# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ZHL_1019_2_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2fsm1x
_database_code_depnum_ccdc_archive 'CCDC 2257979'
loop_
_audit_author_name
_audit_author_address
'Huilan Zhang'
;Jilin University, state key laboratory of supramolecular structure and materials
China
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 N2 O8 Pt, C H2 Cl2'
_chemical_formula_sum            'C49 H48 Cl2 N2 O8 Pt'
_chemical_formula_weight         1058.88

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.584(3)
_cell_length_b                   13.174(4)
_cell_length_c                   17.291(5)
_cell_angle_alpha                84.579(11)
_cell_angle_beta                 73.169(10)
_cell_angle_gamma                77.600(10)
_cell_volume                     2252.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9597
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.290
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119067
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.668
_diffrn_reflns_theta_max         26.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9583
_reflns_number_gt                8267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+2.5635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9583
_refine_ls_number_parameters     638
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C2 C 0.7441(4) 0.1883(3) 0.5022(2) 0.0537(10) Uani 1 1 d . . . . .
H2 H 0.7103 0.1636 0.5547 0.064 Uiso 1 1 calc R U . . .
O2 O 0.2882(2) 0.39753(19) 0.59108(15) 0.0475(6) Uani 1 1 d . . . . .
N2 N 0.2820(3) 0.5313(2) 0.44627(17) 0.0376(6) Uani 1 1 d . . . . .
C3 C 0.8719(4) 0.1447(3) 0.4595(3) 0.0557(10) Uani 1 1 d . . . . .
H3 H 0.9222 0.0910 0.4834 0.067 Uiso 1 1 calc R U . . .
O3 O 1.6073(3) -0.1432(2) 0.23757(18) 0.0676(8) Uani 1 1 d . . . . .
C5 C 0.8501(3) 0.2596(3) 0.3476(2) 0.0436(8) Uani 1 1 d . . . . .
H5 H 0.8862 0.2839 0.2953 0.052 Uiso 1 1 calc R U . . .
O4 O 1.5013(3) 0.1192(3) 0.04563(19) 0.0772(9) Uani 1 1 d . . . . .
C4 C 0.9279(3) 0.1798(3) 0.3803(2) 0.0469(9) Uani 1 1 d . . . . .
C6 C 0.7174(3) 0.3066(3) 0.3898(2) 0.0388(7) Uani 1 1 d . . . . .
C9 C 1.1675(4) 0.0996(3) 0.2977(3) 0.0516(9) Uani 1 1 d . . . . .
O8 O -0.7563(3) 0.6597(3) 0.9768(2) 0.0869(11) Uani 1 1 d . . . . .
C8 C 1.0663(4) 0.1325(3) 0.3337(3) 0.0517(9) Uani 1 1 d . . . . .
O7 O -0.7732(3) 0.8963(3) 0.7617(2) 0.0743(9) Uani 1 1 d . . . . .
C7 C 0.6503(3) 0.3886(3) 0.3472(2) 0.0409(7) Uani 1 1 d . . . . .
H7 H 0.6978 0.4058 0.2950 0.049 Uiso 1 1 calc R U . . .
C10 C 1.3035(3) 0.0579(3) 0.2445(2) 0.0481(9) Uani 1 1 d . . . . .
C11 C 1.3894(4) -0.0266(3) 0.2702(2) 0.0504(9) Uani 1 1 d . . . . .
H11 H 1.3622 -0.0578 0.3212 0.061 Uiso 1 1 calc R U . . .
C14 C 1.4722(4) 0.0672(3) 0.1188(2) 0.0528(9) Uani 1 1 d . . . . .
C13 C 1.5574(4) -0.0157(3) 0.1428(2) 0.0525(9) Uani 1 1 d . . . . .
H13 H 1.6424 -0.0401 0.1088 0.063 Uiso 1 1 calc R U . . .
C12 C 1.5149(4) -0.0627(3) 0.2186(2) 0.0506(9) Uani 1 1 d . . . . .
C15 C 1.3459(4) 0.1048(3) 0.1689(3) 0.0555(10) Uani 1 1 d . . . . .
H15 H 1.2895 0.1613 0.1519 0.067 Uiso 1 1 calc R U . . .
C17 C 1.6321(5) 0.0918(4) -0.0076(3) 0.0801(14) Uani 1 1 d . . . . .
H17A H 1.6490 0.0201 -0.0206 0.120 Uiso 1 1 calc R U . . .
H17B H 1.6973 0.1024 0.0181 0.120 Uiso 1 1 calc R U . . .
H17C H 1.6387 0.1345 -0.0562 0.120 Uiso 1 1 calc R U . . .
C16 C 1.5723(5) -0.1906(3) 0.3160(3) 0.0694(12) Uani 1 1 d . . . . .
H16A H 1.4940 -0.2199 0.3228 0.104 Uiso 1 1 calc R U . . .
H16B H 1.5534 -0.1394 0.3559 0.104 Uiso 1 1 calc R U . . .
H16C H 1.6458 -0.2446 0.3224 0.104 Uiso 1 1 calc R U . . .
C19 C 0.5308(3) 0.5585(3) 0.2522(2) 0.0449(8) Uani 1 1 d . . . . .
H19 H 0.6196 0.5281 0.2275 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4681(3) 0.5246(3) 0.3291(2) 0.0386(7) Uani 1 1 d . . . . .
Pt1 Pt 0.41021(2) 0.41904(2) 0.48174(2) 0.03831(5) Uani 1 1 d . . . . .
C1 C 0.6619(3) 0.2692(3) 0.4697(2) 0.0409(8) Uani 1 1 d . . . . .
O1 O 0.5408(2) 0.30367(19) 0.51590(15) 0.0456(6) Uani 1 1 d . . . . .
N1 N 0.5286(3) 0.4414(2) 0.37463(17) 0.0372(6) Uani 1 1 d . . . . .
C20 C 0.4634(4) 0.6367(3) 0.2117(2) 0.0480(8) Uani 1 1 d . . . . .
C21 C 0.3277(4) 0.6835(3) 0.2501(2) 0.0465(8) Uani 1 1 d . . . . .
C22 C 0.2674(3) 0.6511(3) 0.3274(2) 0.0447(8) Uani 1 1 d . . . . .
H22 H 0.1797 0.6828 0.3533 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3363(3) 0.5713(3) 0.3674(2) 0.0392(7) Uani 1 1 d . . . . .
C32 C 0.1646(3) 0.4509(3) 0.6161(2) 0.0442(8) Uani 1 1 d . . . . .
C33 C 0.0927(4) 0.4292(3) 0.6951(3) 0.0592(11) Uani 1 1 d . . . . .
H33 H 0.1339 0.3784 0.7260 0.071 Uiso 1 1 calc R U . . .
C34 C -0.0367(4) 0.4801(3) 0.7289(3) 0.0589(10) Uani 1 1 d . . . . .
H34 H -0.0814 0.4626 0.7816 0.071 Uiso 1 1 calc R U . . .
C35 C -0.1027(3) 0.5584(3) 0.6849(2) 0.0473(9) Uani 1 1 d . . . . .
C36 C -0.0335(3) 0.5812(3) 0.6076(2) 0.0441(8) Uani 1 1 d . . . . .
H36 H -0.0760 0.6326 0.5778 0.053 Uiso 1 1 calc R U . . .
C37 C 0.1008(3) 0.5297(3) 0.5704(2) 0.0400(7) Uani 1 1 d . . . . .
C38 C 0.1600(3) 0.5655(3) 0.4904(2) 0.0401(7) Uani 1 1 d . . . . .
H38 H 0.1067 0.6182 0.4675 0.048 Uiso 1 1 calc R U . . .
C39 C -0.2404(4) 0.6115(3) 0.7219(2) 0.0513(9) Uani 1 1 d . . . . .
C40 C -0.3486(4) 0.6501(3) 0.7521(2) 0.0529(9) Uani 1 1 d . . . . .
C41 C -0.4896(3) 0.6948(3) 0.7914(2) 0.0502(9) Uani 1 1 d . . . . .
C42 C -0.5510(4) 0.6536(3) 0.8664(3) 0.0567(10) Uani 1 1 d . . . . .
H42 H -0.5033 0.5995 0.8915 0.068 Uiso 1 1 calc R U . . .
C43 C -0.6860(4) 0.6951(4) 0.9032(3) 0.0594(10) Uani 1 1 d . . . . .
C44 C -0.7567(4) 0.7744(3) 0.8659(3) 0.0602(11) Uani 1 1 d . . . . .
H44 H -0.8470 0.8006 0.8906 0.072 Uiso 1 1 calc R U . . .
C45 C -0.6943(4) 0.8154(3) 0.7921(3) 0.0552(10) Uani 1 1 d . . . . .
C46 C -0.5600(4) 0.7761(3) 0.7538(2) 0.0527(9) Uani 1 1 d . . . . .
H46 H -0.5180 0.8037 0.7039 0.063 Uiso 1 1 calc R U . . .
C47 C -0.7139(5) 0.9455(4) 0.6869(3) 0.0754(13) Uani 1 1 d . . . . .
H47A H -0.6822 0.8955 0.6451 0.113 Uiso 1 1 calc R U . . .
H47B H -0.6397 0.9729 0.6919 0.113 Uiso 1 1 calc R U . . .
H47C H -0.7799 1.0010 0.6733 0.113 Uiso 1 1 calc R U . . .
C48 C -0.6825(6) 0.6027(5) 1.0282(3) 0.0928(17) Uani 1 1 d . . . . .
H48A H -0.6361 0.5367 1.0054 0.139 Uiso 1 1 calc R U . . .
H48B H -0.7429 0.5916 1.0803 0.139 Uiso 1 1 calc R U . . .
H48C H -0.6182 0.6408 1.0341 0.139 Uiso 1 1 calc R U . . .
C49 C 0.2629(6) 0.1870(4) 0.4771(5) 0.109(2) Uani 1 1 d . . . . .
H49A H 0.2352 0.1949 0.4277 0.131 Uiso 1 1 calc R U . . .
H49B H 0.3049 0.2451 0.4786 0.131 Uiso 1 1 calc R U . . .
Cl50 Cl 0.11892(16) 0.19259(16) 0.56024(12) 0.1207(6) Uani 1 1 d . . . . .
Cl51 Cl 0.3760(2) 0.07730(16) 0.47446(13) 0.1392(8) Uani 1 1 d . . . . .
O5 O 0.5186(3) 0.6745(2) 0.13637(16) 0.0624(8) Uani 1 1 d . U . . .
C25 C 0.7112(7) 0.6811(9) 0.0203(5) 0.067(2) Uani 0.725(14) 1 d D U P A 1
H25A H 0.6952 0.7562 0.0229 0.080 Uiso 0.725(14) 1 calc R U P A 1
H25B H 0.6632 0.6646 -0.0154 0.080 Uiso 0.725(14) 1 calc R U P A 1
C24 C 0.6588(12) 0.6355(9) 0.1026(6) 0.063(3) Uani 0.725(14) 1 d D U P A 1
H24A H 0.6742 0.5605 0.0997 0.076 Uiso 0.725(14) 1 calc R U P A 1
H24B H 0.7081 0.6510 0.1379 0.076 Uiso 0.725(14) 1 calc R U P A 1
C26 C 0.8613(7) 0.6393(8) -0.0137(5) 0.080(3) Uani 0.725(14) 1 d D U P A 1
H26A H 0.9092 0.6598 0.0204 0.097 Uiso 0.725(14) 1 calc R U P A 1
H26B H 0.8774 0.5639 -0.0123 0.097 Uiso 0.725(14) 1 calc R U P A 1
C27 C 0.9165(7) 0.6777(8) -0.0991(4) 0.099(3) Uani 0.725(14) 1 d D U P A 1
H27A H 0.8694 0.6579 -0.1333 0.149 Uiso 0.725(14) 1 d R U P A 1
H27B H 1.0106 0.6475 -0.1179 0.149 Uiso 0.725(14) 1 d R U P A 1
H27C H 0.9050 0.7520 -0.1005 0.149 Uiso 0.725(14) 1 d R U P A 1
C26' C 0.853(2) 0.698(2) -0.0095(15) 0.110(10) Uani 0.275(14) 1 d D U P A 2
H26C H 0.8750 0.7583 -0.0429 0.133 Uiso 0.275(14) 1 calc R U P A 2
H26D H 0.9003 0.6886 0.0320 0.133 Uiso 0.275(14) 1 calc R U P A 2
C25' C 0.704(2) 0.715(2) 0.0301(16) 0.072(8) Uani 0.275(14) 1 d D U P A 2
H25C H 0.6697 0.7892 0.0385 0.087 Uiso 0.275(14) 1 calc R U P A 2
H25D H 0.6597 0.6941 -0.0060 0.087 Uiso 0.275(14) 1 calc R U P A 2
C24' C 0.668(3) 0.657(3) 0.1091(17) 0.061(5) Uani 0.275(14) 1 d D U P A 2
H24C H 0.7068 0.5838 0.1027 0.073 Uiso 0.275(14) 1 calc R U P A 2
H24D H 0.7025 0.6832 0.1482 0.073 Uiso 0.275(14) 1 calc R U P A 2
C27' C 0.902(3) 0.603(3) -0.061(3) 0.173(17) Uani 0.275(14) 1 d D U P A 2
H27D H 0.8328 0.5628 -0.0487 0.260 Uiso 0.275(14) 1 d R U P A 2
H27E H 0.9817 0.5623 -0.0500 0.260 Uiso 0.275(14) 1 d R U P A 2
H27F H 0.9213 0.6254 -0.1170 0.260 Uiso 0.275(14) 1 d R U P A 2
O6 O 0.2671(3) 0.7587(2) 0.20581(16) 0.0587(7) Uani 1 1 d D . . . .
C28 C 0.148(2) 0.827(2) 0.2416(12) 0.053(9) Uani 0.295(12) 1 d D U P B 1
H28A H 0.1621 0.8607 0.2851 0.064 Uiso 0.295(12) 1 calc R U P B 1
H28B H 0.0786 0.7870 0.2656 0.064 Uiso 0.295(12) 1 calc R U P B 1
C29 C 0.095(3) 0.9106(14) 0.1874(18) 0.062(7) Uani 0.295(12) 1 d D U P B 1
H29A H 0.1621 0.9531 0.1646 0.074 Uiso 0.295(12) 1 calc R U P B 1
H29B H 0.0153 0.9549 0.2196 0.074 Uiso 0.295(12) 1 calc R U P B 1
C30 C 0.060(2) 0.8701(18) 0.1199(11) 0.069(6) Uani 0.295(12) 1 d D U P B 1
H30A H 0.1367 0.8196 0.0915 0.083 Uiso 0.295(12) 1 calc R U P B 1
H30B H 0.0438 0.9271 0.0820 0.083 Uiso 0.295(12) 1 calc R U P B 1
C31 C -0.061(3) 0.820(2) 0.1471(17) 0.136(11) Uani 0.295(12) 1 d D U P B 1
H31A H -0.0341 0.7493 0.1640 0.204 Uiso 0.295(12) 1 calc R U P B 1
H31B H -0.0996 0.8222 0.1031 0.204 Uiso 0.295(12) 1 calc R U P B 1
H31C H -0.1257 0.8573 0.1914 0.204 Uiso 0.295(12) 1 calc R U P B 1
C28' C 0.1342(11) 0.8151(11) 0.2497(6) 0.058(4) Uani 0.705(12) 1 d D U P B 2
H28C H 0.1416 0.8532 0.2931 0.070 Uiso 0.705(12) 1 calc R U P B 2
H28D H 0.0745 0.7669 0.2730 0.070 Uiso 0.705(12) 1 calc R U P B 2
C30' C 0.0269(12) 0.8373(8) 0.1362(7) 0.096(4) Uani 0.705(12) 1 d D U P B 2
H30C H -0.0420 0.8014 0.1695 0.115 Uiso 0.705(12) 1 calc R U P B 2
H30D H 0.0990 0.7857 0.1051 0.115 Uiso 0.705(12) 1 calc R U P B 2
C29' C 0.0809(12) 0.8886(8) 0.1897(8) 0.067(3) Uani 0.705(12) 1 d D U P B 2
H29C H 0.0099 0.9426 0.2187 0.080 Uiso 0.705(12) 1 calc R U P B 2
H29D H 0.1526 0.9218 0.1563 0.080 Uiso 0.705(12) 1 calc R U P B 2
C31' C -0.0320(9) 0.9126(8) 0.0790(5) 0.124(4) Uani 0.705(12) 1 d D U P B 2
H31D H -0.1035 0.9623 0.1111 0.186 Uiso 0.705(12) 1 d R U P B 2
H31E H -0.0685 0.8732 0.0498 0.186 Uiso 0.705(12) 1 d R U P B 2
H31F H 0.0315 0.9484 0.0414 0.186 Uiso 0.705(12) 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C2 C3 1.368(5) . ?
C2 C1 1.407(5) . ?
C2 H2 0.9300 . ?
O2 C32 1.314(4) . ?
O2 Pt1 1.991(2) . ?
N2 C38 1.302(4) . ?
N2 C23 1.418(4) . ?
N2 Pt1 1.963(3) . ?
C3 C4 1.404(6) . ?
C3 H3 0.9300 . ?
O3 C12 1.365(4) . ?
O3 C16 1.420(5) . ?
C5 C4 1.375(5) . ?
C5 C6 1.417(4) . ?
C5 H5 0.9300 . ?
O4 C14 1.366(5) . ?
O4 C17 1.415(6) . ?
C4 C8 1.483(5) . ?
C6 C1 1.422(5) . ?
C6 C7 1.428(5) . ?
C9 C8 1.090(5) . ?
C9 C10 1.486(5) . ?
O8 C43 1.371(5) . ?
O8 C48 1.411(6) . ?
O7 C45 1.369(5) . ?
O7 C47 1.426(6) . ?
C7 N1 1.300(4) . ?
C7 H7 0.9300 . ?
C10 C15 1.385(6) . ?
C10 C11 1.403(5) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C14 C13 1.374(5) . ?
C14 C15 1.382(5) . ?
C13 C12 1.388(5) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 C20 1.377(5) . ?
C19 C18 1.382(5) . ?
C19 H19 0.9300 . ?
C18 C23 1.392(4) . ?
C18 N1 1.434(4) . ?
Pt1 N1 1.949(3) . ?
Pt1 O1 1.993(2) . ?
C1 O1 1.308(4) . ?
C20 O5 1.360(4) . ?
C20 C21 1.425(5) . ?
C21 O6 1.359(4) . ?
C21 C22 1.375(5) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9300 . ?
C32 C33 1.395(5) . ?
C32 C37 1.419(5) . ?
C33 C34 1.372(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.407(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(5) . ?
C35 C39 1.459(5) . ?
C36 C37 1.426(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.425(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.139(5) . ?
C40 C41 1.465(5) . ?
C41 C42 1.389(6) . ?
C41 C46 1.389(6) . ?
C42 C43 1.395(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(6) . ?
C44 C45 1.375(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(5) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 Cl51 1.662(6) . ?
C49 Cl50 1.760(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
O5 C24 1.426(11) . ?
O5 C24' 1.49(3) . ?
C25 C24 1.488(7) . ?
C25 C26 1.523(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.503(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26' C27' 1.503(10) . ?
C26' C25' 1.509(10) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C25' C24' 1.490(10) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
O6 C28 1.400(10) . ?
O6 C28' 1.465(8) . ?
C28 C29 1.495(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.495(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.497(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28' C29' 1.499(7) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C30' C29' 1.494(8) . ?
C30' C31' 1.502(8) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?

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
C3 C2 C1 122.6(4) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C32 O2 Pt1 123.1(2) . . ?
C38 N2 C23 123.4(3) . . ?
C38 N2 Pt1 123.8(2) . . ?
C23 N2 Pt1 112.8(2) . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C12 O3 C16 117.4(3) . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C14 O4 C17 118.3(4) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C8 121.3(3) . . ?
C3 C4 C8 121.1(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 116.0(3) . . ?
C1 C6 C7 125.5(3) . . ?
C8 C9 C10 176.7(5) . . ?
C43 O8 C48 118.1(4) . . ?
C9 C8 C4 178.0(5) . . ?
C45 O7 C47 118.4(3) . . ?
N1 C7 C6 125.9(3) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C15 C10 C11 120.0(3) . . ?
C15 C10 C9 118.9(3) . . ?
C11 C10 C9 121.1(3) . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
O4 C14 C13 124.8(4) . . ?
O4 C14 C15 114.0(4) . . ?
C13 C14 C15 121.1(4) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O3 C12 C11 124.1(4) . . ?
O3 C12 C13 114.9(3) . . ?
C11 C12 C13 121.0(3) . . ?
C14 C15 C10 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C18 C23 120.0(3) . . ?
C19 C18 N1 124.8(3) . . ?
C23 C18 N1 115.3(3) . . ?
N1 Pt1 N2 83.82(11) . . ?
N1 Pt1 O2 179.46(10) . . ?
N2 Pt1 O2 95.68(10) . . ?
N1 Pt1 O1 95.54(10) . . ?
N2 Pt1 O1 178.93(11) . . ?
O2 Pt1 O1 84.96(9) . . ?
O1 C1 C2 117.0(3) . . ?
O1 C1 C6 125.6(3) . . ?
C2 C1 C6 117.3(3) . . ?
C1 O1 Pt1 123.1(2) . . ?
C7 N1 C18 123.0(3) . . ?
C7 N1 Pt1 124.3(2) . . ?
C18 N1 Pt1 112.7(2) . . ?
O5 C20 C19 124.2(3) . . ?
O5 C20 C21 116.4(3) . . ?
C19 C20 C21 119.3(3) . . ?
O6 C21 C22 124.8(3) . . ?
O6 C21 C20 115.9(3) . . ?
C22 C21 C20 119.3(3) . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C18 119.7(3) . . ?
C22 C23 N2 124.9(3) . . ?
C18 C23 N2 115.4(3) . . ?
O2 C32 C33 116.4(3) . . ?
O2 C32 C37 125.5(3) . . ?
C33 C32 C37 118.0(3) . . ?
C34 C33 C32 122.3(4) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 117.6(3) . . ?
C36 C35 C39 122.3(4) . . ?
C34 C35 C39 120.1(3) . . ?
C35 C36 C37 123.1(3) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C32 C37 C36 118.1(3) . . ?
C32 C37 C38 126.0(3) . . ?
C36 C37 C38 115.9(3) . . ?
N2 C38 C37 126.0(3) . . ?
N2 C38 H38 117.0 . . ?
C37 C38 H38 117.0 . . ?
C40 C39 C35 177.8(5) . . ?
C39 C40 C41 177.2(4) . . ?
C42 C41 C46 121.0(3) . . ?
C42 C41 C40 118.5(4) . . ?
C46 C41 C40 120.4(4) . . ?
C41 C42 C43 118.5(4) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
O8 C43 C44 116.0(4) . . ?
O8 C43 C42 123.2(4) . . ?
C44 C43 C42 120.8(4) . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
O7 C45 C44 115.2(3) . . ?
O7 C45 C46 124.3(4) . . ?
C44 C45 C46 120.5(4) . . ?
C45 C46 C41 119.0(4) . . ?
C45 C46 H46 120.5 . . ?
C41 C46 H46 120.5 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl51 C49 Cl50 113.8(4) . . ?
Cl51 C49 H49A 108.8 . . ?
Cl50 C49 H49A 108.8 . . ?
Cl51 C49 H49B 108.8 . . ?
Cl50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C20 O5 C24 115.8(5) . . ?
C20 O5 C24' 116.3(12) . . ?
C24 C25 C26 111.2(6) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O5 C24 C25 112.3(8) . . ?
O5 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
O5 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C27 C26 C25 113.0(6) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27' C26' C25' 112.1(10) . . ?
C27' C26' H26C 109.2 . . ?
C25' C26' H26C 109.2 . . ?
C27' C26' H26D 109.2 . . ?
C25' C26' H26D 109.2 . . ?
H26C C26' H26D 107.9 . . ?
C24' C25' C26' 112.7(10) . . ?
C24' C25' H25C 109.1 . . ?
C26' C25' H25C 109.1 . . ?
C24' C25' H25D 109.0 . . ?
C26' C25' H25D 109.0 . . ?
H25C C25' H25D 107.8 . . ?
O5 C24' C25' 106(2) . . ?
O5 C24' H24C 110.5 . . ?
C25' C24' H24C 110.5 . . ?
O5 C24' H24D 110.5 . . ?
C25' C24' H24D 110.5 . . ?
H24C C24' H24D 108.7 . . ?
C26' C27' H27D 109.3 . . ?
C26' C27' H27E 109.7 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.4 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C21 O6 C28 121.6(9) . . ?
C21 O6 C28' 115.0(5) . . ?
O6 C28 C29 116.6(15) . . ?
O6 C28 H28A 108.1 . . ?
C29 C28 H28A 108.1 . . ?
O6 C28 H28B 108.1 . . ?
C29 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 C30 114.0(10) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 113.8(10) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C28' C29' 106.9(8) . . ?
O6 C28' H28C 110.4 . . ?
C29' C28' H28C 110.4 . . ?
O6 C28' H28D 110.4 . . ?
C29' C28' H28D 110.4 . . ?
H28C C28' H28D 108.6 . . ?
C29' C30' C31' 113.1(7) . . ?
C29' C30' H30C 109.0 . . ?
C31' C30' H30C 109.0 . . ?
C29' C30' H30D 109.0 . . ?
C31' C30' H30D 109.0 . . ?
H30C C30' H30D 107.8 . . ?
C30' C29' C28' 113.6(7) . . ?
C30' C29' H29C 108.8 . . ?
C28' C29' H29C 108.8 . . ?
C30' C29' H29D 108.8 . . ?
C28' C29' H29D 108.8 . . ?
H29C C29' H29D 107.7 . . ?
C30' C31' H31D 107.4 . . ?
C30' C31' H31E 106.8 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 114.2 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?

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
C1 C2 C3 C4 0.6(7) . . . . ?
C6 C5 C4 C3 -0.4(6) . . . . ?
C6 C5 C4 C8 179.7(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C2 C3 C4 C8 -179.8(4) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C7 180.0(3) . . . . ?
C5 C6 C7 N1 179.7(3) . . . . ?
C1 C6 C7 N1 0.0(6) . . . . ?
C15 C10 C11 C12 -1.0(6) . . . . ?
C9 C10 C11 C12 -179.9(4) . . . . ?
C17 O4 C14 C13 -5.2(7) . . . . ?
C17 O4 C14 C15 175.2(4) . . . . ?
O4 C14 C13 C12 -179.2(4) . . . . ?
C15 C14 C13 C12 0.4(6) . . . . ?
C16 O3 C12 C11 -1.6(6) . . . . ?
C16 O3 C12 C13 176.7(4) . . . . ?
C10 C11 C12 O3 179.1(4) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C14 C13 C12 O3 -179.0(4) . . . . ?
C14 C13 C12 C11 -0.6(6) . . . . ?
O4 C14 C15 C10 179.1(4) . . . . ?
C13 C14 C15 C10 -0.4(6) . . . . ?
C11 C10 C15 C14 0.8(6) . . . . ?
C9 C10 C15 C14 179.7(4) . . . . ?
C20 C19 C18 C23 -1.6(5) . . . . ?
C20 C19 C18 N1 177.7(3) . . . . ?
C3 C2 C1 O1 179.0(4) . . . . ?
C3 C2 C1 C6 -1.2(6) . . . . ?
C5 C6 C1 O1 -179.2(3) . . . . ?
C7 C6 C1 O1 0.4(6) . . . . ?
C5 C6 C1 C2 1.1(5) . . . . ?
C7 C6 C1 C2 -179.3(3) . . . . ?
C2 C1 O1 Pt1 179.0(3) . . . . ?
C6 C1 O1 Pt1 -0.7(5) . . . . ?
C6 C7 N1 C18 178.6(3) . . . . ?
C6 C7 N1 Pt1 -0.2(5) . . . . ?
C19 C18 N1 C7 -0.4(5) . . . . ?
C23 C18 N1 C7 178.9(3) . . . . ?
C19 C18 N1 Pt1 178.4(3) . . . . ?
C23 C18 N1 Pt1 -2.3(4) . . . . ?
C18 C19 C20 O5 179.5(4) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
O5 C20 C21 O6 2.0(5) . . . . ?
C19 C20 C21 O6 -178.8(3) . . . . ?
O5 C20 C21 C22 -177.9(3) . . . . ?
C19 C20 C21 C22 1.2(6) . . . . ?
O6 C21 C22 C23 178.2(3) . . . . ?
C20 C21 C22 C23 -1.9(6) . . . . ?
C21 C22 C23 C18 0.8(5) . . . . ?
C21 C22 C23 N2 -178.7(3) . . . . ?
C19 C18 C23 C22 0.9(5) . . . . ?
N1 C18 C23 C22 -178.4(3) . . . . ?
C19 C18 C23 N2 -179.5(3) . . . . ?
N1 C18 C23 N2 1.2(4) . . . . ?
C38 N2 C23 C22 0.0(5) . . . . ?
Pt1 N2 C23 C22 -180.0(3) . . . . ?
C38 N2 C23 C18 -179.6(3) . . . . ?
Pt1 N2 C23 C18 0.5(4) . . . . ?
Pt1 O2 C32 C33 -178.2(3) . . . . ?
Pt1 O2 C32 C37 0.1(5) . . . . ?
O2 C32 C33 C34 179.3(4) . . . . ?
C37 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C33 C34 C35 C39 180.0(4) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C39 C35 C36 C37 -179.7(3) . . . . ?
O2 C32 C37 C36 -178.9(3) . . . . ?
C33 C32 C37 C36 -0.7(5) . . . . ?
O2 C32 C37 C38 -1.0(6) . . . . ?
C33 C32 C37 C38 177.2(4) . . . . ?
C35 C36 C37 C32 0.3(5) . . . . ?
C35 C36 C37 C38 -177.8(3) . . . . ?
C23 N2 C38 C37 -178.8(3) . . . . ?
Pt1 N2 C38 C37 1.1(5) . . . . ?
C32 C37 C38 N2 0.4(6) . . . . ?
C36 C37 C38 N2 178.3(3) . . . . ?
C46 C41 C42 C43 0.4(6) . . . . ?
C40 C41 C42 C43 -179.0(4) . . . . ?
C48 O8 C43 C44 -161.1(5) . . . . ?
C48 O8 C43 C42 19.7(7) . . . . ?
C41 C42 C43 O8 179.6(4) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
O8 C43 C44 C45 179.6(4) . . . . ?
C42 C43 C44 C45 -1.2(7) . . . . ?
C47 O7 C45 C44 177.5(4) . . . . ?
C47 O7 C45 C46 -1.5(6) . . . . ?
C43 C44 C45 O7 -178.1(4) . . . . ?
C43 C44 C45 C46 1.0(6) . . . . ?
O7 C45 C46 C41 178.8(4) . . . . ?
C44 C45 C46 C41 -0.2(6) . . . . ?
C42 C41 C46 C45 -0.6(6) . . . . ?
C40 C41 C46 C45 178.8(4) . . . . ?
C19 C20 O5 C24 -6.1(8) . . . . ?
C21 C20 O5 C24 172.9(7) . . . . ?
C19 C20 O5 C24' -21.7(18) . . . . ?
C21 C20 O5 C24' 157.3(17) . . . . ?
C20 O5 C24 C25 -179.8(7) . . . . ?
C26 C25 C24 O5 179.2(9) . . . . ?
C24 C25 C26 C27 176.0(10) . . . . ?
C27' C26' C25' C24' 87(4) . . . . ?
C20 O5 C24' C25' -173.6(17) . . . . ?
C26' C25' C24' O5 -175(2) . . . . ?
C22 C21 O6 C28 15.3(19) . . . . ?
C20 C21 O6 C28 -164.6(19) . . . . ?
C22 C21 O6 C28' 7.5(9) . . . . ?
C20 C21 O6 C28' -172.5(8) . . . . ?
C21 O6 C28 C29 176.6(14) . . . . ?
O6 C28 C29 C30 61(3) . . . . ?
C28 C29 C30 C31 69(3) . . . . ?
C21 O6 C28' C29' -176.2(7) . . . . ?
C31' C30' C29' C28' 177.3(10) . . . . ?
O6 C28' C29' C30' 77.8(14) . . . . ?

_refine_diff_density_max         1.668
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.079

