) . . ?
C35 C34 C33 117.5(2) . . ?
C35 C34 C37 122.5(2) . . ?
C33 C34 C37 119.8(2) . . ?
C34 C35 C36 121.1(2) . . ?
C35 C36 C31 121.6(2) . . ?
C38 C37 C42 119.5(2) . . ?
C38 C37 C34 116.9(2) . . ?
C42 C37 C34 123.5(2) . . ?
C39 C38 C37 121.1(2) . . ?
C38 C39 C40 119.3(2) . . ?
C39 C40 C41 122.3(2) . . ?
C40 C41 C42 118.5(2) . . ?
C40 C41 C43 116.2(2) . . ?
C42 C41 C43 125.3(2) . . ?
C41 C42 C37 119.2(2) . . ?
C41 C42 P2 128.2(2) . . ?
C37 C42 P2 111.59(14) . . ?
C48 C43 C44 117.4(2) . . ?
C48 C43 C41 122.4(2) . . ?
C44 C43 C41 120.0(2) . . ?
C45 C44 C43 120.9(2) . . ?
C44 C45 C46 122.0(2) . . ?
C47 C46 C45 116.8(2) . . ?
C47 C46 C49 122.4(2) . . ?
C45 C46 C49 120.8(2) . . ?
C46 C47 C48 121.5(2) . . ?
C43 C48 C47 121.2(2) . . ?
C51 C49 C50 109.5(2) . . ?
C51 C49 C52 108.5(2) . . ?
C50 C49 C52 107.4(2) . . ?
C51 C49 C46 110.2(2) . . ?
C50 C49 C46 108.8(2) . . ?
C52 C49 C46 112.3(2) . . ?
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
Cl1 P1 2.0612(9) . ?
Cl2 P1 2.0723(9) . ?
P1 C16 1.837(2) . ?
C1 C2 1.514(4) . ?
C2 C5 1.523(3) . ?
C2 C3 1.524(4) . ?
C2 C4 1.529(4) . ?
C5 C10 1.390(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.377(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.388(3) . ?
C8 C11 1.485(3) . ?
C9 C10 1.386(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.418(3) . ?
C12 C13 1.374(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.388(3) . ?
C15 C16 1.418(3) . ?
C15 C17 1.490(3) . ?
C17 C22 1.386(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.389(3) . ?
C20 C23 1.532(3) . ?
C21 C22 1.385(3) . ?
C23 C26 1.510(4) . ?
C23 C24 1.519(4) . ?
C23 C25 1.533(4) . ?
Cl3 P2 2.0619(9) . ?
Cl4 P2 2.0753(9) . ?
P2 C42 1.833(2) . ?
C27 C28 1.507(3) . ?
C28 C29 1.513(4) . ?
C28 C31 1.534(3) . ?
C28 C30 1.535(4) . ?
C31 C32 1.385(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.394(3) . ?
C34 C35 1.384(3) . ?
C34 C37 1.492(3) . ?
C35 C36 1.387(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.419(3) . ?
C38 C39 1.377(3) . ?
C39 C40 1.381(3) . ?
C40 C41 1.386(3) . ?
C41 C42 1.418(3) . ?
C41 C43 1.491(3) . ?
C43 C48 1.387(3) . ?
C43 C44 1.395(3) . ?
C44 C45 1.379(3) . ?
C45 C46 1.392(3) . ?
C46 C47 1.389(3) . ?
C46 C49 1.533(3) . ?
C47 C48 1.389(3) . ?
C49 C51 1.523(3) . ?
C49 C50 1.525(3) . ?
C49 C52 1.528(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
C1 C2 C5 C10 125.4(3) . . . . ?
C3 C2 C5 C10 3.3(3) . . . . ?
C4 C2 C5 C10 -115.7(3) . . . . ?
C1 C2 C5 C6 -55.3(3) . . . . ?
C3 C2 C5 C6 -177.5(2) . . . . ?
C4 C2 C5 C6 63.5(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C2 C5 C6 C7 -179.3(2) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C6 C7 C8 C11 177.0(2) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C11 C8 C9 C10 -177.0(2) . . . . ?
C8 C9 C10 C5 0.4(3) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
C2 C5 C10 C9 179.3(2) . . . . ?
C9 C8 C11 C12 128.1(2) . . . . ?
C7 C8 C11 C12 -47.8(3) . . . . ?
C9 C8 C11 C16 -48.4(3) . . . . ?
C7 C8 C11 C16 135.6(2) . . . . ?
C16 C11 C12 C13 2.4(3) . . . . ?
C8 C11 C12 C13 -174.3(2) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C13 C14 C15 -3.2(4) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C13 C14 C15 C17 179.5(2) . . . . ?
C12 C11 C16 C15 -4.9(3) . . . . ?
C8 C11 C16 C15 171.6(2) . . . . ?
C12 C11 C16 P1 162.2(2) . . . . ?
C8 C11 C16 P1 -21.3(3) . . . . ?
C14 C15 C16 C11 3.4(3) . . . . ?
C17 C15 C16 C11 -175.4(2) . . . . ?
C14 C15 C16 P1 -161.2(2) . . . . ?
C17 C15 C16 P1 20.0(3) . . . . ?
Cl1 P1 C16 C11 -140.10(14) . . . . ?
Cl2 P1 C16 C11 116.01(14) . . . . ?
Cl1 P1 C16 C15 25.5(2) . . . . ?
Cl2 P1 C16 C15 -78.4(2) . . . . ?
C14 C15 C17 C22 -122.1(2) . . . . ?
C16 C15 C17 C22 56.7(3) . . . . ?
C14 C15 C17 C18 50.5(3) . . . . ?
C16 C15 C17 C18 -130.7(2) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
C15 C17 C18 C19 -173.5(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C18 C19 C20 C23 177.4(2) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C23 C20 C21 C22 -177.7(2) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C15 C17 C22 C21 173.0(2) . . . . ?
C19 C20 C23 C26 140.3(3) . . . . ?
C21 C20 C23 C26 -42.8(3) . . . . ?
C19 C20 C23 C24 17.6(3) . . . . ?
C21 C20 C23 C24 -165.5(2) . . . . ?
C19 C20 C23 C25 -101.8(3) . . . . ?
C21 C20 C23 C25 75.1(3) . . . . ?
C27 C28 C31 C32 83.1(3) . . . . ?
C29 C28 C31 C32 -154.7(3) . . . . ?
C30 C28 C31 C32 -36.3(3) . . . . ?
C27 C28 C31 C36 -95.2(3) . . . . ?
C29 C28 C31 C36 27.0(3) . . . . ?
C30 C28 C31 C36 145.5(2) . . . . ?
C36 C31 C32 C33 -1.5(3) . . . . ?
C28 C31 C32 C33 -179.9(2) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C32 C33 C34 C37 -175.3(2) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C37 C34 C35 C36 174.6(2) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
C28 C31 C36 C35 179.3(2) . . . . ?
C35 C34 C37 C38 -123.3(2) . . . . ?
C33 C34 C37 C38 51.3(3) . . . . ?
C35 C34 C37 C42 56.0(3) . . . . ?
C33 C34 C37 C42 -129.4(2) . . . . ?
C42 C37 C38 C39 -0.4(3) . . . . ?
C34 C37 C38 C39 178.9(2) . . . . ?
C37 C38 C39 C40 -1.5(3) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C39 C40 C41 C42 1.7(3) . . . . ?
C39 C40 C41 C43 -178.7(2) . . . . ?
C40 C41 C42 C37 -3.6(3) . . . . ?
C43 C41 C42 C37 176.9(2) . . . . ?
C40 C41 C42 P2 163.7(2) . . . . ?
C43 C41 C42 P2 -15.8(3) . . . . ?
C38 C37 C42 C41 3.0(3) . . . . ?
C34 C37 C42 C41 -176.3(2) . . . . ?
C38 C37 C42 P2 -166.3(2) . . . . ?
C34 C37 C42 P2 14.4(3) . . . . ?
Cl3 P2 C42 C41 -22.1(2) . . . . ?
Cl4 P2 C42 C41 81.5(2) . . . . ?
Cl3 P2 C42 C37 145.95(14) . . . . ?
Cl4 P2 C42 C37 -110.45(14) . . . . ?
C40 C41 C43 C48 123.1(2) . . . . ?
C42 C41 C43 C48 -57.3(3) . . . . ?
C40 C41 C43 C44 -53.5(3) . . . . ?
C42 C41 C43 C44 126.0(2) . . . . ?
C48 C43 C44 C45 1.8(3) . . . . ?
C41 C43 C44 C45 178.7(2) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C45 C46 C47 -2.3(3) . . . . ?
C44 C45 C46 C49 177.3(2) . . . . ?
C45 C46 C47 C48 2.5(3) . . . . ?
C49 C46 C47 C48 -177.1(2) . . . . ?
C44 C43 C48 C47 -1.6(3) . . . . ?
C41 C43 C48 C47 -178.4(2) . . . . ?
C46 C47 C48 C43 -0.6(3) . . . . ?
C47 C46 C49 C51 -125.4(3) . . . . ?
C45 C46 C49 C51 55.0(3) . . . . ?
C47 C46 C49 C50 114.5(2) . . . . ?
C45 C46 C49 C50 -65.1(3) . . . . ?
C47 C46 C49 C52 -4.3(3) . . . . ?
C45 C46 C49 C52 176.2(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139133675
