#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:05:45 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295189 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/25/1572572.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_1572572
loop_
_publ_author_name
'Ota, Seiya'
'Soto, Miguel A.'
'Patrick, Brian O.'
'Kamal, Saeid'
'Lelj, Francesco'
'MacLachlan, Mark J.'
_publ_section_title
;
 π-Extended ligands with dual-binding behavior: hindered rotation
 unlocks unexpected reactivity in cyclometalated Pt complexes.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14644
_journal_page_last               14650
_journal_paper_doi               10.1039/d4sc04799k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C38 H24 Cl2 N2 Pt, 0.331(C H2 Cl2), 0.25[], 0.125[], 0.125[]'
_chemical_formula_sum            'C38.33 H24.66 Cl2.66 N2 Pt'
_chemical_formula_weight         802.73
_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
_audit_creation_date             2024-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2024-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.571(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.839(3)
_cell_length_b                   19.399(3)
_cell_length_c                   16.667(2)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.16
_cell_volume                     6962.8(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            105825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         1.239
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.263
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.6980.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       needle
_exptl_crystal_F_000             3135
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         7.635
_refine_diff_density_min         -6.032
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         17243
_refine_ls_number_restraints     882
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0831
_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)+298.2174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12393
_reflns_number_total             17243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04799k2.cif
_cod_data_source_block           mm574_sq_sq_sq
_cod_depositor_comments
'Adding full bibliography for 1572565--1572572.cif.'
_cod_database_code               1572572
_shelx_shelxl_version_number     2019/1
_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_max   0.848
_shelx_estimated_absorpt_t_min   0.203
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9390(8)
 0.0610(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 Cl6-C77 \\sim Cl5-C77
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C47A)=Sof(C52A)=Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(H50A)=Sof(C49A)=
 Sof(H49A)=Sof(C48A)=Sof(H48A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H55A)=1-FVAR(1)
 Sof(C47)=Sof(C52)=Sof(C51)=Sof(H51)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=
 Sof(C48)=Sof(H48)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H55)=FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C77)=Sof(H77A)=Sof(H77B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46), C51(H51), C50(H50),
  C49(H49), C48(H48), C51A(H51A), C50A(H50A), C49A(H49A), C48A(H48A), C53(H53),
 C53A(H53A), C55(H55A), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
 C61(H61), C64(H64), C65(H65), C66(H66), C68(H68), C70(H70), C71(H71), C72(H72),
  C73(H73)
6.c Fitted hexagon refined as free rotating group:
 C47(C52,C51,C50,C49,C48), C47A(C52A,C51A,C50A,C49A,C48A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id ANTIPtIV56
_olex2_submission_special_instructions 'No special instructions were received'
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 1.42637(2) 0.74662(3) 0.46573(2) 0.02563(11) Uani 1 1 d . . . . .
Cl1 Cl 1.34871(16) 0.67242(19) 0.38484(18) 0.0376(7) Uani 1 1 d . . . . .
Cl2 Cl 1.48067(16) 0.64528(18) 0.53162(19) 0.0368(7) Uani 1 1 d . . . . .
N1 N 1.4683(4) 0.7482(5) 0.3666(5) 0.0217(17) Uani 1 1 d . . . . .
N2 N 1.3777(5) 0.7460(6) 0.5608(5) 0.0276(19) Uani 1 1 d . . . . .
C1 C 1.5008(6) 0.6931(7) 0.3460(7) 0.032(2) Uani 1 1 d . . . . .
H1 H 1.506594 0.654610 0.381741 0.038 Uiso 1 1 calc R U . . .
C2 C 1.5256(7) 0.6908(8) 0.2751(8) 0.039(3) Uani 1 1 d . . . . .
H2 H 1.547820 0.651650 0.261146 0.046 Uiso 1 1 calc R U . . .
C3 C 1.5167(6) 0.7479(7) 0.2258(7) 0.032(2) Uani 1 1 d . . . . .
H3 H 1.535948 0.749241 0.178737 0.038 Uiso 1 1 calc R U . . .
C4 C 1.4815(6) 0.8027(7) 0.2415(8) 0.033(2) Uani 1 1 d . . . . .
H4 H 1.473656 0.839827 0.203980 0.040 Uiso 1 1 calc R U . . .
C5 C 1.4565(6) 0.8030(6) 0.3161(7) 0.027(2) Uani 1 1 d . . . . .
C6 C 1.4108(6) 0.8509(7) 0.3397(7) 0.029(2) Uani 1 1 d . . . . .
C7 C 1.3852(6) 0.9105(7) 0.2941(7) 0.031(2) Uani 1 1 d . . . . .
C8 C 1.4143(7) 0.9442(7) 0.2368(8) 0.039(3) Uani 1 1 d . . . . .
H8 H 1.455742 0.932297 0.232129 0.047 Uiso 1 1 calc R U . . .
C9 C 1.3829(7) 0.9964(7) 0.1851(9) 0.043(3) Uani 1 1 d . . . . .
C10 C 1.4081(8) 1.0239(9) 0.1188(10) 0.051(3) Uani 1 1 d . . . . .
H10 H 1.448547 1.010152 0.111273 0.061 Uiso 1 1 calc R U . . .
C11 C 1.3767(9) 1.0688(9) 0.0665(12) 0.063(4) Uani 1 1 d . . . . .
H11 H 1.395357 1.086610 0.023324 0.076 Uiso 1 1 calc R U . . .
C12 C 1.3160(9) 1.0900(10) 0.0746(13) 0.069(5) Uani 1 1 d . . . . .
H12 H 1.293168 1.120101 0.035715 0.083 Uiso 1 1 calc R U . . .
C13 C 1.2903(9) 1.0663(9) 0.1404(12) 0.062(4) Uani 1 1 d . . . . .
H13 H 1.250468 1.082149 0.147804 0.075 Uiso 1 1 calc R U . . .
C14 C 1.3233(7) 1.0178(7) 0.1974(10) 0.043(3) Uani 1 1 d . . . . .
C15 C 1.2976(7) 0.9908(8) 0.2622(10) 0.045(3) Uani 1 1 d . . . . .
H15 H 1.259794 1.009307 0.273968 0.054 Uiso 1 1 calc R U . . .
C16 C 1.3265(6) 0.9368(7) 0.3099(8) 0.035(2) Uani 1 1 d . . . . .
C17 C 1.2987(6) 0.9070(7) 0.3739(8) 0.036(2) Uani 1 1 d . . . . .
H17 H 1.260287 0.925099 0.384107 0.043 Uiso 1 1 calc R U . . .
C18 C 1.3249(6) 0.8545(7) 0.4203(8) 0.036(3) Uani 1 1 d . . . . .
H18 H 1.304989 0.835459 0.461699 0.043 Uiso 1 1 calc R U . . .
C19 C 1.3829(7) 0.8280(7) 0.4061(7) 0.035(2) Uani 1 1 d . . . . .
C20 C 1.3508(6) 0.6850(7) 0.5748(7) 0.033(2) Uani 1 1 d . . . . .
H20 H 1.352415 0.647755 0.538219 0.039 Uiso 1 1 calc R U . . .
C21 C 1.3210(7) 0.6760(8) 0.6414(8) 0.041(3) Uani 1 1 d . . . . .
H21 H 1.302782 0.633210 0.652003 0.049 Uiso 1 1 calc R U . . .
C22 C 1.3190(6) 0.7327(8) 0.6916(7) 0.038(3) Uani 1 1 d . . . . .
H22 H 1.299905 0.728043 0.738542 0.046 Uiso 1 1 calc R U . . .
C23 C 1.3430(7) 0.7935(9) 0.6763(8) 0.041(3) Uani 1 1 d . . . . .
H23 H 1.339951 0.831694 0.711048 0.050 Uiso 1 1 calc R U . . .
C24 C 1.3729(6) 0.8007(7) 0.6086(7) 0.034(2) Uani 1 1 d . . . . .
C25 C 1.4018(7) 0.8670(8) 0.5939(8) 0.040(2) Uani 1 1 d . . . . .
C26 C 1.3735(8) 0.9259(8) 0.6179(9) 0.048(3) Uani 1 1 d . . . . .
H26 H 1.333040 0.922765 0.631408 0.058 Uiso 1 1 calc R U . . .
C27 C 1.4043(8) 0.9912(9) 0.6228(9) 0.052(3) Uani 1 1 d . . . . .
H27 H 1.383346 1.031695 0.635544 0.062 Uiso 1 1 calc R U . . .
C28 C 1.4621(8) 0.9946(9) 0.6094(10) 0.052(3) Uani 1 1 d . . . . .
H28 H 1.483329 1.037397 0.616845 0.062 Uiso 1 1 calc R U . . .
C29 C 1.4937(7) 0.9364(8) 0.5842(9) 0.043(3) Uani 1 1 d . . . . .
C30 C 1.5550(8) 0.9407(9) 0.5720(10) 0.050(3) Uani 1 1 d . . . . .
H30 H 1.576872 0.982915 0.582695 0.060 Uiso 1 1 calc R U . . .
C31 C 1.5854(7) 0.8839(8) 0.5441(10) 0.046(3) Uani 1 1 d . . . . .
C32 C 1.6492(8) 0.8889(9) 0.5360(13) 0.066(5) Uani 1 1 d . . . . .
H32 H 1.671160 0.930811 0.548722 0.079 Uiso 1 1 calc R U . . .
C33 C 1.6784(8) 0.8336(9) 0.5099(13) 0.062(5) Uani 1 1 d . . . . .
H33 H 1.720997 0.837008 0.505042 0.074 Uiso 1 1 calc R U . . .
C34 C 1.6468(7) 0.7714(8) 0.4900(11) 0.050(4) Uani 1 1 d . . . . .
H34 H 1.668245 0.733006 0.472646 0.061 Uiso 1 1 calc R U . . .
C35 C 1.5849(6) 0.7656(7) 0.4954(8) 0.036(3) Uani 1 1 d . . . . .
H35 H 1.564070 0.723193 0.481595 0.044 Uiso 1 1 calc R U . . .
C36 C 1.5517(6) 0.8214(7) 0.5209(8) 0.035(2) Uani 1 1 d . . . . .
C37 C 1.4865(6) 0.8207(7) 0.5292(6) 0.027(2) Uani 1 1 d . . . . .
C38 C 1.4604(7) 0.8715(7) 0.5689(7) 0.036(2) Uani 1 1 d . . . . .
Pt2 Pt 1.08685(2) 0.75972(3) 0.51949(3) 0.03605(14) Uani 1 1 d . . . . .
Cl3 Cl 1.03582(19) 0.86345(19) 0.5656(2) 0.0447(8) Uani 1 1 d . . . . .
Cl4 Cl 1.1680(2) 0.8317(2) 0.4772(2) 0.0521(10) Uani 1 1 d . . . . .
N3 N 1.1340(4) 0.7560(6) 0.6358(6) 0.0283(19) Uani 1 1 d . . . . .
N4 N 1.0445(5) 0.7608(6) 0.4021(6) 0.033(2) Uani 1 1 d . . . . .
C39 C 1.0147(7) 0.8180(8) 0.3674(9) 0.043(3) Uani 1 1 d . . . . .
H39 H 1.011496 0.857239 0.400573 0.052 Uiso 1 1 calc R U . . .
C40 C 0.9891(9) 0.8209(9) 0.2860(9) 0.053(4) Uani 1 1 d . . . . .
H40 H 0.969449 0.861499 0.262384 0.063 Uiso 1 1 calc R U . . .
C41 C 0.9932(8) 0.7619(9) 0.2402(9) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.973004 0.760135 0.185175 0.056 Uiso 1 1 calc R U . . .
C42 C 1.0258(7) 0.7070(9) 0.2737(8) 0.045(3) Uani 1 1 d . . . . .
H42 H 1.030857 0.668350 0.240524 0.054 Uiso 1 1 calc R U . . .
C43 C 1.0521(7) 0.7057(8) 0.3555(8) 0.040(3) Uani 1 1 d . . . . .
C44 C 1.0973(7) 0.6550(7) 0.3980(8) 0.038(2) Uani 1 1 d . . . . .
C45 C 1.1204(7) 0.5941(8) 0.3654(9) 0.042(3) Uani 1 1 d . . . . .
C46 C 1.0917(8) 0.5599(8) 0.2932(9) 0.046(3) Uani 1 1 d . . . . .
H46 H 1.054599 0.578063 0.262561 0.055 Uiso 1 1 calc R U . A 2
C47 C 1.1207(14) 0.5076(15) 0.2460(18) 0.055(8) Uani 0.48(3) 1 d G . P B 1
C52 C 1.1811(14) 0.4890(14) 0.2790(16) 0.058(8) Uani 0.48(3) 1 d G . P B 1
C51 C 1.2143(11) 0.4449(17) 0.236(2) 0.079(14) Uani 0.48(3) 1 d G . P B 1
H51 H 1.255589 0.432116 0.258941 0.094 Uiso 0.48(3) 1 calc R U P B 1
C50 C 1.1871(14) 0.4194(18) 0.161(2) 0.091(17) Uani 0.48(3) 1 d G . P B 1
H50 H 1.209764 0.389228 0.131850 0.109 Uiso 0.48(3) 1 calc R U P B 1
C49 C 1.1267(14) 0.4380(17) 0.1280(17) 0.070(11) Uani 0.48(3) 1 d G . P B 1
H49 H 1.108062 0.420614 0.076399 0.085 Uiso 0.48(3) 1 calc R U P B 1
C48 C 1.0935(12) 0.4821(17) 0.1706(19) 0.056(8) Uani 0.48(3) 1 d G . P B 1
H48 H 1.052182 0.494888 0.148039 0.067 Uiso 0.48(3) 1 calc R U P B 1
C47A C 1.1169(12) 0.5019(12) 0.2680(15) 0.045(6) Uani 0.52(3) 1 d G . P B 2
C52A C 1.1661(12) 0.4679(13) 0.3154(13) 0.054(8) Uani 0.52(3) 1 d G . P B 2
C51A C 1.1900(12) 0.4080(13) 0.2867(14) 0.063(11) Uani 0.52(3) 1 d G . P B 2
H51A H 1.223648 0.384814 0.319046 0.076 Uiso 0.52(3) 1 calc R U P B 2
C50A C 1.1646(12) 0.3821(11) 0.2107(14) 0.065(11) Uani 0.52(3) 1 d G . P B 2
H50A H 1.180856 0.341182 0.191083 0.078 Uiso 0.52(3) 1 calc R U P B 2
C49A C 1.1153(11) 0.4161(12) 0.1633(12) 0.049(7) Uani 0.52(3) 1 d G . P B 2
H49A H 1.097917 0.398365 0.111392 0.058 Uiso 0.52(3) 1 calc R U P B 2
C48A C 1.0914(11) 0.4760(13) 0.1920(14) 0.051(8) Uani 0.52(3) 1 d G . P B 2
H48A H 1.057769 0.499182 0.159663 0.061 Uiso 0.52(3) 1 calc R U P B 2
C53 C 1.208(2) 0.514(2) 0.357(3) 0.058(9) Uani 0.48(3) 1 d . . P B 1
H53 H 1.245592 0.493314 0.383022 0.070 Uiso 0.48(3) 1 calc R U P B 1
C53A C 1.1928(18) 0.498(2) 0.390(2) 0.055(9) Uani 0.52(3) 1 d . . P B 2
H53A H 1.227016 0.476796 0.422895 0.066 Uiso 0.52(3) 1 calc R U P B 2
C54 C 1.1827(17) 0.5676(17) 0.398(2) 0.037(6) Uani 0.48(3) 1 d . . P B 1
C54A C 1.1692(15) 0.559(2) 0.414(2) 0.038(6) Uani 0.52(3) 1 d . . P B 2
C55 C 1.2062(8) 0.5928(9) 0.4819(11) 0.054(4) Uani 1 1 d . . . . .
H55A H 1.246837 0.577111 0.503448 0.065 Uiso 0.52(3) 1 calc R U P B 2
H55 H 1.240008 0.569501 0.513911 0.065 Uiso 0.48(3) 1 calc R U P B 1
C56 C 1.1803(7) 0.6486(8) 0.5141(10) 0.044(3) Uani 1 1 d . . . . .
H56 H 1.200503 0.666929 0.564449 0.052 Uiso 1 1 calc R U . . .
C57 C 1.1251(6) 0.6795(8) 0.4755(8) 0.037(2) Uani 1 1 d . . . . .
C58 C 1.1624(7) 0.8140(8) 0.6669(9) 0.042(3) Uani 1 1 d . . . . .
H58 H 1.160396 0.853817 0.633479 0.050 Uiso 1 1 calc R U . . .
C59 C 1.1947(6) 0.8178(9) 0.7460(9) 0.042(3) Uani 1 1 d . . . . .
H59 H 1.216388 0.858581 0.765023 0.050 Uiso 1 1 calc R U . . .
C60 C 1.1946(7) 0.7616(9) 0.7964(9) 0.046(3) Uani 1 1 d . . . . .
H60 H 1.214611 0.763435 0.851502 0.055 Uiso 1 1 calc R U . . .
C61 C 1.1651(7) 0.7030(9) 0.7651(9) 0.045(3) Uani 1 1 d . . . . .
H61 H 1.164854 0.663652 0.799003 0.054 Uiso 1 1 calc R U . . .
C62 C 1.1351(7) 0.6999(8) 0.6838(8) 0.040(3) Uani 1 1 d . . . . .
C63 C 1.1054(7) 0.6344(8) 0.6514(9) 0.042(3) Uani 1 1 d . . . . .
C64 C 1.1303(8) 0.5730(9) 0.6850(11) 0.053(3) Uani 1 1 d . . . . .
H64 H 1.169461 0.573671 0.719864 0.063 Uiso 1 1 calc R U . . .
C65 C 1.0991(9) 0.5098(10) 0.6689(12) 0.063(4) Uani 1 1 d . . . . .
H65 H 1.119324 0.467910 0.687131 0.076 Uiso 1 1 calc R U . . .
C66 C 1.0410(8) 0.5084(9) 0.6279(11) 0.057(4) Uani 1 1 d . . . . .
H66 H 1.018998 0.465943 0.622146 0.068 Uiso 1 1 calc R U . . .
C67 C 1.0111(7) 0.5702(8) 0.5923(10) 0.044(3) Uani 1 1 d . . . . .
C68 C 0.9505(8) 0.5706(8) 0.5523(10) 0.049(3) Uani 1 1 d . . . . .
H68 H 0.927214 0.529002 0.548997 0.059 Uiso 1 1 calc R U . . .
C69 C 0.9222(7) 0.6302(7) 0.5164(9) 0.041(3) Uani 1 1 d . . . . .
C70 C 0.8569(8) 0.6311(8) 0.4807(11) 0.054(4) Uani 1 1 d . . . . .
H70 H 0.832841 0.590203 0.480035 0.065 Uiso 1 1 calc R U . . .
C71 C 0.8306(8) 0.6890(9) 0.4490(12) 0.060(5) Uani 1 1 d . . . . .
H71 H 0.787683 0.688953 0.426356 0.072 Uiso 1 1 calc R U . . .
C72 C 0.8647(7) 0.7497(8) 0.4482(9) 0.046(3) Uani 1 1 d . . . . .
H72 H 0.844636 0.790336 0.425510 0.056 Uiso 1 1 calc R U . . .
C73 C 0.9268(6) 0.7514(7) 0.4798(7) 0.034(2) Uani 1 1 d . . . . .
H73 H 0.948839 0.793480 0.478595 0.041 Uiso 1 1 calc R U . . .
C74 C 0.9591(7) 0.6918(7) 0.5143(8) 0.036(3) Uani 1 1 d . . . . .
C75 C 1.0242(7) 0.6923(7) 0.5517(7) 0.034(2) Uani 1 1 d . . . . .
C76 C 1.0455(7) 0.6331(8) 0.5954(9) 0.039(3) Uani 1 1 d . . . . .
Cl5 Cl 0.9088(7) 0.4913(6) 0.1426(9) 0.139(6) Uani 0.663(14) 1 d D . P . .
Cl6 Cl 0.8120(6) 0.5397(7) 0.0256(11) 0.153(6) Uani 0.663(14) 1 d D . P . .
C77 C 0.8872(13) 0.511(2) 0.0427(16) 0.106(11) Uani 0.663(14) 1 d D . P . .
H77A H 0.890701 0.468930 0.009342 0.127 Uiso 0.663(14) 1 calc R U P . .
H77B H 0.915045 0.546390 0.026581 0.127 Uiso 0.663(14) 1 calc R U P . .
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
Cl1 Pt1 Cl2 90.82(12) . . ?
N1 Pt1 Cl1 85.7(3) . . ?
N1 Pt1 Cl2 97.3(3) . . ?
N1 Pt1 N2 175.8(4) . . ?
N1 Pt1 C37 94.1(4) . . ?
N2 Pt1 Cl1 91.2(3) . . ?
N2 Pt1 Cl2 85.6(3) . . ?
N2 Pt1 C37 88.6(4) . . ?
C19 Pt1 Cl1 87.8(4) . . ?
C19 Pt1 Cl2 177.0(4) . . ?
C19 Pt1 N1 80.0(4) . . ?
C19 Pt1 N2 97.1(5) . . ?
C19 Pt1 C37 85.3(5) . . ?
C37 Pt1 Cl1 173.0(4) . . ?
C37 Pt1 Cl2 96.1(3) . . ?
C1 N1 Pt1 121.5(8) . . ?
C5 N1 Pt1 117.1(8) . . ?
C5 N1 C1 120.9(10) . . ?
C20 N2 Pt1 115.6(8) . . ?
C24 N2 Pt1 123.8(9) . . ?
C24 N2 C20 120.5(11) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(12) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.7(13) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(12) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(12) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 118.3(11) . . ?
N1 C5 C6 113.5(10) . . ?
C4 C5 C6 127.5(11) . . ?
C7 C6 C5 126.0(11) . . ?
C19 C6 C5 114.3(12) . . ?
C19 C6 C7 118.8(12) . . ?
C8 C7 C6 123.7(13) . . ?
C8 C7 C16 118.6(13) . . ?
C16 C7 C6 117.7(12) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(14) . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 121.9(15) . . ?
C14 C9 C8 118.8(14) . . ?
C14 C9 C10 119.2(15) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(18) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(18) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(18) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(18) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 117.9(15) . . ?
C15 C14 C9 120.0(14) . . ?
C15 C14 C13 122.1(15) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(14) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C7 119.4(13) . . ?
C15 C16 C17 121.1(13) . . ?
C17 C16 C7 119.5(13) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.6(13) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(13) . . ?
C19 C18 H18 120.5 . . ?
C6 C19 Pt1 113.6(10) . . ?
C6 C19 C18 121.7(13) . . ?
C18 C19 Pt1 124.1(10) . . ?
N2 C20 H20 119.3 . . ?
N2 C20 C21 121.4(13) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 121.7 . . ?
C22 C21 C20 116.7(14) . . ?
C22 C21 H21 121.7 . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(13) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(14) . . ?
C24 C23 H23 120.2 . . ?
N2 C24 C23 119.5(13) . . ?
N2 C24 C25 120.9(11) . . ?
C23 C24 C25 119.5(13) . . ?
C26 C25 C24 116.5(14) . . ?
C26 C25 C38 120.2(14) . . ?
C38 C25 C24 122.5(13) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(16) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(16) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.5(16) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C38 119.0(15) . . ?
C30 C29 C28 121.5(15) . . ?
C30 C29 C38 119.5(14) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.3(15) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 120.0(15) . . ?
C30 C31 C36 120.2(14) . . ?
C32 C31 C36 119.7(15) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(16) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(16) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(16) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(13) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C37 116.6(13) . . ?
C35 C36 C31 117.7(13) . . ?
C35 C36 C37 125.6(12) . . ?
C36 C37 Pt1 119.8(9) . . ?
C38 C37 Pt1 117.4(10) . . ?
C38 C37 C36 122.3(12) . . ?
C25 C38 C29 116.9(13) . . ?
C37 C38 C25 124.8(13) . . ?
C37 C38 C29 118.2(13) . . ?
Cl4 Pt2 Cl3 90.61(14) . . ?
N3 Pt2 Cl3 85.2(3) . . ?
N3 Pt2 Cl4 91.1(3) . . ?
N4 Pt2 Cl3 97.7(3) . . ?
N4 Pt2 Cl4 87.2(3) . . ?
N4 Pt2 N3 176.6(4) . . ?
N4 Pt2 C75 92.5(4) . . ?
C57 Pt2 Cl3 176.2(4) . . ?
C57 Pt2 Cl4 88.3(4) . . ?
C57 Pt2 N3 98.5(5) . . ?
C57 Pt2 N4 78.5(5) . . ?
C57 Pt2 C75 86.3(5) . . ?
C75 Pt2 Cl3 94.8(4) . . ?
C75 Pt2 Cl4 174.6(4) . . ?
C75 Pt2 N3 89.0(5) . . ?
C58 N3 Pt2 117.7(9) . . ?
C58 N3 C62 119.0(12) . . ?
C62 N3 Pt2 123.3(9) . . ?
C39 N4 Pt2 121.8(9) . . ?
C43 N4 Pt2 118.0(10) . . ?
C43 N4 C39 119.8(12) . . ?
N4 C39 H39 118.8 . . ?
N4 C39 C40 122.4(14) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 H40 121.5 . . ?
C39 C40 C41 117.0(15) . . ?
C41 C40 H40 121.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(15) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.7(15) . . ?
C43 C42 H42 119.1 . . ?
N4 C43 C42 118.6(14) . . ?
N4 C43 C44 112.7(12) . . ?
C42 C43 C44 127.9(14) . . ?
C45 C44 C43 127.9(13) . . ?
C57 C44 C43 111.3(13) . . ?
C57 C44 C45 120.1(14) . . ?
C44 C45 C54 121.0(18) . . ?
C46 C45 C44 125.0(15) . . ?
C46 C45 C54 113.3(19) . . ?
C54A C45 C44 117.3(18) . . ?
C54A C45 C46 116.9(19) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 126.7(18) . . ?
C47A C46 C45 120.4(18) . . ?
C47A C46 H46 119.8 . . ?
C52 C47 C46 115.4(19) . . ?
C52 C47 C48 120.0 . . ?
C48 C47 C46 124.4(19) . . ?
C47 C52 C51 120.0 . . ?
C47 C52 C53 120(3) . . ?
C51 C52 C53 120(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C46 C47A C52A 122.4(17) . . ?
C46 C47A C48A 117.6(17) . . ?
C52A C47A C48A 120.0 . . ?
C47A C52A C53A 118(2) . . ?
C51A C52A C47A 120.0 . . ?
C51A C52A C53A 122(2) . . ?
C52A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C52 C53 H53 118.1 . . ?
C54 C53 C52 124(4) . . ?
C54 C53 H53 118.1 . . ?
C52A C53A H53A 119.9 . . ?
C54A C53A C52A 120(3) . . ?
C54A C53A H53A 119.9 . . ?
C45 C54 C55 112(3) . . ?
C53 C54 C45 120(3) . . ?
C53 C54 C55 126(3) . . ?
C45 C54A C55 121(3) . . ?
C53A C54A C45 122(3) . . ?
C53A C54A C55 116(3) . . ?
C54 C55 H55 119.1 . . ?
C54A C55 H55A 121.6 . . ?
C56 C55 C54 122(2) . . ?
C56 C55 C54A 117(2) . . ?
C56 C55 H55A 121.6 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 118.7 . . ?
C55 C56 C57 122.5(15) . . ?
C57 C56 H56 118.7 . . ?
C44 C57 Pt2 117.5(11) . . ?
C56 C57 Pt2 123.7(11) . . ?
C56 C57 C44 118.6(14) . . ?
N3 C58 H58 118.7 . . ?
N3 C58 C59 122.6(14) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.0(15) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.3(14) . . ?
C61 C60 H60 120.8 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(15) . . ?
C62 C61 H61 119.4 . . ?
N3 C62 C61 119.8(14) . . ?
N3 C62 C63 120.7(12) . . ?
C61 C62 C63 119.5(14) . . ?
C64 C63 C62 117.9(14) . . ?
C64 C63 C76 119.2(15) . . ?
C76 C63 C62 122.2(13) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.7(16) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.3(17) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.4 . . ?
C65 C66 C67 121.2(17) . . ?
C67 C66 H66 119.4 . . ?
C68 C67 C66 122.3(15) . . ?
C68 C67 C76 118.0(14) . . ?
C76 C67 C66 119.7(15) . . ?
C67 C68 H68 118.9 . . ?
C67 C68 C69 122.1(15) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C70 121.3(14) . . ?
C68 C69 C74 119.0(14) . . ?
C74 C69 C70 119.6(13) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(16) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.4(16) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.9(14) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 119.1 . . ?
C72 C73 C74 121.8(14) . . ?
C74 C73 H73 119.1 . . ?
C69 C74 C75 120.3(12) . . ?
C73 C74 C69 116.0(13) . . ?
C73 C74 C75 123.5(13) . . ?
C74 C75 Pt2 123.1(10) . . ?
C76 C75 Pt2 119.2(10) . . ?
C76 C75 C74 115.8(12) . . ?
C67 C76 C63 116.3(13) . . ?
C75 C76 C63 119.9(13) . . ?
C75 C76 C67 123.7(14) . . ?
Cl5 C77 Cl6 109.7(19) . . ?
Cl5 C77 H77A 109.7 . . ?
Cl5 C77 H77B 109.7 . . ?
Cl6 C77 H77A 109.7 . . ?
Cl6 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
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
Pt1 Cl1 2.451(3) . ?
Pt1 Cl2 2.459(3) . ?
Pt1 N1 2.018(9) . ?
Pt1 N2 2.049(9) . ?
Pt1 C19 2.017(14) . ?
Pt1 C37 2.109(12) . ?
N1 C1 1.358(16) . ?
N1 C5 1.355(15) . ?
N2 C20 1.358(17) . ?
N2 C24 1.341(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.439(16) . ?
C5 C6 1.465(17) . ?
C6 C7 1.444(18) . ?
C6 C19 1.421(17) . ?
C7 C8 1.395(19) . ?
C7 C16 1.443(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.43(2) . ?
C9 C10 1.42(2) . ?
C9 C14 1.41(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.34(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.42(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.44(2) . ?
C14 C15 1.40(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.40(2) . ?
C16 C17 1.434(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.35(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.422(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.39(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.33(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(18) . ?
C24 C25 1.47(2) . ?
C25 C26 1.39(2) . ?
C25 C38 1.41(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.43(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.32(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.42(2) . ?
C29 C30 1.39(2) . ?
C29 C38 1.46(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.40(2) . ?
C31 C32 1.43(2) . ?
C31 C36 1.44(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.36(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.40(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.37(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.407(19) . ?
C36 C37 1.454(18) . ?
C37 C38 1.363(18) . ?
Pt2 Cl3 2.483(4) . ?
Pt2 Cl4 2.450(4) . ?
Pt2 N3 2.040(10) . ?
Pt2 N4 2.021(10) . ?
Pt2 C57 1.964(15) . ?
Pt2 C75 2.029(13) . ?
N3 C58 1.346(18) . ?
N3 C62 1.348(18) . ?
N4 C39 1.365(18) . ?
N4 C43 1.348(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.35(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(19) . ?
C43 C44 1.49(2) . ?
C44 C45 1.43(2) . ?
C44 C57 1.415(19) . ?
C45 C46 1.43(2) . ?
C45 C54 1.47(4) . ?
C45 C54A 1.40(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.49(3) . ?
C46 C47A 1.35(2) . ?
C47 C52 1.3900 . ?
C47 C48 1.3900 . ?
C52 C51 1.3900 . ?
C52 C53 1.42(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C47A C52A 1.3900 . ?
C47A C48A 1.3900 . ?
C52A C51A 1.3900 . ?
C52A C53A 1.41(4) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.41(5) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.38(5) . ?
C54 C55 1.49(4) . ?
C54A C55 1.43(4) . ?
C55 H55A 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.37(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.40(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(19) . ?
C59 H59 0.9500 . ?
C59 C60 1.38(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.37(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.41(2) . ?
C62 C63 1.49(2) . ?
C63 C64 1.39(2) . ?
C63 C76 1.48(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.41(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.34(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.45(2) . ?
C67 C68 1.38(2) . ?
C67 C76 1.43(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.40(2) . ?
C69 C70 1.45(2) . ?
C69 C74 1.45(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.33(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.39(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.37(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.426(18) . ?
C74 C75 1.454(19) . ?
C75 C76 1.40(2) . ?
Cl5 C77 1.69(2) . ?
Cl6 C77 1.72(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 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
Pt1 N1 C1 C2 174.7(10) . . . . ?
Pt1 N1 C5 C4 -174.8(8) . . . . ?
Pt1 N1 C5 C6 -4.0(12) . . . . ?
Pt1 N2 C20 C21 174.5(10) . . . . ?
Pt1 N2 C24 C23 -174.6(9) . . . . ?
Pt1 N2 C24 C25 1.7(17) . . . . ?
Pt1 C37 C38 C25 22.0(17) . . . . ?
Pt1 C37 C38 C29 -155.4(10) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N1 C5 C6 C7 -174.4(11) . . . . ?
N1 C5 C6 C19 -5.8(15) . . . . ?
N2 C20 C21 C22 1.2(19) . . . . ?
N2 C24 C25 C26 151.5(13) . . . . ?
N2 C24 C25 C38 -38.3(19) . . . . ?
C1 N1 C5 C4 -2.6(16) . . . . ?
C1 N1 C5 C6 168.2(11) . . . . ?
C1 C2 C3 C4 -5(2) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 N1 -1.1(17) . . . . ?
C3 C4 C5 C6 -170.5(12) . . . . ?
C4 C5 C6 C7 -5(2) . . . . ?
C4 C5 C6 C19 164.0(12) . . . . ?
C5 N1 C1 C2 2.8(18) . . . . ?
C5 C6 C7 C8 -23(2) . . . . ?
C5 C6 C7 C16 158.3(12) . . . . ?
C5 C6 C19 Pt1 12.8(14) . . . . ?
C5 C6 C19 C18 -158.9(12) . . . . ?
C6 C7 C8 C9 170.7(12) . . . . ?
C6 C7 C16 C15 -174.6(12) . . . . ?
C6 C7 C16 C17 5.1(17) . . . . ?
C7 C6 C19 Pt1 -177.7(9) . . . . ?
C7 C6 C19 C18 10.6(19) . . . . ?
C7 C8 C9 C10 -170.5(14) . . . . ?
C7 C8 C9 C14 5(2) . . . . ?
C7 C16 C17 C18 -1(2) . . . . ?
C8 C7 C16 C15 6.3(19) . . . . ?
C8 C7 C16 C17 -174.1(12) . . . . ?
C8 C9 C10 C11 174.7(16) . . . . ?
C8 C9 C14 C13 -174.9(14) . . . . ?
C8 C9 C14 C15 4(2) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C9 C14 C15 C16 -7(2) . . . . ?
C10 C9 C14 C13 1(2) . . . . ?
C10 C9 C14 C15 179.5(14) . . . . ?
C10 C11 C12 C13 3(3) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C12 C13 C14 C9 1(3) . . . . ?
C12 C13 C14 C15 -177.3(17) . . . . ?
C13 C14 C15 C16 171.0(15) . . . . ?
C14 C9 C10 C11 -1(2) . . . . ?
C14 C15 C16 C7 2(2) . . . . ?
C14 C15 C16 C17 -177.2(13) . . . . ?
C15 C16 C17 C18 179.1(13) . . . . ?
C16 C7 C8 C9 -10.2(19) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 Pt1 -176.8(10) . . . . ?
C17 C18 C19 C6 -6(2) . . . . ?
C19 C6 C7 C8 169.2(12) . . . . ?
C19 C6 C7 C16 -9.9(17) . . . . ?
C20 N2 C24 C23 3.8(19) . . . . ?
C20 N2 C24 C25 -180.0(12) . . . . ?
C20 C21 C22 C23 1.6(19) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 N2 -1(2) . . . . ?
C22 C23 C24 C25 -177.3(12) . . . . ?
C23 C24 C25 C26 -32.2(19) . . . . ?
C23 C24 C25 C38 137.9(14) . . . . ?
C24 N2 C20 C21 -4.0(18) . . . . ?
C24 C25 C26 C27 166.5(13) . . . . ?
C24 C25 C38 C29 -158.5(12) . . . . ?
C24 C25 C38 C37 24(2) . . . . ?
C25 C26 C27 C28 -5(2) . . . . ?
C26 C25 C38 C29 11.3(19) . . . . ?
C26 C25 C38 C37 -166.2(13) . . . . ?
C26 C27 C28 C29 5(2) . . . . ?
C27 C28 C29 C30 -178.7(16) . . . . ?
C27 C28 C29 C38 3(2) . . . . ?
C28 C29 C30 C31 -177.5(15) . . . . ?
C28 C29 C38 C25 -10.9(19) . . . . ?
C28 C29 C38 C37 166.7(13) . . . . ?
C29 C30 C31 C32 -176.9(17) . . . . ?
C29 C30 C31 C36 5(2) . . . . ?
C30 C29 C38 C25 170.7(13) . . . . ?
C30 C29 C38 C37 -12(2) . . . . ?
C30 C31 C32 C33 179.2(19) . . . . ?
C30 C31 C36 C35 -178.5(14) . . . . ?
C30 C31 C36 C37 -1(2) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C31 C36 C37 Pt1 161.4(10) . . . . ?
C31 C36 C37 C38 -10.4(18) . . . . ?
C32 C31 C36 C35 4(2) . . . . ?
C32 C31 C36 C37 -178.7(15) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C34 C35 C36 C31 -2(2) . . . . ?
C34 C35 C36 C37 -179.6(13) . . . . ?
C35 C36 C37 Pt1 -21.3(17) . . . . ?
C35 C36 C37 C38 166.9(13) . . . . ?
C36 C31 C32 C33 -3(3) . . . . ?
C36 C37 C38 C25 -166.0(12) . . . . ?
C36 C37 C38 C29 16.5(18) . . . . ?
C38 C25 C26 C27 -4(2) . . . . ?
C38 C29 C30 C31 1(2) . . . . ?
Pt2 N3 C58 C59 178.5(11) . . . . ?
Pt2 N3 C62 C61 -175.6(10) . . . . ?
Pt2 N3 C62 C63 4.9(17) . . . . ?
Pt2 N4 C39 C40 175.8(12) . . . . ?
Pt2 N4 C43 C42 -177.0(10) . . . . ?
Pt2 N4 C43 C44 -6.2(14) . . . . ?
Pt2 C75 C76 C63 30.4(17) . . . . ?
Pt2 C75 C76 C67 -152.4(11) . . . . ?
N3 C58 C59 C60 -4(2) . . . . ?
N3 C62 C63 C64 150.3(14) . . . . ?
N3 C62 C63 C76 -40(2) . . . . ?
N4 C39 C40 C41 2(2) . . . . ?
N4 C43 C44 C45 -174.3(12) . . . . ?
N4 C43 C44 C57 -4.4(16) . . . . ?
C39 N4 C43 C42 -4.0(19) . . . . ?
C39 N4 C43 C44 166.9(12) . . . . ?
C39 C40 C41 C42 -6(2) . . . . ?
C40 C41 C42 C43 5(2) . . . . ?
C41 C42 C43 N4 0(2) . . . . ?
C41 C42 C43 C44 -169.1(14) . . . . ?
C42 C43 C44 C45 -4(2) . . . . ?
C42 C43 C44 C57 165.3(14) . . . . ?
C43 N4 C39 C40 3(2) . . . . ?
C43 C44 C45 C46 -19(2) . . . . ?
C43 C44 C45 C54 151(2) . . . . ?
C43 C44 C45 C54A 171.5(19) . . . . ?
C43 C44 C57 Pt2 13.6(14) . . . . ?
C43 C44 C57 C56 -162.3(12) . . . . ?
C44 C45 C46 C47 164(2) . . . . ?
C44 C45 C46 C47A -179(2) . . . . ?
C44 C45 C54 C53 -170(3) . . . . ?
C44 C45 C54 C55 22(3) . . . . ?
C44 C45 C54A C53A 177(3) . . . . ?
C44 C45 C54A C55 -18(3) . . . . ?
C45 C44 C57 Pt2 -175.7(10) . . . . ?
C45 C44 C57 C56 8.4(19) . . . . ?
C45 C46 C47 C52 3(3) . . . . ?
C45 C46 C47 C48 -171.5(16) . . . . ?
C45 C46 C47A C52A 9(3) . . . . ?
C45 C46 C47A C48A -171.8(13) . . . . ?
C45 C54 C55 C56 -17(3) . . . . ?
C45 C54A C55 C56 22(4) . . . . ?
C46 C45 C54 C53 1(4) . . . . ?
C46 C45 C54 C55 -167.5(18) . . . . ?
C46 C45 C54A C53A 7(4) . . . . ?
C46 C45 C54A C55 172(2) . . . . ?
C46 C47 C52 C51 -175(3) . . . . ?
C46 C47 C52 C53 7(3) . . . . ?
C46 C47 C48 C49 174(3) . . . . ?
C46 C47A C52A C51A 180(3) . . . . ?
C46 C47A C52A C53A -4(3) . . . . ?
C46 C47A C48A C49A -180(3) . . . . ?
C47 C52 C51 C50 0.0 . . . . ?
C47 C52 C53 C54 -13(5) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C52 C53 C54 C45 9(5) . . . . ?
C52 C53 C54 C55 175(3) . . . . ?
C51 C52 C53 C54 168(3) . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C48 C47 C52 C53 -179(3) . . . . ?
C47A C52A C51A C50A 0.0 . . . . ?
C47A C52A C53A C54A 1(4) . . . . ?
C52A C47A C48A C49A 0.0 . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C52A C53A C54A C45 -3(5) . . . . ?
C52A C53A C54A C55 -168(3) . . . . ?
C51A C52A C53A C54A 177(3) . . . . ?
C51A C50A C49A C48A 0.0 . . . . ?
C50A C49A C48A C47A 0.0 . . . . ?
C48A C47A C52A C51A 0.0 . . . . ?
C48A C47A C52A C53A 176(3) . . . . ?
C53 C52 C51 C50 179(3) . . . . ?
C53 C54 C55 C56 176(3) . . . . ?
C53A C52A C51A C50A -176(3) . . . . ?
C53A C54A C55 C56 -172(3) . . . . ?
C54 C45 C46 C47 -7(3) . . . . ?
C54 C55 C56 C57 9(3) . . . . ?
C54A C45 C46 C47A -10(3) . . . . ?
C54A C55 C56 C57 -11(3) . . . . ?
C55 C56 C57 Pt2 -179.7(12) . . . . ?
C55 C56 C57 C44 -4(2) . . . . ?
C57 C44 C45 C46 171.8(13) . . . . ?
C57 C44 C45 C54 -18(2) . . . . ?
C57 C44 C45 C54A 2(2) . . . . ?
C58 N3 C62 C61 0.8(19) . . . . ?
C58 N3 C62 C63 -178.8(12) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C60 C61 C62 N3 -2(2) . . . . ?
C60 C61 C62 C63 177.9(13) . . . . ?
C61 C62 C63 C64 -29(2) . . . . ?
C61 C62 C63 C76 140.7(14) . . . . ?
C62 N3 C58 C59 2(2) . . . . ?
C62 C63 C64 C65 168.5(16) . . . . ?
C62 C63 C76 C67 -157.7(13) . . . . ?
C62 C63 C76 C75 20(2) . . . . ?
C63 C64 C65 C66 -8(3) . . . . ?
C64 C63 C76 C67 12(2) . . . . ?
C64 C63 C76 C75 -170.5(13) . . . . ?
C64 C65 C66 C67 6(3) . . . . ?
C65 C66 C67 C68 -177.6(18) . . . . ?
C65 C66 C67 C76 5(3) . . . . ?
C66 C67 C68 C69 -178.6(16) . . . . ?
C66 C67 C76 C63 -14(2) . . . . ?
C66 C67 C76 C75 169.2(14) . . . . ?
C67 C68 C69 C70 -174.7(16) . . . . ?
C67 C68 C69 C74 6(2) . . . . ?
C68 C67 C76 C63 168.7(14) . . . . ?
C68 C67 C76 C75 -9(2) . . . . ?
C68 C69 C70 C71 178.1(18) . . . . ?
C68 C69 C74 C73 -177.6(13) . . . . ?
C68 C69 C74 C75 -2(2) . . . . ?
C69 C70 C71 C72 1(3) . . . . ?
C69 C74 C75 Pt2 157.4(10) . . . . ?
C69 C74 C75 C76 -6.3(18) . . . . ?
C70 C69 C74 C73 3(2) . . . . ?
C70 C69 C74 C75 178.4(14) . . . . ?
C70 C71 C72 C73 0(3) . . . . ?
C71 C72 C73 C74 0(2) . . . . ?
C72 C73 C74 C69 -1.9(19) . . . . ?
C72 C73 C74 C75 -177.1(13) . . . . ?
C73 C74 C75 Pt2 -27.6(18) . . . . ?
C73 C74 C75 C76 168.7(12) . . . . ?
C74 C69 C70 C71 -3(3) . . . . ?
C74 C75 C76 C63 -165.3(12) . . . . ?
C74 C75 C76 C67 12(2) . . . . ?
C76 C63 C64 C65 -2(2) . . . . ?
C76 C67 C68 C69 -1(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9390(8)
2 0.0610(8)
