#------------------------------------------------------------------------------
#$Date: 2022-02-15 23:52:52 +0100 (mar 15 de feb de 2022) $
#$Revision: 272973 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/97/7129713.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_7129713
loop_
_publ_author_name
'Horiuchi, Shinnosuke'
'Hiroiwa, Hirotaka'
'Sakuda, Eri'
'Arikawa, Yasuhiro'
'Umakoshi, Keisuke'
_publ_section_title
;
 An Asymmetric Pt Diimine Acetylide Complex Providing Unique Luminescent
 Multinuclear Sandwich Complexes with Cu Salts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07108D
_journal_year                    2022
_chemical_formula_moiety         'C70 H62 Br4 Cl4 Cu4 F10 N4 Pt2'
_chemical_formula_sum            'C70 H62 Br4 Cl4 Cu4 F10 N4 Pt2'
_chemical_formula_weight         2255.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.292(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.834(4)
_cell_length_b                   11.079(3)
_cell_length_c                   27.470(8)
_cell_measurement_reflns_used    8962
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.72
_cell_volume                     3595.6(19)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        DTREK
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38502
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.208
_diffrn_reflns_theta_min         1.916
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.470
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, hexane'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.93
_refine_diff_density_min         -2.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0574P)²+17.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8163
_reflns_number_total             9594
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1cc07108d2.cif
_cod_data_source_block           2068b
_cod_original_cell_volume        3595.9(19)
_cod_database_code               7129713
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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_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 0.64170(2) 0.50383(2) 0.43770(2) 0.01429(8) Uani 1 1 d . . . . .
Br1 Br 0.95076(6) 0.42433(6) 0.44093(3) 0.02163(15) Uani 1 1 d . . . . .
Br2 Br 1.07810(6) 0.73754(6) 0.43113(3) 0.02387(16) Uani 1 1 d . . . . .
Cu1 Cu 0.90082(7) 0.63700(7) 0.43560(3) 0.01806(17) Uani 1 1 d . . . . .
Cu2 Cu 0.84873(7) 0.42176(8) 0.51465(3) 0.02263(19) Uani 1 1 d . . . . .
N101 N 0.5385(4) 0.3543(5) 0.43776(19) 0.0152(10) Uani 1 1 d . . . . .
C102 C 0.4954(5) 0.3176(6) 0.3932(2) 0.0154(12) Uani 1 1 d . . . . .
C103 C 0.4204(5) 0.2222(6) 0.3877(2) 0.0183(13) Uani 1 1 d . . . . .
H103 H 0.392862 0.198004 0.355989 0.022 Uiso 1 1 calc R U . . .
C104 C 0.3852(5) 0.1610(6) 0.4288(2) 0.0177(13) Uani 1 1 d . . . . .
C105 C 0.4277(5) 0.2034(6) 0.4738(2) 0.0180(13) Uani 1 1 d . . . . .
H105 H 0.403839 0.166652 0.502757 0.022 Uiso 1 1 calc R U . . .
C106 C 0.5032(5) 0.2970(6) 0.4774(2) 0.0168(12) Uani 1 1 d . . . . .
H106 H 0.531613 0.322380 0.508782 0.020 Uiso 1 1 calc R U . . .
C107 C 0.3021(6) 0.0546(6) 0.4250(2) 0.0197(13) Uani 1 1 d . . . . .
C108 C 0.2996(7) -0.0032(7) 0.3736(3) 0.0268(16) Uani 1 1 d . . . . .
H10A H 0.275617 0.057329 0.349088 0.032 Uiso 1 1 calc R U . . .
H10B H 0.375360 -0.032515 0.367062 0.032 Uiso 1 1 calc R U . . .
H10C H 0.246155 -0.070826 0.372057 0.032 Uiso 1 1 calc R U . . .
C109 C 0.1830(6) 0.1031(7) 0.4349(3) 0.0280(16) Uani 1 1 d . . . . .
H10D H 0.160944 0.164896 0.410675 0.034 Uiso 1 1 calc R U . . .
H10E H 0.128295 0.036621 0.432670 0.034 Uiso 1 1 calc R U . . .
H10F H 0.184293 0.138431 0.467636 0.034 Uiso 1 1 calc R U . . .
C110 C 0.3397(6) -0.0421(6) 0.4621(3) 0.0217(14) Uani 1 1 d . . . . .
H10G H 0.286694 -0.110094 0.459645 0.026 Uiso 1 1 calc R U . . .
H10H H 0.415735 -0.070349 0.455303 0.026 Uiso 1 1 calc R U . . .
H10I H 0.340890 -0.008071 0.495006 0.026 Uiso 1 1 calc R U . . .
N111 N 0.5971(5) 0.4875(5) 0.3642(2) 0.0143(10) Uani 1 1 d . . . . .
C112 C 0.5352(5) 0.3877(6) 0.3519(2) 0.0168(12) Uani 1 1 d . . . . .
C113 C 0.5125(5) 0.3570(6) 0.3038(2) 0.0188(13) Uani 1 1 d . . . . .
H113 H 0.470233 0.285864 0.296310 0.023 Uiso 1 1 calc R U . . .
C114 C 0.5492(5) 0.4267(6) 0.2660(2) 0.0181(13) Uani 1 1 d . . . . .
C115 C 0.6099(6) 0.5309(6) 0.2792(3) 0.0207(14) Uani 1 1 d . . . . .
H115 H 0.635304 0.583503 0.254760 0.025 Uiso 1 1 calc R U . . .
C116 C 0.6328(6) 0.5571(6) 0.3278(2) 0.0197(13) Uani 1 1 d . . . . .
H116 H 0.675621 0.627408 0.336061 0.024 Uiso 1 1 calc R U . . .
C117 C 0.5287(6) 0.3887(7) 0.2124(2) 0.0244(15) Uani 1 1 d . . . . .
C118 C 0.6291(7) 0.3090(8) 0.1992(3) 0.0319(18) Uani 1 1 d . . . . .
H11A H 0.635111 0.239584 0.221271 0.038 Uiso 1 1 calc R U . . .
H11B H 0.616804 0.280493 0.165504 0.038 Uiso 1 1 calc R U . . .
H11C H 0.699124 0.356220 0.202290 0.038 Uiso 1 1 calc R U . . .
C119 C 0.4176(7) 0.3131(8) 0.2059(3) 0.0298(17) Uani 1 1 d . . . . .
H11D H 0.422344 0.243580 0.227990 0.036 Uiso 1 1 calc R U . . .
H11E H 0.352901 0.363510 0.213541 0.036 Uiso 1 1 calc R U . . .
H11F H 0.407809 0.284784 0.172145 0.036 Uiso 1 1 calc R U . . .
C120 C 0.5200(7) 0.4960(7) 0.1780(3) 0.0289(17) Uani 1 1 d . . . . .
H12G H 0.506906 0.467207 0.144408 0.035 Uiso 1 1 calc R U . . .
H12H H 0.456796 0.547548 0.186520 0.035 Uiso 1 1 calc R U . . .
H12I H 0.590543 0.542330 0.180856 0.035 Uiso 1 1 calc R U . . .
C121 C 0.7304(5) 0.6544(6) 0.4325(2) 0.0156(12) Uani 1 1 d . . . . .
C122 C 0.7696(6) 0.7558(6) 0.4284(2) 0.0195(13) Uani 1 1 d . . . . .
C123 C 0.7715(6) 0.8862(6) 0.4211(2) 0.0177(13) Uani 1 1 d . . . . .
C124 C 0.8571(6) 0.9584(7) 0.4420(3) 0.0238(14) Uani 1 1 d . . . . .
H124 H 0.919634 0.922569 0.459778 0.029 Uiso 1 1 calc R U . . .
C125 C 0.8511(6) 1.0849(7) 0.4368(3) 0.0285(16) Uani 1 1 d . . . . .
H125 H 0.908387 1.134473 0.451971 0.034 Uiso 1 1 calc R U . . .
C126 C 0.7615(7) 1.1369(7) 0.4096(3) 0.0326(18) Uani 1 1 d . . . . .
H126 H 0.757252 1.222009 0.405779 0.039 Uiso 1 1 calc R U . . .
C127 C 0.6788(7) 1.0638(8) 0.3882(3) 0.0351(19) Uani 1 1 d . . . . .
H127 H 0.618324 1.099584 0.369084 0.042 Uiso 1 1 calc R U . . .
C128 C 0.6814(6) 0.9393(7) 0.3938(3) 0.0274(16) Uani 1 1 d . . . . .
H128 H 0.622568 0.890719 0.379196 0.033 Uiso 1 1 calc R U . . .
C129 C 0.6858(6) 0.4940(6) 0.5077(3) 0.0183(13) Uani 1 1 d . . . . .
C130 C 0.7079(6) 0.4788(6) 0.5514(3) 0.0204(14) Uani 1 1 d . . . . .
C131 C 0.7039(6) 0.4596(7) 0.6031(3) 0.0223(14) Uani 1 1 d . . . . .
C132 C 0.6485(6) 0.3620(6) 0.6221(3) 0.0211(14) Uani 1 1 d . . . . .
F132 F 0.5897(4) 0.2855(4) 0.59175(16) 0.0353(11) Uani 1 1 d . . . . .
C133 C 0.6458(6) 0.3391(7) 0.6718(3) 0.0251(15) Uani 1 1 d . . . . .
F133 F 0.5886(5) 0.2437(4) 0.68782(18) 0.0424(13) Uani 1 1 d . . . . .
C134 C 0.7022(7) 0.4174(8) 0.7035(3) 0.0303(17) Uani 1 1 d . . . . .
F134 F 0.7023(5) 0.3941(6) 0.75184(17) 0.0478(14) Uani 1 1 d . . . . .
C135 C 0.7591(7) 0.5150(8) 0.6867(3) 0.0293(17) Uani 1 1 d . . . . .
F135 F 0.8112(4) 0.5914(6) 0.71863(17) 0.0460(14) Uani 1 1 d . . . . .
C136 C 0.7601(6) 0.5361(7) 0.6373(3) 0.0243(15) Uani 1 1 d . . . . .
F136 F 0.8152(4) 0.6325(4) 0.62220(16) 0.0328(10) Uani 1 1 d . . . . .
C1 C 0.9238(10) 0.4382(13) 0.3048(4) 0.064(2) Uani 1 1 d . U . . .
H1A H 0.899745 0.504286 0.326195 0.076 Uiso 1 1 calc R U . . .
H1B H 1.001535 0.413635 0.315864 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8253(3) 0.3074(3) 0.30817(10) 0.0584(7) Uani 1 1 d . U . . .
Cl2 Cl 0.9209(3) 0.4881(3) 0.24327(11) 0.0592(7) Uani 1 1 d . 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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
C129 Pt1 C121 90.3(3) . . ?
C129 Pt1 N101 94.5(2) . . ?
C121 Pt1 N101 174.3(2) . . ?
C129 Pt1 N111 171.8(2) . . ?
C121 Pt1 N111 96.3(2) . . ?
N101 Pt1 N111 79.2(2) . . ?
Cu2 Br1 Cu1 86.01(4) . . ?
Cu1 Br2 Cu2 85.00(4) . 3_766 ?
C121 Cu1 C122 35.1(3) . . ?
C121 Cu1 Br2 146.22(19) . . ?
C122 Cu1 Br2 111.2(2) . . ?
C121 Cu1 Br1 109.47(19) . . ?
C122 Cu1 Br1 144.4(2) . . ?
Br2 Cu1 Br1 104.13(4) . . ?
C129 Cu2 C130 34.1(3) . . ?
C129 Cu2 Br1 115.0(2) . . ?
C130 Cu2 Br1 148.2(2) . . ?
C129 Cu2 Br2 128.9(2) . 3_766 ?
C130 Cu2 Br2 100.8(2) . 3_766 ?
Br1 Cu2 Br2 110.11(4) . 3_766 ?
C106 N101 C102 118.0(5) . . ?
C106 N101 Pt1 126.3(4) . . ?
C102 N101 Pt1 115.5(4) . . ?
N101 C102 C103 122.1(6) . . ?
N101 C102 C112 114.5(6) . . ?
C103 C102 C112 123.4(6) . . ?
C102 C103 C104 120.0(6) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 116.4(6) . . ?
C105 C104 C107 121.1(6) . . ?
C103 C104 C107 122.4(6) . . ?
C106 C105 C104 121.4(6) . . ?
C106 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
N101 C106 C105 122.1(6) . . ?
N101 C106 H106 119.0 . . ?
C105 C106 H106 119.0 . . ?
C110 C107 C104 109.5(5) . . ?
C110 C107 C109 111.1(6) . . ?
C104 C107 C109 107.9(6) . . ?
C110 C107 C108 107.9(6) . . ?
C104 C107 C108 110.9(6) . . ?
C109 C107 C108 109.5(6) . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C107 C109 H10D 109.5 . . ?
C107 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C107 C110 H10G 109.5 . . ?
C107 C110 H10H 109.5 . . ?
H10G C110 H10H 109.5 . . ?
C107 C110 H10I 109.5 . . ?
H10G C110 H10I 109.5 . . ?
H10H C110 H10I 109.5 . . ?
C116 N111 C112 118.0(6) . . ?
C116 N111 Pt1 126.9(4) . . ?
C112 N111 Pt1 114.7(4) . . ?
N111 C112 C113 120.8(6) . . ?
N111 C112 C102 115.5(6) . . ?
C113 C112 C102 123.7(6) . . ?
C112 C113 C114 122.1(6) . . ?
C112 C113 H113 119.0 . . ?
C114 C113 H113 119.0 . . ?
C113 C114 C115 116.4(6) . . ?
C113 C114 C117 121.8(6) . . ?
C115 C114 C117 121.8(6) . . ?
C116 C115 C114 119.7(6) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
N111 C116 C115 123.0(6) . . ?
N111 C116 H116 118.5 . . ?
C115 C116 H116 118.5 . . ?
C120 C117 C114 112.5(6) . . ?
C120 C117 C118 109.1(6) . . ?
C114 C117 C118 107.6(6) . . ?
C120 C117 C119 108.8(6) . . ?
C114 C117 C119 110.0(6) . . ?
C118 C117 C119 108.7(6) . . ?
C117 C118 H11A 109.5 . . ?
C117 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C117 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C117 C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C117 C120 H12G 109.5 . . ?
C117 C120 H12H 109.5 . . ?
H12G C120 H12H 109.5 . . ?
C117 C120 H12I 109.5 . . ?
H12G C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
C122 C121 Pt1 170.3(5) . . ?
C122 C121 Cu1 73.1(4) . . ?
Pt1 C121 Cu1 116.6(3) . . ?
C121 C122 C123 158.6(7) . . ?
C121 C122 Cu1 71.9(4) . . ?
C123 C122 Cu1 129.5(5) . . ?
C124 C123 C128 119.7(6) . . ?
C124 C123 C122 121.9(6) . . ?
C128 C123 C122 118.3(6) . . ?
C123 C124 C125 119.9(7) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C125 C124 120.0(7) . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C127 C126 C125 119.3(7) . . ?
C127 C126 H126 120.4 . . ?
C125 C126 H126 120.4 . . ?
C126 C127 C128 121.8(8) . . ?
C126 C127 H127 119.1 . . ?
C128 C127 H127 119.1 . . ?
C127 C128 C123 119.2(7) . . ?
C127 C128 H128 120.4 . . ?
C123 C128 H128 120.4 . . ?
C130 C129 Pt1 174.4(6) . . ?
C130 C129 Cu2 73.4(4) . . ?
Pt1 C129 Cu2 107.6(3) . . ?
C129 C130 C131 165.8(7) . . ?
C129 C130 Cu2 72.5(5) . . ?
C131 C130 Cu2 120.2(5) . . ?
C132 C131 C136 115.8(7) . . ?
C132 C131 C130 122.2(7) . . ?
C136 C131 C130 121.9(7) . . ?
F132 C132 C131 119.6(6) . . ?
F132 C132 C133 116.8(7) . . ?
C131 C132 C133 123.5(7) . . ?
F133 C133 C134 121.6(7) . . ?
F133 C133 C132 120.4(7) . . ?
C134 C133 C132 118.0(7) . . ?
F134 C134 C135 120.7(8) . . ?
F134 C134 C133 118.3(8) . . ?
C135 C134 C133 121.0(7) . . ?
F135 C135 C134 119.6(7) . . ?
F135 C135 C136 120.4(8) . . ?
C134 C135 C136 119.9(7) . . ?
F136 C136 C135 118.4(7) . . ?
F136 C136 C131 119.9(7) . . ?
C135 C136 C131 121.7(8) . . ?
Cl2 C1 Cl1 108.1(6) . . ?
Cl2 C1 H1A 110.1 . . ?
Cl1 C1 H1A 110.1 . . ?
Cl2 C1 H1B 110.1 . . ?
Cl1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
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 C129 1.967(7) . ?
Pt1 C121 1.981(6) . ?
Pt1 N101 2.059(5) . ?
Pt1 N111 2.066(5) . ?
Br1 Cu2 2.4168(12) . ?
Br1 Cu1 2.4317(13) . ?
Br2 Cu1 2.3848(12) . ?
Br2 Cu2 2.4363(12) 3_766 ?
Cu1 C121 2.023(6) . ?
Cu1 C122 2.037(7) . ?
Cu2 C129 2.086(7) . ?
Cu2 C130 2.095(7) . ?
N101 C106 1.347(8) . ?
N101 C102 1.362(8) . ?
C102 C103 1.383(9) . ?
C102 C112 1.473(9) . ?
C103 C104 1.401(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.391(9) . ?
C104 C107 1.535(9) . ?
C105 C106 1.369(9) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C110 1.526(10) . ?
C107 C109 1.547(10) . ?
C107 C108 1.550(10) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 H10G 0.9800 . ?
C110 H10H 0.9800 . ?
C110 H10I 0.9800 . ?
N111 C116 1.349(9) . ?
N111 C112 1.358(8) . ?
C112 C113 1.376(9) . ?
C113 C114 1.385(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.397(9) . ?
C114 C117 1.536(9) . ?
C115 C116 1.378(10) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C120 1.518(10) . ?
C117 C118 1.540(11) . ?
C117 C119 1.560(10) . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C121 C122 1.223(9) . ?
C122 C123 1.459(9) . ?
C123 C124 1.390(10) . ?
C123 C128 1.397(10) . ?
C124 C125 1.410(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.387(11) . ?
C125 H125 0.9500 . ?
C126 C127 1.375(12) . ?
C126 H126 0.9500 . ?
C127 C128 1.389(11) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.226(10) . ?
C130 C131 1.438(10) . ?
C131 C132 1.383(11) . ?
C131 C136 1.404(10) . ?
C132 F132 1.353(8) . ?
C132 C133 1.390(10) . ?
C133 F133 1.343(9) . ?
C133 C134 1.376(11) . ?
C134 F134 1.352(8) . ?
C134 C135 1.367(12) . ?
C135 F135 1.343(9) . ?
C135 C136 1.379(11) . ?
C136 F136 1.330(9) . ?
C1 Cl2 1.778(11) . ?
C1 Cl1 1.866(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
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
C106 N101 C102 C103 -2.1(9) . . . . ?
Pt1 N101 C102 C103 -176.8(5) . . . . ?
C106 N101 C102 C112 177.9(6) . . . . ?
Pt1 N101 C102 C112 3.2(7) . . . . ?
N101 C102 C103 C104 1.0(10) . . . . ?
C112 C102 C103 C104 -179.1(6) . . . . ?
C102 C103 C104 C105 1.2(10) . . . . ?
C102 C103 C104 C107 179.9(6) . . . . ?
C103 C104 C105 C106 -2.3(10) . . . . ?
C107 C104 C105 C106 178.9(6) . . . . ?
C102 N101 C106 C105 1.0(9) . . . . ?
Pt1 N101 C106 C105 175.0(5) . . . . ?
C104 C105 C106 N101 1.3(10) . . . . ?
C105 C104 C107 C110 -41.4(9) . . . . ?
C103 C104 C107 C110 139.9(7) . . . . ?
C105 C104 C107 C109 79.7(8) . . . . ?
C103 C104 C107 C109 -99.0(7) . . . . ?
C105 C104 C107 C108 -160.4(6) . . . . ?
C103 C104 C107 C108 20.9(9) . . . . ?
C116 N111 C112 C113 1.7(9) . . . . ?
Pt1 N111 C112 C113 -171.4(5) . . . . ?
C116 N111 C112 C102 -178.0(6) . . . . ?
Pt1 N111 C112 C102 8.9(7) . . . . ?
N101 C102 C112 N111 -8.1(8) . . . . ?
C103 C102 C112 N111 172.0(6) . . . . ?
N101 C102 C112 C113 172.2(6) . . . . ?
C103 C102 C112 C113 -7.7(10) . . . . ?
N111 C112 C113 C114 -1.2(10) . . . . ?
C102 C112 C113 C114 178.5(6) . . . . ?
C112 C113 C114 C115 -0.6(10) . . . . ?
C112 C113 C114 C117 176.9(6) . . . . ?
C113 C114 C115 C116 1.9(10) . . . . ?
C117 C114 C115 C116 -175.6(6) . . . . ?
C112 N111 C116 C115 -0.4(10) . . . . ?
Pt1 N111 C116 C115 171.7(5) . . . . ?
C114 C115 C116 N111 -1.4(11) . . . . ?
C113 C114 C117 C120 151.3(7) . . . . ?
C115 C114 C117 C120 -31.3(10) . . . . ?
C113 C114 C117 C118 -88.5(8) . . . . ?
C115 C114 C117 C118 88.9(8) . . . . ?
C113 C114 C117 C119 29.8(9) . . . . ?
C115 C114 C117 C119 -152.8(7) . . . . ?
Cu1 C121 C122 C123 176.0(19) . . . . ?
C121 C122 C123 C124 150.3(17) . . . . ?
Cu1 C122 C123 C124 -34.6(10) . . . . ?
C121 C122 C123 C128 -27(2) . . . . ?
Cu1 C122 C123 C128 148.1(6) . . . . ?
C128 C123 C124 C125 1.8(10) . . . . ?
C122 C123 C124 C125 -175.4(6) . . . . ?
C123 C124 C125 C126 -2.0(11) . . . . ?
C124 C125 C126 C127 0.5(11) . . . . ?
C125 C126 C127 C128 1.2(13) . . . . ?
C126 C127 C128 C123 -1.3(12) . . . . ?
C124 C123 C128 C127 -0.3(11) . . . . ?
C122 C123 C128 C127 177.1(7) . . . . ?
Cu2 C129 C130 C131 -155(3) . . . . ?
C129 C130 C131 C132 56(3) . . . . ?
Cu2 C130 C131 C132 -96.8(7) . . . . ?
C129 C130 C131 C136 -127(3) . . . . ?
Cu2 C130 C131 C136 80.5(8) . . . . ?
C136 C131 C132 F132 178.3(6) . . . . ?
C130 C131 C132 F132 -4.3(10) . . . . ?
C136 C131 C132 C133 0.7(10) . . . . ?
C130 C131 C132 C133 178.1(7) . . . . ?
F132 C132 C133 F133 1.2(10) . . . . ?
C131 C132 C133 F133 178.8(6) . . . . ?
F132 C132 C133 C134 -178.2(6) . . . . ?
C131 C132 C133 C134 -0.6(11) . . . . ?
F133 C133 C134 F134 2.2(11) . . . . ?
C132 C133 C134 F134 -178.4(6) . . . . ?
F133 C133 C134 C135 -179.3(7) . . . . ?
C132 C133 C134 C135 0.1(11) . . . . ?
F134 C134 C135 F135 -3.1(11) . . . . ?
C133 C134 C135 F135 178.5(7) . . . . ?
F134 C134 C135 C136 178.7(7) . . . . ?
C133 C134 C135 C136 0.2(12) . . . . ?
F135 C135 C136 F136 1.0(11) . . . . ?
C134 C135 C136 F136 179.3(7) . . . . ?
F135 C135 C136 C131 -178.3(7) . . . . ?
C134 C135 C136 C131 -0.1(11) . . . . ?
C132 C131 C136 F136 -179.7(6) . . . . ?
C130 C131 C136 F136 2.9(10) . . . . ?
C132 C131 C136 C135 -0.4(10) . . . . ?
C130 C131 C136 C135 -177.8(7) . . . . ?
