#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:28:58 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127622.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_7127622
loop_
_publ_author_name
'Hagui, Wided'
'Cordier, Marie'
'Boixel, Julien'
'Soulé, Jean-François'
_publ_section_title
;
 Access to functionalized luminescent Pt(ii) complexes by
 photoredox-catalyzed Minisci alkylation of 6-aryl-2,2'-bipyridines.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1038
_journal_page_last               1041
_journal_paper_doi               10.1039/d0cc07307e
_journal_volume                  57
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H37 Cl N2 Pt'
_chemical_formula_sum            'C30 H37 Cl N2 Pt'
_chemical_formula_weight         656.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.655(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4262(12)
_cell_length_b                   7.0266(7)
_cell_length_c                   29.895(3)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4994
_cell_measurement_theta_min      2.9783
_cell_measurement_wavelength     0.71073
_cell_volume                     2604.9(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0021697
_diffrn_orient_matrix_UB_12      -0.1220103
_diffrn_orient_matrix_UB_13      -0.0171388
_diffrn_orient_matrix_UB_21      -0.0777168
_diffrn_orient_matrix_UB_22      0.0162667
_diffrn_orient_matrix_UB_23      -0.0101230
_diffrn_orient_matrix_UB_31      0.0214036
_diffrn_orient_matrix_UB_32      0.0714326
_diffrn_orient_matrix_UB_33      -0.0269686
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21123
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.202
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.510
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.031
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+10.3883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5281
_reflns_number_total             5946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc07307e2.cif
_cod_data_source_block           WH194
_cod_depositor_comments
'Adding full bibliography for 7127620--7127626.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127622
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt1 Pt 0.45570(2) 0.22869(2) 0.04190(2) 0.01531(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29442(10) 0.20224(19) 0.07556(4) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.5843(3) 0.2133(6) 0.09619(13) 0.0176(8) Uani 1 1 d . . . . .
N2 N 0.5858(3) 0.2563(5) 0.00852(13) 0.0154(8) Uani 1 1 d . . . . .
C1 C 0.5830(4) 0.1860(7) 0.14117(16) 0.0195(10) Uani 1 1 d . . . . .
C2 C 0.6770(4) 0.1857(8) 0.16874(17) 0.0251(11) Uani 1 1 d . . . . .
H2 H 0.672705 0.165749 0.200001 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7773(4) 0.2139(7) 0.15188(17) 0.0219(10) Uani 1 1 d . . . . .
C4 C 0.7786(4) 0.2359(7) 0.10589(17) 0.0217(10) Uani 1 1 d . . . . .
H4 H 0.845319 0.251421 0.092490 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6825(4) 0.2353(6) 0.07916(16) 0.0162(9) Uani 1 1 d . . . . .
C6 C 0.8831(5) 0.2149(10) 0.18158(19) 0.0355(12) Uani 1 1 d D U . . .
C7A C 0.8646(7) 0.1774(16) 0.2308(3) 0.0398(18) Uani 0.738(8) 1 d . U P A 1
H7A H 0.853652 0.040758 0.235379 0.060 Uiso 0.738(8) 1 calc R U P A 1
H7B H 0.800559 0.247162 0.239170 0.060 Uiso 0.738(8) 1 calc R U P A 1
H7C H 0.927576 0.220079 0.249539 0.060 Uiso 0.738(8) 1 calc R U P A 1
C8A C 0.9269(7) 0.4284(14) 0.1799(3) 0.0443(19) Uani 0.738(8) 1 d . U P A 1
H8A H 1.000315 0.433942 0.193874 0.066 Uiso 0.738(8) 1 calc R U P A 1
H8B H 0.879844 0.512265 0.196105 0.066 Uiso 0.738(8) 1 calc R U P A 1
H8C H 0.927390 0.470040 0.148599 0.066 Uiso 0.738(8) 1 calc R U P A 1
C9A C 0.9619(7) 0.0848(16) 0.1643(3) 0.0476(19) Uani 0.738(8) 1 d . U P A 1
H9A H 0.932148 -0.044441 0.163114 0.071 Uiso 0.738(8) 1 calc R U P A 1
H9B H 1.027875 0.086562 0.184109 0.071 Uiso 0.738(8) 1 calc R U P A 1
H9C H 0.978676 0.124695 0.134135 0.071 Uiso 0.738(8) 1 calc R U P A 1
C7B C 0.874(2) 0.289(5) 0.2268(8) 0.042(3) Uani 0.262(8) 1 d D U P A 2
H7D H 0.935548 0.246422 0.246208 0.064 Uiso 0.262(8) 1 calc R U P A 2
H7E H 0.806921 0.241063 0.238661 0.064 Uiso 0.262(8) 1 calc R U P A 2
H7F H 0.871855 0.428066 0.225952 0.064 Uiso 0.262(8) 1 calc R U P A 2
C8B C 0.9868(18) 0.252(4) 0.1583(8) 0.044(3) Uani 0.262(8) 1 d D U P A 2
H8D H 0.980839 0.372697 0.142047 0.066 Uiso 0.262(8) 1 calc R U P A 2
H8E H 0.998601 0.148262 0.137167 0.066 Uiso 0.262(8) 1 calc R U P A 2
H8F H 1.047754 0.257691 0.180759 0.066 Uiso 0.262(8) 1 calc R U P A 2
C9B C 0.902(2) -0.020(3) 0.1927(8) 0.043(3) Uani 0.262(8) 1 d D U P A 2
H9D H 0.963656 -0.035691 0.214331 0.064 Uiso 0.262(8) 1 calc R U P A 2
H9E H 0.915443 -0.087034 0.164886 0.064 Uiso 0.262(8) 1 calc R U P A 2
H9F H 0.837018 -0.071895 0.205172 0.064 Uiso 0.262(8) 1 calc R U P A 2
C10 C 0.4750(4) 0.1561(7) 0.16050(17) 0.0213(10) Uani 1 1 d . . . . .
H10 H 0.425841 0.100597 0.136122 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4255(5) 0.3462(8) 0.1738(2) 0.0307(12) Uani 1 1 d . . . . .
H11A H 0.475056 0.409420 0.196428 0.037 Uiso 1 1 calc R U . . .
H11B H 0.418142 0.429790 0.147138 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3164(5) 0.3234(10) 0.1928(2) 0.0394(15) Uani 1 1 d . . . . .
H12A H 0.263071 0.285393 0.168363 0.047 Uiso 1 1 calc R U . . .
H12B H 0.293373 0.447486 0.204594 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3169(5) 0.1752(11) 0.2302(2) 0.0456(17) Uani 1 1 d . . . . .
H13A H 0.358899 0.224568 0.256914 0.055 Uiso 1 1 calc R U . . .
H13B H 0.242005 0.153184 0.238451 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3652(5) -0.0116(10) 0.2161(2) 0.0409(16) Uani 1 1 d . . . . .
H14A H 0.318170 -0.069112 0.191726 0.049 Uiso 1 1 calc R U . . .
H14B H 0.368929 -0.100698 0.241777 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4773(5) 0.0166(9) 0.19994(18) 0.0298(12) Uani 1 1 d . . . . .
H15A H 0.506294 -0.107383 0.190522 0.036 Uiso 1 1 calc R U . . .
H15B H 0.525715 0.066275 0.224833 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6827(4) 0.2558(7) 0.03035(17) 0.0193(10) Uani 1 1 d . . . . .
C17 C 0.7746(4) 0.2712(7) 0.00579(17) 0.0202(10) Uani 1 1 d . . . . .
H17 H 0.843941 0.274228 0.021159 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7660(4) 0.2822(7) -0.04076(17) 0.0191(10) Uani 1 1 d . . . . .
C19 C 0.6619(4) 0.2859(7) -0.06145(16) 0.0186(9) Uani 1 1 d . . . . .
H19 H 0.652471 0.297914 -0.093109 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5727(4) 0.2724(6) -0.03640(17) 0.0184(10) Uani 1 1 d . . . . .
C21 C 0.8675(4) 0.2871(7) -0.06704(17) 0.0215(10) Uani 1 1 d . . . . .
C22 C 0.9426(4) 0.1252(8) -0.05019(18) 0.0269(12) Uani 1 1 d . . . . .
H22A H 0.967412 0.149105 -0.018918 0.040 Uiso 1 1 calc R U . . .
H22B H 1.004888 0.118952 -0.068657 0.040 Uiso 1 1 calc R U . . .
H22C H 0.903421 0.004107 -0.052229 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9254(5) 0.4782(8) -0.0589(2) 0.0319(13) Uani 1 1 d . . . . .
H23A H 0.882431 0.580307 -0.073511 0.048 Uiso 1 1 calc R U . . .
H23B H 0.996353 0.473382 -0.071422 0.048 Uiso 1 1 calc R U . . .
H23C H 0.934358 0.502904 -0.026630 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8409(4) 0.2628(9) -0.11749(18) 0.0321(13) Uani 1 1 d . . . . .
H24A H 0.804852 0.140318 -0.123093 0.048 Uiso 1 1 calc R U . . .
H24B H 0.907689 0.266577 -0.133222 0.048 Uiso 1 1 calc R U . . .
H24C H 0.793176 0.366137 -0.128406 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4578(4) 0.2689(6) -0.05291(16) 0.0160(9) Uani 1 1 d . . . . .
C26 C 0.3839(4) 0.2495(6) -0.01917(16) 0.0178(9) Uani 1 1 d . . . . .
C27 C 0.2740(4) 0.2447(7) -0.03337(18) 0.0233(11) Uani 1 1 d . . . . .
H27 H 0.221354 0.230317 -0.011912 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2413(4) 0.2611(7) -0.07884(19) 0.0263(11) Uani 1 1 d . . . . .
H28 H 0.166662 0.258828 -0.087876 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3162(4) 0.2805(8) -0.11090(18) 0.0251(11) Uani 1 1 d . . . . .
H29 H 0.292738 0.290772 -0.141676 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4250(4) 0.2848(7) -0.09813(18) 0.0228(10) Uani 1 1 d . . . . .
H30 H 0.476790 0.298531 -0.119953 0.027 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 C26 82.04(18) . . ?
N2 Pt1 N1 78.31(16) . . ?
C26 Pt1 N1 160.34(18) . . ?
N2 Pt1 Cl1 175.14(12) . . ?
C26 Pt1 Cl1 93.16(14) . . ?
N1 Pt1 Cl1 106.49(11) . . ?
C1 N1 C5 117.0(4) . . ?
C1 N1 Pt1 132.9(3) . . ?
C5 N1 Pt1 110.1(3) . . ?
C16 N2 C20 122.5(4) . . ?
C16 N2 Pt1 119.9(3) . . ?
C20 N2 Pt1 117.6(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 C10 117.7(4) . . ?
C2 C1 C10 120.5(4) . . ?
C1 C2 C3 121.7(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 116.4(5) . . ?
C4 C3 C6 120.6(5) . . ?
C2 C3 C6 123.0(5) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C16 116.2(4) . . ?
C4 C5 C16 120.9(4) . . ?
C7B C6 C8B 118.9(15) . . ?
C9A C6 C7A 112.3(7) . . ?
C9A C6 C3 111.2(6) . . ?
C7B C6 C3 114.8(11) . . ?
C8B C6 C3 117.0(10) . . ?
C7A C6 C3 112.3(5) . . ?
C9A C6 C8A 109.8(7) . . ?
C7A C6 C8A 105.4(6) . . ?
C3 C6 C8A 105.4(5) . . ?
C7B C6 C9B 100.5(16) . . ?
C8B C6 C9B 98.3(15) . . ?
C3 C6 C9B 102.1(9) . . ?
C6 C7A H7A 109.5 . . ?
C6 C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C6 C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C6 C8A H8A 109.5 . . ?
C6 C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C6 C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C6 C9A H9A 109.5 . . ?
C6 C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C6 C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C6 C7B H7D 109.5 . . ?
C6 C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C6 C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C6 C8B H8D 109.5 . . ?
C6 C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C6 C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C6 C9B H9D 109.5 . . ?
C6 C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C6 C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C1 C10 C15 114.2(4) . . ?
C1 C10 C11 111.1(4) . . ?
C15 C10 C11 110.2(4) . . ?
C1 C10 H10 107.0 . . ?
C15 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C12 C11 C10 112.9(5) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 112.6(5) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 111.7(5) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.3(5) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C10 110.8(5) . . ?
C14 C15 H15A 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N2 C16 C17 119.0(5) . . ?
N2 C16 C5 115.4(4) . . ?
C17 C16 C5 125.6(5) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 117.0(4) . . ?
C17 C18 C21 120.1(4) . . ?
C19 C18 C21 122.9(4) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N2 C20 C19 119.7(5) . . ?
N2 C20 C25 112.6(4) . . ?
C19 C20 C25 127.7(5) . . ?
C18 C21 C24 111.7(4) . . ?
C18 C21 C23 109.4(4) . . ?
C24 C21 C23 108.8(4) . . ?
C18 C21 C22 108.6(4) . . ?
C24 C21 C22 109.2(4) . . ?
C23 C21 C22 109.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 122.6(4) . . ?
C30 C25 C20 122.6(4) . . ?
C26 C25 C20 114.8(4) . . ?
C27 C26 C25 116.7(5) . . ?
C27 C26 Pt1 130.3(4) . . ?
C25 C26 Pt1 112.9(3) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 119.1(5) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?
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
Pt1 N2 1.963(4) . ?
Pt1 C26 1.986(5) . ?
Pt1 N1 2.206(4) . ?
Pt1 Cl1 2.3065(12) . ?
N1 C1 1.359(6) . ?
N1 C5 1.361(6) . ?
N2 C16 1.333(6) . ?
N2 C20 1.347(6) . ?
C1 C2 1.386(7) . ?
C1 C10 1.509(7) . ?
C2 C3 1.387(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(7) . ?
C3 C6 1.539(7) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 C16 1.466(7) . ?
C6 C9A 1.458(11) . ?
C6 C7B 1.46(2) . ?
C6 C8B 1.53(2) . ?
C6 C7A 1.528(10) . ?
C6 C8A 1.598(11) . ?
C6 C9B 1.69(2) . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10 C15 1.532(7) . ?
C10 C11 1.534(8) . ?
C10 H10 1.0000 . ?
C11 C12 1.511(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.515(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.401(7) . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(7) . ?
C18 C21 1.528(7) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9500 . ?
C20 C25 1.481(7) . ?
C21 C24 1.533(7) . ?
C21 C23 1.536(7) . ?
C21 C22 1.536(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.391(7) . ?
C25 C26 1.413(7) . ?
C26 C27 1.405(7) . ?
C27 C28 1.398(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
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
C5 N1 C1 C2 1.8(7) . . . . ?
Pt1 N1 C1 C2 -178.8(4) . . . . ?
C5 N1 C1 C10 -178.4(4) . . . . ?
Pt1 N1 C1 C10 1.1(7) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C10 C1 C2 C3 -179.7(5) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C1 C2 C3 C6 179.9(5) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C6 C3 C4 C5 -179.9(5) . . . . ?
C1 N1 C5 C4 -1.8(7) . . . . ?
Pt1 N1 C5 C4 178.6(4) . . . . ?
C1 N1 C5 C16 177.3(4) . . . . ?
Pt1 N1 C5 C16 -2.3(5) . . . . ?
C3 C4 C5 N1 -0.1(7) . . . . ?
C3 C4 C5 C16 -179.1(5) . . . . ?
C4 C3 C6 C9A -50.0(9) . . . . ?
C2 C3 C6 C9A 128.0(7) . . . . ?
C4 C3 C6 C7B 149.5(15) . . . . ?
C2 C3 C6 C7B -32.5(17) . . . . ?
C4 C3 C6 C8B 3.2(15) . . . . ?
C2 C3 C6 C8B -178.8(13) . . . . ?
C4 C3 C6 C7A -176.7(6) . . . . ?
C2 C3 C6 C7A 1.2(9) . . . . ?
C4 C3 C6 C8A 69.0(7) . . . . ?
C2 C3 C6 C8A -113.0(6) . . . . ?
C4 C3 C6 C9B -102.8(10) . . . . ?
C2 C3 C6 C9B 75.2(10) . . . . ?
N1 C1 C10 C15 144.8(5) . . . . ?
C2 C1 C10 C15 -35.3(7) . . . . ?
N1 C1 C10 C11 -89.8(6) . . . . ?
C2 C1 C10 C11 90.1(6) . . . . ?
C1 C10 C11 C12 179.2(5) . . . . ?
C15 C10 C11 C12 -53.2(6) . . . . ?
C10 C11 C12 C13 50.9(7) . . . . ?
C11 C12 C13 C14 -51.3(8) . . . . ?
C12 C13 C14 C15 55.0(7) . . . . ?
C13 C14 C15 C10 -58.2(7) . . . . ?
C1 C10 C15 C14 -177.6(5) . . . . ?
C11 C10 C15 C14 56.5(6) . . . . ?
C20 N2 C16 C17 -0.5(7) . . . . ?
Pt1 N2 C16 C17 178.5(3) . . . . ?
C20 N2 C16 C5 -179.4(4) . . . . ?
Pt1 N2 C16 C5 -0.5(5) . . . . ?
N1 C5 C16 N2 2.0(6) . . . . ?
C4 C5 C16 N2 -178.9(4) . . . . ?
N1 C5 C16 C17 -176.9(4) . . . . ?
C4 C5 C16 C17 2.2(7) . . . . ?
N2 C16 C17 C18 -1.6(7) . . . . ?
C5 C16 C17 C18 177.3(4) . . . . ?
C16 C17 C18 C19 2.9(7) . . . . ?
C16 C17 C18 C21 -176.4(4) . . . . ?
C17 C18 C19 C20 -2.2(7) . . . . ?
C21 C18 C19 C20 177.0(4) . . . . ?
C16 N2 C20 C19 1.1(7) . . . . ?
Pt1 N2 C20 C19 -177.9(3) . . . . ?
C16 N2 C20 C25 179.8(4) . . . . ?
Pt1 N2 C20 C25 0.8(5) . . . . ?
C18 C19 C20 N2 0.3(7) . . . . ?
C18 C19 C20 C25 -178.2(4) . . . . ?
C17 C18 C21 C24 169.7(5) . . . . ?
C19 C18 C21 C24 -9.5(7) . . . . ?
C17 C18 C21 C23 -69.8(6) . . . . ?
C19 C18 C21 C23 111.0(5) . . . . ?
C17 C18 C21 C22 49.2(6) . . . . ?
C19 C18 C21 C22 -130.0(5) . . . . ?
N2 C20 C25 C30 179.5(4) . . . . ?
C19 C20 C25 C30 -1.9(7) . . . . ?
N2 C20 C25 C26 0.0(6) . . . . ?
C19 C20 C25 C26 178.6(5) . . . . ?
C30 C25 C26 C27 0.7(7) . . . . ?
C20 C25 C26 C27 -179.8(4) . . . . ?
C30 C25 C26 Pt1 179.7(4) . . . . ?
C20 C25 C26 Pt1 -0.7(5) . . . . ?
C25 C26 C27 C28 -0.8(7) . . . . ?
Pt1 C26 C27 C28 -179.6(4) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C25 0.2(8) . . . . ?
C26 C25 C30 C29 -0.4(7) . . . . ?
C20 C25 C30 C29 -179.9(4) . . . . ?
