#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/69/2226937.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226937
loop_
_publ_author_name
'Engelbrecht, Ilana'
'Visser, Hendrik G.'
'Roodt, Andreas'
_publ_section_title
;
 Bis[N,N-bis(diphenylphosphanyl)cyclohexylamine-κ²P,P']platinum(II)
 bis(hexafluoridophosphate) dichloromethane disolvate
;
_journal_coeditor_code           HY2330
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m994
_journal_page_last               m995
_journal_paper_doi               10.1107/S1600536810028795
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt (C30 H31 N P2)2] (P F6)2, 2C H2 Cl2'
_chemical_formula_moiety
'C60 H60.52 N2 P4 Pt 2+, 2(F6 P -), 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H64.52 Cl4 F12 N2 P6 Pt'
_chemical_formula_weight         1588.38
_chemical_name_systematic
;
Bis[N,N-bis(diphenylphosphanyl)cyclohexylamine-
κ²P,P']platinum(II) bis(hexafluoridophosphate) dichloromethane
disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 123.333(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   13.350(5)
_cell_length_b                   18.764(4)
_cell_length_c                   15.248(5)
_cell_measurement_reflns_used    9230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.84
_cell_volume                     3191.3(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEXII KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57085
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  0.7128
_exptl_absorpt_correction_T_min  0.4908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1589
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.993
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+4.9393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                6367
_reflns_number_total             7899
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2330.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C62 H64.52 Cl4 F12 N2 P6 Pt '
_cod_database_code               2226937
_cod_database_fobs_code          2226937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7123(8) 0.5220(6) 0.8424(9) 0.0219(18) Uani d P 0.630(7) A 1
H H1A 0.6699 0.5599 0.8562 0.026 Uiso calc PR 0.630(7) A 1
C C2A 0.8441(5) 0.5445(3) 0.8991(3) 0.0299(14) Uani d P 0.630(7) A 1
H H2A1 0.8889 0.509 0.8856 0.036 Uiso calc PR 0.630(7) A 1
H H2A2 0.8497 0.5911 0.8715 0.036 Uiso calc PR 0.630(7) A 1
C C3A 0.8998(7) 0.5504(4) 1.0172(5) 0.0391(16) Uani d P 0.630(7) A 1
H H3A1 0.861 0.59 1.0308 0.047 Uiso calc PR 0.630(7) A 1
H H3A2 0.9861 0.5618 1.0529 0.047 Uiso calc PR 0.630(7) A 1
C C4A 0.8855(6) 0.4809(3) 1.0631(4) 0.0405(17) Uani d P 0.630(7) A 1
H H4A1 0.9324 0.4426 1.0572 0.049 Uiso calc PR 0.630(7) A 1
H H4A2 0.9178 0.4879 1.1385 0.049 Uiso calc PR 0.630(7) A 1
C C5A 0.7558(9) 0.4589(5) 1.0064(8) 0.036(2) Uani d P 0.630(7) A 1
H H5A1 0.7105 0.494 1.02 0.043 Uiso calc PR 0.630(7) A 1
H H5A2 0.7496 0.4119 1.0327 0.043 Uiso calc PR 0.630(7) A 1
C C6A 0.7028(19) 0.4544(9) 0.8898(17) 0.0228(17) Uani d P 0.630(7) A 1
H H6A1 0.7439 0.4159 0.877 0.027 Uiso calc PR 0.630(7) A 1
H H6A2 0.6172 0.4412 0.8536 0.027 Uiso calc PR 0.630(7) A 1
C C1B 0.7520(13) 0.5190(12) 0.8490(17) 0.024(3) Uani d P 0.370(7) A 2
H H1B 0.831 0.5048 0.8615 0.029 Uiso calc PR 0.370(7) A 2
C C2B 0.7677(8) 0.5875(5) 0.9006(6) 0.028(2) Uani d P 0.370(7) A 2
H H2B1 0.6897 0.6044 0.8862 0.034 Uiso calc PR 0.370(7) A 2
H H2B2 0.798 0.6234 0.873 0.034 Uiso calc PR 0.370(7) A 2
C C3B 0.8569(9) 0.5787(6) 1.0188(7) 0.029(2) Uani d P 0.370(7) A 2
H H3B1 0.9367 0.5673 1.0325 0.035 Uiso calc PR 0.370(7) A 2
H H3B2 0.8637 0.6245 1.0539 0.035 Uiso calc PR 0.370(7) A 2
C C4B 0.8217(10) 0.5209(6) 1.0662(7) 0.040(3) Uani d P 0.370(7) A 2
C C5B 0.7999(16) 0.4511(10) 1.0077(15) 0.038(4) Uani d P 0.370(7) A 2
H H5B1 0.773 0.4151 1.0379 0.045 Uiso calc PR 0.370(7) A 2
H H5B2 0.8771 0.4344 1.0202 0.045 Uiso calc PR 0.370(7) A 2
C C6B 0.705(4) 0.455(2) 0.886(3) 0.040(3) Uani d P 0.370(7) A 2
H H6B1 0.624 0.4643 0.8699 0.048 Uiso calc PR 0.370(7) A 2
H H6B2 0.7037 0.4094 0.8515 0.048 Uiso calc PR 0.370(7) A 2
C C11A 0.509(3) 0.6467(9) 0.648(2) 0.0207(12) Uani d PD 0.60(2) A 3
C C16A 0.3952(15) 0.6778(12) 0.594(2) 0.0273(8) Uani d PD 0.60(2) A 3
H H16A 0.3261 0.6484 0.5654 0.033 Uiso calc PR 0.60(2) A 3
C C15A 0.3821(12) 0.7511(12) 0.5829(14) 0.030(3) Uani d PD 0.60(2) A 3
H H15A 0.3045 0.7719 0.5443 0.035 Uiso calc PR 0.60(2) A 3
C C14A 0.4835(9) 0.7935(5) 0.6283(11) 0.040(2) Uani d PD 0.60(2) A 3
H H14A 0.4757 0.8439 0.6231 0.048 Uiso calc PR 0.60(2) A 3
C C13A 0.5958(7) 0.7629(4) 0.6811(13) 0.048(4) Uani d PD 0.60(2) A 3
H H13A 0.6649 0.7925 0.7121 0.058 Uiso calc PR 0.60(2) A 3
C C12A 0.6090(9) 0.6895(5) 0.6894(11) 0.036(2) Uani d PD 0.60(2) A 3
H H12A 0.6866 0.6687 0.7233 0.044 Uiso calc PR 0.60(2) A 3
C C11B 0.506(5) 0.6450(13) 0.655(3) 0.0207(12) Uani d PD 0.40(2) A 4
C C12B 0.6086(14) 0.6845(7) 0.7260(12) 0.022(2) Uani d PD 0.40(2) A 4
H H12B 0.6837 0.6611 0.7682 0.027 Uiso calc PR 0.40(2) A 4
C C13B 0.6009(9) 0.7572(5) 0.7357(13) 0.030(3) Uani d PD 0.40(2) A 4
H H13B 0.67 0.7839 0.7849 0.036 Uiso calc PR 0.40(2) A 4
C C14B 0.4914(12) 0.7906(6) 0.6727(14) 0.028(3) Uani d PD 0.40(2) A 4
H H14B 0.4861 0.8408 0.6766 0.034 Uiso calc PR 0.40(2) A 4
C C15B 0.390(2) 0.7519(18) 0.604(2) 0.030(3) Uani d PD 0.40(2) A 4
H H15B 0.3142 0.7751 0.5647 0.035 Uiso calc PR 0.40(2) A 4
C C16B 0.398(2) 0.6792(19) 0.594(3) 0.0273(8) Uani d PD 0.40(2) A 4
H H16B 0.3287 0.653 0.5445 0.033 Uiso calc PR 0.40(2) A 4
C C21 0.4170(3) 0.51739(15) 0.6806(2) 0.0222(6) Uani d . 1 . .
C C22 0.4104(3) 0.55086(17) 0.7594(2) 0.0279(7) Uani d . 1 . .
H H22 0.4558 0.5927 0.7923 0.034 Uiso calc R 1 . .
C C23 0.3373(3) 0.52266(19) 0.7891(3) 0.0335(7) Uani d . 1 . .
H H23 0.3336 0.5449 0.8432 0.04 Uiso calc R 1 . .
C C24 0.2697(3) 0.46216(18) 0.7400(2) 0.0312(7) Uani d . 1 . .
H H24 0.2199 0.443 0.7608 0.037 Uiso calc R 1 . .
C C25 0.2743(3) 0.42946(17) 0.6607(2) 0.0276(7) Uani d . 1 . .
H H25 0.2265 0.3886 0.6263 0.033 Uiso calc R 1 . .
C C26 0.3486(3) 0.45657(16) 0.6320(2) 0.0241(6) Uani d . 1 . .
H H26 0.3532 0.4335 0.5788 0.029 Uiso calc R 1 . .
C C31 0.8129(3) 0.50637(15) 0.6510(2) 0.0208(6) Uani d . 1 . .
C C32 0.8465(3) 0.57719(16) 0.6751(2) 0.0286(7) Uani d . 1 . .
H H32 0.8087 0.6067 0.6993 0.034 Uiso calc R 1 . .
C C33 0.9353(3) 0.60518(18) 0.6641(3) 0.0377(8) Uani d . 1 . .
H H33 0.9593 0.6535 0.6821 0.045 Uiso calc R 1 . .
C C34 0.9887(3) 0.56276(18) 0.6270(3) 0.0333(7) Uani d . 1 . .
H H34 1.0486 0.5821 0.6184 0.04 Uiso calc R 1 . .
C C35 0.9553(3) 0.49219(17) 0.6021(3) 0.0300(7) Uani d . 1 . .
H H35 0.9919 0.4633 0.5762 0.036 Uiso calc R 1 . .
C C36 0.8685(3) 0.46348(16) 0.6149(2) 0.0234(6) Uani d . 1 . .
H H36 0.8469 0.4147 0.5992 0.028 Uiso calc R 1 . .
C C41 0.7127(3) 0.38095(14) 0.6872(2) 0.0215(6) Uani d . 1 . .
C C42 0.8280(3) 0.35531(16) 0.7592(2) 0.0255(6) Uani d . 1 . .
H H42 0.8952 0.3859 0.7847 0.031 Uiso calc R 1 . .
C C43 0.8445(3) 0.28564(17) 0.7933(2) 0.0317(7) Uani d . 1 . .
H H43 0.923 0.2683 0.8424 0.038 Uiso calc R 1 . .
C C44 0.7477(4) 0.24134(18) 0.7563(3) 0.0406(9) Uani d . 1 . .
H H44 0.7593 0.1935 0.7805 0.049 Uiso calc R 1 . .
C C45 0.6336(4) 0.26580(19) 0.6842(3) 0.0455(9) Uani d . 1 . .
H H45 0.567 0.2346 0.6585 0.055 Uiso calc R 1 . .
C C46 0.6156(3) 0.33545(16) 0.6491(3) 0.0321(7) Uani d . 1 . .
H H46 0.5369 0.3521 0.599 0.039 Uiso calc R 1 . .
N N1 0.6583(2) 0.52112(12) 0.72778(17) 0.0206(5) Uani d . 1 . .
F F1 1.0498(2) 0.69802(10) 0.96793(16) 0.0490(6) Uani d . 1 . .
F F2 0.8895(2) 0.71702(11) 0.80417(17) 0.0544(6) Uani d . 1 . .
F F3 0.9056(2) 0.77212(16) 0.9418(2) 0.0720(8) Uani d . 1 . .
F F4 0.9237(2) 0.83448(11) 0.82524(17) 0.0555(6) Uani d . 1 . .
F F5 1.0843(2) 0.81596(12) 0.98976(18) 0.0632(7) Uani d . 1 . .
F F6 1.0704(2) 0.76089(16) 0.8535(2) 0.0741(8) Uani d . 1 . .
P P1 0.51549(7) 0.55043(4) 0.64387(5) 0.01807(14) Uani d . 1 A .
P P2 0.68416(6) 0.47263(4) 0.64749(5) 0.01702(14) Uani d . 1 A .
P P3 0.98835(7) 0.76603(4) 0.89695(6) 0.02531(17) Uani d . 1 . .
Pt Pt1 0.5 0.5 0.5 0.01390(5) Uani d S 1 . .
Cl Cl1A 0.2941(3) 0.24968(16) 1.0253(3) 0.0898(11) Uani d P 0.526(4) B 5
Cl Cl2A 0.4137(3) 0.36092(12) 0.98377(18) 0.0645(8) Uani d P 0.526(4) B 5
C C01A 0.3384(12) 0.2783(6) 0.9426(8) 0.088(4) Uani d P 0.526(4) B 5
H H01A 0.2669 0.283 0.8701 0.105 Uiso calc PR 0.526(4) B 5
H H01B 0.3921 0.2422 0.9419 0.105 Uiso calc PR 0.526(4) B 5
Cl Cl1B 0.3117(2) 0.20374(13) 1.00257(18) 0.0514(8) Uiso d P 0.474(4) B 6
Cl Cl2B 0.3439(3) 0.35456(12) 0.9852(2) 0.0534(7) Uani d P 0.474(4) B 6
C C01B 0.2399(8) 0.2844(4) 0.9415(7) 0.049(2) Uani d P 0.474(4) B 6
H H01C 0.1982 0.2794 0.8644 0.058 Uiso calc PR 0.474(4) B 6
H H01D 0.179 0.2956 0.9574 0.058 Uiso calc PR 0.474(4) B 6
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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1A C6A . . 116.4(11) ?
N1 C1A C2A . . 109.4(7) ?
C6A C1A C2A . . 109.6(11) ?
N1 C1A H1A . . 107 ?
C6A C1A H1A . . 107 ?
C2A C1A H1A . . 107 ?
C3A C2A C1A . . 110.4(6) ?
C3A C2A H2A1 . . 109.6 ?
C1A C2A H2A1 . . 109.6 ?
C3A C2A H2A2 . . 109.6 ?
C1A C2A H2A2 . . 109.6 ?
H2A1 C2A H2A2 . . 108.1 ?
C2A C3A C4A . . 111.9(5) ?
C2A C3A H3A1 . . 109.2 ?
C4A C3A H3A1 . . 109.2 ?
C2A C3A H3A2 . . 109.2 ?
C4A C3A H3A2 . . 109.2 ?
H3A1 C3A H3A2 . . 107.9 ?
C5A C4A C3A . . 111.2(6) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108 ?
C4A C5A C6A . . 109.7(9) ?
C4A C5A H5A1 . . 109.7 ?
C6A C5A H5A1 . . 109.7 ?
C4A C5A H5A2 . . 109.7 ?
C6A C5A H5A2 . . 109.7 ?
H5A1 C5A H5A2 . . 108.2 ?
C1A C6A C5A . . 114.3(14) ?
C1A C6A H6A1 . . 108.7 ?
C5A C6A H6A1 . . 108.7 ?
C1A C6A H6A2 . . 108.7 ?
C5A C6A H6A2 . . 108.7 ?
H6A1 C6A H6A2 . . 107.6 ?
C2B C1B N1 . . 113.5(14) ?
C2B C1B C6B . . 116(2) ?
N1 C1B C6B . . 103(2) ?
C2B C1B H1B . . 107.9 ?
N1 C1B H1B . . 107.9 ?
C6B C1B H1B . . 107.9 ?
C1B C2B C3B . . 109.1(11) ?
C1B C2B H2B1 . . 109.9 ?
C3B C2B H2B1 . . 109.9 ?
C1B C2B H2B2 . . 109.9 ?
C3B C2B H2B2 . . 109.9 ?
H2B1 C2B H2B2 . . 108.3 ?
C4B C3B C2B . . 113.4(8) ?
C4B C3B H3B1 . . 108.9 ?
C2B C3B H3B1 . . 108.9 ?
C4B C3B H3B2 . . 108.9 ?
C2B C3B H3B2 . . 108.9 ?
H3B1 C3B H3B2 . . 107.7 ?
C3B C4B C5B . . 110.2(9) ?
C4B C5B C6B . . 115.4(19) ?
C4B C5B H5B1 . . 108.4 ?
C6B C5B H5B1 . . 108.4 ?
C4B C5B H5B2 . . 108.4 ?
C6B C5B H5B2 . . 108.4 ?
H5B1 C5B H5B2 . . 107.5 ?
C5B C6B C1B . . 103(3) ?
C5B C6B H6B1 . . 111.1 ?
C1B C6B H6B1 . . 111.1 ?
C5B C6B H6B2 . . 111.1 ?
C1B C6B H6B2 . . 111.1 ?
H6B1 C6B H6B2 . . 109 ?
C12A C11A C16A . . 119.5(11) ?
C12A C11A P1 . . 123(2) ?
C16A C11A P1 . . 116.8(19) ?
C15A C16A C11A . . 120.6(15) ?
C15A C16A H16A . . 119.7 ?
C11A C16A H16A . . 119.7 ?
C14A C15A C16A . . 119.1(13) ?
C14A C15A H15A . . 120.4 ?
C16A C15A H15A . . 120.4 ?
C13A C14A C15A . . 120.3(9) ?
C13A C14A H14A . . 119.9 ?
C15A C14A H14A . . 119.9 ?
C14A C13A C12A . . 120.7(8) ?
C14A C13A H13A . . 119.7 ?
C12A C13A H13A . . 119.7 ?
C11A C12A C13A . . 119.7(12) ?
C11A C12A H12A . . 120.2 ?
C13A C12A H12A . . 120.2 ?
C16B C11B C12B . . 119.3(16) ?
C16B C11B P1 . . 120(3) ?
C12B C11B P1 . . 121(3) ?
C13B C12B C11B . . 120.5(18) ?
C13B C12B H12B . . 119.7 ?
C11B C12B H12B . . 119.7 ?
C14B C13B C12B . . 119.0(10) ?
C14B C13B H13B . . 120.5 ?
C12B C13B H13B . . 120.5 ?
C15B C14B C13B . . 120.9(14) ?
C15B C14B H14B . . 119.5 ?
C13B C14B H14B . . 119.5 ?
C14B C15B C16B . . 120(2) ?
C14B C15B H15B . . 120.1 ?
C16B C15B H15B . . 120.1 ?
C11B C16B C15B . . 120(2) ?
C11B C16B H16B . . 119.8 ?
C15B C16B H16B . . 119.8 ?
C26 C21 C22 . . 119.5(3) ?
C26 C21 P1 . . 119.6(2) ?
C22 C21 P1 . . 120.9(2) ?
C23 C22 C21 . . 119.7(3) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
C24 C23 C22 . . 120.2(3) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.4(3) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C26 C25 C24 . . 119.8(3) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C21 . . 120.5(3) ?
C25 C26 H26 . . 119.8 ?
C21 C26 H26 . . 119.8 ?
C32 C31 C36 . . 119.4(3) ?
C32 C31 P2 . . 120.6(2) ?
C36 C31 P2 . . 119.4(2) ?
C31 C32 C33 . . 120.3(3) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
C34 C33 C32 . . 119.9(3) ?
C34 C33 H33 . . 120 ?
C32 C33 H33 . . 120 ?
C33 C34 C35 . . 120.2(3) ?
C33 C34 H34 . . 119.9 ?
C35 C34 H34 . . 119.9 ?
C34 C35 C36 . . 120.2(3) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C31 . . 119.9(3) ?
C35 C36 H36 . . 120 ?
C31 C36 H36 . . 120 ?
C46 C41 C42 . . 119.4(3) ?
C46 C41 P2 . . 118.3(2) ?
C42 C41 P2 . . 122.2(2) ?
C43 C42 C41 . . 120.1(3) ?
C43 C42 H42 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C44 C43 C42 . . 120.0(3) ?
C44 C43 H43 . . 120 ?
C42 C43 H43 . . 120 ?
C43 C44 C45 . . 120.3(3) ?
C43 C44 H44 . . 119.8 ?
C45 C44 H44 . . 119.8 ?
C44 C45 C46 . . 120.3(3) ?
C44 C45 H45 . . 119.8 ?
C46 C45 H45 . . 119.8 ?
C45 C46 C41 . . 119.8(3) ?
C45 C46 H46 . . 120.1 ?
C41 C46 H46 . . 120.1 ?
C1A N1 P1 . . 120.1(4) ?
C1B N1 P1 . . 137.3(6) ?
C1A N1 P2 . . 134.0(4) ?
C1B N1 P2 . . 119.3(7) ?
P1 N1 P2 . . 102.58(12) ?
N1 P1 C11B . . 110.8(17) ?
N1 P1 C21 . . 111.32(13) ?
C11B P1 C21 . . 102.4(13) ?
N1 P1 C11A . . 110.5(11) ?
C21 P1 C11A . . 106.0(9) ?
N1 P1 Pt1 . . 93.47(8) ?
C11B P1 Pt1 . . 121.4(10) ?
C21 P1 Pt1 . . 117.31(10) ?
C11A P1 Pt1 . . 117.7(6) ?
N1 P2 C41 . . 110.98(12) ?
N1 P2 C31 . . 110.86(13) ?
C41 P2 C31 . . 107.74(14) ?
N1 P2 Pt1 . . 93.08(9) ?
C41 P2 Pt1 . . 117.31(10) ?
C31 P2 Pt1 . . 116.09(10) ?
F6 P3 F1 . . 91.14(14) ?
F6 P3 F5 . . 90.24(16) ?
F1 P3 F5 . . 90.30(12) ?
F6 P3 F3 . . 179.34(18) ?
F1 P3 F3 . . 89.15(14) ?
F5 P3 F3 . . 89.16(16) ?
F6 P3 F2 . . 91.09(16) ?
F1 P3 F2 . . 90.39(12) ?
F5 P3 F2 . . 178.49(15) ?
F3 P3 F2 . . 89.51(15) ?
F6 P3 F4 . . 90.00(15) ?
F1 P3 F4 . . 178.76(14) ?
F5 P3 F4 . . 90.20(12) ?
F3 P3 F4 . . 89.72(15) ?
F2 P3 F4 . . 89.08(12) ?
P1 Pt1 P1 3_666 . 180.0000(10) ?
P1 Pt1 P2 3_666 3_666 70.76(3) ?
P1 Pt1 P2 . 3_666 109.24(3) ?
P1 Pt1 P2 3_666 . 109.24(3) ?
P1 Pt1 P2 . . 70.76(3) ?
P2 Pt1 P2 3_666 . 180 ?
Cl1A C01A Cl2A . . 111.5(5) ?
Cl1A C01A H01A . . 109.3 ?
Cl2A C01A H01A . . 109.3 ?
Cl1A C01A H01B . . 109.3 ?
Cl2A C01A H01B . . 109.3 ?
H01A C01A H01B . . 108 ?
Cl2B C01B Cl1B . . 110.9(5) ?
Cl2B C01B H01C . . 109.5 ?
Cl1B C01B H01C . . 109.5 ?
Cl2B C01B H01D . . 109.5 ?
Cl1B C01B H01D . . 109.5 ?
H01C C01B H01D . . 108.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A N1 . 1.480(12) ?
C1A C6A . 1.50(2) ?
C1A C2A . 1.533(10) ?
C1A H1A . 1.00 ?
C2A C3A . 1.529(7) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.540(9) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.508(12) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.51(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A H6A1 . 0.99 ?
C6A H6A2 . 0.99 ?
C1B C2B . 1.46(2) ?
C1B N1 . 1.56(2) ?
C1B C6B . 1.60(5) ?
C1B H1B . 1.00 ?
C2B C3B . 1.528(11) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.514(15) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.52(2) ?
C5B C6B . 1.57(5) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B H6B1 . 0.99 ?
C6B H6B2 . 0.99 ?
C11A C12A . 1.38(3) ?
C11A C16A . 1.40(3) ?
C11A P1 . 1.811(16) ?
C16A C15A . 1.385(15) ?
C16A H16A . 0.95 ?
C15A C14A . 1.384(15) ?
C15A H15A . 0.95 ?
C14A C13A . 1.378(12) ?
C14A H14A . 0.95 ?
C13A C12A . 1.387(12) ?
C13A H13A . 0.95 ?
C12A H12A . 0.95 ?
C11B C16B . 1.37(4) ?
C11B C12B . 1.40(4) ?
C11B P1 . 1.79(3) ?
C12B C13B . 1.383(15) ?
C12B H12B . 0.95 ?
C13B C14B . 1.381(15) ?
C13B H13B . 0.95 ?
C14B C15B . 1.38(2) ?
C14B H14B . 0.95 ?
C15B C16B . 1.39(2) ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C21 C26 . 1.393(4) ?
C21 C22 . 1.400(4) ?
C21 P1 . 1.799(3) ?
C22 C23 . 1.387(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.386(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.386(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.384(4) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C32 . 1.386(4) ?
C31 C36 . 1.398(4) ?
C31 P2 . 1.804(3) ?
C32 C33 . 1.389(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.381(5) ?
C33 H33 . 0.95 ?
C34 C35 . 1.382(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.385(4) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 C46 . 1.385(4) ?
C41 C42 . 1.396(4) ?
C41 P2 . 1.794(3) ?
C42 C43 . 1.379(4) ?
C42 H42 . 0.95 ?
C43 C44 . 1.370(5) ?
C43 H43 . 0.95 ?
C44 C45 . 1.378(5) ?
C44 H44 . 0.95 ?
C45 C46 . 1.382(5) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
N1 P1 . 1.701(3) ?
N1 P2 . 1.706(2) ?
F1 P3 . 1.580(2) ?
F2 P3 . 1.593(2) ?
F3 P3 . 1.591(2) ?
F4 P3 . 1.598(2) ?
F5 P3 . 1.590(2) ?
F6 P3 . 1.564(2) ?
Pt1 P1 . 2.2918(9) y
Pt1 P2 . 2.2999(9) y
Cl1A C01A . 1.747(11) ?
Cl2A C01A . 1.765(11) ?
C01A H01A . 0.99 ?
C01A H01B . 0.99 ?
Cl1B C01B . 1.760(8) ?
Cl2B C01B . 1.757(9) ?
C01B H01C . 0.99 ?
C01B H01D . 0.99 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12A H12A F2 . 0.95 2.45 3.186(11) 134 y
C32 H32 F2 . 0.95 2.47 3.138(4) 127 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1A C2A C3A . . . . 176.4(6) ?
C6A C1A C2A C3A . . . . -54.8(12) ?
C1A C2A C3A C4A . . . . 55.2(8) ?
C2A C3A C4A C5A . . . . -55.4(8) ?
C3A C4A C5A C6A . . . . 54.1(10) ?
N1 C1A C6A C5A . . . . -178.1(9) ?
C2A C1A C6A C5A . . . . 57.1(15) ?
C4A C5A C6A C1A . . . . -56.8(15) ?
N1 C1B C2B C3B . . . . 177.7(9) ?
C6B C1B C2B C3B . . . . 59(2) ?
C1B C2B C3B C4B . . . . -55.3(12) ?
C2B C3B C4B C5B . . . . 53.7(13) ?
C3B C4B C5B C6B . . . . -55(2) ?
C4B C5B C6B C1B . . . . 53(3) ?
C2B C1B C6B C5B . . . . -56(3) ?
N1 C1B C6B C5B . . . . 179.2(18) ?
C12A C11A C16A C15A . . . . 0(2) ?
P1 C11A C16A C15A . . . . -172.2(17) ?
C11A C16A C15A C14A . . . . -2(2) ?
C16A C15A C14A C13A . . . . 2.3(18) ?
C15A C14A C13A C12A . . . . 0.1(16) ?
C16A C11A C12A C13A . . . . 3(2) ?
P1 C11A C12A C13A . . . . 174.0(9) ?
C14A C13A C12A C11A . . . . -2.6(18) ?
C16B C11B C12B C13B . . . . 0(2) ?
P1 C11B C12B C13B . . . . -178.7(16) ?
C11B C12B C13B C14B . . . . -1.0(14) ?
C12B C13B C14B C15B . . . . 3(2) ?
C13B C14B C15B C16B . . . . -4(3) ?
C12B C11B C16B C15B . . . . -1(3) ?
P1 C11B C16B C15B . . . . 178(3) ?
C14B C15B C16B C11B . . . . 3(4) ?
C26 C21 C22 C23 . . . . 0.8(5) ?
P1 C21 C22 C23 . . . . -177.4(3) ?
C21 C22 C23 C24 . . . . -0.9(5) ?
C22 C23 C24 C25 . . . . -0.1(5) ?
C23 C24 C25 C26 . . . . 1.3(5) ?
C24 C25 C26 C21 . . . . -1.4(5) ?
C22 C21 C26 C25 . . . . 0.3(5) ?
P1 C21 C26 C25 . . . . 178.6(2) ?
C36 C31 C32 C33 . . . . -0.4(5) ?
P2 C31 C32 C33 . . . . -171.3(3) ?
C31 C32 C33 C34 . . . . 1.3(5) ?
C32 C33 C34 C35 . . . . -0.9(5) ?
C33 C34 C35 C36 . . . . -0.4(5) ?
C34 C35 C36 C31 . . . . 1.3(5) ?
C32 C31 C36 C35 . . . . -0.9(4) ?
P2 C31 C36 C35 . . . . 170.1(2) ?
C46 C41 C42 C43 . . . . -1.2(4) ?
P2 C41 C42 C43 . . . . 175.1(2) ?
C41 C42 C43 C44 . . . . 0.2(5) ?
C42 C43 C44 C45 . . . . 0.6(5) ?
C43 C44 C45 C46 . . . . -0.5(6) ?
C44 C45 C46 C41 . . . . -0.4(6) ?
C42 C41 C46 C45 . . . . 1.3(5) ?
P2 C41 C46 C45 . . . . -175.2(3) ?
C6A C1A N1 C1B . . . . -101(4) ?
C2A C1A N1 C1B . . . . 23(3) ?
C6A C1A N1 P1 . . . . 94.2(10) ?
C2A C1A N1 P1 . . . . -140.9(5) ?
C6A C1A N1 P2 . . . . -61.2(11) ?
C2A C1A N1 P2 . . . . 63.7(10) ?
C2B C1B N1 C1A . . . . -70(4) ?
C6B C1B N1 C1A . . . . 57(4) ?
C2B C1B N1 P1 . . . . -49.5(17) ?
C6B C1B N1 P1 . . . . 77(2) ?
C2B C1B N1 P2 . . . . 142.5(8) ?
C6B C1B N1 P2 . . . . -90.8(17) ?
C1A N1 P1 C11B . . . . 69.5(12) ?
C1B N1 P1 C11B . . . . 62.4(16) ?
P2 N1 P1 C11B . . . . -128.4(11) ?
C1A N1 P1 C21 . . . . -43.8(5) ?
C1B N1 P1 C21 . . . . -50.9(12) ?
P2 N1 P1 C21 . . . . 118.30(14) ?
C1A N1 P1 C11A . . . . 73.7(9) ?
C1B N1 P1 C11A . . . . 66.6(14) ?
P2 N1 P1 C11A . . . . -124.2(7) ?
C1A N1 P1 Pt1 . . . . -165.0(5) ?
C1B N1 P1 Pt1 . . . . -172.1(12) ?
P2 N1 P1 Pt1 . . . . -2.84(11) ?
C16B C11B P1 N1 . . . . -179.4(19) ?
C12B C11B P1 N1 . . . . -1(2) ?
C16B C11B P1 C21 . . . . -61(2) ?
C12B C11B P1 C21 . . . . 118(2) ?
C16B C11B P1 Pt1 . . . . 73(2) ?
C12B C11B P1 Pt1 . . . . -108.6(18) ?
C26 C21 P1 N1 . . . . -96.5(3) ?
C22 C21 P1 N1 . . . . 81.8(3) ?
C26 C21 P1 C11B . . . . 145.0(15) ?
C22 C21 P1 C11B . . . . -36.7(15) ?
C26 C21 P1 C11A . . . . 143.3(10) ?
C22 C21 P1 C11A . . . . -38.4(10) ?
C26 C21 P1 Pt1 . . . . 9.5(3) ?
C22 C21 P1 Pt1 . . . . -172.2(2) ?
C12A C11A P1 N1 . . . . 17.2(18) ?
C16A C11A P1 N1 . . . . -171.4(12) ?
C12A C11A P1 C21 . . . . 138.0(15) ?
C16A C11A P1 C21 . . . . -50.7(13) ?
C12A C11A P1 Pt1 . . . . -88.4(18) ?
C16A C11A P1 Pt1 . . . . 83.0(13) ?
C1A N1 P2 C41 . . . . 40.3(6) ?
C1B N1 P2 C41 . . . . 53.6(9) ?
P1 N1 P2 C41 . . . . -118.02(14) ?
C1A N1 P2 C31 . . . . -79.4(6) ?
C1B N1 P2 C31 . . . . -66.1(9) ?
P1 N1 P2 C31 . . . . 122.29(14) ?
C1A N1 P2 Pt1 . . . . 161.2(6) ?
C1B N1 P2 Pt1 . . . . 174.5(9) ?
P1 N1 P2 Pt1 . . . . 2.83(11) ?
C46 C41 P2 N1 . . . . 86.4(3) ?
C42 C41 P2 N1 . . . . -89.9(3) ?
C46 C41 P2 C31 . . . . -152.0(2) ?
C42 C41 P2 C31 . . . . 31.6(3) ?
C46 C41 P2 Pt1 . . . . -18.8(3) ?
C42 C41 P2 Pt1 . . . . 164.8(2) ?
C32 C31 P2 N1 . . . . -26.6(3) ?
C36 C31 P2 N1 . . . . 162.4(2) ?
C32 C31 P2 C41 . . . . -148.3(2) ?
C36 C31 P2 C41 . . . . 40.8(3) ?
C32 C31 P2 Pt1 . . . . 77.9(3) ?
C36 C31 P2 Pt1 . . . . -93.1(2) ?
N1 P1 Pt1 P2 . . . 3_666 -177.82(8) ?
C11B P1 Pt1 P2 . . . 3_666 -60.8(19) ?
C21 P1 Pt1 P2 . . . 3_666 65.99(12) ?
C11A P1 Pt1 P2 . . . 3_666 -62.5(12) ?
N1 P1 Pt1 P2 . . . . 2.18(8) ?
C11B P1 Pt1 P2 . . . . 119.2(19) ?
C21 P1 Pt1 P2 . . . . -114.01(12) ?
C11A P1 Pt1 P2 . . . . 117.5(12) ?
N1 P2 Pt1 P1 . . . 3_666 177.83(8) ?
C41 P2 Pt1 P1 . . . 3_666 -66.62(11) ?
C31 P2 Pt1 P1 . . . 3_666 62.78(11) ?
N1 P2 Pt1 P1 . . . . -2.17(8) ?
C41 P2 Pt1 P1 . . . . 113.38(11) ?
C31 P2 Pt1 P1 . . . . -117.22(11) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079338
