# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_(tBu-bpy)-Pt-(Rho4)2yellow
_database_code_depnum_ccdc_archive 'CCDC 2265665'
loop_
_audit_author_name
_audit_author_address
'Shunan Zhao '
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-08-25 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C70 H58.5 N4 O6 Pt)'
_chemical_formula_sum            'C140 H117 N8 O12 Pt2'
_chemical_formula_weight         2493.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3256(3)
_cell_length_b                   18.5591(8)
_cell_length_c                   21.9298(8)
_cell_angle_alpha                99.743(2)
_cell_angle_beta                 92.001(2)
_cell_angle_gamma                94.383(2)
_cell_volume                     3325.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.24
_cell_measurement_theta_min      4.93
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1107 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.6144. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1265
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47167
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.237
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10362
_reflns_number_total             11259
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.123
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11259
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0762P)²+13.9996P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-C61
 1.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O5) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C55A)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C56A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61A)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C44) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C62A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
4. Others
 Fixed Sof: O4(0.5) C55(0.5) C54(0.5) C56(0.5) H56(0.5) C62(0.5) H62A(0.5)
 H62B(0.5) C57(0.5) C59(0.5) H59(0.5) N4(0.5) C58(0.5) H58(0.5) H60A(0.5)
 H60B(0.5) H60C(0.5) H60D(0.5) H60E(0.5) C59A(0.5) H59A(0.5) N4A(0.5) C56A(0.5)
 H56A(0.5) C54A(0.5) C57A(0.5) C58A(0.5) H58A(0.5) C55A(0.5) C61A(0.5)
 H61A(0.5) H61B(0.5) C61(0.5) O4A(0.5) C62A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C62(H62A,H62B), C60(H60A,H60B), C61A(H61A,H61B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C4(H4), C2(H2), C26(H26), C10(H10), C23(H23), C22(H22),
 C30(H30), C9(H9), C33(H33), C32(H32), C48(H48), C49(H49), C52(H52), C39(H39),
 C41(H41), C40(H40), C42(H42), C56(H56), C59(H59), C58(H58), C59A(H59A),
 C56A(H56A), C58A(H58A), C65(H65), C68(H68), C66(H66), C67(H67)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C35(H35A,H35B,
 H35C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C18(H18A,
 H18B,H18C), C60(H60C,H60D,H60E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26618(3) 0.53417(2) 0.59328(2) 0.04584(11) Uani 1 1 d . . . . .
O1 O 0.6266(6) 0.4654(3) 0.95635(19) 0.0565(11) Uani 1 1 d . . . . .
N1 N 0.1831(6) 0.5520(3) 0.5083(2) 0.0416(10) Uani 1 1 d . . . . .
N2 N 0.3465(5) 0.4465(3) 0.5365(2) 0.0427(10) Uani 1 1 d . . . . .
C6 C 0.3070(7) 0.4409(3) 0.4753(3) 0.0415(12) Uani 1 1 d . . . . .
N3 N 0.6976(8) 0.3319(4) 1.1190(3) 0.0700(18) Uani 1 1 d . . . . .
C5 C 0.2266(6) 0.5040(3) 0.4588(3) 0.0406(12) Uani 1 1 d . . . . .
C1 C 0.1078(8) 0.6100(3) 0.4975(3) 0.0488(14) Uani 1 1 d . . . . .
H1 H 0.0755 0.6433 0.5318 0.059 Uiso 1 1 calc R . . . .
C7 C 0.3367(8) 0.3794(3) 0.4324(3) 0.0496(14) Uani 1 1 d . . . . .
H7 H 0.3079 0.3771 0.3898 0.060 Uiso 1 1 calc R . . . .
C4 C 0.1978(7) 0.5160(3) 0.3990(3) 0.0407(12) Uani 1 1 d . . . . .
H4 H 0.2304 0.4820 0.3653 0.049 Uiso 1 1 calc R . . . .
O4 O -0.1803(16) 0.8783(7) 0.8357(6) 0.063(3) Uani 0.5 1 d . U P A 1
C29 C 0.5788(8) 0.4027(4) 0.9794(3) 0.0502(14) Uani 1 1 d . . . . .
O2 O 0.4254(9) 0.2857(3) 0.8424(3) 0.0911(19) Uani 1 1 d . . . . .
C3 C 0.1223(7) 0.5766(3) 0.3872(3) 0.0449(13) Uani 1 1 d . . . . .
C31 C 0.6206(8) 0.3371(4) 1.0637(3) 0.0548(16) Uani 1 1 d . . . . .
C8 C 0.4077(9) 0.3215(4) 0.4518(3) 0.0548(15) Uani 1 1 d . . . . .
C2 C 0.0752(8) 0.6237(3) 0.4388(3) 0.0485(14) Uani 1 1 d . . . . .
H2 H 0.0204 0.6654 0.4334 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1020(8) 0.5944(3) 0.3221(3) 0.0482(14) Uani 1 1 d . . . . .
C21 C 0.4719(7) 0.4933(4) 0.7802(3) 0.0522(15) Uani 1 1 d . . . . .
C24 C 0.5705(7) 0.4716(4) 0.8980(3) 0.0500(14) Uani 1 1 d . . . . .
C46 C 0.1041(9) 0.6645(4) 0.6730(3) 0.0557(16) Uani 1 1 d . . . . .
C26 C 0.4137(8) 0.4320(4) 0.8032(3) 0.0520(15) Uani 1 1 d . . . . .
H26 H 0.3395 0.3969 0.7781 0.062 Uiso 1 1 calc R . . . .
C19 C 0.3604(8) 0.5146(4) 0.6708(3) 0.0497(14) Uani 1 1 d . . . . .
C10 C 0.4190(7) 0.3909(4) 0.5547(3) 0.0483(14) Uani 1 1 d . . . . .
H10 H 0.4495 0.3947 0.5973 0.058 Uiso 1 1 calc R . . . .
C23 C 0.6287(8) 0.5341(4) 0.8760(3) 0.0540(15) Uani 1 1 d . . . . .
H23 H 0.7015 0.5696 0.9014 0.065 Uiso 1 1 calc R . . . .
C22 C 0.5818(7) 0.5448(4) 0.8179(3) 0.0552(16) Uani 1 1 d . . . . .
H22 H 0.6237 0.5873 0.8030 0.066 Uiso 1 1 calc R . . . .
C25 C 0.4607(8) 0.4198(4) 0.8626(3) 0.0539(15) Uani 1 1 d . . . . .
C30 C 0.6546(8) 0.3974(4) 1.0350(3) 0.0534(15) Uani 1 1 d . . . . .
H30 H 0.7316 0.4357 1.0542 0.064 Uiso 1 1 calc R . . . .
C14 C 0.0707(9) 0.5249(4) 0.2740(3) 0.0544(15) Uani 1 1 d . . . . .
H14A H 0.1639 0.4957 0.2739 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.0534 0.5380 0.2329 0.082 Uiso 1 1 calc GR . . . .
H14C H -0.0254 0.4962 0.2841 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.4653(9) 0.3494(4) 0.9498(3) 0.0582(16) Uani 1 1 d . . . . .
C13 C -0.0397(10) 0.6422(4) 0.3170(3) 0.0635(18) Uani 1 1 d . . . . .
H13A H -0.1383 0.6175 0.3295 0.095 Uiso 1 1 calc GR . . . .
H13B H -0.0547 0.6499 0.2741 0.095 Uiso 1 1 calc GR . . . .
H13C H -0.0160 0.6898 0.3443 0.095 Uiso 1 1 calc GR . . . .
C20 C 0.4175(8) 0.5049(4) 0.7200(3) 0.0551(16) Uani 1 1 d . . . . .
C47 C 0.0333(10) 0.7208(4) 0.7143(3) 0.0617(18) Uani 1 1 d . . . . .
C45 C 0.1689(8) 0.6155(4) 0.6418(3) 0.0535(15) Uani 1 1 d . . . . .
C27 C 0.3915(9) 0.3541(4) 0.8875(3) 0.0627(18) Uani 1 1 d . . . . .
C34 C 0.8127(8) 0.3904(4) 1.1505(3) 0.0564(16) Uani 1 1 d . . . . .
H34A H 0.8253 0.3857 1.1946 0.068 Uiso 1 1 calc R . . . .
H34B H 0.7691 0.4382 1.1486 0.068 Uiso 1 1 calc R . . . .
C9 C 0.4511(8) 0.3296(4) 0.5151(3) 0.0530(15) Uani 1 1 d . . . . .
H9 H 0.5030 0.2919 0.5304 0.064 Uiso 1 1 calc R . . . .
C12 C 0.2603(9) 0.6362(4) 0.3087(3) 0.0598(17) Uani 1 1 d . . . . .
H12A H 0.2792 0.6819 0.3387 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.2523 0.6477 0.2667 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.3501 0.6057 0.3120 0.090 Uiso 1 1 calc GR . . . .
C33 C 0.4253(10) 0.2921(4) 0.9808(3) 0.0662(19) Uani 1 1 d . . . . .
H33 H 0.3433 0.2556 0.9626 0.079 Uiso 1 1 calc R . . . .
C32 C 0.4974(10) 0.2851(4) 1.0362(3) 0.067(2) Uani 1 1 d . . . . .
H32 H 0.4640 0.2450 1.0560 0.081 Uiso 1 1 calc R . . . .
C48 C -0.0799(9) 0.7019(4) 0.7557(3) 0.0599(17) Uani 1 1 d . . . . .
H48 H -0.1153 0.6517 0.7543 0.072 Uiso 1 1 calc R . . . .
C35 C 0.9762(9) 0.3899(5) 1.1228(3) 0.0672(19) Uani 1 1 d . . . . .
H35A H 0.9648 0.3945 1.0791 0.101 Uiso 1 1 calc GR . . . .
H35B H 1.0226 0.3437 1.1264 0.101 Uiso 1 1 calc GR . . . .
H35C H 1.0474 0.4312 1.1451 0.101 Uiso 1 1 calc GR . . . .
C15 C 0.4296(11) 0.2510(4) 0.4078(4) 0.070(2) Uani 1 1 d . . . . .
C38 C 0.2136(10) 0.3510(5) 0.8867(4) 0.072(2) Uani 1 1 d . U . . .
C49 C -0.1412(10) 0.7550(4) 0.7986(4) 0.071(2) Uani 1 1 d . . . . .
H49 H -0.2163 0.7416 0.8272 0.085 Uiso 1 1 calc R . . . .
C50 C -0.0910(12) 0.8279(5) 0.7990(4) 0.081(2) Uani 1 1 d . . . . .
C52 C 0.0825(11) 0.7936(5) 0.7163(4) 0.0742(17) Uani 1 1 d . U . . .
H52 H 0.1597 0.8067 0.6883 0.089 Uiso 1 1 calc R . . . .
O3 O 0.2716(14) 0.1966(6) 0.7792(5) 0.153(4) Uani 1 1 d . U . . .
C16 C 0.4329(14) 0.2619(5) 0.3399(4) 0.088(3) Uani 1 1 d . . . . .
H16A H 0.3282 0.2767 0.3269 0.132 Uiso 1 1 calc GR . . . .
H16B H 0.4547 0.2158 0.3136 0.132 Uiso 1 1 calc GR . . . .
H16C H 0.5177 0.3002 0.3358 0.132 Uiso 1 1 calc GR . . . .
C17 C 0.5913(15) 0.2211(6) 0.4224(4) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.6801 0.2575 0.4181 0.146 Uiso 1 1 calc GR . . . .
H17B H 0.6030 0.1756 0.3934 0.146 Uiso 1 1 calc GR . . . .
H17C H 0.5940 0.2111 0.4648 0.146 Uiso 1 1 calc GR . . . .
C39 C 0.1244(13) 0.3996(6) 0.9215(5) 0.091(3) Uani 1 1 d . U . . .
H39 H 0.1744 0.4385 0.9515 0.109 Uiso 1 1 calc R . . . .
C51 C 0.0212(14) 0.8496(5) 0.7591(5) 0.088(3) Uani 1 1 d . . . . .
C36 C 0.6871(12) 0.2597(6) 1.1441(4) 0.091(3) Uani 1 1 d . . . . .
H36A H 0.6517 0.2182 1.1105 0.109 Uiso 1 1 calc R . . . .
H36B H 0.7939 0.2510 1.1614 0.109 Uiso 1 1 calc R . . . .
C43 C 0.1474(13) 0.2939(6) 0.8450(5) 0.093(3) Uani 1 1 d . U . . .
C44 C 0.2724(15) 0.2553(7) 0.8203(6) 0.103(3) Uani 1 1 d . U . . .
C37 C 0.5741(15) 0.2659(9) 1.1909(6) 0.125(4) Uani 1 1 d . . . . .
H37A H 0.4704 0.2770 1.1736 0.188 Uiso 1 1 calc GR . . . .
H37B H 0.6132 0.3055 1.2248 0.188 Uiso 1 1 calc GR . . . .
H37C H 0.5602 0.2196 1.2066 0.188 Uiso 1 1 calc GR . . . .
C41 C -0.1001(17) 0.3342(7) 0.8697(6) 0.117(2) Uani 1 1 d . U . . .
H41 H -0.2139 0.3296 0.8625 0.141 Uiso 1 1 calc R . . . .
C40 C -0.0484(16) 0.3899(7) 0.9113(6) 0.118(2) Uani 1 1 d . U . . .
H40 H -0.1186 0.4218 0.9334 0.141 Uiso 1 1 calc R . . . .
C53 C 0.0728(18) 0.9291(6) 0.7599(6) 0.121(5) Uani 1 1 d . . . . .
C18 C 0.2869(19) 0.1969(6) 0.4156(7) 0.134(5) Uani 1 1 d . . . . .
H18A H 0.2899 0.1871 0.4582 0.201 Uiso 1 1 calc GR . . . .
H18B H 0.2935 0.1509 0.3866 0.201 Uiso 1 1 calc GR . . . .
H18C H 0.1858 0.2179 0.4070 0.201 Uiso 1 1 calc GR . . . .
C55 C -0.121(2) 0.9489(9) 0.8443(9) 0.064(4) Uani 0.5 1 d . U P A 1
C42 C -0.0255(17) 0.2816(8) 0.8348(7) 0.121(2) Uani 1 1 d . U . . .
H42 H -0.0793 0.2415 0.8070 0.145 Uiso 1 1 calc R . . . .
C54 C -0.008(2) 0.9755(9) 0.8083(8) 0.062(4) Uani 0.5 1 d . U P A 1
C56 C -0.176(2) 0.9935(8) 0.8958(8) 0.063(4) Uani 0.5 1 d . U P A 1
H56 H -0.2523 0.9735 0.9210 0.076 Uiso 0.5 1 calc R . P A 1
C62 C -0.117(3) 1.1931(12) 0.9764(10) 0.092(6) Uani 0.5 1 d . U P A 1
H62A H -0.2001 1.2214 0.9985 0.111 Uiso 0.5 1 calc R . P A 1
H62B H -0.0885 1.2143 0.9393 0.111 Uiso 0.5 1 calc R . P A 1
C57 C -0.119(2) 1.0687(10) 0.9107(9) 0.077(4) Uani 0.5 1 d . U P A 1
C59 C 0.051(2) 1.0491(8) 0.8233(7) 0.063(3) Uani 0.5 1 d . U P A 1
H59 H 0.1312 1.0680 0.7991 0.076 Uiso 0.5 1 calc R . P A 1
N4 N -0.1722(18) 1.1140(7) 0.9598(7) 0.074(3) Uani 0.5 1 d . U P A 1
C58 C -0.006(2) 1.0949(9) 0.8730(8) 0.071(4) Uani 0.5 1 d . U P A 1
H58 H 0.0333 1.1452 0.8814 0.085 Uiso 0.5 1 calc R . P A 1
C60 C -0.313(2) 1.0837(10) 1.0009(9) 0.155(6) Uani 1 1 d D U . . .
H60A H -0.3039 1.0321 1.0057 0.186 Uiso 0.5 1 calc R . P A 1
H60B H -0.3179 1.1150 1.0420 0.186 Uiso 0.5 1 calc R . P A 1
H60C H -0.2864 1.0653 0.9582 0.232 Uiso 0.5 1 calc GR . P A 2
H60D H -0.3045 1.1374 1.0082 0.232 Uiso 0.5 1 calc GR . P A 2
H60E H -0.4237 1.0654 1.0075 0.232 Uiso 0.5 1 calc GR . P A 2
C59A C 0.145(3) 1.0457(14) 0.8533(13) 0.114(7) Uani 0.5 1 d . U P A 2
H59A H 0.2383 1.0627 0.8346 0.137 Uiso 0.5 1 calc R . P A 2
N4A N -0.073(4) 1.0998(16) 0.9985(14) 0.157(9) Uani 0.5 1 d . U P A 2
C56A C -0.103(3) 0.9884(14) 0.9216(13) 0.110(7) Uani 0.5 1 d . U P A 2
H56A H -0.1800 0.9680 0.9463 0.131 Uiso 0.5 1 calc R . P A 2
C54A C 0.064(3) 0.9766(12) 0.8282(11) 0.089(6) Uani 0.5 1 d . U P A 2
C57A C -0.025(4) 1.0590(18) 0.9400(16) 0.138(10) Uani 0.5 1 d . U P A 2
C58A C 0.090(4) 1.0877(16) 0.9036(14) 0.123(8) Uani 0.5 1 d . U P A 2
H58A H 0.1301 1.1377 0.9144 0.147 Uiso 0.5 1 calc R . P A 2
C55A C -0.061(3) 0.9501(13) 0.8644(12) 0.095(7) Uani 0.5 1 d . U P A 2
C61A C -0.207(4) 1.0594(18) 1.0418(15) 0.138(10) Uani 0.5 1 d . U P A 2
H61A H -0.2059 1.0054 1.0376 0.166 Uiso 0.5 1 calc R . P A 2
H61B H -0.2086 1.0836 1.0856 0.166 Uiso 0.5 1 calc R . P A 2
C61 C -0.461(5) 1.092(3) 0.954(2) 0.24(2) Uani 0.5 1 d D U P A 1
O4A O -0.130(2) 0.8761(9) 0.8528(8) 0.082(5) Uani 0.5 1 d . U P A 2
O5 O -0.0298(15) 0.9498(6) 0.7033(6) 0.157(4) Uani 1 1 d . U . . .
C64 C 0.2405(16) 0.9446(6) 0.7421(6) 0.104(3) Uani 1 1 d . U . . .
C65 C 0.3717(18) 0.9387(7) 0.7707(7) 0.124(4) Uani 1 1 d . U . . .
H65 H 0.3695 0.9239 0.8101 0.149 Uiso 1 1 calc R . . . .
C68 C 0.3856(19) 0.9869(8) 0.6569(7) 0.129(4) Uani 1 1 d . U . . .
H68 H 0.3880 1.0037 0.6183 0.155 Uiso 1 1 calc R . . . .
C69 C 0.2394(19) 0.9693(7) 0.6852(7) 0.121(4) Uani 1 1 d . U . . .
C66 C 0.528(2) 0.9545(8) 0.7442(8) 0.141(5) Uani 1 1 d . U . . .
H66 H 0.6291 0.9487 0.7638 0.169 Uiso 1 1 calc R . . . .
O6 O 0.009(2) 0.9866(9) 0.6129(8) 0.225(6) Uani 1 1 d . U . . .
C70 C 0.091(3) 0.9724(10) 0.6661(10) 0.160(6) Uani 1 1 d . U . . .
C67 C 0.514(2) 0.9782(9) 0.6884(9) 0.148(5) Uani 1 1 d . U . . .
H67 H 0.6132 0.9897 0.6705 0.177 Uiso 1 1 calc R . . . .
C63 C 0.040(2) 1.1909(11) 1.0212(9) 0.161(6) Uani 1 1 d . U . . .
C62A C -0.044(3) 1.2232(13) 0.9897(11) 0.093(6) Uani 0.5 1 d . U P A 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
Pt1 N1 2.053(5) . ?
Pt1 N2 2.046(5) . ?
Pt1 C19 1.949(7) . ?
Pt1 C45 1.942(7) . ?
O1 C29 1.383(8) . ?
O1 C24 1.374(7) . ?
N1 C5 1.362(7) . ?
N1 C1 1.337(8) . ?
N2 C6 1.356(7) . ?
N2 C10 1.343(8) . ?
C6 C5 1.481(8) . ?
C6 C7 1.395(9) . ?
N3 C31 1.373(8) . ?
N3 C34 1.455(9) . ?
N3 C36 1.529(13) . ?
C5 C4 1.383(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(8) . ?
O4 C50 1.404(15) . ?
O4 C55 1.34(2) . ?
C29 C30 1.375(9) . ?
C29 C28 1.374(9) . ?
O2 C27 1.521(10) . ?
O2 C44 1.390(13) . ?
C3 C2 1.396(9) . ?
C3 C11 1.525(8) . ?
C31 C30 1.389(10) . ?
C31 C32 1.399(10) . ?
C8 C9 1.403(10) . ?
C8 C15 1.515(10) . ?
C2 H2 0.9500 . ?
C11 C14 1.520(9) . ?
C11 C13 1.541(9) . ?
C11 C12 1.541(10) . ?
C21 C26 1.384(10) . ?
C21 C22 1.407(10) . ?
C21 C20 1.436(9) . ?
C24 C23 1.390(9) . ?
C24 C25 1.388(9) . ?
C46 C47 1.440(10) . ?
C46 C45 1.214(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.406(9) . ?
C19 C20 1.210(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.361(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.370(9) . ?
C22 H22 0.9500 . ?
C25 C27 1.503(10) . ?
C30 H30 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 C27 1.497(9) . ?
C28 C33 1.382(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C47 C48 1.397(11) . ?
C47 C52 1.374(11) . ?
C27 C38 1.478(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.510(10) . ?
C9 H9 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.368(10) . ?
C32 H32 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.384(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C15 C16 1.538(11) . ?
C15 C17 1.539(13) . ?
C15 C18 1.529(15) . ?
C38 C39 1.363(13) . ?
C38 C43 1.345(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(12) . ?
C50 C51 1.386(13) . ?
C50 O4A 1.418(18) . ?
C52 H52 0.9500 . ?
C52 C51 1.415(12) . ?
O3 C44 1.292(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.441(16) . ?
C51 C53 1.503(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.412(16) . ?
C43 C44 1.383(16) . ?
C43 C42 1.443(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.293(17) . ?
C41 C42 1.341(18) . ?
C40 H40 0.9500 . ?
C53 C54 1.468(19) . ?
C53 C54A 1.61(3) . ?
C53 O5 1.598(18) . ?
C53 C64 1.483(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C55 C54 1.37(2) . ?
C55 C56 1.40(2) . ?
C42 H42 0.9500 . ?
C54 C59 1.40(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.42(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 N4 1.48(3) . ?
C62 C63 1.61(3) . ?
C57 N4 1.36(2) . ?
C57 C58 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C58 1.38(2) . ?
N4 C60 1.63(2) . ?
C58 H58 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 C61A 1.39(3) . ?
C60 C61 1.608(10) . ?
C59A H59A 0.9500 . ?
C59A C54A 1.42(3) . ?
C59A C58A 1.35(4) . ?
N4A C57A 1.46(4) . ?
N4A C61A 1.70(4) . ?
N4A C63 1.85(3) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.41(4) . ?
C56A C55A 1.41(3) . ?
C54A C55A 1.43(3) . ?
C57A C58A 1.40(4) . ?
C58A H58A 0.9500 . ?
C55A O4A 1.43(3) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
O5 C70 1.40(2) . ?
C64 C65 1.261(17) . ?
C64 C69 1.401(18) . ?
C65 H65 0.9500 . ?
C65 C66 1.48(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.425(19) . ?
C68 C67 1.29(2) . ?
C69 C70 1.30(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.37(2) . ?
O6 C70 1.41(2) . ?
C67 H67 0.9500 . ?
C63 C62A 1.22(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N1 79.23(19) . . ?
C19 Pt1 N1 175.5(2) . . ?
C19 Pt1 N2 97.2(2) . . ?
C45 Pt1 N1 96.2(2) . . ?
C45 Pt1 N2 174.0(2) . . ?
C45 Pt1 C19 87.6(3) . . ?
C24 O1 C29 118.4(5) . . ?
C5 N1 Pt1 115.4(4) . . ?
C1 N1 Pt1 126.0(4) . . ?
C1 N1 C5 118.1(5) . . ?
C6 N2 Pt1 115.8(4) . . ?
C10 N2 Pt1 126.2(4) . . ?
C10 N2 C6 117.6(5) . . ?
N2 C6 C5 114.5(5) . . ?
N2 C6 C7 121.8(5) . . ?
C7 C6 C5 123.7(5) . . ?
C31 N3 C34 121.1(6) . . ?
C31 N3 C36 121.0(6) . . ?
C34 N3 C36 117.2(6) . . ?
N1 C5 C6 114.4(5) . . ?
N1 C5 C4 120.9(5) . . ?
C4 C5 C6 124.8(5) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(6) . . ?
C2 C1 H1 118.6 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.5(5) . . ?
C3 C4 H4 119.2 . . ?
C55 O4 C50 116.2(13) . . ?
C30 C29 O1 114.5(6) . . ?
C28 C29 O1 123.5(6) . . ?
C28 C29 C30 122.0(6) . . ?
C44 O2 C27 103.3(8) . . ?
C4 C3 C2 116.2(5) . . ?
C4 C3 C11 122.4(5) . . ?
C2 C3 C11 121.3(5) . . ?
N3 C31 C30 120.9(6) . . ?
N3 C31 C32 121.7(6) . . ?
C30 C31 C32 117.2(6) . . ?
C7 C8 C9 116.7(6) . . ?
C7 C8 C15 122.1(6) . . ?
C9 C8 C15 121.1(6) . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C3 C11 C13 111.3(5) . . ?
C3 C11 C12 107.2(5) . . ?
C14 C11 C3 111.3(5) . . ?
C14 C11 C13 108.2(5) . . ?
C14 C11 C12 109.2(6) . . ?
C12 C11 C13 109.7(6) . . ?
C26 C21 C22 118.3(6) . . ?
C26 C21 C20 120.5(6) . . ?
C22 C21 C20 121.2(6) . . ?
O1 C24 C23 115.9(6) . . ?
O1 C24 C25 123.0(6) . . ?
C25 C24 C23 121.1(6) . . ?
C45 C46 C47 175.3(7) . . ?
C21 C26 H26 118.9 . . ?
C21 C26 C25 122.2(6) . . ?
C25 C26 H26 118.9 . . ?
C20 C19 Pt1 177.6(6) . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.3(6) . . ?
C9 C10 H10 118.4 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C24 C25 C26 117.6(6) . . ?
C24 C25 C27 121.1(6) . . ?
C26 C25 C27 121.3(6) . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 C33 116.1(6) . . ?
C33 C28 C27 122.8(6) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C20 C21 175.3(7) . . ?
C48 C47 C46 120.1(7) . . ?
C52 C47 C46 120.8(8) . . ?
C52 C47 C48 119.0(7) . . ?
C46 C45 Pt1 177.5(7) . . ?
C25 C27 O2 107.9(6) . . ?
C28 C27 O2 108.4(6) . . ?
C28 C27 C25 112.4(6) . . ?
C38 C27 O2 103.7(6) . . ?
C38 C27 C25 111.2(6) . . ?
C38 C27 C28 112.7(7) . . ?
N3 C34 H34A 108.9 . . ?
N3 C34 H34B 108.9 . . ?
N3 C34 C35 113.2(6) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 C33 H33 118.2 . . ?
C32 C33 C28 123.5(7) . . ?
C32 C33 H33 118.2 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(7) . . ?
C33 C32 H32 120.2 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.1(7) . . ?
C49 C48 H48 119.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8 C15 C16 112.4(6) . . ?
C8 C15 C17 110.9(7) . . ?
C8 C15 C18 106.6(8) . . ?
C16 C15 C17 106.0(8) . . ?
C18 C15 C16 109.6(9) . . ?
C18 C15 C17 111.4(9) . . ?
C39 C38 C27 126.0(8) . . ?
C43 C38 C27 111.0(8) . . ?
C43 C38 C39 123.0(9) . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.7(8) . . ?
C50 C49 H49 120.7 . . ?
C49 C50 O4 114.7(9) . . ?
C49 C50 C51 122.5(8) . . ?
C49 C50 O4A 114.1(10) . . ?
C51 C50 O4 122.1(9) . . ?
C51 C50 O4A 121.5(10) . . ?
C47 C52 H52 119.2 . . ?
C47 C52 C51 121.7(8) . . ?
C51 C52 H52 119.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 C39 H39 121.1 . . ?
C38 C39 C40 117.8(10) . . ?
C40 C39 H39 121.1 . . ?
C50 C51 C52 117.1(8) . . ?
C50 C51 C53 121.6(8) . . ?
C52 C51 C53 121.3(8) . . ?
N3 C36 H36A 110.3 . . ?
N3 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 N3 107.2(10) . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
C38 C43 C44 107.1(10) . . ?
C38 C43 C42 120.6(11) . . ?
C44 C43 C42 132.3(11) . . ?
O3 C44 O2 114.3(11) . . ?
O3 C44 C43 131.0(12) . . ?
C43 C44 O2 114.6(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C41 H41 113.6 . . ?
C40 C41 C42 132.9(15) . . ?
C42 C41 H41 113.6 . . ?
C39 C40 H40 122.7 . . ?
C41 C40 C39 114.5(13) . . ?
C41 C40 H40 122.7 . . ?
C51 C53 C54A 111.1(12) . . ?
C51 C53 O5 104.2(11) . . ?
C54 C53 C51 110.3(10) . . ?
C54 C53 O5 95.4(11) . . ?
C54 C53 C64 124.8(13) . . ?
O5 C53 C54A 119.5(12) . . ?
C64 C53 C51 115.3(10) . . ?
C64 C53 C54A 105.0(14) . . ?
C64 C53 O5 101.9(10) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C55 C54 123.6(15) . . ?
O4 C55 C56 115.0(16) . . ?
C54 C55 C56 121.3(16) . . ?
C43 C42 H42 124.4 . . ?
C41 C42 C43 111.1(13) . . ?
C41 C42 H42 124.4 . . ?
C55 C54 C53 123.7(14) . . ?
C55 C54 C59 118.8(15) . . ?
C59 C54 C53 116.9(14) . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.3(16) . . ?
C57 C56 H56 119.9 . . ?
H62A C62 H62B 109.3 . . ?
N4 C62 H62A 111.5 . . ?
N4 C62 H62B 111.5 . . ?
N4 C62 C63 101.5(16) . . ?
C63 C62 H62A 111.5 . . ?
C63 C62 H62B 111.5 . . ?
N4 C57 C56 121.9(17) . . ?
N4 C57 C58 120.6(16) . . ?
C58 C57 C56 117.5(16) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 C54 120.8(15) . . ?
C58 C59 H59 119.6 . . ?
C62 N4 C60 116.3(14) . . ?
C57 N4 C62 123.5(16) . . ?
C57 N4 C60 120.0(14) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(16) . . ?
C59 C58 H58 119.4 . . ?
N4 C60 H60A 112.6 . . ?
N4 C60 H60B 112.6 . . ?
H60A C60 H60B 110.1 . . ?
H60C C60 H60D 109.5 . . ?
H60C C60 H60E 109.5 . . ?
H60D C60 H60E 109.5 . . ?
C61A C60 H60C 109.5 . . ?
C61A C60 H60D 109.5 . . ?
C61A C60 H60E 109.5 . . ?
C61 C60 N4 96(2) . . ?
C61 C60 H60A 112.6 . . ?
C61 C60 H60B 112.6 . . ?
C54A C59A H59A 119.7 . . ?
C58A C59A H59A 119.7 . . ?
C58A C59A C54A 121(3) . . ?
C57A N4A C61A 120(3) . . ?
C57A N4A C63 113(2) . . ?
C61A N4A C63 126(2) . . ?
C57A C56A H56A 122.1 . . ?
C57A C56A C55A 116(3) . . ?
C55A C56A H56A 122.1 . . ?
C59A C54A C53 129(2) . . ?
C59A C54A C55A 116(2) . . ?
C55A C54A C53 114.7(19) . . ?
C56A C57A N4A 116(3) . . ?
C58A C57A N4A 123(3) . . ?
C58A C57A C56A 121(3) . . ?
C59A C58A C57A 121(3) . . ?
C59A C58A H58A 119.3 . . ?
C57A C58A H58A 119.3 . . ?
C56A C55A C54A 124(2) . . ?
C56A C55A O4A 112(2) . . ?
O4A C55A C54A 123(2) . . ?
C60 C61A N4A 80(2) . . ?
C60 C61A H61A 115.3 . . ?
C60 C61A H61B 115.3 . . ?
N4A C61A H61A 115.3 . . ?
N4A C61A H61B 115.3 . . ?
H61A C61A H61B 112.3 . . ?
C50 O4A C55A 119.7(16) . . ?
C70 O5 C53 102.1(13) . . ?
C65 C64 C53 129.2(14) . . ?
C65 C64 C69 120.8(14) . . ?
C69 C64 C53 109.9(13) . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.3(16) . . ?
C66 C65 H65 119.3 . . ?
C69 C68 H68 123.0 . . ?
C67 C68 H68 123.0 . . ?
C67 C68 C69 114.0(16) . . ?
C64 C69 C68 121.4(15) . . ?
C70 C69 C64 109.1(16) . . ?
C70 C69 C68 129.5(17) . . ?
C65 C66 H66 123.3 . . ?
C67 C66 C65 113.3(17) . . ?
C67 C66 H66 123.3 . . ?
O5 C70 O6 105.0(17) . . ?
C69 C70 O5 117.0(18) . . ?
C69 C70 O6 138(2) . . ?
C68 C67 C66 129.1(19) . . ?
C68 C67 H67 115.5 . . ?
C66 C67 H67 115.5 . . ?
C62A C63 N4A 96(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.791 0.000 0.500 609.9 50.6 ?
2 0.475 0.111 0.111 7.2 1.0 ?
3 0.525 0.889 0.889 7.2 1.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_(CF3-bpy)-Pt-(Rho4)2
_database_code_depnum_ccdc_archive 'CCDC 2265667'
loop_
_audit_author_name
_audit_author_address
'Shunan Zhao '
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C64 H46 F6 N4 O6 Pt), C2 H3 N'
_chemical_formula_sum            'C130 H95 F12 N9 O12 Pt2'
_chemical_formula_weight         2593.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8438(5)
_cell_length_b                   15.9016(8)
_cell_length_c                   17.1632(8)
_cell_angle_alpha                97.148(2)
_cell_angle_beta                 101.302(2)
_cell_angle_gamma                103.266(3)
_cell_volume                     2779.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.24
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    5.386
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.3881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1273 before and 0.0696 after correction. The Ratio of minimum to maximum transmission is 0.5157. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28266
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.299
_diffrn_reflns_theta_max         65.299
_diffrn_reflns_theta_min         2.668
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8409
_reflns_number_total             9381
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.717
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         9381
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+10.1881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O2A)
\\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C25A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(O5A)
\\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29A) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Fixed Sof: F1(0.33333) F2(0.66667) F3(0.66667) O2(0.5) O3(0.5) O5(0.66667)
 O6(0.66667) C21(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5)
 C36(0.5) H36(0.5) C37(0.5) C32(0.5) C38(0.5) C47(0.66667) C54(0.5) H54A(0.5)
 H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C63(0.66667) C62(0.66667)
 H62(0.66667) C61(0.66667) H61(0.66667) C60(0.66667) H60(0.66667) C59(0.66667)
 H59(0.66667) C58(0.66667) C64(0.66667) F1A(0.33333) F2A(0.66667) F3A(0.33333)
 O2A(0.5) O3A(0.5) O5A(0.33333) O6A(0.33333) C0AA(0.5) H0AA(0.5) H0AB(0.5)
 C21A(0.5) C22A(0.5) C27A(0.5) C26A(0.5) H26A(0.5) C25A(0.5) H25A(0.5)
 C24A(0.5) H24A(0.5) C23A(0.5) H23A(0.5) C28A(0.5) C47A(0.33333) C52A(0.33333)
 H52A(0.33333) C53A(0.33333) C48A(0.33333) C49A(0.33333) H49A(0.33333)
 C50A(0.33333) H50A(0.33333) C51A(0.33333) H51A(0.33333) C54A(0.33333)
 C55A(0.5) H55D(0.5) H55E(0.5) H55F(0.5) N5(0.5) C65(0.5) C66(0.5) H66A(0.5)
 H66B(0.5) H66C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C28(H28C,H28D), C30(H30A,H30B), C56(H56A,H56B), C54(H54A,
 H54B), C0AA(H0AA,H0AB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C16(H16), C17(H17),
 C20(H20), C24(H24), C26(H26), C27(H27), C42(H42), C43(H43), C46(H46), C50(H50),
  C52(H52), C53(H53), C33(H33), C34(H34), C35(H35), C36(H36), C62(H62),
 C61(H61), C60(H60), C59(H59), C26A(H26A), C25A(H25A), C24A(H24A), C23A(H23A),
 C52A(H52A), C49A(H49A), C50A(H50A), C51A(H51A)
4.c Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C32), C63(C62,C61,C60,C59,C58), C22A(C27A,C26A,C25A,C24A,
 C23A), C52A(C53A,C48A,C49A,C50A,C51A)
4.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C57(H57A,H57B,H57C), C29(H29A,H29B,H29C), C55(H55A,H55B,
 H55C), C29A(H29D,H29E,H29F), C55A(H55D,H55E,H55F), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.04196(3) 0.67142(2) 0.03440(2) 0.04382(13) Uani 1 1 d . . . . .
F4 F -0.4556(6) 0.8036(4) -0.1991(4) 0.0844(16) Uani 1 1 d . . . . .
F5 F -0.3008(6) 0.9212(4) -0.1614(4) 0.0914(19) Uani 1 1 d . . . . .
F6 F -0.4370(6) 0.8882(4) -0.0890(4) 0.0821(16) Uani 1 1 d . . . . .
O1 O 0.5598(5) 0.3300(4) 0.0511(3) 0.0523(12) Uani 1 1 d . . . . .
O4 O 0.3224(8) 1.0460(4) 0.4851(3) 0.082(2) Uani 1 1 d . . . . .
N1 N -0.0147(5) 0.6062(4) -0.0829(3) 0.0390(12) Uani 1 1 d . . . . .
N2 N -0.1026(6) 0.7291(4) -0.0128(3) 0.0417(12) Uani 1 1 d . . . . .
N3 N 0.8856(8) 0.1883(5) 0.1464(5) 0.071(2) Uani 1 1 d . . . . .
N4 N 0.5332(10) 1.1524(5) 0.7605(5) 0.086(3) Uani 1 1 d . . . . .
C1 C 0.0259(7) 0.5383(5) -0.1126(4) 0.0452(15) Uani 1 1 d . . . . .
H1 H 0.089853 0.519308 -0.078089 0.054 Uiso 1 1 calc R . . . .
C2 C -0.0212(7) 0.4951(5) -0.1908(4) 0.0467(16) Uani 1 1 d . . . . .
H2 H 0.007492 0.445846 -0.209642 0.056 Uiso 1 1 calc R . . . .
C3 C -0.1110(7) 0.5244(5) -0.2418(4) 0.0497(17) Uani 1 1 d . . . . .
C4 C -0.1540(7) 0.5936(5) -0.2128(4) 0.0470(16) Uani 1 1 d . . . . .
H4 H -0.216607 0.613583 -0.247301 0.056 Uiso 1 1 calc R . . . .
C5 C -0.1060(6) 0.6344(5) -0.1329(4) 0.0432(15) Uani 1 1 d . . . . .
C6 C -0.1507(7) 0.7045(4) -0.0932(4) 0.0411(14) Uani 1 1 d . . . . .
C7 C -0.2408(7) 0.7430(5) -0.1342(5) 0.0463(16) Uani 1 1 d . . . . .
H7 H -0.274826 0.725600 -0.190798 0.056 Uiso 1 1 calc R . . . .
C8 C -0.2801(7) 0.8078(5) -0.0901(5) 0.0495(17) Uani 1 1 d . . . . .
C9 C -0.2336(8) 0.8296(5) -0.0085(5) 0.0525(18) Uani 1 1 d . . . . .
H9 H -0.262914 0.871608 0.022263 0.063 Uiso 1 1 calc R . . . .
C10 C -0.1436(8) 0.7900(5) 0.0287(5) 0.0500(17) Uani 1 1 d . . . . .
H10 H -0.109711 0.806263 0.085394 0.060 Uiso 1 1 calc R . . . .
C11 C -0.1620(11) 0.4795(7) -0.3278(6) 0.075(3) Uani 1 1 d . . . . .
C12 C -0.3688(9) 0.8541(6) -0.1352(6) 0.061(2) Uani 1 1 d . . . . .
C13 C 0.1791(7) 0.6114(5) 0.0648(4) 0.0458(16) Uani 1 1 d . . . . .
C14 C 0.2552(7) 0.5665(4) 0.0722(4) 0.0414(15) Uani 1 1 d . . . . .
C15 C 0.3342(7) 0.5083(4) 0.0703(4) 0.0400(14) Uani 1 1 d . . . . .
C16 C 0.3219(7) 0.4491(5) -0.0015(4) 0.0434(15) Uani 1 1 d . . . . .
H16 H 0.258963 0.449835 -0.048323 0.052 Uiso 1 1 calc R . . . .
C17 C 0.3971(7) 0.3909(4) -0.0061(4) 0.0421(15) Uani 1 1 d . . . . .
H17 H 0.385602 0.351799 -0.055070 0.051 Uiso 1 1 calc R . . . .
C18 C 0.4897(7) 0.3896(4) 0.0615(4) 0.0428(15) Uani 1 1 d . . . . .
C19 C 0.5076(8) 0.4462(5) 0.1342(4) 0.0496(17) Uani 1 1 d . . . . .
C20 C 0.4304(7) 0.5043(5) 0.1360(4) 0.0458(16) Uani 1 1 d . . . . .
H20 H 0.443660 0.543941 0.184940 0.055 Uiso 1 1 calc R . . . .
C22 C 0.6787(9) 0.3774(6) 0.1913(5) 0.0565(19) Uani 1 1 d . . . . .
C23 C 0.6539(8) 0.3248(5) 0.1161(4) 0.0508(17) Uani 1 1 d . . . . .
C24 C 0.7200(7) 0.2621(5) 0.1000(5) 0.0505(17) Uani 1 1 d . . . . .
H24 H 0.701039 0.228591 0.047305 0.061 Uiso 1 1 calc R . . . .
C25 C 0.8151(8) 0.2483(5) 0.1620(5) 0.0547(18) Uani 1 1 d . . . . .
C26 C 0.8399(8) 0.2996(6) 0.2386(5) 0.0573(19) Uani 1 1 d . . . . .
H26 H 0.902281 0.290759 0.281895 0.069 Uiso 1 1 calc R . . . .
C27 C 0.7749(8) 0.3624(6) 0.2513(5) 0.0576(19) Uani 1 1 d . . . . .
H27 H 0.796135 0.397554 0.303494 0.069 Uiso 1 1 calc R . . . .
C28 C 0.8509(12) 0.1328(7) 0.0685(7) 0.082(3) Uani 1 1 d . . . . .
H28A H 0.833267 0.168301 0.026213 0.098 Uiso 0.75(2) 1 calc R . P A 1
H28B H 0.925412 0.109333 0.060496 0.098 Uiso 0.75(2) 1 calc R . P A 1
H28C H 0.757056 0.103006 0.058600 0.098 Uiso 0.25(2) 1 calc R . P A 2
H28D H 0.859468 0.172259 0.028497 0.098 Uiso 0.25(2) 1 calc R . P A 2
C30 C 0.9750(12) 0.1660(8) 0.2128(7) 0.087(3) Uani 1 1 d . . . . .
H30A H 1.028794 0.221006 0.248969 0.105 Uiso 1 1 calc R . . . .
H30B H 1.034443 0.136875 0.189635 0.105 Uiso 1 1 calc R . . . .
C31 C 0.9077(17) 0.1072(11) 0.2621(10) 0.120(5) Uani 1 1 d . . . . .
H31A H 0.874330 0.047331 0.231130 0.179 Uiso 1 1 calc GR . . . .
H31B H 0.835118 0.128613 0.275312 0.179 Uiso 1 1 calc GR . . . .
H31C H 0.969631 0.107243 0.312058 0.179 Uiso 1 1 calc GR . . . .
C39 C 0.0868(7) 0.7400(5) 0.1425(4) 0.0461(16) Uani 1 1 d . . . . .
C40 C 0.1163(8) 0.7877(5) 0.2081(5) 0.0556(19) Uani 1 1 d . . . . .
C41 C 0.1621(8) 0.8517(5) 0.2815(5) 0.0528(18) Uani 1 1 d . . . . .
C42 C 0.1937(10) 0.9421(6) 0.2771(5) 0.069(2) Uani 1 1 d . . . . .
H42 H 0.177841 0.959754 0.226011 0.083 Uiso 1 1 calc R . . . .
C43 C 0.2468(10) 1.0045(6) 0.3454(5) 0.065(2) Uani 1 1 d . . . . .
H43 H 0.268980 1.064935 0.341577 0.078 Uiso 1 1 calc R . . . .
C44 C 0.2680(10) 0.9788(5) 0.4198(5) 0.064(2) Uani 1 1 d . . . . .
C45 C 0.2353(10) 0.8926(6) 0.4279(5) 0.065(2) Uani 1 1 d . . . . .
C46 C 0.1834(9) 0.8283(5) 0.3563(5) 0.059(2) Uani 1 1 d . . . . .
H46 H 0.163063 0.767836 0.360420 0.071 Uiso 1 1 calc R . . . .
C48 C 0.3327(9) 0.9395(5) 0.5741(5) 0.060(2) Uani 1 1 d . . . . .
C49 C 0.3593(10) 1.0246(6) 0.5598(5) 0.066(2) Uani 1 1 d . . . . .
C50 C 0.4263(10) 1.0950(6) 0.6218(5) 0.070(3) Uani 1 1 d . . . . .
H50 H 0.443256 1.152803 0.609991 0.084 Uiso 1 1 calc R . . . .
C51 C 0.4689(9) 1.0832(6) 0.6998(5) 0.062(2) Uani 1 1 d . . . . .
C52 C 0.4438(8) 0.9973(6) 0.7136(5) 0.0575(19) Uani 1 1 d . . . . .
H52 H 0.471857 0.986291 0.766446 0.069 Uiso 1 1 calc R . . . .
C53 C 0.3788(9) 0.9281(6) 0.6519(5) 0.059(2) Uani 1 1 d . . . . .
H53 H 0.365124 0.870113 0.663207 0.071 Uiso 1 1 calc R . . . .
C56 C 0.5804(10) 1.1405(8) 0.8417(5) 0.078(3) Uani 1 1 d . . . . .
H56A H 0.652704 1.192305 0.869479 0.093 Uiso 1 1 calc R . . . .
H56B H 0.616200 1.088570 0.839419 0.093 Uiso 1 1 calc R . . . .
C57 C 0.4798(11) 1.1284(8) 0.8907(6) 0.083(3) Uani 1 1 d . . . . .
H57A H 0.412285 1.073723 0.867037 0.124 Uiso 1 1 calc GR . . . .
H57B H 0.440206 1.177990 0.891031 0.124 Uiso 1 1 calc GR . . . .
H57C H 0.520921 1.125619 0.946167 0.124 Uiso 1 1 calc GR . . . .
F1 F -0.066(3) 0.457(2) -0.3575(14) 0.103(8) Uani 0.3333 1 d . U P B 1
F2 F -0.1837(12) 0.5317(7) -0.3764(4) 0.075(2) Uani 0.6667 1 d . U P B 1
F3 F -0.2905(11) 0.4263(8) -0.3331(6) 0.104(3) Uani 0.6667 1 d . U P B 1
O2 O 0.4994(11) 0.3929(8) 0.2629(6) 0.056(3) Uani 0.5 1 d . U P C 1
O3 O 0.4674(18) 0.4314(14) 0.3855(9) 0.095(5) Uani 0.5 1 d . U P C 1
O5 O 0.0911(10) 0.8609(7) 0.5256(6) 0.074(3) Uani 0.6667 1 d . U P D 1
O6 O -0.0684(15) 0.7611(12) 0.5540(10) 0.135(6) Uani 0.6667 1 d . U P D 1
C21 C 0.5837(19) 0.4293(14) 0.2123(11) 0.052(5) Uani 0.5 1 d . U P C 1
C29 C 0.7432(18) 0.0639(10) 0.0600(11) 0.094(5) Uani 0.75(2) 1 d . U P A 1
H29A H 0.758686 0.030013 0.103166 0.141 Uiso 0.75(2) 1 calc GR . P A 1
H29B H 0.726835 0.025968 0.007492 0.141 Uiso 0.75(2) 1 calc GR . P A 1
H29C H 0.667368 0.086710 0.063212 0.141 Uiso 0.75(2) 1 calc GR . P A 1
C33 C 0.760(2) 0.5930(13) 0.2446(9) 0.076(12) Uani 0.5 1 d . U P C 1
H33 H 0.781556 0.588582 0.193570 0.091 Uiso 0.5 1 calc R . P C 1
C34 C 0.8203(19) 0.6673(11) 0.3033(12) 0.125(16) Uani 0.5 1 d G U P C 1
H34 H 0.883579 0.713730 0.292404 0.150 Uiso 0.5 1 calc R . P C 1
C35 C 0.7884(16) 0.6738(9) 0.3780(10) 0.106(8) Uani 0.5 1 d G U P C 1
H35 H 0.829772 0.724622 0.418155 0.127 Uiso 0.5 1 calc R . P C 1
C36 C 0.6958(15) 0.6059(10) 0.3940(6) 0.066(7) Uani 0.5 1 d G U P C 1
H36 H 0.673942 0.610367 0.445071 0.080 Uiso 0.5 1 calc R . P C 1
C37 C 0.6352(13) 0.5316(8) 0.3353(7) 0.072(5) Uani 0.5 1 d G U P C 1
C32 C 0.6671(14) 0.5251(9) 0.2606(7) 0.058(4) Uani 0.5 1 d G U P C 1
C38 C 0.5345(16) 0.4533(14) 0.3322(9) 0.049(5) Uani 0.5 1 d . U P C 1
C47 C 0.2302(14) 0.8700(8) 0.5103(7) 0.052(3) Uani 0.6667 1 d . U P D 1
C54 C 0.499(3) 1.2501(19) 0.7479(16) 0.073(7) Uani 0.5 1 d . . P E 1
H54A H 0.413360 1.239921 0.710456 0.088 Uiso 0.5 1 calc R . P E 1
H54B H 0.497723 1.283177 0.800286 0.088 Uiso 0.5 1 calc R . P E 1
C55 C 0.601(2) 1.2995(14) 0.7147(12) 0.078(5) Uani 0.5 1 d . . P E 1
H55A H 0.602007 1.266123 0.662951 0.116 Uiso 0.5 1 calc GR . P E 1
H55B H 0.685722 1.309566 0.752419 0.116 Uiso 0.5 1 calc GR . P E 1
H55C H 0.583983 1.356023 0.706548 0.116 Uiso 0.5 1 calc GR . P E 1
C63 C 0.1366(10) 0.7306(7) 0.5312(6) 0.071(4) Uani 0.6667 1 d . U P D 1
C62 C 0.1275(11) 0.6437(7) 0.5393(7) 0.090(5) Uani 0.6667 1 d G U P D 1
H62 H 0.050138 0.608711 0.548887 0.108 Uiso 0.6667 1 calc R . P D 1
C61 C 0.2315(14) 0.6079(5) 0.5334(8) 0.089(5) Uani 0.6667 1 d G U P D 1
H61 H 0.225287 0.548449 0.538996 0.107 Uiso 0.6667 1 calc R . P D 1
C60 C 0.3447(12) 0.6591(8) 0.5194(7) 0.088(5) Uani 0.6667 1 d G U P D 1
H60 H 0.415831 0.634588 0.515431 0.106 Uiso 0.6667 1 calc R . P D 1
C59 C 0.3539(10) 0.7460(7) 0.5113(7) 0.077(5) Uani 0.6667 1 d G U P D 1
H59 H 0.431226 0.780989 0.501756 0.093 Uiso 0.6667 1 calc R . P D 1
C58 C 0.2498(12) 0.7818(5) 0.5172(6) 0.059(4) Uani 0.6667 1 d G U P D 1
C64 C 0.040(2) 0.7822(14) 0.5395(13) 0.086(5) Uani 0.6667 1 d . U P D 1
F1A F -0.079(3) 0.5270(15) -0.3746(10) 0.093(6) Uani 0.3333 1 d . U P B 2
F2A F -0.1240(11) 0.4086(7) -0.3459(5) 0.073(3) Uani 0.6667 1 d . U P B 2
F3A F -0.2706(18) 0.4797(15) -0.3647(11) 0.074(4) Uani 0.3333 1 d . U P B 2
O2A O 0.7428(11) 0.5401(8) 0.1948(8) 0.063(3) Uani 0.5 1 d . U P C 2
O3A O 0.8541(19) 0.6672(11) 0.2739(13) 0.099(5) Uani 0.5 1 d . U P C 2
O5A O 0.4243(18) 0.8209(12) 0.4989(11) 0.065(4) Uani 0.3333 1 d . U P D 2
O6A O 0.479(3) 0.6988(18) 0.5145(18) 0.111(8) Uani 0.3333 1 d . U P D 2
C0AA C 0.576(2) 1.2362(10) 0.7453(9) 0.047(4) Uani 0.5 1 d . . P E 2
H0AA H 0.605657 1.234472 0.694084 0.056 Uiso 0.5 1 calc R . P E 2
H0AB H 0.649156 1.272108 0.789734 0.056 Uiso 0.5 1 calc R . P E 2
C21A C 0.632(2) 0.4569(12) 0.2021(10) 0.048(4) Uani 0.5 1 d . U P C 2
C22A C 0.6192(13) 0.4850(9) 0.2816(6) 0.047(3) Uani 0.5 1 d . U P C 2
C27A C 0.7034(14) 0.5666(9) 0.3172(9) 0.073(5) Uani 0.5 1 d G U P C 2
C26A C 0.7005(19) 0.6056(10) 0.3937(10) 0.16(3) Uani 0.5 1 d G U P C 2
H26A H 0.758004 0.661384 0.417979 0.191 Uiso 0.5 1 calc R . P C 2
C25A C 0.613(2) 0.5629(13) 0.4346(8) 0.099(7) Uani 0.5 1 d G U P C 2
H25A H 0.611296 0.589499 0.486886 0.119 Uiso 0.5 1 calc R . P C 2
C24A C 0.5291(17) 0.4812(12) 0.3990(10) 0.078(6) Uani 0.5 1 d G U P C 2
H24A H 0.469557 0.452058 0.426992 0.094 Uiso 0.5 1 calc R . P C 2
C23A C 0.5321(15) 0.4423(9) 0.3225(10) 0.14(2) Uani 0.5 1 d G U P C 2
H23A H 0.474524 0.386501 0.298189 0.168 Uiso 0.5 1 calc R . P C 2
C28A C 0.769(3) 0.593(2) 0.262(3) 0.085(11) Uani 0.5 1 d . U P C 2
C29A C 0.914(3) 0.067(2) 0.049(2) 0.061(10) Uani 0.25(2) 1 d . U P A 2
H29D H 1.005094 0.094503 0.049389 0.091 Uiso 0.25(2) 1 calc GR . P A 2
H29E H 0.869747 0.033181 -0.005283 0.091 Uiso 0.25(2) 1 calc GR . P A 2
H29F H 0.911320 0.027472 0.088271 0.091 Uiso 0.25(2) 1 calc GR . P A 2
C47A C 0.304(3) 0.8601(15) 0.5051(13) 0.047(5) Uani 0.3333 1 d . U P D 2
C52A C 0.1978(17) 0.6312(9) 0.5338(11) 0.046(5) Uani 0.3333 1 d . U P D 2
H52A H 0.236953 0.583569 0.534604 0.055 Uiso 0.3333 1 calc R . P D 2
C53A C 0.2662(13) 0.7117(11) 0.5212(10) 0.050(5) Uani 0.3333 1 d G U P D 2
C48A C 0.2090(18) 0.7814(9) 0.5200(13) 0.059(9) Uani 0.3333 1 d G U P D 2
C49A C 0.0833(19) 0.7707(11) 0.5314(14) 0.053(7) Uani 0.3333 1 d G U P D 2
H49A H 0.044148 0.818340 0.530629 0.064 Uiso 0.3333 1 calc R . P D 2
C50A C 0.0149(14) 0.6902(13) 0.5441(13) 0.083(8) Uani 0.3333 1 d G U P D 2
H50A H -0.071041 0.682846 0.551918 0.099 Uiso 0.3333 1 calc R . P D 2
C51A C 0.0721(17) 0.6205(10) 0.5453(13) 0.071(8) Uani 0.3333 1 d G U P D 2
H51A H 0.025359 0.565460 0.553906 0.085 Uiso 0.3333 1 calc R . P D 2
C54A C 0.407(4) 0.743(3) 0.513(2) 0.073(9) Uani 0.3333 1 d . U P D 2
C55A C 0.456(2) 1.2729(17) 0.7393(19) 0.064(7) Uani 0.5 1 d . . P E 2
H55D H 0.381653 1.231761 0.700450 0.096 Uiso 0.5 1 calc GR . P E 2
H55E H 0.474141 1.329649 0.721303 0.096 Uiso 0.5 1 calc GR . P E 2
H55F H 0.435253 1.280673 0.792404 0.096 Uiso 0.5 1 calc GR . P E 2
N5 N 0.831(2) 0.8837(17) 0.2034(15) 0.107(7) Uani 0.5 1 d . U P . .
C65 C 0.8560(19) 0.8912(16) 0.2698(17) 0.082(6) Uani 0.5 1 d . . P . .
C66 C 0.893(2) 0.909(3) 0.3552(18) 0.124(12) Uani 0.5 1 d . . P . .
H66A H 0.914234 0.972435 0.374345 0.186 Uiso 0.5 1 calc GR . P . .
H66B H 0.969142 0.887194 0.373614 0.186 Uiso 0.5 1 calc GR . P . .
H66C H 0.820566 0.879531 0.376904 0.186 Uiso 0.5 1 calc GR . P . .


_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
Pt1 N1 2.051(5) . ?
Pt1 N2 2.074(6) . ?
Pt1 C13 1.966(8) . ?
Pt1 C39 1.941(7) . ?
F4 C12 1.328(11) . ?
F5 C12 1.331(10) . ?
F6 C12 1.332(10) . ?
O1 C18 1.360(9) . ?
O1 C23 1.381(9) . ?
O4 C44 1.379(10) . ?
O4 C49 1.374(10) . ?
N1 C1 1.338(9) . ?
N1 C5 1.372(9) . ?
N2 C6 1.349(9) . ?
N2 C10 1.339(10) . ?
N3 C25 1.385(11) . ?
N3 C28 1.436(13) . ?
N3 C30 1.480(13) . ?
N4 C51 1.365(11) . ?
N4 C56 1.437(12) . ?
N4 C54 1.71(3) . ?
N4 C0AA 1.383(18) . ?
C1 C2 1.369(10) . ?
C2 C3 1.381(11) . ?
C3 C4 1.365(11) . ?
C3 C11 1.495(11) . ?
C4 C5 1.384(10) . ?
C5 C6 1.459(10) . ?
C6 C7 1.392(10) . ?
C7 C8 1.396(11) . ?
C8 C9 1.362(12) . ?
C8 C12 1.498(12) . ?
C9 C10 1.377(12) . ?
C11 F1 1.35(3) . ?
C11 F2 1.273(13) . ?
C11 F3 1.435(16) . ?
C11 F1A 1.47(2) . ?
C11 F2A 1.309(13) . ?
C11 F3A 1.224(19) . ?
C13 C14 1.207(11) . ?
C14 C15 1.400(10) . ?
C15 C16 1.418(10) . ?
C15 C20 1.397(10) . ?
C16 C17 1.373(10) . ?
C17 C18 1.383(10) . ?
C18 C19 1.396(10) . ?
C19 C20 1.383(11) . ?
C19 C21 1.52(2) . ?
C19 C21A 1.557(19) . ?
C22 C23 1.391(11) . ?
C22 C27 1.400(11) . ?
C22 C21 1.53(2) . ?
C22 C21A 1.47(2) . ?
C23 C24 1.385(11) . ?
C24 C25 1.406(11) . ?
C25 C26 1.400(12) . ?
C26 C27 1.368(12) . ?
C28 C29 1.375(19) . ?
C28 C29A 1.42(4) . ?
C30 C31 1.498(17) . ?
C39 C40 1.217(11) . ?
C40 C41 1.441(10) . ?
C41 C42 1.414(12) . ?
C41 C46 1.372(11) . ?
C42 C43 1.368(12) . ?
C43 C44 1.382(12) . ?
C44 C45 1.367(12) . ?
C45 C46 1.423(11) . ?
C45 C47 1.509(14) . ?
C45 C47A 1.59(2) . ?
C48 C49 1.382(12) . ?
C48 C53 1.380(11) . ?
C48 C47 1.521(14) . ?
C48 C47A 1.55(2) . ?
C49 C50 1.393(11) . ?
C50 C51 1.378(12) . ?
C51 C52 1.389(13) . ?
C52 C53 1.376(11) . ?
C56 C57 1.497(14) . ?
O2 C21 1.46(2) . ?
O2 C38 1.36(2) . ?
O3 C38 1.31(2) . ?
O5 C47 1.558(18) . ?
O5 C64 1.32(2) . ?
O6 C64 1.22(2) . ?
C21 C32 1.61(2) . ?
C33 C34 1.3900 . ?
C33 C32 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C32 1.3900 . ?
C37 C38 1.44(2) . ?
C47 C58 1.481(15) . ?
C54 C55 1.45(4) . ?
C63 C62 1.3900 . ?
C63 C58 1.3900 . ?
C63 C64 1.49(2) . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C59 C58 1.3900 . ?
O2A C21A 1.61(2) . ?
O2A C28A 1.28(4) . ?
O3A C28A 1.29(3) . ?
O5A C47A 1.58(3) . ?
O5A C54A 1.27(4) . ?
O6A C54A 1.16(4) . ?
C0AA C55A 1.54(2) . ?
C21A C22A 1.42(2) . ?
C22A C27A 1.3900 . ?
C22A C23A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A C28A 1.34(4) . ?
C26A C25A 1.3900 . ?
C25A C24A 1.3900 . ?
C24A C23A 1.3900 . ?
C47A C48A 1.51(3) . ?
C52A C53A 1.3900 . ?
C52A C51A 1.3900 . ?
C53A C48A 1.3900 . ?
C53A C54A 1.54(4) . ?
C48A C49A 1.3900 . ?
C49A C50A 1.3900 . ?
C50A C51A 1.3900 . ?
N5 C65 1.10(3) . ?
C65 C66 1.42(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
N1 Pt1 N2 79.0(2) . . ?
C13 Pt1 N1 93.9(2) . . ?
C13 Pt1 N2 172.7(2) . . ?
C39 Pt1 N1 175.1(3) . . ?
C39 Pt1 N2 96.2(3) . . ?
C39 Pt1 C13 90.9(3) . . ?
C18 O1 C23 118.3(5) . . ?
C49 O4 C44 118.3(7) . . ?
C1 N1 Pt1 125.8(5) . . ?
C1 N1 C5 118.8(6) . . ?
C5 N1 Pt1 115.4(4) . . ?
C6 N2 Pt1 114.5(5) . . ?
C10 N2 Pt1 125.5(5) . . ?
C10 N2 C6 119.9(6) . . ?
C25 N3 C28 119.4(8) . . ?
C25 N3 C30 120.9(8) . . ?
C28 N3 C30 118.2(8) . . ?
C51 N4 C56 122.1(9) . . ?
C51 N4 C54 115.5(12) . . ?
C51 N4 C0AA 121.7(9) . . ?
C56 N4 C54 117.5(11) . . ?
C0AA N4 C56 115.4(9) . . ?
N1 C1 C2 122.5(7) . . ?
C1 C2 C3 118.8(7) . . ?
C2 C3 C11 119.9(7) . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 C11 120.4(7) . . ?
C3 C4 C5 119.8(7) . . ?
N1 C5 C4 120.4(7) . . ?
N1 C5 C6 114.5(6) . . ?
C4 C5 C6 125.0(7) . . ?
N2 C6 C5 116.2(6) . . ?
N2 C6 C7 120.8(6) . . ?
C7 C6 C5 122.9(6) . . ?
C6 C7 C8 118.4(7) . . ?
C7 C8 C12 118.3(7) . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 C12 121.8(7) . . ?
C8 C9 C10 119.2(7) . . ?
N2 C10 C9 121.8(7) . . ?
F1 C11 C3 110.1(12) . . ?
F1 C11 F3 128.2(17) . . ?
F2 C11 C3 113.4(9) . . ?
F2 C11 F1 95.9(17) . . ?
F2 C11 F3 102.3(10) . . ?
F3 C11 C3 106.1(9) . . ?
F1A C11 C3 106.8(10) . . ?
F2A C11 C3 114.5(8) . . ?
F2A C11 F1A 91.0(14) . . ?
F3A C11 C3 120.4(11) . . ?
F3A C11 F1A 101.6(18) . . ?
F3A C11 F2A 116.2(12) . . ?
F4 C12 F5 106.9(8) . . ?
F4 C12 F6 106.0(7) . . ?
F4 C12 C8 114.3(7) . . ?
F5 C12 F6 106.0(7) . . ?
F5 C12 C8 110.8(7) . . ?
F6 C12 C8 112.3(7) . . ?
C14 C13 Pt1 170.1(6) . . ?
C13 C14 C15 172.2(7) . . ?
C14 C15 C16 120.7(6) . . ?
C20 C15 C14 124.2(6) . . ?
C20 C15 C16 115.1(7) . . ?
C17 C16 C15 122.7(6) . . ?
C16 C17 C18 119.2(6) . . ?
O1 C18 C17 115.0(6) . . ?
O1 C18 C19 123.8(6) . . ?
C17 C18 C19 121.2(7) . . ?
C18 C19 C21 120.4(9) . . ?
C18 C19 C21A 118.9(9) . . ?
C20 C19 C18 117.6(6) . . ?
C20 C19 C21 120.4(9) . . ?
C20 C19 C21A 121.9(9) . . ?
C19 C20 C15 124.0(6) . . ?
C23 C22 C27 115.5(8) . . ?
C23 C22 C21 121.1(9) . . ?
C23 C22 C21A 121.7(9) . . ?
C27 C22 C21 121.5(9) . . ?
C27 C22 C21A 121.2(9) . . ?
O1 C23 C22 122.6(7) . . ?
O1 C23 C24 114.3(6) . . ?
C24 C23 C22 123.0(7) . . ?
C23 C24 C25 119.9(7) . . ?
N3 C25 C24 120.7(8) . . ?
N3 C25 C26 121.3(8) . . ?
C26 C25 C24 117.9(7) . . ?
C27 C26 C25 120.4(7) . . ?
C26 C27 C22 123.2(8) . . ?
C29 C28 N3 112.5(12) . . ?
C29A C28 N3 123.1(18) . . ?
N3 C30 C31 114.2(11) . . ?
C40 C39 Pt1 175.8(7) . . ?
C39 C40 C41 172.8(9) . . ?
C42 C41 C40 119.4(7) . . ?
C46 C41 C40 122.3(7) . . ?
C46 C41 C42 118.2(7) . . ?
C43 C42 C41 121.0(8) . . ?
C42 C43 C44 119.5(8) . . ?
O4 C44 C43 115.5(7) . . ?
C45 C44 O4 122.5(7) . . ?
C45 C44 C43 122.0(7) . . ?
C44 C45 C46 117.9(7) . . ?
C44 C45 C47 119.3(8) . . ?
C44 C45 C47A 121.1(11) . . ?
C46 C45 C47 121.7(8) . . ?
C46 C45 C47A 116.0(11) . . ?
C41 C46 C45 121.4(8) . . ?
C49 C48 C47 117.5(8) . . ?
C49 C48 C47A 121.4(11) . . ?
C53 C48 C49 116.6(7) . . ?
C53 C48 C47 124.2(8) . . ?
C53 C48 C47A 117.7(11) . . ?
O4 C49 C48 123.3(7) . . ?
O4 C49 C50 115.6(8) . . ?
C48 C49 C50 121.1(8) . . ?
C51 C50 C49 121.9(9) . . ?
N4 C51 C50 121.7(9) . . ?
N4 C51 C52 121.4(8) . . ?
C50 C51 C52 116.9(8) . . ?
C53 C52 C51 121.0(8) . . ?
C52 C53 C48 122.6(8) . . ?
N4 C56 C57 114.5(10) . . ?
C38 O2 C21 105.0(13) . . ?
C64 O5 C47 112.3(14) . . ?
C19 C21 C22 108.2(12) . . ?
C19 C21 C32 104.7(14) . . ?
C22 C21 C32 108.1(13) . . ?
O2 C21 C19 112.4(14) . . ?
O2 C21 C22 116.4(15) . . ?
O2 C21 C32 106.4(13) . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 C38 133.2(11) . . ?
C32 C37 C38 106.8(11) . . ?
C33 C32 C21 134.8(12) . . ?
C37 C32 C21 105.1(12) . . ?
C37 C32 C33 120.0 . . ?
O2 C38 C37 116.4(12) . . ?
O3 C38 O2 113.6(18) . . ?
O3 C38 C37 130.0(19) . . ?
C45 C47 C48 109.2(9) . . ?
C45 C47 O5 110.8(10) . . ?
C48 C47 O5 111.7(9) . . ?
C58 C47 C45 112.5(10) . . ?
C58 C47 C48 110.1(10) . . ?
C58 C47 O5 102.3(10) . . ?
C55 C54 N4 108(2) . . ?
C62 C63 C58 120.0 . . ?
C62 C63 C64 128.2(11) . . ?
C58 C63 C64 111.7(11) . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C63 C58 C47 107.7(9) . . ?
C59 C58 C47 132.3(9) . . ?
C59 C58 C63 120.0 . . ?
O5 C64 C63 105.9(15) . . ?
O6 C64 O5 123(2) . . ?
O6 C64 C63 131(2) . . ?
C28A O2A C21A 105.3(18) . . ?
C54A O5A C47A 113(2) . . ?
N4 C0AA C55A 103.8(17) . . ?
C19 C21A O2A 109.0(12) . . ?
C22 C21A C19 109.0(12) . . ?
C22 C21A O2A 109.0(14) . . ?
C22A C21A C19 114.7(15) . . ?
C22A C21A C22 115.2(13) . . ?
C22A C21A O2A 99.2(13) . . ?
C27A C22A C21A 112.4(13) . . ?
C27A C22A C23A 120.0 . . ?
C23A C22A C21A 127.5(13) . . ?
C22A C27A C26A 120.0 . . ?
C28A C27A C22A 106.2(18) . . ?
C28A C27A C26A 133.7(18) . . ?
C25A C26A C27A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
O2A C28A O3A 120(3) . . ?
O2A C28A C27A 117(2) . . ?
O3A C28A C27A 124(3) . . ?
C48 C47A C45 103.6(15) . . ?
C48 C47A O5A 115.0(17) . . ?
O5A C47A C45 118.2(17) . . ?
C48A C47A C45 108.2(17) . . ?
C48A C47A C48 110.9(18) . . ?
C48A C47A O5A 100.8(18) . . ?
C53A C52A C51A 120.0 . . ?
C52A C53A C54A 130.7(18) . . ?
C48A C53A C52A 120.0 . . ?
C48A C53A C54A 109.2(18) . . ?
C53A C48A C47A 108.8(16) . . ?
C53A C48A C49A 120.0 . . ?
C49A C48A C47A 131.2(16) . . ?
C50A C49A C48A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
O5A C54A C53A 108(3) . . ?
O6A C54A O5A 128(4) . . ?
O6A C54A C53A 124(3) . . ?
N5 C65 C66 175(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bipy-Pt-(Rho4)2
_database_code_depnum_ccdc_archive 'CCDC 2265666'
loop_
_audit_author_name
_audit_author_address
'Shunan Zhao '
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-08-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H48 N4 O6 Pt, C H2 Cl2'
_chemical_formula_sum            'C63 H50 Cl2 N4 O6 Pt'
_chemical_formula_weight         1225.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0038(2)
_cell_length_b                   14.4319(3)
_cell_length_c                   21.8553(5)
_cell_angle_alpha                85.4570(10)
_cell_angle_beta                 86.5640(10)
_cell_angle_gamma                81.1880(10)
_cell_volume                     2794.29(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.20
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    6.019
_exptl_absorpt_correction_T_max  0.3165
_exptl_absorpt_correction_T_min  0.2047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0957 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.6468. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50825
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.310
_diffrn_reflns_theta_max         65.310
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8812
_reflns_number_total             9491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9491
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+5.8025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C52(H52A,H52B), C26(H26A,H26B), C28(H28A,H28B), C63(H63A,H63B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C48(H48), C44(H44), C41(H41), C24(H24), C40(H40), C10(H10), C25(H25),
 C2(H2), C18(H18), C22(H22), C15(H15), C14(H14), C4(H4), C3(H3), C51(H51),
 C50(H50), C35(H35), C33(H33), C32(H32), C9(H9), C34(H34), C7(H7), C8(H8),
 C61(H61), C60(H60), C59(H59), C58(H58)
3.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C29(H29A,H29B,H29C), C53(H53A,H53B,H53C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30425(2) 0.53368(2) 0.10572(2) 0.03689(10) Uani 1 1 d . . . . .
O1 O -0.0945(4) 0.0457(3) 0.2600(2) 0.0500(10) Uani 1 1 d . . . . .
O4 O 0.6309(5) 0.5585(3) 0.47259(18) 0.0514(10) Uani 1 1 d . . . . .
N1 N 0.2691(5) 0.5274(3) 0.0139(2) 0.0391(9) Uani 1 1 d . . . . .
Cl1 Cl 0.0191(6) 0.7627(4) -0.0226(3) 0.203(3) Uani 1 1 d . . . . .
N2 N 0.4146(5) 0.6404(3) 0.0674(2) 0.0436(10) Uani 1 1 d . . . . .
O2 O 0.1576(5) 0.0084(3) 0.1118(2) 0.0572(11) Uani 1 1 d . . . . .
N4 N 0.6723(7) 0.6860(4) 0.6630(2) 0.0572(13) Uani 1 1 d . . . . .
C39 C 0.4610(7) 0.5524(4) 0.3006(3) 0.0453(13) Uani 1 1 d . . . . .
C38 C 0.4048(7) 0.5493(4) 0.2402(3) 0.0455(13) Uani 1 1 d . . . . .
O5 O 0.3885(8) 0.7929(4) 0.4059(3) 0.0854(16) Uani 1 1 d . . . . .
Cl2 Cl -0.0601(10) 0.8087(5) 0.0949(3) 0.262(4) Uani 1 1 d . . . . .
C13 C 0.0697(6) 0.2827(4) 0.1790(3) 0.0434(12) Uani 1 1 d . . . . .
C16 C -0.0351(6) 0.1211(4) 0.2322(3) 0.0435(12) Uani 1 1 d . . . . .
C11 C 0.1965(6) 0.4304(4) 0.1354(2) 0.0404(12) Uani 1 1 d . . . . .
O3 O 0.2992(7) 0.0029(5) 0.0250(2) 0.0832(16) Uani 1 1 d . . . . .
C1 C 0.1921(6) 0.4673(4) -0.0091(3) 0.0459(13) Uani 1 1 d . . . . .
H1 H 0.144629 0.425018 0.018184 0.055 Uiso 1 1 calc R . . . .
C12 C 0.1321(6) 0.3647(4) 0.1538(3) 0.0435(12) Uani 1 1 d . . . . .
C42 C 0.5673(6) 0.5599(4) 0.4166(3) 0.0461(13) Uani 1 1 d . . . . .
C48 C 0.6461(7) 0.6228(4) 0.5656(3) 0.0476(13) Uani 1 1 d . . . . .
H48 H 0.733535 0.577665 0.571666 0.057 Uiso 1 1 calc R . . . .
C47 C 0.5681(7) 0.6258(5) 0.5125(3) 0.0483(13) Uani 1 1 d . . . . .
C5 C 0.3385(7) 0.5874(4) -0.0249(2) 0.0444(12) Uani 1 1 d . . . . .
C37 C 0.3594(7) 0.5436(4) 0.1899(3) 0.0436(12) Uani 1 1 d . . . . .
C44 C 0.3905(7) 0.6173(4) 0.3403(3) 0.0451(12) Uani 1 1 d . . . . .
H44 H 0.303985 0.659254 0.327782 0.054 Uiso 1 1 calc R . . . .
N3 N -0.1139(6) -0.2801(4) 0.2932(3) 0.0576(13) Uani 1 1 d . . . . .
C6 C 0.4193(7) 0.6511(4) 0.0049(3) 0.0450(12) Uani 1 1 d . . . . .
C43 C 0.4448(7) 0.6224(4) 0.3987(3) 0.0485(13) Uani 1 1 d . . . . .
C46 C 0.4425(8) 0.6890(5) 0.5003(3) 0.0560(15) Uani 1 1 d . . . . .
C41 C 0.6382(7) 0.4939(4) 0.3780(3) 0.0474(13) Uani 1 1 d . . . . .
H41 H 0.723485 0.451325 0.390981 0.057 Uiso 1 1 calc R . . . .
C30 C 0.3407(6) 0.0126(4) 0.1805(3) 0.0444(12) Uani 1 1 d . . . . .
C24 C 0.1011(7) -0.2269(4) 0.2350(3) 0.0501(14) Uani 1 1 d . . . . .
H24 H 0.146304 -0.289943 0.229888 0.060 Uiso 1 1 calc R . . . .
C20 C 0.1092(7) -0.0601(4) 0.2150(3) 0.0467(13) Uani 1 1 d . . . . .
C40 C 0.5853(7) 0.4897(4) 0.3204(3) 0.0479(13) Uani 1 1 d . . . . .
H40 H 0.633881 0.443712 0.294141 0.057 Uiso 1 1 calc R . . . .
C49 C 0.5961(7) 0.6862(4) 0.6103(3) 0.0509(14) Uani 1 1 d . . . . .
C23 C -0.0381(7) -0.2093(4) 0.2680(3) 0.0500(14) Uani 1 1 d . . . . .
C21 C -0.0239(6) -0.0440(4) 0.2490(3) 0.0445(12) Uani 1 1 d . . . . .
C54 C 0.6317(8) 0.7557(5) 0.7079(3) 0.0588(16) Uani 1 1 d . . . . .
H54A H 0.579519 0.814243 0.687299 0.071 Uiso 1 1 calc R . . . .
H54B H 0.724313 0.770385 0.724742 0.071 Uiso 1 1 calc R . . . .
C10 C 0.4830(8) 0.6969(4) 0.0990(3) 0.0552(15) Uani 1 1 d . . . . .
H10 H 0.480953 0.688127 0.142566 0.066 Uiso 1 1 calc R . . . .
C25 C 0.1723(7) -0.1544(4) 0.2103(3) 0.0491(13) Uani 1 1 d . . . . .
H25 H 0.267638 -0.168395 0.189293 0.059 Uiso 1 1 calc R . . . .
C17 C 0.0935(7) 0.1122(4) 0.1938(3) 0.0462(13) Uani 1 1 d . . . . .
C2 C 0.1796(8) 0.4652(5) -0.0719(3) 0.0597(16) Uani 1 1 d . . . . .
H2 H 0.122122 0.423191 -0.087556 0.072 Uiso 1 1 calc R . . . .
C18 C 0.1436(7) 0.1940(4) 0.1679(3) 0.0465(13) Uani 1 1 d . . . . .
H18 H 0.231916 0.188497 0.141564 0.056 Uiso 1 1 calc R . . . .
C22 C -0.0990(7) -0.1149(4) 0.2744(3) 0.0511(14) Uani 1 1 d . . . . .
H22 H -0.192670 -0.099927 0.296517 0.061 Uiso 1 1 calc R . . . .
C15 C -0.1114(7) 0.2083(4) 0.2444(3) 0.0533(15) Uani 1 1 d . . . . .
H15 H -0.198854 0.213235 0.271209 0.064 Uiso 1 1 calc R . . . .
C14 C -0.0611(7) 0.2894(4) 0.2175(3) 0.0502(14) Uani 1 1 d . . . . .
H14 H -0.115558 0.349412 0.225352 0.060 Uiso 1 1 calc R . . . .
C19 C 0.1749(7) 0.0177(4) 0.1793(3) 0.0503(14) Uani 1 1 d . . . . .
C55 C 0.5288(8) 0.7214(5) 0.7609(3) 0.0600(16) Uani 1 1 d . . . . .
H55A H 0.438817 0.704299 0.744226 0.090 Uiso 1 1 calc GR . . . .
H55B H 0.499045 0.771637 0.788775 0.090 Uiso 1 1 calc GR . . . .
H55C H 0.583000 0.666311 0.783436 0.090 Uiso 1 1 calc GR . . . .
C4 C 0.3316(8) 0.5862(5) -0.0881(3) 0.0589(16) Uani 1 1 d . . . . .
H4 H 0.381780 0.627496 -0.115142 0.071 Uiso 1 1 calc R . . . .
C52 C 0.8039(7) 0.6161(5) 0.6758(3) 0.0548(15) Uani 1 1 d . . . . .
H52A H 0.787089 0.555018 0.661998 0.066 Uiso 1 1 calc R . . . .
H52B H 0.815685 0.608136 0.720756 0.066 Uiso 1 1 calc R . . . .
C26 C -0.2753(8) -0.2594(5) 0.3107(4) 0.0649(18) Uani 1 1 d . . . . .
H26A H -0.291299 -0.206302 0.337601 0.078 Uiso 1 1 calc R . . . .
H26B H -0.306330 -0.314804 0.334847 0.078 Uiso 1 1 calc R . . . .
C3 C 0.2515(8) 0.5248(5) -0.1109(3) 0.0634(17) Uani 1 1 d . . . . .
H3 H 0.245720 0.523291 -0.154047 0.076 Uiso 1 1 calc R . . . .
C51 C 0.3895(9) 0.7501(5) 0.5456(3) 0.0666(19) Uani 1 1 d . . . . .
H51 H 0.299820 0.793199 0.539532 0.080 Uiso 1 1 calc R . . . .
C50 C 0.4644(9) 0.7496(5) 0.5994(3) 0.0629(17) Uani 1 1 d . . . . .
H50 H 0.425846 0.792764 0.629217 0.075 Uiso 1 1 calc R . . . .
C31 C 0.4073(8) 0.0102(5) 0.1236(3) 0.0556(15) Uani 1 1 d . . . . .
C29 C -0.0770(9) -0.4185(5) 0.2330(4) 0.0684(18) Uani 1 1 d . . . . .
H29A H -0.033336 -0.384338 0.197503 0.103 Uiso 1 1 calc GR . . . .
H29B H -0.185963 -0.413246 0.229314 0.103 Uiso 1 1 calc GR . . . .
H29C H -0.032084 -0.484868 0.234234 0.103 Uiso 1 1 calc GR . . . .
O6 O 0.2419(12) 0.9234(5) 0.3717(4) 0.131(3) Uani 1 1 d . . . . .
C35 C 0.4257(7) 0.0184(4) 0.2326(3) 0.0576(16) Uani 1 1 d . . . . .
H35 H 0.380007 0.018991 0.272906 0.069 Uiso 1 1 calc R . . . .
C45 C 0.3691(8) 0.6970(5) 0.4391(3) 0.0646(18) Uani 1 1 d . . . . .
C33 C 0.6416(8) 0.0199(5) 0.1632(3) 0.0611(16) Uani 1 1 d . . . . .
H33 H 0.746580 0.022067 0.157774 0.073 Uiso 1 1 calc R . . . .
C32 C 0.5637(9) 0.0139(5) 0.1122(4) 0.0657(18) Uani 1 1 d . . . . .
H32 H 0.610425 0.012210 0.072120 0.079 Uiso 1 1 calc R . . . .
C9 C 0.5555(9) 0.7666(5) 0.0704(4) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.599759 0.807066 0.093788 0.086 Uiso 1 1 calc R . . . .
C34 C 0.5767(8) 0.0231(5) 0.2221(4) 0.0628(17) Uani 1 1 d . . . . .
H34 H 0.636690 0.028669 0.255549 0.075 Uiso 1 1 calc R . . . .
C7 C 0.4947(9) 0.7198(5) -0.0259(3) 0.0687(19) Uani 1 1 d . . . . .
H7 H 0.498300 0.726667 -0.069573 0.082 Uiso 1 1 calc R . . . .
C36 C 0.2917(8) 0.0061(5) 0.0810(3) 0.0608(17) Uani 1 1 d . . . . .
C62 C 0.2572(13) 0.8445(7) 0.3973(4) 0.088(3) Uani 1 1 d . . . . .
C8 C 0.5630(11) 0.7768(6) 0.0059(4) 0.079(2) Uani 1 1 d . . . . .
H8 H 0.615264 0.823188 -0.015132 0.095 Uiso 1 1 calc R . . . .
C53 C 0.9486(9) 0.6429(6) 0.6442(3) 0.072(2) Uani 1 1 d . . . . .
H53A H 0.939456 0.648022 0.599575 0.108 Uiso 1 1 calc GR . . . .
H53B H 1.033392 0.594452 0.655125 0.108 Uiso 1 1 calc GR . . . .
H53C H 0.965875 0.703385 0.657651 0.108 Uiso 1 1 calc GR . . . .
C27 C -0.3764(9) -0.2343(5) 0.2559(4) 0.080(2) Uani 1 1 d . . . . .
H27A H -0.343376 -0.181520 0.230439 0.119 Uiso 1 1 calc GR . . . .
H27B H -0.480877 -0.216620 0.270895 0.119 Uiso 1 1 calc GR . . . .
H27C H -0.369535 -0.288827 0.231236 0.119 Uiso 1 1 calc GR . . . .
C56 C 0.2044(9) 0.7050(7) 0.4437(3) 0.073(2) Uani 1 1 d . U . . .
C61 C 0.1202(11) 0.6365(7) 0.4669(3) 0.083(2) Uani 1 1 d . U . . .
H61 H 0.169523 0.576911 0.482103 0.099 Uiso 1 1 calc R . . . .
C57 C 0.1337(10) 0.7889(7) 0.4221(4) 0.085(2) Uani 1 1 d . U . . .
C28 C -0.0461(9) -0.3776(5) 0.2903(4) 0.0654(18) Uani 1 1 d . . . . .
H28A H -0.084776 -0.415045 0.325967 0.078 Uiso 1 1 calc R . . . .
H28B H 0.064101 -0.382237 0.293245 0.078 Uiso 1 1 calc R . . . .
C60 C -0.0360(10) 0.6543(9) 0.4681(4) 0.093(3) Uani 1 1 d . U . . .
H60 H -0.096407 0.608236 0.483300 0.112 Uiso 1 1 calc R . . . .
C59 C -0.0976(15) 0.7427(11) 0.4461(5) 0.119(4) Uani 1 1 d . U . . .
H59 H -0.204404 0.755825 0.447459 0.143 Uiso 1 1 calc R . . . .
C58 C -0.0180(13) 0.8182(10) 0.4210(5) 0.111(3) Uani 1 1 d . U . . .
H58 H -0.064136 0.878741 0.406042 0.133 Uiso 1 1 calc R . . . .
C63 C 0.020(2) 0.8518(11) 0.0268(7) 0.149(5) Uani 1 1 d . . . . .
H63A H 0.123459 0.863326 0.032216 0.178 Uiso 1 1 calc R . . . .
H63B H -0.040856 0.910999 0.010929 0.178 Uiso 1 1 calc R . . . .


_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
Pt1 N1 2.061(4) . ?
Pt1 N2 2.055(4) . ?
Pt1 C11 1.949(5) . ?
Pt1 C37 1.956(6) . ?
O1 C16 1.370(6) . ?
O1 C21 1.384(7) . ?
O4 C42 1.379(7) . ?
O4 C47 1.390(7) . ?
N1 C1 1.335(7) . ?
N1 C5 1.358(7) . ?
Cl1 C63 1.743(15) . ?
N2 C6 1.362(7) . ?
N2 C10 1.347(8) . ?
O2 C19 1.510(7) . ?
O2 C36 1.344(8) . ?
N4 C49 1.375(8) . ?
N4 C54 1.451(8) . ?
N4 C52 1.459(9) . ?
C39 C38 1.448(8) . ?
C39 C44 1.383(9) . ?
C39 C40 1.395(9) . ?
C38 C37 1.209(8) . ?
O5 C45 1.541(9) . ?
O5 C62 1.312(11) . ?
Cl2 C63 1.726(16) . ?
C13 C12 1.443(7) . ?
C13 C18 1.382(8) . ?
C13 C14 1.402(9) . ?
C16 C17 1.384(9) . ?
C16 C15 1.376(9) . ?
C11 C12 1.215(8) . ?
O3 C36 1.227(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(9) . ?
C42 C43 1.370(9) . ?
C42 C41 1.380(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(8) . ?
C48 C49 1.399(9) . ?
C47 C46 1.365(9) . ?
C5 C6 1.468(8) . ?
C5 C4 1.390(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.407(8) . ?
N3 C23 1.376(7) . ?
N3 C26 1.472(9) . ?
N3 C28 1.450(9) . ?
C6 C7 1.394(8) . ?
C43 C45 1.502(9) . ?
C46 C51 1.391(9) . ?
C46 C45 1.515(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.380(8) . ?
C30 C19 1.485(8) . ?
C30 C31 1.347(9) . ?
C30 C35 1.424(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.406(9) . ?
C24 C25 1.369(8) . ?
C20 C21 1.370(9) . ?
C20 C25 1.401(9) . ?
C20 C19 1.493(8) . ?
C40 H40 0.9500 . ?
C49 C50 1.402(10) . ?
C23 C22 1.403(9) . ?
C21 C22 1.375(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.539(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.372(9) . ?
C25 H25 0.9500 . ?
C17 C18 1.394(8) . ?
C17 C19 1.495(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(10) . ?
C18 H18 0.9500 . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.394(8) . ?
C14 H14 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.364(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.526(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.535(11) . ?
C3 H3 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.390(9) . ?
C50 H50 0.9500 . ?
C31 C32 1.423(10) . ?
C31 C36 1.448(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C28 1.484(10) . ?
O6 C62 1.219(11) . ?
C35 H35 0.9500 . ?
C35 C34 1.376(10) . ?
C45 C56 1.468(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.366(10) . ?
C33 C34 1.384(10) . ?
C32 H32 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.405(11) . ?
C34 H34 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.356(11) . ?
C62 C57 1.518(15) . ?
C8 H8 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C56 C61 1.382(12) . ?
C56 C57 1.344(12) . ?
C61 H61 0.9500 . ?
C61 C60 1.390(13) . ?
C57 C58 1.368(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C59 1.373(16) . ?
C59 H59 0.9500 . ?
C59 C58 1.449(18) . ?
C58 H58 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N1 79.18(18) . . ?
C11 Pt1 N1 96.2(2) . . ?
C11 Pt1 N2 175.40(19) . . ?
C11 Pt1 C37 89.0(2) . . ?
C37 Pt1 N1 173.63(19) . . ?
C37 Pt1 N2 95.5(2) . . ?
C16 O1 C21 118.7(5) . . ?
C42 O4 C47 117.8(5) . . ?
C1 N1 Pt1 125.4(4) . . ?
C1 N1 C5 119.5(5) . . ?
C5 N1 Pt1 115.0(4) . . ?
C6 N2 Pt1 115.3(4) . . ?
C10 N2 Pt1 125.3(4) . . ?
C10 N2 C6 119.4(5) . . ?
C36 O2 C19 110.0(5) . . ?
C49 N4 C54 123.0(6) . . ?
C49 N4 C52 121.0(5) . . ?
C54 N4 C52 116.0(5) . . ?
C44 C39 C38 120.3(6) . . ?
C44 C39 C40 118.6(5) . . ?
C40 C39 C38 121.1(6) . . ?
C37 C38 C39 177.8(7) . . ?
C62 O5 C45 110.7(7) . . ?
C18 C13 C12 119.9(5) . . ?
C18 C13 C14 118.0(5) . . ?
C14 C13 C12 122.0(5) . . ?
O1 C16 C17 123.2(5) . . ?
O1 C16 C15 115.9(5) . . ?
C15 C16 C17 120.9(5) . . ?
C12 C11 Pt1 178.6(5) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(6) . . ?
C2 C1 H1 119.2 . . ?
C11 C12 C13 174.0(6) . . ?
C43 C42 O4 123.8(5) . . ?
C43 C42 C41 121.0(5) . . ?
C41 C42 O4 115.2(5) . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 119.9(6) . . ?
C49 C48 H48 120.0 . . ?
C48 C47 O4 113.4(5) . . ?
C46 C47 O4 123.2(5) . . ?
C46 C47 C48 123.4(6) . . ?
N1 C5 C6 115.4(5) . . ?
N1 C5 C4 120.8(6) . . ?
C4 C5 C6 123.8(5) . . ?
C38 C37 Pt1 175.0(5) . . ?
C39 C44 H44 119.4 . . ?
C39 C44 C43 121.1(6) . . ?
C43 C44 H44 119.4 . . ?
C23 N3 C26 120.0(5) . . ?
C23 N3 C28 120.2(6) . . ?
C28 N3 C26 118.5(5) . . ?
N2 C6 C5 114.9(5) . . ?
N2 C6 C7 120.1(6) . . ?
C7 C6 C5 125.0(6) . . ?
C42 C43 C44 118.7(6) . . ?
C42 C43 C45 122.0(5) . . ?
C44 C43 C45 119.3(6) . . ?
C47 C46 C51 116.7(6) . . ?
C47 C46 C45 122.1(6) . . ?
C51 C46 C45 121.1(6) . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.1(6) . . ?
C40 C41 H41 119.9 . . ?
C31 C30 C19 111.9(6) . . ?
C31 C30 C35 120.8(6) . . ?
C35 C30 C19 127.0(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C21 C20 C25 116.4(5) . . ?
C21 C20 C19 121.8(5) . . ?
C25 C20 C19 121.5(6) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(6) . . ?
C41 C40 H40 119.8 . . ?
N4 C49 C48 121.4(6) . . ?
N4 C49 C50 121.3(6) . . ?
C50 C49 C48 117.3(5) . . ?
N3 C23 C24 122.7(6) . . ?
N3 C23 C22 120.2(6) . . ?
C22 C23 C24 117.1(5) . . ?
C20 C21 O1 122.4(5) . . ?
C20 C21 C22 123.1(6) . . ?
C22 C21 O1 114.4(5) . . ?
N4 C54 H54A 109.2 . . ?
N4 C54 H54B 109.2 . . ?
N4 C54 C55 112.0(6) . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
N2 C10 H10 118.9 . . ?
N2 C10 C9 122.3(6) . . ?
C9 C10 H10 118.9 . . ?
C24 C25 C20 122.1(6) . . ?
C24 C25 H25 118.9 . . ?
C20 C25 H25 118.9 . . ?
C16 C17 C18 118.2(6) . . ?
C16 C17 C19 121.1(5) . . ?
C18 C17 C19 120.7(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C13 C18 C17 122.5(6) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.3(6) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C30 C19 O2 100.6(5) . . ?
C30 C19 C20 115.9(5) . . ?
C30 C19 C17 112.2(5) . . ?
C20 C19 O2 108.1(5) . . ?
C20 C19 C17 112.0(5) . . ?
C17 C19 O2 106.9(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.5 . . ?
N4 C52 H52A 109.0 . . ?
N4 C52 H52B 109.0 . . ?
N4 C52 C53 112.9(6) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
N3 C26 C27 113.9(7) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C46 C51 H51 119.1 . . ?
C50 C51 C46 121.7(7) . . ?
C50 C51 H51 119.1 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(6) . . ?
C51 C50 H50 119.6 . . ?
C30 C31 C32 122.5(6) . . ?
C30 C31 C36 107.5(6) . . ?
C32 C31 C36 130.0(6) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C30 C35 H35 121.4 . . ?
C34 C35 C30 117.2(7) . . ?
C34 C35 H35 121.4 . . ?
C43 C45 O5 107.3(6) . . ?
C43 C45 C46 110.9(6) . . ?
C46 C45 O5 108.5(5) . . ?
C56 C45 O5 100.5(6) . . ?
C56 C45 C43 114.1(6) . . ?
C56 C45 C46 114.6(6) . . ?
C32 C33 H33 118.1 . . ?
C32 C33 C34 123.8(7) . . ?
C34 C33 H33 118.1 . . ?
C31 C32 H32 122.4 . . ?
C33 C32 C31 115.2(7) . . ?
C33 C32 H32 122.4 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.5(7) . . ?
C8 C9 H9 120.7 . . ?
C35 C34 C33 120.4(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
O2 C36 C31 109.7(6) . . ?
O3 C36 O2 119.5(7) . . ?
O3 C36 C31 130.8(7) . . ?
O5 C62 C57 109.1(8) . . ?
O6 C62 O5 123.5(11) . . ?
O6 C62 C57 127.3(11) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C61 C56 C45 126.9(8) . . ?
C57 C56 C45 113.7(9) . . ?
C57 C56 C61 119.4(9) . . ?
C56 C61 H61 119.8 . . ?
C56 C61 C60 120.4(10) . . ?
C60 C61 H61 119.8 . . ?
C56 C57 C62 105.8(8) . . ?
C56 C57 C58 127.5(11) . . ?
C58 C57 C62 126.6(10) . . ?
N3 C28 C29 113.1(6) . . ?
N3 C28 H28A 109.0 . . ?
N3 C28 H28B 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C61 C60 H60 122.1 . . ?
C59 C60 C61 115.8(11) . . ?
C59 C60 H60 122.1 . . ?
C60 C59 H59 116.4 . . ?
C60 C59 C58 127.3(11) . . ?
C58 C59 H59 116.4 . . ?
C57 C58 C59 109.6(11) . . ?
C57 C58 H58 125.2 . . ?
C59 C58 H58 125.2 . . ?
Cl1 C63 H63A 111.0 . . ?
Cl1 C63 H63B 111.0 . . ?
Cl2 C63 Cl1 103.7(9) . . ?
Cl2 C63 H63A 111.0 . . ?
Cl2 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.695 0.000 0.500 296.5 94.8 ?
2 0.266 0.797 0.875 9.6 0.0 ?
3 0.734 0.203 0.125 9.6 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
