#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:11:17 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135401.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_4135401
loop_
_publ_author_name
'Gangadharappa, Sathish Chatnahalli'
'Maisuls, Iván'
'Schwab, Dominik A.'
'Kösters, Jutta'
'Doltsinis, Nikos L.'
'Strassert, Cristian A.'
_publ_section_title
;
 Compensation of Hybridization Defects in Phosphorescent Complexes with
 Pnictogen-Based Ligands-A Structural, Photophysical, and Theoretical
 Case-Study with Predictive Character.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21353
_journal_page_last               21367
_journal_paper_doi               10.1021/jacs.0c09467
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C35.5 H36 Cl N7 Pt Sb'
_chemical_formula_weight         913.00
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.7090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.3367(14)
_cell_length_b                   15.1157(8)
_cell_length_c                   19.6084(10)
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.69
_cell_volume                     7237.9(7)
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'APEX2 v2012.2-0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52487
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.125
_diffrn_reflns_theta_min         2.485
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    4.716
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.486
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         10625
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0222P)²+78.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9635
_reflns_number_total             10625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Ve23_sadC2c_a_[tBu_Sb].cif
_cod_data_source_block           Ve23_sadC2c_a
_cod_depositor_comments
'Adding full bibliography for 4135398--4135402.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C35.50 H36 Cl N7 Pt Sb'
_cod_database_code               4135401
_shelx_shelxl_version_number     2014/7
_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   0.332
_shelx_estimated_absorpt_t_max   0.650
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
N1 N 0.23968(15) 0.4497(2) 0.3628(2) 0.0232(7) Uani 1 1 d . . . A 6
N2 N 0.25672(17) 0.5282(2) 0.3474(2) 0.0266(7) Uani 1 1 d . . . A 6
C3 C 0.2099(2) 0.5731(3) 0.3111(2) 0.0284(9) Uani 1 1 d . . . A 6
N4 N 0.16390(17) 0.5288(2) 0.3016(2) 0.0293(8) Uani 1 1 d . . . A 6
C5 C 0.18485(19) 0.4509(3) 0.3355(2) 0.0259(8) Uani 1 1 d . . . A 6
C6 C 0.15862(18) 0.3689(3) 0.3429(2) 0.0260(8) Uani 1 1 d . . . A 6
N7 N 0.19663(15) 0.3051(2) 0.37419(18) 0.0222(6) Uani 1 1 d . . . A 6
C8 C 0.10468(19) 0.3508(3) 0.3222(2) 0.0276(8) Uani 1 1 d . . . A 6
H8 H 0.0774 0.3953 0.3009 0.033 Uiso 1 1 calc R U . A 6
C9 C 0.0911(2) 0.2649(3) 0.3334(3) 0.0313(9) Uani 1 1 d . . . A 6
H9 H 0.0540 0.2512 0.3202 0.038 Uiso 1 1 calc R U . A 6
C10 C 0.13045(18) 0.1988(3) 0.3634(2) 0.0263(8) Uani 1 1 d . . . A 6
H10 H 0.1205 0.1402 0.3694 0.032 Uiso 1 1 calc R U . A 6
C11 C 0.18496(17) 0.2206(3) 0.3845(2) 0.0215(7) Uani 1 1 d . . . A 6
C12 C 0.23372(17) 0.1663(2) 0.4157(2) 0.0214(7) Uani 1 1 d . . . A 6
N13 N 0.23872(15) 0.0784(2) 0.4223(2) 0.0239(7) Uani 1 1 d . . . A 6
C14 C 0.29356(18) 0.0675(3) 0.4475(2) 0.0244(8) Uani 1 1 d . . . A 6
N15 N 0.32166(15) 0.1432(2) 0.45641(19) 0.0236(7) Uani 1 1 d . . . A 6
N16 N 0.28241(14) 0.2070(2) 0.43543(18) 0.0207(6) Uani 1 1 d . . . A 6
C17 C 0.2110(2) 0.6682(3) 0.2862(3) 0.0333(10) Uani 1 1 d . . . A 6
C18 C 0.2612(3) 0.6859(4) 0.2759(4) 0.0500(15) Uani 1 1 d . . . A 6
H18A H 0.2939 0.6770 0.3246 0.075 Uiso 1 1 calc R U . A 6
H18B H 0.2604 0.7470 0.2587 0.075 Uiso 1 1 calc R U . A 6
H18C H 0.2622 0.6451 0.2376 0.075 Uiso 1 1 calc R U . A 6
C19 C 0.2084(4) 0.7283(4) 0.3470(4) 0.078(3) Uani 1 1 d . . . A 6
H19A H 0.2402 0.7169 0.3962 0.117 Uiso 1 1 calc R U . A 6
H19B H 0.1747 0.7163 0.3514 0.117 Uiso 1 1 calc R U . A 6
H19C H 0.2088 0.7903 0.3326 0.117 Uiso 1 1 calc R U . A 6
C20 C 0.1597(3) 0.6852(4) 0.2097(4) 0.0532(16) Uani 1 1 d . . . A 6
H20A H 0.1597 0.7467 0.1940 0.080 Uiso 1 1 calc R U . A 6
H20B H 0.1267 0.6742 0.2162 0.080 Uiso 1 1 calc R U . A 6
H20C H 0.1601 0.6454 0.1705 0.080 Uiso 1 1 calc R U . A 6
C21 C 0.3200(2) -0.0224(3) 0.4569(3) 0.0304(9) Uani 1 1 d . . . A 6
C22 C 0.3817(3) -0.0148(4) 0.5058(5) 0.066(2) Uani 1 1 d . . . A 6
H22A H 0.3970 0.0252 0.4811 0.100 Uiso 1 1 calc R U . A 6
H22B H 0.3985 -0.0734 0.5117 0.100 Uiso 1 1 calc R U . A 6
H22C H 0.3892 0.0086 0.5562 0.100 Uiso 1 1 calc R U . A 6
C23 C 0.3084(3) -0.0569(3) 0.3774(3) 0.0453(13) Uani 1 1 d . . . A 6
H23A H 0.2688 -0.0612 0.3455 0.068 Uiso 1 1 calc R U . A 6
H23B H 0.3251 -0.1154 0.3822 0.068 Uiso 1 1 calc R U . A 6
H23C H 0.3240 -0.0159 0.3536 0.068 Uiso 1 1 calc R U . A 6
C24 C 0.2950(3) -0.0859(3) 0.4934(3) 0.0428(13) Uani 1 1 d . . . A 6
H24A H 0.3029 -0.0647 0.5446 0.064 Uiso 1 1 calc R U . A 6
H24B H 0.3108 -0.1450 0.4972 0.064 Uiso 1 1 calc R U . A 6
H24C H 0.2553 -0.0887 0.4618 0.064 Uiso 1 1 calc R U . A 6
Pt25 Pt 0.27576(2) 0.33586(2) 0.40796(2) 0.01889(5) Uani 1 1 d . . . A 6
Sb26 Sb 0.37114(2) 0.39359(2) 0.44831(2) 0.02037(6) Uani 1 1 d . . . A 6
C27 C 0.38134(17) 0.5223(3) 0.4955(2) 0.0228(7) Uani 1 1 d . . . A 6
C28 C 0.3520(2) 0.5469(3) 0.5347(3) 0.0317(9) Uani 1 1 d . . . A 6
H28 H 0.3288 0.5055 0.5426 0.038 Uiso 1 1 calc R U . A 6
C29 C 0.3569(2) 0.6330(3) 0.5623(3) 0.0390(11) Uani 1 1 d . . . A 6
H29 H 0.3374 0.6500 0.5899 0.047 Uiso 1 1 calc R U . A 6
C30 C 0.3898(2) 0.6937(3) 0.5501(3) 0.0341(10) Uani 1 1 d . . . A 6
H30 H 0.3930 0.7521 0.5696 0.041 Uiso 1 1 calc R U . A 6
C31 C 0.4180(2) 0.6696(3) 0.5093(3) 0.0317(9) Uani 1 1 d . . . A 6
H31 H 0.4399 0.7118 0.4997 0.038 Uiso 1 1 calc R U . A 6
C32 C 0.41423(19) 0.5831(3) 0.4825(3) 0.0284(8) Uani 1 1 d . . . A 6
H32 H 0.4341 0.5659 0.4554 0.034 Uiso 1 1 calc R U . A 6
C33 C 0.39273(17) 0.4170(3) 0.3586(2) 0.0214(7) Uani 1 1 d . . . A 6
C34 C 0.35651(18) 0.4624(3) 0.2938(2) 0.0259(8) Uani 1 1 d . . . A 6
H34 H 0.3219 0.4808 0.2893 0.031 Uiso 1 1 calc R U . A 6
C35 C 0.3708(2) 0.4809(3) 0.2359(3) 0.0318(9) Uani 1 1 d . . . A 6
H35 H 0.3460 0.5116 0.1914 0.038 Uiso 1 1 calc R U . A 6
C36 C 0.4215(2) 0.4542(4) 0.2430(3) 0.0359(10) Uani 1 1 d . . . A 6
H36 H 0.4316 0.4672 0.2036 0.043 Uiso 1 1 calc R U . A 6
C37 C 0.4575(2) 0.4086(3) 0.3074(3) 0.0332(9) Uani 1 1 d . . . A 6
H37 H 0.4921 0.3903 0.3120 0.040 Uiso 1 1 calc R U . A 6
C38 C 0.44295(18) 0.3897(3) 0.3654(2) 0.0277(8) Uani 1 1 d . . . A 6
H38 H 0.4675 0.3581 0.4095 0.033 Uiso 1 1 calc R U . A 6
C39 C 0.44105(18) 0.3248(3) 0.5272(2) 0.0252(8) Uani 1 1 d . . . A 6
C40 C 0.48352(19) 0.3699(3) 0.5873(2) 0.0298(9) Uani 1 1 d . . . A 6
H40 H 0.4807 0.4317 0.5936 0.036 Uiso 1 1 calc R U . A 6
C41 C 0.5298(2) 0.3239(4) 0.6375(3) 0.0388(11) Uani 1 1 d . . . A 6
H41 H 0.5582 0.3542 0.6788 0.047 Uiso 1 1 calc R U . A 6
C42 C 0.5349(2) 0.2346(4) 0.6278(3) 0.0388(11) Uani 1 1 d . . . A 6
H42 H 0.5671 0.2039 0.6614 0.047 Uiso 1 1 calc R U . A 6
C43 C 0.4927(2) 0.1897(3) 0.5687(3) 0.0387(11) Uani 1 1 d . . . A 6
H43 H 0.4961 0.1280 0.5626 0.046 Uiso 1 1 calc R U . A 6
C44 C 0.44580(19) 0.2336(3) 0.5185(3) 0.0305(9) Uani 1 1 d . . . A 6
H44 H 0.4171 0.2022 0.4785 0.037 Uiso 1 1 calc R U . A 6
C3L C 0.029(5) 0.534(3) 0.186(5) 0.156(19) Uiso 0.158(8) 1 d D U P B 3
Cl5L Cl 0.0418(11) 0.5403(18) 0.1058(16) 0.134(10) Uiso 0.158(8) 1 d D U P B 3
Cl6L Cl 0.007(2) 0.638(3) 0.202(3) 0.269(19) Uiso 0.158(8) 1 d D U P B 3
C4L C 0.004(3) 0.554(3) 0.185(7) 0.21(2) Uiso 0.212(7) 1 d D U P C 4
Cl7L Cl 0.0572(7) 0.4938(11) 0.1790(10) 0.121(6) Uiso 0.212(7) 1 d D U P C 4
Cl8L Cl 0.0047(8) 0.6588(11) 0.1469(12) 0.133(7) Uiso 0.212(7) 1 d D U P C 4
C2L C 0.052(2) 0.543(9) 0.2320(16) 0.16(2) Uiso 0.131(7) 1 d D U P D 2
Cl3L Cl 0.0000 0.497(3) 0.2500 0.32(2) Uiso 0.262(13) 2 d DS U P D 2
Cl4L Cl 0.0287(8) 0.5625(14) 0.1338(11) 0.084(6) Uiso 0.131(7) 1 d D U P D 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'
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'
Sb Sb -0.5866 1.5461 '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
C5 N1 N2 109.3(3) . . ?
C5 N1 Pt25 115.6(3) . . ?
N2 N1 Pt25 134.9(3) . . ?
C3 N2 N1 102.8(4) . . ?
N2 C3 N4 115.3(4) . . ?
N2 C3 C17 120.0(4) . . ?
N4 C3 C17 124.7(4) . . ?
C5 N4 C3 101.6(4) . . ?
N1 C5 N4 111.1(4) . . ?
N1 C5 C6 116.9(4) . . ?
N4 C5 C6 131.8(4) . . ?
N7 C6 C8 120.0(4) . . ?
N7 C6 C5 109.8(4) . . ?
C8 C6 C5 130.3(4) . . ?
C6 N7 C11 124.0(4) . . ?
C6 N7 Pt25 118.6(3) . . ?
C11 N7 Pt25 117.4(3) . . ?
C6 C8 C9 117.8(4) . . ?
C6 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.4(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N7 C11 C10 118.1(4) . . ?
N7 C11 C12 111.4(4) . . ?
C10 C11 C12 130.5(4) . . ?
N13 C12 N16 112.3(4) . . ?
N13 C12 C11 129.8(4) . . ?
N16 C12 C11 117.6(3) . . ?
C12 N13 C14 101.8(3) . . ?
N15 C14 N13 114.5(4) . . ?
N15 C14 C21 122.4(4) . . ?
N13 C14 C21 122.8(4) . . ?
C14 N15 N16 103.7(3) . . ?
C12 N16 N15 107.7(3) . . ?
C12 N16 Pt25 113.9(3) . . ?
N15 N16 Pt25 137.1(3) . . ?
C18 C17 C3 111.2(4) . . ?
C18 C17 C19 111.4(5) . . ?
C3 C17 C19 107.3(4) . . ?
C18 C17 C20 109.1(5) . . ?
C3 C17 C20 109.2(4) . . ?
C19 C17 C20 108.6(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 C22 110.0(4) . . ?
C14 C21 C24 109.4(4) . . ?
C22 C21 C24 110.7(5) . . ?
C14 C21 C23 108.2(4) . . ?
C22 C21 C23 109.2(5) . . ?
C24 C21 C23 109.3(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 . . ?
N1 Pt25 N16 158.23(14) . . ?
N1 Pt25 N7 78.95(14) . . ?
N16 Pt25 N7 79.52(14) . . ?
N1 Pt25 Sb26 94.40(10) . . ?
N16 Pt25 Sb26 107.22(10) . . ?
N7 Pt25 Sb26 173.09(10) . . ?
C39 Sb26 C27 103.51(16) . . ?
C39 Sb26 C33 101.05(16) . . ?
C27 Sb26 C33 100.25(15) . . ?
C39 Sb26 Pt25 121.87(11) . . ?
C27 Sb26 Pt25 111.73(12) . . ?
C33 Sb26 Pt25 115.61(11) . . ?
C32 C27 C28 120.6(4) . . ?
C32 C27 Sb26 119.8(3) . . ?
C28 C27 Sb26 119.5(3) . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 119.7(4) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C38 C33 C34 120.3(4) . . ?
C38 C33 Sb26 120.3(3) . . ?
C34 C33 Sb26 119.4(3) . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 119.7(4) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C44 C39 C40 119.5(4) . . ?
C44 C39 Sb26 119.8(3) . . ?
C40 C39 Sb26 120.7(3) . . ?
C41 C40 C39 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.7(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C39 119.4(4) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
Cl5L C3L Cl6L 109.6(14) . . ?
C3L Cl6L Cl6L 112.1(19) . 2 ?
Cl7L C4L Cl8L 106.3(12) . . ?
Cl3L C2L Cl4L 111.0(13) . . ?
C2L Cl3L C2L 133(10) . 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
N1 C5 1.346(6) . ?
N1 N2 1.358(4) . ?
N1 Pt25 1.982(3) . ?
N2 C3 1.336(6) . ?
C3 N4 1.363(6) . ?
C3 C17 1.522(6) . ?
N4 C5 1.347(5) . ?
C5 C6 1.472(6) . ?
C6 N7 1.347(5) . ?
C6 C8 1.370(6) . ?
N7 C11 1.353(5) . ?
N7 Pt25 2.012(4) . ?
C8 C9 1.395(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.447(6) . ?
C12 N13 1.336(5) . ?
C12 N16 1.356(5) . ?
N13 C14 1.361(6) . ?
C14 N15 1.346(5) . ?
C14 C21 1.510(6) . ?
N15 N16 1.361(5) . ?
N16 Pt25 2.008(3) . ?
C17 C18 1.499(8) . ?
C17 C19 1.526(7) . ?
C17 C20 1.546(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.525(8) . ?
C21 C24 1.530(7) . ?
C21 C23 1.537(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 . ?
Pt25 Sb26 2.5163(3) . ?
Sb26 C39 2.114(4) . ?
Sb26 C27 2.119(4) . ?
Sb26 C33 2.121(4) . ?
C27 C32 1.387(6) . ?
C27 C28 1.389(6) . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.382(6) . ?
C33 C34 1.391(6) . ?
C34 C35 1.386(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.403(6) . ?
C39 C40 1.404(6) . ?
C40 C41 1.392(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C3L Cl5L 1.761(13) . ?
C3L Cl6L 1.763(13) . ?
Cl6L Cl6L 2.08(8) 2 ?
C4L Cl7L 1.747(13) . ?
C4L Cl8L 1.755(13) . ?
C2L Cl3L 1.759(14) . ?
C2L Cl4L 1.760(13) . ?
Cl3L C2L 1.759(14) 2 ?
