# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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. 
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data_a80K
_database_code_depnum_ccdc_archive 'CCDC 2088653'
loop_
_audit_author_name
_audit_author_address
'KaiTing Lian'
;School,of,Chemistry,Sun,YatSen,University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H20 Fe2 N12 Pt2 S2, 2(C14 H10 N2 S), 0.5(H2 O)'
_chemical_formula_sum            'C64 H41 Fe2 N16 O0.50 Pt2 S4'
_chemical_formula_weight         1672.25
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1865(2)
_cell_length_b                   28.8122(8)
_cell_length_c                   29.7515(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.6390(10)
_cell_angle_gamma                90
_cell_volume                     6140.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    5.199
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.2816.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            65816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11857
_reflns_number_total             14067
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.681
_refine_diff_density_min         -3.166
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         14067
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+92.9539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C7(H7), C34(H34), C26(H26), C24(H24), C16(H16), C17(H17),
 C35(H35), C5(H5), C36(H36), C23(H23), C33(H33), C15(H15), C8(H8), C44(H44),
 C57(H57), C11(H11), C43(H43), C58(H58), C18(H18), C12(H12), C47(H47), C63(H63),
  C61(H61), C54(H54), C29(H29), C62(H62), C38(H38), C48(H48), C64(H64),
 C30(H30), C53(H53), C37(H37), C52(H52), C50(H50), C39(H39), C51(H51), C49(H49),
  C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_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 0.50165(5) 0.50407(2) 0.23763(2) 0.02722(10) Uani 1 1 d . . . . .
Pt2 Pt 0.51150(5) 0.74969(2) 0.26780(2) 0.02671(10) Uani 1 1 d . . . . .
Fe2 Fe 1.00589(18) 0.87666(4) 0.26575(4) 0.0228(2) Uani 1 1 d . . . . .
Fe1 Fe 0.01223(19) 0.62655(5) 0.26343(5) 0.0295(3) Uani 1 1 d . . . . .
S1 S 0.0467(4) 0.62612(9) 0.51373(9) 0.0361(6) Uani 1 1 d . . . . .
S4 S 0.4404(4) 0.23201(9) 0.11079(9) 0.0379(6) Uani 1 1 d . . . . .
S2 S 0.0015(4) 0.63484(9) 0.01603(9) 0.0358(6) Uani 1 1 d . . . . .
S3 S 0.5723(5) 0.77724(11) 0.08724(11) 0.0492(7) Uani 1 1 d . . . . .
N5 N 0.0352(11) 0.6144(3) 0.3304(2) 0.0247(17) Uani 1 1 d . . . . .
N4 N -0.1818(11) 0.6725(3) 0.2703(3) 0.0321(19) Uani 1 1 d . . . . .
N3 N 0.2029(11) 0.6736(3) 0.2729(3) 0.0300(18) Uani 1 1 d . . . . .
N11 N -0.0036(12) 0.6420(3) 0.1978(3) 0.039(2) Uani 1 1 d . . . . .
N10 N 0.8203(11) 0.5783(3) 0.2523(3) 0.0293(18) Uani 1 1 d . . . . .
N7 N 0.2028(11) 0.5807(3) 0.2546(3) 0.0272(17) Uani 1 1 d . . . . .
N6 N 0.0148(11) 0.6104(2) 0.6954(3) 0.0247(16) Uani 1 1 d . . . . .
N8 N 0.1886(11) 0.4274(3) 0.2313(3) 0.0272(17) Uani 1 1 d . . . . .
N12 N 0.0051(11) 0.6390(3) -0.1656(3) 0.0319(19) Uani 1 1 d . . . . .
C3 C 0.3177(13) 0.7022(3) 0.2737(3) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.2033(11) 0.8271(3) 0.2618(3) 0.0278(17) Uani 1 1 d . . . . .
C21 C 0.6873(13) 0.4541(4) 0.2260(3) 0.027(2) Uani 1 1 d . . . . .
N9 N 0.7935(12) 0.4250(3) 0.2226(3) 0.0321(19) Uani 1 1 d . . . . .
C20 C 0.3004(14) 0.4556(4) 0.2318(3) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.6977(13) 0.7983(4) 0.2586(3) 0.030(2) Uani 1 1 d . . . . .
C4 C -0.2924(13) 0.7009(4) 0.2706(3) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.3118(13) 0.5527(3) 0.2489(3) 0.026(2) Uani 1 1 d . . . . .
N1 N 0.8047(11) 0.8276(3) 0.2541(3) 0.0310(18) Uani 1 1 d . . . . .
C2 C 0.3156(14) 0.7981(4) 0.2640(3) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.7063(12) 0.5516(3) 0.2461(3) 0.0246(19) Uani 1 1 d . . . . .
C25 C -0.0109(14) 0.6094(4) 0.1660(4) 0.039(3) Uani 1 1 d . . . . .
H25 H -0.014979 0.577932 0.175272 0.046 Uiso 1 1 calc R U . . .
C6 C 0.0191(13) 0.6479(3) 0.3604(3) 0.0243(19) Uani 1 1 d . . . . .
H6 H -0.006822 0.678389 0.349341 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0707(13) 0.5711(4) 0.3472(3) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.080866 0.546248 0.326477 0.038 Uiso 1 1 calc R U . . .
C34 C 0.0068(13) 0.6842(3) -0.1519(3) 0.0255(19) Uani 1 1 d . . . . .
H34 H 0.010802 0.708176 -0.173647 0.031 Uiso 1 1 calc R U . . .
C26 C -0.0131(14) 0.6186(4) 0.1190(3) 0.032(2) Uani 1 1 d . . . . .
H26 H -0.012615 0.593937 0.097875 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0096(13) 0.6860(3) 0.1832(4) 0.030(2) Uani 1 1 d . . . . .
H24 H -0.010471 0.710264 0.204777 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0002(14) 0.6464(3) 0.6655(3) 0.032(2) Uani 1 1 d . . . . .
H16 H -0.028824 0.676529 0.675717 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0738(13) 0.5972(3) 0.4243(3) 0.028(2) Uani 1 1 d . . . . .
C32 C -0.0065(13) 0.6624(3) -0.0744(3) 0.028(2) Uani 1 1 d . . . . .
C27 C -0.0158(13) 0.6644(3) 0.1047(3) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.0583(14) 0.5691(4) 0.6806(3) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.069397 0.544183 0.701539 0.041 Uiso 1 1 calc R U . . .
C35 C 0.0020(15) 0.6074(4) -0.1338(4) 0.034(2) Uani 1 1 d . . . . .
H35 H 0.003614 0.575786 -0.142941 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4773(17) 0.7387(5) 0.1220(4) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.0374(14) 0.6416(3) 0.4062(3) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.025469 0.667315 0.425766 0.037 Uiso 1 1 calc R U . . .
C36 C -0.0032(14) 0.6157(4) -0.0890(4) 0.035(2) Uani 1 1 d . . . . .
H36 H -0.004634 0.590901 -0.068061 0.042 Uiso 1 1 calc R U . . .
N16 N 0.3908(15) 0.0454(4) 0.1097(4) 0.050(3) Uani 1 1 d . . . . .
C23 C -0.0144(13) 0.6975(4) 0.1379(3) 0.033(2) Uani 1 1 d . . . . .
H23 H -0.016868 0.729353 0.129589 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0027(13) 0.6957(3) -0.1071(3) 0.0254(19) Uani 1 1 d . . . . .
H33 H 0.006430 0.727499 -0.098611 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0745(15) 0.5961(4) 0.6045(3) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.0269(16) 0.6395(3) 0.6205(3) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.012554 0.664919 0.600132 0.039 Uiso 1 1 calc R U . . .
C59 C 0.4987(15) 0.1869(4) 0.0756(4) 0.039(2) Uani 1 1 d . . . . .
C31 C -0.0134(15) 0.6752(3) -0.0265(3) 0.033(2) Uani 1 1 d . . . . .
C56 C 0.5150(15) 0.2735(4) 0.0748(4) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.0924(13) 0.5614(3) 0.3924(3) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.119916 0.530620 0.402296 0.034 Uiso 1 1 calc R U . . .
C28 C -0.0198(14) 0.6755(3) 0.0567(3) 0.031(2) Uani 1 1 d . . . . .
C42 C 0.5185(17) 0.8235(4) 0.1183(5) 0.050(3) Uani 1 1 d . . . . .
N13 N 0.6590(15) 0.9630(3) 0.0823(4) 0.049(2) Uani 1 1 d . . . . .
C44 C 0.4030(18) 0.7631(4) 0.1576(5) 0.053(3) Uani 1 1 d . . . . .
H44 H 0.340341 0.748479 0.180677 0.064 Uiso 1 1 calc R U . . .
N15 N 0.4779(16) 0.4177(3) 0.1060(4) 0.053(3) Uani 1 1 d . . . . .
C55 C 0.5012(14) 0.3236(4) 0.0861(4) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.1026(14) 0.5866(3) 0.5573(3) 0.030(2) Uani 1 1 d . . . . .
C57 C 0.5825(17) 0.2530(3) 0.0377(4) 0.042(3) Uani 1 1 d . . . . .
H57 H 0.630031 0.270095 0.013851 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0974(14) 0.5868(3) 0.4728(3) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.1581(14) 0.5460(3) 0.4924(3) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.195279 0.519944 0.475778 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4304(18) 0.8096(5) 0.1554(4) 0.049(3) Uani 1 1 d . . . . .
H43 H 0.392176 0.830594 0.177432 0.059 Uiso 1 1 calc R U . . .
C58 C 0.5745(17) 0.2047(4) 0.0385(4) 0.045(3) Uani 1 1 d . . . . .
H58 H 0.617632 0.185851 0.015315 0.054 Uiso 1 1 calc R U . . .
C46 C 0.4833(16) 0.6874(4) 0.1163(4) 0.043(3) Uani 1 1 d . . . . .
C18 C 0.0885(15) 0.5604(3) 0.6367(4) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.119169 0.529807 0.627860 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1600(14) 0.5467(3) 0.5398(4) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.199103 0.520841 0.557933 0.041 Uiso 1 1 calc R U . . .
C47 C 0.4733(15) 0.6589(4) 0.1546(4) 0.039(2) Uani 1 1 d . . . . .
H47 H 0.466619 0.672092 0.183694 0.047 Uiso 1 1 calc R U . . .
C63 C 0.4270(15) 0.0591(4) 0.0685(4) 0.043(3) Uani 1 1 d . . . . .
H63 H 0.428722 0.035980 0.045702 0.051 Uiso 1 1 calc R U . . .
N14 N 0.4862(16) 0.5908(4) 0.1087(4) 0.057(3) Uani 1 1 d . . . . .
C61 C 0.4364(16) 0.1245(4) 0.1324(4) 0.046(3) Uani 1 1 d . . . . .
H61 H 0.442672 0.146197 0.156475 0.055 Uiso 1 1 calc R U . . .
C54 C 0.4770(14) 0.3387(4) 0.1294(3) 0.034(2) Uani 1 1 d . . . . .
H54 H 0.466767 0.317217 0.153246 0.041 Uiso 1 1 calc R U . . .
C29 C -0.0386(19) 0.7188(4) 0.0380(4) 0.048(3) Uani 1 1 d . . . . .
H29 H -0.050818 0.746280 0.055100 0.058 Uiso 1 1 calc R U . . .
C62 C 0.3980(16) 0.0787(4) 0.1402(4) 0.046(3) Uani 1 1 d . . . . .
H62 H 0.374680 0.070258 0.170093 0.056 Uiso 1 1 calc R U . . .
C60 C 0.4655(14) 0.1387(4) 0.0896(4) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.6113(19) 0.9517(5) 0.1247(5) 0.056(3) Uani 1 1 d . . . . .
H38 H 0.610361 0.975973 0.146221 0.067 Uiso 1 1 calc R U . . .
C48 C 0.4734(18) 0.6125(5) 0.1488(5) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.463801 0.593614 0.174666 0.064 Uiso 1 1 calc R U . . .
C64 C 0.4627(15) 0.1047(4) 0.0564(4) 0.040(3) Uani 1 1 d . . . . .
H64 H 0.484439 0.112462 0.026233 0.049 Uiso 1 1 calc R U . . .
C30 C -0.0379(18) 0.7184(4) -0.0089(4) 0.046(3) Uani 1 1 d . . . . .
H30 H -0.053027 0.745635 -0.026858 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4683(16) 0.3854(4) 0.1369(4) 0.041(3) Uani 1 1 d . . . . .
H53 H 0.454213 0.395350 0.166881 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5644(17) 0.9074(4) 0.1385(5) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.534424 0.901862 0.168573 0.064 Uiso 1 1 calc R U . . .
C52 C 0.501(2) 0.4020(5) 0.0647(5) 0.061(4) Uani 1 1 d . . . . .
H52 H 0.508684 0.424556 0.041663 0.073 Uiso 1 1 calc R U . . .
C50 C 0.5007(18) 0.6668(4) 0.0760(4) 0.048(3) Uani 1 1 d . . . . .
H50 H 0.512662 0.685260 0.049885 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5622(16) 0.8715(4) 0.1076(4) 0.041(3) Uani 1 1 d . . . . .
C39 C 0.6602(18) 0.9285(4) 0.0538(4) 0.048(3) Uani 1 1 d . . . . .
H39 H 0.696827 0.935002 0.024462 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5143(19) 0.3565(5) 0.0524(4) 0.050(3) Uani 1 1 d . . . . .
H51 H 0.531748 0.347782 0.022278 0.060 Uiso 1 1 calc R U . . .
C49 C 0.501(2) 0.6189(5) 0.0727(5) 0.064(4) Uani 1 1 d . . . . .
H49 H 0.512392 0.605152 0.044054 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6102(18) 0.8818(5) 0.0635(4) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.609407 0.858346 0.041079 0.063 Uiso 1 1 calc R U . . .
O1 O 0.288(4) 0.5050(8) 0.1016(10) 0.107(8) Uani 0.5 1 d . U P . .
H1A H 0.355054 0.480828 0.103534 0.129 Uiso 0.5 1 d R U P . .
H1B H 0.357714 0.528488 0.105214 0.129 Uiso 0.5 1 d R U 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 C21 2.011(10) . ?
Pt1 C20 2.007(12) . ?
Pt1 C19 2.002(10) . ?
Pt1 C22 2.011(9) . ?
Pt2 C3 1.970(10) . ?
Pt2 C1 1.972(10) . ?
Pt2 C4 1.987(10) 1_655 ?
Pt2 C2 1.979(11) . ?
Fe2 N6 2.131(8) 4_675 ?
Fe2 N8 2.029(8) 2_655 ?
Fe2 N12 2.091(9) 4_676 ?
Fe2 N2 2.022(9) 1_655 ?
Fe2 N9 2.014(9) 2_755 ?
Fe2 N1 2.031(9) . ?
Fe1 N5 2.016(7) . ?
Fe1 N4 1.946(9) . ?
Fe1 N3 1.932(9) . ?
Fe1 N11 1.998(9) . ?
Fe1 N10 1.969(9) 1_455 ?
Fe1 N7 1.936(8) . ?
S1 C13 1.748(9) . ?
S1 C10 1.724(10) . ?
S4 C59 1.742(11) . ?
S4 C56 1.718(11) . ?
S2 C31 1.715(9) . ?
S2 C28 1.701(10) . ?
S3 C45 1.698(13) . ?
S3 C42 1.684(14) . ?
N5 C6 1.327(12) . ?
N5 C7 1.361(12) . ?
N4 C4 1.142(12) . ?
N3 C3 1.166(13) . ?
N11 C25 1.329(14) . ?
N11 C24 1.340(13) . ?
N10 C22 1.127(12) . ?
N7 C19 1.147(12) . ?
N6 C16 1.365(12) . ?
N6 C17 1.314(13) . ?
N8 C20 1.143(13) . ?
N12 C34 1.364(13) . ?
N12 C35 1.317(13) . ?
N2 C2 1.161(13) . ?
C21 N9 1.145(13) . ?
C1 N1 1.158(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.421(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.372(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(14) . ?
C34 H34 0.9500 . ?
C34 C33 1.375(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(14) . ?
C9 C5 1.403(13) . ?
C9 C8 1.417(14) . ?
C9 C10 1.471(14) . ?
C32 C36 1.414(14) . ?
C32 C33 1.372(13) . ?
C32 C31 1.475(14) . ?
C27 C23 1.374(15) . ?
C27 C28 1.462(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.356(15) . ?
C45 C44 1.410(18) . ?
C45 C46 1.488(19) . ?
C5 H5 0.9500 . ?
C36 H36 0.9500 . ?
N16 C63 1.332(16) . ?
N16 C62 1.320(16) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C14 C15 1.391(14) . ?
C14 C13 1.463(14) . ?
C14 C18 1.404(14) . ?
C15 H15 0.9500 . ?
C59 C58 1.371(17) . ?
C59 C60 1.474(15) . ?
C31 C30 1.369(15) . ?
C56 C55 1.488(16) . ?
C56 C57 1.375(16) . ?
C8 H8 0.9500 . ?
C28 C29 1.368(15) . ?
C42 C43 1.376(18) . ?
C42 C41 1.460(16) . ?
N13 C38 1.372(17) . ?
N13 C39 1.306(15) . ?
C44 H44 0.9500 . ?
C44 C43 1.355(17) . ?
N15 C53 1.315(15) . ?
N15 C52 1.330(18) . ?
C55 C54 1.385(15) . ?
C55 C51 1.385(17) . ?
C13 C12 1.339(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(14) . ?
C10 C11 1.366(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(14) . ?
C43 H43 0.9500 . ?
C58 H58 0.9500 . ?
C46 C47 1.410(16) . ?
C46 C50 1.355(17) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.349(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.393(15) . ?
N14 C48 1.356(18) . ?
N14 C49 1.353(17) . ?
C61 H61 0.9500 . ?
C61 C62 1.371(17) . ?
C61 C60 1.368(16) . ?
C54 H54 0.9500 . ?
C54 C53 1.366(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(16) . ?
C62 H62 0.9500 . ?
C60 C64 1.389(15) . ?
C38 H38 0.9500 . ?
C38 C37 1.391(18) . ?
C48 H48 0.9500 . ?
C64 H64 0.9500 . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C37 H37 0.9500 . ?
C37 C41 1.383(17) . ?
C52 H52 0.9500 . ?
C52 C51 1.368(18) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(19) . ?
C41 C40 1.412(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.429(18) . ?
C51 H51 0.9500 . ?
C49 H49 0.9500 . ?
C40 H40 0.9500 . ?
O1 H1A 0.8445 . ?
O1 H1B 0.8439 . ?

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
C20 Pt1 C21 88.4(4) . . ?
C20 Pt1 C22 177.6(4) . . ?
C19 Pt1 C21 178.6(4) . . ?
C19 Pt1 C20 90.3(4) . . ?
C19 Pt1 C22 90.2(4) . . ?
C22 Pt1 C21 91.2(4) . . ?
C3 Pt2 C1 176.7(4) . . ?
C3 Pt2 C4 90.6(4) . 1_655 ?
C3 Pt2 C2 89.4(4) . . ?
C1 Pt2 C4 91.2(4) . 1_655 ?
C1 Pt2 C2 88.8(4) . . ?
C2 Pt2 C4 179.1(4) . 1_655 ?
N8 Fe2 N6 89.6(3) 2_655 4_675 ?
N8 Fe2 N12 93.2(3) 2_655 4_676 ?
N8 Fe2 N1 91.4(3) 2_655 . ?
N12 Fe2 N6 177.1(3) 4_676 4_675 ?
N2 Fe2 N6 89.4(3) 1_655 4_675 ?
N2 Fe2 N8 178.6(3) 1_655 2_655 ?
N2 Fe2 N12 87.8(3) 1_655 4_676 ?
N2 Fe2 N1 89.6(3) 1_655 . ?
N9 Fe2 N6 88.3(3) 2_755 4_675 ?
N9 Fe2 N8 88.9(3) 2_755 2_655 ?
N9 Fe2 N12 92.3(3) 2_755 4_676 ?
N9 Fe2 N2 90.2(3) 2_755 1_655 ?
N9 Fe2 N1 179.7(4) 2_755 . ?
N1 Fe2 N6 91.8(3) . 4_675 ?
N1 Fe2 N12 87.6(3) . 4_676 ?
N4 Fe1 N5 90.9(3) . . ?
N4 Fe1 N11 88.1(4) . . ?
N4 Fe1 N10 90.0(3) . 1_455 ?
N3 Fe1 N5 88.7(3) . . ?
N3 Fe1 N4 90.7(3) . . ?
N3 Fe1 N11 88.3(3) . . ?
N3 Fe1 N10 178.5(4) . 1_455 ?
N3 Fe1 N7 89.9(3) . . ?
N11 Fe1 N5 176.9(4) . . ?
N10 Fe1 N5 92.5(3) 1_455 . ?
N10 Fe1 N11 90.5(3) 1_455 . ?
N7 Fe1 N5 90.8(3) . . ?
N7 Fe1 N4 178.2(3) . . ?
N7 Fe1 N11 90.2(4) . . ?
N7 Fe1 N10 89.3(3) . 1_455 ?
C10 S1 C13 92.6(5) . . ?
C56 S4 C59 92.5(6) . . ?
C28 S2 C31 93.1(5) . . ?
C42 S3 C45 93.5(7) . . ?
C6 N5 Fe1 122.2(6) . . ?
C6 N5 C7 116.5(8) . . ?
C7 N5 Fe1 121.3(7) . . ?
C4 N4 Fe1 173.8(8) . . ?
C3 N3 Fe1 172.9(8) . . ?
C25 N11 Fe1 122.4(8) . . ?
C25 N11 C24 116.0(9) . . ?
C24 N11 Fe1 121.6(7) . . ?
C22 N10 Fe1 177.9(8) . 1_655 ?
C19 N7 Fe1 178.1(8) . . ?
C16 N6 Fe2 120.1(6) . 4_476 ?
C17 N6 Fe2 120.9(6) . 4_476 ?
C17 N6 C16 118.4(8) . . ?
C20 N8 Fe2 176.6(8) . 2_645 ?
C34 N12 Fe2 119.9(6) . 4_475 ?
C35 N12 Fe2 123.7(8) . 4_475 ?
C35 N12 C34 116.4(9) . . ?
N3 C3 Pt2 173.6(9) . . ?
C2 N2 Fe2 173.4(8) . 1_455 ?
N9 C21 Pt1 175.3(8) . . ?
C21 N9 Fe2 164.7(8) . 2_745 ?
N8 C20 Pt1 175.8(8) . . ?
N1 C1 Pt2 178.1(10) . . ?
N4 C4 Pt2 177.1(9) . 1_455 ?
N7 C19 Pt1 178.9(8) . . ?
C1 N1 Fe2 163.4(8) . . ?
N2 C2 Pt2 178.7(9) . . ?
N10 C22 Pt1 177.7(8) . . ?
N11 C25 H25 117.8 . . ?
N11 C25 C26 124.4(10) . . ?
C26 C25 H25 117.8 . . ?
N5 C6 H6 117.8 . . ?
N5 C6 C5 124.4(8) . . ?
C5 C6 H6 117.8 . . ?
N5 C7 H7 118.3 . . ?
N5 C7 C8 123.4(9) . . ?
C8 C7 H7 118.3 . . ?
N12 C34 H34 119.3 . . ?
N12 C34 C33 121.4(8) . . ?
C33 C34 H34 119.3 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(10) . . ?
C27 C26 H26 120.7 . . ?
N11 C24 H24 118.7 . . ?
N11 C24 C23 122.6(10) . . ?
C23 C24 H24 118.7 . . ?
N6 C16 H16 119.5 . . ?
N6 C16 C15 121.0(9) . . ?
C15 C16 H16 119.5 . . ?
C5 C9 C8 115.6(9) . . ?
C5 C9 C10 124.4(9) . . ?
C8 C9 C10 119.9(8) . . ?
C36 C32 C31 122.5(9) . . ?
C33 C32 C36 116.3(9) . . ?
C33 C32 C31 121.2(9) . . ?
C26 C27 C28 120.6(9) . . ?
C23 C27 C26 116.2(9) . . ?
C23 C27 C28 123.2(8) . . ?
N6 C17 H17 118.4 . . ?
N6 C17 C18 123.3(9) . . ?
C18 C17 H17 118.4 . . ?
N12 C35 H35 117.0 . . ?
N12 C35 C36 125.9(10) . . ?
C36 C35 H35 117.1 . . ?
C44 C45 S3 109.1(11) . . ?
C44 C45 C46 126.6(12) . . ?
C46 C45 S3 124.3(10) . . ?
C6 C5 C9 120.1(9) . . ?
C6 C5 H5 119.9 . . ?
C9 C5 H5 119.9 . . ?
C32 C36 H36 120.8 . . ?
C35 C36 C32 118.3(10) . . ?
C35 C36 H36 120.8 . . ?
C62 N16 C63 114.7(11) . . ?
C24 C23 H23 119.0 . . ?
C27 C23 C24 122.1(9) . . ?
C27 C23 H23 119.0 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.6(9) . . ?
C32 C33 H33 119.2 . . ?
C15 C14 C13 123.6(9) . . ?
C15 C14 C18 115.7(9) . . ?
C18 C14 C13 120.7(9) . . ?
C16 C15 C14 121.1(9) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C58 C59 S4 109.5(8) . . ?
C58 C59 C60 131.7(10) . . ?
C60 C59 S4 118.8(9) . . ?
C32 C31 S2 122.5(7) . . ?
C30 C31 S2 109.7(8) . . ?
C30 C31 C32 127.7(9) . . ?
C55 C56 S4 120.4(9) . . ?
C57 C56 S4 110.5(8) . . ?
C57 C56 C55 129.1(10) . . ?
C7 C8 C9 120.0(9) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C27 C28 S2 123.2(7) . . ?
C29 C28 S2 110.4(8) . . ?
C29 C28 C27 126.3(10) . . ?
C43 C42 S3 110.5(10) . . ?
C43 C42 C41 125.0(13) . . ?
C41 C42 S3 124.5(10) . . ?
C39 N13 C38 115.5(11) . . ?
C45 C44 H44 123.5 . . ?
C43 C44 C45 113.0(13) . . ?
C43 C44 H44 123.5 . . ?
C53 N15 C52 114.9(11) . . ?
C54 C55 C56 122.0(11) . . ?
C54 C55 C51 118.5(11) . . ?
C51 C55 C56 119.5(11) . . ?
C14 C13 S1 123.3(7) . . ?
C12 C13 S1 109.3(8) . . ?
C12 C13 C14 127.3(9) . . ?
C56 C57 H57 123.3 . . ?
C56 C57 C58 113.4(10) . . ?
C58 C57 H57 123.3 . . ?
C9 C10 S1 123.0(7) . . ?
C11 C10 S1 110.0(8) . . ?
C11 C10 C9 127.1(9) . . ?
C10 C11 H11 123.4 . . ?
C10 C11 C12 113.1(9) . . ?
C12 C11 H11 123.4 . . ?
C42 C43 H43 123.1 . . ?
C44 C43 C42 113.9(13) . . ?
C44 C43 H43 123.1 . . ?
C59 C58 C57 114.1(10) . . ?
C59 C58 H58 122.9 . . ?
C57 C58 H58 122.9 . . ?
C47 C46 C45 118.9(11) . . ?
C50 C46 C45 122.8(11) . . ?
C50 C46 C47 118.3(11) . . ?
C17 C18 C14 120.6(9) . . ?
C17 C18 H18 119.7 . . ?
C14 C18 H18 119.7 . . ?
C13 C12 C11 115.0(9) . . ?
C13 C12 H12 122.5 . . ?
C11 C12 H12 122.5 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.3(12) . . ?
C48 C47 H47 120.9 . . ?
N16 C63 H63 117.6 . . ?
N16 C63 C64 124.7(11) . . ?
C64 C63 H63 117.6 . . ?
C49 N14 C48 115.8(13) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.5(12) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 C55 118.2(11) . . ?
C53 C54 H54 120.9 . . ?
C28 C29 H29 123.4 . . ?
C28 C29 C30 113.1(11) . . ?
C30 C29 H29 123.4 . . ?
N16 C62 C61 125.4(13) . . ?
N16 C62 H62 117.3 . . ?
C61 C62 H62 117.3 . . ?
C61 C60 C59 125.7(10) . . ?
C61 C60 C64 117.2(11) . . ?
C64 C60 C59 117.1(11) . . ?
N13 C38 H38 117.5 . . ?
N13 C38 C37 125.1(13) . . ?
C37 C38 H38 117.5 . . ?
C47 C48 N14 124.8(12) . . ?
C47 C48 H48 117.6 . . ?
N14 C48 H48 117.6 . . ?
C63 C64 H64 120.9 . . ?
C60 C64 C63 118.3(11) . . ?
C60 C64 H64 120.9 . . ?
C31 C30 C29 113.6(10) . . ?
C31 C30 H30 123.2 . . ?
C29 C30 H30 123.2 . . ?
N15 C53 C54 125.3(11) . . ?
N15 C53 H53 117.4 . . ?
C54 C53 H53 117.4 . . ?
C38 C37 H37 120.7 . . ?
C41 C37 C38 118.6(13) . . ?
C41 C37 H37 120.7 . . ?
N15 C52 H52 116.9 . . ?
N15 C52 C51 126.2(13) . . ?
C51 C52 H52 116.9 . . ?
C46 C50 H50 120.0 . . ?
C46 C50 C49 120.0(12) . . ?
C49 C50 H50 120.0 . . ?
C37 C41 C42 123.6(12) . . ?
C37 C41 C40 118.0(12) . . ?
C40 C41 C42 118.3(11) . . ?
N13 C39 H39 117.6 . . ?
N13 C39 C40 124.7(12) . . ?
C40 C39 H39 117.6 . . ?
C55 C51 H51 121.6 . . ?
C52 C51 C55 116.9(12) . . ?
C52 C51 H51 121.6 . . ?
N14 C49 C50 122.7(15) . . ?
N14 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C41 C40 C39 118.0(12) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
H1A O1 H1B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C16 C15 172.5(8) 4_476 . . . ?
Fe2 N6 C17 C18 -171.7(8) 4_476 . . . ?
Fe2 N12 C34 C33 178.8(7) 4_475 . . . ?
Fe2 N12 C35 C36 -178.3(8) 4_475 . . . ?
Fe1 N5 C6 C5 -178.6(7) . . . . ?
Fe1 N5 C7 C8 178.2(7) . . . . ?
Fe1 N11 C25 C26 -176.8(8) . . . . ?
Fe1 N11 C24 C23 177.8(7) . . . . ?
S1 C13 C12 C11 -1.1(12) . . . . ?
S1 C10 C11 C12 1.1(11) . . . . ?
S4 C59 C58 C57 -1.1(14) . . . . ?
S4 C59 C60 C61 -17.4(15) . . . . ?
S4 C59 C60 C64 162.3(8) . . . . ?
S4 C56 C55 C54 17.5(15) . . . . ?
S4 C56 C55 C51 -163.0(9) . . . . ?
S4 C56 C57 C58 -0.2(14) . . . . ?
S2 C31 C30 C29 1.9(14) . . . . ?
S2 C28 C29 C30 0.8(14) . . . . ?
S3 C45 C44 C43 -1.5(14) . . . . ?
S3 C45 C46 C47 153.9(9) . . . . ?
S3 C45 C46 C50 -25.1(17) . . . . ?
S3 C42 C43 C44 -1.8(15) . . . . ?
S3 C42 C41 C37 -161.8(10) . . . . ?
S3 C42 C41 C40 16.3(16) . . . . ?
N5 C6 C5 C9 -0.7(15) . . . . ?
N5 C7 C8 C9 1.5(14) . . . . ?
N11 C25 C26 C27 -2.9(16) . . . . ?
N11 C24 C23 C27 0.8(15) . . . . ?
N6 C16 C15 C14 -1.7(16) . . . . ?
N6 C17 C18 C14 0.2(16) . . . . ?
N12 C34 C33 C32 -1.2(14) . . . . ?
N12 C35 C36 C32 0.3(16) . . . . ?
C25 N11 C24 C23 -2.9(14) . . . . ?
C25 C26 C27 C23 0.6(14) . . . . ?
C25 C26 C27 C28 -179.4(9) . . . . ?
C6 N5 C7 C8 -1.0(13) . . . . ?
C7 N5 C6 C5 0.6(14) . . . . ?
C34 N12 C35 C36 1.4(15) . . . . ?
C26 C27 C23 C24 0.3(14) . . . . ?
C26 C27 C28 S2 -6.6(14) . . . . ?
C26 C27 C28 C29 174.1(11) . . . . ?
C24 N11 C25 C26 3.9(15) . . . . ?
C16 N6 C17 C18 -0.4(15) . . . . ?
C9 C10 C11 C12 -178.3(9) . . . . ?
C32 C31 C30 C29 179.8(11) . . . . ?
C27 C28 C29 C30 -179.9(11) . . . . ?
C17 N6 C16 C15 1.2(15) . . . . ?
C35 N12 C34 C33 -0.9(13) . . . . ?
C45 S3 C42 C43 0.7(10) . . . . ?
C45 S3 C42 C41 179.9(11) . . . . ?
C45 C44 C43 C42 2.2(17) . . . . ?
C45 C46 C47 C48 178.1(11) . . . . ?
C45 C46 C50 C49 -178.5(12) . . . . ?
C5 C9 C8 C7 -1.4(13) . . . . ?
C5 C9 C10 S1 10.6(14) . . . . ?
C5 C9 C10 C11 -170.1(10) . . . . ?
C36 C32 C33 C34 2.7(14) . . . . ?
C36 C32 C31 S2 5.6(14) . . . . ?
C36 C32 C31 C30 -172.1(12) . . . . ?
N16 C63 C64 C60 1.7(17) . . . . ?
C23 C27 C28 S2 173.4(8) . . . . ?
C23 C27 C28 C29 -6.0(17) . . . . ?
C33 C32 C36 C35 -2.3(14) . . . . ?
C33 C32 C31 S2 -172.5(8) . . . . ?
C33 C32 C31 C30 9.9(17) . . . . ?
C14 C13 C12 C11 174.3(10) . . . . ?
C15 C14 C13 S1 -9.8(15) . . . . ?
C15 C14 C13 C12 175.3(11) . . . . ?
C15 C14 C18 C17 -0.7(15) . . . . ?
C59 S4 C56 C55 179.6(9) . . . . ?
C59 S4 C56 C57 -0.3(9) . . . . ?
C59 C60 C64 C63 -178.5(10) . . . . ?
C31 S2 C28 C27 -179.2(9) . . . . ?
C31 S2 C28 C29 0.3(9) . . . . ?
C31 C32 C36 C35 179.6(10) . . . . ?
C31 C32 C33 C34 -179.1(9) . . . . ?
C56 S4 C59 C58 0.8(9) . . . . ?
C56 S4 C59 C60 179.6(9) . . . . ?
C56 C55 C54 C53 179.1(10) . . . . ?
C56 C55 C51 C52 -179.9(12) . . . . ?
C56 C57 C58 C59 0.9(16) . . . . ?
C8 C9 C5 C6 1.1(14) . . . . ?
C8 C9 C10 S1 -171.0(7) . . . . ?
C8 C9 C10 C11 8.2(15) . . . . ?
C28 S2 C31 C32 -179.2(9) . . . . ?
C28 S2 C31 C30 -1.2(9) . . . . ?
C28 C27 C23 C24 -179.6(9) . . . . ?
C28 C29 C30 C31 -1.7(17) . . . . ?
C42 S3 C45 C44 0.4(10) . . . . ?
C42 S3 C45 C46 -176.5(11) . . . . ?
C42 C41 C40 C39 -177.5(11) . . . . ?
N13 C38 C37 C41 -1(2) . . . . ?
N13 C39 C40 C41 -2(2) . . . . ?
C44 C45 C46 C47 -22.4(18) . . . . ?
C44 C45 C46 C50 158.6(13) . . . . ?
N15 C52 C51 C55 1(2) . . . . ?
C55 C56 C57 C58 179.8(11) . . . . ?
C55 C54 C53 N15 1.2(18) . . . . ?
C13 S1 C10 C9 177.9(8) . . . . ?
C13 S1 C10 C11 -1.4(8) . . . . ?
C13 C14 C15 C16 179.3(10) . . . . ?
C13 C14 C18 C17 -178.6(10) . . . . ?
C57 C56 C55 C54 -162.5(12) . . . . ?
C57 C56 C55 C51 17.0(18) . . . . ?
C10 S1 C13 C14 -174.2(9) . . . . ?
C10 S1 C13 C12 1.5(8) . . . . ?
C10 C9 C5 C6 179.5(9) . . . . ?
C10 C9 C8 C7 -179.9(9) . . . . ?
C10 C11 C12 C13 0.1(14) . . . . ?
C43 C42 C41 C37 17.2(19) . . . . ?
C43 C42 C41 C40 -164.7(12) . . . . ?
C58 C59 C60 C61 161.1(13) . . . . ?
C58 C59 C60 C64 -19.2(18) . . . . ?
C46 C45 C44 C43 175.3(12) . . . . ?
C46 C47 C48 N14 1.4(19) . . . . ?
C46 C50 C49 N14 -1(2) . . . . ?
C18 C14 C15 C16 1.4(15) . . . . ?
C18 C14 C13 S1 168.0(8) . . . . ?
C18 C14 C13 C12 -6.9(17) . . . . ?
C47 C46 C50 C49 2.5(19) . . . . ?
C63 N16 C62 C61 0.8(18) . . . . ?
C61 C60 C64 C63 1.2(16) . . . . ?
C54 C55 C51 C52 -0.4(18) . . . . ?
C62 N16 C63 C64 -2.6(17) . . . . ?
C62 C61 C60 C59 176.8(11) . . . . ?
C62 C61 C60 C64 -2.9(16) . . . . ?
C60 C59 C58 C57 -179.7(12) . . . . ?
C60 C61 C62 N16 1.9(19) . . . . ?
C38 N13 C39 C40 2.2(19) . . . . ?
C38 C37 C41 C42 178.9(12) . . . . ?
C38 C37 C41 C40 0.8(17) . . . . ?
C48 N14 C49 C50 -1(2) . . . . ?
C53 N15 C52 C51 0(2) . . . . ?
C37 C41 C40 C39 0.7(17) . . . . ?
C52 N15 C53 C54 -1.1(19) . . . . ?
C50 C46 C47 C48 -2.8(17) . . . . ?
C41 C42 C43 C44 179.1(12) . . . . ?
C39 N13 C38 C37 -0.5(19) . . . . ?
C51 C55 C54 C53 -0.4(16) . . . . ?
C49 N14 C48 C47 1(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 -0.519 0.000 0.500 198.3 93.2 ?
2 -0.614 0.500 0.000 198.3 93.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_a298K
_database_code_depnum_ccdc_archive 'CCDC 2088654'
loop_
_audit_author_name
_audit_author_address
'KaiTing Lian'
;School,of,Chemistry,Sun,YatSen,University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_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         
'C36 H20 Fe2 N12 Pt2 S2, 2(C14 H10 N2 S), 0.5(H2 O)'
_chemical_formula_sum            'C64 H41 Fe2 N16 O0.50 Pt2 S4'
_chemical_formula_weight         1672.25
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4493(3)
_cell_length_b                   29.2894(10)
_cell_length_c                   30.2310(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.5640(10)
_cell_angle_gamma                90
_cell_volume                     6575.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    4.855
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.8601.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57550
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_temperature      298.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12284
_reflns_number_total             15070
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         15070
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+20.4131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C7(H7), C34(H34), C26(H26), C24(H24), C16(H16), C17(H17),
 C35(H35), C5(H5), C36(H36), C23(H23), C33(H33), C15(H15), C8(H8), C44(H44),
 C57(H57), C11(H11), C43(H43), C58(H58), C18(H18), C12(H12), C47(H47), C63(H63),
  C61(H61), C54(H54), C29(H29), C62(H62), C38(H38), C48(H48), C64(H64),
 C30(H30), C53(H53), C37(H37), C52(H52), C50(H50), C39(H39), C51(H51), C49(H49),
  C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.50203(2) 0.50294(2) 0.23616(2) 0.01820(4) Uani 1 1 d . . . . .
Pt2 Pt 0.51188(2) 0.75267(2) 0.26923(2) 0.01885(4) Uani 1 1 d . . . . .
Fe2 Fe 1.00639(7) 0.87807(2) 0.26847(2) 0.01639(11) Uani 1 1 d . . . . .
Fe1 Fe 0.01278(7) 0.62692(2) 0.26624(2) 0.01689(11) Uani 1 1 d . . . . .
S1 S 0.0510(2) 0.62107(4) 0.51789(4) 0.0455(3) Uani 1 1 d . . . . .
S4 S 0.4463(2) 0.23363(5) 0.10934(5) 0.0568(4) Uani 1 1 d . . . . .
S2 S 0.0021(2) 0.64179(5) 0.01724(4) 0.0552(4) Uani 1 1 d . . . . .
S3 S 0.5676(3) 0.77773(6) 0.08968(6) 0.0727(5) Uani 1 1 d . . . . .
N5 N 0.0411(5) 0.61249(11) 0.33829(11) 0.0243(7) Uani 1 1 d . . . . .
N4 N -0.1921(5) 0.67684(11) 0.27574(12) 0.0275(8) Uani 1 1 d . . . . .
N3 N 0.2148(5) 0.67871(11) 0.27789(13) 0.0294(8) Uani 1 1 d . . . . .
N11 N -0.0047(5) 0.64668(11) 0.19496(12) 0.0306(8) Uani 1 1 d . . . . .
N10 N 0.8123(5) 0.57478(11) 0.25280(13) 0.0290(8) Uani 1 1 d . . . . .
N7 N 0.2170(5) 0.57754(11) 0.25531(12) 0.0287(8) Uani 1 1 d . . . . .
N6 N 0.0167(5) 0.60738(12) 0.69593(11) 0.0288(8) Uani 1 1 d . . . . .
N8 N 0.1949(5) 0.42984(11) 0.22684(13) 0.0305(8) Uani 1 1 d . . . . .
N12 N 0.0073(5) 0.64196(12) -0.16085(11) 0.0291(8) Uani 1 1 d . . . . .
C3 C 0.3244(5) 0.70545(12) 0.27627(14) 0.0235(8) Uani 1 1 d . . . . .
N2 N 0.2094(5) 0.82702(11) 0.26212(12) 0.0285(8) Uani 1 1 d . . . . .
C21 C 0.6822(5) 0.45533(13) 0.22356(14) 0.0235(8) Uani 1 1 d . . . . .
N9 N 0.7872(5) 0.42823(11) 0.21805(12) 0.0284(8) Uani 1 1 d . . . . .
C20 C 0.3063(5) 0.45665(12) 0.22932(14) 0.0242(8) Uani 1 1 d . . . . .
C1 C 0.6963(5) 0.80020(13) 0.25978(14) 0.0240(8) Uani 1 1 d . . . . .
C4 C -0.2988(5) 0.70472(13) 0.27386(14) 0.0232(8) Uani 1 1 d . . . . .
C19 C 0.3209(5) 0.55047(12) 0.24856(14) 0.0231(8) Uani 1 1 d . . . . .
N1 N 0.8013(5) 0.82751(11) 0.25507(13) 0.0298(8) Uani 1 1 d . . . . .
C2 C 0.3204(5) 0.80022(12) 0.26454(14) 0.0233(8) Uani 1 1 d . . . . .
C22 C 0.7001(5) 0.54858(13) 0.24583(14) 0.0232(8) Uani 1 1 d . . . . .
C25 C -0.0031(8) 0.61446(16) 0.16331(17) 0.0446(13) Uani 1 1 d . . . . .
H25 H -0.000284 0.583924 0.171785 0.054 Uiso 1 1 calc R . . . .
C6 C 0.0170(7) 0.64483(14) 0.36881(15) 0.0339(10) Uani 1 1 d . . . . .
H6 H -0.014227 0.674066 0.358972 0.041 Uiso 1 1 calc R . . . .
C7 C 0.0870(6) 0.57116(14) 0.35424(14) 0.0325(10) Uani 1 1 d . . . . .
H7 H 0.103669 0.548006 0.333913 0.039 Uiso 1 1 calc R . . . .
C34 C 0.0099(6) 0.68591(14) -0.14792(15) 0.0324(10) Uani 1 1 d . . . . .
H34 H 0.015607 0.708273 -0.169596 0.039 Uiso 1 1 calc R . . . .
C26 C -0.0056(9) 0.62501(17) 0.11832(18) 0.0523(15) Uani 1 1 d . . . . .
H26 H -0.003000 0.601648 0.097552 0.063 Uiso 1 1 calc R . . . .
C24 C -0.0125(7) 0.68989(15) 0.18136(15) 0.0373(11) Uani 1 1 d . . . . .
H24 H -0.016092 0.712640 0.202727 0.045 Uiso 1 1 calc R . . . .
C16 C 0.0013(7) 0.64082(16) 0.66609(15) 0.0394(11) Uani 1 1 d . . . . .
H16 H -0.029501 0.669802 0.675508 0.047 Uiso 1 1 calc R . . . .
C9 C 0.0836(6) 0.59400(15) 0.43017(14) 0.0308(9) Uani 1 1 d . . . . .
C32 C -0.0039(7) 0.66744(16) -0.07123(15) 0.0363(11) Uani 1 1 d . . . . .
C27 C -0.0119(7) 0.66997(16) 0.10434(15) 0.0379(11) Uani 1 1 d . . . . .
C17 C 0.0591(7) 0.56613(15) 0.68133(15) 0.0361(11) Uani 1 1 d . . . . .
H17 H 0.068225 0.542186 0.701588 0.043 Uiso 1 1 calc R . . . .
C35 C 0.0015(8) 0.61094(16) -0.12838(16) 0.0430(12) Uani 1 1 d . . . . .
H35 H 0.000541 0.580191 -0.136065 0.052 Uiso 1 1 calc R . . . .
C45 C 0.4802(9) 0.7399(2) 0.1250(2) 0.0635(16) Uani 1 1 d . . . . .
C5 C 0.0361(7) 0.63702(16) 0.41373(15) 0.0393(11) Uani 1 1 d . . . . .
H5 H 0.017183 0.660711 0.433308 0.047 Uiso 1 1 calc R . . . .
C36 C -0.0030(8) 0.62215(17) -0.08444(17) 0.0486(14) Uani 1 1 d . . . . .
H36 H -0.005421 0.599134 -0.063310 0.058 Uiso 1 1 calc R . . . .
N16 N 0.3897(8) 0.05056(18) 0.1094(2) 0.0685(15) Uani 1 1 d . . . . .
C23 C -0.0156(7) 0.70294(16) 0.13756(15) 0.0409(12) Uani 1 1 d . . . . .
H23 H -0.020133 0.733745 0.130113 0.049 Uiso 1 1 calc R . . . .
C33 C 0.0047(7) 0.69971(15) -0.10476(15) 0.0368(11) Uani 1 1 d . . . . .
H33 H 0.006938 0.730660 -0.097858 0.044 Uiso 1 1 calc R . . . .
C14 C 0.0748(6) 0.59187(15) 0.60647(14) 0.0312(9) Uani 1 1 d . . . . .
C15 C 0.0288(8) 0.63467(17) 0.62185(16) 0.0437(12) Uani 1 1 d . . . . .
H15 H 0.016410 0.659208 0.602316 0.052 Uiso 1 1 calc R . . . .
C59 C 0.4962(7) 0.18951(18) 0.07536(19) 0.0471(13) Uani 1 1 d . . . . .
C31 C -0.0114(7) 0.68126(17) -0.02502(15) 0.0425(12) Uani 1 1 d . . . . .
C56 C 0.5121(8) 0.27412(19) 0.07293(19) 0.0513(14) Uani 1 1 d . . . . .
C8 C 0.1111(7) 0.56058(15) 0.39847(15) 0.0364(11) Uani 1 1 d . . . . .
H8 H 0.145612 0.531250 0.407343 0.044 Uiso 1 1 calc R . . . .
C28 C -0.0142(7) 0.68252(17) 0.05772(16) 0.0415(12) Uani 1 1 d . . . . .
C42 C 0.5145(8) 0.8239(2) 0.1199(2) 0.0591(15) Uani 1 1 d . . . . .
N13 N 0.6471(8) 0.96115(18) 0.0835(2) 0.0763(17) Uani 1 1 d . . . . .
C44 C 0.4112(10) 0.7638(2) 0.1582(2) 0.0704(18) Uani 1 1 d . . . . .
H44 H 0.354454 0.749504 0.180764 0.085 Uiso 1 1 calc R . . . .
N15 N 0.4821(9) 0.41610(18) 0.1037(2) 0.0817(18) Uani 1 1 d . . . . .
C55 C 0.5014(7) 0.32344(17) 0.08369(18) 0.0459(12) Uani 1 1 d . . . . .
C13 C 0.1030(7) 0.58243(15) 0.56011(15) 0.0348(10) Uani 1 1 d . . . . .
C57 C 0.5728(10) 0.2539(2) 0.0369(2) 0.0657(18) Uani 1 1 d . . . . .
H57 H 0.615747 0.270001 0.013409 0.079 Uiso 1 1 calc R . . . .
C10 C 0.1064(7) 0.58309(15) 0.47748(15) 0.0344(10) Uani 1 1 d . . . . .
C11 C 0.1670(8) 0.54352(18) 0.49661(16) 0.0523(15) Uani 1 1 d . . . . .
H11 H 0.206261 0.518947 0.480442 0.063 Uiso 1 1 calc R . . . .
C43 C 0.4305(10) 0.8103(2) 0.1564(2) 0.0700(18) Uani 1 1 d . . . . .
H43 H 0.391080 0.830316 0.177472 0.084 Uiso 1 1 calc R . . . .
C58 C 0.5643(10) 0.2059(2) 0.0386(2) 0.0679(19) Uani 1 1 d . . . . .
H58 H 0.602355 0.187207 0.016297 0.081 Uiso 1 1 calc R . . . .
C46 C 0.4869(8) 0.6895(2) 0.1192(2) 0.0574(15) Uani 1 1 d . . . . .
C18 C 0.0899(7) 0.55703(16) 0.63805(15) 0.0395(11) Uani 1 1 d . . . . .
H18 H 0.120865 0.527663 0.629772 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1653(8) 0.54299(18) 0.54295(16) 0.0493(14) Uani 1 1 d . . . . .
H12 H 0.203151 0.518077 0.560343 0.059 Uiso 1 1 calc R . . . .
C47 C 0.4764(10) 0.6611(2) 0.1554(2) 0.0727(19) Uani 1 1 d . . . . .
H47 H 0.466352 0.673420 0.183420 0.087 Uiso 1 1 calc R . . . .
C63 C 0.4210(9) 0.0631(2) 0.0692(2) 0.0675(18) Uani 1 1 d . . . . .
H63 H 0.418570 0.040514 0.047495 0.081 Uiso 1 1 calc R . . . .
N14 N 0.4945(10) 0.5947(2) 0.1108(3) 0.093(2) Uani 1 1 d . . . . .
C61 C 0.4415(9) 0.1286(2) 0.1308(2) 0.0577(15) Uani 1 1 d . . . . .
H61 H 0.450732 0.150006 0.153574 0.069 Uiso 1 1 calc R . . . .
C54 C 0.4796(8) 0.3391(2) 0.1256(2) 0.0572(15) Uani 1 1 d . . . . .
H54 H 0.469896 0.318405 0.148658 0.069 Uiso 1 1 calc R . . . .
C29 C -0.0306(11) 0.7244(2) 0.03875(18) 0.074(2) Uani 1 1 d . . . . .
H29 H -0.040992 0.751083 0.054962 0.088 Uiso 1 1 calc R . . . .
C62 C 0.4036(9) 0.0832(2) 0.1398(2) 0.0649(17) Uani 1 1 d . . . . .
H62 H 0.387019 0.075263 0.169020 0.078 Uiso 1 1 calc R . . . .
C60 C 0.4650(7) 0.14141(18) 0.08824(19) 0.0455(12) Uani 1 1 d . . . . .
C38 C 0.5973(10) 0.9510(2) 0.1247(3) 0.078(2) Uani 1 1 d . . . . .
H38 H 0.590810 0.974775 0.144884 0.093 Uiso 1 1 calc R . . . .
C48 C 0.4807(11) 0.6153(3) 0.1498(3) 0.087(2) Uani 1 1 d . . . . .
H48 H 0.473725 0.597001 0.174707 0.104 Uiso 1 1 calc R . . . .
C64 C 0.4573(9) 0.1071(2) 0.0565(2) 0.0584(15) Uani 1 1 d . . . . .
H64 H 0.476338 0.113722 0.027156 0.070 Uiso 1 1 calc R . . . .
C30 C -0.0303(11) 0.7236(2) -0.00774(18) 0.072(2) Uani 1 1 d . . . . .
H30 H -0.042081 0.749815 -0.025112 0.087 Uiso 1 1 calc R . . . .
C53 C 0.4721(9) 0.3850(2) 0.1339(2) 0.0677(18) Uani 1 1 d . . . . .
H53 H 0.459067 0.394359 0.162870 0.081 Uiso 1 1 calc R . . . .
C37 C 0.5550(9) 0.9069(2) 0.1384(3) 0.0729(19) Uani 1 1 d . . . . .
H37 H 0.526159 0.901505 0.167296 0.087 Uiso 1 1 calc R . . . .
C52 C 0.5014(13) 0.4012(2) 0.0636(3) 0.096(3) Uani 1 1 d . . . . .
H52 H 0.509790 0.422947 0.041409 0.115 Uiso 1 1 calc R . . . .
C50 C 0.5038(12) 0.6690(2) 0.0795(3) 0.084(2) Uani 1 1 d . . . . .
H50 H 0.512957 0.686522 0.054126 0.101 Uiso 1 1 calc R . . . .
C41 C 0.5571(8) 0.87109(19) 0.1079(2) 0.0545(15) Uani 1 1 d . . . . .
C39 C 0.6482(10) 0.9268(2) 0.0560(3) 0.0739(19) Uani 1 1 d . . . . .
H39 H 0.680446 0.932931 0.027500 0.089 Uiso 1 1 calc R . . . .
C51 C 0.5102(11) 0.3559(2) 0.0516(2) 0.079(2) Uani 1 1 d . . . . .
H51 H 0.521899 0.347705 0.022263 0.095 Uiso 1 1 calc R . . . .
C49 C 0.5073(14) 0.6223(3) 0.0769(3) 0.103(3) Uani 1 1 d . . . . .
H49 H 0.519593 0.609277 0.049277 0.124 Uiso 1 1 calc R . . . .
C40 C 0.6050(10) 0.8817(2) 0.0656(2) 0.0677(18) Uani 1 1 d . . . . .
H40 H 0.608255 0.859056 0.044102 0.081 Uiso 1 1 calc R . . . .
O1 O 0.300(2) 0.5055(4) 0.1102(5) 0.154(6) Uani 0.5 1 d . U P . .
H1A H 0.367101 0.481407 0.112057 0.185 Uiso 0.5 1 d R . P . .
H1B H 0.369761 0.529076 0.113737 0.185 Uiso 0.5 1 d R . 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 C21 1.993(4) . ?
Pt1 C20 1.989(4) . ?
Pt1 C19 1.995(4) . ?
Pt1 C22 1.995(4) . ?
Pt2 C3 1.989(4) . ?
Pt2 C1 1.992(4) . ?
Pt2 C4 1.987(4) 1_655 ?
Pt2 C2 1.991(4) . ?
Fe2 N6 2.241(3) 4_675 ?
Fe2 N8 2.145(3) 2_655 ?
Fe2 N12 2.216(3) 4_676 ?
Fe2 N2 2.146(3) 1_655 ?
Fe2 N9 2.142(3) 2_755 ?
Fe2 N1 2.143(3) . ?
Fe1 N5 2.212(3) . ?
Fe1 N4 2.149(3) . ?
Fe1 N3 2.146(3) . ?
Fe1 N11 2.225(4) . ?
Fe1 N10 2.152(3) 1_455 ?
Fe1 N7 2.143(3) . ?
S1 C13 1.727(5) . ?
S1 C10 1.726(4) . ?
S4 C59 1.710(5) . ?
S4 C56 1.716(6) . ?
S2 C31 1.720(5) . ?
S2 C28 1.720(5) . ?
S3 C45 1.705(7) . ?
S3 C42 1.698(7) . ?
N5 C6 1.344(5) . ?
N5 C7 1.337(5) . ?
N4 C4 1.138(5) . ?
N3 C3 1.135(5) . ?
N11 C25 1.345(6) . ?
N11 C24 1.330(5) . ?
N10 C22 1.142(5) . ?
N7 C19 1.138(5) . ?
N6 C16 1.330(6) . ?
N6 C17 1.333(5) . ?
N8 C20 1.141(5) . ?
N12 C34 1.345(5) . ?
N12 C35 1.341(6) . ?
N2 C2 1.138(5) . ?
C21 N9 1.136(5) . ?
C1 N1 1.136(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.373(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.370(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(7) . ?
C9 C5 1.390(6) . ?
C9 C8 1.396(6) . ?
C9 C10 1.462(6) . ?
C32 C36 1.385(7) . ?
C32 C33 1.391(6) . ?
C32 C31 1.460(6) . ?
C27 C23 1.395(6) . ?
C27 C28 1.455(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(7) . ?
C45 C44 1.357(9) . ?
C45 C46 1.487(8) . ?
C5 H5 0.9300 . ?
C36 H36 0.9300 . ?
N16 C63 1.309(8) . ?
N16 C62 1.325(8) . ?
C23 H23 0.9300 . ?
C33 H33 0.9300 . ?
C14 C15 1.390(6) . ?
C14 C13 1.460(6) . ?
C14 C18 1.396(6) . ?
C15 H15 0.9300 . ?
C59 C58 1.347(8) . ?
C59 C60 1.485(7) . ?
C31 C30 1.358(7) . ?
C56 C55 1.484(7) . ?
C56 C57 1.349(8) . ?
C8 H8 0.9300 . ?
C28 C29 1.355(7) . ?
C42 C43 1.369(9) . ?
C42 C41 1.469(8) . ?
N13 C38 1.358(9) . ?
N13 C39 1.307(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.373(9) . ?
N15 C53 1.298(9) . ?
N15 C52 1.305(10) . ?
C55 C54 1.370(8) . ?
C55 C51 1.364(8) . ?
C13 C12 1.363(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.409(8) . ?
C10 C11 1.357(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(7) . ?
C43 H43 0.9300 . ?
C58 H58 0.9300 . ?
C46 C47 1.382(8) . ?
C46 C50 1.356(9) . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.352(10) . ?
C63 H63 0.9300 . ?
C63 C64 1.379(8) . ?
N14 C48 1.336(10) . ?
N14 C49 1.314(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.390(8) . ?
C61 C60 1.365(8) . ?
C54 H54 0.9300 . ?
C54 C53 1.368(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.406(8) . ?
C62 H62 0.9300 . ?
C60 C64 1.387(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.401(9) . ?
C48 H48 0.9300 . ?
C64 H64 0.9300 . ?
C30 H30 0.9300 . ?
C53 H53 0.9300 . ?
C37 H37 0.9300 . ?
C37 C41 1.397(9) . ?
C52 H52 0.9300 . ?
C52 C51 1.379(9) . ?
C50 H50 0.9300 . ?
C50 C49 1.369(10) . ?
C41 C40 1.388(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.397(9) . ?
C51 H51 0.9300 . ?
C49 H49 0.9300 . ?
C40 H40 0.9300 . ?
O1 H1A 0.8640 . ?
O1 H1B 0.8640 . ?

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
C21 Pt1 C19 179.73(18) . . ?
C21 Pt1 C22 89.74(15) . . ?
C20 Pt1 C21 90.14(15) . . ?
C20 Pt1 C19 89.66(15) . . ?
C20 Pt1 C22 177.48(17) . . ?
C22 Pt1 C19 90.48(15) . . ?
C3 Pt2 C1 177.84(17) . . ?
C3 Pt2 C2 89.36(15) . . ?
C4 Pt2 C3 90.09(15) 1_655 . ?
C4 Pt2 C1 90.59(15) 1_655 . ?
C4 Pt2 C2 179.45(16) 1_655 . ?
C2 Pt2 C1 89.95(15) . . ?
N8 Fe2 N6 90.51(14) 2_655 4_675 ?
N8 Fe2 N12 94.11(14) 2_655 4_676 ?
N8 Fe2 N2 178.50(14) 2_655 1_655 ?
N12 Fe2 N6 175.13(13) 4_676 4_675 ?
N2 Fe2 N6 88.04(13) 1_655 4_675 ?
N2 Fe2 N12 87.34(14) 1_655 4_676 ?
N9 Fe2 N6 88.62(14) 2_755 4_675 ?
N9 Fe2 N8 89.85(14) 2_755 2_655 ?
N9 Fe2 N12 92.92(14) 2_755 4_676 ?
N9 Fe2 N2 89.70(14) 2_755 1_655 ?
N9 Fe2 N1 179.59(15) 2_755 . ?
N1 Fe2 N6 91.48(14) . 4_675 ?
N1 Fe2 N8 90.54(14) . 2_655 ?
N1 Fe2 N12 86.94(14) . 4_676 ?
N1 Fe2 N2 89.91(14) . 1_655 ?
N5 Fe1 N11 175.45(13) . . ?
N4 Fe1 N5 90.66(13) . . ?
N4 Fe1 N11 87.99(14) . . ?
N4 Fe1 N10 91.06(14) . 1_455 ?
N3 Fe1 N5 87.88(13) . . ?
N3 Fe1 N4 89.61(13) . . ?
N3 Fe1 N11 87.77(14) . . ?
N3 Fe1 N10 178.48(15) . 1_455 ?
N10 Fe1 N5 93.48(14) 1_455 . ?
N10 Fe1 N11 90.89(14) 1_455 . ?
N7 Fe1 N5 90.56(13) . . ?
N7 Fe1 N4 178.77(14) . . ?
N7 Fe1 N3 90.30(14) . . ?
N7 Fe1 N11 90.78(14) . . ?
N7 Fe1 N10 88.99(14) . 1_455 ?
C10 S1 C13 92.8(2) . . ?
C59 S4 C56 92.9(3) . . ?
C31 S2 C28 93.4(2) . . ?
C42 S3 C45 93.7(3) . . ?
C6 N5 Fe1 122.3(3) . . ?
C7 N5 Fe1 122.0(3) . . ?
C7 N5 C6 115.8(4) . . ?
C4 N4 Fe1 169.2(4) . . ?
C3 N3 Fe1 168.0(4) . . ?
C25 N11 Fe1 120.2(3) . . ?
C24 N11 Fe1 123.0(3) . . ?
C24 N11 C25 116.8(4) . . ?
C22 N10 Fe1 176.9(3) . 1_655 ?
C19 N7 Fe1 177.5(4) . . ?
C16 N6 Fe2 121.0(3) . 4_476 ?
C16 N6 C17 116.9(4) . . ?
C17 N6 Fe2 121.6(3) . 4_476 ?
C20 N8 Fe2 172.3(4) . 2_645 ?
C34 N12 Fe2 122.2(3) . 4_475 ?
C35 N12 Fe2 121.9(3) . 4_475 ?
C35 N12 C34 115.9(4) . . ?
N3 C3 Pt2 176.3(4) . . ?
C2 N2 Fe2 171.2(4) . 1_455 ?
N9 C21 Pt1 177.4(4) . . ?
C21 N9 Fe2 160.6(4) . 2_745 ?
N8 C20 Pt1 177.8(4) . . ?
N1 C1 Pt2 178.9(4) . . ?
N4 C4 Pt2 178.6(4) . 1_455 ?
N7 C19 Pt1 179.5(4) . . ?
C1 N1 Fe2 162.0(4) . . ?
N2 C2 Pt2 179.1(4) . . ?
N10 C22 Pt1 177.7(4) . . ?
N11 C25 H25 118.7 . . ?
N11 C25 C26 122.6(4) . . ?
C26 C25 H25 118.7 . . ?
N5 C6 H6 118.2 . . ?
N5 C6 C5 123.5(4) . . ?
C5 C6 H6 118.2 . . ?
N5 C7 H7 117.8 . . ?
N5 C7 C8 124.5(4) . . ?
C8 C7 H7 117.8 . . ?
N12 C34 H34 118.0 . . ?
N12 C34 C33 124.0(4) . . ?
C33 C34 H34 118.0 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.8 . . ?
N11 C24 H24 118.0 . . ?
N11 C24 C23 123.9(4) . . ?
C23 C24 H24 118.0 . . ?
N6 C16 H16 118.3 . . ?
N6 C16 C15 123.3(4) . . ?
C15 C16 H16 118.3 . . ?
C5 C9 C8 115.9(4) . . ?
C5 C9 C10 123.7(4) . . ?
C8 C9 C10 120.4(4) . . ?
C36 C32 C33 116.0(4) . . ?
C36 C32 C31 122.9(4) . . ?
C33 C32 C31 121.1(4) . . ?
C26 C27 C23 116.2(4) . . ?
C26 C27 C28 122.3(4) . . ?
C23 C27 C28 121.5(4) . . ?
N6 C17 H17 118.2 . . ?
N6 C17 C18 123.6(4) . . ?
C18 C17 H17 118.2 . . ?
N12 C35 H35 118.3 . . ?
N12 C35 C36 123.5(4) . . ?
C36 C35 H35 118.3 . . ?
C44 C45 S3 108.3(5) . . ?
C44 C45 C46 128.2(6) . . ?
C46 C45 S3 123.5(5) . . ?
C6 C5 C9 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C9 C5 H5 119.7 . . ?
C32 C36 H36 119.7 . . ?
C35 C36 C32 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C63 N16 C62 115.7(6) . . ?
C24 C23 C27 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C27 C23 H23 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C15 C14 C13 123.4(4) . . ?
C15 C14 C18 116.0(4) . . ?
C18 C14 C13 120.6(4) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C58 C59 S4 109.9(4) . . ?
C58 C59 C60 129.2(5) . . ?
C60 C59 S4 120.9(4) . . ?
C32 C31 S2 121.3(4) . . ?
C30 C31 S2 109.3(4) . . ?
C30 C31 C32 129.4(5) . . ?
C55 C56 S4 120.6(4) . . ?
C57 C56 S4 110.2(4) . . ?
C57 C56 C55 129.2(6) . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C27 C28 S2 121.2(4) . . ?
C29 C28 S2 109.6(4) . . ?
C29 C28 C27 129.2(5) . . ?
C43 C42 S3 110.0(5) . . ?
C43 C42 C41 126.5(6) . . ?
C41 C42 S3 123.5(5) . . ?
C39 N13 C38 115.5(6) . . ?
C45 C44 H44 122.1 . . ?
C45 C44 C43 115.8(7) . . ?
C43 C44 H44 122.1 . . ?
C53 N15 C52 115.9(6) . . ?
C54 C55 C56 122.7(5) . . ?
C51 C55 C56 121.1(5) . . ?
C51 C55 C54 116.1(5) . . ?
C14 C13 S1 123.0(3) . . ?
C12 C13 S1 109.7(3) . . ?
C12 C13 C14 127.3(4) . . ?
C56 C57 H57 123.5 . . ?
C56 C57 C58 113.0(6) . . ?
C58 C57 H57 123.5 . . ?
C9 C10 S1 122.4(3) . . ?
C11 C10 S1 109.8(3) . . ?
C11 C10 C9 127.8(4) . . ?
C10 C11 H11 123.0 . . ?
C10 C11 C12 114.0(4) . . ?
C12 C11 H11 123.0 . . ?
C42 C43 C44 112.2(7) . . ?
C42 C43 H43 123.9 . . ?
C44 C43 H43 123.9 . . ?
C59 C58 C57 114.0(5) . . ?
C59 C58 H58 123.0 . . ?
C57 C58 H58 123.0 . . ?
C47 C46 C45 119.9(6) . . ?
C50 C46 C45 123.5(6) . . ?
C50 C46 C47 116.7(6) . . ?
C17 C18 C14 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C14 C18 H18 120.0 . . ?
C13 C12 C11 113.7(4) . . ?
C13 C12 H12 123.2 . . ?
C11 C12 H12 123.2 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
N16 C63 H63 117.5 . . ?
N16 C63 C64 125.0(6) . . ?
C64 C63 H63 117.5 . . ?
C49 N14 C48 115.1(7) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.4(6) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.5(6) . . ?
C53 C54 H54 119.8 . . ?
C28 C29 H29 123.1 . . ?
C28 C29 C30 113.7(5) . . ?
C30 C29 H29 123.1 . . ?
N16 C62 C61 124.0(6) . . ?
N16 C62 H62 118.0 . . ?
C61 C62 H62 118.0 . . ?
C61 C60 C59 122.9(5) . . ?
C61 C60 C64 116.8(5) . . ?
C64 C60 C59 120.3(5) . . ?
N13 C38 H38 118.1 . . ?
N13 C38 C37 123.8(7) . . ?
C37 C38 H38 118.1 . . ?
C47 C48 H48 117.9 . . ?
N14 C48 C47 124.2(7) . . ?
N14 C48 H48 117.9 . . ?
C63 C64 C60 118.9(6) . . ?
C63 C64 H64 120.5 . . ?
C60 C64 H64 120.5 . . ?
C31 C30 C29 114.0(5) . . ?
C31 C30 H30 123.0 . . ?
C29 C30 H30 123.0 . . ?
N15 C53 C54 123.7(7) . . ?
N15 C53 H53 118.1 . . ?
C54 C53 H53 118.1 . . ?
C38 C37 H37 120.6 . . ?
C41 C37 C38 118.8(7) . . ?
C41 C37 H37 120.6 . . ?
N15 C52 H52 117.4 . . ?
N15 C52 C51 125.2(7) . . ?
C51 C52 H52 117.4 . . ?
C46 C50 H50 120.1 . . ?
C46 C50 C49 119.7(7) . . ?
C49 C50 H50 120.1 . . ?
C37 C41 C42 121.8(6) . . ?
C40 C41 C42 121.0(6) . . ?
C40 C41 C37 117.2(6) . . ?
N13 C39 H39 117.2 . . ?
N13 C39 C40 125.6(7) . . ?
C40 C39 H39 117.2 . . ?
C55 C51 C52 118.6(7) . . ?
C55 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
N14 C49 C50 124.6(9) . . ?
N14 C49 H49 117.7 . . ?
C50 C49 H49 117.7 . . ?
C41 C40 C39 118.9(7) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
H1A O1 H1B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C16 C15 171.7(4) 4_476 . . . ?
Fe2 N6 C17 C18 -171.2(4) 4_476 . . . ?
Fe2 N12 C34 C33 177.8(4) 4_475 . . . ?
Fe2 N12 C35 C36 -178.2(5) 4_475 . . . ?
Fe1 N5 C6 C5 -179.1(4) . . . . ?
Fe1 N5 C7 C8 178.2(4) . . . . ?
Fe1 N11 C25 C26 -177.1(5) . . . . ?
Fe1 N11 C24 C23 177.1(4) . . . . ?
S1 C13 C12 C11 -1.4(7) . . . . ?
S1 C10 C11 C12 1.5(7) . . . . ?
S4 C59 C58 C57 -1.5(8) . . . . ?
S4 C59 C60 C61 -17.5(8) . . . . ?
S4 C59 C60 C64 162.0(5) . . . . ?
S4 C56 C55 C54 15.2(8) . . . . ?
S4 C56 C55 C51 -163.8(6) . . . . ?
S4 C56 C57 C58 0.6(8) . . . . ?
S2 C31 C30 C29 1.1(8) . . . . ?
S2 C28 C29 C30 0.1(9) . . . . ?
S3 C45 C44 C43 -1.5(8) . . . . ?
S3 C45 C46 C47 156.2(6) . . . . ?
S3 C45 C46 C50 -23.5(10) . . . . ?
S3 C42 C43 C44 -0.5(8) . . . . ?
S3 C42 C41 C37 -163.1(5) . . . . ?
S3 C42 C41 C40 15.5(9) . . . . ?
N5 C6 C5 C9 0.3(8) . . . . ?
N5 C7 C8 C9 1.4(8) . . . . ?
N11 C25 C26 C27 -0.7(9) . . . . ?
N11 C24 C23 C27 0.5(8) . . . . ?
N6 C16 C15 C14 0.1(9) . . . . ?
N6 C17 C18 C14 -1.0(8) . . . . ?
N12 C34 C33 C32 0.0(8) . . . . ?
N12 C35 C36 C32 0.8(9) . . . . ?
C25 N11 C24 C23 -1.2(8) . . . . ?
C25 C26 C27 C23 0.0(9) . . . . ?
C25 C26 C27 C28 179.8(5) . . . . ?
C6 N5 C7 C8 -0.5(7) . . . . ?
C7 N5 C6 C5 -0.4(7) . . . . ?
C34 N12 C35 C36 0.5(8) . . . . ?
C26 C27 C23 C24 0.1(8) . . . . ?
C26 C27 C28 S2 -3.2(8) . . . . ?
C26 C27 C28 C29 175.8(7) . . . . ?
C24 N11 C25 C26 1.3(8) . . . . ?
C16 N6 C17 C18 1.2(7) . . . . ?
C9 C10 C11 C12 -177.1(5) . . . . ?
C32 C31 C30 C29 -179.5(6) . . . . ?
C27 C28 C29 C30 -179.0(6) . . . . ?
C17 N6 C16 C15 -0.7(8) . . . . ?
C35 N12 C34 C33 -0.9(7) . . . . ?
C45 S3 C42 C43 -0.3(5) . . . . ?
C45 S3 C42 C41 179.0(6) . . . . ?
C45 C44 C43 C42 1.3(10) . . . . ?
C45 C46 C47 C48 179.4(7) . . . . ?
C45 C46 C50 C49 -179.4(8) . . . . ?
C5 C9 C8 C7 -1.4(7) . . . . ?
C5 C9 C10 S1 7.7(7) . . . . ?
C5 C9 C10 C11 -173.8(6) . . . . ?
C36 C32 C33 C34 1.3(8) . . . . ?
C36 C32 C31 S2 6.3(8) . . . . ?
C36 C32 C31 C30 -173.0(7) . . . . ?
N16 C63 C64 C60 1.1(11) . . . . ?
C23 C27 C28 S2 176.6(4) . . . . ?
C23 C27 C28 C29 -4.4(10) . . . . ?
C33 C32 C36 C35 -1.6(8) . . . . ?
C33 C32 C31 S2 -173.0(4) . . . . ?
C33 C32 C31 C30 7.7(10) . . . . ?
C14 C13 C12 C11 176.3(5) . . . . ?
C15 C14 C13 S1 -9.6(7) . . . . ?
C15 C14 C13 C12 172.9(6) . . . . ?
C15 C14 C18 C17 0.3(7) . . . . ?
C59 S4 C56 C55 -180.0(5) . . . . ?
C59 S4 C56 C57 -1.2(5) . . . . ?
C59 C60 C64 C63 -177.4(6) . . . . ?
C31 S2 C28 C27 179.6(5) . . . . ?
C31 S2 C28 C29 0.4(5) . . . . ?
C31 C32 C36 C35 179.1(5) . . . . ?
C31 C32 C33 C34 -179.4(5) . . . . ?
C56 S4 C59 C58 1.6(5) . . . . ?
C56 S4 C59 C60 -179.1(5) . . . . ?
C56 C55 C54 C53 179.4(6) . . . . ?
C56 C55 C51 C52 -179.3(7) . . . . ?
C56 C57 C58 C59 0.6(10) . . . . ?
C8 C9 C5 C6 0.6(7) . . . . ?
C8 C9 C10 S1 -172.9(4) . . . . ?
C8 C9 C10 C11 5.6(8) . . . . ?
C28 S2 C31 C32 179.7(5) . . . . ?
C28 S2 C31 C30 -0.9(5) . . . . ?
C28 C27 C23 C24 -179.7(5) . . . . ?
C28 C29 C30 C31 -0.8(10) . . . . ?
C42 S3 C45 C44 1.0(5) . . . . ?
C42 S3 C45 C46 -177.7(6) . . . . ?
C42 C41 C40 C39 -178.6(6) . . . . ?
N13 C38 C37 C41 -2.5(11) . . . . ?
N13 C39 C40 C41 -0.4(12) . . . . ?
C44 C45 C46 C47 -22.2(11) . . . . ?
C44 C45 C46 C50 158.1(8) . . . . ?
N15 C52 C51 C55 -1.2(14) . . . . ?
C55 C56 C57 C58 179.2(6) . . . . ?
C55 C54 C53 N15 1.0(11) . . . . ?
C13 S1 C10 C9 176.8(4) . . . . ?
C13 S1 C10 C11 -2.0(5) . . . . ?
C13 C14 C15 C16 178.9(5) . . . . ?
C13 C14 C18 C17 -178.5(5) . . . . ?
C57 C56 C55 C54 -163.3(7) . . . . ?
C57 C56 C55 C51 17.7(10) . . . . ?
C10 S1 C13 C14 -175.9(4) . . . . ?
C10 S1 C13 C12 1.9(4) . . . . ?
C10 C9 C5 C6 -180.0(5) . . . . ?
C10 C9 C8 C7 179.2(5) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
C43 C42 C41 C37 16.1(10) . . . . ?
C43 C42 C41 C40 -165.3(7) . . . . ?
C58 C59 C60 C61 161.8(7) . . . . ?
C58 C59 C60 C64 -18.7(10) . . . . ?
C46 C45 C44 C43 177.1(7) . . . . ?
C46 C47 C48 N14 -0.2(13) . . . . ?
C46 C50 C49 N14 0.3(16) . . . . ?
C18 C14 C15 C16 0.2(8) . . . . ?
C18 C14 C13 S1 169.1(4) . . . . ?
C18 C14 C13 C12 -8.4(8) . . . . ?
C47 C46 C50 C49 0.8(12) . . . . ?
C63 N16 C62 C61 2.5(10) . . . . ?
C61 C60 C64 C63 2.1(9) . . . . ?
C54 C55 C51 C52 1.6(11) . . . . ?
C62 N16 C63 C64 -3.4(11) . . . . ?
C62 C61 C60 C59 176.7(6) . . . . ?
C62 C61 C60 C64 -2.9(9) . . . . ?
C60 C59 C58 C57 179.2(6) . . . . ?
C60 C61 C62 N16 0.6(10) . . . . ?
C38 N13 C39 C40 -0.7(11) . . . . ?
C38 C37 C41 C42 179.9(6) . . . . ?
C38 C37 C41 C40 1.3(10) . . . . ?
C48 N14 C49 C50 -1.3(15) . . . . ?
C53 N15 C52 C51 0.5(14) . . . . ?
C37 C41 C40 C39 0.1(10) . . . . ?
C52 N15 C53 C54 -0.4(12) . . . . ?
C50 C46 C47 C48 -0.9(11) . . . . ?
C41 C42 C43 C44 -179.8(6) . . . . ?
C39 N13 C38 C37 2.2(11) . . . . ?
C51 C55 C54 C53 -1.5(10) . . . . ?
C49 N14 C48 C47 1.2(14) . . . . ?

_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 0.287 0.000 0.500 254.1 15.1 ?
2 -0.178 0.500 0.000 254.1 15.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_a150K
_database_code_depnum_ccdc_archive 'CCDC 2088655'
loop_
_audit_author_name
_audit_author_address
'KaiTing Lian'
;School,of,Chemistry,Sun,YatSen,University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H20 Fe2 N12 Pt2 S2, 2(C14 H10 N2 S), 0.604(H2 O)'
_chemical_formula_sum            'C64 H41 Fe2 N16 O0.50 Pt2 S4'
_chemical_formula_weight         1672.25
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.2691(3)
_cell_length_b                   28.9451(10)
_cell_length_c                   29.9141(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.9550(10)
_cell_angle_gamma                90
_cell_volume                     6270.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    5.090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8704.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            128886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12795
_reflns_number_total             14424
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.653
_refine_diff_density_min         -2.172
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         14424
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+90.0134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(1)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C7(H7), C34(H34), C26(H26), C24(H24), C16(H16), C17(H17),
 C35(H35), C5(H5), C36(H36), C23(H23), C33(H33), C15(H15), C8(H8), C44(H44),
 C57(H57), C11(H11), C43(H43), C58(H58), C18(H18), C12(H12), C47(H47), C63(H63),
  C61(H61), C54(H54), C29(H29), C62(H62), C38(H38), C48(H48), C64(H64),
 C30(H30), C53(H53), C37(H37), C52(H52), C50(H50), C39(H39), C51(H51), C49(H49),
  C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.50338(3) 0.50822(2) 0.23779(2) 0.00834(6) Uani 1 1 d . . . . .
Pt2 Pt 0.51439(3) 0.74894(2) 0.27046(2) 0.00878(6) Uani 1 1 d . . . . .
Fe2 Fe 1.00765(11) 0.87899(3) 0.26829(3) 0.00875(16) Uani 1 1 d . . . . .
Fe1 Fe 0.01518(11) 0.62781(3) 0.26612(3) 0.00873(16) Uani 1 1 d . . . . .
S1 S 0.0511(3) 0.62428(6) 0.51447(6) 0.0235(4) Uani 1 1 d . . . . .
S4 S 0.4379(3) 0.23327(7) 0.10881(7) 0.0321(4) Uani 1 1 d . . . . .
S2 S -0.0007(3) 0.63708(7) 0.02038(6) 0.0269(4) Uani 1 1 d . . . . .
S3 S 0.5717(4) 0.77762(8) 0.08913(8) 0.0432(5) Uani 1 1 d . . . . .
N5 N 0.0382(7) 0.61482(18) 0.33207(16) 0.0096(10) Uani 1 1 d . . . . .
N4 N -0.1766(7) 0.67327(17) 0.27331(17) 0.0106(10) Uani 1 1 d . . . . .
N3 N 0.2049(7) 0.67446(17) 0.27573(17) 0.0106(10) Uani 1 1 d . . . . .
N11 N -0.0027(7) 0.64308(18) 0.20087(18) 0.0141(11) Uani 1 1 d . . . . .
N10 N 0.8250(7) 0.58073(18) 0.25458(18) 0.0134(10) Uani 1 1 d . . . . .
N7 N 0.2056(7) 0.58267(17) 0.25679(17) 0.0101(10) Uani 1 1 d . . . . .
N6 N 0.0235(8) 0.60808(19) 0.69504(19) 0.0176(11) Uani 1 1 d . . . . .
N8 N 0.1960(7) 0.43210(18) 0.2289(2) 0.0169(11) Uani 1 1 d . . . . .
N12 N 0.0072(8) 0.6398(2) -0.16026(18) 0.0170(11) Uani 1 1 d . . . . .
C3 C 0.3212(8) 0.7012(2) 0.2764(2) 0.0120(12) Uani 1 1 d . . . . .
N2 N 0.2124(7) 0.82646(19) 0.26385(19) 0.0164(11) Uani 1 1 d . . . . .
C21 C 0.6835(8) 0.4595(2) 0.2243(2) 0.0113(12) Uani 1 1 d . . . . .
N9 N 0.7843(7) 0.43061(18) 0.21807(18) 0.0148(11) Uani 1 1 d . . . . .
C20 C 0.3055(8) 0.4609(2) 0.2312(2) 0.0128(12) Uani 1 1 d . . . . .
C1 C 0.6992(8) 0.7976(2) 0.2609(2) 0.0115(12) Uani 1 1 d . . . . .
C4 C -0.2891(8) 0.7005(2) 0.2734(2) 0.0127(12) Uani 1 1 d . . . . .
C19 C 0.3169(8) 0.5557(2) 0.25082(19) 0.0104(11) Uani 1 1 d . . . . .
N1 N 0.8006(7) 0.82691(18) 0.25523(19) 0.0156(11) Uani 1 1 d . . . . .
C2 C 0.3225(9) 0.7976(2) 0.2664(2) 0.0142(12) Uani 1 1 d . . . . .
C22 C 0.7086(8) 0.5545(2) 0.2475(2) 0.0108(11) Uani 1 1 d . . . . .
C25 C -0.0077(9) 0.6109(2) 0.1692(2) 0.0159(13) Uani 1 1 d . . . . .
H25 H -0.009318 0.579469 0.178233 0.019 Uiso 1 1 calc R U . . .
C6 C 0.0245(9) 0.6483(2) 0.3621(2) 0.0154(13) Uani 1 1 d . . . . .
H6 H 0.001253 0.678878 0.351640 0.018 Uiso 1 1 calc R U . . .
C7 C 0.0710(8) 0.5716(2) 0.3485(2) 0.0136(12) Uani 1 1 d . . . . .
H7 H 0.078337 0.547011 0.327658 0.016 Uiso 1 1 calc R U . . .
C34 C 0.0086(9) 0.6843(2) -0.1471(2) 0.0178(13) Uani 1 1 d . . . . .
H34 H 0.013918 0.707702 -0.169208 0.021 Uiso 1 1 calc R U . . .
C26 C -0.0107(10) 0.6205(2) 0.1233(2) 0.0209(14) Uani 1 1 d . . . . .
H26 H -0.009520 0.595870 0.102321 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0084(9) 0.6876(2) 0.1865(2) 0.0157(13) Uani 1 1 d . . . . .
H24 H -0.009213 0.711485 0.208256 0.019 Uiso 1 1 calc R U . . .
C16 C 0.0022(11) 0.6427(3) 0.6656(2) 0.0234(15) Uani 1 1 d . . . . .
H16 H -0.033315 0.672194 0.675768 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0777(9) 0.5959(2) 0.4252(2) 0.0164(13) Uani 1 1 d . . . . .
C32 C -0.0068(9) 0.6640(3) -0.0697(2) 0.0191(14) Uani 1 1 d . . . . .
C27 C -0.0154(9) 0.6663(2) 0.1084(2) 0.0194(14) Uani 1 1 d . . . . .
C17 C 0.0700(10) 0.5668(2) 0.6798(2) 0.0185(13) Uani 1 1 d . . . . .
H17 H 0.082172 0.541868 0.700463 0.022 Uiso 1 1 calc R U . . .
C35 C -0.0009(10) 0.6081(3) -0.1282(2) 0.0233(15) Uani 1 1 d . . . . .
H35 H -0.003609 0.576521 -0.136946 0.028 Uiso 1 1 calc R U . . .
C45 C 0.4840(12) 0.7406(3) 0.1243(3) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.0428(9) 0.6404(2) 0.4080(2) 0.0173(13) Uani 1 1 d . . . . .
H5 H 0.031641 0.665536 0.428033 0.021 Uiso 1 1 calc R U . . .
C36 C -0.0058(10) 0.6180(2) -0.0831(2) 0.0233(15) Uani 1 1 d . . . . .
H36 H -0.008310 0.593827 -0.061722 0.028 Uiso 1 1 calc R U . . .
N16 N 0.3914(10) 0.0476(3) 0.1082(3) 0.0394(17) Uani 1 1 d . . . . .
C23 C -0.0131(9) 0.6999(2) 0.1417(2) 0.0177(13) Uani 1 1 d . . . . .
H23 H -0.014698 0.731674 0.133610 0.021 Uiso 1 1 calc R U . . .
C33 C 0.0026(10) 0.6972(2) -0.1028(2) 0.0201(14) Uani 1 1 d . . . . .
H33 H 0.005005 0.728985 -0.094967 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0807(9) 0.5940(2) 0.6042(2) 0.0178(13) Uani 1 1 d . . . . .
C15 C 0.0303(11) 0.6372(3) 0.6201(2) 0.0256(16) Uani 1 1 d . . . . .
H15 H 0.015082 0.662695 0.600175 0.031 Uiso 1 1 calc R U . . .
C59 C 0.4949(11) 0.1885(3) 0.0745(3) 0.0296(17) Uani 1 1 d . . . . .
C31 C -0.0144(10) 0.6775(2) -0.0223(2) 0.0208(14) Uani 1 1 d . . . . .
C56 C 0.5095(11) 0.2746(3) 0.0727(3) 0.0309(17) Uani 1 1 d . . . . .
C8 C 0.0940(9) 0.5614(2) 0.3932(2) 0.0150(12) Uani 1 1 d . . . . .
H8 H 0.121253 0.530659 0.402599 0.018 Uiso 1 1 calc R U . . .
C28 C -0.0175(10) 0.6785(3) 0.0608(2) 0.0219(14) Uani 1 1 d . . . . .
C42 C 0.5198(12) 0.8247(3) 0.1207(3) 0.037(2) Uani 1 1 d . . . . .
N13 N 0.6610(11) 0.9625(3) 0.0830(3) 0.0413(18) Uani 1 1 d . . . . .
C44 C 0.4137(15) 0.7631(3) 0.1597(3) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.357904 0.747753 0.183123 0.053 Uiso 1 1 calc R U . . .
N15 N 0.4780(12) 0.4179(3) 0.1038(3) 0.046(2) Uani 1 1 d . . . . .
C55 C 0.4991(11) 0.3241(3) 0.0836(3) 0.0297(17) Uani 1 1 d . . . . .
C13 C 0.1062(9) 0.5849(2) 0.5572(2) 0.0176(13) Uani 1 1 d . . . . .
C57 C 0.5774(12) 0.2535(3) 0.0363(3) 0.0350(19) Uani 1 1 d . . . . .
H57 H 0.624543 0.270109 0.012387 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1006(9) 0.5854(2) 0.4731(2) 0.0166(13) Uani 1 1 d . . . . .
C11 C 0.1607(11) 0.5445(3) 0.4924(2) 0.0230(15) Uani 1 1 d . . . . .
H11 H 0.196627 0.518730 0.475579 0.028 Uiso 1 1 calc R U . . .
C43 C 0.4332(13) 0.8107(3) 0.1574(3) 0.040(2) Uani 1 1 d . . . . .
H43 H 0.391254 0.831492 0.178948 0.048 Uiso 1 1 calc R U . . .
C58 C 0.5703(13) 0.2053(3) 0.0379(3) 0.038(2) Uani 1 1 d . . . . .
H58 H 0.614313 0.186112 0.015389 0.045 Uiso 1 1 calc R U . . .
C46 C 0.4854(11) 0.6887(3) 0.1187(3) 0.0335(18) Uani 1 1 d . . . . .
C18 C 0.1013(10) 0.5583(2) 0.6359(2) 0.0203(14) Uani 1 1 d . . . . .
H18 H 0.136845 0.528274 0.627077 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1641(10) 0.5443(3) 0.5395(2) 0.0219(14) Uani 1 1 d . . . . .
H12 H 0.203046 0.518398 0.557346 0.026 Uiso 1 1 calc R U . . .
C47 C 0.4747(12) 0.6599(3) 0.1565(3) 0.0357(19) Uani 1 1 d . . . . .
H47 H 0.468467 0.672782 0.185512 0.043 Uiso 1 1 calc R U . . .
C63 C 0.4278(12) 0.0603(3) 0.0680(4) 0.041(2) Uani 1 1 d . . . . .
H63 H 0.430744 0.037026 0.045704 0.049 Uiso 1 1 calc R U . . .
N14 N 0.4872(14) 0.5929(3) 0.1099(3) 0.055(2) Uani 1 1 d . . . . .
C61 C 0.4335(11) 0.1266(3) 0.1304(3) 0.0338(18) Uani 1 1 d . . . . .
H61 H 0.438351 0.148662 0.153981 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4768(11) 0.3395(3) 0.1271(3) 0.0304(17) Uani 1 1 d . . . . .
H54 H 0.467034 0.317992 0.150790 0.037 Uiso 1 1 calc R U . . .
C29 C -0.0346(15) 0.7212(3) 0.0422(3) 0.039(2) Uani 1 1 d . . . . .
H29 H -0.046048 0.748624 0.059195 0.047 Uiso 1 1 calc R U . . .
C62 C 0.3964(12) 0.0805(3) 0.1391(3) 0.038(2) Uani 1 1 d . . . . .
H62 H 0.373427 0.072125 0.168774 0.046 Uiso 1 1 calc R U . . .
C60 C 0.4630(10) 0.1399(3) 0.0875(3) 0.0283(17) Uani 1 1 d . . . . .
C38 C 0.6125(13) 0.9522(3) 0.1250(4) 0.045(2) Uani 1 1 d . . . . .
H38 H 0.609825 0.976572 0.146172 0.054 Uiso 1 1 calc R U . . .
C48 C 0.4735(14) 0.6135(4) 0.1506(3) 0.048(2) Uani 1 1 d . . . . .
H48 H 0.462521 0.594323 0.175991 0.057 Uiso 1 1 calc R U . . .
C64 C 0.4626(12) 0.1057(3) 0.0555(3) 0.0349(19) Uani 1 1 d . . . . .
H64 H 0.485625 0.112803 0.025532 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0336(14) 0.7207(3) -0.0050(3) 0.040(2) Uani 1 1 d . . . . .
H30 H -0.045172 0.747812 -0.022991 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4692(12) 0.3860(3) 0.1351(3) 0.0364(19) Uani 1 1 d . . . . .
H53 H 0.456926 0.395899 0.164928 0.044 Uiso 1 1 calc R U . . .
C37 C 0.5672(12) 0.9082(3) 0.1384(3) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.538030 0.902862 0.168312 0.049 Uiso 1 1 calc R U . . .
C52 C 0.5006(16) 0.4028(4) 0.0620(4) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.509779 0.425168 0.039011 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5035(15) 0.6682(3) 0.0787(3) 0.048(2) Uani 1 1 d . . . . .
H50 H 0.515482 0.686731 0.052870 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5643(12) 0.8720(3) 0.1083(3) 0.0356(19) Uani 1 1 d . . . . .
C39 C 0.6581(13) 0.9276(3) 0.0550(3) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.691025 0.933808 0.025574 0.051 Uiso 1 1 calc R U . . .
C51 C 0.5108(15) 0.3572(3) 0.0509(3) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.525960 0.348391 0.020876 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5046(17) 0.6200(4) 0.0749(4) 0.058(3) Uani 1 1 d . . . . .
H49 H 0.518315 0.606413 0.046527 0.069 Uiso 1 1 calc R U . . .
C40 C 0.6107(13) 0.8819(3) 0.0648(3) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.610088 0.858463 0.042560 0.048 Uiso 1 1 calc R U . . .
O1 O 0.298(3) 0.5062(6) 0.0987(8) 0.133(10) Uani 0.60(3) 1 d . U P A 1
H1A H 0.364821 0.482038 0.100620 0.159 Uiso 0.60(3) 1 d R U P A 1
H1B H 0.367481 0.529678 0.102300 0.159 Uiso 0.60(3) 1 d R U P A 1


_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 C21 1.989(6) . ?
Pt1 C20 1.984(6) . ?
Pt1 C19 1.993(6) . ?
Pt1 C22 2.007(6) . ?
Pt2 C3 1.988(6) . ?
Pt2 C1 1.984(6) . ?
Pt2 C4 1.997(6) 1_655 ?
Pt2 C2 1.980(6) . ?
Fe2 N6 2.236(6) 4_675 ?
Fe2 N8 2.141(5) 2_655 ?
Fe2 N12 2.206(6) 4_676 ?
Fe2 N2 2.140(5) 1_655 ?
Fe2 N9 2.140(5) 2_755 ?
Fe2 N1 2.142(5) . ?
Fe1 N5 2.001(5) . ?
Fe1 N4 1.943(5) . ?
Fe1 N3 1.934(5) . ?
Fe1 N11 1.995(6) . ?
Fe1 N10 1.951(5) 1_455 ?
Fe1 N7 1.941(5) . ?
S1 C13 1.734(7) . ?
S1 C10 1.732(7) . ?
S4 C59 1.726(8) . ?
S4 C56 1.722(9) . ?
S2 C31 1.728(7) . ?
S2 C28 1.714(7) . ?
S3 C45 1.667(10) . ?
S3 C42 1.717(10) . ?
N5 C6 1.330(8) . ?
N5 C7 1.357(8) . ?
N4 C4 1.137(8) . ?
N3 C3 1.146(8) . ?
N11 C25 1.327(8) . ?
N11 C24 1.358(8) . ?
N10 C22 1.143(8) . ?
N7 C19 1.149(8) . ?
N6 C16 1.335(9) . ?
N6 C17 1.332(9) . ?
N8 C20 1.150(8) . ?
N12 C34 1.345(9) . ?
N12 C35 1.332(9) . ?
N2 C2 1.154(8) . ?
C21 N9 1.138(8) . ?
C1 N1 1.146(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.383(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.401(9) . ?
C9 C5 1.402(9) . ?
C9 C8 1.396(9) . ?
C9 C10 1.462(9) . ?
C32 C36 1.391(10) . ?
C32 C33 1.386(10) . ?
C32 C31 1.474(9) . ?
C27 C23 1.392(9) . ?
C27 C28 1.468(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(10) . ?
C45 C44 1.378(13) . ?
C45 C46 1.511(13) . ?
C5 H5 0.9500 . ?
C36 H36 0.9500 . ?
N16 C63 1.308(12) . ?
N16 C62 1.323(12) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C14 C15 1.397(10) . ?
C14 C13 1.459(9) . ?
C14 C18 1.402(9) . ?
C15 H15 0.9500 . ?
C59 C58 1.357(12) . ?
C59 C60 1.482(11) . ?
C31 C30 1.367(11) . ?
C56 C55 1.473(11) . ?
C56 C57 1.377(11) . ?
C8 H8 0.9500 . ?
C28 C29 1.356(11) . ?
C42 C43 1.373(12) . ?
C42 C41 1.462(12) . ?
N13 C38 1.367(12) . ?
N13 C39 1.310(12) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(13) . ?
N15 C53 1.321(12) . ?
N15 C52 1.346(13) . ?
C55 C54 1.397(11) . ?
C55 C51 1.378(12) . ?
C13 C12 1.370(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.396(12) . ?
C10 C11 1.371(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(9) . ?
C43 H43 0.9500 . ?
C58 H58 0.9500 . ?
C46 C47 1.412(12) . ?
C46 C50 1.354(13) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.353(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.393(12) . ?
N14 C48 1.367(13) . ?
N14 C49 1.320(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(12) . ?
C61 C60 1.376(12) . ?
C54 H54 0.9500 . ?
C54 C53 1.368(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.414(11) . ?
C62 H62 0.9500 . ?
C60 C64 1.377(11) . ?
C38 H38 0.9500 . ?
C38 C37 1.384(13) . ?
C48 H48 0.9500 . ?
C64 H64 0.9500 . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C37 H37 0.9500 . ?
C37 C41 1.380(13) . ?
C52 H52 0.9500 . ?
C52 C51 1.365(13) . ?
C50 H50 0.9500 . ?
C50 C49 1.400(15) . ?
C41 C40 1.403(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.403(13) . ?
C51 H51 0.9500 . ?
C49 H49 0.9500 . ?
C40 H40 0.9500 . ?
O1 H1A 0.8498 . ?
O1 H1B 0.8491 . ?

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
C21 Pt1 C20 88.5(2) . . ?
C21 Pt1 C19 178.3(2) . . ?
C21 Pt1 C22 90.5(2) . . ?
C20 Pt1 C19 89.8(2) . . ?
C20 Pt1 C22 176.9(3) . . ?
C19 Pt1 C22 91.2(2) . . ?
C3 Pt2 C4 91.0(2) . 1_655 ?
C1 Pt2 C3 176.4(3) . . ?
C1 Pt2 C4 90.8(2) . 1_655 ?
C2 Pt2 C3 90.0(2) . . ?
C2 Pt2 C1 88.2(2) . . ?
C2 Pt2 C4 178.7(3) . 1_655 ?
N8 Fe2 N6 90.7(2) 2_655 4_675 ?
N8 Fe2 N12 94.6(2) 2_655 4_676 ?
N8 Fe2 N2 178.6(2) 2_655 1_655 ?
N8 Fe2 N1 92.0(2) 2_655 . ?
N12 Fe2 N6 174.6(2) 4_676 4_675 ?
N2 Fe2 N6 87.9(2) 1_655 4_675 ?
N2 Fe2 N12 86.8(2) 1_655 4_676 ?
N2 Fe2 N1 88.3(2) 1_655 . ?
N9 Fe2 N6 88.5(2) 2_755 4_675 ?
N9 Fe2 N8 88.3(2) 2_755 2_655 ?
N9 Fe2 N12 92.7(2) 2_755 4_676 ?
N9 Fe2 N2 91.4(2) 2_755 1_655 ?
N9 Fe2 N1 179.4(2) 2_755 . ?
N1 Fe2 N6 91.9(2) . 4_675 ?
N1 Fe2 N12 86.8(2) . 4_676 ?
N4 Fe1 N5 91.0(2) . . ?
N4 Fe1 N11 88.4(2) . . ?
N4 Fe1 N10 89.3(2) . 1_455 ?
N3 Fe1 N5 89.3(2) . . ?
N3 Fe1 N4 91.2(2) . . ?
N3 Fe1 N11 88.6(2) . . ?
N3 Fe1 N10 178.3(2) . 1_455 ?
N3 Fe1 N7 89.0(2) . . ?
N11 Fe1 N5 177.8(2) . . ?
N10 Fe1 N5 92.3(2) 1_455 . ?
N10 Fe1 N11 89.8(2) 1_455 . ?
N7 Fe1 N5 90.9(2) . . ?
N7 Fe1 N4 178.1(2) . . ?
N7 Fe1 N11 89.7(2) . . ?
N7 Fe1 N10 90.4(2) . 1_455 ?
C10 S1 C13 92.8(3) . . ?
C59 S4 C56 92.7(4) . . ?
C28 S2 C31 92.6(3) . . ?
C45 S3 C42 92.8(5) . . ?
C6 N5 Fe1 121.6(4) . . ?
C6 N5 C7 116.6(5) . . ?
C7 N5 Fe1 121.8(4) . . ?
C4 N4 Fe1 173.7(5) . . ?
C3 N3 Fe1 172.1(5) . . ?
C25 N11 Fe1 122.6(5) . . ?
C25 N11 C24 116.2(6) . . ?
C24 N11 Fe1 121.2(4) . . ?
C22 N10 Fe1 177.3(5) . 1_655 ?
C19 N7 Fe1 179.1(5) . . ?
C16 N6 Fe2 120.6(4) . 4_476 ?
C16 N6 C17 117.7(6) . . ?
C17 N6 Fe2 121.4(4) . 4_476 ?
C20 N8 Fe2 174.2(5) . 2_645 ?
C34 N12 Fe2 121.2(4) . 4_475 ?
C35 N12 Fe2 122.1(5) . 4_475 ?
C35 N12 C34 116.7(6) . . ?
N3 C3 Pt2 173.8(5) . . ?
C2 N2 Fe2 172.6(5) . 1_455 ?
N9 C21 Pt1 177.1(6) . . ?
C21 N9 Fe2 159.5(5) . 2_745 ?
N8 C20 Pt1 176.7(6) . . ?
N1 C1 Pt2 177.4(5) . . ?
N4 C4 Pt2 177.3(6) . 1_455 ?
N7 C19 Pt1 177.3(5) . . ?
C1 N1 Fe2 160.9(5) . . ?
N2 C2 Pt2 179.0(6) . . ?
N10 C22 Pt1 177.7(5) . . ?
N11 C25 H25 118.0 . . ?
N11 C25 C26 124.0(6) . . ?
C26 C25 H25 118.0 . . ?
N5 C6 H6 118.5 . . ?
N5 C6 C5 122.9(6) . . ?
C5 C6 H6 118.5 . . ?
N5 C7 H7 118.1 . . ?
N5 C7 C8 123.7(6) . . ?
C8 C7 H7 118.1 . . ?
N12 C34 H34 118.7 . . ?
N12 C34 C33 122.6(6) . . ?
C33 C34 H34 118.7 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(6) . . ?
C27 C26 H26 120.1 . . ?
N11 C24 H24 118.4 . . ?
N11 C24 C23 123.3(6) . . ?
C23 C24 H24 118.4 . . ?
N6 C16 H16 118.8 . . ?
N6 C16 C15 122.5(7) . . ?
C15 C16 H16 118.8 . . ?
C5 C9 C10 123.6(6) . . ?
C8 C9 C5 115.4(6) . . ?
C8 C9 C10 121.0(6) . . ?
C36 C32 C31 122.2(6) . . ?
C33 C32 C36 117.0(6) . . ?
C33 C32 C31 120.7(6) . . ?
C26 C27 C28 122.5(6) . . ?
C23 C27 C26 115.9(6) . . ?
C23 C27 C28 121.6(6) . . ?
N6 C17 H17 118.1 . . ?
N6 C17 C18 123.8(6) . . ?
C18 C17 H17 118.1 . . ?
N12 C35 H35 117.8 . . ?
N12 C35 C36 124.4(7) . . ?
C36 C35 H35 117.8 . . ?
C44 C45 S3 111.6(7) . . ?
C44 C45 C46 124.2(8) . . ?
C46 C45 S3 124.2(7) . . ?
C6 C5 C9 120.9(6) . . ?
C6 C5 H5 119.6 . . ?
C9 C5 H5 119.6 . . ?
C32 C36 H36 120.6 . . ?
C35 C36 C32 118.9(6) . . ?
C35 C36 H36 120.6 . . ?
C63 N16 C62 116.3(8) . . ?
C24 C23 C27 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C27 C23 H23 119.7 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.4(6) . . ?
C32 C33 H33 119.8 . . ?
C15 C14 C13 123.3(6) . . ?
C15 C14 C18 116.5(6) . . ?
C18 C14 C13 120.3(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 H15 120.1 . . ?
C58 C59 S4 110.1(6) . . ?
C58 C59 C60 129.4(7) . . ?
C60 C59 S4 120.4(6) . . ?
C32 C31 S2 121.7(5) . . ?
C30 C31 S2 109.9(5) . . ?
C30 C31 C32 128.3(7) . . ?
C55 C56 S4 120.8(6) . . ?
C57 C56 S4 109.6(6) . . ?
C57 C56 C55 129.5(8) . . ?
C7 C8 C9 120.5(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C27 C28 S2 121.3(5) . . ?
C29 C28 S2 111.0(6) . . ?
C29 C28 C27 127.7(7) . . ?
C43 C42 S3 110.2(7) . . ?
C43 C42 C41 127.1(9) . . ?
C41 C42 S3 122.7(7) . . ?
C39 N13 C38 115.3(8) . . ?
C45 C44 H44 123.6 . . ?
C43 C44 C45 112.7(8) . . ?
C43 C44 H44 123.6 . . ?
C53 N15 C52 116.7(8) . . ?
C54 C55 C56 121.9(8) . . ?
C51 C55 C56 120.8(8) . . ?
C51 C55 C54 117.3(8) . . ?
C14 C13 S1 123.5(5) . . ?
C12 C13 S1 109.7(5) . . ?
C12 C13 C14 126.7(6) . . ?
C56 C57 H57 123.2 . . ?
C56 C57 C58 113.5(8) . . ?
C58 C57 H57 123.2 . . ?
C9 C10 S1 123.5(5) . . ?
C11 C10 S1 109.8(5) . . ?
C11 C10 C9 126.8(6) . . ?
C10 C11 H11 123.1 . . ?
C10 C11 C12 113.7(6) . . ?
C12 C11 H11 123.1 . . ?
C42 C43 C44 112.7(9) . . ?
C42 C43 H43 123.6 . . ?
C44 C43 H43 123.6 . . ?
C59 C58 C57 113.9(8) . . ?
C59 C58 H58 123.0 . . ?
C57 C58 H58 123.0 . . ?
C47 C46 C45 119.8(8) . . ?
C50 C46 C45 122.4(8) . . ?
C50 C46 C47 117.7(9) . . ?
C17 C18 C14 119.8(6) . . ?
C17 C18 H18 120.1 . . ?
C14 C18 H18 120.1 . . ?
C13 C12 C11 113.9(6) . . ?
C13 C12 H12 123.1 . . ?
C11 C12 H12 123.1 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(9) . . ?
C48 C47 H47 120.6 . . ?
N16 C63 H63 117.7 . . ?
N16 C63 C64 124.5(8) . . ?
C64 C63 H63 117.7 . . ?
C49 N14 C48 117.8(9) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.5(8) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 C55 119.0(8) . . ?
C53 C54 H54 120.5 . . ?
C28 C29 H29 123.5 . . ?
C28 C29 C30 113.1(7) . . ?
C30 C29 H29 123.5 . . ?
N16 C62 C61 123.7(9) . . ?
N16 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
C61 C60 C59 123.5(7) . . ?
C61 C60 C64 117.0(8) . . ?
C64 C60 C59 119.5(8) . . ?
N13 C38 H38 118.2 . . ?
N13 C38 C37 123.6(9) . . ?
C37 C38 H38 118.2 . . ?
C47 C48 H48 118.4 . . ?
N14 C48 C47 123.2(9) . . ?
N14 C48 H48 118.4 . . ?
C63 C64 H64 120.6 . . ?
C60 C64 C63 118.8(8) . . ?
C60 C64 H64 120.6 . . ?
C31 C30 C29 113.4(7) . . ?
C31 C30 H30 123.3 . . ?
C29 C30 H30 123.3 . . ?
N15 C53 C54 124.0(8) . . ?
N15 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C41 120.1(9) . . ?
C41 C37 H37 120.0 . . ?
N15 C52 H52 118.3 . . ?
N15 C52 C51 123.5(9) . . ?
C51 C52 H52 118.3 . . ?
C46 C50 H50 119.7 . . ?
C46 C50 C49 120.6(10) . . ?
C49 C50 H50 119.7 . . ?
C37 C41 C42 122.5(9) . . ?
C37 C41 C40 117.2(9) . . ?
C40 C41 C42 120.2(8) . . ?
N13 C39 H39 117.1 . . ?
N13 C39 C40 125.7(9) . . ?
C40 C39 H39 117.1 . . ?
C55 C51 H51 120.2 . . ?
C52 C51 C55 119.5(9) . . ?
C52 C51 H51 120.2 . . ?
N14 C49 C50 121.8(11) . . ?
N14 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C41 C40 C39 118.0(9) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
H1A O1 H1B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C16 C15 173.1(6) 4_476 . . . ?
Fe2 N6 C17 C18 -172.7(5) 4_476 . . . ?
Fe2 N12 C34 C33 178.0(5) 4_475 . . . ?
Fe2 N12 C35 C36 -178.5(6) 4_475 . . . ?
Fe1 N5 C6 C5 -178.9(5) . . . . ?
Fe1 N5 C7 C8 177.6(5) . . . . ?
Fe1 N11 C25 C26 -176.6(5) . . . . ?
Fe1 N11 C24 C23 177.2(5) . . . . ?
S1 C13 C12 C11 -1.2(8) . . . . ?
S1 C10 C11 C12 0.9(8) . . . . ?
S4 C59 C58 C57 -1.9(10) . . . . ?
S4 C59 C60 C61 -17.1(11) . . . . ?
S4 C59 C60 C64 163.0(6) . . . . ?
S4 C56 C55 C54 16.5(11) . . . . ?
S4 C56 C55 C51 -163.4(7) . . . . ?
S4 C56 C57 C58 0.2(10) . . . . ?
S2 C31 C30 C29 0.8(11) . . . . ?
S2 C28 C29 C30 -0.2(11) . . . . ?
S3 C45 C44 C43 -0.1(11) . . . . ?
S3 C45 C46 C47 156.1(7) . . . . ?
S3 C45 C46 C50 -21.3(13) . . . . ?
S3 C42 C43 C44 1.0(11) . . . . ?
S3 C42 C41 C37 -162.9(7) . . . . ?
S3 C42 C41 C40 15.5(12) . . . . ?
N5 C6 C5 C9 0.1(10) . . . . ?
N5 C7 C8 C9 2.4(10) . . . . ?
N11 C25 C26 C27 -2.4(11) . . . . ?
N11 C24 C23 C27 1.1(10) . . . . ?
N6 C16 C15 C14 0.7(12) . . . . ?
N6 C17 C18 C14 -1.4(11) . . . . ?
N12 C34 C33 C32 -0.6(11) . . . . ?
N12 C35 C36 C32 1.6(12) . . . . ?
C25 N11 C24 C23 -2.1(9) . . . . ?
C25 C26 C27 C23 1.2(10) . . . . ?
C25 C26 C27 C28 179.6(6) . . . . ?
C6 N5 C7 C8 -1.5(9) . . . . ?
C7 N5 C6 C5 0.2(9) . . . . ?
C34 N12 C35 C36 -0.8(11) . . . . ?
C26 C27 C23 C24 -0.7(10) . . . . ?
C26 C27 C28 S2 -3.8(10) . . . . ?
C26 C27 C28 C29 175.1(8) . . . . ?
C24 N11 C25 C26 2.7(9) . . . . ?
C16 N6 C17 C18 1.6(11) . . . . ?
C9 C10 C11 C12 -178.5(7) . . . . ?
C32 C31 C30 C29 -179.7(8) . . . . ?
C27 C28 C29 C30 -179.2(8) . . . . ?
C17 N6 C16 C15 -1.2(11) . . . . ?
C35 N12 C34 C33 0.2(10) . . . . ?
C45 S3 C42 C43 -0.9(7) . . . . ?
C45 S3 C42 C41 179.3(8) . . . . ?
C45 C44 C43 C42 -0.6(13) . . . . ?
C45 C46 C47 C48 179.1(8) . . . . ?
C45 C46 C50 C49 179.8(10) . . . . ?
C5 C9 C8 C7 -1.9(9) . . . . ?
C5 C9 C10 S1 10.9(10) . . . . ?
C5 C9 C10 C11 -169.9(7) . . . . ?
C36 C32 C33 C34 1.4(10) . . . . ?
C36 C32 C31 S2 6.2(10) . . . . ?
C36 C32 C31 C30 -173.3(9) . . . . ?
N16 C63 C64 C60 1.4(14) . . . . ?
C23 C27 C28 S2 174.4(5) . . . . ?
C23 C27 C28 C29 -6.6(12) . . . . ?
C33 C32 C36 C35 -1.9(10) . . . . ?
C33 C32 C31 S2 -172.8(6) . . . . ?
C33 C32 C31 C30 7.8(12) . . . . ?
C14 C13 C12 C11 174.9(7) . . . . ?
C15 C14 C13 S1 -7.8(10) . . . . ?
C15 C14 C13 C12 176.5(7) . . . . ?
C15 C14 C18 C17 0.7(10) . . . . ?
C59 S4 C56 C55 -179.1(7) . . . . ?
C59 S4 C56 C57 -1.1(7) . . . . ?
C59 C60 C64 C63 -178.4(8) . . . . ?
C31 S2 C28 C27 179.7(6) . . . . ?
C31 S2 C28 C29 0.6(7) . . . . ?
C31 C32 C36 C35 179.2(7) . . . . ?
C31 C32 C33 C34 -179.6(6) . . . . ?
C56 S4 C59 C58 1.7(7) . . . . ?
C56 S4 C59 C60 -179.5(7) . . . . ?
C56 C55 C54 C53 179.6(8) . . . . ?
C56 C55 C51 C52 179.9(9) . . . . ?
C56 C57 C58 C59 1.2(12) . . . . ?
C8 C9 C5 C6 0.7(10) . . . . ?
C8 C9 C10 S1 -170.7(5) . . . . ?
C8 C9 C10 C11 8.6(11) . . . . ?
C28 S2 C31 C32 179.7(6) . . . . ?
C28 S2 C31 C30 -0.8(7) . . . . ?
C28 C27 C23 C24 -179.0(6) . . . . ?
C28 C29 C30 C31 -0.4(13) . . . . ?
C42 S3 C45 C44 0.6(8) . . . . ?
C42 S3 C45 C46 -178.1(8) . . . . ?
C42 C41 C40 C39 -178.0(8) . . . . ?
N13 C38 C37 C41 -1.8(15) . . . . ?
N13 C39 C40 C41 -0.9(15) . . . . ?
C44 C45 C46 C47 -22.4(13) . . . . ?
C44 C45 C46 C50 160.1(10) . . . . ?
N15 C52 C51 C55 -0.4(17) . . . . ?
C55 C56 C57 C58 178.0(8) . . . . ?
C55 C54 C53 N15 1.4(14) . . . . ?
C13 S1 C10 C9 178.0(6) . . . . ?
C13 S1 C10 C11 -1.3(6) . . . . ?
C13 C14 C15 C16 177.7(7) . . . . ?
C13 C14 C18 C17 -177.5(6) . . . . ?
C57 C56 C55 C54 -161.1(9) . . . . ?
C57 C56 C55 C51 19.0(14) . . . . ?
C10 S1 C13 C14 -174.8(6) . . . . ?
C10 S1 C13 C12 1.5(6) . . . . ?
C10 C9 C5 C6 179.3(6) . . . . ?
C10 C9 C8 C7 179.5(6) . . . . ?
C10 C11 C12 C13 0.2(10) . . . . ?
C43 C42 C41 C37 17.4(14) . . . . ?
C43 C42 C41 C40 -164.2(9) . . . . ?
C58 C59 C60 C61 161.4(9) . . . . ?
C58 C59 C60 C64 -18.5(13) . . . . ?
C46 C45 C44 C43 178.6(8) . . . . ?
C46 C47 C48 N14 1.9(15) . . . . ?
C46 C50 C49 N14 0.4(18) . . . . ?
C18 C14 C15 C16 -0.4(11) . . . . ?
C18 C14 C13 S1 170.2(6) . . . . ?
C18 C14 C13 C12 -5.4(11) . . . . ?
C47 C46 C50 C49 2.3(15) . . . . ?
C63 N16 C62 C61 1.5(13) . . . . ?
C61 C60 C64 C63 1.7(12) . . . . ?
C54 C55 C51 C52 0.0(14) . . . . ?
C62 N16 C63 C64 -2.9(13) . . . . ?
C62 C61 C60 C59 177.1(7) . . . . ?
C62 C61 C60 C64 -3.0(12) . . . . ?
C60 C59 C58 C57 179.4(8) . . . . ?
C60 C61 C62 N16 1.5(13) . . . . ?
C38 N13 C39 C40 -0.1(14) . . . . ?
C38 C37 C41 C42 179.2(8) . . . . ?
C38 C37 C41 C40 0.7(13) . . . . ?
C48 N14 C49 C50 -2.0(17) . . . . ?
C53 N15 C52 C51 1.3(17) . . . . ?
C37 C41 C40 C39 0.5(13) . . . . ?
C52 N15 C53 C54 -1.8(15) . . . . ?
C50 C46 C47 C48 -3.3(13) . . . . ?
C41 C42 C43 C44 -179.3(9) . . . . ?
C39 N13 C38 C37 1.5(14) . . . . ?
C51 C55 C54 C53 -0.5(12) . . . . ?
C49 N14 C48 C47 0.8(16) . . . . ?

_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 -0.503 0.000 0.500 212.5 37.3 ?
2 -0.282 0.500 0.000 212.5 37.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_b80K
_database_code_depnum_ccdc_archive 'CCDC 2088656'
loop_
_audit_author_name
_audit_author_address
'KaiTing Lian'
;School,of,Chemistry,Sun,YatSen,University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_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         
'C36 H20 Fe2 N12 Pt2 S2, 2(C14 H10 N2 S), 0.5(H2 O)'
_chemical_formula_sum            'C64 H41 Fe2 N16 O0.50 Pt2 S4'
_chemical_formula_weight         1672.25
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1406(3)
_cell_length_b                   28.6586(10)
_cell_length_c                   29.6734(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.8413(13)
_cell_angle_gamma                90
_cell_volume                     6050.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    5.275
_exptl_absorpt_correction_T_max  0.0196
_exptl_absorpt_correction_T_min  0.0048
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.2449.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45352
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.579
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9298
_reflns_number_total             12339
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         2.200
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.076
_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)+(0.0430P)²+14.6380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C7(H7), C34(H34), C26(H26), C24(H24), C16(H16), C17(H17),
 C35(H35), C5(H5), C36(H36), C23(H23), C33(H33), C15(H15), C8(H8), C44(H44),
 C57(H57), C11(H11), C43(H43), C58(H58), C18(H18), C12(H12), C47(H47), C63(H63),
  C61(H61), C54(H54), C29(H29), C62(H62), C38(H38), C48(H48), C64(H64),
 C30(H30), C53(H53), C37(H37), C52(H52), C50(H50), C39(H39), C51(H51), C49(H49),
  C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.49982(3) 0.50006(2) 0.23835(2) 0.02347(7) Uani 1 1 d . . . . .
Pt2 Pt 0.50961(3) 0.74953(2) 0.26550(2) 0.02351(7) Uani 1 1 d . . . . .
Fe2 Fe 1.00643(12) 0.87474(3) 0.26307(3) 0.02245(18) Uani 1 1 d . . . . .
Fe1 Fe 0.01050(12) 0.62423(3) 0.26174(3) 0.02327(18) Uani 1 1 d . . . . .
S1 S 0.0432(3) 0.62888(5) 0.51290(5) 0.0305(3) Uani 1 1 d . . . . .
S4 S 0.4371(3) 0.23244(6) 0.11313(6) 0.0364(4) Uani 1 1 d . . . . .
S2 S 0.0105(3) 0.62926(6) 0.01267(5) 0.0342(4) Uani 1 1 d . . . . .
S3 S 0.5708(3) 0.77611(6) 0.08567(6) 0.0399(4) Uani 1 1 d . . . . .
N5 N 0.0345(8) 0.61334(17) 0.32883(17) 0.0259(11) Uani 1 1 d . . . . .
N4 N -0.1838(7) 0.67099(17) 0.26770(16) 0.0249(11) Uani 1 1 d . . . . .
N3 N 0.2008(7) 0.67196(16) 0.27019(17) 0.0254(11) Uani 1 1 d . . . . .
N11 N -0.0040(8) 0.63749(17) 0.19543(16) 0.0256(11) Uani 1 1 d . . . . .
N10 N 0.8206(8) 0.57533(17) 0.25179(16) 0.0250(11) Uani 1 1 d . . . . .
N7 N 0.2032(8) 0.57769(17) 0.25411(17) 0.0269(11) Uani 1 1 d . . . . .
N6 N 0.0112(7) 0.61434(17) 0.69643(16) 0.0242(10) Uani 1 1 d . . . . .
N8 N 0.1828(7) 0.42330(17) 0.23436(17) 0.0268(11) Uani 1 1 d . . . . .
N12 N 0.0109(7) 0.63778(17) -0.17052(17) 0.0260(11) Uani 1 1 d . . . . .
C3 C 0.3151(9) 0.7008(2) 0.2709(2) 0.0250(12) Uani 1 1 d . . . . .
N2 N 0.1965(7) 0.82656(17) 0.26023(16) 0.0239(11) Uani 1 1 d . . . . .
C21 C 0.6872(9) 0.4502(2) 0.2289(2) 0.0255(13) Uani 1 1 d . . . . .
N9 N 0.7977(7) 0.42144(17) 0.22732(17) 0.0250(11) Uani 1 1 d . . . . .
C20 C 0.2952(9) 0.45259(19) 0.23477(19) 0.0237(12) Uani 1 1 d . . . . .
C1 C 0.7002(8) 0.7986(2) 0.2576(2) 0.0244(12) Uani 1 1 d . . . . .
C4 C -0.2944(9) 0.7002(2) 0.2675(2) 0.0255(13) Uani 1 1 d . . . . .
C19 C 0.3129(8) 0.5494(2) 0.2488(2) 0.0227(12) Uani 1 1 d . . . . .
N1 N 0.8093(7) 0.82780(17) 0.25426(17) 0.0264(11) Uani 1 1 d . . . . .
C2 C 0.3124(8) 0.79808(19) 0.26209(19) 0.0217(12) Uani 1 1 d . . . . .
C22 C 0.7052(8) 0.54729(19) 0.24527(19) 0.0207(12) Uani 1 1 d . . . . .
C25 C -0.0056(9) 0.6038(2) 0.1633(2) 0.0276(13) Uani 1 1 d . . . . .
H25 H -0.005251 0.572129 0.172887 0.033 Uiso 1 1 calc R . . . .
C6 C 0.0174(9) 0.6487(2) 0.3588(2) 0.0286(13) Uani 1 1 d . . . . .
H6 H -0.006601 0.679213 0.347329 0.034 Uiso 1 1 calc R . . . .
C7 C 0.0705(9) 0.5709(2) 0.3467(2) 0.0269(13) Uani 1 1 d . . . . .
H7 H 0.081010 0.545452 0.326504 0.032 Uiso 1 1 calc R . . . .
C34 C 0.0102(9) 0.6823(2) -0.1554(2) 0.0258(13) Uani 1 1 d . . . . .
H34 H 0.012987 0.706994 -0.176701 0.031 Uiso 1 1 calc R . . . .
C26 C -0.0078(10) 0.6127(2) 0.1176(2) 0.0326(14) Uani 1 1 d . . . . .
H26 H -0.006928 0.587587 0.096713 0.039 Uiso 1 1 calc R . . . .
C24 C -0.0112(9) 0.6820(2) 0.1797(2) 0.0285(13) Uani 1 1 d . . . . .
H24 H -0.012986 0.706637 0.201061 0.034 Uiso 1 1 calc R . . . .
C16 C -0.0031(10) 0.6491(2) 0.6655(2) 0.0292(14) Uani 1 1 d . . . . .
H16 H -0.034090 0.679454 0.675492 0.035 Uiso 1 1 calc R . . . .
C9 C 0.0754(9) 0.5985(2) 0.4235(2) 0.0269(13) Uani 1 1 d . . . . .
C32 C 0.0012(9) 0.6586(2) -0.0778(2) 0.0282(13) Uani 1 1 d . . . . .
C27 C -0.0113(9) 0.6585(2) 0.1022(2) 0.0305(14) Uani 1 1 d . . . . .
C17 C 0.0501(9) 0.5713(2) 0.6799(2) 0.0274(13) Uani 1 1 d . . . . .
H17 H 0.056951 0.545677 0.700310 0.033 Uiso 1 1 calc R . . . .
C35 C 0.0096(9) 0.6040(2) -0.1389(2) 0.0302(14) Uani 1 1 d . . . . .
H35 H 0.011781 0.572451 -0.148750 0.036 Uiso 1 1 calc R . . . .
C45 C 0.4752(10) 0.7368(2) 0.1223(2) 0.0356(15) Uani 1 1 d . . . . .
C5 C 0.0331(9) 0.6424(2) 0.4050(2) 0.0291(14) Uani 1 1 d . . . . .
H5 H 0.015116 0.668153 0.424346 0.035 Uiso 1 1 calc R . . . .
C36 C 0.0055(10) 0.6121(2) -0.0931(2) 0.0303(14) Uani 1 1 d . . . . .
H36 H 0.005565 0.586822 -0.072385 0.036 Uiso 1 1 calc R . . . .
N16 N 0.3852(9) 0.0454(2) 0.1111(2) 0.0406(14) Uani 1 1 d . . . . .
C23 C -0.0159(9) 0.6933(2) 0.1352(2) 0.0312(14) Uani 1 1 d . . . . .
H23 H -0.022321 0.725160 0.126305 0.037 Uiso 1 1 calc R . . . .
C33 C 0.0056(9) 0.6931(2) -0.1105(2) 0.0292(13) Uani 1 1 d . . . . .
H33 H 0.005400 0.724973 -0.101513 0.035 Uiso 1 1 calc R . . . .
C14 C 0.0699(9) 0.5995(2) 0.6037(2) 0.0282(13) Uani 1 1 d . . . . .
C15 C 0.0245(10) 0.6432(2) 0.6208(2) 0.0313(14) Uani 1 1 d . . . . .
H15 H 0.012628 0.669324 0.601034 0.038 Uiso 1 1 calc R . . . .
C59 C 0.5008(10) 0.1876(2) 0.0786(2) 0.0331(14) Uani 1 1 d . . . . .
C31 C -0.0106(9) 0.6708(2) -0.0299(2) 0.0311(14) Uani 1 1 d . . . . .
C56 C 0.5164(10) 0.2741(2) 0.0767(2) 0.0338(15) Uani 1 1 d . . . . .
C8 C 0.0929(9) 0.5620(2) 0.3921(2) 0.0273(13) Uani 1 1 d . . . . .
H8 H 0.120366 0.531246 0.402617 0.033 Uiso 1 1 calc R . . . .
C28 C -0.0164(9) 0.6708(2) 0.0544(2) 0.0289(13) Uani 1 1 d . . . . .
C42 C 0.5170(10) 0.8231(2) 0.1183(3) 0.0402(16) Uani 1 1 d . . . . .
N13 N 0.6595(8) 0.96290(19) 0.0828(2) 0.0367(13) Uani 1 1 d . . . . .
C44 C 0.4007(10) 0.7612(3) 0.1561(2) 0.0424(17) Uani 1 1 d . . . . .
H44 H 0.335712 0.746310 0.178836 0.051 Uiso 1 1 calc R . . . .
N15 N 0.4671(10) 0.4196(2) 0.1089(2) 0.0477(16) Uani 1 1 d . . . . .
C55 C 0.4973(10) 0.3244(2) 0.0886(2) 0.0345(15) Uani 1 1 d . . . . .
C13 C 0.0985(9) 0.5899(2) 0.5572(2) 0.0288(13) Uani 1 1 d . . . . .
C57 C 0.5820(10) 0.2544(2) 0.0405(2) 0.0365(15) Uani 1 1 d . . . . .
H57 H 0.629400 0.271880 0.016736 0.044 Uiso 1 1 calc R . . . .
C10 C 0.0958(9) 0.5885(2) 0.4720(2) 0.0294(13) Uani 1 1 d . . . . .
C11 C 0.1590(9) 0.5476(2) 0.4924(2) 0.0291(13) Uani 1 1 d . . . . .
H11 H 0.197552 0.521287 0.476012 0.035 Uiso 1 1 calc R . . . .
C43 C 0.4263(10) 0.8090(2) 0.1551(2) 0.0368(15) Uani 1 1 d . . . . .
H43 H 0.385874 0.829741 0.177225 0.044 Uiso 1 1 calc R . . . .
C58 C 0.5745(10) 0.2048(2) 0.0408(2) 0.0367(15) Uani 1 1 d . . . . .
H58 H 0.616005 0.185791 0.017440 0.044 Uiso 1 1 calc R . . . .
C46 C 0.4838(10) 0.6858(2) 0.1160(2) 0.0378(16) Uani 1 1 d . . . . .
C18 C 0.0794(9) 0.5630(2) 0.6361(2) 0.0277(13) Uani 1 1 d . . . . .
H18 H 0.106832 0.532210 0.626953 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1608(10) 0.5484(2) 0.5395(2) 0.0322(14) Uani 1 1 d . . . . .
H12 H 0.201321 0.522600 0.557987 0.039 Uiso 1 1 calc R . . . .
C47 C 0.4730(11) 0.6572(2) 0.1534(2) 0.0404(16) Uani 1 1 d . . . . .
H47 H 0.461829 0.670236 0.182482 0.049 Uiso 1 1 calc R . . . .
C63 C 0.4233(10) 0.0584(2) 0.0699(2) 0.0376(15) Uani 1 1 d . . . . .
H63 H 0.423115 0.035054 0.047189 0.045 Uiso 1 1 calc R . . . .
N14 N 0.4972(10) 0.5891(2) 0.1076(2) 0.0489(16) Uani 1 1 d . . . . .
C61 C 0.4371(10) 0.1245(2) 0.1345(2) 0.0378(16) Uani 1 1 d . . . . .
H61 H 0.445038 0.146505 0.158488 0.045 Uiso 1 1 calc R . . . .
C54 C 0.4736(10) 0.3391(2) 0.1316(2) 0.0347(15) Uani 1 1 d . . . . .
H54 H 0.466782 0.316988 0.155294 0.042 Uiso 1 1 calc R . . . .
C29 C -0.0411(11) 0.7142(2) 0.0348(2) 0.0377(16) Uani 1 1 d . . . . .
H29 H -0.058426 0.741659 0.051821 0.045 Uiso 1 1 calc R . . . .
C62 C 0.3956(10) 0.0784(2) 0.1427(2) 0.0396(16) Uani 1 1 d . . . . .
H62 H 0.373093 0.069765 0.172703 0.048 Uiso 1 1 calc R . . . .
C60 C 0.4672(10) 0.1383(2) 0.0910(2) 0.0344(15) Uani 1 1 d . . . . .
C38 C 0.6108(11) 0.9524(2) 0.1247(3) 0.0426(17) Uani 1 1 d . . . . .
H38 H 0.610341 0.976791 0.146282 0.051 Uiso 1 1 calc R . . . .
C48 C 0.4790(12) 0.6093(3) 0.1474(3) 0.0463(18) Uani 1 1 d . . . . .
H48 H 0.469611 0.589919 0.173033 0.056 Uiso 1 1 calc R . . . .
C64 C 0.4639(10) 0.1044(2) 0.0577(2) 0.0377(16) Uani 1 1 d . . . . .
H64 H 0.488220 0.112024 0.027544 0.045 Uiso 1 1 calc R . . . .
C30 C -0.0387(10) 0.7143(2) -0.0125(2) 0.0373(16) Uani 1 1 d . . . . .
H30 H -0.054874 0.741598 -0.030473 0.045 Uiso 1 1 calc R . . . .
C53 C 0.4597(10) 0.3862(3) 0.1403(3) 0.0409(17) Uani 1 1 d . . . . .
H53 H 0.444036 0.395546 0.170485 0.049 Uiso 1 1 calc R . . . .
C37 C 0.5612(10) 0.9077(2) 0.1379(2) 0.0371(16) Uani 1 1 d . . . . .
H37 H 0.528473 0.902058 0.167763 0.044 Uiso 1 1 calc R . . . .
C52 C 0.4926(13) 0.4049(3) 0.0671(3) 0.053(2) Uani 1 1 d . . . . .
H52 H 0.500401 0.427882 0.044223 0.063 Uiso 1 1 calc R . . . .
C50 C 0.5036(11) 0.6656(2) 0.0747(2) 0.0408(17) Uani 1 1 d . . . . .
H50 H 0.513934 0.684344 0.048687 0.049 Uiso 1 1 calc R . . . .
C41 C 0.5603(11) 0.8712(2) 0.1062(2) 0.0377(16) Uani 1 1 d . . . . .
C39 C 0.6593(11) 0.9292(3) 0.0533(2) 0.0435(17) Uani 1 1 d . . . . .
H39 H 0.694699 0.936281 0.023922 0.052 Uiso 1 1 calc R . . . .
C51 C 0.5083(12) 0.3587(3) 0.0549(3) 0.0456(18) Uani 1 1 d . . . . .
H51 H 0.526115 0.350185 0.024646 0.055 Uiso 1 1 calc R . . . .
C49 C 0.5085(12) 0.6166(3) 0.0717(3) 0.0482(19) Uani 1 1 d . . . . .
H49 H 0.520184 0.602663 0.042986 0.058 Uiso 1 1 calc R . . . .
C40 C 0.6088(10) 0.8823(2) 0.0627(2) 0.0375(16) Uani 1 1 d . . . . .
H40 H 0.608067 0.859006 0.039864 0.045 Uiso 1 1 calc R . . . .
O1 O 0.254(2) 0.5054(5) 0.1034(4) 0.075(4) Uiso 0.5 1 d . U P . .
H1A H 0.321143 0.481230 0.105284 0.089 Uiso 0.5 1 d R . P . .
H1B H 0.323803 0.528900 0.106964 0.089 Uiso 0.5 1 d R . 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 C21 1.993(6) . ?
Pt1 C20 1.993(6) . ?
Pt1 C19 1.987(6) . ?
Pt1 C22 1.994(6) . ?
Pt2 C3 1.986(6) . ?
Pt2 C1 1.983(6) . ?
Pt2 C4 1.987(6) 1_655 ?
Pt2 C2 1.976(6) . ?
Fe2 N6 2.005(5) 4_675 ?
Fe2 N8 1.946(5) 2_655 ?
Fe2 N12 2.001(5) 4_676 ?
Fe2 N2 1.943(5) 1_655 ?
Fe2 N9 1.940(5) 2_755 ?
Fe2 N1 1.949(5) . ?
Fe1 N5 2.008(5) . ?
Fe1 N4 1.948(5) . ?
Fe1 N3 1.929(5) . ?
Fe1 N11 1.998(5) . ?
Fe1 N10 1.955(5) 1_455 ?
Fe1 N7 1.943(6) . ?
S1 C13 1.744(6) . ?
S1 C10 1.739(6) . ?
S4 C59 1.729(7) . ?
S4 C56 1.737(7) . ?
S2 C31 1.733(6) . ?
S2 C28 1.739(6) . ?
S3 C45 1.745(7) . ?
S3 C42 1.722(8) . ?
N5 C6 1.360(8) . ?
N5 C7 1.343(7) . ?
N4 C4 1.150(8) . ?
N3 C3 1.160(8) . ?
N11 C25 1.357(7) . ?
N11 C24 1.358(7) . ?
N10 C22 1.155(8) . ?
N7 C19 1.147(8) . ?
N6 C16 1.352(8) . ?
N6 C17 1.364(8) . ?
N8 C20 1.161(8) . ?
N12 C34 1.353(7) . ?
N12 C35 1.350(8) . ?
N2 C2 1.160(8) . ?
C21 N9 1.145(8) . ?
C1 N1 1.154(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.376(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.373(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.358(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.368(9) . ?
C9 C5 1.397(9) . ?
C9 C8 1.412(8) . ?
C9 C10 1.464(9) . ?
C32 C36 1.411(9) . ?
C32 C33 1.386(9) . ?
C32 C31 1.474(9) . ?
C27 C23 1.399(9) . ?
C27 C28 1.461(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.355(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(9) . ?
C45 C44 1.367(10) . ?
C45 C46 1.476(9) . ?
C5 H5 0.9500 . ?
C36 H36 0.9500 . ?
N16 C63 1.329(9) . ?
N16 C62 1.330(9) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C14 C15 1.403(8) . ?
C14 C13 1.437(9) . ?
C14 C18 1.418(8) . ?
C15 H15 0.9500 . ?
C59 C58 1.370(9) . ?
C59 C60 1.484(9) . ?
C31 C30 1.370(9) . ?
C56 C55 1.493(9) . ?
C56 C57 1.333(10) . ?
C8 H8 0.9500 . ?
C28 C29 1.377(9) . ?
C42 C43 1.375(10) . ?
C42 C41 1.463(10) . ?
N13 C38 1.352(9) . ?
N13 C39 1.304(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(10) . ?
N15 C53 1.341(10) . ?
N15 C52 1.335(10) . ?
C55 C54 1.369(9) . ?
C55 C51 1.406(10) . ?
C13 C12 1.390(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.422(9) . ?
C10 C11 1.380(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(9) . ?
C43 H43 0.9500 . ?
C58 H58 0.9500 . ?
C46 C47 1.384(10) . ?
C46 C50 1.373(10) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.385(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.404(10) . ?
N14 C48 1.331(10) . ?
N14 C49 1.336(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(10) . ?
C61 C60 1.385(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.380(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(9) . ?
C62 H62 0.9500 . ?
C60 C64 1.384(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.392(10) . ?
C48 H48 0.9500 . ?
C64 H64 0.9500 . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C37 H37 0.9500 . ?
C37 C41 1.407(9) . ?
C52 H52 0.9500 . ?
C52 C51 1.382(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.406(10) . ?
C41 C40 1.402(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.425(10) . ?
C51 H51 0.9500 . ?
C49 H49 0.9500 . ?
C40 H40 0.9500 . ?
O1 H1A 0.8396 . ?
O1 H1B 0.8391 . ?

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
C21 Pt1 C22 90.2(2) . . ?
C20 Pt1 C21 90.1(2) . . ?
C20 Pt1 C22 177.2(2) . . ?
C19 Pt1 C21 179.1(2) . . ?
C19 Pt1 C20 89.7(2) . . ?
C19 Pt1 C22 89.9(2) . . ?
C3 Pt2 C4 89.5(2) . 1_655 ?
C1 Pt2 C3 177.8(2) . . ?
C1 Pt2 C4 91.1(2) . 1_655 ?
C2 Pt2 C3 90.0(2) . . ?
C2 Pt2 C1 89.3(2) . . ?
C2 Pt2 C4 178.6(2) . 1_655 ?
N8 Fe2 N6 89.8(2) 2_655 4_675 ?
N8 Fe2 N12 92.5(2) 2_655 4_676 ?
N8 Fe2 N1 90.2(2) 2_655 . ?
N12 Fe2 N6 177.7(2) 4_676 4_675 ?
N2 Fe2 N6 89.9(2) 1_655 4_675 ?
N2 Fe2 N8 179.6(2) 1_655 2_655 ?
N2 Fe2 N12 87.8(2) 1_655 4_676 ?
N2 Fe2 N1 90.2(2) 1_655 . ?
N9 Fe2 N6 88.0(2) 2_755 4_675 ?
N9 Fe2 N8 89.7(2) 2_755 2_655 ?
N9 Fe2 N12 91.6(2) 2_755 4_676 ?
N9 Fe2 N2 89.9(2) 2_755 1_655 ?
N9 Fe2 N1 179.3(2) 2_755 . ?
N1 Fe2 N6 92.7(2) . 4_675 ?
N1 Fe2 N12 87.7(2) . 4_676 ?
N4 Fe1 N5 91.1(2) . . ?
N4 Fe1 N11 88.9(2) . . ?
N4 Fe1 N10 91.0(2) . 1_455 ?
N3 Fe1 N5 88.9(2) . . ?
N3 Fe1 N4 90.0(2) . . ?
N3 Fe1 N11 88.3(2) . . ?
N3 Fe1 N10 178.5(2) . 1_455 ?
N3 Fe1 N7 90.2(2) . . ?
N11 Fe1 N5 177.2(2) . . ?
N10 Fe1 N5 92.2(2) 1_455 . ?
N10 Fe1 N11 90.6(2) 1_455 . ?
N7 Fe1 N5 90.4(2) . . ?
N7 Fe1 N4 178.5(2) . . ?
N7 Fe1 N11 89.7(2) . . ?
N7 Fe1 N10 88.8(2) . 1_455 ?
C10 S1 C13 93.0(3) . . ?
C59 S4 C56 91.5(3) . . ?
C31 S2 C28 92.3(3) . . ?
C42 S3 C45 92.1(4) . . ?
C6 N5 Fe1 121.9(4) . . ?
C7 N5 Fe1 121.9(4) . . ?
C7 N5 C6 116.2(5) . . ?
C4 N4 Fe1 173.8(5) . . ?
C3 N3 Fe1 173.6(5) . . ?
C25 N11 Fe1 123.6(4) . . ?
C25 N11 C24 115.5(5) . . ?
C24 N11 Fe1 121.0(4) . . ?
C22 N10 Fe1 178.1(5) . 1_655 ?
C19 N7 Fe1 177.8(5) . . ?
C16 N6 Fe2 123.1(4) . 4_476 ?
C16 N6 C17 115.4(5) . . ?
C17 N6 Fe2 121.1(4) . 4_476 ?
C20 N8 Fe2 177.1(5) . 2_645 ?
C34 N12 Fe2 119.7(4) . 4_475 ?
C35 N12 Fe2 123.8(4) . 4_475 ?
C35 N12 C34 116.5(5) . . ?
N3 C3 Pt2 174.4(5) . . ?
C2 N2 Fe2 174.8(5) . 1_455 ?
N9 C21 Pt1 174.3(5) . . ?
C21 N9 Fe2 169.1(5) . 2_745 ?
N8 C20 Pt1 176.0(5) . . ?
N1 C1 Pt2 177.8(6) . . ?
N4 C4 Pt2 178.1(6) . 1_455 ?
N7 C19 Pt1 178.8(6) . . ?
C1 N1 Fe2 167.1(5) . . ?
N2 C2 Pt2 179.8(6) . . ?
N10 C22 Pt1 175.9(5) . . ?
N11 C25 H25 118.1 . . ?
N11 C25 C26 123.9(6) . . ?
C26 C25 H25 118.1 . . ?
N5 C6 H6 118.3 . . ?
N5 C6 C5 123.4(6) . . ?
C5 C6 H6 118.3 . . ?
N5 C7 H7 118.0 . . ?
N5 C7 C8 124.0(6) . . ?
C8 C7 H7 118.0 . . ?
N12 C34 H34 118.8 . . ?
N12 C34 C33 122.5(6) . . ?
C33 C34 H34 118.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
N11 C24 H24 118.1 . . ?
N11 C24 C23 123.8(6) . . ?
C23 C24 H24 118.1 . . ?
N6 C16 H16 118.1 . . ?
N6 C16 C15 123.9(6) . . ?
C15 C16 H16 118.1 . . ?
C5 C9 C8 115.9(6) . . ?
C5 C9 C10 124.2(5) . . ?
C8 C9 C10 119.8(5) . . ?
C36 C32 C31 122.6(5) . . ?
C33 C32 C36 116.6(6) . . ?
C33 C32 C31 120.8(6) . . ?
C26 C27 C23 116.5(6) . . ?
C26 C27 C28 123.0(6) . . ?
C23 C27 C28 120.5(6) . . ?
N6 C17 H17 118.2 . . ?
C18 C17 N6 123.7(5) . . ?
C18 C17 H17 118.2 . . ?
N12 C35 H35 117.8 . . ?
N12 C35 C36 124.4(6) . . ?
C36 C35 H35 117.8 . . ?
C44 C45 S3 108.9(5) . . ?
C44 C45 C46 128.5(7) . . ?
C46 C45 S3 122.6(6) . . ?
C6 C5 C9 120.3(6) . . ?
C6 C5 H5 119.8 . . ?
C9 C5 H5 119.8 . . ?
C32 C36 H36 120.7 . . ?
C35 C36 C32 118.6(6) . . ?
C35 C36 H36 120.7 . . ?
C63 N16 C62 116.4(6) . . ?
C24 C23 C27 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C27 C23 H23 119.7 . . ?
C34 C33 C32 121.4(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C15 C14 C13 125.1(6) . . ?
C15 C14 C18 114.3(6) . . ?
C18 C14 C13 120.6(5) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C58 C59 S4 110.8(5) . . ?
C58 C59 C60 128.9(6) . . ?
C60 C59 S4 120.3(5) . . ?
C32 C31 S2 122.2(5) . . ?
C30 C31 S2 110.8(5) . . ?
C30 C31 C32 127.0(6) . . ?
C55 C56 S4 118.4(5) . . ?
C57 C56 S4 111.5(5) . . ?
C57 C56 C55 130.1(6) . . ?
C7 C8 C9 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C27 C28 S2 122.1(5) . . ?
C29 C28 S2 109.6(5) . . ?
C29 C28 C27 128.3(6) . . ?
C43 C42 S3 110.9(5) . . ?
C43 C42 C41 126.6(7) . . ?
C41 C42 S3 122.5(6) . . ?
C39 N13 C38 117.7(6) . . ?
C45 C44 H44 122.3 . . ?
C45 C44 C43 115.4(7) . . ?
C43 C44 H44 122.3 . . ?
C52 N15 C53 116.0(6) . . ?
C54 C55 C56 122.5(6) . . ?
C54 C55 C51 117.8(6) . . ?
C51 C55 C56 119.7(6) . . ?
C14 C13 S1 124.1(5) . . ?
C12 C13 S1 108.9(5) . . ?
C12 C13 C14 127.0(6) . . ?
C56 C57 H57 123.2 . . ?
C56 C57 C58 113.7(6) . . ?
C58 C57 H57 123.2 . . ?
C9 C10 S1 123.2(5) . . ?
C11 C10 S1 110.0(5) . . ?
C11 C10 C9 126.8(6) . . ?
C10 C11 H11 123.2 . . ?
C10 C11 C12 113.6(5) . . ?
C12 C11 H11 123.2 . . ?
C42 C43 C44 112.5(7) . . ?
C42 C43 H43 123.7 . . ?
C44 C43 H43 123.7 . . ?
C59 C58 C57 112.6(6) . . ?
C59 C58 H58 123.7 . . ?
C57 C58 H58 123.7 . . ?
C47 C46 C45 118.5(7) . . ?
C50 C46 C45 122.6(7) . . ?
C50 C46 C47 118.8(7) . . ?
C17 C18 C14 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C14 C18 H18 119.3 . . ?
C13 C12 C11 114.6(5) . . ?
C13 C12 H12 122.7 . . ?
C11 C12 H12 122.7 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.5(7) . . ?
C48 C47 H47 120.7 . . ?
N16 C63 H63 117.8 . . ?
N16 C63 C64 124.4(6) . . ?
C64 C63 H63 117.8 . . ?
C48 N14 C49 117.8(7) . . ?
C62 C61 H61 120.3 . . ?
C62 C61 C60 119.4(7) . . ?
C60 C61 H61 120.3 . . ?
C55 C54 H54 120.3 . . ?
C55 C54 C53 119.5(7) . . ?
C53 C54 H54 120.3 . . ?
C28 C29 H29 122.9 . . ?
C28 C29 C30 114.3(6) . . ?
C30 C29 H29 122.9 . . ?
N16 C62 C61 123.8(7) . . ?
N16 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
C61 C60 C59 123.0(6) . . ?
C64 C60 C59 119.0(6) . . ?
C64 C60 C61 118.1(6) . . ?
N13 C38 H38 118.1 . . ?
N13 C38 C37 123.7(7) . . ?
C37 C38 H38 118.1 . . ?
C47 C48 H48 118.2 . . ?
N14 C48 C47 123.6(7) . . ?
N14 C48 H48 118.2 . . ?
C63 C64 H64 121.1 . . ?
C60 C64 C63 117.7(6) . . ?
C60 C64 H64 121.1 . . ?
C31 C30 C29 113.0(6) . . ?
C31 C30 H30 123.5 . . ?
C29 C30 H30 123.5 . . ?
N15 C53 C54 124.1(7) . . ?
N15 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C38 C37 H37 120.6 . . ?
C38 C37 C41 118.8(7) . . ?
C41 C37 H37 120.6 . . ?
N15 C52 H52 117.8 . . ?
N15 C52 C51 124.4(7) . . ?
C51 C52 H52 117.8 . . ?
C46 C50 H50 120.5 . . ?
C46 C50 C49 118.9(7) . . ?
C49 C50 H50 120.5 . . ?
C37 C41 C42 121.7(7) . . ?
C40 C41 C42 120.9(6) . . ?
C40 C41 C37 117.3(6) . . ?
N13 C39 H39 118.2 . . ?
N13 C39 C40 123.6(7) . . ?
C40 C39 H39 118.2 . . ?
C55 C51 H51 120.8 . . ?
C52 C51 C55 118.3(7) . . ?
C52 C51 H51 120.8 . . ?
N14 C49 C50 122.3(8) . . ?
N14 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C41 C40 C39 118.7(7) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
H1A O1 H1B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C16 C15 171.1(5) 4_476 . . . ?
Fe2 N6 C17 C18 -171.1(5) 4_476 . . . ?
Fe2 N12 C34 C33 177.4(5) 4_475 . . . ?
Fe2 N12 C35 C36 -177.4(5) 4_475 . . . ?
Fe1 N5 C6 C5 -180.0(5) . . . . ?
Fe1 N5 C7 C8 178.2(5) . . . . ?
Fe1 N11 C25 C26 -177.2(5) . . . . ?
Fe1 N11 C24 C23 178.1(5) . . . . ?
S1 C13 C12 C11 -1.6(8) . . . . ?
S1 C10 C11 C12 1.3(7) . . . . ?
S4 C59 C58 C57 1.0(8) . . . . ?
S4 C59 C60 C61 -19.1(10) . . . . ?
S4 C59 C60 C64 160.3(6) . . . . ?
S4 C56 C55 C54 19.8(9) . . . . ?
S4 C56 C55 C51 -161.8(6) . . . . ?
S4 C56 C57 C58 -1.0(8) . . . . ?
S2 C31 C30 C29 0.7(8) . . . . ?
S2 C28 C29 C30 0.0(8) . . . . ?
S3 C45 C44 C43 -3.4(8) . . . . ?
S3 C45 C46 C47 155.6(6) . . . . ?
S3 C45 C46 C50 -23.8(10) . . . . ?
S3 C42 C43 C44 -0.5(8) . . . . ?
S3 C42 C41 C37 -163.3(6) . . . . ?
S3 C42 C41 C40 14.5(10) . . . . ?
N5 C6 C5 C9 2.4(10) . . . . ?
N5 C7 C8 C9 1.1(10) . . . . ?
N11 C25 C26 C27 -1.0(10) . . . . ?
N11 C24 C23 C27 -0.7(10) . . . . ?
N6 C16 C15 C14 0.3(11) . . . . ?
N6 C17 C18 C14 -0.5(10) . . . . ?
N12 C34 C33 C32 -0.1(10) . . . . ?
N12 C35 C36 C32 0.4(10) . . . . ?
C25 N11 C24 C23 -1.3(9) . . . . ?
C25 C26 C27 C23 -1.1(10) . . . . ?
C25 C26 C27 C28 -179.1(6) . . . . ?
C6 N5 C7 C8 -1.1(9) . . . . ?
C7 N5 C6 C5 -0.7(9) . . . . ?
C34 N12 C35 C36 0.8(9) . . . . ?
C26 C27 C23 C24 1.9(10) . . . . ?
C26 C27 C28 S2 -8.1(9) . . . . ?
C26 C27 C28 C29 172.0(7) . . . . ?
C24 N11 C25 C26 2.2(10) . . . . ?
C16 N6 C17 C18 2.2(9) . . . . ?
C9 C10 C11 C12 -179.3(6) . . . . ?
C32 C31 C30 C29 -179.5(7) . . . . ?
C27 C28 C29 C30 179.9(7) . . . . ?
C17 N6 C16 C15 -2.0(10) . . . . ?
C35 N12 C34 C33 -1.0(9) . . . . ?
C45 S3 C42 C43 -1.2(6) . . . . ?
C45 S3 C42 C41 -179.5(6) . . . . ?
C45 C44 C43 C42 2.6(9) . . . . ?
C45 C46 C47 C48 179.3(7) . . . . ?
C45 C46 C50 C49 -179.3(7) . . . . ?
C5 C9 C8 C7 0.6(9) . . . . ?
C5 C9 C10 S1 7.7(9) . . . . ?
C5 C9 C10 C11 -171.7(7) . . . . ?
C36 C32 C33 C34 1.2(9) . . . . ?
C36 C32 C31 S2 8.5(9) . . . . ?
C36 C32 C31 C30 -171.3(7) . . . . ?
N16 C63 C64 C60 1.0(11) . . . . ?
C23 C27 C28 S2 174.0(5) . . . . ?
C23 C27 C28 C29 -5.9(11) . . . . ?
C33 C32 C36 C35 -1.4(9) . . . . ?
C33 C32 C31 S2 -172.5(5) . . . . ?
C33 C32 C31 C30 7.7(11) . . . . ?
C14 C13 C12 C11 174.3(6) . . . . ?
C15 C14 C13 S1 -11.2(10) . . . . ?
C15 C14 C13 C12 173.4(7) . . . . ?
C15 C14 C18 C17 -1.3(9) . . . . ?
C59 S4 C56 C55 179.4(6) . . . . ?
C59 S4 C56 C57 1.4(6) . . . . ?
C59 C60 C64 C63 -177.2(6) . . . . ?
C31 S2 C28 C27 -179.6(6) . . . . ?
C31 S2 C28 C29 0.3(6) . . . . ?
C31 C32 C36 C35 177.7(6) . . . . ?
C31 C32 C33 C34 -177.8(6) . . . . ?
C56 S4 C59 C58 -1.4(6) . . . . ?
C56 S4 C59 C60 -179.5(6) . . . . ?
C56 C55 C54 C53 179.0(6) . . . . ?
C56 C55 C51 C52 -179.2(7) . . . . ?
C56 C57 C58 C59 0.0(9) . . . . ?
C8 C9 C5 C6 -2.3(9) . . . . ?
C8 C9 C10 S1 -170.3(5) . . . . ?
C8 C9 C10 C11 10.4(10) . . . . ?
C28 S2 C31 C32 179.5(6) . . . . ?
C28 S2 C31 C30 -0.6(6) . . . . ?
C28 C27 C23 C24 -180.0(6) . . . . ?
C28 C29 C30 C31 -0.4(10) . . . . ?
C42 S3 C45 C44 2.6(6) . . . . ?
C42 S3 C45 C46 -176.0(6) . . . . ?
C42 C41 C40 C39 -176.7(7) . . . . ?
N13 C38 C37 C41 -0.3(11) . . . . ?
N13 C39 C40 C41 -1.4(11) . . . . ?
C44 C45 C46 C47 -22.7(11) . . . . ?
C44 C45 C46 C50 157.9(8) . . . . ?
N15 C52 C51 C55 -0.1(13) . . . . ?
C55 C56 C57 C58 -178.8(7) . . . . ?
C55 C54 C53 N15 0.3(11) . . . . ?
C13 S1 C10 C9 178.7(6) . . . . ?
C13 S1 C10 C11 -1.9(5) . . . . ?
C13 C14 C15 C16 179.0(7) . . . . ?
C13 C14 C18 C17 -179.0(6) . . . . ?
C57 C56 C55 C54 -162.5(8) . . . . ?
C57 C56 C55 C51 15.8(12) . . . . ?
C10 S1 C13 C14 -174.1(6) . . . . ?
C10 S1 C13 C12 2.0(5) . . . . ?
C10 C9 C5 C6 179.7(6) . . . . ?
C10 C9 C8 C7 178.8(6) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C43 C42 C41 C37 18.6(12) . . . . ?
C43 C42 C41 C40 -163.5(8) . . . . ?
C58 C59 C60 C61 163.1(8) . . . . ?
C58 C59 C60 C64 -17.5(11) . . . . ?
C46 C45 C44 C43 175.1(7) . . . . ?
C46 C47 C48 N14 1.0(12) . . . . ?
C46 C50 C49 N14 -1.0(12) . . . . ?
C18 C14 C15 C16 1.4(10) . . . . ?
C18 C14 C13 S1 166.2(5) . . . . ?
C18 C14 C13 C12 -9.1(11) . . . . ?
C47 C46 C50 C49 1.3(11) . . . . ?
C63 N16 C62 C61 2.0(11) . . . . ?
C61 C60 C64 C63 2.3(10) . . . . ?
C54 C55 C51 C52 -0.7(11) . . . . ?
C62 N16 C63 C64 -3.2(11) . . . . ?
C62 C61 C60 C59 176.1(6) . . . . ?
C62 C61 C60 C64 -3.4(11) . . . . ?
C60 C59 C58 C57 179.0(7) . . . . ?
C60 C61 C62 N16 1.2(11) . . . . ?
C38 N13 C39 C40 0.7(11) . . . . ?
C38 C37 C41 C42 177.5(7) . . . . ?
C38 C37 C41 C40 -0.4(10) . . . . ?
C48 N14 C49 C50 0.6(12) . . . . ?
C53 N15 C52 C51 1.0(13) . . . . ?
C37 C41 C40 C39 1.2(11) . . . . ?
C52 N15 C53 C54 -1.1(12) . . . . ?
C50 C46 C47 C48 -1.3(11) . . . . ?
C41 C42 C43 C44 177.8(7) . . . . ?
C39 N13 C38 C37 0.2(11) . . . . ?
C51 C55 C54 C53 0.6(11) . . . . ?
C49 N14 C48 C47 -0.6(12) . . . . ?

_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 -0.128 0.000 0.500 175.4 83.9 ?
2 -0.465 0.500 0.000 175.4 83.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_b180K
_database_code_depnum_ccdc_archive 'CCDC 2088657'
loop_
_audit_author_name
_audit_author_address
'KaiTing Lian'
;School,of,Chemistry,Sun,YatSen,University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_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         
'C36 H20 Fe2 N12 Pt2 S2, 2(C14 H10 N2 S), 0.5(H2 O)'
_chemical_formula_sum            'C64 H41 Fe2 N16 O0.50 Pt2 S4'
_chemical_formula_weight         1672.25
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.2864(4)
_cell_length_b                   28.9521(15)
_cell_length_c                   29.9614(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.435(2)
_cell_angle_gamma                90
_cell_volume                     6292.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    5.073
_exptl_absorpt_correction_T_max  0.0195
_exptl_absorpt_correction_T_min  0.0056
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1845 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.2872.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            116856
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         0.980
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10890
_reflns_number_total             12831
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.013
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.131
_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     802
_refine_ls_number_reflns         12831
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+28.9485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C7(H7), C34(H34), C26(H26), C24(H24), C16(H16), C17(H17),
 C35(H35), C5(H5), C36(H36), C23(H23), C33(H33), C15(H15), C8(H8), C44(H44),
 C57(H57), C11(H11), C43(H43), C58(H58), C18(H18), C12(H12), C47(H47), C63(H63),
  C61(H61), C54(H54), C29(H29), C62(H62), C38(H38), C48(H48), C64(H64),
 C30(H30), C53(H53), C37(H37), C52(H52), C50(H50), C39(H39), C51(H51), C49(H49),
  C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.50338(3) 0.50717(2) 0.23862(2) 0.02803(7) Uani 1 1 d . . . . .
Pt2 Pt 0.51520(3) 0.74801(2) 0.26987(2) 0.02836(7) Uani 1 1 d . . . . .
Fe2 Fe 1.00829(11) 0.87818(3) 0.26738(3) 0.02702(17) Uani 1 1 d . . . . .
Fe1 Fe 0.01551(11) 0.62679(3) 0.26546(3) 0.02795(17) Uani 1 1 d . . . . .
S1 S 0.0512(3) 0.62532(6) 0.51370(6) 0.0427(4) Uani 1 1 d . . . . .
S4 S 0.4318(3) 0.23317(6) 0.11024(6) 0.0494(4) Uani 1 1 d . . . . .
S2 S 0.0037(3) 0.63395(6) 0.01940(6) 0.0479(4) Uani 1 1 d . . . . .
S3 S 0.5698(3) 0.77742(7) 0.08844(7) 0.0560(5) Uani 1 1 d . . . . .
N5 N 0.0399(7) 0.61465(16) 0.33176(17) 0.0305(11) Uani 1 1 d . . . . .
N4 N -0.1755(7) 0.67223(16) 0.27207(17) 0.0309(11) Uani 1 1 d . . . . .
N3 N 0.2051(7) 0.67359(17) 0.27467(17) 0.0318(11) Uani 1 1 d . . . . .
N11 N -0.0028(7) 0.64045(17) 0.19989(18) 0.0336(11) Uani 1 1 d . . . . .
N10 N 0.8257(6) 0.57945(16) 0.25425(17) 0.0299(11) Uani 1 1 d . . . . .
N7 N 0.2054(6) 0.58157(16) 0.25728(17) 0.0303(11) Uani 1 1 d . . . . .
N6 N 0.0222(7) 0.60927(18) 0.69408(18) 0.0366(12) Uani 1 1 d . . . . .
N8 N 0.1952(7) 0.43125(17) 0.23067(18) 0.0356(12) Uani 1 1 d . . . . .
N12 N 0.0118(7) 0.63850(18) -0.16060(18) 0.0374(12) Uani 1 1 d . . . . .
C3 C 0.3227(8) 0.70088(19) 0.2756(2) 0.0306(13) Uani 1 1 d . . . . .
N2 N 0.2125(7) 0.82506(17) 0.26336(18) 0.0349(12) Uani 1 1 d . . . . .
C21 C 0.6831(8) 0.4584(2) 0.2250(2) 0.0317(13) Uani 1 1 d . . . . .
N9 N 0.7841(7) 0.42958(18) 0.21927(19) 0.0357(12) Uani 1 1 d . . . . .
C20 C 0.3042(8) 0.4600(2) 0.2328(2) 0.0314(13) Uani 1 1 d . . . . .
C1 C 0.6991(8) 0.7965(2) 0.2606(2) 0.0327(13) Uani 1 1 d . . . . .
C4 C -0.2889(8) 0.6997(2) 0.2724(2) 0.0304(12) Uani 1 1 d . . . . .
C19 C 0.3184(8) 0.55475(19) 0.2514(2) 0.0295(12) Uani 1 1 d . . . . .
N1 N 0.8012(7) 0.82619(17) 0.25468(19) 0.0366(12) Uani 1 1 d . . . . .
C2 C 0.3225(8) 0.79640(19) 0.2663(2) 0.0281(12) Uani 1 1 d . . . . .
C22 C 0.7083(8) 0.55294(19) 0.2476(2) 0.0280(12) Uani 1 1 d . . . . .
C25 C -0.0067(9) 0.6073(2) 0.1682(2) 0.0387(15) Uani 1 1 d . . . . .
H25 H -0.007372 0.575909 0.177367 0.046 Uiso 1 1 calc R . . . .
C6 C 0.0263(8) 0.6481(2) 0.3618(2) 0.0335(13) Uani 1 1 d . . . . .
H6 H 0.002928 0.678674 0.351114 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0732(8) 0.5718(2) 0.3483(2) 0.0340(13) Uani 1 1 d . . . . .
H7 H 0.081957 0.547209 0.327668 0.041 Uiso 1 1 calc R . . . .
C34 C 0.0118(9) 0.6828(2) -0.1465(2) 0.0375(14) Uani 1 1 d . . . . .
H34 H 0.015744 0.706466 -0.168370 0.045 Uiso 1 1 calc R . . . .
C26 C -0.0097(9) 0.6171(2) 0.1223(2) 0.0412(15) Uani 1 1 d . . . . .
H26 H -0.009099 0.592548 0.101278 0.049 Uiso 1 1 calc R . . . .
C24 C -0.0090(8) 0.6851(2) 0.1848(2) 0.0339(13) Uani 1 1 d . . . . .
H24 H -0.010402 0.709152 0.206391 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0028(9) 0.6441(2) 0.6640(2) 0.0405(15) Uani 1 1 d . . . . .
H16 H -0.030799 0.673774 0.674000 0.049 Uiso 1 1 calc R . . . .
C9 C 0.0782(9) 0.5968(2) 0.4248(2) 0.0362(14) Uani 1 1 d . . . . .
C32 C -0.0017(9) 0.6618(2) -0.0702(2) 0.0401(15) Uani 1 1 d . . . . .
C27 C -0.0137(9) 0.6631(2) 0.1075(2) 0.0388(15) Uani 1 1 d . . . . .
C17 C 0.0705(9) 0.5684(2) 0.6788(2) 0.0399(15) Uani 1 1 d . . . . .
H17 H 0.083518 0.543507 0.699540 0.048 Uiso 1 1 calc R . . . .
C35 C 0.0091(10) 0.6064(2) -0.1291(2) 0.0430(16) Uani 1 1 d . . . . .
H35 H 0.011899 0.574957 -0.138091 0.052 Uiso 1 1 calc R . . . .
C45 C 0.4806(10) 0.7387(3) 0.1244(3) 0.0524(18) Uani 1 1 d . . . . .
C5 C 0.0443(9) 0.6411(2) 0.4073(2) 0.0386(15) Uani 1 1 d . . . . .
H5 H 0.033646 0.666406 0.427078 0.046 Uiso 1 1 calc R . . . .
C36 C 0.0024(10) 0.6155(2) -0.0840(2) 0.0458(17) Uani 1 1 d . . . . .
H36 H 0.000559 0.591070 -0.062876 0.055 Uiso 1 1 calc R . . . .
N16 N 0.3884(8) 0.0476(2) 0.1094(2) 0.0529(16) Uani 1 1 d . . . . .
C23 C -0.0132(9) 0.6971(2) 0.1408(2) 0.0379(14) Uani 1 1 d . . . . .
H23 H -0.015719 0.728832 0.132568 0.045 Uiso 1 1 calc R . . . .
C33 C 0.0063(9) 0.6956(2) -0.1029(2) 0.0393(15) Uani 1 1 d . . . . .
H33 H 0.007936 0.727360 -0.094857 0.047 Uiso 1 1 calc R . . . .
C14 C 0.0822(9) 0.5953(2) 0.6031(2) 0.0379(14) Uani 1 1 d . . . . .
C15 C 0.0298(10) 0.6383(2) 0.6191(2) 0.0417(15) Uani 1 1 d . . . . .
H15 H 0.012479 0.663690 0.599025 0.050 Uiso 1 1 calc R . . . .
C59 C 0.4921(9) 0.1882(2) 0.0763(2) 0.0440(16) Uani 1 1 d . . . . .
C31 C -0.0098(9) 0.6745(2) -0.0229(2) 0.0407(15) Uani 1 1 d . . . . .
C56 C 0.5084(10) 0.2746(3) 0.0747(3) 0.0486(17) Uani 1 1 d . . . . .
C8 C 0.0949(9) 0.5617(2) 0.3931(2) 0.0365(14) Uani 1 1 d . . . . .
H8 H 0.121428 0.530969 0.402788 0.044 Uiso 1 1 calc R . . . .
C28 C -0.0156(9) 0.6751(2) 0.0601(2) 0.0405(15) Uani 1 1 d . . . . .
C42 C 0.5184(10) 0.8246(3) 0.1200(3) 0.0508(18) Uani 1 1 d . . . . .
N13 N 0.6625(9) 0.9619(2) 0.0833(2) 0.0552(16) Uani 1 1 d . . . . .
C44 C 0.4084(11) 0.7640(3) 0.1587(3) 0.056(2) Uani 1 1 d . . . . .
H44 H 0.346710 0.749941 0.181729 0.068 Uiso 1 1 calc R . . . .
N15 N 0.4719(10) 0.4182(2) 0.1053(3) 0.068(2) Uani 1 1 d . . . . .
C55 C 0.4939(10) 0.3244(2) 0.0855(3) 0.0478(17) Uani 1 1 d . . . . .
C13 C 0.1081(9) 0.5858(2) 0.5567(2) 0.0374(14) Uani 1 1 d . . . . .
C57 C 0.5757(10) 0.2539(2) 0.0390(3) 0.0509(18) Uani 1 1 d . . . . .
H57 H 0.623439 0.270669 0.015466 0.061 Uiso 1 1 calc R . . . .
C10 C 0.1014(9) 0.5860(2) 0.4727(2) 0.0379(14) Uani 1 1 d . . . . .
C11 C 0.1627(10) 0.5455(2) 0.4925(2) 0.0436(16) Uani 1 1 d . . . . .
H11 H 0.200161 0.519695 0.476064 0.052 Uiso 1 1 calc R . . . .
C43 C 0.4347(11) 0.8108(3) 0.1561(3) 0.0545(19) Uani 1 1 d . . . . .
H43 H 0.397243 0.831758 0.177903 0.065 Uiso 1 1 calc R . . . .
C58 C 0.5686(10) 0.2056(2) 0.0399(3) 0.0493(17) Uani 1 1 d . . . . .
H58 H 0.612906 0.186646 0.017383 0.059 Uiso 1 1 calc R . . . .
C46 C 0.4840(10) 0.6888(3) 0.1190(3) 0.0494(18) Uani 1 1 d . . . . .
C18 C 0.1025(9) 0.5597(2) 0.6356(2) 0.0399(15) Uani 1 1 d . . . . .
H18 H 0.138577 0.529617 0.627216 0.048 Uiso 1 1 calc R . . . .
C12 C 0.1650(9) 0.5456(2) 0.5390(2) 0.0429(16) Uani 1 1 d . . . . .
H12 H 0.203272 0.519705 0.556904 0.051 Uiso 1 1 calc R . . . .
C47 C 0.4753(11) 0.6597(3) 0.1556(3) 0.0558(19) Uani 1 1 d . . . . .
H47 H 0.467861 0.672096 0.184679 0.067 Uiso 1 1 calc R . . . .
C63 C 0.4272(11) 0.0603(3) 0.0689(3) 0.0542(19) Uani 1 1 d . . . . .
H63 H 0.430417 0.037072 0.046602 0.065 Uiso 1 1 calc R . . . .
N14 N 0.4922(10) 0.5921(2) 0.1098(3) 0.0653(19) Uani 1 1 d . . . . .
C61 C 0.4299(10) 0.1263(3) 0.1315(3) 0.0503(18) Uani 1 1 d . . . . .
H61 H 0.434443 0.148429 0.155036 0.060 Uiso 1 1 calc R . . . .
C54 C 0.4697(10) 0.3396(2) 0.1284(3) 0.0478(17) Uani 1 1 d . . . . .
H54 H 0.459855 0.318120 0.152066 0.057 Uiso 1 1 calc R . . . .
C29 C -0.0345(11) 0.7175(3) 0.0414(3) 0.0540(19) Uani 1 1 d . . . . .
H29 H -0.048373 0.744773 0.058402 0.065 Uiso 1 1 calc R . . . .
C62 C 0.3921(10) 0.0807(3) 0.1402(3) 0.0523(18) Uani 1 1 d . . . . .
H62 H 0.367357 0.072531 0.169785 0.063 Uiso 1 1 calc R . . . .
C60 C 0.4611(9) 0.1398(2) 0.0888(2) 0.0423(16) Uani 1 1 d . . . . .
C38 C 0.6161(11) 0.9522(3) 0.1250(3) 0.059(2) Uani 1 1 d . . . . .
H38 H 0.616644 0.976677 0.146168 0.070 Uiso 1 1 calc R . . . .
C48 C 0.4776(12) 0.6128(3) 0.1492(3) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.468153 0.593589 0.174633 0.077 Uiso 1 1 calc R . . . .
C64 C 0.4631(10) 0.1051(3) 0.0571(3) 0.0488(17) Uani 1 1 d . . . . .
H64 H 0.489053 0.112209 0.027379 0.059 Uiso 1 1 calc R . . . .
C30 C -0.0319(12) 0.7179(3) -0.0054(3) 0.054(2) Uani 1 1 d . . . . .
H30 H -0.044073 0.745157 -0.023142 0.065 Uiso 1 1 calc R . . . .
C53 C 0.4601(11) 0.3863(3) 0.1363(3) 0.059(2) Uani 1 1 d . . . . .
H53 H 0.443996 0.396153 0.165918 0.071 Uiso 1 1 calc R . . . .
C37 C 0.5675(10) 0.9079(3) 0.1383(3) 0.056(2) Uani 1 1 d . . . . .
H37 H 0.537655 0.902552 0.168073 0.067 Uiso 1 1 calc R . . . .
C52 C 0.4939(14) 0.4037(3) 0.0640(4) 0.074(3) Uani 1 1 d . . . . .
H52 H 0.500854 0.426125 0.041107 0.089 Uiso 1 1 calc R . . . .
C50 C 0.5017(12) 0.6681(3) 0.0781(3) 0.060(2) Uani 1 1 d . . . . .
H50 H 0.510078 0.686521 0.052135 0.072 Uiso 1 1 calc R . . . .
C41 C 0.5633(10) 0.8717(3) 0.1076(3) 0.0471(17) Uani 1 1 d . . . . .
C39 C 0.6576(10) 0.9277(3) 0.0547(3) 0.0547(19) Uani 1 1 d . . . . .
H39 H 0.688956 0.933990 0.025205 0.066 Uiso 1 1 calc R . . . .
C51 C 0.5070(13) 0.3577(3) 0.0529(3) 0.066(2) Uani 1 1 d . . . . .
H51 H 0.524845 0.348953 0.023016 0.079 Uiso 1 1 calc R . . . .
C49 C 0.5073(13) 0.6198(3) 0.0752(3) 0.070(2) Uani 1 1 d . . . . .
H49 H 0.522602 0.606318 0.046881 0.083 Uiso 1 1 calc R . . . .
C40 C 0.6089(11) 0.8822(3) 0.0648(3) 0.0555(19) Uani 1 1 d . . . . .
H40 H 0.607224 0.858765 0.042513 0.067 Uiso 1 1 calc R . . . .
O1 O 0.281(3) 0.5061(4) 0.0985(6) 0.125(6) Uani 0.5 1 d . U P . .
H1A H 0.347995 0.481987 0.100366 0.150 Uiso 0.5 1 d R . P . .
H1B H 0.350645 0.529667 0.102046 0.150 Uiso 0.5 1 d R . 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 C21 1.994(6) . ?
Pt1 C20 1.989(6) . ?
Pt1 C19 1.990(6) . ?
Pt1 C22 1.995(6) . ?
Pt2 C3 1.976(6) . ?
Pt2 C1 1.979(6) . ?
Pt2 C4 1.995(6) 1_655 ?
Pt2 C2 1.979(6) . ?
Fe2 N6 2.238(5) 4_675 ?
Fe2 N8 2.140(5) 2_655 ?
Fe2 N12 2.209(6) 4_676 ?
Fe2 N2 2.151(5) 1_655 ?
Fe2 N9 2.133(5) 2_755 ?
Fe2 N1 2.140(5) . ?
Fe1 N5 2.009(5) . ?
Fe1 N4 1.939(5) . ?
Fe1 N3 1.936(5) . ?
Fe1 N11 1.996(5) . ?
Fe1 N10 1.954(5) 1_455 ?
Fe1 N7 1.937(5) . ?
S1 C13 1.743(7) . ?
S1 C10 1.739(6) . ?
S4 C59 1.734(7) . ?
S4 C56 1.730(8) . ?
S2 C31 1.724(7) . ?
S2 C28 1.720(7) . ?
S3 C45 1.725(8) . ?
S3 C42 1.723(8) . ?
N5 C6 1.333(8) . ?
N5 C7 1.349(7) . ?
N4 C4 1.147(7) . ?
N3 C3 1.164(7) . ?
N11 C25 1.349(8) . ?
N11 C24 1.369(8) . ?
N10 C22 1.153(7) . ?
N7 C19 1.157(7) . ?
N6 C16 1.350(8) . ?
N6 C17 1.327(8) . ?
N8 C20 1.148(7) . ?
N12 C34 1.350(8) . ?
N12 C35 1.327(9) . ?
N2 C2 1.151(7) . ?
C21 N9 1.136(8) . ?
C1 N1 1.161(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.373(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.365(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.363(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(9) . ?
C9 C5 1.398(9) . ?
C9 C8 1.403(9) . ?
C9 C10 1.462(9) . ?
C32 C36 1.404(9) . ?
C32 C33 1.390(9) . ?
C32 C31 1.471(9) . ?
C27 C23 1.403(9) . ?
C27 C28 1.459(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(10) . ?
C45 C44 1.404(11) . ?
C45 C46 1.456(11) . ?
C5 H5 0.9500 . ?
C36 H36 0.9500 . ?
N16 C63 1.325(10) . ?
N16 C62 1.329(10) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C14 C15 1.400(9) . ?
C14 C13 1.447(9) . ?
C14 C18 1.416(9) . ?
C15 H15 0.9500 . ?
C59 C58 1.365(10) . ?
C59 C60 1.474(10) . ?
C31 C30 1.375(10) . ?
C56 C55 1.482(10) . ?
C56 C57 1.359(10) . ?
C8 H8 0.9500 . ?
C28 C29 1.354(10) . ?
C42 C43 1.353(11) . ?
C42 C41 1.456(10) . ?
N13 C38 1.355(11) . ?
N13 C39 1.308(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.371(11) . ?
N15 C53 1.320(11) . ?
N15 C52 1.329(12) . ?
C55 C54 1.387(10) . ?
C55 C51 1.384(11) . ?
C13 C12 1.360(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.399(9) . ?
C10 C11 1.371(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(9) . ?
C43 H43 0.9500 . ?
C58 H58 0.9500 . ?
C46 C47 1.388(10) . ?
C46 C50 1.381(11) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.371(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(10) . ?
N14 C48 1.338(12) . ?
N14 C49 1.325(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(10) . ?
C61 C60 1.377(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.374(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(10) . ?
C62 H62 0.9500 . ?
C60 C64 1.384(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.400(11) . ?
C48 H48 0.9500 . ?
C64 H64 0.9500 . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C37 H37 0.9500 . ?
C37 C41 1.393(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.379(12) . ?
C50 H50 0.9500 . ?
C50 C49 1.401(11) . ?
C41 C40 1.390(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.405(11) . ?
C51 H51 0.9500 . ?
C49 H49 0.9500 . ?
C40 H40 0.9500 . ?
O1 H1A 0.8508 . ?
O1 H1B 0.8499 . ?

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
C21 Pt1 C22 90.0(2) . . ?
C20 Pt1 C21 89.1(2) . . ?
C20 Pt1 C19 89.5(2) . . ?
C20 Pt1 C22 176.9(2) . . ?
C19 Pt1 C21 178.4(2) . . ?
C19 Pt1 C22 91.5(2) . . ?
C3 Pt2 C1 176.4(3) . . ?
C3 Pt2 C4 91.3(2) . 1_655 ?
C3 Pt2 C2 89.3(2) . . ?
C1 Pt2 C4 90.7(2) . 1_655 ?
C1 Pt2 C2 88.6(2) . . ?
C2 Pt2 C4 178.9(3) . 1_655 ?
N8 Fe2 N6 90.4(2) 2_655 4_675 ?
N8 Fe2 N12 94.3(2) 2_655 4_676 ?
N8 Fe2 N2 178.3(2) 2_655 1_655 ?
N12 Fe2 N6 175.4(2) 4_676 4_675 ?
N2 Fe2 N6 88.0(2) 1_655 4_675 ?
N2 Fe2 N12 87.4(2) 1_655 4_676 ?
N9 Fe2 N6 88.5(2) 2_755 4_675 ?
N9 Fe2 N8 88.6(2) 2_755 2_655 ?
N9 Fe2 N12 91.5(2) 2_755 4_676 ?
N9 Fe2 N2 91.56(19) 2_755 1_655 ?
N9 Fe2 N1 179.3(2) 2_755 . ?
N1 Fe2 N6 92.1(2) . 4_675 ?
N1 Fe2 N8 91.8(2) . 2_655 ?
N1 Fe2 N12 87.9(2) . 4_676 ?
N1 Fe2 N2 88.11(19) . 1_655 ?
N4 Fe1 N5 90.8(2) . . ?
N4 Fe1 N11 89.1(2) . . ?
N4 Fe1 N10 89.4(2) . 1_455 ?
N3 Fe1 N5 89.2(2) . . ?
N3 Fe1 N4 91.2(2) . . ?
N3 Fe1 N11 89.0(2) . . ?
N3 Fe1 N10 178.3(2) . 1_455 ?
N3 Fe1 N7 89.0(2) . . ?
N11 Fe1 N5 178.2(2) . . ?
N10 Fe1 N5 92.4(2) 1_455 . ?
N10 Fe1 N11 89.4(2) 1_455 . ?
N7 Fe1 N5 90.5(2) . . ?
N7 Fe1 N4 178.6(2) . . ?
N7 Fe1 N11 89.5(2) . . ?
N7 Fe1 N10 90.4(2) . 1_455 ?
C10 S1 C13 92.4(3) . . ?
C56 S4 C59 92.6(4) . . ?
C28 S2 C31 92.7(3) . . ?
C42 S3 C45 93.3(4) . . ?
C6 N5 Fe1 122.4(4) . . ?
C6 N5 C7 116.2(6) . . ?
C7 N5 Fe1 121.4(4) . . ?
C4 N4 Fe1 174.6(5) . . ?
C3 N3 Fe1 172.9(5) . . ?
C25 N11 Fe1 123.2(4) . . ?
C25 N11 C24 116.3(6) . . ?
C24 N11 Fe1 120.5(4) . . ?
C22 N10 Fe1 177.1(5) . 1_655 ?
C19 N7 Fe1 178.5(5) . . ?
C16 N6 Fe2 121.5(4) . 4_476 ?
C17 N6 Fe2 121.4(4) . 4_476 ?
C17 N6 C16 116.7(6) . . ?
C20 N8 Fe2 175.2(5) . 2_645 ?
C34 N12 Fe2 120.8(4) . 4_475 ?
C35 N12 Fe2 122.9(5) . 4_475 ?
C35 N12 C34 116.3(6) . . ?
N3 C3 Pt2 173.6(6) . . ?
C2 N2 Fe2 172.4(5) . 1_455 ?
N9 C21 Pt1 176.4(6) . . ?
C21 N9 Fe2 160.5(5) . 2_745 ?
N8 C20 Pt1 176.5(6) . . ?
N1 C1 Pt2 177.3(5) . . ?
N4 C4 Pt2 177.3(5) . 1_455 ?
N7 C19 Pt1 176.8(5) . . ?
C1 N1 Fe2 160.9(5) . . ?
N2 C2 Pt2 178.2(6) . . ?
N10 C22 Pt1 177.8(5) . . ?
N11 C25 H25 118.5 . . ?
N11 C25 C26 123.0(6) . . ?
C26 C25 H25 118.5 . . ?
N5 C6 H6 118.1 . . ?
N5 C6 C5 123.8(6) . . ?
C5 C6 H6 118.1 . . ?
N5 C7 H7 118.1 . . ?
N5 C7 C8 123.9(6) . . ?
C8 C7 H7 118.1 . . ?
N12 C34 H34 118.0 . . ?
N12 C34 C33 124.0(6) . . ?
C33 C34 H34 118.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
N11 C24 H24 118.1 . . ?
C23 C24 N11 123.9(6) . . ?
C23 C24 H24 118.1 . . ?
N6 C16 H16 118.6 . . ?
N6 C16 C15 122.8(6) . . ?
C15 C16 H16 118.6 . . ?
C5 C9 C8 115.7(6) . . ?
C5 C9 C10 124.2(6) . . ?
C8 C9 C10 120.0(6) . . ?
C36 C32 C31 121.9(6) . . ?
C33 C32 C36 117.4(6) . . ?
C33 C32 C31 120.7(6) . . ?
C26 C27 C28 122.2(6) . . ?
C23 C27 C26 116.3(6) . . ?
C23 C27 C28 121.6(6) . . ?
N6 C17 H17 117.7 . . ?
N6 C17 C18 124.6(6) . . ?
C18 C17 H17 117.7 . . ?
N12 C35 H35 117.7 . . ?
N12 C35 C36 124.5(6) . . ?
C36 C35 H35 117.7 . . ?
C44 C45 S3 107.9(6) . . ?
C44 C45 C46 127.7(7) . . ?
C46 C45 S3 124.4(6) . . ?
C6 C5 C9 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C9 C5 H5 119.8 . . ?
C32 C36 H36 120.8 . . ?
C35 C36 C32 118.3(6) . . ?
C35 C36 H36 120.8 . . ?
C63 N16 C62 116.4(7) . . ?
C24 C23 C27 120.5(6) . . ?
C24 C23 H23 119.7 . . ?
C27 C23 H23 119.7 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C15 C14 C13 124.1(6) . . ?
C15 C14 C18 115.2(6) . . ?
C18 C14 C13 120.6(6) . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C58 C59 S4 109.7(5) . . ?
C58 C59 C60 129.6(7) . . ?
C60 C59 S4 120.7(5) . . ?
C32 C31 S2 122.1(5) . . ?
C30 C31 S2 110.1(5) . . ?
C30 C31 C32 127.7(6) . . ?
C55 C56 S4 120.4(6) . . ?
C57 C56 S4 109.8(6) . . ?
C57 C56 C55 129.8(7) . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C27 C28 S2 122.1(5) . . ?
C29 C28 S2 110.2(5) . . ?
C29 C28 C27 127.7(6) . . ?
C43 C42 S3 110.0(6) . . ?
C43 C42 C41 127.5(8) . . ?
C41 C42 S3 122.5(6) . . ?
C39 N13 C38 117.0(7) . . ?
C45 C44 H44 122.9 . . ?
C43 C44 C45 114.2(8) . . ?
C43 C44 H44 122.9 . . ?
C53 N15 C52 117.1(8) . . ?
C54 C55 C56 122.0(7) . . ?
C51 C55 C56 120.8(7) . . ?
C51 C55 C54 117.2(7) . . ?
C14 C13 S1 122.9(5) . . ?
C12 C13 S1 109.4(5) . . ?
C12 C13 C14 127.6(6) . . ?
C56 C57 H57 122.9 . . ?
C56 C57 C58 114.2(7) . . ?
C58 C57 H57 122.9 . . ?
C9 C10 S1 122.8(5) . . ?
C11 C10 S1 109.6(5) . . ?
C11 C10 C9 127.6(6) . . ?
C10 C11 H11 123.1 . . ?
C10 C11 C12 113.9(6) . . ?
C12 C11 H11 123.1 . . ?
C42 C43 C44 114.4(8) . . ?
C42 C43 H43 122.8 . . ?
C44 C43 H43 122.8 . . ?
C59 C58 C57 113.7(7) . . ?
C59 C58 H58 123.1 . . ?
C57 C58 H58 123.1 . . ?
C47 C46 C45 120.9(8) . . ?
C50 C46 C45 122.2(7) . . ?
C50 C46 C47 116.9(7) . . ?
C17 C18 C14 120.2(6) . . ?
C17 C18 H18 119.9 . . ?
C14 C18 H18 119.9 . . ?
C13 C12 C11 114.7(6) . . ?
C13 C12 H12 122.6 . . ?
C11 C12 H12 122.6 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(8) . . ?
C48 C47 H47 120.3 . . ?
N16 C63 H63 118.0 . . ?
N16 C63 C64 124.0(7) . . ?
C64 C63 H63 118.0 . . ?
C49 N14 C48 116.1(8) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(7) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 C55 119.0(8) . . ?
C53 C54 H54 120.5 . . ?
C28 C29 H29 122.8 . . ?
C28 C29 C30 114.3(7) . . ?
C30 C29 H29 122.8 . . ?
N16 C62 C61 123.4(8) . . ?
N16 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C61 C60 C59 123.4(7) . . ?
C61 C60 C64 116.5(7) . . ?
C64 C60 C59 120.2(7) . . ?
N13 C38 H38 118.5 . . ?
N13 C38 C37 123.0(8) . . ?
C37 C38 H38 118.5 . . ?
C47 C48 H48 117.7 . . ?
N14 C48 C47 124.6(8) . . ?
N14 C48 H48 117.7 . . ?
C63 C64 C60 119.5(7) . . ?
C63 C64 H64 120.2 . . ?
C60 C64 H64 120.2 . . ?
C31 C30 C29 112.7(7) . . ?
C31 C30 H30 123.7 . . ?
C29 C30 H30 123.7 . . ?
N15 C53 C54 124.0(8) . . ?
N15 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C38 C37 H37 120.3 . . ?
C41 C37 C38 119.5(8) . . ?
C41 C37 H37 120.3 . . ?
N15 C52 H52 118.4 . . ?
N15 C52 C51 123.2(9) . . ?
C51 C52 H52 118.4 . . ?
C46 C50 H50 120.2 . . ?
C46 C50 C49 119.5(8) . . ?
C49 C50 H50 120.2 . . ?
C37 C41 C42 121.9(7) . . ?
C40 C41 C42 121.2(7) . . ?
C40 C41 C37 116.9(7) . . ?
N13 C39 H39 117.9 . . ?
N13 C39 C40 124.1(8) . . ?
C40 C39 H39 117.9 . . ?
C55 C51 H51 120.3 . . ?
C52 C51 C55 119.4(9) . . ?
C52 C51 H51 120.3 . . ?
N14 C49 C50 123.4(9) . . ?
N14 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C41 C40 C39 119.5(8) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
H1A O1 H1B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C16 C15 173.1(5) 4_476 . . . ?
Fe2 N6 C17 C18 -172.1(5) 4_476 . . . ?
Fe2 N12 C34 C33 177.2(5) 4_475 . . . ?
Fe2 N12 C35 C36 -176.8(5) 4_475 . . . ?
Fe1 N5 C6 C5 -179.3(5) . . . . ?
Fe1 N5 C7 C8 178.5(5) . . . . ?
Fe1 N11 C25 C26 -176.5(5) . . . . ?
Fe1 N11 C24 C23 177.0(5) . . . . ?
S1 C13 C12 C11 -0.6(8) . . . . ?
S1 C10 C11 C12 1.5(8) . . . . ?
S4 C59 C58 C57 -1.0(8) . . . . ?
S4 C59 C60 C61 -17.3(9) . . . . ?
S4 C59 C60 C64 163.0(5) . . . . ?
S4 C56 C55 C54 18.5(10) . . . . ?
S4 C56 C55 C51 -162.5(7) . . . . ?
S4 C56 C57 C58 -0.7(9) . . . . ?
S2 C31 C30 C29 1.0(9) . . . . ?
S2 C28 C29 C30 -0.6(9) . . . . ?
S3 C45 C44 C43 -3.0(9) . . . . ?
S3 C45 C46 C47 155.8(6) . . . . ?
S3 C45 C46 C50 -22.1(11) . . . . ?
S3 C42 C43 C44 -1.0(9) . . . . ?
S3 C42 C41 C37 -162.5(6) . . . . ?
S3 C42 C41 C40 15.8(10) . . . . ?
N5 C6 C5 C9 -0.2(10) . . . . ?
N5 C7 C8 C9 1.7(9) . . . . ?
N11 C25 C26 C27 -1.7(10) . . . . ?
N11 C24 C23 C27 0.8(10) . . . . ?
N6 C16 C15 C14 -1.0(11) . . . . ?
N6 C17 C18 C14 -1.0(11) . . . . ?
N12 C34 C33 C32 -0.7(10) . . . . ?
N12 C35 C36 C32 -0.1(11) . . . . ?
C25 N11 C24 C23 -2.0(9) . . . . ?
C25 C26 C27 C23 0.4(9) . . . . ?
C25 C26 C27 C28 179.5(6) . . . . ?
C6 N5 C7 C8 -0.8(9) . . . . ?
C7 N5 C6 C5 0.0(9) . . . . ?
C34 N12 C35 C36 1.4(10) . . . . ?
C26 C27 C23 C24 0.0(9) . . . . ?
C26 C27 C28 S2 -4.8(9) . . . . ?
C26 C27 C28 C29 174.1(7) . . . . ?
C24 N11 C25 C26 2.4(9) . . . . ?
C16 N6 C17 C18 0.6(10) . . . . ?
C9 C10 C11 C12 -178.4(6) . . . . ?
C32 C31 C30 C29 179.6(7) . . . . ?
C27 C28 C29 C30 -179.7(7) . . . . ?
C17 N6 C16 C15 0.4(10) . . . . ?
C35 N12 C34 C33 -1.0(9) . . . . ?
C45 S3 C42 C43 -0.6(6) . . . . ?
C45 S3 C42 C41 179.1(6) . . . . ?
C45 C44 C43 C42 2.7(11) . . . . ?
C45 C46 C47 C48 179.6(7) . . . . ?
C45 C46 C50 C49 178.9(8) . . . . ?
C5 C9 C8 C7 -1.8(9) . . . . ?
C5 C9 C10 S1 11.2(9) . . . . ?
C5 C9 C10 C11 -168.9(7) . . . . ?
C36 C32 C33 C34 2.0(10) . . . . ?
C36 C32 C31 S2 5.2(9) . . . . ?
C36 C32 C31 C30 -173.3(8) . . . . ?
N16 C63 C64 C60 0.5(12) . . . . ?
C23 C27 C28 S2 174.3(5) . . . . ?
C23 C27 C28 C29 -6.8(11) . . . . ?
C33 C32 C36 C35 -1.7(10) . . . . ?
C33 C32 C31 S2 -173.3(5) . . . . ?
C33 C32 C31 C30 8.2(11) . . . . ?
C14 C13 C12 C11 175.0(7) . . . . ?
C15 C14 C13 S1 -7.6(9) . . . . ?
C15 C14 C13 C12 177.5(7) . . . . ?
C15 C14 C18 C17 0.4(10) . . . . ?
C59 S4 C56 C55 179.7(6) . . . . ?
C59 S4 C56 C57 0.1(6) . . . . ?
C59 C60 C64 C63 -177.6(7) . . . . ?
C31 S2 C28 C27 -179.9(6) . . . . ?
C31 S2 C28 C29 1.0(6) . . . . ?
C31 C32 C36 C35 179.7(6) . . . . ?
C31 C32 C33 C34 -179.3(6) . . . . ?
C56 S4 C59 C58 0.5(6) . . . . ?
C56 S4 C59 C60 179.6(6) . . . . ?
C56 C55 C54 C53 179.0(7) . . . . ?
C56 C55 C51 C52 -179.6(8) . . . . ?
C56 C57 C58 C59 1.1(10) . . . . ?
C8 C9 C5 C6 1.1(9) . . . . ?
C8 C9 C10 S1 -170.7(5) . . . . ?
C8 C9 C10 C11 9.2(10) . . . . ?
C28 S2 C31 C32 -179.9(6) . . . . ?
C28 S2 C31 C30 -1.1(6) . . . . ?
C28 C27 C23 C24 -179.1(6) . . . . ?
C28 C29 C30 C31 -0.2(11) . . . . ?
C42 S3 C45 C44 2.0(6) . . . . ?
C42 S3 C45 C46 -177.5(7) . . . . ?
C42 C41 C40 C39 -177.8(7) . . . . ?
N13 C38 C37 C41 -0.9(12) . . . . ?
N13 C39 C40 C41 -0.4(12) . . . . ?
C44 C45 C46 C47 -23.6(12) . . . . ?
C44 C45 C46 C50 158.5(8) . . . . ?
N15 C52 C51 C55 1.1(15) . . . . ?
C55 C56 C57 C58 179.7(7) . . . . ?
C55 C54 C53 N15 0.2(12) . . . . ?
C13 S1 C10 C9 178.4(6) . . . . ?
C13 S1 C10 C11 -1.5(5) . . . . ?
C13 C14 C15 C16 178.1(6) . . . . ?
C13 C14 C18 C17 -177.3(6) . . . . ?
C57 C56 C55 C54 -161.9(8) . . . . ?
C57 C56 C55 C51 17.1(13) . . . . ?
C10 S1 C13 C14 -174.6(6) . . . . ?
C10 S1 C13 C12 1.2(5) . . . . ?
C10 C9 C5 C6 179.3(6) . . . . ?
C10 C9 C8 C7 180.0(6) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C43 C42 C41 C37 17.1(12) . . . . ?
C43 C42 C41 C40 -164.6(8) . . . . ?
C58 C59 C60 C61 161.6(8) . . . . ?
C58 C59 C60 C64 -18.1(11) . . . . ?
C46 C45 C44 C43 176.5(7) . . . . ?
C46 C47 C48 N14 1.7(13) . . . . ?
C46 C50 C49 N14 1.5(14) . . . . ?
C18 C14 C15 C16 0.6(10) . . . . ?
C18 C14 C13 S1 169.8(5) . . . . ?
C18 C14 C13 C12 -5.1(11) . . . . ?
C47 C46 C50 C49 0.9(12) . . . . ?
C63 N16 C62 C61 1.3(11) . . . . ?
C61 C60 C64 C63 2.6(10) . . . . ?
C54 C55 C51 C52 -0.6(13) . . . . ?
C62 N16 C63 C64 -2.5(11) . . . . ?
C62 C61 C60 C59 176.5(6) . . . . ?
C62 C61 C60 C64 -3.8(10) . . . . ?
C60 C59 C58 C57 -180.0(7) . . . . ?
C60 C61 C62 N16 1.9(11) . . . . ?
C38 N13 C39 C40 -0.4(12) . . . . ?
C38 C37 C41 C42 178.4(7) . . . . ?
C38 C37 C41 C40 0.1(11) . . . . ?
C48 N14 C49 C50 -2.4(14) . . . . ?
C53 N15 C52 C51 -0.9(15) . . . . ?
C37 C41 C40 C39 0.5(11) . . . . ?
C52 N15 C53 C54 0.2(13) . . . . ?
C50 C46 C47 C48 -2.4(12) . . . . ?
C41 C42 C43 C44 179.3(7) . . . . ?
C39 N13 C38 C37 1.0(11) . . . . ?
C51 C55 C54 C53 0.0(11) . . . . ?
C49 N14 C48 C47 0.7(13) . . . . ?

_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 0.387 0.000 0.500 200.4 94.6 ?
2 -0.398 0.500 0.000 200.4 94.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_b298K
_database_code_depnum_ccdc_archive 'CCDC 2088658'
loop_
_audit_author_name
_audit_author_address
'KaiTing Lian'
;School,of,Chemistry,Sun,YatSen,University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H20 Fe2 N12 Pt2 S2, 2(C14 H10 N2 S), 0.5(H2 O)'
_chemical_formula_sum            'C64 H41 Fe2 N16 O0.50 Pt2 S4'
_chemical_formula_weight         1672.25
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4466(7)
_cell_length_b                   29.242(3)
_cell_length_c                   30.236(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.000(3)
_cell_angle_gamma                90
_cell_volume                     6559.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    4.867
_exptl_absorpt_correction_T_max  0.0195
_exptl_absorpt_correction_T_min  0.0055
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1843 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.2821.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            114467
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11091
_reflns_number_total             13384
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.730
_refine_diff_density_min         -2.601
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         13384
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0020P)²+55.7366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C7(H7), C34(H34), C26(H26), C24(H24), C16(H16), C17(H17),
 C35(H35), C5(H5), C36(H36), C23(H23), C33(H33), C15(H15), C8(H8), C44(H44),
 C57(H57), C11(H11), C43(H43), C58(H58), C18(H18), C12(H12), C47(H47), C63(H63),
  C61(H61), C54(H54), C29(H29), C62(H62), C38(H38), C48(H48), C64(H64),
 C30(H30), C53(H53), C37(H37), C52(H52), C50(H50), C39(H39), C51(H51), C49(H49),
  C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_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 0.50220(4) 0.50343(2) 0.23663(2) 0.03563(9) Uani 1 1 d . . . . .
Pt2 Pt 0.51350(4) 0.75317(2) 0.27028(2) 0.03554(9) Uani 1 1 d . . . . .
Fe2 Fe 1.00702(15) 0.87891(4) 0.26938(4) 0.0344(2) Uani 1 1 d . . . . .
Fe1 Fe 0.01498(15) 0.62723(4) 0.26717(4) 0.0348(3) Uani 1 1 d . . . . .
S1 S 0.0532(4) 0.62169(10) 0.51898(9) 0.0612(7) Uani 1 1 d . . . . .
S4 S 0.4408(4) 0.23429(10) 0.10879(10) 0.0696(8) Uani 1 1 d . . . . .
S2 S 0.0042(5) 0.63976(11) 0.01792(9) 0.0714(8) Uani 1 1 d . . . . .
S3 S 0.5672(5) 0.77785(11) 0.09009(12) 0.0788(9) Uani 1 1 d . . . . .
N5 N 0.0442(9) 0.6134(2) 0.3396(2) 0.0408(16) Uani 1 1 d . . . . .
N4 N -0.1897(9) 0.6770(2) 0.2761(2) 0.0418(17) Uani 1 1 d . . . . .
N3 N 0.2171(10) 0.6791(2) 0.2785(3) 0.0458(18) Uani 1 1 d . . . . .
N11 N -0.0014(11) 0.6463(3) 0.1959(3) 0.054(2) Uani 1 1 d . . . . .
N10 N 0.8150(10) 0.5749(2) 0.2533(3) 0.0439(17) Uani 1 1 d . . . . .
N7 N 0.2177(10) 0.5780(2) 0.2573(3) 0.0433(17) Uani 1 1 d . . . . .
N6 N 0.0174(10) 0.6064(3) 0.6962(2) 0.0470(18) Uani 1 1 d . . . . .
N8 N 0.1942(10) 0.4305(2) 0.2271(3) 0.0455(18) Uani 1 1 d . . . . .
N12 N 0.0105(10) 0.6408(3) -0.1597(3) 0.0485(18) Uani 1 1 d . . . . .
C3 C 0.3271(10) 0.7065(3) 0.2770(3) 0.0380(19) Uani 1 1 d . . . . .
N2 N 0.2085(10) 0.8279(3) 0.2634(3) 0.0460(18) Uani 1 1 d . . . . .
C21 C 0.6811(11) 0.4555(3) 0.2228(3) 0.041(2) Uani 1 1 d . . . . .
N9 N 0.7865(9) 0.4290(2) 0.2170(3) 0.0438(17) Uani 1 1 d . . . . .
C20 C 0.3063(11) 0.4576(3) 0.2295(3) 0.0387(19) Uani 1 1 d . . . . .
C1 C 0.6971(10) 0.8008(3) 0.2614(3) 0.0394(19) Uani 1 1 d . . . . .
C4 C -0.2968(11) 0.7055(3) 0.2742(3) 0.0388(19) Uani 1 1 d . . . . .
C19 C 0.3216(11) 0.5507(3) 0.2500(3) 0.0400(19) Uani 1 1 d . . . . .
N1 N 0.8037(10) 0.8283(3) 0.2556(3) 0.0489(19) Uani 1 1 d . . . . .
C2 C 0.3225(11) 0.8006(3) 0.2660(3) 0.0368(18) Uani 1 1 d . . . . .
C22 C 0.7029(11) 0.5491(3) 0.2468(3) 0.0358(18) Uani 1 1 d . . . . .
C25 C -0.0051(15) 0.6137(4) 0.1645(4) 0.062(3) Uani 1 1 d . . . . .
H25 H -0.007862 0.582556 0.173389 0.074 Uiso 1 1 calc R U . . .
C6 C 0.0200(13) 0.6451(3) 0.3696(3) 0.047(2) Uani 1 1 d . . . . .
H6 H -0.012030 0.674998 0.359579 0.057 Uiso 1 1 calc R U . . .
C7 C 0.0905(12) 0.5717(3) 0.3558(3) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.108181 0.548122 0.335016 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0120(13) 0.6845(3) -0.1471(3) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.017286 0.707639 -0.169029 0.057 Uiso 1 1 calc R U . . .
C26 C -0.0052(16) 0.6236(4) 0.1190(4) 0.071(3) Uani 1 1 d . . . . .
H26 H -0.000172 0.599481 0.098120 0.085 Uiso 1 1 calc R U . . .
C24 C -0.0130(13) 0.6884(3) 0.1817(3) 0.054(2) Uani 1 1 d . . . . .
H24 H -0.021338 0.711939 0.203027 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0010(13) 0.6413(3) 0.6666(3) 0.050(2) Uani 1 1 d . . . . .
H16 H -0.030344 0.670860 0.676302 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0853(12) 0.5948(3) 0.4315(3) 0.046(2) Uani 1 1 d . . . . .
C32 C -0.0034(13) 0.6653(4) -0.0706(3) 0.052(2) Uani 1 1 d . . . . .
C27 C -0.0124(13) 0.6681(4) 0.1049(3) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.0597(13) 0.5660(3) 0.6819(3) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.068809 0.541388 0.702517 0.061 Uiso 1 1 calc R U . . .
C35 C 0.0055(15) 0.6096(4) -0.1277(4) 0.060(3) Uani 1 1 d . . . . .
H35 H 0.005832 0.578327 -0.136083 0.072 Uiso 1 1 calc R U . . .
C45 C 0.4822(14) 0.7388(4) 0.1261(4) 0.068(3) Uani 1 1 d . . . . .
C5 C 0.0386(14) 0.6372(3) 0.4146(3) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.018892 0.661574 0.434353 0.066 Uiso 1 1 calc R U . . .
C36 C 0.0000(16) 0.6197(4) -0.0835(3) 0.065(3) Uani 1 1 d . . . . .
H36 H -0.001571 0.595916 -0.062137 0.078 Uiso 1 1 calc R U . . .
N16 N 0.3854(13) 0.0507(4) 0.1099(4) 0.076(3) Uani 1 1 d . . . . .
C23 C -0.0138(14) 0.7010(3) 0.1379(3) 0.055(2) Uani 1 1 d . . . . .
H23 H -0.015467 0.732533 0.130113 0.066 Uiso 1 1 calc R U . . .
C33 C 0.0062(13) 0.6973(3) -0.1038(3) 0.053(2) Uani 1 1 d . . . . .
H33 H 0.008736 0.728898 -0.096456 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0774(12) 0.5917(3) 0.6073(3) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.0293(14) 0.6345(3) 0.6223(3) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.015650 0.659373 0.602080 0.066 Uiso 1 1 calc R U . . .
C59 C 0.4940(14) 0.1897(4) 0.0752(4) 0.058(3) Uani 1 1 d . . . . .
C31 C -0.0105(14) 0.6794(3) -0.0244(3) 0.055(2) Uani 1 1 d . . . . .
C56 C 0.5125(14) 0.2736(4) 0.0730(4) 0.059(3) Uani 1 1 d . . . . .
C8 C 0.1137(13) 0.5610(3) 0.3995(3) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.148831 0.530983 0.408582 0.062 Uiso 1 1 calc R U . . .
C28 C -0.0138(14) 0.6804(4) 0.0578(3) 0.056(2) Uani 1 1 d . . . . .
C42 C 0.5172(15) 0.8240(4) 0.1204(4) 0.066(3) Uani 1 1 d . . . . .
N13 N 0.6483(14) 0.9611(3) 0.0844(4) 0.082(3) Uani 1 1 d . . . . .
C44 C 0.4074(17) 0.7651(5) 0.1592(4) 0.078(3) Uani 1 1 d . . . . .
H44 H 0.344930 0.751507 0.181912 0.094 Uiso 1 1 calc R U . . .
N15 N 0.4770(17) 0.4169(4) 0.1020(5) 0.096(4) Uani 1 1 d . . . . .
C55 C 0.4990(14) 0.3245(4) 0.0832(4) 0.061(3) Uani 1 1 d . . . . .
C13 C 0.1070(13) 0.5825(3) 0.5613(3) 0.051(2) Uani 1 1 d . . . . .
C57 C 0.5755(16) 0.2537(4) 0.0370(4) 0.073(3) Uani 1 1 d . . . . .
H57 H 0.621191 0.270303 0.013367 0.088 Uiso 1 1 calc R U . . .
C10 C 0.1082(14) 0.5839(4) 0.4786(3) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.1693(16) 0.5441(4) 0.4979(3) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.210146 0.519034 0.481527 0.078 Uiso 1 1 calc R U . . .
C43 C 0.4304(17) 0.8106(4) 0.1565(4) 0.076(3) Uani 1 1 d . . . . .
H43 H 0.390329 0.831527 0.177559 0.091 Uiso 1 1 calc R U . . .
C58 C 0.5656(17) 0.2053(4) 0.0386(4) 0.072(3) Uani 1 1 d . . . . .
H58 H 0.605163 0.185943 0.016164 0.087 Uiso 1 1 calc R U . . .
C46 C 0.4868(15) 0.6897(4) 0.1203(4) 0.068(3) Uani 1 1 d . . . . .
C18 C 0.0918(14) 0.5572(3) 0.6388(3) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.124175 0.527202 0.630452 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1664(15) 0.5438(4) 0.5439(3) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.203591 0.518034 0.561605 0.073 Uiso 1 1 calc R U . . .
C47 C 0.4759(17) 0.6612(5) 0.1564(4) 0.079(3) Uani 1 1 d . . . . .
H47 H 0.465767 0.673608 0.185160 0.095 Uiso 1 1 calc R U . . .
C63 C 0.4210(18) 0.0638(4) 0.0694(5) 0.079(4) Uani 1 1 d . . . . .
H63 H 0.421912 0.040721 0.047268 0.095 Uiso 1 1 calc R U . . .
N14 N 0.4959(18) 0.5953(4) 0.1111(5) 0.100(4) Uani 1 1 d . . . . .
C61 C 0.4372(15) 0.1285(4) 0.1308(4) 0.067(3) Uani 1 1 d . . . . .
H61 H 0.446092 0.150401 0.154152 0.080 Uiso 1 1 calc R U . . .
C54 C 0.4766(16) 0.3397(4) 0.1251(4) 0.068(3) Uani 1 1 d . . . . .
H54 H 0.466068 0.318577 0.148566 0.081 Uiso 1 1 calc R U . . .
C29 C -0.033(2) 0.7222(4) 0.0392(4) 0.084(4) Uani 1 1 d . . . . .
H29 H -0.045336 0.749460 0.055832 0.101 Uiso 1 1 calc R U . . .
C62 C 0.3976(16) 0.0836(4) 0.1397(5) 0.074(3) Uani 1 1 d . . . . .
H62 H 0.377617 0.075912 0.169414 0.088 Uiso 1 1 calc R U . . .
C60 C 0.4640(13) 0.1417(4) 0.0882(4) 0.058(3) Uani 1 1 d . . . . .
C38 C 0.5989(18) 0.9509(5) 0.1260(5) 0.089(4) Uani 1 1 d . . . . .
H38 H 0.593409 0.975057 0.146873 0.107 Uiso 1 1 calc R U . . .
C48 C 0.480(2) 0.6145(5) 0.1501(6) 0.098(5) Uani 1 1 d . . . . .
H48 H 0.470815 0.595153 0.175054 0.118 Uiso 1 1 calc R U . . .
C64 C 0.4564(16) 0.1076(4) 0.0570(4) 0.068(3) Uani 1 1 d . . . . .
H64 H 0.475499 0.114354 0.027065 0.081 Uiso 1 1 calc R U . . .
C30 C -0.0327(19) 0.7213(4) -0.0073(4) 0.080(4) Uani 1 1 d . . . . .
H30 H -0.046905 0.748074 -0.025101 0.096 Uiso 1 1 calc R U . . .
C53 C 0.4694(18) 0.3868(4) 0.1330(5) 0.081(4) Uani 1 1 d . . . . .
H53 H 0.458466 0.397004 0.162473 0.098 Uiso 1 1 calc R U . . .
C37 C 0.5571(16) 0.9075(4) 0.1388(5) 0.078(4) Uani 1 1 d . . . . .
H37 H 0.526674 0.901985 0.168239 0.093 Uiso 1 1 calc R U . . .
C52 C 0.500(2) 0.4024(5) 0.0616(6) 0.109(5) Uani 1 1 d . . . . .
H52 H 0.512518 0.424572 0.039086 0.130 Uiso 1 1 calc R U . . .
C50 C 0.5040(19) 0.6699(4) 0.0799(5) 0.085(4) Uani 1 1 d . . . . .
H50 H 0.513036 0.688106 0.054161 0.102 Uiso 1 1 calc R U . . .
C41 C 0.5592(13) 0.8713(4) 0.1087(4) 0.060(3) Uani 1 1 d . . . . .
C39 C 0.6514(16) 0.9266(4) 0.0564(5) 0.078(3) Uani 1 1 d . . . . .
H39 H 0.687371 0.932789 0.027606 0.093 Uiso 1 1 calc R U . . .
C51 C 0.508(2) 0.3557(5) 0.0502(5) 0.096(4) Uani 1 1 d . . . . .
H51 H 0.519827 0.346469 0.020435 0.115 Uiso 1 1 calc R U . . .
C49 C 0.508(2) 0.6223(6) 0.0777(6) 0.108(5) Uani 1 1 d . . . . .
H49 H 0.520457 0.608743 0.049596 0.130 Uiso 1 1 calc R U . . .
C40 C 0.6055(16) 0.8816(4) 0.0661(4) 0.075(3) Uani 1 1 d . . . . .
H40 H 0.605709 0.858407 0.044053 0.090 Uiso 1 1 calc R U . . .
O1 O 0.298(4) 0.5061(8) 0.1009(10) 0.167(10) Uani 0.5 1 d . U P . .
H1A H 0.364455 0.481957 0.102783 0.201 Uiso 0.5 1 d R U P . .
H1B H 0.367115 0.529627 0.104463 0.201 Uiso 0.5 1 d R U 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 C21 2.002(9) . ?
Pt1 C20 1.978(8) . ?
Pt1 C19 1.995(9) . ?
Pt1 C22 2.007(8) . ?
Pt2 C3 1.969(8) . ?
Pt2 C1 1.987(9) . ?
Pt2 C4 1.981(9) 1_655 ?
Pt2 C2 1.982(8) . ?
Fe2 N6 2.262(8) 4_675 ?
Fe2 N8 2.135(7) 2_655 ?
Fe2 N12 2.218(8) 4_676 ?
Fe2 N2 2.135(7) 1_655 ?
Fe2 N9 2.138(7) 2_755 ?
Fe2 N1 2.133(8) . ?
Fe1 N5 2.218(7) . ?
Fe1 N4 2.143(7) . ?
Fe1 N3 2.144(7) . ?
Fe1 N11 2.219(8) . ?
Fe1 N10 2.151(7) 1_455 ?
Fe1 N7 2.126(7) . ?
S1 C13 1.739(10) . ?
S1 C10 1.723(10) . ?
S4 C59 1.720(11) . ?
S4 C56 1.697(11) . ?
S2 C31 1.724(10) . ?
S2 C28 1.708(11) . ?
S3 C45 1.735(12) . ?
S3 C42 1.692(13) . ?
N5 C6 1.321(11) . ?
N5 C7 1.346(11) . ?
N4 C4 1.150(10) . ?
N3 C3 1.150(10) . ?
N11 C25 1.347(13) . ?
N11 C24 1.303(12) . ?
N10 C22 1.130(10) . ?
N7 C19 1.145(10) . ?
N6 C16 1.356(12) . ?
N6 C17 1.305(11) . ?
N8 C20 1.149(10) . ?
N12 C34 1.335(11) . ?
N12 C35 1.331(12) . ?
N2 C2 1.163(10) . ?
C21 N9 1.128(10) . ?
C1 N1 1.153(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.404(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.373(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.364(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(15) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(13) . ?
C9 C5 1.375(13) . ?
C9 C8 1.410(13) . ?
C9 C10 1.454(13) . ?
C32 C36 1.389(14) . ?
C32 C33 1.381(14) . ?
C32 C31 1.463(13) . ?
C27 C23 1.387(14) . ?
C27 C28 1.468(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(14) . ?
C45 C44 1.414(16) . ?
C45 C46 1.448(16) . ?
C5 H5 0.9500 . ?
C36 H36 0.9500 . ?
N16 C63 1.332(15) . ?
N16 C62 1.318(15) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C14 C15 1.390(13) . ?
C14 C13 1.449(13) . ?
C14 C18 1.385(13) . ?
C15 H15 0.9500 . ?
C59 C58 1.350(15) . ?
C59 C60 1.479(15) . ?
C31 C30 1.347(15) . ?
C56 C55 1.525(14) . ?
C56 C57 1.353(15) . ?
C8 H8 0.9500 . ?
C28 C29 1.348(15) . ?
C42 C43 1.372(16) . ?
C42 C41 1.467(15) . ?
N13 C38 1.374(17) . ?
N13 C39 1.318(16) . ?
C44 H44 0.9500 . ?
C44 C43 1.345(16) . ?
N15 C53 1.291(17) . ?
N15 C52 1.317(19) . ?
C55 C54 1.365(15) . ?
C55 C51 1.362(17) . ?
C13 C12 1.341(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.418(15) . ?
C10 C11 1.361(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(14) . ?
C43 H43 0.9500 . ?
C58 H58 0.9500 . ?
C46 C47 1.381(16) . ?
C46 C50 1.367(17) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.381(18) . ?
C63 H63 0.9500 . ?
C63 C64 1.368(16) . ?
N14 C48 1.320(19) . ?
N14 C49 1.292(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(15) . ?
C61 C60 1.376(15) . ?
C54 H54 0.9500 . ?
C54 C53 1.398(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(15) . ?
C62 H62 0.9500 . ?
C60 C64 1.371(15) . ?
C38 H38 0.9500 . ?
C38 C37 1.371(17) . ?
C48 H48 0.9500 . ?
C64 H64 0.9500 . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C37 H37 0.9500 . ?
C37 C41 1.398(16) . ?
C52 H52 0.9500 . ?
C52 C51 1.411(19) . ?
C50 H50 0.9500 . ?
C50 C49 1.396(19) . ?
C41 C40 1.394(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(16) . ?
C51 H51 0.9500 . ?
C49 H49 0.9500 . ?
C40 H40 0.9500 . ?
O1 H1A 0.8627 . ?
O1 H1B 0.8625 . ?

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
C21 Pt1 C22 89.8(3) . . ?
C20 Pt1 C21 90.1(3) . . ?
C20 Pt1 C19 89.3(3) . . ?
C20 Pt1 C22 177.3(3) . . ?
C19 Pt1 C21 179.3(4) . . ?
C19 Pt1 C22 90.8(3) . . ?
C3 Pt2 C1 177.9(4) . . ?
C3 Pt2 C4 90.6(3) . 1_655 ?
C3 Pt2 C2 89.0(3) . . ?
C4 Pt2 C1 90.4(3) 1_655 . ?
C4 Pt2 C2 179.5(4) 1_655 . ?
C2 Pt2 C1 90.0(3) . . ?
N8 Fe2 N6 89.9(3) 2_655 4_675 ?
N8 Fe2 N12 94.8(3) 2_655 4_676 ?
N8 Fe2 N9 90.1(3) 2_655 2_755 ?
N12 Fe2 N6 175.1(3) 4_676 4_675 ?
N2 Fe2 N6 88.0(3) 1_655 4_675 ?
N2 Fe2 N8 178.0(3) 1_655 2_655 ?
N2 Fe2 N12 87.2(3) 1_655 4_676 ?
N2 Fe2 N9 89.8(3) 1_655 2_755 ?
N9 Fe2 N6 88.4(3) 2_755 4_675 ?
N9 Fe2 N12 92.5(3) 2_755 4_676 ?
N1 Fe2 N6 91.4(3) . 4_675 ?
N1 Fe2 N8 90.6(3) . 2_655 ?
N1 Fe2 N12 87.5(3) . 4_676 ?
N1 Fe2 N2 89.4(3) . 1_655 ?
N1 Fe2 N9 179.2(3) . 2_755 ?
N5 Fe1 N11 175.3(3) . . ?
N4 Fe1 N5 90.5(3) . . ?
N4 Fe1 N3 89.7(3) . . ?
N4 Fe1 N11 88.4(3) . . ?
N4 Fe1 N10 91.2(3) . 1_455 ?
N3 Fe1 N5 88.0(3) . . ?
N3 Fe1 N11 87.4(3) . . ?
N3 Fe1 N10 177.8(3) . 1_455 ?
N10 Fe1 N5 94.0(3) 1_455 . ?
N10 Fe1 N11 90.6(3) 1_455 . ?
N7 Fe1 N5 90.3(3) . . ?
N7 Fe1 N4 179.2(3) . . ?
N7 Fe1 N3 90.3(3) . . ?
N7 Fe1 N11 90.8(3) . . ?
N7 Fe1 N10 88.8(3) . 1_455 ?
C10 S1 C13 92.7(5) . . ?
C56 S4 C59 92.0(5) . . ?
C28 S2 C31 93.0(5) . . ?
C42 S3 C45 94.3(6) . . ?
C6 N5 Fe1 122.9(6) . . ?
C6 N5 C7 115.5(8) . . ?
C7 N5 Fe1 121.6(6) . . ?
C4 N4 Fe1 169.4(7) . . ?
C3 N3 Fe1 168.4(8) . . ?
C25 N11 Fe1 120.2(7) . . ?
C24 N11 Fe1 123.7(7) . . ?
C24 N11 C25 116.0(9) . . ?
C22 N10 Fe1 176.1(7) . 1_655 ?
C19 N7 Fe1 176.5(8) . . ?
C16 N6 Fe2 119.6(6) . 4_476 ?
C17 N6 Fe2 121.7(6) . 4_476 ?
C17 N6 C16 118.2(9) . . ?
C20 N8 Fe2 173.3(8) . 2_645 ?
C34 N12 Fe2 121.6(6) . 4_475 ?
C35 N12 Fe2 121.7(7) . 4_475 ?
C35 N12 C34 116.6(9) . . ?
N3 C3 Pt2 176.4(8) . . ?
C2 N2 Fe2 171.2(7) . 1_455 ?
N9 C21 Pt1 176.6(8) . . ?
C21 N9 Fe2 159.9(8) . 2_745 ?
N8 C20 Pt1 177.4(8) . . ?
N1 C1 Pt2 179.0(9) . . ?
N4 C4 Pt2 178.4(8) . 1_455 ?
N7 C19 Pt1 179.4(8) . . ?
C1 N1 Fe2 160.1(8) . . ?
N2 C2 Pt2 179.0(8) . . ?
N10 C22 Pt1 178.7(8) . . ?
N11 C25 H25 118.6 . . ?
N11 C25 C26 122.9(11) . . ?
C26 C25 H25 118.6 . . ?
N5 C6 H6 118.1 . . ?
N5 C6 C5 123.7(8) . . ?
C5 C6 H6 118.1 . . ?
N5 C7 H7 117.6 . . ?
N5 C7 C8 124.8(9) . . ?
C8 C7 H7 117.6 . . ?
N12 C34 H34 118.8 . . ?
N12 C34 C33 122.4(9) . . ?
C33 C34 H34 118.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(11) . . ?
C27 C26 H26 120.1 . . ?
N11 C24 H24 117.7 . . ?
N11 C24 C23 124.6(10) . . ?
C23 C24 H24 117.7 . . ?
N6 C16 H16 119.4 . . ?
N6 C16 C15 121.2(9) . . ?
C15 C16 H16 119.4 . . ?
C5 C9 C8 115.2(9) . . ?
C5 C9 C10 124.4(9) . . ?
C8 C9 C10 120.4(9) . . ?
C36 C32 C31 122.9(9) . . ?
C33 C32 C36 116.3(9) . . ?
C33 C32 C31 120.8(9) . . ?
C26 C27 C23 116.1(10) . . ?
C26 C27 C28 122.2(10) . . ?
C23 C27 C28 121.7(10) . . ?
N6 C17 H17 118.3 . . ?
N6 C17 C18 123.5(9) . . ?
C18 C17 H17 118.3 . . ?
N12 C35 H35 117.8 . . ?
N12 C35 C36 124.5(10) . . ?
C36 C35 H35 117.8 . . ?
C44 C45 S3 105.9(9) . . ?
C44 C45 C46 129.8(12) . . ?
C46 C45 S3 124.3(9) . . ?
C6 C5 C9 121.3(9) . . ?
C6 C5 H5 119.4 . . ?
C9 C5 H5 119.4 . . ?
C32 C36 H36 120.6 . . ?
C35 C36 C32 118.8(10) . . ?
C35 C36 H36 120.6 . . ?
C62 N16 C63 114.3(11) . . ?
C24 C23 C27 120.3(10) . . ?
C24 C23 H23 119.8 . . ?
C27 C23 H23 119.8 . . ?
C34 C33 C32 121.3(9) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C15 C14 C13 123.0(9) . . ?
C18 C14 C15 115.9(9) . . ?
C18 C14 C13 121.1(9) . . ?
C16 C15 C14 120.6(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C58 C59 S4 110.8(8) . . ?
C58 C59 C60 128.3(10) . . ?
C60 C59 S4 120.9(8) . . ?
C32 C31 S2 120.9(8) . . ?
C30 C31 S2 109.2(8) . . ?
C30 C31 C32 129.9(10) . . ?
C55 C56 S4 120.0(8) . . ?
C57 C56 S4 111.9(9) . . ?
C57 C56 C55 128.0(11) . . ?
C7 C8 C9 119.5(9) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C27 C28 S2 121.3(8) . . ?
C29 C28 S2 110.4(8) . . ?
C29 C28 C27 128.3(10) . . ?
C43 C42 S3 110.1(9) . . ?
C43 C42 C41 125.9(11) . . ?
C41 C42 S3 124.0(9) . . ?
C39 N13 C38 116.4(12) . . ?
C45 C44 H44 122.1 . . ?
C43 C44 C45 115.8(13) . . ?
C43 C44 H44 122.1 . . ?
C53 N15 C52 118.2(13) . . ?
C54 C55 C56 121.5(11) . . ?
C51 C55 C56 119.8(11) . . ?
C51 C55 C54 118.6(11) . . ?
C14 C13 S1 122.7(7) . . ?
C12 C13 S1 109.3(8) . . ?
C12 C13 C14 127.9(9) . . ?
C56 C57 H57 123.9 . . ?
C56 C57 C58 112.2(11) . . ?
C58 C57 H57 123.9 . . ?
C9 C10 S1 122.6(8) . . ?
C11 C10 S1 109.5(8) . . ?
C11 C10 C9 127.8(9) . . ?
C10 C11 H11 123.2 . . ?
C10 C11 C12 113.7(9) . . ?
C12 C11 H11 123.2 . . ?
C42 C43 H43 123.1 . . ?
C44 C43 C42 113.7(12) . . ?
C44 C43 H43 123.1 . . ?
C59 C58 C57 113.1(10) . . ?
C59 C58 H58 123.5 . . ?
C57 C58 H58 123.5 . . ?
C47 C46 C45 119.9(12) . . ?
C50 C46 C45 122.1(11) . . ?
C50 C46 C47 118.0(12) . . ?
C17 C18 C14 120.6(9) . . ?
C17 C18 H18 119.7 . . ?
C14 C18 H18 119.7 . . ?
C13 C12 C11 114.8(9) . . ?
C13 C12 H12 122.6 . . ?
C11 C12 H12 122.6 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.9(14) . . ?
C48 C47 H47 120.6 . . ?
N16 C63 H63 117.3 . . ?
N16 C63 C64 125.4(12) . . ?
C64 C63 H63 117.3 . . ?
C49 N14 C48 117.1(14) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(11) . . ?
C55 C54 H54 120.3 . . ?
C55 C54 C53 119.3(12) . . ?
C53 C54 H54 120.3 . . ?
C28 C29 H29 123.5 . . ?
C28 C29 C30 113.0(11) . . ?
C30 C29 H29 123.5 . . ?
N16 C62 C61 124.6(12) . . ?
N16 C62 H62 117.7 . . ?
C61 C62 H62 117.7 . . ?
C61 C60 C59 123.6(10) . . ?
C64 C60 C59 120.3(11) . . ?
C64 C60 C61 116.1(11) . . ?
N13 C38 H38 118.5 . . ?
C37 C38 N13 123.0(13) . . ?
C37 C38 H38 118.5 . . ?
C47 C48 H48 118.3 . . ?
N14 C48 C47 123.4(14) . . ?
N14 C48 H48 118.3 . . ?
C63 C64 C60 119.4(12) . . ?
C63 C64 H64 120.3 . . ?
C60 C64 H64 120.3 . . ?
C31 C30 C29 114.3(11) . . ?
C31 C30 H30 122.8 . . ?
C29 C30 H30 122.8 . . ?
N15 C53 C54 122.8(13) . . ?
N15 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C41 120.0(14) . . ?
C41 C37 H37 120.0 . . ?
N15 C52 H52 118.3 . . ?
N15 C52 C51 123.3(14) . . ?
C51 C52 H52 118.3 . . ?
C46 C50 H50 121.0 . . ?
C46 C50 C49 117.9(13) . . ?
C49 C50 H50 121.0 . . ?
C37 C41 C42 122.7(11) . . ?
C40 C41 C42 120.1(11) . . ?
C40 C41 C37 117.2(11) . . ?
N13 C39 H39 117.7 . . ?
N13 C39 C40 124.5(13) . . ?
C40 C39 H39 117.7 . . ?
C55 C51 C52 117.6(13) . . ?
C55 C51 H51 121.2 . . ?
C52 C51 H51 121.2 . . ?
N14 C49 C50 124.8(16) . . ?
N14 C49 H49 117.6 . . ?
C50 C49 H49 117.6 . . ?
C41 C40 C39 118.8(12) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
H1A O1 H1B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C16 C15 171.8(7) 4_476 . . . ?
Fe2 N6 C17 C18 -170.7(8) 4_476 . . . ?
Fe2 N12 C34 C33 177.0(7) 4_475 . . . ?
Fe2 N12 C35 C36 -177.2(9) 4_475 . . . ?
Fe1 N5 C6 C5 -179.6(8) . . . . ?
Fe1 N5 C7 C8 178.8(7) . . . . ?
Fe1 N11 C25 C26 -176.3(8) . . . . ?
Fe1 N11 C24 C23 176.5(8) . . . . ?
S1 C13 C12 C11 -0.4(13) . . . . ?
S1 C10 C11 C12 1.9(13) . . . . ?
S4 C59 C58 C57 -0.9(14) . . . . ?
S4 C59 C60 C61 -16.9(15) . . . . ?
S4 C59 C60 C64 161.1(9) . . . . ?
S4 C56 C55 C54 17.7(15) . . . . ?
S4 C56 C55 C51 -161.9(11) . . . . ?
S4 C56 C57 C58 -0.1(14) . . . . ?
S2 C31 C30 C29 1.7(15) . . . . ?
S2 C28 C29 C30 -0.1(16) . . . . ?
S3 C45 C44 C43 -4.2(14) . . . . ?
S3 C45 C46 C47 157.5(10) . . . . ?
S3 C45 C46 C50 -21.7(17) . . . . ?
S3 C42 C43 C44 0.4(15) . . . . ?
S3 C42 C41 C37 -164.2(9) . . . . ?
S3 C42 C41 C40 15.2(15) . . . . ?
N5 C6 C5 C9 0.2(16) . . . . ?
N5 C7 C8 C9 1.3(15) . . . . ?
N11 C25 C26 C27 -4.0(18) . . . . ?
N11 C24 C23 C27 3.7(16) . . . . ?
N6 C16 C15 C14 -0.8(15) . . . . ?
N6 C17 C18 C14 -1.1(16) . . . . ?
N12 C34 C33 C32 -0.6(15) . . . . ?
N12 C35 C36 C32 1.0(18) . . . . ?
C25 N11 C24 C23 -5.4(15) . . . . ?
C25 C26 C27 C23 1.9(16) . . . . ?
C25 C26 C27 C28 -179.6(10) . . . . ?
C6 N5 C7 C8 -0.4(13) . . . . ?
C7 N5 C6 C5 -0.4(14) . . . . ?
C34 N12 C35 C36 0.7(16) . . . . ?
C26 C27 C23 C24 -1.7(15) . . . . ?
C26 C27 C28 S2 -3.1(15) . . . . ?
C26 C27 C28 C29 175.0(13) . . . . ?
C24 N11 C25 C26 5.5(16) . . . . ?
C16 N6 C17 C18 1.3(15) . . . . ?
C9 C10 C11 C12 -176.8(10) . . . . ?
C32 C31 C30 C29 179.9(11) . . . . ?
C27 C28 C29 C30 -178.4(11) . . . . ?
C17 N6 C16 C15 -0.3(14) . . . . ?
C35 N12 C34 C33 -0.9(14) . . . . ?
C45 S3 C42 C43 -2.5(10) . . . . ?
C45 S3 C42 C41 178.5(10) . . . . ?
C45 C44 C43 C42 2.6(17) . . . . ?
C45 C46 C47 C48 179.8(12) . . . . ?
C45 C46 C50 C49 179.7(13) . . . . ?
C5 C9 C8 C7 -1.3(14) . . . . ?
C5 C9 C10 S1 7.9(15) . . . . ?
C5 C9 C10 C11 -173.6(11) . . . . ?
C36 C32 C33 C34 2.3(15) . . . . ?
C36 C32 C31 S2 5.6(15) . . . . ?
C36 C32 C31 C30 -172.5(13) . . . . ?
N16 C63 C64 C60 3(2) . . . . ?
C23 C27 C28 S2 175.3(8) . . . . ?
C23 C27 C28 C29 -6.6(19) . . . . ?
C33 C32 C36 C35 -2.4(16) . . . . ?
C33 C32 C31 S2 -172.3(8) . . . . ?
C33 C32 C31 C30 9.6(18) . . . . ?
C14 C13 C12 C11 175.7(10) . . . . ?
C15 C14 C13 S1 -9.8(14) . . . . ?
C15 C14 C13 C12 174.6(11) . . . . ?
C15 C14 C18 C17 -0.1(15) . . . . ?
C59 S4 C56 C55 179.0(9) . . . . ?
C59 S4 C56 C57 -0.4(10) . . . . ?
C59 C60 C64 C63 -177.3(11) . . . . ?
C31 S2 C28 C27 179.3(9) . . . . ?
C31 S2 C28 C29 0.9(10) . . . . ?
C31 C32 C36 C35 179.6(10) . . . . ?
C31 C32 C33 C34 -179.7(9) . . . . ?
C56 S4 C59 C58 0.7(10) . . . . ?
C56 S4 C59 C60 179.4(9) . . . . ?
C56 C55 C54 C53 178.5(10) . . . . ?
C56 C55 C51 C52 -178.2(13) . . . . ?
C56 C57 C58 C59 0.7(16) . . . . ?
C8 C9 C5 C6 0.7(15) . . . . ?
C8 C9 C10 S1 -173.1(8) . . . . ?
C8 C9 C10 C11 5.4(17) . . . . ?
C28 S2 C31 C32 -179.9(9) . . . . ?
C28 S2 C31 C30 -1.5(10) . . . . ?
C28 C27 C23 C24 179.8(10) . . . . ?
C28 C29 C30 C31 -1.1(19) . . . . ?
C42 S3 C45 C44 3.7(9) . . . . ?
C42 S3 C45 C46 -178.1(10) . . . . ?
C42 C41 C40 C39 -177.6(11) . . . . ?
N13 C38 C37 C41 -2(2) . . . . ?
N13 C39 C40 C41 -2.6(19) . . . . ?
C44 C45 C46 C47 -24.7(19) . . . . ?
C44 C45 C46 C50 156.1(13) . . . . ?
N15 C52 C51 C55 -3(3) . . . . ?
C55 C56 C57 C58 -179.4(11) . . . . ?
C55 C54 C53 N15 2(2) . . . . ?
C13 S1 C10 C9 177.0(9) . . . . ?
C13 S1 C10 C11 -1.8(9) . . . . ?
C13 C14 C15 C16 179.4(9) . . . . ?
C13 C14 C18 C17 -178.6(9) . . . . ?
C57 C56 C55 C54 -163.1(12) . . . . ?
C57 C56 C55 C51 17.3(19) . . . . ?
C10 S1 C13 C14 -175.1(9) . . . . ?
C10 S1 C13 C12 1.2(9) . . . . ?
C10 C9 C5 C6 179.8(9) . . . . ?
C10 C9 C8 C7 179.5(9) . . . . ?
C10 C11 C12 C13 -1.0(16) . . . . ?
C43 C42 C41 C37 17.0(18) . . . . ?
C43 C42 C41 C40 -163.7(12) . . . . ?
C58 C59 C60 C61 161.5(12) . . . . ?
C58 C59 C60 C64 -20.4(18) . . . . ?
C46 C45 C44 C43 177.7(12) . . . . ?
C46 C47 C48 N14 1(2) . . . . ?
C46 C50 C49 N14 0(3) . . . . ?
C18 C14 C15 C16 0.9(15) . . . . ?
C18 C14 C13 S1 168.6(8) . . . . ?
C18 C14 C13 C12 -7.0(17) . . . . ?
C47 C46 C50 C49 1(2) . . . . ?
C63 N16 C62 C61 2.1(19) . . . . ?
C61 C60 C64 C63 0.9(17) . . . . ?
C54 C55 C51 C52 2(2) . . . . ?
C62 N16 C63 C64 -4.1(19) . . . . ?
C62 C61 C60 C59 175.4(10) . . . . ?
C62 C61 C60 C64 -2.7(16) . . . . ?
C60 C59 C58 C57 -179.5(11) . . . . ?
C60 C61 C62 N16 1.2(19) . . . . ?
C38 N13 C39 C40 1.1(19) . . . . ?
C38 C37 C41 C42 179.5(11) . . . . ?
C38 C37 C41 C40 0.2(17) . . . . ?
C48 N14 C49 C50 0(3) . . . . ?
C53 N15 C52 C51 3(3) . . . . ?
C37 C41 C40 C39 1.8(17) . . . . ?
C52 N15 C53 C54 -3(2) . . . . ?
C50 C46 C47 C48 -1.0(19) . . . . ?
C41 C42 C43 C44 179.4(11) . . . . ?
C39 N13 C38 C37 1(2) . . . . ?
C51 C55 C54 C53 -1.9(18) . . . . ?
C49 N14 C48 C47 0(3) . . . . ?

_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 -0.500 0.000 0.500 239.0 97.3 ?
2 -0.755 0.500 0.000 239.0 97.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
