# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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. 
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data_sd45
_audit_block_doi                 10.5517/ccdc.csd.cc2c5rbn
_database_code_depnum_ccdc_archive 'CCDC 2180271'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H56 N2 P4 Pt2 Se2, 2(C24 H20 B), 4(C H2 Cl2)'
_chemical_formula_sum            'C114 H104 B2 Cl8 N2 P4 Pt2 Se2'
_chemical_formula_weight         2479.19
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5598(19)
_cell_length_b                   15.143(2)
_cell_length_c                   15.801(3)
_cell_angle_alpha                86.121(2)
_cell_angle_beta                 72.408(2)
_cell_angle_gamma                84.689(2)
_cell_volume                     2622.9(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.387
_cell_measurement_theta_min      2.251
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    3.672
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.7411.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48295
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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_source_current           30.0
_diffrn_source_power             1.5
_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                10049
_reflns_number_total             11874
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'xt,xs (Bruker, 2013)'
_refine_diff_density_max         2.091
_refine_diff_density_min         -2.668
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11874
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.035
_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)+(0.0225P)²+11.4075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl6S-C4S \\sim Cl6T-C4T \\sim Cl5S-C4S \\sim Cl5T-C4T
 with sigma of 0.005
 Cl5S-Cl6S \\sim Cl5T-Cl6T
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Cl6S) = Uanis(Cl6T) = Uanis(Cl5T) = Uanis(Cl5S) = Uanis(C4S) = Uanis(C4T)
4. Others
 Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(Cl5T)=Sof(Cl6T)=1-FVAR(1)
 Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(Cl5S)=Sof(Cl6S)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C1S(H1SA,H1SB), C4S(H4SA,H4SB), C4T(H4TA,H4TB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
;
_atom_sites_solution_hydrogens   geom
_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 1.04438(2) 0.68377(2) 0.32401(2) 0.01659(5) Uani 1 1 d . . . . .
Se1 Se 0.77663(4) 0.37244(3) 0.62675(3) 0.01949(9) Uani 1 1 d . . . . .
P1 P 1.16875(9) 0.76653(7) 0.21874(7) 0.0176(2) Uani 1 1 d . . . . .
P2 P 0.89042(10) 0.75536(6) 0.27780(7) 0.0176(2) Uani 1 1 d . . . . .
N1 N 0.9260(3) 0.60313(19) 0.4207(2) 0.0114(6) Uani 1 1 d . . . . .
C1 C 0.8787(4) 0.5336(3) 0.3974(3) 0.0176(8) Uani 1 1 d . . . . .
H1 H 0.880612 0.530033 0.337191 0.021 Uiso 1 1 calc R U . . .
C2 C 0.8277(4) 0.4676(2) 0.4582(3) 0.0179(8) Uani 1 1 d . . . . .
H2 H 0.793988 0.419807 0.440236 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8264(3) 0.4719(2) 0.5464(3) 0.0152(8) Uani 1 1 d . . . . .
C4 C 0.8649(4) 0.5479(3) 0.5710(3) 0.0177(8) Uani 1 1 d . . . . .
H4 H 0.857014 0.556130 0.631642 0.021 Uiso 1 1 calc R U . . .
C5 C 0.9147(4) 0.6114(3) 0.5064(3) 0.0171(8) Uani 1 1 d . . . . .
H5 H 0.941845 0.662682 0.523683 0.021 Uiso 1 1 calc R U . . .
C6 C 1.0751(4) 0.8605(3) 0.1877(3) 0.0257(10) Uani 1 1 d . . . . .
H6A H 1.052678 0.905028 0.234146 0.031 Uiso 1 1 calc R U . . .
H6B H 1.121083 0.889292 0.130918 0.031 Uiso 1 1 calc R U . . .
C7 C 0.9599(4) 0.8242(3) 0.1780(3) 0.0233(9) Uani 1 1 d . . . . .
H7A H 0.981309 0.788161 0.124680 0.028 Uiso 1 1 calc R U . . .
H7B H 0.901358 0.874021 0.170868 0.028 Uiso 1 1 calc R U . . .
C8 C 1.2868(4) 0.8170(2) 0.2481(3) 0.0203(9) Uani 1 1 d . . . . .
C9 C 1.2642(4) 0.8437(3) 0.3346(3) 0.0265(10) Uani 1 1 d . . . . .
H9 H 1.188860 0.833251 0.377883 0.032 Uiso 1 1 calc R U . . .
C10 C 1.3515(5) 0.8855(3) 0.3577(4) 0.0333(11) Uani 1 1 d . . . . .
H10 H 1.335800 0.903469 0.416791 0.040 Uiso 1 1 calc R U . . .
C11 C 1.4603(5) 0.9010(3) 0.2956(4) 0.0433(14) Uani 1 1 d . . . . .
H11 H 1.519671 0.929953 0.311536 0.052 Uiso 1 1 calc R U . . .
C12 C 1.4833(5) 0.8747(4) 0.2100(5) 0.0550(17) Uani 1 1 d . . . . .
H12 H 1.558563 0.885844 0.166909 0.066 Uiso 1 1 calc R U . . .
C13 C 1.3974(5) 0.8319(4) 0.1862(4) 0.0394(13) Uani 1 1 d . . . . .
H13 H 1.414574 0.812870 0.127307 0.047 Uiso 1 1 calc R U . . .
C14 C 1.2427(4) 0.7070(3) 0.1183(3) 0.0211(9) Uani 1 1 d . . . . .
C15 C 1.2847(5) 0.6188(3) 0.1254(3) 0.0330(11) Uani 1 1 d . . . . .
H15 H 1.272850 0.589919 0.182328 0.040 Uiso 1 1 calc R U . . .
C16 C 1.3436(5) 0.5729(4) 0.0497(4) 0.0435(14) Uani 1 1 d . . . . .
H16 H 1.373164 0.512676 0.054775 0.052 Uiso 1 1 calc R U . . .
C17 C 1.3599(5) 0.6146(4) -0.0340(4) 0.0431(14) Uani 1 1 d . . . . .
H17 H 1.400125 0.583102 -0.086050 0.052 Uiso 1 1 calc R U . . .
C18 C 1.3176(5) 0.7014(5) -0.0405(4) 0.0464(15) Uani 1 1 d . . . . .
H18 H 1.327748 0.729720 -0.097487 0.056 Uiso 1 1 calc R U . . .
C19 C 1.2602(5) 0.7483(4) 0.0346(3) 0.0362(12) Uani 1 1 d . . . . .
H19 H 1.232634 0.808887 0.029106 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7912(4) 0.6883(3) 0.2456(3) 0.0229(9) Uani 1 1 d . . . . .
C21 C 0.8433(4) 0.6200(3) 0.1881(3) 0.0280(10) Uani 1 1 d . . . . .
H21 H 0.929041 0.607433 0.169592 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7697(5) 0.5703(3) 0.1580(3) 0.0372(12) Uani 1 1 d . . . . .
H22 H 0.805681 0.524417 0.117953 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6458(5) 0.5868(4) 0.1855(4) 0.0429(14) Uani 1 1 d . . . . .
H23 H 0.596402 0.552498 0.164311 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5922(5) 0.6534(4) 0.2440(4) 0.0450(14) Uani 1 1 d . . . . .
H24 H 0.506181 0.664168 0.263838 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6654(4) 0.7044(3) 0.2733(4) 0.0334(11) Uani 1 1 d . . . . .
H25 H 0.628995 0.750764 0.312718 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7941(4) 0.8303(3) 0.3589(3) 0.0218(9) Uani 1 1 d . . . . .
C27 C 0.7868(4) 0.9222(3) 0.3454(3) 0.0293(10) Uani 1 1 d . . . . .
H27 H 0.834236 0.948615 0.291289 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7105(5) 0.9749(3) 0.4106(4) 0.0370(12) Uani 1 1 d . . . . .
H28 H 0.706872 1.037626 0.401381 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6398(5) 0.9378(3) 0.4885(4) 0.0352(12) Uani 1 1 d . . . . .
H29 H 0.586817 0.974854 0.532391 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6457(4) 0.8467(3) 0.5033(3) 0.0319(11) Uani 1 1 d . . . . .
H30 H 0.596160 0.821042 0.557096 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7238(4) 0.7930(3) 0.4397(3) 0.0260(10) Uani 1 1 d . . . . .
H31 H 0.729882 0.730559 0.450709 0.031 Uiso 1 1 calc R U . . .
B1 B 1.1483(5) 0.7661(3) -0.2762(3) 0.0216(10) Uani 1 1 d . . . . .
C32 C 1.1985(4) 0.8340(3) -0.2195(3) 0.0247(9) Uani 1 1 d . . . . .
C33 C 1.1231(5) 0.8748(3) -0.1435(3) 0.0356(12) Uani 1 1 d . . . . .
H33 H 1.039878 0.862430 -0.122929 0.043 Uiso 1 1 calc R U . . .
C34 C 1.1655(6) 0.9337(3) -0.0963(4) 0.0477(15) Uani 1 1 d . . . . .
H34 H 1.110733 0.961888 -0.046156 0.057 Uiso 1 1 calc R U . . .
C35 C 1.2869(7) 0.9502(4) -0.1230(5) 0.0553(17) Uani 1 1 d . . . . .
H35 H 1.316559 0.988443 -0.090438 0.066 Uiso 1 1 calc R U . . .
C36 C 1.3643(6) 0.9113(4) -0.1967(4) 0.0494(15) Uani 1 1 d . . . . .
H36 H 1.447877 0.922842 -0.215697 0.059 Uiso 1 1 calc R U . . .
C37 C 1.3205(5) 0.8544(3) -0.2443(4) 0.0326(11) Uani 1 1 d . . . . .
H37 H 1.375834 0.828508 -0.295517 0.039 Uiso 1 1 calc R U . . .
C38 C 1.2655(4) 0.7105(3) -0.3427(3) 0.0218(9) Uani 1 1 d . . . . .
C39 C 1.3129(4) 0.6275(3) -0.3170(3) 0.0269(10) Uani 1 1 d . . . . .
H39 H 1.274872 0.602538 -0.259614 0.032 Uiso 1 1 calc R U . . .
C40 C 1.4134(5) 0.5804(3) -0.3727(4) 0.0337(11) Uani 1 1 d . . . . .
H40 H 1.441972 0.524322 -0.352934 0.040 Uiso 1 1 calc R U . . .
C41 C 1.4718(4) 0.6150(3) -0.4564(4) 0.0334(11) Uani 1 1 d . . . . .
H41 H 1.540381 0.583161 -0.494510 0.040 Uiso 1 1 calc R U . . .
C42 C 1.4286(4) 0.6967(3) -0.4837(3) 0.0336(11) Uani 1 1 d . . . . .
H42 H 1.467204 0.721136 -0.541211 0.040 Uiso 1 1 calc R U . . .
C43 C 1.3295(4) 0.7430(3) -0.4276(3) 0.0276(10) Uani 1 1 d . . . . .
H43 H 1.303366 0.799756 -0.447589 0.033 Uiso 1 1 calc R U . . .
C44 C 1.0646(4) 0.8234(3) -0.3328(3) 0.0224(9) Uani 1 1 d . . . . .
C45 C 1.0577(4) 0.7982(3) -0.4150(3) 0.0265(10) Uani 1 1 d . . . . .
H45 H 1.106579 0.747532 -0.441310 0.032 Uiso 1 1 calc R U . . .
C46 C 0.9817(5) 0.8449(3) -0.4596(3) 0.0324(11) Uani 1 1 d . . . . .
H46 H 0.980571 0.825711 -0.515315 0.039 Uiso 1 1 calc R U . . .
C47 C 0.9091(5) 0.9179(3) -0.4235(4) 0.0417(14) Uani 1 1 d . . . . .
H47 H 0.858759 0.950264 -0.454349 0.050 Uiso 1 1 calc R U . . .
C48 C 0.9103(6) 0.9437(3) -0.3411(4) 0.0488(16) Uani 1 1 d . . . . .
H48 H 0.857941 0.992635 -0.313959 0.059 Uiso 1 1 calc R U . . .
C49 C 0.9880(5) 0.8980(3) -0.2983(4) 0.0370(12) Uani 1 1 d . . . . .
H49 H 0.989257 0.918362 -0.243036 0.044 Uiso 1 1 calc R U . . .
C50 C 1.0624(4) 0.6935(3) -0.2091(3) 0.0225(9) Uani 1 1 d . . . . .
C51 C 0.9863(4) 0.6443(3) -0.2392(3) 0.0248(9) Uani 1 1 d . . . . .
H51 H 0.981406 0.656464 -0.297827 0.030 Uiso 1 1 calc R U . . .
C52 C 0.9179(4) 0.5786(3) -0.1872(3) 0.0319(11) Uani 1 1 d . . . . .
H52 H 0.868679 0.546407 -0.210608 0.038 Uiso 1 1 calc R U . . .
C53 C 0.9219(5) 0.5603(4) -0.1007(4) 0.0387(12) Uani 1 1 d . . . . .
H53 H 0.875015 0.515994 -0.064205 0.046 Uiso 1 1 calc R U . . .
C54 C 0.9951(5) 0.6078(4) -0.0685(4) 0.0424(13) Uani 1 1 d . . . . .
H54 H 0.998406 0.596044 -0.009450 0.051 Uiso 1 1 calc R U . . .
C55 C 1.0637(4) 0.6723(3) -0.1217(3) 0.0327(11) Uani 1 1 d . . . . .
H55 H 1.113754 0.703371 -0.097916 0.039 Uiso 1 1 calc R U . . .
Cl2S Cl 1.38547(12) 1.42203(9) 0.23910(10) 0.0463(3) Uani 1 1 d . . . . .
Cl3S Cl 1.29190(15) 1.24831(10) 0.29908(11) 0.0563(4) Uani 1 1 d . . . . .
C1S C 1.4159(6) 1.3087(4) 0.2627(5) 0.0531(16) Uani 1 1 d . . . . .
H1SA H 1.471783 1.282216 0.208315 0.064 Uiso 1 1 calc R U . . .
H1SB H 1.459076 1.303359 0.308481 0.064 Uiso 1 1 calc R U . . .
C4S C 1.2399(8) 1.2284(10) 0.0712(9) 0.0963(11) Uani 0.736(5) 1 d D . P A 1
H4SA H 1.173153 1.274383 0.094592 0.116 Uiso 0.736(5) 1 calc R U P A 1
H4SB H 1.242037 1.184512 0.120145 0.116 Uiso 0.736(5) 1 calc R U P A 1
Cl5S Cl 1.3794(3) 1.2779(3) 0.0330(3) 0.0963(11) Uani 0.736(5) 1 d D . P A 1
Cl6S Cl 1.2116(3) 1.1751(3) -0.0156(3) 0.0963(11) Uani 0.736(5) 1 d D . P A 1
C4T C 1.2481(15) 1.208(2) 0.087(2) 0.0963(11) Uani 0.264(5) 1 d D . P A 2
H4TA H 1.222347 1.196761 0.152280 0.116 Uiso 0.264(5) 1 calc R U P A 2
H4TB H 1.197064 1.259998 0.073187 0.116 Uiso 0.264(5) 1 calc R U P A 2
Cl5T Cl 1.4023(8) 1.2316(8) 0.0505(8) 0.0963(11) Uani 0.264(5) 1 d D . P A 2
Cl6T Cl 1.2273(7) 1.1145(8) 0.0344(7) 0.0963(11) Uani 0.264(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Se1 2.4837(5) 2_766 ?
Pt1 P1 2.2384(10) . ?
Pt1 P2 2.2798(11) . ?
Pt1 N1 2.119(3) . ?
Se1 C3 1.916(4) . ?
P1 C6 1.837(4) . ?
P1 C8 1.813(4) . ?
P1 C14 1.814(5) . ?
P2 C7 1.839(4) . ?
P2 C20 1.801(4) . ?
P2 C26 1.809(4) . ?
N1 C1 1.350(5) . ?
N1 C5 1.334(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(6) . ?
C3 C4 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.540(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.392(6) . ?
C8 C13 1.382(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 C19 1.390(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(6) . ?
C20 C25 1.389(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(6) . ?
C26 C31 1.403(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(6) . ?
C31 H31 0.9500 . ?
B1 C32 1.656(6) . ?
B1 C38 1.642(7) . ?
B1 C44 1.659(6) . ?
B1 C50 1.651(6) . ?
C32 C33 1.397(7) . ?
C32 C37 1.403(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.409(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.400(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(6) . ?
C38 C43 1.403(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(6) . ?
C44 C49 1.402(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.407(6) . ?
C50 C55 1.401(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(7) . ?
C55 H55 0.9500 . ?
Cl2S C1S 1.758(6) . ?
Cl3S C1S 1.702(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S Cl5S 1.761(7) . ?
C4S Cl6S 1.762(7) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C4T Cl5T 1.763(7) . ?
C4T Cl6T 1.762(7) . ?

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
P1 Pt1 Se1 87.93(3) . 2_766 ?
P1 Pt1 P2 86.11(4) . . ?
P2 Pt1 Se1 171.62(3) . 2_766 ?
N1 Pt1 Se1 92.71(8) . 2_766 ?
N1 Pt1 P1 178.30(9) . . ?
N1 Pt1 P2 93.40(8) . . ?
C3 Se1 Pt1 106.38(11) . 2_766 ?
C6 P1 Pt1 107.48(14) . . ?
C8 P1 Pt1 117.56(14) . . ?
C8 P1 C6 104.76(19) . . ?
C8 P1 C14 106.90(19) . . ?
C14 P1 Pt1 112.68(13) . . ?
C14 P1 C6 106.7(2) . . ?
C7 P2 Pt1 107.55(14) . . ?
C20 P2 Pt1 117.64(14) . . ?
C20 P2 C7 105.2(2) . . ?
C20 P2 C26 106.8(2) . . ?
C26 P2 Pt1 112.42(14) . . ?
C26 P2 C7 106.5(2) . . ?
C1 N1 Pt1 121.3(3) . . ?
C5 N1 Pt1 119.1(2) . . ?
C5 N1 C1 118.6(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 Se1 118.9(3) . . ?
C4 C3 Se1 123.1(3) . . ?
C4 C3 C2 117.9(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
P1 C6 H6A 110.1 . . ?
P1 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 P1 107.8(3) . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
P2 C7 H7A 109.9 . . ?
P2 C7 H7B 109.9 . . ?
C6 C7 P2 109.0(3) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 P1 119.1(3) . . ?
C13 C8 P1 121.6(4) . . ?
C13 C8 C9 119.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.0(5) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P1 119.2(3) . . ?
C15 C14 C19 119.3(4) . . ?
C19 C14 P1 121.4(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P2 118.5(3) . . ?
C25 C20 P2 122.4(4) . . ?
C25 C20 C21 119.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 120.6(5) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 123.5(4) . . ?
C27 C26 C31 118.8(4) . . ?
C31 C26 P2 117.6(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C32 B1 C44 110.2(3) . . ?
C38 B1 C32 108.9(3) . . ?
C38 B1 C44 111.2(4) . . ?
C38 B1 C50 107.7(3) . . ?
C50 B1 C32 111.2(4) . . ?
C50 B1 C44 107.7(3) . . ?
C33 C32 B1 122.7(4) . . ?
C33 C32 C37 115.0(4) . . ?
C37 C32 B1 122.3(4) . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.6(5) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(6) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 118.5 . . ?
C36 C37 C32 122.9(5) . . ?
C36 C37 H37 118.5 . . ?
C39 C38 B1 122.2(4) . . ?
C43 C38 B1 123.1(4) . . ?
C43 C38 C39 114.6(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.6(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.7(5) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 118.3 . . ?
C42 C43 C38 123.4(4) . . ?
C42 C43 H43 118.3 . . ?
C45 C44 B1 123.5(4) . . ?
C49 C44 B1 121.6(4) . . ?
C49 C44 C45 114.8(4) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.6(4) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(5) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 118.4 . . ?
C48 C49 C44 123.1(5) . . ?
C48 C49 H49 118.4 . . ?
C51 C50 B1 120.8(4) . . ?
C55 C50 B1 124.0(4) . . ?
C55 C50 C51 115.0(4) . . ?
C50 C51 H51 118.5 . . ?
C52 C51 C50 123.1(4) . . ?
C52 C51 H51 118.5 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(5) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 118.7 . . ?
C54 C55 C50 122.7(5) . . ?
C54 C55 H55 118.7 . . ?
Cl2S C1S H1SA 108.4 . . ?
Cl2S C1S H1SB 108.4 . . ?
Cl3S C1S Cl2S 115.5(4) . . ?
Cl3S C1S H1SA 108.4 . . ?
Cl3S C1S H1SB 108.4 . . ?
H1SA C1S H1SB 107.5 . . ?
H4SA C4S H4SB 108.1 . . ?
Cl5S C4S H4SA 109.5 . . ?
Cl5S C4S H4SB 109.5 . . ?
Cl5S C4S Cl6S 110.7(6) . . ?
Cl6S C4S H4SA 109.5 . . ?
Cl6S C4S H4SB 109.5 . . ?
H4TA C4T H4TB 108.2 . . ?
Cl5T C4T H4TA 109.7 . . ?
Cl5T C4T H4TB 109.7 . . ?
Cl6T C4T H4TA 109.7 . . ?
Cl6T C4T H4TB 109.7 . . ?
Cl6T C4T Cl5T 110.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C6 C7 -44.3(3) . . . . ?
Pt1 P1 C8 C9 -32.9(4) . . . . ?
Pt1 P1 C8 C13 148.9(4) . . . . ?
Pt1 P1 C14 C15 -40.4(4) . . . . ?
Pt1 P1 C14 C19 140.8(3) . . . . ?
Pt1 P2 C7 C6 -35.3(3) . . . . ?
Pt1 P2 C20 C21 -47.8(4) . . . . ?
Pt1 P2 C20 C25 134.6(3) . . . . ?
Pt1 P2 C26 C27 113.1(4) . . . . ?
Pt1 P2 C26 C31 -66.6(3) . . . . ?
Pt1 N1 C1 C2 163.2(3) . . . . ?
Pt1 N1 C5 C4 -163.5(3) . . . . ?
Se1 C3 C4 C5 171.3(3) . . . . ?
P1 C6 C7 P2 50.5(4) . . . . ?
P1 C8 C9 C10 -177.5(3) . . . . ?
P1 C8 C13 C12 176.8(5) . . . . ?
P1 C14 C15 C16 -178.6(4) . . . . ?
P1 C14 C19 C18 179.5(4) . . . . ?
P2 C20 C21 C22 -176.4(4) . . . . ?
P2 C20 C25 C24 177.3(4) . . . . ?
P2 C26 C27 C28 179.8(4) . . . . ?
P2 C26 C31 C30 -178.1(3) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
C1 N1 C5 C4 5.1(6) . . . . ?
C1 C2 C3 Se1 -171.4(3) . . . . ?
C1 C2 C3 C4 6.8(6) . . . . ?
C2 C3 C4 C5 -6.8(6) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C5 N1 C1 C2 -5.1(6) . . . . ?
C6 P1 C8 C9 86.3(4) . . . . ?
C6 P1 C8 C13 -91.9(4) . . . . ?
C6 P1 C14 C15 -158.1(4) . . . . ?
C6 P1 C14 C19 23.0(4) . . . . ?
C7 P2 C20 C21 71.9(4) . . . . ?
C7 P2 C20 C25 -105.7(4) . . . . ?
C7 P2 C26 C27 -4.5(4) . . . . ?
C7 P2 C26 C31 175.8(3) . . . . ?
C8 P1 C6 C7 -170.0(3) . . . . ?
C8 P1 C14 C15 90.2(4) . . . . ?
C8 P1 C14 C19 -88.6(4) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C8 C13 C12 -1.3(8) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C12 C13 C8 1.2(9) . . . . ?
C13 C8 C9 C10 0.6(7) . . . . ?
C14 P1 C6 C7 76.8(3) . . . . ?
C14 P1 C8 C9 -160.7(3) . . . . ?
C14 P1 C8 C13 21.1(4) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C15 C14 C19 C18 0.7(7) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C17 C18 C19 C14 -1.2(8) . . . . ?
C19 C14 C15 C16 0.3(7) . . . . ?
C20 P2 C7 C6 -161.4(3) . . . . ?
C20 P2 C26 C27 -116.5(4) . . . . ?
C20 P2 C26 C31 63.8(4) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C21 C20 C25 C24 -0.3(7) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C23 C24 C25 1.2(9) . . . . ?
C23 C24 C25 C20 -1.0(8) . . . . ?
C25 C20 C21 C22 1.3(7) . . . . ?
C26 P2 C7 C6 85.4(3) . . . . ?
C26 P2 C20 C21 -175.2(3) . . . . ?
C26 P2 C20 C25 7.2(4) . . . . ?
C26 C27 C28 C29 -1.0(7) . . . . ?
C27 C26 C31 C30 2.2(6) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C26 -2.2(7) . . . . ?
C31 C26 C27 C28 -0.6(7) . . . . ?
B1 C32 C33 C34 -178.9(4) . . . . ?
B1 C32 C37 C36 -179.7(4) . . . . ?
B1 C38 C39 C40 -179.0(4) . . . . ?
B1 C38 C43 C42 179.6(4) . . . . ?
B1 C44 C45 C46 176.6(4) . . . . ?
B1 C44 C49 C48 -175.3(5) . . . . ?
B1 C50 C51 C52 176.0(4) . . . . ?
B1 C50 C55 C54 -176.6(5) . . . . ?
C32 B1 C38 C39 91.6(5) . . . . ?
C32 B1 C38 C43 -85.5(5) . . . . ?
C32 B1 C44 C45 148.2(4) . . . . ?
C32 B1 C44 C49 -36.4(6) . . . . ?
C32 B1 C50 C51 164.2(4) . . . . ?
C32 B1 C50 C55 -19.5(6) . . . . ?
C32 C33 C34 C35 -2.4(8) . . . . ?
C33 C32 C37 C36 0.1(7) . . . . ?
C33 C34 C35 C36 1.9(9) . . . . ?
C34 C35 C36 C37 -0.5(9) . . . . ?
C35 C36 C37 C32 -0.5(8) . . . . ?
C37 C32 C33 C34 1.3(7) . . . . ?
C38 B1 C32 C33 -164.6(4) . . . . ?
C38 B1 C32 C37 15.1(5) . . . . ?
C38 B1 C44 C45 27.4(5) . . . . ?
C38 B1 C44 C49 -157.1(4) . . . . ?
C38 B1 C50 C51 -76.6(5) . . . . ?
C38 B1 C50 C55 99.7(5) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C39 C38 C43 C42 2.2(6) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C40 C41 C42 C43 0.6(7) . . . . ?
C41 C42 C43 C38 -1.8(7) . . . . ?
C43 C38 C39 C40 -1.6(6) . . . . ?
C44 B1 C32 C33 73.2(5) . . . . ?
C44 B1 C32 C37 -107.1(5) . . . . ?
C44 B1 C38 C39 -146.8(4) . . . . ?
C44 B1 C38 C43 36.0(5) . . . . ?
C44 B1 C50 C51 43.4(5) . . . . ?
C44 B1 C50 C55 -140.3(4) . . . . ?
C44 C45 C46 C47 -0.5(7) . . . . ?
C45 C44 C49 C48 0.5(7) . . . . ?
C45 C46 C47 C48 -1.3(8) . . . . ?
C46 C47 C48 C49 2.7(9) . . . . ?
C47 C48 C49 C44 -2.3(9) . . . . ?
C49 C44 C45 C46 0.9(6) . . . . ?
C50 B1 C32 C33 -46.1(6) . . . . ?
C50 B1 C32 C37 133.6(4) . . . . ?
C50 B1 C38 C39 -29.0(5) . . . . ?
C50 B1 C38 C43 153.8(4) . . . . ?
C50 B1 C44 C45 -90.4(5) . . . . ?
C50 B1 C44 C49 85.0(5) . . . . ?
C50 C51 C52 C53 1.0(8) . . . . ?
C51 C50 C55 C54 -0.2(7) . . . . ?
C51 C52 C53 C54 -0.5(8) . . . . ?
C52 C53 C54 C55 -0.2(9) . . . . ?
C53 C54 C55 C50 0.6(9) . . . . ?
C55 C50 C51 C52 -0.6(7) . . . . ?

_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 0.000 73.7 21.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT972_sd45                
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From Pt1            -2.51 eA-3  
RESPONSE: 
We found two molecules of dichloromethane solvated per 
asymmetric unit 
of the complex. While one of them was located well, elongated 
thermal ellipsoids on the second one indicated disorder. This 
disorder was modeled between two positions with an occupancy 
ratio of 0.74:0.26. Appropriate restraints and constraints 
were used to keep the bond distances, angles, and thermal 
ellipsoids meaningful. Additional residual electron density 
peaks were found which could not be identified to a meaningful 
solvent model. The latter were MASK'ed using OLEX2 (which suggest 
21 electrons per asymmetric unit). No efforts were made to identify 
the MASK'ed solvent, in the absence of any usable information. 


After the MASK was placed, the electron density maps followed 
by least squares refinement cycles showed positive and negative 
electron density near the disordered dichloromethane. We 
carried out trial MASK after removing the disordered 
dichloromethane from the structure model. As expected, 
the reliability factors decreased reasonably (in addition 
to the proportionally increased mask electron count), but 
notably the larger residual electron density peaks were 
not present. The latter clearly points the residual electron 
density peaks in the reported structure is most likely due 
to the inadequacies in the disorder modeling (possibly additional 
disorder) of the solvent molecules. 

Given the former model with two solvated dichlormethane is 
closer to the actual formula unit, we have chosen to report 
the former.

It should be noted, for this family of compounds with 
solvated dichloromethane, the crystals remain very unstable 
and cracks significantly outside the 
mother liquor. Although the crystal was mounted rapidly
with extreme precaution, the structural model clearly indicates
presence of disordered dichlormethane, in addition to the 
masked solvent. No further efforts were made to recollect
the data using more crystal(s) to minimize/eliminate the 
positive and negative residual electron density peaks.
;
####################################################################### 
# 
# 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_oMP-14Mo1-platon_sq-2180266
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r5h
_database_code_depnum_ccdc_archive 'CCDC 2180266'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H37 Cl3 Fe N2 P2 Pt S2'
_chemical_formula_weight         1089.11

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.91430(10)
_cell_length_b                   12.5170(2)
_cell_length_c                   18.0875(3)
_cell_angle_alpha                83.9050(10)
_cell_angle_beta                 76.9550(10)
_cell_angle_gamma                80.5420(10)
_cell_volume                     2151.38(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    22112
_cell_measurement_theta_min      2.6270
_cell_measurement_theta_max      31.1680

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.978
_shelx_estimated_absorpt_T_min   0.382
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_T_min  0.64678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.547
_oxdiff_exptl_absorpt_empirical_full_max 1.825
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            41553
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         31.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0775536000
_diffrn_orient_matrix_UB_12      -0.0245723000
_diffrn_orient_matrix_UB_13      -0.0376508000
_diffrn_orient_matrix_UB_21      0.0303320000
_diffrn_orient_matrix_UB_22      -0.0318545000
_diffrn_orient_matrix_UB_23      -0.0708420000
_diffrn_orient_matrix_UB_31      0.0070937000
_diffrn_orient_matrix_UB_32      -0.1319830000
_diffrn_orient_matrix_UB_33      0.0240781000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  22.00   0.40    0.25    --  -48.17  22.00 -43.00  125
  2  ω    -25.00  25.00   0.40    0.25    --  -48.17  19.00  90.00  125
  3  ω    -55.00 -25.00   0.40    0.25    --  -48.17 -77.00  60.00   75
  4  ω    -85.00 -47.00   0.40    0.25    --  -48.17 -22.00 150.00   95
  5  ω    -91.00 -65.00   0.40    1.00    --  -86.25 -77.00 120.00   65
  6  ω    -90.00 -62.00   0.40    1.00    --  -86.25 -79.00 109.47   70
  7  ω    -89.00 -63.00   0.40    1.00    --  -86.25 -77.00  60.00   65
  8  ω    -89.00 -64.20   0.40    1.00    --  -86.25 -76.00  18.26   62
  9  ω    -89.00 -63.00   0.40    1.00    --  -86.25 -77.00  30.00   65
 10  ω    -93.00 -67.00   0.40    1.00    --  -86.25 -67.00  27.00   65
 11  ω    -97.00 -61.80   0.40    1.00    --  -86.25 -80.00  83.63   88
 12  ω   -104.00 -78.00   0.40    0.25    --  -48.17 -77.00  60.00   65
 13  ω   -112.20 -63.00   0.40    1.00    --  -86.25 -77.00   0.00  123
 14  ω   -106.00 -68.80   0.40    1.00    --  -86.25 -70.00  42.09   93
 15  ω    -94.00 -64.00   0.40    1.00    --  -86.25 -75.00  65.03   75
 16  ω   -103.00 -67.80   0.40    1.00    --  -86.25 -69.00 115.34   88
 17  ω    -99.00 -63.00   0.40    1.00    --  -86.25 -77.00  97.12   90
 18  ω   -106.00 -64.00   0.40    1.00    --  -86.25 -77.00   9.47  105
 19  ω   -110.20 -63.00   0.40    1.00    --  -86.25 -77.00  90.00  118
 20  ω   -118.00 -80.00   0.40    1.00    --  -86.25 -22.00 150.00   95
 21  ω   -123.00 -87.00   0.40    0.25    --  -48.17 -22.00 150.00   90
 22  ω   -130.00 -92.00   0.40    1.00    --  -86.25 -57.00 120.00   95
 23  ω   -130.00-104.00   0.40    1.00    --  -86.25 -80.00  83.63   65
 24  ω   -138.00-110.80   0.40    1.00    --  -86.25 -69.00 115.34   68
 25  ω   -153.00-109.00   0.40    1.00    --  -86.25 -76.00  18.26  110
 26  ω   -153.00-119.00   0.40    1.00    --  -86.25 -77.00   0.00   85
 27  ω    -55.00 -23.00   0.40    1.00    --  -86.25  57.00 120.00   80
 28  ω    -64.00 -24.00   0.40    1.00    --  -86.25  57.00  60.00  100
 29  ω     46.00  72.00   0.40    0.25    --   48.17  37.00  60.00   65
 30  ω     35.00 107.00   0.40    0.25    --   48.17  57.00 120.00  180
 31  ω     38.00  92.00   0.40    0.25    --   48.17  37.00   0.00  135
 32  ω     51.00  80.20   0.40    0.25    --   48.17  22.00 -43.00   73
 33  ω     28.00  70.00   0.40    0.25    --   48.17  77.00  30.00  105
 34  ω    139.00 177.00   0.40    1.00    --  107.39  22.00 -43.00   95
 35  ω    149.00 174.20   0.40    1.00    --  107.39  77.00 -60.00   63
 36  ω     96.00 127.20   0.40    1.00    --  107.39  22.00 -43.00   78
 37  ω     92.00 164.00   0.40    1.00    --  107.39  77.00  30.00  180
 38  ω     97.00 122.20   0.40    1.00    --  107.39  77.00 -60.00   63
 39  ω     93.00 163.00   0.40    1.00    --  107.39  77.00   0.00  175
 40  ω     98.00 171.20   0.40    1.00    --  107.39  57.00  90.00  183
 41  ω     67.00 105.00   0.40    1.00    --  107.39 -99.00   0.00   95
 42  ω     67.00 102.20   0.40    1.00    --  107.39-125.00  90.00   88
 43  ω     35.00  65.00   0.40    1.00    --  107.39 -57.00  90.00   75
 44  ω     36.00  91.20   0.40    1.00    --  107.39 -99.00  90.00  138
 45  ω     38.00  64.00   0.40    1.00    --  107.39 -57.00   0.00   65
 46  ω     35.00  61.00   0.40    1.00    --  107.39 -57.00 -60.00   65
 47  ω     36.00  62.80   0.40    1.00    --  107.39 -57.00-120.00   67
 48  ω     35.00  65.00   0.40    1.00    --  107.39 -57.00-150.00   75
 49  ω     37.00  87.00   0.40    1.00    --  107.39 -77.00-150.00  125
 50  ω     39.00  94.20   0.40    1.00    --  107.39 -99.00-150.00  138
 51  ω     68.00  93.20   0.40    0.25    --   48.17-125.00 -90.00   63
 52  ω     37.00  93.00   0.40    1.00    --  107.39-125.00 -30.00  140
 53  ω     38.00  62.80   0.40    1.00    --  107.39 -57.00 -30.00   62
 54  ω     35.00  64.20   0.40    1.00    --  107.39 -99.00   0.00   73
 55  ω     -7.00  26.20   0.40    0.25    --   48.17 -22.00 150.00   83
 56  ω     95.00 146.20   0.40    1.00    --  107.39  57.00-180.00  128
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
017f79c41b087d28ec2c950408cd0a396200959c9ae
;
_diffrn_oxdiff_digest_hkl        
;
012ab3b14930af34a3a87ad874fb38c250324d
;
_reflns_number_total             10798
_reflns_number_gt                9262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    
'Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP 3.0 for windows'
_computing_publication_material  WinGx-2020.1
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10798
_refine_ls_number_parameters     469
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8321(2) 0.7028(2) 0.61141(15) 0.0413(6) Uani 1 1 d . . . . .
C2 C 0.9296(3) 0.7097(2) 0.65683(17) 0.0498(7) Uani 1 1 d . . . . .
H2 H 0.917134 0.692624 0.709015 0.060 Uiso 1 1 calc R U . . .
C3 C 1.0492(3) 0.7470(3) 0.6090(2) 0.0620(8) Uani 1 1 d . . . . .
H3 H 1.128595 0.759179 0.624244 0.074 Uiso 1 1 calc R U . . .
C4 C 1.0269(3) 0.7625(3) 0.53428(19) 0.0596(8) Uani 1 1 d . . . . .
H4 H 1.089778 0.786209 0.491732 0.072 Uiso 1 1 calc R U . . .
C5 C 0.8942(3) 0.7362(2) 0.53418(16) 0.0501(7) Uani 1 1 d . . . . .
H5 H 0.853959 0.739827 0.492071 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7176(3) 0.9348(2) 0.68318(15) 0.0400(6) Uani 1 1 d . . . . .
C7 C 0.6894(3) 0.9582(2) 0.60887(15) 0.0428(6) Uani 1 1 d . . . . .
H7 H 0.611160 0.943671 0.593643 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8008(3) 1.0073(2) 0.56221(18) 0.0534(7) Uani 1 1 d . . . . .
H8 H 0.808632 1.029963 0.510956 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8971(3) 1.0158(3) 0.60634(18) 0.0556(8) Uani 1 1 d . . . . .
H9 H 0.979559 1.045617 0.589283 0.067 Uiso 1 1 calc R U . . .
C10 C 0.8488(3) 0.9718(2) 0.68100(17) 0.0515(7) Uani 1 1 d . . . . .
H10 H 0.893483 0.967459 0.721452 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7134(3) 0.5185(2) 0.67715(16) 0.0461(6) Uani 1 1 d . . . . .
C12 C 0.8409(3) 0.4609(3) 0.6426(2) 0.0691(9) Uani 1 1 d . . . . .
H12 H 0.901485 0.494688 0.603737 0.083 Uiso 1 1 calc R U . . .
C13 C 0.8768(4) 0.3532(3) 0.6664(2) 0.0808(11) Uani 1 1 d . . . . .
H13 H 0.961477 0.314683 0.643103 0.097 Uiso 1 1 calc R U . . .
C14 C 0.7891(4) 0.3034(3) 0.7237(2) 0.0770(10) Uani 1 1 d . . . . .
H14 H 0.812613 0.230299 0.738108 0.092 Uiso 1 1 calc R U . . .
C15 C 0.6668(4) 0.3602(3) 0.7602(2) 0.0671(9) Uani 1 1 d . . . . .
H15 H 0.609387 0.326835 0.800922 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6288(3) 0.4669(2) 0.73652(18) 0.0524(7) Uani 1 1 d . . . . .
H16 H 0.544645 0.504787 0.761028 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6108(3) 0.6554(2) 0.55343(15) 0.0486(7) Uani 1 1 d . U . . .
C18 C 0.6610(4) 0.5692(3) 0.5074(2) 0.0759(10) Uani 1 1 d . U . . .
H18 H 0.719258 0.509215 0.523224 0.091 Uiso 1 1 calc R U . . .
C19 C 0.6236(6) 0.5736(5) 0.4380(2) 0.1066(15) Uani 1 1 d . U . . .
H19 H 0.657536 0.515877 0.407329 0.128 Uiso 1 1 calc R U . . .
C20 C 0.5388(6) 0.6596(5) 0.4133(2) 0.1087(17) Uani 1 1 d . U . . .
H20 H 0.514705 0.660492 0.366442 0.130 Uiso 1 1 calc R U . . .
C21 C 0.4891(5) 0.7447(4) 0.4579(2) 0.0927(13) Uani 1 1 d . U . . .
H21 H 0.431345 0.804257 0.441165 0.111 Uiso 1 1 calc R U . . .
C22 C 0.5244(4) 0.7431(3) 0.52801(18) 0.0640(8) Uani 1 1 d . U . . .
H22 H 0.489668 0.801353 0.558149 0.077 Uiso 1 1 calc R U . . .
C23 C 0.7098(3) 0.8036(2) 0.82675(14) 0.0417(6) Uani 1 1 d . . . . .
C24 C 0.7114(3) 0.6931(2) 0.84496(16) 0.0506(7) Uani 1 1 d . . . . .
H24 H 0.655988 0.655570 0.824900 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7949(3) 0.6380(3) 0.89279(19) 0.0664(9) Uani 1 1 d . . . . .
H25 H 0.795243 0.563857 0.904530 0.080 Uiso 1 1 calc R U . . .
C26 C 0.8770(3) 0.6919(3) 0.9229(2) 0.0699(9) Uani 1 1 d . . . . .
H26 H 0.933535 0.654644 0.954677 0.084 Uiso 1 1 calc R U . . .
C27 C 0.8749(3) 0.8011(3) 0.90578(19) 0.0689(10) Uani 1 1 d . . . . .
H27 H 0.930424 0.837705 0.926414 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7920(3) 0.8585(3) 0.85840(17) 0.0542(7) Uani 1 1 d . . . . .
H28 H 0.791170 0.932904 0.847825 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5068(2) 0.9905(2) 0.81037(15) 0.0392(6) Uani 1 1 d . . . . .
C30 C 0.4795(3) 1.0892(2) 0.77036(18) 0.0496(7) Uani 1 1 d . . . . .
H30 H 0.514269 1.096396 0.718118 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4009(3) 1.1775(3) 0.8075(2) 0.0632(9) Uani 1 1 d . . . . .
H31 H 0.381961 1.243183 0.779915 0.076 Uiso 1 1 calc R U . . .
C32 C 0.3507(3) 1.1685(3) 0.8846(2) 0.0687(9) Uani 1 1 d . . . . .
H32 H 0.297904 1.227859 0.909447 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3786(4) 1.0721(3) 0.9247(2) 0.0698(9) Uani 1 1 d . . . . .
H33 H 0.345957 1.066361 0.977152 0.084 Uiso 1 1 calc R U . . .
C34 C 0.4554(3) 0.9823(3) 0.88817(17) 0.0555(7) Uani 1 1 d . . . . .
H34 H 0.472258 0.916502 0.916081 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2559(3) 0.5663(2) 0.76794(16) 0.0436(6) Uani 1 1 d . . . . .
C36 C 0.1572(3) 0.5067(3) 0.7563(2) 0.0579(8) Uani 1 1 d . . . . .
H36 H 0.136933 0.509070 0.708313 0.069 Uiso 1 1 calc R U . . .
C37 C 0.0894(4) 0.4441(3) 0.8155(2) 0.0735(10) Uani 1 1 d . . . . .
H37 H 0.024323 0.404925 0.805591 0.088 Uiso 1 1 calc R U . . .
C38 C 0.2048(4) 0.4928(3) 0.8975(2) 0.0676(9) Uani 1 1 d . . . . .
H38 H 0.222927 0.488422 0.946113 0.081 Uiso 1 1 calc R U . . .
C39 C 0.2777(3) 0.5587(2) 0.84120(18) 0.0528(7) Uani 1 1 d . . . . .
H39 H 0.341445 0.597735 0.852784 0.063 Uiso 1 1 calc R U . . .
C40 C 0.2233(2) 0.9505(2) 0.75840(19) 0.0496(7) Uani 1 1 d . . . . .
C41 C 0.2685(3) 0.9744(3) 0.6805(2) 0.0617(8) Uani 1 1 d . . . . .
H41 H 0.327240 0.921865 0.650994 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2279(4) 1.0739(3) 0.6469(3) 0.0839(11) Uani 1 1 d . . . . .
H42 H 0.263081 1.087113 0.595082 0.101 Uiso 1 1 calc R U . . .
C43 C 0.0959(4) 1.1292(4) 0.7574(4) 0.0972(16) Uani 1 1 d . . . . .
H43 H 0.035057 1.182911 0.784787 0.117 Uiso 1 1 calc R U . . .
C44 C 0.1311(3) 1.0320(3) 0.7970(3) 0.0723(10) Uani 1 1 d . . . . .
H44 H 0.093620 1.021405 0.848737 0.087 Uiso 1 1 calc R U . . .
P1 P 0.66230(6) 0.65882(5) 0.64386(4) 0.03669(14) Uani 1 1 d . . . . .
P2 P 0.60345(6) 0.87174(5) 0.76155(4) 0.03442(13) Uani 1 1 d . . . . .
S1 S 0.34809(7) 0.63646(6) 0.68908(4) 0.04397(15) Uani 1 1 d . . . . .
S2 S 0.27381(7) 0.82851(6) 0.80699(4) 0.05015(17) Uani 1 1 d . . . . .
Fe1 Fe 0.86981(3) 0.85606(3) 0.60662(2) 0.04136(9) Uani 1 1 d . . . . .
Pt1 Pt 0.48102(2) 0.75227(2) 0.72622(2) 0.03270(4) Uani 1 1 d . . . . .
N1 N 0.1101(3) 0.4355(3) 0.88603(19) 0.0769(8) Uani 1 1 d . . . . .
N2 N 0.1413(4) 1.1526(3) 0.6837(3) 0.1005(12) Uani 1 1 d . . . . .


_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
C1 C2 1.421(4) . ?
C1 C5 1.441(4) . ?
C1 P1 1.809(3) . ?
C1 Fe1 2.003(3) . ?
C2 C3 1.417(4) . ?
C2 Fe1 2.016(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(5) . ?
C3 Fe1 2.062(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(4) . ?
C4 Fe1 2.077(3) . ?
C4 H4 0.9300 . ?
C5 Fe1 2.044(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(4) . ?
C6 C10 1.441(4) . ?
C6 P2 1.802(3) . ?
C6 Fe1 2.006(2) . ?
C7 C8 1.414(4) . ?
C7 Fe1 2.015(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(4) . ?
C8 Fe1 2.048(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.412(4) . ?
C9 Fe1 2.061(3) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.035(3) . ?
C10 H10 0.9300 . ?
C11 C16 1.378(4) . ?
C11 C12 1.396(4) . ?
C11 P1 1.823(3) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.383(5) . ?
C17 C18 1.390(4) . ?
C17 P1 1.827(3) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.354(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.386(4) . ?
C23 C28 1.393(4) . ?
C23 P2 1.811(3) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.383(4) . ?
C29 C34 1.383(4) . ?
C29 P2 1.826(2) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.361(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C39 1.381(4) . ?
C35 C36 1.388(4) . ?
C35 S1 1.746(3) . ?
C36 C37 1.372(5) . ?
C36 H36 0.9300 . ?
C37 N1 1.327(5) . ?
C37 H37 0.9300 . ?
C38 N1 1.334(5) . ?
C38 C39 1.388(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C44 1.386(4) . ?
C40 C41 1.395(5) . ?
C40 S2 1.737(3) . ?
C41 C42 1.367(5) . ?
C41 H41 0.9300 . ?
C42 N2 1.325(5) . ?
C42 H42 0.9300 . ?
C43 N2 1.324(6) . ?
C43 C44 1.379(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
P1 Pt1 2.2995(6) . ?
P2 Pt1 2.2951(6) . ?
S1 Pt1 2.3502(6) . ?
S2 Pt1 2.3585(6) . ?

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
C2 C1 C5 107.3(2) . . ?
C2 C1 P1 126.6(2) . . ?
C5 C1 P1 126.1(2) . . ?
C2 C1 Fe1 69.81(16) . . ?
C5 C1 Fe1 70.69(15) . . ?
P1 C1 Fe1 125.31(13) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Fe1 71.43(17) . . ?
C1 C2 Fe1 68.79(16) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.5 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 70.73(17) . . ?
C2 C3 Fe1 67.95(15) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 109.1(3) . . ?
C3 C4 Fe1 69.57(17) . . ?
C5 C4 Fe1 68.76(15) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
Fe1 C4 H4 127.8 . . ?
C4 C5 C1 107.3(3) . . ?
C4 C5 Fe1 71.29(18) . . ?
C1 C5 Fe1 67.61(15) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 126.3 . . ?
C7 C6 C10 106.8(2) . . ?
C7 C6 P2 123.79(19) . . ?
C10 C6 P2 129.4(2) . . ?
C7 C6 Fe1 69.60(14) . . ?
C10 C6 Fe1 70.18(15) . . ?
P2 C6 Fe1 125.55(14) . . ?
C8 C7 C6 108.4(2) . . ?
C8 C7 Fe1 70.89(16) . . ?
C6 C7 Fe1 68.90(15) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.0 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe1 70.58(18) . . ?
C7 C8 Fe1 68.37(16) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.8 . . ?
C8 C9 C10 108.9(3) . . ?
C8 C9 Fe1 69.62(17) . . ?
C10 C9 Fe1 68.85(17) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe1 C9 H9 127.6 . . ?
C9 C10 C6 107.6(3) . . ?
C9 C10 Fe1 70.83(17) . . ?
C6 C10 Fe1 68.03(15) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.5 . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 P1 121.5(2) . . ?
C12 C11 P1 120.1(2) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 121.1(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 P1 119.3(2) . . ?
C18 C17 P1 121.9(3) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.5(4) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 P2 119.2(2) . . ?
C28 C23 P2 122.1(2) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C30 C29 C34 118.6(2) . . ?
C30 C29 P2 121.0(2) . . ?
C34 C29 P2 120.4(2) . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.1(3) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C39 C35 C36 115.9(3) . . ?
C39 C35 S1 126.0(2) . . ?
C36 C35 S1 118.0(2) . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N1 C37 C36 124.7(3) . . ?
N1 C37 H37 117.6 . . ?
C36 C37 H37 117.6 . . ?
N1 C38 C39 123.8(3) . . ?
N1 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C35 C39 C38 120.1(3) . . ?
C35 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C44 C40 C41 115.3(3) . . ?
C44 C40 S2 120.2(3) . . ?
C41 C40 S2 124.5(2) . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
N2 C42 C41 123.8(5) . . ?
N2 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
N2 C43 C44 125.7(4) . . ?
N2 C43 H43 117.2 . . ?
C44 C43 H43 117.2 . . ?
C43 C44 C40 118.9(4) . . ?
C43 C44 H44 120.5 . . ?
C40 C44 H44 120.5 . . ?
C1 P1 C11 100.52(12) . . ?
C1 P1 C17 100.95(12) . . ?
C11 P1 C17 107.08(13) . . ?
C1 P1 Pt1 123.18(9) . . ?
C11 P1 Pt1 114.34(9) . . ?
C17 P1 Pt1 109.08(9) . . ?
C6 P2 C23 107.51(12) . . ?
C6 P2 C29 101.03(12) . . ?
C23 P2 C29 103.70(12) . . ?
C6 P2 Pt1 114.09(9) . . ?
C23 P2 Pt1 110.43(9) . . ?
C29 P2 Pt1 118.95(8) . . ?
C35 S1 Pt1 111.20(9) . . ?
C40 S2 Pt1 104.11(10) . . ?
C1 Fe1 C6 107.54(10) . . ?
C1 Fe1 C7 109.24(11) . . ?
C6 Fe1 C7 41.50(11) . . ?
C1 Fe1 C2 41.40(11) . . ?
C6 Fe1 C2 107.12(11) . . ?
C7 Fe1 C2 136.53(11) . . ?
C1 Fe1 C10 137.10(11) . . ?
C6 Fe1 C10 41.79(10) . . ?
C7 Fe1 C10 69.22(12) . . ?
C2 Fe1 C10 109.01(13) . . ?
C1 Fe1 C5 41.70(11) . . ?
C6 Fe1 C5 138.72(11) . . ?
C7 Fe1 C5 112.32(12) . . ?
C2 Fe1 C5 69.17(12) . . ?
C10 Fe1 C5 178.13(13) . . ?
C1 Fe1 C8 139.28(12) . . ?
C6 Fe1 C8 69.20(11) . . ?
C7 Fe1 C8 40.73(11) . . ?
C2 Fe1 C8 176.30(12) . . ?
C10 Fe1 C8 68.12(13) . . ?
C5 Fe1 C8 113.72(13) . . ?
C1 Fe1 C9 176.49(11) . . ?
C6 Fe1 C9 68.97(11) . . ?
C7 Fe1 C9 68.02(12) . . ?
C2 Fe1 C9 139.19(13) . . ?
C10 Fe1 C9 40.32(12) . . ?
C5 Fe1 C9 140.96(12) . . ?
C8 Fe1 C9 39.80(12) . . ?
C1 Fe1 C3 68.87(12) . . ?
C6 Fe1 C3 136.46(13) . . ?
C7 Fe1 C3 177.10(12) . . ?
C2 Fe1 C3 40.63(12) . . ?
C10 Fe1 C3 110.52(14) . . ?
C5 Fe1 C3 67.88(13) . . ?
C8 Fe1 C3 142.07(12) . . ?
C9 Fe1 C3 113.78(13) . . ?
C1 Fe1 C4 68.45(11) . . ?
C6 Fe1 C4 174.87(12) . . ?
C7 Fe1 C4 142.14(13) . . ?
C2 Fe1 C4 67.78(12) . . ?
C10 Fe1 C4 139.31(13) . . ?
C5 Fe1 C4 39.95(12) . . ?
C8 Fe1 C4 115.91(12) . . ?
C9 Fe1 C4 115.07(12) . . ?
C3 Fe1 C4 39.70(13) . . ?
P2 Pt1 P1 98.46(2) . . ?
P2 Pt1 S1 177.46(2) . . ?
P1 Pt1 S1 83.24(2) . . ?
P2 Pt1 S2 90.50(2) . . ?
P1 Pt1 S2 171.03(2) . . ?
S1 Pt1 S2 87.83(2) . . ?
C37 N1 C38 115.5(3) . . ?
C42 N2 C43 115.2(4) . . ?

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
C5 C1 C2 C3 0.3(3) . . . . ?
P1 C1 C2 C3 179.6(2) . . . . ?
Fe1 C1 C2 C3 -60.8(2) . . . . ?
C5 C1 C2 Fe1 61.09(18) . . . . ?
P1 C1 C2 Fe1 -119.6(2) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
Fe1 C2 C3 C4 -59.6(2) . . . . ?
C1 C2 C3 Fe1 59.16(19) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
Fe1 C3 C4 C5 -57.4(2) . . . . ?
C2 C3 C4 Fe1 57.9(2) . . . . ?
C3 C4 C5 C1 -0.3(3) . . . . ?
Fe1 C4 C5 C1 -58.19(18) . . . . ?
C3 C4 C5 Fe1 57.9(2) . . . . ?
C2 C1 C5 C4 0.0(3) . . . . ?
P1 C1 C5 C4 -179.3(2) . . . . ?
Fe1 C1 C5 C4 60.5(2) . . . . ?
C2 C1 C5 Fe1 -60.52(19) . . . . ?
P1 C1 C5 Fe1 120.2(2) . . . . ?
C10 C6 C7 C8 0.5(3) . . . . ?
P2 C6 C7 C8 -180.0(2) . . . . ?
Fe1 C6 C7 C8 -60.14(19) . . . . ?
C10 C6 C7 Fe1 60.66(18) . . . . ?
P2 C6 C7 Fe1 -119.8(2) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
Fe1 C7 C8 C9 -59.5(2) . . . . ?
C6 C7 C8 Fe1 58.90(18) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
Fe1 C8 C9 C10 -57.7(2) . . . . ?
C7 C8 C9 Fe1 58.1(2) . . . . ?
C8 C9 C10 C6 -0.1(3) . . . . ?
Fe1 C9 C10 C6 -58.26(19) . . . . ?
C8 C9 C10 Fe1 58.2(2) . . . . ?
C7 C6 C10 C9 -0.3(3) . . . . ?
P2 C6 C10 C9 -179.7(2) . . . . ?
Fe1 C6 C10 C9 60.0(2) . . . . ?
C7 C6 C10 Fe1 -60.29(18) . . . . ?
P2 C6 C10 Fe1 120.3(2) . . . . ?
C16 C11 C12 C13 2.5(5) . . . . ?
P1 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C15 -2.3(7) . . . . ?
C13 C14 C15 C16 3.1(6) . . . . ?
C12 C11 C16 C15 -1.7(5) . . . . ?
P1 C11 C16 C15 178.6(3) . . . . ?
C14 C15 C16 C11 -1.1(5) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
P1 C17 C18 C19 -176.9(3) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C18 C17 C22 C21 -0.2(5) . . . . ?
P1 C17 C22 C21 176.9(3) . . . . ?
C20 C21 C22 C17 0.3(6) . . . . ?
C28 C23 C24 C25 -1.0(4) . . . . ?
P2 C23 C24 C25 178.0(2) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 C23 -0.7(5) . . . . ?
C24 C23 C28 C27 1.3(4) . . . . ?
P2 C23 C28 C27 -177.7(2) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?
P2 C29 C30 C31 177.2(2) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C30 C29 C34 C33 -0.3(4) . . . . ?
P2 C29 C34 C33 -178.2(2) . . . . ?
C32 C33 C34 C29 1.2(5) . . . . ?
C39 C35 C36 C37 -0.7(4) . . . . ?
S1 C35 C36 C37 175.4(3) . . . . ?
C35 C36 C37 N1 0.4(6) . . . . ?
C36 C35 C39 C38 1.1(4) . . . . ?
S1 C35 C39 C38 -174.7(3) . . . . ?
N1 C38 C39 C35 -1.1(5) . . . . ?
C44 C40 C41 C42 2.8(4) . . . . ?
S2 C40 C41 C42 -177.6(3) . . . . ?
C40 C41 C42 N2 -2.1(6) . . . . ?
N2 C43 C44 C40 1.0(6) . . . . ?
C41 C40 C44 C43 -2.2(4) . . . . ?
S2 C40 C44 C43 178.2(3) . . . . ?
C2 C1 P1 C11 -63.2(3) . . . . ?
C5 C1 P1 C11 115.9(2) . . . . ?
Fe1 C1 P1 C11 -153.17(17) . . . . ?
C2 C1 P1 C17 -173.1(2) . . . . ?
C5 C1 P1 C17 6.0(3) . . . . ?
Fe1 C1 P1 C17 96.94(18) . . . . ?
C2 C1 P1 Pt1 65.2(3) . . . . ?
C5 C1 P1 Pt1 -115.6(2) . . . . ?
Fe1 C1 P1 Pt1 -24.7(2) . . . . ?
C16 C11 P1 C1 149.1(3) . . . . ?
C12 C11 P1 C1 -30.7(3) . . . . ?
C16 C11 P1 C17 -105.9(3) . . . . ?
C12 C11 P1 C17 74.4(3) . . . . ?
C16 C11 P1 Pt1 15.1(3) . . . . ?
C12 C11 P1 Pt1 -164.7(2) . . . . ?
C22 C17 P1 C1 -97.1(3) . . . . ?
C18 C17 P1 C1 79.9(3) . . . . ?
C22 C17 P1 C11 158.2(2) . . . . ?
C18 C17 P1 C11 -24.8(3) . . . . ?
C22 C17 P1 Pt1 33.9(3) . . . . ?
C18 C17 P1 Pt1 -149.1(2) . . . . ?
C7 C6 P2 C23 154.3(2) . . . . ?
C10 C6 P2 C23 -26.3(3) . . . . ?
Fe1 C6 P2 C23 66.47(19) . . . . ?
C7 C6 P2 C29 -97.3(2) . . . . ?
C10 C6 P2 C29 82.0(3) . . . . ?
Fe1 C6 P2 C29 174.80(16) . . . . ?
C7 C6 P2 Pt1 31.5(2) . . . . ?
C10 C6 P2 Pt1 -149.1(2) . . . . ?
Fe1 C6 P2 Pt1 -56.35(18) . . . . ?
C24 C23 P2 C6 -122.4(2) . . . . ?
C28 C23 P2 C6 56.6(2) . . . . ?
C24 C23 P2 C29 131.1(2) . . . . ?
C28 C23 P2 C29 -49.9(2) . . . . ?
C24 C23 P2 Pt1 2.6(2) . . . . ?
C28 C23 P2 Pt1 -178.4(2) . . . . ?
C30 C29 P2 C6 31.4(2) . . . . ?
C34 C29 P2 C6 -150.7(2) . . . . ?
C30 C29 P2 C23 142.6(2) . . . . ?
C34 C29 P2 C23 -39.4(2) . . . . ?
C30 C29 P2 Pt1 -94.3(2) . . . . ?
C34 C29 P2 Pt1 83.6(2) . . . . ?
C39 C35 S1 Pt1 -13.4(3) . . . . ?
C36 C35 S1 Pt1 170.9(2) . . . . ?
C44 C40 S2 Pt1 -160.7(2) . . . . ?
C41 C40 S2 Pt1 19.7(3) . . . . ?
C36 C37 N1 C38 -0.3(6) . . . . ?
C39 C38 N1 C37 0.6(5) . . . . ?
C41 C42 N2 C43 0.6(6) . . . . ?
C44 C43 N2 C42 -0.1(7) . . . . ?

_refine_diff_density_max         1.109
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_oMP-9-2180267
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r6j
_database_code_depnum_ccdc_archive 'CCDC 2180267'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Fe N2 P2 Pt Se2, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H40 Cl4 Fe N2 P2 Pt Se2'
_chemical_formula_weight         1233.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.7129(7)
_cell_length_b                   10.2790(2)
_cell_length_c                   19.4397(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.458(3)
_cell_angle_gamma                90
_cell_volume                     4379.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24225
_cell_measurement_theta_min      2.6110
_cell_measurement_theta_max      31.1110

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.539
_shelx_estimated_absorpt_T_min   0.287
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_T_min  0.33315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.647
_oxdiff_exptl_absorpt_empirical_full_max 2.207
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            49730
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         30.937
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0295603000
_diffrn_orient_matrix_UB_12      -0.0236016000
_diffrn_orient_matrix_UB_13      0.0218139000
_diffrn_orient_matrix_UB_21      -0.0075383000
_diffrn_orient_matrix_UB_22      0.0004405000
_diffrn_orient_matrix_UB_23      0.0319931000
_diffrn_orient_matrix_UB_31      -0.0108160000
_diffrn_orient_matrix_UB_32      -0.0648683000
_diffrn_orient_matrix_UB_33      -0.0077097000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  64.00   0.50    2.34    --    5.42  26.00 -99.00  142
  2  ω     24.00  68.00   0.50    2.34    --   -5.10  77.00-180.00   88
  3  ω    -30.00   4.00   0.50    2.34    --   -5.10  98.00-115.64   68
  4  ω    -66.00  10.00   0.50    2.34    --    5.42 -26.00  96.00  152
  5  ω    -18.00  26.00   0.50    2.34    --   -5.10 -99.00  60.00   88
  6  ω    -27.00  43.00   0.50    2.34    --   -5.10  77.00 120.00  140
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01342a024230fec4fc453ff9eece59f46b0002675e6
;
_diffrn_oxdiff_digest_hkl        
;
0178146c4cef577c47bfc25144cfb3b15aa4a7
;
_reflns_number_total             11291
_reflns_number_gt                9499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'OLEX 1.2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep 3 for windows'
_computing_publication_material  'WinGX 2021.3'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+2.8721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11291
_refine_ls_number_parameters     542
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.84232(13) 0.3710(3) 0.20503(16) 0.0100(6) Uani 1 1 d . . . . .
C2 C 0.88240(14) 0.2738(3) 0.25122(17) 0.0119(6) Uani 1 1 d . . . . .
H2 H 0.898670 0.272178 0.304087 0.014 Uiso 1 1 calc R U . . .
C3 C 0.89352(14) 0.1803(3) 0.20385(17) 0.0139(6) Uani 1 1 d . . . . .
H3 H 0.918757 0.105551 0.219865 0.017 Uiso 1 1 calc R U . . .
C4 C 0.86076(14) 0.2171(3) 0.12905(17) 0.0141(6) Uani 1 1 d . . . . .
H4 H 0.860046 0.171318 0.086267 0.017 Uiso 1 1 calc R U . . .
C5 C 0.82909(14) 0.3343(3) 0.12900(16) 0.0125(6) Uani 1 1 d . . . . .
H5 H 0.803546 0.380585 0.086118 0.015 Uiso 1 1 calc R U . . .
C6 C 0.75067(13) 0.1733(3) 0.24655(16) 0.0103(6) Uani 1 1 d . . . . .
C7 C 0.71436(14) 0.2265(3) 0.17483(16) 0.0131(6) Uani 1 1 d . . . . .
H7 H 0.694139 0.308211 0.165759 0.016 Uiso 1 1 calc R U . . .
C8 C 0.71412(14) 0.1354(3) 0.12016(17) 0.0163(6) Uani 1 1 d . . . . .
H8 H 0.693584 0.145819 0.067905 0.020 Uiso 1 1 calc R U . . .
C9 C 0.74945(16) 0.0262(3) 0.15601(18) 0.0166(6) Uani 1 1 d . . . . .
H9 H 0.756686 -0.048912 0.132090 0.020 Uiso 1 1 calc R U . . .
C10 C 0.77230(14) 0.0485(3) 0.23425(17) 0.0131(6) Uani 1 1 d . . . . .
H10 H 0.797409 -0.009042 0.271659 0.016 Uiso 1 1 calc R U . . .
C11 C 0.87462(14) 0.6198(3) 0.27005(16) 0.0112(6) Uani 1 1 d . . . . .
C12 C 0.93313(14) 0.5732(3) 0.31074(17) 0.0135(6) Uani 1 1 d . . . . .
H12 H 0.939875 0.482210 0.317843 0.016 Uiso 1 1 calc R U . . .
C13 C 0.98163(15) 0.6589(3) 0.34098(17) 0.0164(6) Uani 1 1 d . . . . .
H13 H 1.021448 0.626287 0.368216 0.020 Uiso 1 1 calc R U . . .
C14 C 0.97217(16) 0.7919(3) 0.33158(18) 0.0201(7) Uani 1 1 d . . . . .
H14 H 1.005411 0.850441 0.352149 0.024 Uiso 1 1 calc R U . . .
C15 C 0.91404(16) 0.8390(3) 0.29206(17) 0.0176(7) Uani 1 1 d . . . . .
H15 H 0.907301 0.930173 0.286580 0.021 Uiso 1 1 calc R U . . .
C16 C 0.86563(15) 0.7541(3) 0.26045(17) 0.0136(6) Uani 1 1 d . . . . .
H16 H 0.826135 0.787258 0.232115 0.016 Uiso 1 1 calc R U . . .
C17 C 0.75693(14) 0.5793(3) 0.15132(16) 0.0117(6) Uani 1 1 d . . . . .
C18 C 0.77778(14) 0.6278(3) 0.09778(17) 0.0139(6) Uani 1 1 d . . . . .
H18 H 0.819945 0.623943 0.106243 0.017 Uiso 1 1 calc R U . . .
C19 C 0.73646(16) 0.6816(3) 0.03232(17) 0.0177(7) Uani 1 1 d . . . . .
H19 H 0.750408 0.714584 -0.004019 0.021 Uiso 1 1 calc R U . . .
C20 C 0.67496(17) 0.6871(3) 0.01996(18) 0.0218(7) Uani 1 1 d . . . . .
H20 H 0.646878 0.723848 -0.024869 0.026 Uiso 1 1 calc R U . . .
C21 C 0.65420(15) 0.6390(3) 0.07288(18) 0.0197(7) Uani 1 1 d . . . . .
H21 H 0.612006 0.642643 0.064251 0.024 Uiso 1 1 calc R U . . .
C22 C 0.69569(14) 0.5852(3) 0.13888(17) 0.0139(6) Uani 1 1 d . . . . .
H22 H 0.681662 0.552682 0.175257 0.017 Uiso 1 1 calc R U . . .
C23 C 0.82809(13) 0.1575(3) 0.40124(16) 0.0105(6) Uani 1 1 d . . . . .
C24 C 0.88618(14) 0.2075(3) 0.43764(17) 0.0136(6) Uani 1 1 d . . . . .
H24 H 0.894768 0.294762 0.428838 0.016 Uiso 1 1 calc R U . . .
C25 C 0.93195(14) 0.1304(3) 0.48697(17) 0.0159(6) Uani 1 1 d . . . . .
H25 H 0.971874 0.164843 0.511182 0.019 Uiso 1 1 calc R U . . .
C26 C 0.91964(16) 0.0032(3) 0.50107(18) 0.0173(7) Uani 1 1 d . . . . .
H26 H 0.951013 -0.048804 0.535194 0.021 Uiso 1 1 calc R U . . .
C27 C 0.86162(16) -0.0477(3) 0.46536(18) 0.0167(7) Uani 1 1 d . . . . .
H27 H 0.853165 -0.134797 0.474757 0.020 Uiso 1 1 calc R U . . .
C28 C 0.81588(15) 0.0290(3) 0.41578(17) 0.0139(6) Uani 1 1 d . . . . .
H28 H 0.776018 -0.005717 0.391526 0.017 Uiso 1 1 calc R U . . .
C29 C 0.70066(14) 0.2283(3) 0.35464(16) 0.0120(6) Uani 1 1 d . . . . .
C30 C 0.70391(15) 0.1915(3) 0.42490(18) 0.0161(6) Uani 1 1 d . . . . .
H30 H 0.742552 0.177655 0.463800 0.019 Uiso 1 1 calc R U . . .
C31 C 0.65070(16) 0.1749(3) 0.43861(18) 0.0198(7) Uani 1 1 d . . . . .
H31 H 0.653183 0.148498 0.486512 0.024 Uiso 1 1 calc R U . . .
C32 C 0.59410(16) 0.1971(3) 0.38217(19) 0.0208(7) Uani 1 1 d . . . . .
H32 H 0.557895 0.185851 0.391520 0.025 Uiso 1 1 calc R U . . .
C33 C 0.59047(15) 0.2353(3) 0.31250(19) 0.0208(7) Uani 1 1 d . . . . .
H33 H 0.551830 0.251731 0.274101 0.025 Uiso 1 1 calc R U . . .
C34 C 0.64357(15) 0.2498(3) 0.29867(17) 0.0159(6) Uani 1 1 d . . . . .
H34 H 0.640833 0.274591 0.250421 0.019 Uiso 1 1 calc R U . . .
C35 C 0.68090(14) 0.7181(3) 0.32413(16) 0.0131(6) Uani 1 1 d . . . . .
C36 C 0.65143(16) 0.8393(3) 0.31475(18) 0.0200(7) Uani 1 1 d . . . . .
H36 H 0.671828 0.916300 0.310041 0.024 Uiso 1 1 calc R U . . .
C37 C 0.59275(16) 0.8454(3) 0.3125(2) 0.0251(8) Uani 1 1 d . . . . .
H37 H 0.574021 0.928647 0.306270 0.030 Uiso 1 1 calc R U . . .
C38 C 0.58801(16) 0.6268(3) 0.32519(19) 0.0209(7) Uani 1 1 d . . . . .
H38 H 0.565926 0.551332 0.328156 0.025 Uiso 1 1 calc R U . . .
C39 C 0.64672(15) 0.6103(3) 0.32823(18) 0.0164(6) Uani 1 1 d . . . . .
H39 H 0.663773 0.525480 0.333109 0.020 Uiso 1 1 calc R U . . .
C40 C 0.85848(14) 0.5624(3) 0.50991(16) 0.0106(6) Uani 1 1 d . . . . .
C41 C 0.87518(15) 0.6120(3) 0.58220(17) 0.0143(6) Uani 1 1 d . . . . .
H41 H 0.847815 0.606459 0.607236 0.017 Uiso 1 1 calc R U . . .
C42 C 0.93227(15) 0.6693(3) 0.61690(17) 0.0168(6) Uani 1 1 d . . . . .
H42 H 0.942173 0.703652 0.665480 0.020 Uiso 1 1 calc R U . . .
C43 C 0.95788(15) 0.6304(3) 0.51793(17) 0.0152(6) Uani 1 1 d . . . . .
H43 H 0.986685 0.634838 0.494902 0.018 Uiso 1 1 calc R U . . .
C44 C 0.90197(14) 0.5736(3) 0.47805(17) 0.0131(6) Uani 1 1 d . . . . .
H44 H 0.893189 0.542238 0.429066 0.016 Uiso 1 1 calc R U . . .
C46 C 0.49448(18) 0.8804(4) 0.4130(2) 0.0276(8) Uani 1 1 d . . . . .
H46A H 0.504951 0.802402 0.390515 0.033 Uiso 1 1 calc R U . . .
H46B H 0.533045 0.923474 0.444630 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.58005(6) -0.04098(12) 0.01580(7) 0.0497(3) Uani 1 1 d D U . . .
Cl3 Cl 0.45467(6) 0.83252(11) 0.46868(7) 0.0469(3) Uani 1 1 d . . . . .
Cl4 Cl 0.45112(4) 0.98813(9) 0.34171(5) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.56007(13) 0.7426(3) 0.31831(16) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.97432(12) 0.6794(3) 0.58661(14) 0.0167(5) Uani 1 1 d . . . . .
P1 P 0.81050(4) 0.50635(7) 0.23649(4) 0.00867(14) Uani 1 1 d . . . . .
P2 P 0.76876(3) 0.25619(7) 0.33434(4) 0.00847(14) Uani 1 1 d . . . . .
Pt1 Pt 0.78120(2) 0.47575(2) 0.33389(2) 0.00756(4) Uani 1 1 d . . . . .
Se1 Se 0.76245(2) 0.71378(3) 0.32944(2) 0.01135(6) Uani 1 1 d . . . . .
Se2 Se 0.78135(2) 0.48027(3) 0.46222(2) 0.01072(6) Uani 1 1 d . . . . .
Fe1 Fe 0.80154(2) 0.19503(4) 0.18434(2) 0.01032(9) Uani 1 1 d . . . . .
C45 C 0.5834(5) -0.0819(7) 0.1054(5) 0.053(2) Uani 0.768(4) 1 d D U P A 1
H45A H 0.555627 -0.155995 0.101163 0.064 Uiso 0.768(4) 1 calc R U P A 1
H45B H 0.625395 -0.110687 0.136151 0.064 Uiso 0.768(4) 1 calc R U P A 1
Cl2 Cl 0.56372(8) 0.04555(14) 0.15031(8) 0.0456(5) Uani 0.768(4) 1 d . U P A 1
Cl2A Cl 0.5359(6) -0.1065(18) 0.1294(6) 0.173(7) Uani 0.232(4) 1 d . U P A 2
C45A C 0.591(2) -0.032(4) 0.1107(12) 0.085(9) Uani 0.232(4) 1 d D U P A 2
H45C H 0.630630 -0.072852 0.140837 0.102 Uiso 0.232(4) 1 calc R U P A 2
H45D H 0.592742 0.060079 0.125494 0.102 Uiso 0.232(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.434(4) . ?
C1 C5 1.439(4) . ?
C1 P1 1.798(3) . ?
C1 Fe1 2.018(3) . ?
C2 C3 1.424(4) . ?
C2 Fe1 2.030(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(4) . ?
C3 Fe1 2.072(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(4) . ?
C4 Fe1 2.081(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.042(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.435(4) . ?
C6 C7 1.438(4) . ?
C6 P2 1.806(3) . ?
C6 Fe1 2.020(3) . ?
C7 C8 1.415(4) . ?
C7 Fe1 2.030(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(5) . ?
C8 Fe1 2.062(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(4) . ?
C9 Fe1 2.079(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.050(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 C16 1.398(4) . ?
C11 P1 1.828(3) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.379(4) . ?
C17 C18 1.404(4) . ?
C17 P1 1.819(3) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 C28 1.404(4) . ?
C23 P2 1.817(3) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 C34 1.393(4) . ?
C29 P2 1.825(3) . ?
C30 C31 1.396(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.393(4) . ?
C35 C36 1.406(4) . ?
C35 Se1 1.897(3) . ?
C36 C37 1.376(5) . ?
C36 H36 0.9500 . ?
C37 N1 1.341(5) . ?
C37 H37 0.9500 . ?
C38 N1 1.344(4) . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C44 1.396(4) . ?
C40 C41 1.402(4) . ?
C40 Se2 1.903(3) . ?
C41 C42 1.392(4) . ?
C41 H41 0.9500 . ?
C42 N2 1.342(4) . ?
C42 H42 0.9500 . ?
C43 N2 1.338(4) . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 Cl3 1.756(4) . ?
C46 Cl4 1.765(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl1 C45 1.764(7) . ?
Cl1 C45A 1.764(18) . ?
P1 Pt1 2.2742(8) . ?
P2 Pt1 2.2765(7) . ?
Pt1 Se1 2.4823(3) . ?
Pt1 Se2 2.4936(3) . ?
C45 Cl2 1.735(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Cl2A C45A 1.67(4) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.0(2) . . ?
C2 C1 P1 126.2(2) . . ?
C5 C1 P1 126.7(2) . . ?
C2 C1 Fe1 69.69(16) . . ?
C5 C1 Fe1 70.14(16) . . ?
P1 C1 Fe1 122.01(16) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Fe1 71.29(17) . . ?
C1 C2 Fe1 68.83(17) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.4 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe1 70.46(18) . . ?
C2 C3 Fe1 68.09(17) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 127.3 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe1 69.74(17) . . ?
C5 C4 Fe1 68.39(17) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 127.5 . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 71.35(17) . . ?
C1 C5 Fe1 68.34(16) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.0 . . ?
C10 C6 C7 107.3(3) . . ?
C10 C6 P2 127.5(2) . . ?
C7 C6 P2 125.1(2) . . ?
C10 C6 Fe1 70.49(17) . . ?
C7 C6 Fe1 69.55(17) . . ?
P2 C6 Fe1 122.20(15) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 Fe1 71.02(18) . . ?
C6 C7 Fe1 68.86(17) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.6 . . ?
C9 C8 C7 108.9(3) . . ?
C9 C8 Fe1 70.65(18) . . ?
C7 C8 Fe1 68.53(17) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe1 C8 H8 126.8 . . ?
C8 C9 C10 108.1(3) . . ?
C8 C9 Fe1 69.41(17) . . ?
C10 C9 Fe1 68.75(17) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 127.4 . . ?
C9 C10 C6 107.9(3) . . ?
C9 C10 Fe1 70.88(17) . . ?
C6 C10 Fe1 68.24(17) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 P1 119.7(2) . . ?
C16 C11 P1 121.2(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 120.0(3) . . ?
C22 C17 P1 120.0(2) . . ?
C18 C17 P1 120.0(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.2(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C28 119.2(3) . . ?
C24 C23 P2 120.4(2) . . ?
C28 C23 P2 120.4(2) . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 P2 122.2(2) . . ?
C34 C29 P2 118.8(2) . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C39 C35 C36 116.2(3) . . ?
C39 C35 Se1 125.5(2) . . ?
C36 C35 Se1 118.3(2) . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
N1 C37 C36 124.8(3) . . ?
N1 C37 H37 117.6 . . ?
C36 C37 H37 117.6 . . ?
N1 C38 C39 124.3(3) . . ?
N1 C38 H38 117.8 . . ?
C39 C38 H38 117.8 . . ?
C38 C39 C35 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C35 C39 H39 120.1 . . ?
C44 C40 C41 116.2(3) . . ?
C44 C40 Se2 123.8(2) . . ?
C41 C40 Se2 120.0(2) . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
N2 C42 C41 124.7(3) . . ?
N2 C42 H42 117.7 . . ?
C41 C42 H42 117.7 . . ?
N2 C43 C44 124.7(3) . . ?
N2 C43 H43 117.6 . . ?
C44 C43 H43 117.6 . . ?
C43 C44 C40 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C40 C44 H44 120.1 . . ?
Cl3 C46 Cl4 111.8(2) . . ?
Cl3 C46 H46A 109.3 . . ?
Cl4 C46 H46A 109.3 . . ?
Cl3 C46 H46B 109.3 . . ?
Cl4 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C37 N1 C38 115.3(3) . . ?
C43 N2 C42 115.2(3) . . ?
C1 P1 C17 104.30(13) . . ?
C1 P1 C11 102.42(14) . . ?
C17 P1 C11 104.98(13) . . ?
C1 P1 Pt1 118.54(10) . . ?
C17 P1 Pt1 119.04(10) . . ?
C11 P1 Pt1 105.56(10) . . ?
C6 P2 C23 104.60(13) . . ?
C6 P2 C29 102.69(13) . . ?
C23 P2 C29 105.33(14) . . ?
C6 P2 Pt1 116.64(10) . . ?
C23 P2 Pt1 119.36(10) . . ?
C29 P2 Pt1 106.46(9) . . ?
P1 Pt1 P2 102.80(3) . . ?
P1 Pt1 Se1 86.69(2) . . ?
P2 Pt1 Se1 162.85(2) . . ?
P1 Pt1 Se2 161.11(2) . . ?
P2 Pt1 Se2 88.013(19) . . ?
Se1 Pt1 Se2 87.039(10) . . ?
C35 Se1 Pt1 100.97(9) . . ?
C40 Se2 Pt1 97.45(9) . . ?
C1 Fe1 C6 109.27(11) . . ?
C1 Fe1 C7 105.62(12) . . ?
C6 Fe1 C7 41.58(12) . . ?
C1 Fe1 C2 41.49(11) . . ?
C6 Fe1 C2 107.14(12) . . ?
C7 Fe1 C2 132.45(12) . . ?
C1 Fe1 C5 41.51(11) . . ?
C6 Fe1 C5 141.00(12) . . ?
C7 Fe1 C5 111.11(12) . . ?
C2 Fe1 C5 69.11(12) . . ?
C1 Fe1 C10 141.91(12) . . ?
C6 Fe1 C10 41.27(11) . . ?
C7 Fe1 C10 69.11(12) . . ?
C2 Fe1 C10 113.43(12) . . ?
C5 Fe1 C10 176.57(12) . . ?
C1 Fe1 C8 132.96(12) . . ?
C6 Fe1 C8 68.74(12) . . ?
C7 Fe1 C8 40.44(12) . . ?
C2 Fe1 C8 172.54(12) . . ?
C5 Fe1 C8 109.86(13) . . ?
C10 Fe1 C8 67.94(13) . . ?
C1 Fe1 C3 68.80(12) . . ?
C6 Fe1 C3 135.22(12) . . ?
C7 Fe1 C3 173.07(12) . . ?
C2 Fe1 C3 40.62(12) . . ?
C5 Fe1 C3 67.76(12) . . ?
C10 Fe1 C3 112.47(12) . . ?
C8 Fe1 C3 146.46(12) . . ?
C1 Fe1 C9 172.85(13) . . ?
C6 Fe1 C9 68.66(12) . . ?
C7 Fe1 C9 68.13(12) . . ?
C2 Fe1 C9 145.42(13) . . ?
C5 Fe1 C9 136.30(12) . . ?
C10 Fe1 C9 40.36(12) . . ?
C8 Fe1 C9 39.95(13) . . ?
C3 Fe1 C9 117.70(13) . . ?
C1 Fe1 C4 68.83(12) . . ?
C6 Fe1 C4 174.90(12) . . ?
C7 Fe1 C4 143.15(12) . . ?
C2 Fe1 C4 68.20(12) . . ?
C5 Fe1 C4 40.26(12) . . ?
C10 Fe1 C4 137.83(12) . . ?
C8 Fe1 C4 116.13(13) . . ?
C3 Fe1 C4 39.80(12) . . ?
C9 Fe1 C4 113.82(12) . . ?
Cl2 C45 Cl1 113.4(4) . . ?
Cl2 C45 H45A 108.9 . . ?
Cl1 C45 H45A 108.9 . . ?
Cl2 C45 H45B 108.9 . . ?
Cl1 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
Cl2A C45A Cl1 113(2) . . ?
Cl2A C45A H45C 109.0 . . ?
Cl1 C45A H45C 109.0 . . ?
Cl2A C45A H45D 109.0 . . ?
Cl1 C45A H45D 109.0 . . ?
H45C C45A H45D 107.8 . . ?

_refine_diff_density_max         1.326
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_oMP-4-2180270
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r9m
_database_code_depnum_ccdc_archive 'CCDC 2180270'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C167 H135 Cl15 F18 Fe4 N4 O18 P8 Pt4 S6 Se4'
_chemical_formula_weight         5119.25

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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   20.2575(3)
_cell_length_b                   20.2575(3)
_cell_length_c                   47.4558(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19474.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    31232
_cell_measurement_theta_min      2.6040
_cell_measurement_theta_max      31.0040

_exptl_crystal_description       Rhombohedron
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             9976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.310
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.672
_exptl_absorpt_correction_T_min  0.57457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.723
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            45274
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         30.919
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0137807000
_diffrn_orient_matrix_UB_12      -0.0319956000
_diffrn_orient_matrix_UB_13      0.0014196000
_diffrn_orient_matrix_UB_21      0.0315616000
_diffrn_orient_matrix_UB_22      -0.0126975000
_diffrn_orient_matrix_UB_23      0.0035436000
_diffrn_orient_matrix_UB_31      -0.0064146000
_diffrn_orient_matrix_UB_32      0.0062817000
_diffrn_orient_matrix_UB_33      0.0144517000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  48.30   0.38   15.16    --    5.34  19.00 -27.00  135
  2  ω    -21.00  27.26   0.38   15.16    --   -5.03 -99.00 -60.00  127
  3  ω    -39.00  -2.90   0.38   15.16    --   -5.03 100.00 -62.19   95
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
011b5a94921594a28e2dbcb29ae4c080d900025322c
;
_diffrn_oxdiff_digest_hkl        
;
014d27ac46a28153d3714f24c0653f00b52bbb
;
_reflns_number_total             12125
_reflns_number_gt                9386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'OLEX 1.2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_publication_material  'WinGX 2021.3'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+30.2603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12125
_refine_ls_number_parameters     527
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_restrained_S_all      0.848
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.84712(17) 0.28108(17) 0.65501(7) 0.0346(7) Uani 1 1 d . . . . .
C1S C 0.9528(3) 0.3985(4) 0.74457(15) 0.110(2) Uani 1 1 d . . . . .
H1S H 0.943365 0.430448 0.729611 0.132 Uiso 1 1 calc R U . . .
C2 C 0.88296(17) 0.22716(17) 0.66513(7) 0.0369(7) Uani 1 1 d . . . . .
H2 H 0.912015 0.232481 0.680137 0.044 Uiso 1 1 calc R U . . .
C2S C 1.0365(5) 0.6353(5) 0.6979(2) 0.127(2) Uani 1 1 d . U . . .
C3 C 0.80846(18) 0.27035(18) 0.63101(7) 0.0383(8) Uani 1 1 d . . . . .
H3 H 0.785947 0.305381 0.622759 0.046 Uiso 1 1 calc R U . . .
C4 C 0.80371(18) 0.20857(18) 0.61967(7) 0.0387(8) Uani 1 1 d . . . . .
H4 H 0.778040 0.202531 0.603631 0.046 Uiso 1 1 calc R U . . .
C5 C 0.87519(17) 0.16642(18) 0.65290(7) 0.0374(7) Uani 1 1 d . . . . .
H5 H 0.898891 0.130996 0.660181 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7200(2) 0.5276(2) 0.58705(8) 0.0482(9) Uani 1 1 d . . . . .
C7 C 0.6734(2) 0.4759(3) 0.58339(9) 0.0581(11) Uani 1 1 d . . . . .
H7 H 0.680298 0.431477 0.587472 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6149(3) 0.5038(3) 0.57245(11) 0.0765(16) Uani 1 1 d . . . . .
H8 H 0.576518 0.480837 0.567956 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6243(3) 0.5712(4) 0.56957(11) 0.0821(18) Uani 1 1 d . . . . .
H9 H 0.593080 0.601064 0.562947 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6888(2) 0.5873(3) 0.57829(11) 0.0682(13) Uani 1 1 d . . . . .
H10 H 0.707641 0.629139 0.578327 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6604(2) 0.5187(2) 0.65103(9) 0.0493(9) Uani 1 1 d . . . . .
C12 C 0.6681(2) 0.5888(2) 0.64758(11) 0.0611(11) Uani 1 1 d . . . . .
H12 H 0.706532 0.612952 0.650560 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6065(3) 0.6143(3) 0.63882(12) 0.0801(17) Uani 1 1 d . . . . .
H13 H 0.597588 0.658370 0.634942 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5614(3) 0.5626(3) 0.63695(12) 0.0801(17) Uani 1 1 d . . . . .
H14 H 0.517335 0.566406 0.631676 0.096 Uiso 1 1 calc R U . . .
C15 C 0.5937(2) 0.5035(3) 0.64438(11) 0.0641(12) Uani 1 1 d . . . . .
H15 H 0.574672 0.461766 0.644849 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8494(2) 0.49486(19) 0.56982(7) 0.0419(8) Uani 1 1 d . . . . .
C17 C 0.8233(2) 0.4521(2) 0.54986(9) 0.0564(11) Uani 1 1 d . . . . .
H17 H 0.780287 0.436730 0.551870 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8605(3) 0.4324(3) 0.52714(10) 0.0683(13) Uani 1 1 d . . . . .
H18 H 0.842555 0.403617 0.513927 0.082 Uiso 1 1 calc R U . . .
C19 C 0.9242(3) 0.4550(3) 0.52381(10) 0.0701(14) Uani 1 1 d . . . . .
H19 H 0.949152 0.441486 0.508398 0.084 Uiso 1 1 calc R U . . .
C20 C 0.9509(2) 0.4977(2) 0.54335(10) 0.0588(11) Uani 1 1 d . . . . .
H20 H 0.993816 0.513127 0.541028 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9142(2) 0.51772(19) 0.56641(8) 0.0442(9) Uani 1 1 d . . . . .
H21 H 0.932434 0.546294 0.579611 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8309(2) 0.59628(19) 0.61158(8) 0.0447(9) Uani 1 1 d . . . . .
C23 C 0.8394(2) 0.6467(2) 0.59189(9) 0.0524(10) Uani 1 1 d . . . . .
H23 H 0.829799 0.638879 0.573011 0.063 Uiso 1 1 calc R U . . .
C24 C 0.8617(3) 0.7077(2) 0.60015(11) 0.0638(13) Uani 1 1 d . . . . .
H24 H 0.866852 0.741255 0.586944 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8766(3) 0.7191(2) 0.62804(13) 0.0765(15) Uani 1 1 d . . . . .
H25 H 0.891740 0.760394 0.633653 0.092 Uiso 1 1 calc R U . . .
C26 C 0.8691(3) 0.6701(2) 0.64748(11) 0.0704(14) Uani 1 1 d . . . . .
H26 H 0.878806 0.678214 0.666324 0.084 Uiso 1 1 calc R U . . .
C27 C 0.8472(2) 0.6085(2) 0.63928(9) 0.0562(11) Uani 1 1 d . . . . .
H27 H 0.843415 0.574955 0.652566 0.067 Uiso 1 1 calc R U . . .
C28 C 0.67505(18) 0.38715(19) 0.66915(8) 0.0424(8) Uani 1 1 d . . . . .
C29 C 0.6592(2) 0.3473(2) 0.64624(9) 0.0500(9) Uani 1 1 d . . . . .
H29 H 0.674960 0.358080 0.628422 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6207(2) 0.2921(2) 0.64965(11) 0.0580(11) Uani 1 1 d . . . . .
H30 H 0.610907 0.265584 0.634213 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5964(2) 0.2761(2) 0.67582(12) 0.0627(12) Uani 1 1 d . . . . .
H31 H 0.569406 0.239285 0.678020 0.075 Uiso 1 1 calc R U . . .
C32 C 0.6119(2) 0.3141(2) 0.69846(11) 0.0648(12) Uani 1 1 d . . . . .
H32 H 0.595669 0.302862 0.716152 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6517(2) 0.3695(2) 0.69553(9) 0.0559(11) Uani 1 1 d . . . . .
H33 H 0.662610 0.394642 0.711242 0.067 Uiso 1 1 calc R U . . .
C34 C 0.7436(2) 0.49810(19) 0.69705(8) 0.0451(9) Uani 1 1 d . . . . .
C35 C 0.6927(3) 0.5187(2) 0.71463(10) 0.0626(12) Uani 1 1 d . . . . .
H35 H 0.649044 0.513604 0.708923 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7065(4) 0.5466(3) 0.74055(12) 0.0801(17) Uani 1 1 d . . . . .
H36 H 0.672327 0.559632 0.752392 0.096 Uiso 1 1 calc R U . . .
C37 C 0.7707(4) 0.5551(3) 0.74870(11) 0.0875(18) Uani 1 1 d . . . . .
H37 H 0.779814 0.574113 0.766109 0.105 Uiso 1 1 calc R U . . .
C38 C 0.8225(3) 0.5357(3) 0.73134(11) 0.0730(14) Uani 1 1 d . . . . .
H38 H 0.866049 0.541833 0.737024 0.088 Uiso 1 1 calc R U . . .
C39 C 0.8086(2) 0.5070(2) 0.70543(8) 0.0518(10) Uani 1 1 d . . . . .
H39 H 0.842845 0.493688 0.693690 0.062 Uiso 1 1 calc R U . . .
F1 F 1.0969(3) 0.6529(3) 0.7036(2) 0.224(3) Uani 1 1 d . U . . .
F2 F 0.9990(4) 0.6612(3) 0.71472(17) 0.216(3) Uani 1 1 d . U . . .
F3 F 1.0233(6) 0.6622(4) 0.67284(19) 0.269(4) Uani 1 1 d . U . . .
Fe1 Fe 0.64057(3) 0.54521(3) 0.61094(2) 0.05643(16) Uani 1 1 d . . . . .
N1 N 0.83518(14) 0.15563(14) 0.63100(6) 0.0344(6) Uani 1 1 d . . . . .
O3 O 1.0638(4) 0.5275(4) 0.72030(13) 0.164(3) Uani 1 1 d . U . . .
P1 P 0.80135(5) 0.51514(5) 0.60103(2) 0.0374(2) Uani 1 1 d . . . . .
P2 P 0.72364(5) 0.46165(5) 0.66292(2) 0.0385(2) Uani 1 1 d . . . . .
Pt1 Pt 0.81477(2) 0.43970(2) 0.63702(2) 0.03160(5) Uani 1 1 d . . . . .
S1 S 1.03098(8) 0.54762(9) 0.69447(3) 0.0801(4) Uani 1 1 d . U . . .
Se1 Se 0.84595(2) 0.36161(2) 0.67512(2) 0.03971(9) Uani 1 1 d . . . . .
Cl1 Cl 0.87945(14) 0.36990(18) 0.75735(5) 0.1660(11) Uani 1 1 d . . . . .
Cl2 Cl 0.99256(16) 0.44098(17) 0.77269(6) 0.1725(11) Uani 1 1 d . . . . .
Cl3 Cl 1.00217(17) 0.3396(2) 0.73117(7) 0.2103(17) Uani 1 1 d . . . . .
O1 O 1.053(3) 0.552(3) 0.6660(6) 0.21(3) Uani 0.29(3) 1 d . . P A 1
O2 O 0.9638(14) 0.544(2) 0.6992(8) 0.132(3) Uani 0.29(3) 1 d . U P A 1
O1A O 1.0721(5) 0.5268(7) 0.6724(3) 0.098(3) Uani 0.71(3) 1 d . U P A 2
O2B O 0.9645(5) 0.5291(8) 0.6908(3) 0.132(3) Uani 0.71(3) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.399(5) . ?
C1 C2 1.397(5) . ?
C1 Se1 1.890(3) . ?
C1S Cl3 1.680(8) . ?
C1S Cl1 1.706(8) . ?
C1S Cl2 1.781(8) . ?
C1S H1S 0.9800 . ?
C2 C5 1.370(5) . ?
C2 H2 0.9300 . ?
C2S F2 1.222(10) . ?
C2S F1 1.304(10) . ?
C2S F3 1.334(11) . ?
C2S S1 1.786(10) . ?
C3 C4 1.366(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.359(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.336(4) . ?
C5 H5 0.9300 . ?
C6 C10 1.425(6) . ?
C6 C7 1.421(6) . ?
C6 P1 1.794(4) . ?
C6 Fe1 2.001(4) . ?
C7 C8 1.414(7) . ?
C7 Fe1 2.031(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(9) . ?
C8 Fe1 2.076(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(8) . ?
C9 Fe1 2.059(5) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.020(5) . ?
C10 H10 0.9300 . ?
C11 C15 1.421(6) . ?
C11 C12 1.439(6) . ?
C11 P2 1.815(4) . ?
C11 Fe1 2.017(4) . ?
C12 C13 1.412(7) . ?
C12 Fe1 2.028(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(9) . ?
C13 Fe1 2.045(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.409(7) . ?
C14 Fe1 2.054(5) . ?
C14 H14 0.9300 . ?
C15 Fe1 2.033(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(6) . ?
C16 C21 1.401(5) . ?
C16 P1 1.819(4) . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.378(6) . ?
C22 C23 1.394(5) . ?
C22 P1 1.820(4) . ?
C23 C24 1.375(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.386(5) . ?
C28 C29 1.392(6) . ?
C28 P2 1.826(4) . ?
C29 C30 1.372(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.387(6) . ?
C34 C35 1.391(6) . ?
C34 P2 1.826(4) . ?
C35 C36 1.383(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.392(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
N1 Pt1 2.091(3) 12_757 ?
O3 S1 1.452(6) . ?
P1 Pt1 2.3077(9) . ?
P2 Pt1 2.2620(9) . ?
Pt1 Se1 2.4842(4) . ?
S1 O2 1.38(3) . ?
S1 O1A 1.403(11) . ?
S1 O2B 1.408(10) . ?
S1 O1 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C2 116.7(3) . . ?
C3 C1 Se1 122.5(3) . . ?
C2 C1 Se1 120.5(3) . . ?
Cl3 C1S Cl1 114.4(5) . . ?
Cl3 C1S Cl2 111.0(4) . . ?
Cl1 C1S Cl2 106.9(4) . . ?
Cl3 C1S H1S 108.1 . . ?
Cl1 C1S H1S 108.1 . . ?
Cl2 C1S H1S 108.1 . . ?
C5 C2 C1 119.8(3) . . ?
C5 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
F2 C2S F1 109.2(9) . . ?
F2 C2S F3 106.4(10) . . ?
F1 C2S F3 105.2(10) . . ?
F2 C2S S1 116.6(9) . . ?
F1 C2S S1 110.5(7) . . ?
F3 C2S S1 108.3(7) . . ?
C4 C3 C1 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C1 C3 H3 119.9 . . ?
N1 C4 C3 122.3(3) . . ?
N1 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
N1 C5 C2 123.1(3) . . ?
N1 C5 H5 118.4 . . ?
C2 C5 H5 118.4 . . ?
C10 C6 C7 107.2(4) . . ?
C10 C6 P1 129.4(4) . . ?
C7 C6 P1 123.4(3) . . ?
C10 C6 Fe1 70.0(3) . . ?
C7 C6 Fe1 70.5(3) . . ?
P1 C6 Fe1 123.7(2) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 Fe1 71.6(3) . . ?
C6 C7 Fe1 68.2(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 108.3(5) . . ?
C9 C8 Fe1 69.7(3) . . ?
C7 C8 Fe1 68.2(3) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 127.8 . . ?
C8 C9 C10 109.1(5) . . ?
C8 C9 Fe1 71.1(3) . . ?
C10 C9 Fe1 68.3(3) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 107.5(5) . . ?
C9 C10 Fe1 71.3(3) . . ?
C6 C10 Fe1 68.5(3) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.6 . . ?
C15 C11 C12 106.9(4) . . ?
C15 C11 P2 127.1(4) . . ?
C12 C11 P2 126.0(3) . . ?
C15 C11 Fe1 70.0(3) . . ?
C12 C11 Fe1 69.6(3) . . ?
P2 C11 Fe1 127.1(2) . . ?
C13 C12 C11 107.4(5) . . ?
C13 C12 Fe1 70.4(3) . . ?
C11 C12 Fe1 68.8(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
Fe1 C12 H12 126.1 . . ?
C14 C13 C12 108.9(5) . . ?
C14 C13 Fe1 70.5(3) . . ?
C12 C13 Fe1 69.1(3) . . ?
C14 C13 H13 125.5 . . ?
C12 C13 H13 125.5 . . ?
Fe1 C13 H13 126.5 . . ?
C13 C14 C15 108.5(5) . . ?
C13 C14 Fe1 69.8(3) . . ?
C15 C14 Fe1 69.0(3) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe1 C14 H14 127.0 . . ?
C14 C15 C11 108.3(5) . . ?
C14 C15 Fe1 70.7(3) . . ?
C11 C15 Fe1 68.9(3) . . ?
C14 C15 H15 125.8 . . ?
C11 C15 H15 125.8 . . ?
Fe1 C15 H15 126.2 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 P1 119.6(3) . . ?
C21 C16 P1 121.4(3) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C22 C23 118.6(4) . . ?
C27 C22 P1 120.2(3) . . ?
C23 C22 P1 121.1(3) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.5(4) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C33 C28 C29 118.5(4) . . ?
C33 C28 P2 123.0(3) . . ?
C29 C28 P2 118.5(3) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C39 C34 C35 119.6(4) . . ?
C39 C34 P2 121.1(3) . . ?
C35 C34 P2 119.3(4) . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.0(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 119.2(5) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C34 C39 C38 120.1(4) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C6 Fe1 C10 41.52(18) . . ?
C6 Fe1 C12 110.01(18) . . ?
C10 Fe1 C12 109.9(2) . . ?
C6 Fe1 C11 109.07(16) . . ?
C10 Fe1 C11 137.66(19) . . ?
C12 Fe1 C11 41.66(18) . . ?
C6 Fe1 C7 41.27(18) . . ?
C10 Fe1 C7 68.9(2) . . ?
C12 Fe1 C7 139.71(18) . . ?
C11 Fe1 C7 110.94(18) . . ?
C6 Fe1 C15 138.07(18) . . ?
C10 Fe1 C15 178.7(2) . . ?
C12 Fe1 C15 68.9(2) . . ?
C11 Fe1 C15 41.08(18) . . ?
C7 Fe1 C15 111.6(2) . . ?
C6 Fe1 C13 139.4(2) . . ?
C10 Fe1 C13 111.8(3) . . ?
C12 Fe1 C13 40.6(2) . . ?
C11 Fe1 C13 68.85(19) . . ?
C7 Fe1 C13 179.3(2) . . ?
C15 Fe1 C13 67.8(2) . . ?
C6 Fe1 C14 177.6(2) . . ?
C10 Fe1 C14 140.0(2) . . ?
C12 Fe1 C14 68.0(2) . . ?
C11 Fe1 C14 68.57(19) . . ?
C7 Fe1 C14 139.6(2) . . ?
C15 Fe1 C14 40.3(2) . . ?
C13 Fe1 C14 39.7(2) . . ?
C6 Fe1 C9 68.53(19) . . ?
C10 Fe1 C9 40.4(2) . . ?
C12 Fe1 C9 138.6(2) . . ?
C11 Fe1 C9 177.60(19) . . ?
C7 Fe1 C9 67.4(2) . . ?
C15 Fe1 C9 140.9(2) . . ?
C13 Fe1 C9 112.8(2) . . ?
C14 Fe1 C9 113.8(2) . . ?
C6 Fe1 C8 68.37(19) . . ?
C10 Fe1 C8 67.5(2) . . ?
C12 Fe1 C8 177.4(2) . . ?
C11 Fe1 C8 140.5(2) . . ?
C7 Fe1 C8 40.2(2) . . ?
C15 Fe1 C8 113.7(2) . . ?
C13 Fe1 C8 139.5(2) . . ?
C14 Fe1 C8 113.7(2) . . ?
C9 Fe1 C8 39.2(2) . . ?
C5 N1 C4 117.6(3) . . ?
C5 N1 Pt1 127.5(2) . 12_757 ?
C4 N1 Pt1 114.8(2) . 12_757 ?
C6 P1 C16 102.81(18) . . ?
C6 P1 C22 106.1(2) . . ?
C16 P1 C22 104.61(18) . . ?
C6 P1 Pt1 118.37(14) . . ?
C16 P1 Pt1 112.96(12) . . ?
C22 P1 Pt1 110.84(13) . . ?
C11 P2 C34 100.1(2) . . ?
C11 P2 C28 101.30(19) . . ?
C34 P2 C28 108.06(18) . . ?
C11 P2 Pt1 122.16(14) . . ?
C34 P2 Pt1 112.39(14) . . ?
C28 P2 Pt1 111.44(12) . . ?
N1 Pt1 P2 171.08(8) 15_666 . ?
N1 Pt1 P1 87.75(8) 15_666 . ?
P2 Pt1 P1 100.13(3) . . ?
N1 Pt1 Se1 85.43(8) 15_666 . ?
P2 Pt1 Se1 86.40(3) . . ?
P1 Pt1 Se1 172.01(3) . . ?
O1A S1 O2B 113.3(8) . . ?
O2 S1 O1 117(3) . . ?
O2 S1 O3 107.3(18) . . ?
O1A S1 O3 105.9(6) . . ?
O2B S1 O3 117.8(7) . . ?
O1 S1 O3 133(3) . . ?
O2 S1 C2S 95.6(17) . . ?
O1A S1 C2S 109.2(7) . . ?
O2B S1 C2S 109.6(7) . . ?
O1 S1 C2S 90(2) . . ?
O3 S1 C2S 100.1(5) . . ?
C1 Se1 Pt1 100.69(10) . . ?

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
C3 C1 C2 C5 -4.9(5) . . . . ?
Se1 C1 C2 C5 169.7(3) . . . . ?
C2 C1 C3 C4 4.1(5) . . . . ?
Se1 C1 C3 C4 -170.4(3) . . . . ?
C1 C3 C4 N1 0.5(6) . . . . ?
C1 C2 C5 N1 1.2(6) . . . . ?
C10 C6 C7 C8 0.2(5) . . . . ?
P1 C6 C7 C8 179.0(3) . . . . ?
Fe1 C6 C7 C8 60.9(4) . . . . ?
C10 C6 C7 Fe1 -60.7(3) . . . . ?
P1 C6 C7 Fe1 118.1(3) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
Fe1 C7 C8 C9 58.3(4) . . . . ?
C6 C7 C8 Fe1 -58.8(3) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
Fe1 C8 C9 C10 57.9(4) . . . . ?
C7 C8 C9 Fe1 -57.3(4) . . . . ?
C8 C9 C10 C6 -0.4(6) . . . . ?
Fe1 C9 C10 C6 59.1(3) . . . . ?
C8 C9 C10 Fe1 -59.6(4) . . . . ?
C7 C6 C10 C9 0.1(5) . . . . ?
P1 C6 C10 C9 -178.6(4) . . . . ?
Fe1 C6 C10 C9 -60.9(4) . . . . ?
C7 C6 C10 Fe1 61.0(3) . . . . ?
P1 C6 C10 Fe1 -117.7(4) . . . . ?
C15 C11 C12 C13 -0.3(5) . . . . ?
P2 C11 C12 C13 -178.3(4) . . . . ?
Fe1 C11 C12 C13 60.1(4) . . . . ?
C15 C11 C12 Fe1 -60.4(3) . . . . ?
P2 C11 C12 Fe1 121.7(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
Fe1 C12 C13 C14 59.4(4) . . . . ?
C11 C12 C13 Fe1 -59.0(3) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
Fe1 C13 C14 C15 58.3(4) . . . . ?
C12 C13 C14 Fe1 -58.5(4) . . . . ?
C13 C14 C15 C11 0.0(6) . . . . ?
Fe1 C14 C15 C11 58.8(3) . . . . ?
C13 C14 C15 Fe1 -58.8(4) . . . . ?
C12 C11 C15 C14 0.2(5) . . . . ?
P2 C11 C15 C14 178.1(4) . . . . ?
Fe1 C11 C15 C14 -59.9(4) . . . . ?
C12 C11 C15 Fe1 60.1(3) . . . . ?
P2 C11 C15 Fe1 -122.0(4) . . . . ?
C21 C16 C17 C18 0.2(6) . . . . ?
P1 C16 C17 C18 -175.3(4) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C20 C21 C16 -0.4(6) . . . . ?
C17 C16 C21 C20 0.1(6) . . . . ?
P1 C16 C21 C20 175.6(3) . . . . ?
C27 C22 C23 C24 -1.8(7) . . . . ?
P1 C22 C23 C24 180.0(4) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 C27 0.6(9) . . . . ?
C23 C22 C27 C26 2.4(7) . . . . ?
P1 C22 C27 C26 -179.4(4) . . . . ?
C25 C26 C27 C22 -1.8(8) . . . . ?
C33 C28 C29 C30 0.8(6) . . . . ?
P2 C28 C29 C30 -177.4(3) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C32 -1.5(7) . . . . ?
C30 C31 C32 C33 0.5(8) . . . . ?
C31 C32 C33 C28 1.2(8) . . . . ?
C29 C28 C33 C32 -1.8(7) . . . . ?
P2 C28 C33 C32 176.4(4) . . . . ?
C39 C34 C35 C36 -1.3(7) . . . . ?
P2 C34 C35 C36 -179.8(4) . . . . ?
C34 C35 C36 C37 1.1(8) . . . . ?
C35 C36 C37 C38 -0.3(9) . . . . ?
C36 C37 C38 C39 -0.3(9) . . . . ?
C35 C34 C39 C38 0.6(6) . . . . ?
P2 C34 C39 C38 179.1(4) . . . . ?
C37 C38 C39 C34 0.2(7) . . . . ?
C2 C5 N1 C4 3.5(5) . . . . ?
C2 C5 N1 Pt1 -172.7(3) . . . 12_757 ?
C3 C4 N1 C5 -4.3(5) . . . . ?
C3 C4 N1 Pt1 172.4(3) . . . 12_757 ?
C10 C6 P1 C16 -93.8(4) . . . . ?
C7 C6 P1 C16 87.7(4) . . . . ?
Fe1 C6 P1 C16 175.3(2) . . . . ?
C10 C6 P1 C22 15.7(5) . . . . ?
C7 C6 P1 C22 -162.8(4) . . . . ?
Fe1 C6 P1 C22 -75.1(3) . . . . ?
C10 C6 P1 Pt1 140.9(4) . . . . ?
C7 C6 P1 Pt1 -37.6(4) . . . . ?
Fe1 C6 P1 Pt1 50.1(3) . . . . ?
C17 C16 P1 C6 -42.7(4) . . . . ?
C21 C16 P1 C6 141.9(3) . . . . ?
C17 C16 P1 C22 -153.3(3) . . . . ?
C21 C16 P1 C22 31.3(4) . . . . ?
C17 C16 P1 Pt1 86.0(3) . . . . ?
C21 C16 P1 Pt1 -89.4(3) . . . . ?
C27 C22 P1 C6 119.4(4) . . . . ?
C23 C22 P1 C6 -62.4(4) . . . . ?
C27 C22 P1 C16 -132.3(4) . . . . ?
C23 C22 P1 C16 45.9(4) . . . . ?
C27 C22 P1 Pt1 -10.2(4) . . . . ?
C23 C22 P1 Pt1 167.9(3) . . . . ?
C15 C11 P2 C34 -119.7(4) . . . . ?
C12 C11 P2 C34 57.8(4) . . . . ?
Fe1 C11 P2 C34 148.3(3) . . . . ?
C15 C11 P2 C28 -8.9(4) . . . . ?
C12 C11 P2 C28 168.7(4) . . . . ?
Fe1 C11 P2 C28 -100.9(3) . . . . ?
C15 C11 P2 Pt1 115.6(4) . . . . ?
C12 C11 P2 Pt1 -66.9(4) . . . . ?
Fe1 C11 P2 Pt1 23.6(4) . . . . ?
C39 C34 P2 C11 -134.1(3) . . . . ?
C35 C34 P2 C11 44.4(4) . . . . ?
C39 C34 P2 C28 120.4(3) . . . . ?
C35 C34 P2 C28 -61.1(4) . . . . ?
C39 C34 P2 Pt1 -3.0(4) . . . . ?
C35 C34 P2 Pt1 175.5(3) . . . . ?
C33 C28 P2 C11 -96.8(4) . . . . ?
C29 C28 P2 C11 81.4(3) . . . . ?
C33 C28 P2 C34 7.8(4) . . . . ?
C29 C28 P2 C34 -174.0(3) . . . . ?
C33 C28 P2 Pt1 131.8(3) . . . . ?
C29 C28 P2 Pt1 -50.1(3) . . . . ?
F2 C2S S1 O2 33.6(19) . . . . ?
F1 C2S S1 O2 159.0(18) . . . . ?
F3 C2S S1 O2 -86.3(18) . . . . ?
F2 C2S S1 O1A 174.0(9) . . . . ?
F1 C2S S1 O1A -60.7(10) . . . . ?
F3 C2S S1 O1A 54.1(10) . . . . ?
F2 C2S S1 O2B 49.3(11) . . . . ?
F1 C2S S1 O2B 174.7(10) . . . . ?
F3 C2S S1 O2B -70.6(11) . . . . ?
F2 C2S S1 O1 151(3) . . . . ?
F1 C2S S1 O1 -83(3) . . . . ?
F3 C2S S1 O1 31(3) . . . . ?
F2 C2S S1 O3 -75.2(9) . . . . ?
F1 C2S S1 O3 50.2(9) . . . . ?
F3 C2S S1 O3 165.0(9) . . . . ?
C3 C1 Se1 Pt1 -27.4(3) . . . . ?
C2 C1 Se1 Pt1 158.3(3) . . . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_oMP-12bcu-platon_sq-218068
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r7k
_database_code_depnum_ccdc_archive 'CCDC 2180268'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C165 H133 Cl9 F18 Fe4 N4 O18 P8 Pt4 S10'
_chemical_formula_weight         4692.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   19.9324(4)
_cell_length_b                   19.9324(4)
_cell_length_c                   47.0921(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18709.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12790
_cell_measurement_theta_min      3.5850
_cell_measurement_theta_max      75.1060

_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             9224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.385
_shelx_estimated_absorpt_T_min   0.209
_shelx_estimated_absorpt_T_max   0.396
_exptl_absorpt_correction_T_min  0.30922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.596
_oxdiff_exptl_absorpt_empirical_full_max 2.924
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33113
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         3.584
_diffrn_reflns_theta_max         77.086
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0359675000
_diffrn_orient_matrix_UB_12      0.0153701000
_diffrn_orient_matrix_UB_13      -0.0282257000
_diffrn_orient_matrix_UB_21      -0.0123852000
_diffrn_orient_matrix_UB_22      -0.0726790000
_diffrn_orient_matrix_UB_23      -0.0099770000
_diffrn_orient_matrix_UB_31      -0.0671572000
_diffrn_orient_matrix_UB_32      0.0214102000
_diffrn_orient_matrix_UB_33      -0.0132797000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   8.00   0.50    3.00    --  -47.82  19.00-120.00   54
  2  ω    -41.00 -14.00   0.50   10.00    --  -86.25  37.00-120.00   54
  3  ω    -40.00 -15.00   0.50   10.00    --  -86.25  37.00  55.00   50
  4  ω    -66.00 -41.00   0.50   10.00    --  -86.25  57.00  90.00   50
  5  ω   -158.00 -98.00   0.50   10.00    --  -86.25-103.00  50.00  120
  6  ω   -118.00 -73.00   0.50    3.00    --  -47.82-125.00 -60.00   90
  7  ω   -119.00 -74.00   0.50    3.00    --  -47.82-125.00  90.00   90
  8  ω     40.00  66.00   0.50   10.00    --  107.74 -57.00  30.00   52
  9  ω     35.00  60.00   0.50   10.00    --  107.74 -57.00  60.00   50
 10  ω     35.00  60.00   0.50   10.00    --  107.74 -57.00 150.00   50
 11  ω    105.00 178.00   0.50   10.00    --  107.74  37.00  55.00  146
 12  ω    107.00 177.00   0.50   10.00    --  107.74  93.00-105.00  140
 13  ω     35.00  66.00   0.50   10.00    --  107.74 -57.00-150.00   62
 14  ω     36.00  61.00   0.50   10.00    --  107.74 -57.00-120.00   50
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01dab6826d3a60aff13a4d947487db63580002616da
;
_diffrn_oxdiff_digest_hkl        
;
016b15676806bbf6ee98f6e3f17004fc29d7ab
;
_reflns_number_total             9333
_reflns_number_gt                7102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    
'Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP 3.0 for windows'
_computing_publication_material  WinGX-2021.3
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²+50.5738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9333
_refine_ls_number_parameters     479
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4650(3) 0.5941(3) 0.09571(13) 0.0566(14) Uani 1 1 d . . . . .
C2 C 0.4774(3) 0.5559(3) 0.12013(14) 0.0608(15) Uani 1 1 d . . . . .
H2 H 0.442308 0.532804 0.128718 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5406(3) 0.5522(3) 0.13152(13) 0.0559(14) Uani 1 1 d . . . . .
H3 H 0.547107 0.528051 0.148203 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5826(3) 0.6218(3) 0.09652(14) 0.0595(15) Uani 1 1 d . . . . .
H4 H 0.618380 0.645217 0.088632 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5196(4) 0.6284(3) 0.08459(14) 0.0616(15) Uani 1 1 d . . . . .
H5 H 0.513780 0.656171 0.068916 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2243(4) 0.4094(4) 0.09536(16) 0.0714(18) Uani 1 1 d . . . . .
C7 C 0.2377(5) 0.3415(4) 0.1012(2) 0.089(3) Uani 1 1 d . . . . .
H7 H 0.279874 0.321418 0.101046 0.106 Uiso 1 1 calc R U . . .
C8 C 0.1760(6) 0.3085(5) 0.1075(2) 0.105(3) Uani 1 1 d . . . . .
H8 H 0.170607 0.263472 0.112080 0.126 Uiso 1 1 calc R U . . .
C9 C 0.1253(5) 0.3564(5) 0.1054(2) 0.101(3) Uani 1 1 d . . . . .
H9 H 0.080024 0.348288 0.108690 0.122 Uiso 1 1 calc R U . . .
C10 C 0.1525(4) 0.4183(5) 0.09762(18) 0.084(2) Uani 1 1 d . . . . .
H10 H 0.128912 0.457877 0.094484 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2136(4) 0.4654(4) 0.16041(16) 0.0742(19) Uani 1 1 d . . . . .
C12 C 0.2636(5) 0.4148(4) 0.16418(19) 0.086(2) Uani 1 1 d . . . . .
H12 H 0.309333 0.419735 0.160835 0.103 Uiso 1 1 calc R U . . .
C13 C 0.2321(7) 0.3574(5) 0.1736(2) 0.106(3) Uani 1 1 d . . . . .
H13 H 0.253245 0.317046 0.177891 0.127 Uiso 1 1 calc R U . . .
C14 C 0.1622(7) 0.3699(6) 0.1759(2) 0.113(4) Uani 1 1 d . . . . .
H14 H 0.129922 0.339013 0.181547 0.136 Uiso 1 1 calc R U . . .
C15 C 0.1498(5) 0.4366(5) 0.16803(18) 0.090(2) Uani 1 1 d . . . . .
H15 H 0.108432 0.458053 0.167789 0.108 Uiso 1 1 calc R U . . .
C16 C 0.3594(3) 0.4238(3) 0.07833(15) 0.0621(15) Uani 1 1 d . . . . .
C17 C 0.3739(4) 0.3976(4) 0.05199(17) 0.080(2) Uani 1 1 d . . . . .
H17 H 0.346216 0.406330 0.036535 0.096 Uiso 1 1 calc R U . . .
C18 C 0.4321(5) 0.3571(5) 0.0488(2) 0.092(3) Uani 1 1 d . . . . .
H18 H 0.442242 0.339116 0.031136 0.110 Uiso 1 1 calc R U . . .
C19 C 0.4723(4) 0.3444(4) 0.0708(2) 0.081(2) Uani 1 1 d . . . . .
H19 H 0.510346 0.318041 0.068334 0.097 Uiso 1 1 calc R U . . .
C20 C 0.4575(4) 0.3706(4) 0.0975(2) 0.078(2) Uani 1 1 d . . . . .
H20 H 0.485662 0.361698 0.112778 0.093 Uiso 1 1 calc R U . . .
C21 C 0.4020(4) 0.4092(4) 0.10123(17) 0.0705(18) Uani 1 1 d . . . . .
H21 H 0.392169 0.426047 0.119166 0.085 Uiso 1 1 calc R U . . .
C22 C 0.2490(4) 0.4997(4) 0.05089(14) 0.0644(16) Uani 1 1 d . . . . .
C23 C 0.2215(5) 0.4498(5) 0.03317(18) 0.090(2) Uani 1 1 d . . . . .
H23 H 0.222351 0.404961 0.038663 0.108 Uiso 1 1 calc R U . . .
C24 C 0.1926(6) 0.4685(7) 0.0071(2) 0.116(4) Uani 1 1 d . . . . .
H24 H 0.176287 0.435908 -0.005255 0.139 Uiso 1 1 calc R U . . .
C25 C 0.1887(6) 0.5351(7) -0.0001(2) 0.113(3) Uani 1 1 d . . . . .
H25 H 0.168503 0.547283 -0.017098 0.136 Uiso 1 1 calc R U . . .
C26 C 0.2143(6) 0.5845(6) 0.0176(2) 0.106(3) Uani 1 1 d . . . . .
H26 H 0.211492 0.629540 0.012569 0.127 Uiso 1 1 calc R U . . .
C27 C 0.2441(4) 0.5651(4) 0.04270(16) 0.077(2) Uani 1 1 d . . . . .
H27 H 0.261610 0.598114 0.054562 0.093 Uiso 1 1 calc R U . . .
C28 C 0.2499(4) 0.5961(4) 0.17925(14) 0.0650(16) Uani 1 1 d . . . . .
C29 C 0.2281(4) 0.6619(4) 0.18285(15) 0.0671(17) Uani 1 1 d . . . . .
H29 H 0.200123 0.681775 0.169481 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2488(5) 0.6975(5) 0.20677(19) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.234165 0.741401 0.209294 0.102 Uiso 1 1 calc R U . . .
C31 C 0.2898(6) 0.6694(6) 0.2264(2) 0.103(3) Uani 1 1 d . . . . .
H31 H 0.302622 0.693652 0.242384 0.123 Uiso 1 1 calc R U . . .
C32 C 0.3124(6) 0.6042(5) 0.22253(19) 0.103(3) Uani 1 1 d . . . . .
H32 H 0.342129 0.585449 0.235528 0.123 Uiso 1 1 calc R U . . .
C33 C 0.2912(5) 0.5671(5) 0.19957(18) 0.085(2) Uani 1 1 d . . . . .
H33 H 0.304523 0.522636 0.197673 0.102 Uiso 1 1 calc R U . . .
C34 C 0.1483(4) 0.5822(4) 0.13642(15) 0.0644(16) Uani 1 1 d . . . . .
C35 C 0.1358(4) 0.5989(5) 0.10782(17) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.169260 0.592314 0.094361 0.094 Uiso 1 1 calc R U . . .
C36 C 0.0757(4) 0.6244(6) 0.0996(2) 0.097(3) Uani 1 1 d . . . . .
H36 H 0.069071 0.637679 0.080824 0.116 Uiso 1 1 calc R U . . .
C37 C 0.0239(5) 0.6307(6) 0.1193(2) 0.103(3) Uani 1 1 d . . . . .
H37 H -0.018277 0.645463 0.113620 0.124 Uiso 1 1 calc R U . . .
C38 C 0.0355(4) 0.6148(5) 0.1474(2) 0.092(3) Uani 1 1 d . . . . .
H38 H 0.001311 0.620602 0.160580 0.110 Uiso 1 1 calc R U . . .
C39 C 0.0967(4) 0.5905(4) 0.15622(19) 0.078(2) Uani 1 1 d . . . . .
H39 H 0.103710 0.579793 0.175207 0.093 Uiso 1 1 calc R U . . .
C40 C 0.4578(11) 0.3587(10) 0.2007(4) 0.168(4) Uani 1 1 d . U . . .
N1 N 0.5934(3) 0.5825(3) 0.11914(11) 0.0557(12) Uani 1 1 d . . . . .
P1 P 0.28404(9) 0.47361(9) 0.08492(4) 0.0595(4) Uani 1 1 d . . . . .
P2 P 0.22871(8) 0.54943(9) 0.14718(4) 0.0586(4) Uani 1 1 d . . . . .
Pt1 Pt 0.30810(2) 0.56383(2) 0.11228(2) 0.05270(11) Uani 1 1 d . . . . .
S1 S 0.38902(8) 0.59321(9) 0.07742(3) 0.0610(4) Uani 1 1 d . . . . .
S2 S 0.46190(15) 0.44642(18) 0.19486(6) 0.1158(9) Uani 1 1 d . U . . .
Fe1 Fe 0.19349(7) 0.38730(7) 0.13497(3) 0.0797(4) Uani 1 1 d . . . . .
F3 F 0.4738(9) 0.3342(9) 0.1735(3) 0.293(7) Uani 1 1 d . U . . .
F1 F 0.3972(7) 0.3407(6) 0.2062(3) 0.252(5) Uani 1 1 d . U . . .
F2 F 0.4975(8) 0.3381(6) 0.2186(3) 0.269(6) Uani 1 1 d . U . . .
O1 O 0.4191(5) 0.4642(7) 0.1728(2) 0.186(5) Uani 1 1 d . U . . .
O2 O 0.4335(7) 0.4677(8) 0.2222(3) 0.215(5) Uani 1 1 d . U . . .
O3 O 0.5298(4) 0.4623(6) 0.1919(2) 0.160(4) Uani 1 1 d . U . . .


_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
C1 C5 1.389(9) . ?
C1 C2 1.401(9) . ?
C1 S1 1.742(6) . ?
C2 C3 1.371(9) . ?
C2 H2 0.9300 . ?
C3 N1 1.348(8) . ?
C3 H3 0.9300 . ?
C4 N1 1.340(8) . ?
C4 C5 1.381(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.408(12) . ?
C6 C10 1.445(12) . ?
C6 P1 1.815(8) . ?
C6 Fe1 2.013(8) . ?
C7 C8 1.425(13) . ?
C7 Fe1 2.034(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(16) . ?
C8 Fe1 2.065(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(13) . ?
C9 Fe1 2.041(10) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.036(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.429(12) . ?
C11 C15 1.441(12) . ?
C11 P2 1.812(8) . ?
C11 Fe1 2.005(8) . ?
C12 C13 1.379(13) . ?
C12 Fe1 2.036(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.420(17) . ?
C13 Fe1 2.065(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(15) . ?
C14 Fe1 2.053(9) . ?
C14 H14 0.9300 . ?
C15 Fe1 2.036(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(10) . ?
C16 C21 1.404(10) . ?
C16 P1 1.827(7) . ?
C17 C18 1.420(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.334(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.358(11) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.364(11) . ?
C22 C23 1.411(11) . ?
C22 P1 1.823(7) . ?
C23 C24 1.407(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.388(11) . ?
C28 C29 1.391(10) . ?
C28 P2 1.824(7) . ?
C29 C30 1.394(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.355(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(12) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.398(10) . ?
C34 C35 1.410(10) . ?
C34 P2 1.803(8) . ?
C35 C36 1.358(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 F2 1.23(2) . ?
C40 F1 1.29(2) . ?
C40 F3 1.41(2) . ?
C40 S2 1.773(19) . ?
N1 Pt1 2.102(5) 16_655 ?
P1 Pt1 2.2634(17) . ?
P2 Pt1 2.2995(17) . ?
Pt1 S1 2.3746(16) . ?
S2 O3 1.397(9) . ?
S2 O1 1.390(9) . ?
S2 O2 1.468(11) . ?

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
C5 C1 C2 116.0(6) . . ?
C5 C1 S1 120.0(5) . . ?
C2 C1 S1 123.6(5) . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N1 C3 C2 121.6(6) . . ?
N1 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
N1 C4 C5 121.7(6) . . ?
N1 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C1 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C1 C5 H5 119.6 . . ?
C7 C6 C10 107.0(7) . . ?
C7 C6 P1 127.3(7) . . ?
C10 C6 P1 125.6(6) . . ?
C7 C6 Fe1 70.5(5) . . ?
C10 C6 Fe1 69.9(5) . . ?
P1 C6 Fe1 127.3(4) . . ?
C6 C7 C8 108.6(9) . . ?
C6 C7 Fe1 68.8(5) . . ?
C8 C7 Fe1 70.8(5) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 126.3 . . ?
C9 C8 C7 107.2(8) . . ?
C9 C8 Fe1 69.3(5) . . ?
C7 C8 Fe1 68.5(5) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
Fe1 C8 H8 127.4 . . ?
C8 C9 C10 110.0(9) . . ?
C8 C9 Fe1 71.1(6) . . ?
C10 C9 Fe1 69.7(5) . . ?
C8 C9 H9 125.0 . . ?
C10 C9 H9 125.0 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 107.2(9) . . ?
C9 C10 Fe1 70.2(6) . . ?
C6 C10 Fe1 68.3(5) . . ?
C9 C10 H10 126.4 . . ?
C6 C10 H10 126.4 . . ?
Fe1 C10 H10 126.7 . . ?
C12 C11 C15 107.6(8) . . ?
C12 C11 P2 125.4(6) . . ?
C15 C11 P2 126.9(7) . . ?
C12 C11 Fe1 70.5(5) . . ?
C15 C11 Fe1 70.2(5) . . ?
P2 C11 Fe1 123.0(4) . . ?
C13 C12 C11 108.0(9) . . ?
C13 C12 Fe1 71.5(6) . . ?
C11 C12 Fe1 68.1(5) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 125.9 . . ?
C12 C13 C14 109.0(9) . . ?
C12 C13 Fe1 69.2(5) . . ?
C14 C13 Fe1 69.4(6) . . ?
C12 C13 H13 125.5 . . ?
C14 C13 H13 125.5 . . ?
Fe1 C13 H13 127.5 . . ?
C15 C14 C13 108.7(9) . . ?
C15 C14 Fe1 69.3(5) . . ?
C13 C14 Fe1 70.3(6) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe1 C14 H14 126.3 . . ?
C14 C15 C11 106.8(9) . . ?
C14 C15 Fe1 70.7(6) . . ?
C11 C15 Fe1 68.0(5) . . ?
C14 C15 H15 126.6 . . ?
C11 C15 H15 126.6 . . ?
Fe1 C15 H15 126.3 . . ?
C17 C16 C21 119.1(7) . . ?
C17 C16 P1 122.2(6) . . ?
C21 C16 P1 118.7(5) . . ?
C16 C17 C18 118.8(8) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.1(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 120.7(8) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 118.7(7) . . ?
C27 C22 P1 123.3(6) . . ?
C23 C22 P1 117.9(6) . . ?
C22 C23 C24 119.3(10) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.6(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.3(9) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 118.3(10) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C22 C27 C26 122.7(8) . . ?
C22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C33 C28 C29 119.6(7) . . ?
C33 C28 P2 119.7(6) . . ?
C29 C28 P2 120.6(6) . . ?
C28 C29 C30 119.1(7) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 121.3(8) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 119.5(9) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.4(9) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.0(8) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C39 C34 C35 118.6(7) . . ?
C39 C34 P2 120.6(6) . . ?
C35 C34 P2 120.8(5) . . ?
C36 C35 C34 121.3(8) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 119.6(9) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 121.3(8) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 119.4(9) . . ?
C38 C39 H39 120.3 . . ?
C34 C39 H39 120.3 . . ?
F2 C40 F1 112.0(18) . . ?
F2 C40 F3 111(2) . . ?
F1 C40 F3 107.5(19) . . ?
F2 C40 S2 114.0(16) . . ?
F1 C40 S2 110.5(15) . . ?
F3 C40 S2 100.9(13) . . ?
C4 N1 C3 118.7(5) . . ?
C4 N1 Pt1 127.5(4) . 16_655 ?
C3 N1 Pt1 113.8(4) . 16_655 ?
C6 P1 C22 100.8(4) . . ?
C6 P1 C16 101.7(3) . . ?
C22 P1 C16 108.7(3) . . ?
C6 P1 Pt1 123.0(2) . . ?
C22 P1 Pt1 110.8(2) . . ?
C16 P1 Pt1 110.8(2) . . ?
C34 P2 C11 106.5(4) . . ?
C34 P2 C28 104.7(3) . . ?
C11 P2 C28 103.0(3) . . ?
C34 P2 Pt1 111.4(2) . . ?
C11 P2 Pt1 118.4(3) . . ?
C28 P2 Pt1 111.6(2) . . ?
N1 Pt1 P1 169.91(15) 14_565 . ?
N1 Pt1 P2 88.38(15) 14_565 . ?
P1 Pt1 P2 99.31(6) . . ?
N1 Pt1 S1 85.04(15) 14_565 . ?
P1 Pt1 S1 86.93(6) . . ?
P2 Pt1 S1 172.87(6) . . ?
C1 S1 Pt1 104.5(2) . . ?
O3 S2 O1 117.5(6) . . ?
O3 S2 O2 113.4(8) . . ?
O1 S2 O2 110.1(9) . . ?
O3 S2 C40 106.5(9) . . ?
O1 S2 C40 109.9(9) . . ?
O2 S2 C40 97.5(9) . . ?
C11 Fe1 C6 108.8(3) . . ?
C11 Fe1 C7 136.8(3) . . ?
C6 Fe1 C7 40.7(3) . . ?
C11 Fe1 C12 41.4(3) . . ?
C6 Fe1 C12 110.9(4) . . ?
C7 Fe1 C12 110.5(4) . . ?
C11 Fe1 C15 41.8(3) . . ?
C6 Fe1 C15 137.2(3) . . ?
C7 Fe1 C15 177.8(4) . . ?
C12 Fe1 C15 69.3(4) . . ?
C11 Fe1 C10 111.1(4) . . ?
C6 Fe1 C10 41.8(3) . . ?
C7 Fe1 C10 68.6(4) . . ?
C12 Fe1 C10 141.0(4) . . ?
C15 Fe1 C10 110.1(4) . . ?
C11 Fe1 C9 140.8(4) . . ?
C6 Fe1 C9 68.7(4) . . ?
C7 Fe1 C9 67.7(4) . . ?
C12 Fe1 C9 177.8(4) . . ?
C15 Fe1 C9 112.5(4) . . ?
C10 Fe1 C9 40.1(4) . . ?
C11 Fe1 C14 68.4(4) . . ?
C6 Fe1 C14 177.0(4) . . ?
C7 Fe1 C14 142.1(4) . . ?
C12 Fe1 C14 67.7(4) . . ?
C15 Fe1 C14 40.0(4) . . ?
C10 Fe1 C14 137.7(5) . . ?
C9 Fe1 C14 112.7(5) . . ?
C11 Fe1 C13 67.8(4) . . ?
C6 Fe1 C13 140.1(5) . . ?
C7 Fe1 C13 113.4(5) . . ?
C12 Fe1 C13 39.3(4) . . ?
C15 Fe1 C13 67.9(5) . . ?
C10 Fe1 C13 177.9(5) . . ?
C9 Fe1 C13 139.7(4) . . ?
C14 Fe1 C13 40.3(5) . . ?
C11 Fe1 C8 177.3(4) . . ?
C6 Fe1 C8 68.7(3) . . ?
C7 Fe1 C8 40.7(4) . . ?
C12 Fe1 C8 138.1(5) . . ?
C15 Fe1 C8 140.7(4) . . ?
C10 Fe1 C8 67.8(4) . . ?
C9 Fe1 C8 39.7(4) . . ?
C14 Fe1 C8 114.1(4) . . ?
C13 Fe1 C8 113.4(4) . . ?

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
C5 C1 C2 C3 -1.6(10) . . . . ?
S1 C1 C2 C3 171.7(5) . . . . ?
C1 C2 C3 N1 -2.7(10) . . . . ?
N1 C4 C5 C1 -0.2(10) . . . . ?
C2 C1 C5 C4 3.0(10) . . . . ?
S1 C1 C5 C4 -170.6(5) . . . . ?
C10 C6 C7 C8 -0.9(10) . . . . ?
P1 C6 C7 C8 -177.7(7) . . . . ?
Fe1 C6 C7 C8 59.8(7) . . . . ?
C10 C6 C7 Fe1 -60.7(5) . . . . ?
P1 C6 C7 Fe1 122.5(7) . . . . ?
C6 C7 C8 C9 0.0(12) . . . . ?
Fe1 C7 C8 C9 58.6(8) . . . . ?
C6 C7 C8 Fe1 -58.6(6) . . . . ?
C7 C8 C9 C10 0.9(12) . . . . ?
Fe1 C8 C9 C10 59.0(7) . . . . ?
C7 C8 C9 Fe1 -58.2(7) . . . . ?
C8 C9 C10 C6 -1.4(11) . . . . ?
Fe1 C9 C10 C6 58.4(6) . . . . ?
C8 C9 C10 Fe1 -59.9(8) . . . . ?
C7 C6 C10 C9 1.4(9) . . . . ?
P1 C6 C10 C9 178.3(7) . . . . ?
Fe1 C6 C10 C9 -59.6(6) . . . . ?
C7 C6 C10 Fe1 61.1(6) . . . . ?
P1 C6 C10 Fe1 -122.1(6) . . . . ?
C15 C11 C12 C13 0.1(10) . . . . ?
P2 C11 C12 C13 -177.9(7) . . . . ?
Fe1 C11 C12 C13 -60.7(7) . . . . ?
C15 C11 C12 Fe1 60.7(6) . . . . ?
P2 C11 C12 Fe1 -117.2(6) . . . . ?
C11 C12 C13 C14 0.5(12) . . . . ?
Fe1 C12 C13 C14 -58.1(8) . . . . ?
C11 C12 C13 Fe1 58.6(6) . . . . ?
C12 C13 C14 C15 -0.8(12) . . . . ?
Fe1 C13 C14 C15 -58.9(7) . . . . ?
C12 C13 C14 Fe1 58.0(7) . . . . ?
C13 C14 C15 C11 0.9(11) . . . . ?
Fe1 C14 C15 C11 -58.6(6) . . . . ?
C13 C14 C15 Fe1 59.5(7) . . . . ?
C12 C11 C15 C14 -0.6(10) . . . . ?
P2 C11 C15 C14 177.3(7) . . . . ?
Fe1 C11 C15 C14 60.3(7) . . . . ?
C12 C11 C15 Fe1 -60.9(6) . . . . ?
P2 C11 C15 Fe1 117.1(7) . . . . ?
C21 C16 C17 C18 -0.5(12) . . . . ?
P1 C16 C17 C18 -177.4(7) . . . . ?
C16 C17 C18 C19 -0.2(14) . . . . ?
C17 C18 C19 C20 0.5(14) . . . . ?
C18 C19 C20 C21 0.0(13) . . . . ?
C19 C20 C21 C16 -0.8(12) . . . . ?
C17 C16 C21 C20 1.0(11) . . . . ?
P1 C16 C21 C20 178.0(6) . . . . ?
C27 C22 C23 C24 2.9(13) . . . . ?
P1 C22 C23 C24 178.5(8) . . . . ?
C22 C23 C24 C25 -3.2(16) . . . . ?
C23 C24 C25 C26 1.8(19) . . . . ?
C24 C25 C26 C27 0.0(19) . . . . ?
C23 C22 C27 C26 -1.1(13) . . . . ?
P1 C22 C27 C26 -176.5(8) . . . . ?
C25 C26 C27 C22 -0.3(16) . . . . ?
C33 C28 C29 C30 0.6(12) . . . . ?
P2 C28 C29 C30 -176.0(6) . . . . ?
C28 C29 C30 C31 0.3(13) . . . . ?
C29 C30 C31 C32 0.9(16) . . . . ?
C30 C31 C32 C33 -2.8(17) . . . . ?
C29 C28 C33 C32 -2.5(13) . . . . ?
P2 C28 C33 C32 174.0(8) . . . . ?
C31 C32 C33 C28 3.7(16) . . . . ?
C39 C34 C35 C36 1.9(13) . . . . ?
P2 C34 C35 C36 -179.2(8) . . . . ?
C34 C35 C36 C37 -3.8(15) . . . . ?
C35 C36 C37 C38 4.0(17) . . . . ?
C36 C37 C38 C39 -2.3(16) . . . . ?
C37 C38 C39 C34 0.4(14) . . . . ?
C35 C34 C39 C38 -0.2(12) . . . . ?
P2 C34 C39 C38 -179.1(7) . . . . ?
C5 C4 N1 C3 -4.2(10) . . . . ?
C5 C4 N1 Pt1 173.2(5) . . . 16_655 ?
C2 C3 N1 C4 5.6(10) . . . . ?
C2 C3 N1 Pt1 -172.1(5) . . . 16_655 ?
C7 C6 P1 C22 121.3(8) . . . . ?
C10 C6 P1 C22 -54.9(7) . . . . ?
Fe1 C6 P1 C22 -145.8(5) . . . . ?
C7 C6 P1 C16 9.4(8) . . . . ?
C10 C6 P1 C16 -166.8(7) . . . . ?
Fe1 C6 P1 C16 102.4(5) . . . . ?
C7 C6 P1 Pt1 -115.0(7) . . . . ?
C10 C6 P1 Pt1 68.8(7) . . . . ?
Fe1 C6 P1 Pt1 -22.1(7) . . . . ?
C27 C22 P1 C6 137.0(7) . . . . ?
C23 C22 P1 C6 -38.4(7) . . . . ?
C27 C22 P1 C16 -116.6(7) . . . . ?
C23 C22 P1 C16 68.0(7) . . . . ?
C27 C22 P1 Pt1 5.3(7) . . . . ?
C23 C22 P1 Pt1 -170.1(6) . . . . ?
C17 C16 P1 C6 90.5(7) . . . . ?
C21 C16 P1 C6 -86.4(6) . . . . ?
C17 C16 P1 C22 -15.3(8) . . . . ?
C21 C16 P1 C22 167.8(6) . . . . ?
C17 C16 P1 Pt1 -137.2(6) . . . . ?
C21 C16 P1 Pt1 45.9(6) . . . . ?
C39 C34 P2 C11 62.1(7) . . . . ?
C35 C34 P2 C11 -116.8(7) . . . . ?
C39 C34 P2 C28 -46.6(7) . . . . ?
C35 C34 P2 C28 134.5(7) . . . . ?
C39 C34 P2 Pt1 -167.5(5) . . . . ?
C35 C34 P2 Pt1 13.6(7) . . . . ?
C12 C11 P2 C34 162.6(7) . . . . ?
C15 C11 P2 C34 -15.0(8) . . . . ?
Fe1 C11 P2 C34 74.2(5) . . . . ?
C12 C11 P2 C28 -87.5(7) . . . . ?
C15 C11 P2 C28 94.9(8) . . . . ?
Fe1 C11 P2 C28 -175.9(5) . . . . ?
C12 C11 P2 Pt1 36.2(8) . . . . ?
C15 C11 P2 Pt1 -141.4(6) . . . . ?
Fe1 C11 P2 Pt1 -52.2(6) . . . . ?
C33 C28 P2 C34 152.6(7) . . . . ?
C29 C28 P2 C34 -30.9(7) . . . . ?
C33 C28 P2 C11 41.3(7) . . . . ?
C29 C28 P2 C11 -142.1(6) . . . . ?
C33 C28 P2 Pt1 -86.7(7) . . . . ?
C29 C28 P2 Pt1 89.8(6) . . . . ?
C5 C1 S1 Pt1 -160.3(5) . . . . ?
C2 C1 S1 Pt1 26.6(6) . . . . ?
F2 C40 S2 O3 47.1(19) . . . . ?
F1 C40 S2 O3 174.3(15) . . . . ?
F3 C40 S2 O3 -72.2(15) . . . . ?
F2 C40 S2 O1 175.4(16) . . . . ?
F1 C40 S2 O1 -57.5(18) . . . . ?
F3 C40 S2 O1 56.0(16) . . . . ?
F2 C40 S2 O2 -70.0(18) . . . . ?
F1 C40 S2 O2 57.2(18) . . . . ?
F3 C40 S2 O2 170.6(14) . . . . ?

_refine_diff_density_max         1.584
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_oMP-19-2180269
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r8l
_database_code_depnum_ccdc_archive 'CCDC 2180269'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C78 H64 Fe2 N2 P4 Pt2 Se2,2(C F3 O3 S), C H2 Cl2'
_chemical_formula_sum            'C81 H66 Cl2 F6 Fe2 N2 O6 P4 Pt2 S2 Se2'
_chemical_formula_weight         2196.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8799(2)
_cell_length_b                   16.5012(3)
_cell_length_c                   38.1414(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.2750(10)
_cell_angle_gamma                90
_cell_volume                     8021.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    36973
_cell_measurement_theta_min      2.9580
_cell_measurement_theta_max      76.7760

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             4280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    12.676
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_T_min  0.45037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.429
_oxdiff_exptl_absorpt_empirical_full_max 2.038
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            129978
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         77.040
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0745626000
_diffrn_orient_matrix_UB_12      0.0702297000
_diffrn_orient_matrix_UB_13      -0.0129284000
_diffrn_orient_matrix_UB_21      0.0386145000
_diffrn_orient_matrix_UB_22      0.0473792000
_diffrn_orient_matrix_UB_23      0.0342137000
_diffrn_orient_matrix_UB_31      0.0869400000
_diffrn_orient_matrix_UB_32      0.0392324000
_diffrn_orient_matrix_UB_33      -0.0181167000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  23.00   0.50    0.07    --  -47.82  87.00 169.00  192
  2  ω    -18.00  75.00   0.50    0.07    --   47.82 -87.00  52.00  186
  3  ω   -113.00 -86.00   0.50    0.29    --  -86.25  87.00 169.00   54
  4  ω    -74.00 -24.00   0.50    0.29    --  -86.25  87.00 169.00  100
  5  ω   -159.00 -80.00   0.50    0.29    --  -86.25 -87.00  52.00  158
  6  ω    101.00 173.00   0.50    0.29    --  107.74  87.00 169.00  144
  7  ω    -17.00  14.00   0.50    0.07    --   18.00 102.00 156.16   62
  8  ω     -8.00  22.00   0.50    0.07    --   26.00 100.00  36.59   60
  9  ω     14.00  43.00   0.50    0.07    --   42.00  89.00  35.57   58
 10  ω     17.00  43.00   0.50    0.07    --   46.00  90.00 176.86   52
 11  ω     17.00  43.00   0.50    0.07    --   46.00  90.00 -86.81   52
 12  ω   -116.00 -25.00   0.50    0.07    --  -47.82 -77.00 -30.00  182
 13  ω   -122.00 -30.00   0.50    0.07    --  -54.00 -79.00 105.68  184
 14  ω   -126.00 -31.00   0.50    0.07    --  -54.00 -80.00-129.62  190
 15  ω   -154.00 -59.00   0.50    0.29    --  -82.00 -79.00 152.64  190
 16  ω   -151.00 -59.00   0.50    0.29    --  -82.00 -76.00  53.74  184
 17  ω   -158.00 -65.00   0.50    0.29    --  -86.25 -72.00 121.86  186
 18  ω   -159.00 -64.00   0.50    0.29    --  -86.25 -77.00-115.25  190
 19  ω   -159.00 -64.00   0.50    0.29    --  -86.25 -75.00 -25.81  190
 20  ω   -159.00 -63.00   0.50    0.29    --  -86.25 -77.00  90.00  192
 21  ω   -159.00 -65.00   0.50    0.29    --  -86.25 -74.00-157.49  188
 22  ω   -159.00 -64.00   0.50    0.29    --  -86.25 -77.00 -77.00  190
 23  ω   -159.00 -65.00   0.50    0.29    --  -86.25 -74.00  19.99  188
 24  ω   -158.00 -63.00   0.50    0.29    --  -86.25 -80.00 -42.56  190
 25  ω   -159.00 -64.00   0.50    0.29    --  -86.25 -78.00 177.86  190
 26  ω     35.00 106.00   0.50    0.29    --  107.74 -99.00   0.00  142
 27  ω     35.00  66.00   0.50    0.29    --  107.74 -57.00-180.00   62
 28  ω     36.00 106.00   0.50    0.29    --  107.74 -99.00 -60.00  140
 29  ω     35.00 111.00   0.50    0.29    --  107.74-125.00 -60.00  152
 30  ω     35.00 111.00   0.50    0.29    --  107.74-125.00-150.00  152
 31  ω     58.00 135.00   0.50    0.29    --  107.74 -87.00  52.00  154
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
012ab633e62a60bc7b68a7f3c1877b5285000647bde
;
_diffrn_oxdiff_digest_hkl        
;
0116d101be9ae1c51f4e80d1b9dc4c08212116
;
_reflns_number_total             15811
_reflns_number_gt                12041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP 3 for Windows'
_computing_publication_material  'WinGX 2021.3'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+0.9258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.000049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15811
_refine_ls_number_parameters     1084
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4528(5) 0.5990(4) 0.59824(15) 0.0442(13) Uani 1 1 d . . . . .
H1 H 0.411052 0.603390 0.576299 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5403(5) 0.6456(4) 0.60490(15) 0.0436(13) Uani 1 1 d . . . . .
H2 H 0.556683 0.681579 0.587729 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6055(4) 0.6401(3) 0.63708(15) 0.0429(13) Uani 1 1 d . . . . .
C4 C 0.5813(5) 0.5795(4) 0.65991(17) 0.0506(15) Uani 1 1 d . . . . .
H4 H 0.627145 0.568640 0.680520 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4903(4) 0.5353(4) 0.65231(16) 0.0445(14) Uani 1 1 d . . . . .
H5 H 0.474173 0.496645 0.668416 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2223(5) 0.3187(4) 0.57759(16) 0.0476(14) Uani 1 1 d . . . . .
C7 C 0.1844(5) 0.2715(4) 0.5463(2) 0.0611(18) Uani 1 1 d . . . . .
H7 H 0.200190 0.281077 0.523656 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1196(6) 0.2090(4) 0.5559(3) 0.073(2) Uani 1 1 d . . . . .
H8 H 0.084585 0.170567 0.540698 0.088 Uiso 1 1 calc R U . . .
C9 C 0.1177(6) 0.2153(4) 0.5925(3) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.081235 0.180809 0.605680 0.089 Uiso 1 1 calc R U . . .
C10 C 0.1796(5) 0.2822(4) 0.60646(19) 0.0552(16) Uani 1 1 d . . . . .
H10 H 0.190472 0.299173 0.629958 0.066 Uiso 1 1 calc R U . . .
C11 C 0.0139(5) 0.4318(4) 0.58026(16) 0.0456(14) Uani 1 1 d . . . . .
C12 C 0.0128(6) 0.4240(4) 0.54258(17) 0.0612(18) Uani 1 1 d . . . . .
H12 H 0.050270 0.455736 0.528608 0.073 Uiso 1 1 calc R U . . .
C13 C -0.0554(6) 0.3595(5) 0.5307(2) 0.073(2) Uani 1 1 d . . . . .
H13 H -0.069660 0.340779 0.507473 0.087 Uiso 1 1 calc R U . . .
C14 C -0.0977(6) 0.3285(5) 0.5596(3) 0.076(2) Uani 1 1 d . . . . .
H14 H -0.145701 0.286142 0.558761 0.092 Uiso 1 1 calc R U . . .
C15 C -0.0558(5) 0.3718(4) 0.5904(2) 0.0573(17) Uani 1 1 d . . . . .
H15 H -0.070939 0.362760 0.613240 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0318(4) 0.4994(4) 0.64905(15) 0.0430(13) Uani 1 1 d . . . . .
C17 C 0.0640(6) 0.4364(4) 0.67179(17) 0.0591(17) Uani 1 1 d . . . . .
H17 H 0.114033 0.400169 0.665895 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0239(7) 0.4259(6) 0.7029(2) 0.082(2) Uani 1 1 d . . . . .
H18 H 0.044791 0.382223 0.717634 0.098 Uiso 1 1 calc R U . . .
C19 C -0.0493(7) 0.4823(6) 0.7120(2) 0.080(2) Uani 1 1 d . . . . .
H19 H -0.076707 0.476354 0.733085 0.096 Uiso 1 1 calc R U . . .
C20 C -0.0801(6) 0.5452(6) 0.6903(2) 0.079(2) Uani 1 1 d . . . . .
H20 H -0.128549 0.582125 0.696696 0.094 Uiso 1 1 calc R U . . .
C21 C -0.0407(5) 0.5554(5) 0.65875(18) 0.0615(18) Uani 1 1 d . . . . .
H21 H -0.062108 0.599108 0.644088 0.074 Uiso 1 1 calc R U . . .
C22 C 0.0359(5) 0.5989(4) 0.58509(15) 0.0445(13) Uani 1 1 d . . . . .
C23 C -0.0718(5) 0.6094(4) 0.57557(17) 0.0556(16) Uani 1 1 d . . . . .
H23 H -0.117760 0.568937 0.580573 0.067 Uiso 1 1 calc R U . . .
C24 C -0.1106(6) 0.6793(5) 0.55876(19) 0.069(2) Uani 1 1 d . . . . .
H24 H -0.182733 0.686048 0.553048 0.082 Uiso 1 1 calc R U . . .
C25 C -0.0442(6) 0.7393(4) 0.55032(18) 0.0631(19) Uani 1 1 d . . . . .
H25 H -0.071234 0.786279 0.539007 0.076 Uiso 1 1 calc R U . . .
C26 C 0.0628(6) 0.7291(4) 0.55879(17) 0.0582(17) Uani 1 1 d . . . . .
H26 H 0.108135 0.769026 0.552865 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1030(5) 0.6595(4) 0.57610(15) 0.0500(15) Uani 1 1 d . . . . .
H27 H 0.175242 0.653231 0.581761 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3192(5) 0.4301(4) 0.53514(16) 0.0454(14) Uani 1 1 d . . . . .
C29 C 0.2841(5) 0.5046(4) 0.51995(17) 0.0500(15) Uani 1 1 d . . . . .
H29 H 0.252762 0.542364 0.533185 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2964(6) 0.5217(5) 0.48535(19) 0.068(2) Uani 1 1 d . . . . .
H30 H 0.272544 0.570653 0.475132 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3443(7) 0.4657(6) 0.46591(19) 0.075(2) Uani 1 1 d . . . . .
H31 H 0.352736 0.477189 0.442618 0.090 Uiso 1 1 calc R U . . .
C32 C 0.3789(7) 0.3939(5) 0.4807(2) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.411413 0.356981 0.467416 0.090 Uiso 1 1 calc R U . . .
C33 C 0.3670(6) 0.3748(4) 0.51492(17) 0.0580(17) Uani 1 1 d . . . . .
H33 H 0.390681 0.325217 0.524570 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4332(5) 0.3700(4) 0.60092(16) 0.0475(14) Uani 1 1 d . . . . .
C35 C 0.5235(5) 0.3831(5) 0.5864(2) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.520102 0.407069 0.564240 0.083 Uiso 1 1 calc R U . . .
C36 C 0.6200(7) 0.3602(7) 0.6051(3) 0.099(3) Uani 1 1 d . . . . .
H36 H 0.681316 0.370524 0.595616 0.118 Uiso 1 1 calc R U . . .
C37 C 0.6253(8) 0.3230(6) 0.6370(3) 0.098(3) Uani 1 1 d . . . . .
H37 H 0.689839 0.306450 0.648912 0.118 Uiso 1 1 calc R U . . .
C38 C 0.5354(7) 0.3096(5) 0.6517(2) 0.076(2) Uani 1 1 d . . . . .
H38 H 0.539072 0.284501 0.673673 0.091 Uiso 1 1 calc R U . . .
C39 C 0.4401(5) 0.3335(4) 0.63373(18) 0.0539(16) Uani 1 1 d . . . . .
H39 H 0.379424 0.324946 0.643825 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4293(4) 0.7836(4) 0.64049(15) 0.0421(13) Uani 1 1 d . . . . .
H40 H 0.431645 0.816735 0.620896 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3478(4) 0.7311(3) 0.64053(15) 0.0415(13) Uani 1 1 d . . . . .
H41 H 0.295136 0.729842 0.621110 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3415(4) 0.6794(4) 0.66882(15) 0.0405(13) Uani 1 1 d . . . . .
C43 C 0.4165(5) 0.6928(4) 0.69878(15) 0.0460(14) Uani 1 1 d . . . . .
H43 H 0.411203 0.664759 0.719603 0.055 Uiso 1 1 calc R U . . .
C44 C 0.4971(5) 0.7463(4) 0.69793(15) 0.0446(13) Uani 1 1 d . . . . .
H44 H 0.546081 0.753732 0.718089 0.054 Uiso 1 1 calc R U . . .
C45 C 0.8330(5) 1.0017(4) 0.64972(16) 0.0469(14) Uani 1 1 d . . . . .
C46 C 0.9262(5) 1.0289(4) 0.67246(18) 0.0534(16) Uani 1 1 d . . . . .
H46 H 0.974998 0.995940 0.685992 0.064 Uiso 1 1 calc R U . . .
C47 C 0.9301(6) 1.1140(4) 0.6705(2) 0.068(2) Uani 1 1 d . . . . .
H47 H 0.981515 1.146717 0.683001 0.081 Uiso 1 1 calc R U . . .
C48 C 0.8441(7) 1.1416(4) 0.6468(2) 0.067(2) Uani 1 1 d . . . . .
H48 H 0.829554 1.195396 0.640727 0.080 Uiso 1 1 calc R U . . .
C49 C 0.7831(6) 1.0741(4) 0.63373(17) 0.0552(16) Uani 1 1 d . . . . .
H49 H 0.721669 1.075778 0.617633 0.066 Uiso 1 1 calc R U . . .
C50 C 0.6598(5) 1.0345(4) 0.70212(15) 0.0445(13) Uani 1 1 d . . . . .
C51 C 0.7482(5) 1.0105(4) 0.72767(16) 0.0499(15) Uani 1 1 d . . . . .
H51 H 0.768326 0.957705 0.733866 0.060 Uiso 1 1 calc R U . . .
C52 C 0.7985(5) 1.0823(4) 0.74156(18) 0.0597(18) Uani 1 1 d . . . . .
H52 H 0.858253 1.084588 0.758408 0.072 Uiso 1 1 calc R U . . .
C53 C 0.7430(6) 1.1500(4) 0.72566(19) 0.0609(18) Uani 1 1 d . . . . .
H53 H 0.760411 1.204097 0.730128 0.073 Uiso 1 1 calc R U . . .
C54 C 0.6563(5) 1.1213(4) 0.70174(17) 0.0510(15) Uani 1 1 d . . . . .
H54 H 0.606077 1.153098 0.688206 0.061 Uiso 1 1 calc R U . . .
C55 C 0.9041(4) 0.8421(3) 0.66060(15) 0.0409(13) Uani 1 1 d . . . . .
C56 C 0.9134(5) 0.8213(4) 0.69611(16) 0.0500(15) Uani 1 1 d . . . . .
H56 H 0.859276 0.833380 0.709005 0.060 Uiso 1 1 calc R U . . .
C57 C 1.0027(5) 0.7827(4) 0.71245(18) 0.0582(17) Uani 1 1 d . . . . .
H57 H 1.008907 0.770096 0.736418 0.070 Uiso 1 1 calc R U . . .
C58 C 1.0824(6) 0.7629(4) 0.69373(19) 0.0622(18) Uani 1 1 d . . . . .
H58 H 1.142535 0.737180 0.704831 0.075 Uiso 1 1 calc R U . . .
C59 C 1.0717(5) 0.7816(5) 0.65825(19) 0.0638(19) Uani 1 1 d . . . . .
H59 H 1.124416 0.766870 0.645213 0.077 Uiso 1 1 calc R U . . .
C60 C 0.9839(5) 0.8218(4) 0.64155(17) 0.0501(15) Uani 1 1 d . . . . .
H60 H 0.978711 0.835048 0.617661 0.060 Uiso 1 1 calc R U . . .
C61 C 0.7787(5) 0.8968(3) 0.59312(15) 0.0428(13) Uani 1 1 d . . . . .
C62 C 0.8449(5) 0.9447(4) 0.57572(16) 0.0536(16) Uani 1 1 d . . . . .
H62 H 0.898716 0.973894 0.588872 0.064 Uiso 1 1 calc R U . . .
C63 C 0.8311(6) 0.9491(5) 0.53917(18) 0.0643(19) Uani 1 1 d . . . . .
H63 H 0.874917 0.981685 0.527855 0.077 Uiso 1 1 calc R U . . .
C64 C 0.7522(6) 0.9051(5) 0.51946(18) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.743486 0.908057 0.494864 0.080 Uiso 1 1 calc R U . . .
C65 C 0.6868(6) 0.8571(5) 0.53567(18) 0.0645(19) Uani 1 1 d . . . . .
H65 H 0.633813 0.827774 0.522140 0.077 Uiso 1 1 calc R U . . .
C66 C 0.6997(5) 0.8523(4) 0.57228(17) 0.0553(16) Uani 1 1 d . . . . .
H66 H 0.655521 0.819150 0.583210 0.066 Uiso 1 1 calc R U . . .
C67 C 0.5039(5) 1.0228(4) 0.63984(17) 0.0468(14) Uani 1 1 d . . . . .
C68 C 0.5148(5) 1.0012(4) 0.60534(18) 0.0575(17) Uani 1 1 d . . . . .
H68 H 0.554712 0.956059 0.601304 0.069 Uiso 1 1 calc R U . . .
C69 C 0.4663(7) 1.0469(6) 0.5766(2) 0.085(3) Uani 1 1 d . . . . .
H69 H 0.474626 1.032685 0.553582 0.102 Uiso 1 1 calc R U . . .
C70 C 0.4068(8) 1.1122(6) 0.5826(3) 0.093(3) Uani 1 1 d . . . . .
H70 H 0.376301 1.143710 0.563699 0.112 Uiso 1 1 calc R U . . .
C71 C 0.3916(7) 1.1318(5) 0.6162(3) 0.089(3) Uani 1 1 d . . . . .
H71 H 0.347855 1.174932 0.619740 0.106 Uiso 1 1 calc R U . . .
C72 C 0.4402(5) 1.0885(4) 0.6454(2) 0.0608(18) Uani 1 1 d . . . . .
H72 H 0.430263 1.103277 0.668187 0.073 Uiso 1 1 calc R U . . .
C73 C 0.4738(5) 0.9456(4) 0.70505(17) 0.0483(14) Uani 1 1 d . . . . .
C74 C 0.3688(6) 0.9376(4) 0.6915(2) 0.0647(19) Uani 1 1 d . . . . .
H74 H 0.346561 0.946639 0.667494 0.078 Uiso 1 1 calc R U . . .
C75 C 0.2969(7) 0.9163(5) 0.7134(3) 0.082(2) Uani 1 1 d . . . . .
H75 H 0.226661 0.910477 0.703883 0.099 Uiso 1 1 calc R U . . .
C76 C 0.3266(9) 0.9039(6) 0.7479(3) 0.095(3) Uani 1 1 d . . . . .
H76 H 0.276674 0.889688 0.762223 0.115 Uiso 1 1 calc R U . . .
C77 C 0.4292(10) 0.9118(5) 0.7626(2) 0.094(3) Uani 1 1 d . . . . .
H77 H 0.448992 0.903924 0.786792 0.113 Uiso 1 1 calc R U . . .
C78 C 0.5043(7) 0.9317(4) 0.74103(18) 0.0662(19) Uani 1 1 d . . . . .
H78 H 0.574591 0.935764 0.750704 0.079 Uiso 1 1 calc R U . . .
C79 C 0.3327(10) 0.8301(7) 0.4935(3) 0.104(3) Uani 1 1 d . U . . .
N2 N 0.5066(3) 0.7885(3) 0.66815(12) 0.0384(10) Uani 1 1 d . . . . .
N1 N 0.4243(3) 0.5468(3) 0.62208(12) 0.0384(10) Uani 1 1 d . . . . .
P1 P 0.08691(11) 0.50741(9) 0.60775(4) 0.0383(3) Uani 1 1 d . . . . .
P2 P 0.30428(11) 0.40690(9) 0.58039(4) 0.0390(3) Uani 1 1 d . . . . .
P3 P 0.78972(11) 0.89854(9) 0.64133(4) 0.0395(3) Uani 1 1 d . . . . .
P4 P 0.57204(11) 0.96512(9) 0.67642(4) 0.0406(3) Uani 1 1 d . . . . .
Fe1 Fe 0.06445(8) 0.32083(6) 0.56829(3) 0.0497(2) Uani 1 1 d . . . . .
Fe2 Fe 0.79269(7) 1.07701(6) 0.68734(3) 0.0472(2) Uani 1 1 d . . . . .
Se1 Se 0.24118(5) 0.59489(4) 0.66811(2) 0.04592(16) Uani 1 1 d . . . . .
Se2 Se 0.72310(5) 0.71167(4) 0.64996(2) 0.04767(16) Uani 1 1 d . . . . .
Pt1 Pt 0.26423(2) 0.51053(2) 0.61620(2) 0.03516(7) Uani 1 1 d . . . . .
Pt2 Pt 0.64410(2) 0.84725(2) 0.65972(2) 0.03663(8) Uani 1 1 d . . . . .
S1 S 0.35918(16) 0.77528(13) 0.53381(6) 0.0729(5) Uani 1 1 d . U . . .
O2 O 0.3196(8) 0.8238(6) 0.5592(2) 0.150(3) Uani 1 1 d . U . . .
O3 O 0.3004(7) 0.7033(4) 0.5269(2) 0.136(3) Uani 1 1 d . U . . .
F1 F 0.3765(8) 0.9009(5) 0.4960(2) 0.194(4) Uani 1 1 d . U . . .
F2 F 0.2305(7) 0.8452(5) 0.4849(2) 0.176(3) Uani 1 1 d . U . . .
F3 F 0.3592(11) 0.7944(7) 0.4672(2) 0.235(5) Uani 1 1 d . U . . .
O1 O 0.4667(5) 0.7652(6) 0.5390(3) 0.152(3) Uani 1 1 d . U . . .
C80 C 0.7396(15) 0.6492(10) 0.7745(5) 0.091(5) Uani 0.461(16) 1 d D U P A 1
S2 S 0.7602(8) 0.7568(4) 0.7841(2) 0.0698(19) Uani 0.461(16) 1 d D U P A 1
O4 O 0.7349(19) 0.7956(14) 0.7508(4) 0.099(7) Uani 0.461(16) 1 d D U P A 1
O5 O 0.6836(19) 0.7678(14) 0.8081(5) 0.152(9) Uani 0.461(16) 1 d D U P A 1
O6 O 0.8657(13) 0.7585(10) 0.7987(7) 0.144(8) Uani 0.461(16) 1 d D U P A 1
F4 F 0.7669(19) 0.6044(9) 0.8030(5) 0.127(7) Uani 0.461(16) 1 d D U P A 1
F5 F 0.6436(17) 0.6344(13) 0.7615(6) 0.178(10) Uani 0.461(16) 1 d D U P A 1
F6 F 0.801(2) 0.6270(12) 0.7526(6) 0.176(9) Uani 0.461(16) 1 d D U P A 1
S2A S 0.7096(8) 0.7570(3) 0.78181(14) 0.0671(19) Uani 0.539(16) 1 d D U P A 2
C80A C 0.7687(14) 0.6604(10) 0.7732(4) 0.083(4) Uani 0.539(16) 1 d D U P A 2
O4A O 0.7151(14) 0.8037(9) 0.7507(3) 0.070(5) Uani 0.539(16) 1 d D U P A 2
O5A O 0.6044(10) 0.7298(9) 0.7854(4) 0.112(5) Uani 0.539(16) 1 d D U P A 2
O6A O 0.7718(19) 0.7845(11) 0.8123(3) 0.168(10) Uani 0.539(16) 1 d D U P A 2
F4A F 0.776(2) 0.6137(11) 0.8015(5) 0.172(10) Uani 0.539(16) 1 d D U P A 2
F5A F 0.7143(17) 0.6249(9) 0.7464(4) 0.130(6) Uani 0.539(16) 1 d D U P A 2
F6A F 0.8632(10) 0.6704(14) 0.7666(6) 0.179(10) Uani 0.539(16) 1 d D . P A 2
Cl1 Cl 0.1391(5) 0.0006(3) 0.62412(15) 0.091(2) Uani 0.73(3) 1 d D U P B 3
Cl2 Cl 0.1164(12) -0.0241(8) 0.5486(3) 0.126(4) Uani 0.73(3) 1 d D U P B 3
C81 C 0.1915(16) -0.0426(16) 0.5894(4) 0.116(6) Uani 0.73(3) 1 d D U P B 3
H81A H 0.197219 -0.100692 0.593109 0.139 Uiso 0.73(3) 1 calc R U P B 3
H81B H 0.261589 -0.021430 0.589132 0.139 Uiso 0.73(3) 1 calc R U P B 3
Cl1A Cl 0.166(2) -0.037(4) 0.6169(8) 0.194(12) Uani 0.27(3) 1 d D U P B 4
Cl2A Cl 0.095(3) -0.030(3) 0.5442(9) 0.133(9) Uani 0.27(3) 1 d . U P B 4
C81A C 0.194(6) -0.020(6) 0.5754(13) 0.145(13) Uani 0.27(3) 1 d D U P B 4
H81C H 0.220514 0.035282 0.574508 0.174 Uiso 0.27(3) 1 calc R U P B 4
H81D H 0.249030 -0.056236 0.570826 0.174 Uiso 0.27(3) 1 calc R U P B 4


_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
C1 N1 1.341(7) . ?
C1 C2 1.359(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(9) . ?
C3 Se2 1.927(6) . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.344(7) . ?
C5 H5 0.9300 . ?
C6 C10 1.432(9) . ?
C6 C7 1.449(9) . ?
C6 P2 1.792(6) . ?
C6 Fe1 2.014(6) . ?
C7 C8 1.407(11) . ?
C7 Fe1 2.030(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(12) . ?
C8 Fe1 2.057(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(10) . ?
C9 Fe1 2.043(7) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.026(7) . ?
C10 H10 0.9300 . ?
C11 C15 1.427(9) . ?
C11 C12 1.441(9) . ?
C11 P1 1.805(6) . ?
C11 Fe1 2.018(6) . ?
C12 C13 1.413(10) . ?
C12 Fe1 2.029(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(12) . ?
C13 Fe1 2.052(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(10) . ?
C14 Fe1 2.071(7) . ?
C14 H14 0.9300 . ?
C15 Fe1 2.048(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(9) . ?
C16 C21 1.400(9) . ?
C16 P1 1.824(6) . ?
C17 C18 1.370(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.393(8) . ?
C22 C27 1.398(9) . ?
C22 P1 1.815(6) . ?
C23 C24 1.379(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.395(8) . ?
C28 C29 1.405(8) . ?
C28 P2 1.805(6) . ?
C29 C30 1.380(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.360(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.371(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.374(9) . ?
C34 C39 1.380(9) . ?
C34 P2 1.834(6) . ?
C35 C36 1.394(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.354(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(10) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 N2 1.345(7) . ?
C40 C41 1.361(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.403(8) . ?
C42 Se1 1.899(6) . ?
C43 C44 1.367(8) . ?
C43 H43 0.9300 . ?
C44 N2 1.353(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.448(9) . ?
C45 C49 1.448(9) . ?
C45 P3 1.805(6) . ?
C45 Fe2 2.022(6) . ?
C46 C47 1.407(10) . ?
C46 Fe2 2.046(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.401(11) . ?
C47 Fe2 2.060(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.412(10) . ?
C48 Fe2 2.063(7) . ?
C48 H48 0.9300 . ?
C49 Fe2 2.031(7) . ?
C49 H49 0.9300 . ?
C50 C54 1.432(8) . ?
C50 C51 1.443(9) . ?
C50 P4 1.798(6) . ?
C50 Fe2 2.004(6) . ?
C51 C52 1.416(9) . ?
C51 Fe2 2.038(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.415(10) . ?
C52 Fe2 2.061(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.418(9) . ?
C53 Fe2 2.066(6) . ?
C53 H53 0.9300 . ?
C54 Fe2 2.049(6) . ?
C54 H54 0.9300 . ?
C55 C60 1.383(8) . ?
C55 C56 1.386(8) . ?
C55 P3 1.807(6) . ?
C56 C57 1.383(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.371(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.376(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.384(9) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.398(9) . ?
C61 C66 1.405(9) . ?
C61 P3 1.824(6) . ?
C62 C63 1.381(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.380(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.367(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.385(9) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.390(9) . ?
C67 C72 1.394(9) . ?
C67 P4 1.809(6) . ?
C68 C69 1.401(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.361(13) . ?
C69 H69 0.9300 . ?
C70 C71 1.362(14) . ?
C70 H70 0.9300 . ?
C71 C72 1.391(11) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.383(9) . ?
C73 C78 1.391(9) . ?
C73 P4 1.815(6) . ?
C74 C75 1.378(11) . ?
C74 H74 0.9300 . ?
C75 C76 1.335(13) . ?
C75 H75 0.9300 . ?
C76 C77 1.366(14) . ?
C76 H76 0.9300 . ?
C77 C78 1.396(11) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 F3 1.252(13) . ?
C79 F1 1.295(12) . ?
C79 F2 1.333(14) . ?
C79 S1 1.775(10) . ?
N2 Pt2 2.083(4) . ?
N1 Pt1 2.127(4) . ?
P1 Pt1 2.2608(14) . ?
P2 Pt1 2.2932(14) . ?
P3 Pt2 2.2592(14) . ?
P4 Pt2 2.2849(14) . ?
Se1 Pt1 2.4728(6) . ?
Se2 Pt2 2.5076(6) . ?
S1 O1 1.381(7) . ?
S1 O2 1.409(8) . ?
S1 O3 1.413(7) . ?
C80 F6 1.28(2) . ?
C80 F5 1.287(18) . ?
C80 F4 1.321(16) . ?
C80 S2 1.825(15) . ?
S2 O6 1.393(14) . ?
S2 O4 1.419(12) . ?
S2 O5 1.449(15) . ?
S2A O6A 1.390(12) . ?
S2A O4A 1.423(9) . ?
S2A O5A 1.453(13) . ?
S2A C80A 1.816(14) . ?
C80A F6A 1.289(19) . ?
C80A F5A 1.294(17) . ?
C80A F4A 1.318(14) . ?
Cl1 C81 1.724(15) . ?
Cl2 C81 1.737(16) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
Cl1A C81A 1.70(2) . ?
Cl2A C81A 1.62(7) . ?
C81A H81C 0.9700 . ?
C81A H81D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.5(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 116.1(6) . . ?
C2 C3 Se2 122.6(4) . . ?
C4 C3 Se2 121.3(4) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 121.4(6) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C10 C6 C7 106.6(6) . . ?
C10 C6 P2 125.7(5) . . ?
C7 C6 P2 127.7(5) . . ?
C10 C6 Fe1 69.7(4) . . ?
C7 C6 Fe1 69.6(4) . . ?
P2 C6 Fe1 124.6(3) . . ?
C8 C7 C6 108.9(7) . . ?
C8 C7 Fe1 70.9(4) . . ?
C6 C7 Fe1 68.4(4) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe1 C7 H7 126.7 . . ?
C9 C8 C7 107.4(7) . . ?
C9 C8 Fe1 69.4(4) . . ?
C7 C8 Fe1 68.8(4) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
Fe1 C8 H8 127.0 . . ?
C8 C9 C10 109.9(7) . . ?
C8 C9 Fe1 70.5(4) . . ?
C10 C9 Fe1 69.0(4) . . ?
C8 C9 H9 125.0 . . ?
C10 C9 H9 125.0 . . ?
Fe1 C9 H9 127.1 . . ?
C9 C10 C6 107.2(7) . . ?
C9 C10 Fe1 70.2(4) . . ?
C6 C10 Fe1 68.8(4) . . ?
C9 C10 H10 126.4 . . ?
C6 C10 H10 126.4 . . ?
Fe1 C10 H10 126.2 . . ?
C15 C11 C12 107.1(6) . . ?
C15 C11 P1 128.1(5) . . ?
C12 C11 P1 124.8(5) . . ?
C15 C11 Fe1 70.6(4) . . ?
C12 C11 Fe1 69.5(4) . . ?
P1 C11 Fe1 126.9(3) . . ?
C13 C12 C11 107.7(7) . . ?
C13 C12 Fe1 70.6(4) . . ?
C11 C12 Fe1 68.7(4) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
Fe1 C12 H12 126.1 . . ?
C14 C13 C12 108.5(7) . . ?
C14 C13 Fe1 70.9(5) . . ?
C12 C13 Fe1 68.9(4) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
Fe1 C13 H13 126.0 . . ?
C13 C14 C15 109.0(7) . . ?
C13 C14 Fe1 69.5(5) . . ?
C15 C14 Fe1 69.1(4) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
Fe1 C14 H14 127.6 . . ?
C14 C15 C11 107.7(7) . . ?
C14 C15 Fe1 70.8(4) . . ?
C11 C15 Fe1 68.3(4) . . ?
C14 C15 H15 126.2 . . ?
C11 C15 H15 126.2 . . ?
Fe1 C15 H15 126.3 . . ?
C17 C16 C21 118.9(6) . . ?
C17 C16 P1 118.6(5) . . ?
C21 C16 P1 122.5(5) . . ?
C18 C17 C16 121.5(7) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.7(7) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 120.5(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.0(7) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.4(7) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C23 C22 C27 118.4(6) . . ?
C23 C22 P1 120.4(5) . . ?
C27 C22 P1 121.2(5) . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.3(7) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.5(6) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C33 C28 C29 119.1(6) . . ?
C33 C28 P2 120.4(5) . . ?
C29 C28 P2 120.5(4) . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.8(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 121.4(7) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 119.6(6) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
C35 C34 C39 119.0(6) . . ?
C35 C34 P2 122.9(5) . . ?
C39 C34 P2 117.9(5) . . ?
C34 C35 C36 119.8(8) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.4(9) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.2(8) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C34 120.9(7) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
N2 C40 C41 121.5(5) . . ?
N2 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 121.6(5) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C43 115.2(5) . . ?
C41 C42 Se1 123.8(4) . . ?
C43 C42 Se1 121.0(4) . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
N2 C44 C43 120.9(5) . . ?
N2 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C49 106.0(6) . . ?
C46 C45 P3 127.4(5) . . ?
C49 C45 P3 126.6(5) . . ?
C46 C45 Fe2 70.1(3) . . ?
C49 C45 Fe2 69.4(3) . . ?
P3 C45 Fe2 127.0(3) . . ?
C47 C46 C45 108.2(6) . . ?
C47 C46 Fe2 70.5(4) . . ?
C45 C46 Fe2 68.2(3) . . ?
C47 C46 H46 125.9 . . ?
C45 C46 H46 125.9 . . ?
Fe2 C46 H46 126.9 . . ?
C48 C47 C46 109.1(6) . . ?
C48 C47 Fe2 70.3(4) . . ?
C46 C47 Fe2 69.5(4) . . ?
C48 C47 H47 125.5 . . ?
C46 C47 H47 125.5 . . ?
Fe2 C47 H47 126.4 . . ?
C47 C48 C49 108.6(6) . . ?
C47 C48 Fe2 70.0(4) . . ?
C49 C48 Fe2 68.6(4) . . ?
C47 C48 H48 125.7 . . ?
C49 C48 H48 125.7 . . ?
Fe2 C48 H48 127.3 . . ?
C48 C49 C45 108.2(6) . . ?
C48 C49 Fe2 71.0(4) . . ?
C45 C49 Fe2 68.7(3) . . ?
C48 C49 H49 125.9 . . ?
C45 C49 H49 125.9 . . ?
Fe2 C49 H49 125.9 . . ?
C54 C50 C51 107.6(5) . . ?
C54 C50 P4 127.9(5) . . ?
C51 C50 P4 124.5(5) . . ?
C54 C50 Fe2 71.0(4) . . ?
C51 C50 Fe2 70.4(3) . . ?
P4 C50 Fe2 124.4(3) . . ?
C52 C51 C50 107.3(6) . . ?
C52 C51 Fe2 70.7(4) . . ?
C50 C51 Fe2 67.8(3) . . ?
C52 C51 H51 126.4 . . ?
C50 C51 H51 126.4 . . ?
Fe2 C51 H51 126.7 . . ?
C53 C52 C51 108.9(6) . . ?
C53 C52 Fe2 70.1(4) . . ?
C51 C52 Fe2 68.9(4) . . ?
C53 C52 H52 125.5 . . ?
C51 C52 H52 125.5 . . ?
Fe2 C52 H52 127.0 . . ?
C52 C53 C54 108.3(6) . . ?
C52 C53 Fe2 69.8(4) . . ?
C54 C53 Fe2 69.2(3) . . ?
C52 C53 H53 125.9 . . ?
C54 C53 H53 125.9 . . ?
Fe2 C53 H53 126.7 . . ?
C53 C54 C50 107.9(6) . . ?
C53 C54 Fe2 70.5(4) . . ?
C50 C54 Fe2 67.6(3) . . ?
C53 C54 H54 126.1 . . ?
C50 C54 H54 126.1 . . ?
Fe2 C54 H54 127.4 . . ?
C60 C55 C56 119.2(5) . . ?
C60 C55 P3 122.4(5) . . ?
C56 C55 P3 118.4(4) . . ?
C57 C56 C55 120.2(6) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C56 120.8(6) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 118.8(6) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C58 C59 C60 121.3(6) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C55 C60 C59 119.6(6) . . ?
C55 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 C66 117.9(6) . . ?
C62 C61 P3 120.4(5) . . ?
C66 C61 P3 121.6(5) . . ?
C63 C62 C61 120.7(6) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 120.0(7) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.8(6) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 119.8(7) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C61 120.8(6) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C68 C67 C72 119.0(6) . . ?
C68 C67 P4 119.4(5) . . ?
C72 C67 P4 121.6(5) . . ?
C67 C68 C69 120.5(7) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 119.5(9) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 120.5(8) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C72 121.4(8) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C71 C72 C67 119.0(8) . . ?
C71 C72 H72 120.5 . . ?
C67 C72 H72 120.5 . . ?
C74 C73 C78 118.4(6) . . ?
C74 C73 P4 121.4(5) . . ?
C78 C73 P4 120.0(5) . . ?
C75 C74 C73 120.2(8) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C76 C75 C74 121.1(9) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C75 C76 C77 120.8(8) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C76 C77 C78 119.5(8) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C73 C78 C77 120.0(8) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
F3 C79 F1 108.5(12) . . ?
F3 C79 F2 105.3(12) . . ?
F1 C79 F2 104.7(10) . . ?
F3 C79 S1 114.4(9) . . ?
F1 C79 S1 111.6(8) . . ?
F2 C79 S1 111.6(9) . . ?
C40 N2 C44 118.7(5) . . ?
C40 N2 Pt2 117.2(4) . . ?
C44 N2 Pt2 123.4(4) . . ?
C1 N1 C5 118.1(5) . . ?
C1 N1 Pt1 117.7(4) . . ?
C5 N1 Pt1 122.3(4) . . ?
C11 P1 C22 100.1(3) . . ?
C11 P1 C16 102.5(3) . . ?
C22 P1 C16 108.2(3) . . ?
C11 P1 Pt1 122.0(2) . . ?
C22 P1 Pt1 109.8(2) . . ?
C16 P1 Pt1 112.92(19) . . ?
C6 P2 C28 105.0(3) . . ?
C6 P2 C34 104.2(3) . . ?
C28 P2 C34 105.3(3) . . ?
C6 P2 Pt1 117.4(2) . . ?
C28 P2 Pt1 118.4(2) . . ?
C34 P2 Pt1 105.09(19) . . ?
C45 P3 C55 101.6(3) . . ?
C45 P3 C61 99.8(3) . . ?
C55 P3 C61 110.0(3) . . ?
C45 P3 Pt2 123.2(2) . . ?
C55 P3 Pt2 110.22(19) . . ?
C61 P3 Pt2 111.1(2) . . ?
C50 P4 C67 106.4(3) . . ?
C50 P4 C73 102.9(3) . . ?
C67 P4 C73 104.7(3) . . ?
C50 P4 Pt2 116.4(2) . . ?
C67 P4 Pt2 113.9(2) . . ?
C73 P4 Pt2 111.3(2) . . ?
C6 Fe1 C11 109.1(2) . . ?
C6 Fe1 C10 41.5(3) . . ?
C11 Fe1 C10 110.5(3) . . ?
C6 Fe1 C12 110.6(3) . . ?
C11 Fe1 C12 41.7(2) . . ?
C10 Fe1 C12 140.0(3) . . ?
C6 Fe1 C7 42.0(3) . . ?
C11 Fe1 C7 138.3(3) . . ?
C10 Fe1 C7 69.4(3) . . ?
C12 Fe1 C7 110.6(3) . . ?
C6 Fe1 C9 68.9(3) . . ?
C11 Fe1 C9 140.3(3) . . ?
C10 Fe1 C9 40.8(3) . . ?
C12 Fe1 C9 178.0(3) . . ?
C7 Fe1 C9 67.6(3) . . ?
C6 Fe1 C15 137.6(3) . . ?
C11 Fe1 C15 41.1(3) . . ?
C10 Fe1 C15 110.6(3) . . ?
C12 Fe1 C15 68.9(3) . . ?
C7 Fe1 C15 179.4(3) . . ?
C9 Fe1 C15 112.8(3) . . ?
C6 Fe1 C13 140.1(3) . . ?
C11 Fe1 C13 69.0(3) . . ?
C10 Fe1 C13 178.3(3) . . ?
C12 Fe1 C13 40.5(3) . . ?
C7 Fe1 C13 112.1(3) . . ?
C9 Fe1 C13 138.7(3) . . ?
C15 Fe1 C13 67.9(3) . . ?
C6 Fe1 C8 69.6(3) . . ?
C11 Fe1 C8 178.5(3) . . ?
C10 Fe1 C8 69.0(3) . . ?
C12 Fe1 C8 137.8(3) . . ?
C7 Fe1 C8 40.3(3) . . ?
C9 Fe1 C8 40.1(3) . . ?
C15 Fe1 C8 140.4(3) . . ?
C13 Fe1 C8 111.6(3) . . ?
C6 Fe1 C14 177.4(3) . . ?
C11 Fe1 C14 68.3(3) . . ?
C10 Fe1 C14 138.7(3) . . ?
C12 Fe1 C14 67.6(4) . . ?
C7 Fe1 C14 140.2(3) . . ?
C9 Fe1 C14 112.9(3) . . ?
C15 Fe1 C14 40.2(3) . . ?
C13 Fe1 C14 39.6(3) . . ?
C8 Fe1 C14 113.1(3) . . ?
C50 Fe2 C45 107.5(2) . . ?
C50 Fe2 C49 110.2(3) . . ?
C45 Fe2 C49 41.9(2) . . ?
C50 Fe2 C51 41.8(2) . . ?
C45 Fe2 C51 109.5(3) . . ?
C49 Fe2 C51 139.8(3) . . ?
C50 Fe2 C46 136.7(3) . . ?
C45 Fe2 C46 41.7(2) . . ?
C49 Fe2 C46 69.1(3) . . ?
C51 Fe2 C46 109.8(3) . . ?
C50 Fe2 C54 41.4(2) . . ?
C45 Fe2 C54 136.6(3) . . ?
C49 Fe2 C54 110.4(3) . . ?
C51 Fe2 C54 69.2(3) . . ?
C46 Fe2 C54 177.9(3) . . ?
C50 Fe2 C47 176.5(3) . . ?
C45 Fe2 C47 69.0(3) . . ?
C49 Fe2 C47 67.9(3) . . ?
C51 Fe2 C47 137.9(3) . . ?
C46 Fe2 C47 40.1(3) . . ?
C54 Fe2 C47 141.8(3) . . ?
C50 Fe2 C52 69.0(3) . . ?
C45 Fe2 C52 139.7(3) . . ?
C49 Fe2 C52 178.3(3) . . ?
C51 Fe2 C52 40.4(3) . . ?
C46 Fe2 C52 112.6(3) . . ?
C54 Fe2 C52 67.9(3) . . ?
C47 Fe2 C52 113.0(3) . . ?
C50 Fe2 C48 140.4(3) . . ?
C45 Fe2 C48 69.1(3) . . ?
C49 Fe2 C48 40.3(3) . . ?
C51 Fe2 C48 177.4(3) . . ?
C46 Fe2 C48 67.6(3) . . ?
C54 Fe2 C48 113.4(3) . . ?
C47 Fe2 C48 39.7(3) . . ?
C52 Fe2 C48 139.5(3) . . ?
C50 Fe2 C53 69.0(3) . . ?
C45 Fe2 C53 176.5(3) . . ?
C49 Fe2 C53 138.3(3) . . ?
C51 Fe2 C53 68.3(3) . . ?
C46 Fe2 C53 141.3(3) . . ?
C54 Fe2 C53 40.3(3) . . ?
C47 Fe2 C53 114.5(3) . . ?
C52 Fe2 C53 40.1(3) . . ?
C48 Fe2 C53 113.2(3) . . ?
C42 Se1 Pt1 105.38(16) . . ?
C3 Se2 Pt2 105.27(16) . . ?
N1 Pt1 P1 164.84(13) . . ?
N1 Pt1 P2 88.58(12) . . ?
P1 Pt1 P2 101.96(5) . . ?
N1 Pt1 Se1 89.03(12) . . ?
P1 Pt1 Se1 83.79(4) . . ?
P2 Pt1 Se1 163.71(4) . . ?
N2 Pt2 P3 169.74(12) . . ?
N2 Pt2 P4 87.96(12) . . ?
P3 Pt2 P4 98.99(5) . . ?
N2 Pt2 Se2 88.86(12) . . ?
P3 Pt2 Se2 85.15(4) . . ?
P4 Pt2 Se2 172.16(4) . . ?
O1 S1 O2 115.1(7) . . ?
O1 S1 O3 115.1(6) . . ?
O2 S1 O3 111.7(6) . . ?
O1 S1 C79 104.5(6) . . ?
O2 S1 C79 105.3(6) . . ?
O3 S1 C79 103.6(5) . . ?
F6 C80 F5 110.0(15) . . ?
F6 C80 F4 105.1(15) . . ?
F5 C80 F4 109.8(17) . . ?
F6 C80 S2 108.9(15) . . ?
F5 C80 S2 111.5(14) . . ?
F4 C80 S2 111.3(12) . . ?
O6 S2 O4 115.7(12) . . ?
O6 S2 O5 117.4(13) . . ?
O4 S2 O5 114.7(12) . . ?
O6 S2 C80 101.9(10) . . ?
O4 S2 C80 104.4(10) . . ?
O5 S2 C80 99.0(12) . . ?
O6A S2A O4A 115.3(9) . . ?
O6A S2A O5A 117.1(11) . . ?
O4A S2A O5A 113.9(9) . . ?
O6A S2A C80A 103.3(12) . . ?
O4A S2A C80A 104.6(8) . . ?
O5A S2A C80A 99.6(9) . . ?
F6A C80A F5A 108.8(15) . . ?
F6A C80A F4A 105.9(14) . . ?
F5A C80A F4A 110.5(15) . . ?
F6A C80A S2A 110.8(14) . . ?
F5A C80A S2A 110.3(12) . . ?
F4A C80A S2A 110.5(12) . . ?
Cl1 C81 Cl2 112.8(10) . . ?
Cl1 C81 H81A 109.0 . . ?
Cl2 C81 H81A 109.0 . . ?
Cl1 C81 H81B 109.0 . . ?
Cl2 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
Cl2A C81A Cl1A 115(4) . . ?
Cl2A C81A H81C 108.6 . . ?
Cl1A C81A H81C 108.6 . . ?
Cl2A C81A H81D 108.6 . . ?
Cl1A C81A H81D 108.6 . . ?
H81C C81A H81D 107.6 . . ?

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
N1 C1 C2 C3 0.9(9) . . . . ?
C1 C2 C3 C4 6.1(8) . . . . ?
C1 C2 C3 Se2 -173.9(4) . . . . ?
C2 C3 C4 C5 -7.9(9) . . . . ?
Se2 C3 C4 C5 172.1(5) . . . . ?
C3 C4 C5 N1 2.8(9) . . . . ?
C10 C6 C7 C8 0.7(7) . . . . ?
P2 C6 C7 C8 -178.1(5) . . . . ?
Fe1 C6 C7 C8 -59.5(5) . . . . ?
C10 C6 C7 Fe1 60.2(4) . . . . ?
P2 C6 C7 Fe1 -118.5(5) . . . . ?
C6 C7 C8 C9 -0.9(8) . . . . ?
Fe1 C7 C8 C9 -58.9(5) . . . . ?
C6 C7 C8 Fe1 58.0(4) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
Fe1 C8 C9 C10 -57.8(5) . . . . ?
C7 C8 C9 Fe1 58.5(5) . . . . ?
C8 C9 C10 C6 -0.4(8) . . . . ?
Fe1 C9 C10 C6 -59.0(4) . . . . ?
C8 C9 C10 Fe1 58.7(5) . . . . ?
C7 C6 C10 C9 -0.2(7) . . . . ?
P2 C6 C10 C9 178.6(5) . . . . ?
Fe1 C6 C10 C9 60.0(4) . . . . ?
C7 C6 C10 Fe1 -60.1(4) . . . . ?
P2 C6 C10 Fe1 118.6(5) . . . . ?
C15 C11 C12 C13 -0.8(7) . . . . ?
P1 C11 C12 C13 -178.4(5) . . . . ?
Fe1 C11 C12 C13 60.1(5) . . . . ?
C15 C11 C12 Fe1 -61.0(4) . . . . ?
P1 C11 C12 Fe1 121.4(5) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
Fe1 C12 C13 C14 60.1(5) . . . . ?
C11 C12 C13 Fe1 -58.9(4) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
Fe1 C13 C14 C15 57.8(5) . . . . ?
C12 C13 C14 Fe1 -58.8(5) . . . . ?
C13 C14 C15 C11 0.5(8) . . . . ?
Fe1 C14 C15 C11 58.5(4) . . . . ?
C13 C14 C15 Fe1 -58.0(5) . . . . ?
C12 C11 C15 C14 0.2(7) . . . . ?
P1 C11 C15 C14 177.7(5) . . . . ?
Fe1 C11 C15 C14 -60.1(5) . . . . ?
C12 C11 C15 Fe1 60.3(4) . . . . ?
P1 C11 C15 Fe1 -122.2(5) . . . . ?
C21 C16 C17 C18 2.4(11) . . . . ?
P1 C16 C17 C18 -178.5(6) . . . . ?
C16 C17 C18 C19 -1.9(12) . . . . ?
C17 C18 C19 C20 0.6(13) . . . . ?
C18 C19 C20 C21 0.1(14) . . . . ?
C19 C20 C21 C16 0.4(13) . . . . ?
C17 C16 C21 C20 -1.6(10) . . . . ?
P1 C16 C21 C20 179.3(6) . . . . ?
C27 C22 C23 C24 -2.2(9) . . . . ?
P1 C22 C23 C24 179.2(5) . . . . ?
C22 C23 C24 C25 1.5(11) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C22 0.2(9) . . . . ?
C23 C22 C27 C26 1.4(9) . . . . ?
P1 C22 C27 C26 -180.0(5) . . . . ?
C33 C28 C29 C30 0.7(10) . . . . ?
P2 C28 C29 C30 179.8(6) . . . . ?
C28 C29 C30 C31 -0.8(11) . . . . ?
C29 C30 C31 C32 0.2(13) . . . . ?
C30 C31 C32 C33 0.5(13) . . . . ?
C31 C32 C33 C28 -0.5(12) . . . . ?
C29 C28 C33 C32 0.0(10) . . . . ?
P2 C28 C33 C32 -179.1(6) . . . . ?
C39 C34 C35 C36 -0.7(11) . . . . ?
P2 C34 C35 C36 173.9(7) . . . . ?
C34 C35 C36 C37 2.0(15) . . . . ?
C35 C36 C37 C38 -1.9(16) . . . . ?
C36 C37 C38 C39 0.6(14) . . . . ?
C37 C38 C39 C34 0.7(11) . . . . ?
C35 C34 C39 C38 -0.6(10) . . . . ?
P2 C34 C39 C38 -175.5(5) . . . . ?
N2 C40 C41 C42 -1.0(8) . . . . ?
C40 C41 C42 C43 8.1(8) . . . . ?
C40 C41 C42 Se1 -171.1(4) . . . . ?
C41 C42 C43 C44 -7.8(8) . . . . ?
Se1 C42 C43 C44 171.4(5) . . . . ?
C42 C43 C44 N2 0.5(9) . . . . ?
C49 C45 C46 C47 1.1(7) . . . . ?
P3 C45 C46 C47 178.8(5) . . . . ?
Fe2 C45 C46 C47 -59.3(5) . . . . ?
C49 C45 C46 Fe2 60.5(4) . . . . ?
P3 C45 C46 Fe2 -121.9(5) . . . . ?
C45 C46 C47 C48 -1.3(8) . . . . ?
Fe2 C46 C47 C48 -59.3(5) . . . . ?
C45 C46 C47 Fe2 58.0(4) . . . . ?
C46 C47 C48 C49 0.9(8) . . . . ?
Fe2 C47 C48 C49 -57.8(5) . . . . ?
C46 C47 C48 Fe2 58.8(5) . . . . ?
C47 C48 C49 C45 -0.2(8) . . . . ?
Fe2 C48 C49 C45 -58.9(4) . . . . ?
C47 C48 C49 Fe2 58.7(5) . . . . ?
C46 C45 C49 C48 -0.6(7) . . . . ?
P3 C45 C49 C48 -178.2(5) . . . . ?
Fe2 C45 C49 C48 60.3(5) . . . . ?
C46 C45 C49 Fe2 -60.9(4) . . . . ?
P3 C45 C49 Fe2 121.4(5) . . . . ?
C54 C50 C51 C52 -1.7(7) . . . . ?
P4 C50 C51 C52 178.8(5) . . . . ?
Fe2 C50 C51 C52 59.9(4) . . . . ?
C54 C50 C51 Fe2 -61.6(4) . . . . ?
P4 C50 C51 Fe2 118.9(5) . . . . ?
C50 C51 C52 C53 0.7(7) . . . . ?
Fe2 C51 C52 C53 58.8(5) . . . . ?
C50 C51 C52 Fe2 -58.1(4) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
Fe2 C52 C53 C54 58.7(5) . . . . ?
C51 C52 C53 Fe2 -58.1(5) . . . . ?
C52 C53 C54 C50 -1.6(8) . . . . ?
Fe2 C53 C54 C50 57.4(4) . . . . ?
C52 C53 C54 Fe2 -59.0(5) . . . . ?
C51 C50 C54 C53 2.0(7) . . . . ?
P4 C50 C54 C53 -178.4(5) . . . . ?
Fe2 C50 C54 C53 -59.2(5) . . . . ?
C51 C50 C54 Fe2 61.2(4) . . . . ?
P4 C50 C54 Fe2 -119.3(5) . . . . ?
C60 C55 C56 C57 1.8(9) . . . . ?
P3 C55 C56 C57 -175.9(5) . . . . ?
C55 C56 C57 C58 -1.4(10) . . . . ?
C56 C57 C58 C59 -0.4(11) . . . . ?
C57 C58 C59 C60 1.8(12) . . . . ?
C56 C55 C60 C59 -0.4(9) . . . . ?
P3 C55 C60 C59 177.2(5) . . . . ?
C58 C59 C60 C55 -1.5(11) . . . . ?
C66 C61 C62 C63 1.4(9) . . . . ?
P3 C61 C62 C63 -174.4(5) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C62 C63 C64 C65 0.3(11) . . . . ?
C63 C64 C65 C66 -0.2(11) . . . . ?
C64 C65 C66 C61 0.7(10) . . . . ?
C62 C61 C66 C65 -1.2(9) . . . . ?
P3 C61 C66 C65 174.4(5) . . . . ?
C72 C67 C68 C69 2.7(10) . . . . ?
P4 C67 C68 C69 -177.4(6) . . . . ?
C67 C68 C69 C70 -0.9(12) . . . . ?
C68 C69 C70 C71 -2.1(14) . . . . ?
C69 C70 C71 C72 3.2(15) . . . . ?
C70 C71 C72 C67 -1.4(12) . . . . ?
C68 C67 C72 C71 -1.6(10) . . . . ?
P4 C67 C72 C71 178.6(6) . . . . ?
C78 C73 C74 C75 -0.1(10) . . . . ?
P4 C73 C74 C75 174.7(6) . . . . ?
C73 C74 C75 C76 0.8(12) . . . . ?
C74 C75 C76 C77 -0.2(14) . . . . ?
C75 C76 C77 C78 -1.1(14) . . . . ?
C74 C73 C78 C77 -1.2(10) . . . . ?
P4 C73 C78 C77 -176.0(6) . . . . ?
C76 C77 C78 C73 1.8(12) . . . . ?
C41 C40 N2 C44 -6.8(8) . . . . ?
C41 C40 N2 Pt2 164.3(4) . . . . ?
C43 C44 N2 C40 7.0(8) . . . . ?
C43 C44 N2 Pt2 -163.5(4) . . . . ?
C2 C1 N1 C5 -6.3(8) . . . . ?
C2 C1 N1 Pt1 158.5(4) . . . . ?
C4 C5 N1 C1 4.4(8) . . . . ?
C4 C5 N1 Pt1 -159.7(5) . . . . ?
C15 C11 P1 C22 -121.0(6) . . . . ?
C12 C11 P1 C22 56.0(6) . . . . ?
Fe1 C11 P1 C22 145.4(4) . . . . ?
C15 C11 P1 C16 -9.7(6) . . . . ?
C12 C11 P1 C16 167.4(5) . . . . ?
Fe1 C11 P1 C16 -103.2(4) . . . . ?
C15 C11 P1 Pt1 117.9(5) . . . . ?
C12 C11 P1 Pt1 -65.1(6) . . . . ?
Fe1 C11 P1 Pt1 24.3(5) . . . . ?
C23 C22 P1 C11 47.8(5) . . . . ?
C27 C22 P1 C11 -130.9(5) . . . . ?
C23 C22 P1 C16 -59.1(5) . . . . ?
C27 C22 P1 C16 122.3(5) . . . . ?
C23 C22 P1 Pt1 177.3(4) . . . . ?
C27 C22 P1 Pt1 -1.4(5) . . . . ?
C17 C16 P1 C11 78.2(5) . . . . ?
C21 C16 P1 C11 -102.8(6) . . . . ?
C17 C16 P1 C22 -176.6(5) . . . . ?
C21 C16 P1 C22 2.5(6) . . . . ?
C17 C16 P1 Pt1 -54.9(5) . . . . ?
C21 C16 P1 Pt1 124.1(5) . . . . ?
C10 C6 P2 C28 -173.2(5) . . . . ?
C7 C6 P2 C28 5.3(6) . . . . ?
Fe1 C6 P2 C28 -84.6(4) . . . . ?
C10 C6 P2 C34 76.3(6) . . . . ?
C7 C6 P2 C34 -105.2(6) . . . . ?
Fe1 C6 P2 C34 164.9(4) . . . . ?
C10 C6 P2 Pt1 -39.4(6) . . . . ?
C7 C6 P2 Pt1 139.1(5) . . . . ?
Fe1 C6 P2 Pt1 49.3(4) . . . . ?
C33 C28 P2 C6 -61.9(6) . . . . ?
C29 C28 P2 C6 119.0(5) . . . . ?
C33 C28 P2 C34 47.7(6) . . . . ?
C29 C28 P2 C34 -131.4(5) . . . . ?
C33 C28 P2 Pt1 164.8(5) . . . . ?
C29 C28 P2 Pt1 -14.3(6) . . . . ?
C35 C34 P2 C6 127.5(6) . . . . ?
C39 C34 P2 C6 -57.9(5) . . . . ?
C35 C34 P2 C28 17.2(7) . . . . ?
C39 C34 P2 C28 -168.1(5) . . . . ?
C35 C34 P2 Pt1 -108.5(6) . . . . ?
C39 C34 P2 Pt1 66.1(5) . . . . ?
C46 C45 P3 C55 -11.5(6) . . . . ?
C49 C45 P3 C55 165.7(5) . . . . ?
Fe2 C45 P3 C55 -103.7(4) . . . . ?
C46 C45 P3 C61 -124.4(6) . . . . ?
C49 C45 P3 C61 52.7(6) . . . . ?
Fe2 C45 P3 C61 143.4(4) . . . . ?
C46 C45 P3 Pt2 112.3(5) . . . . ?
C49 C45 P3 Pt2 -70.5(6) . . . . ?
Fe2 C45 P3 Pt2 20.1(5) . . . . ?
C60 C55 P3 C45 -88.7(5) . . . . ?
C56 C55 P3 C45 88.9(5) . . . . ?
C60 C55 P3 C61 16.4(6) . . . . ?
C56 C55 P3 C61 -166.0(5) . . . . ?
C60 C55 P3 Pt2 139.2(5) . . . . ?
C56 C55 P3 Pt2 -43.2(5) . . . . ?
C62 C61 P3 C45 31.0(6) . . . . ?
C66 C61 P3 C45 -144.6(5) . . . . ?
C62 C61 P3 C55 -75.3(5) . . . . ?
C66 C61 P3 C55 109.2(5) . . . . ?
C62 C61 P3 Pt2 162.4(4) . . . . ?
C66 C61 P3 Pt2 -13.1(5) . . . . ?
C54 C50 P4 C67 18.2(6) . . . . ?
C51 C50 P4 C67 -162.4(5) . . . . ?
Fe2 C50 P4 C67 -73.7(4) . . . . ?
C54 C50 P4 C73 -91.7(6) . . . . ?
C51 C50 P4 C73 87.8(5) . . . . ?
Fe2 C50 P4 C73 176.4(4) . . . . ?
C54 C50 P4 Pt2 146.3(5) . . . . ?
C51 C50 P4 Pt2 -34.2(6) . . . . ?
Fe2 C50 P4 Pt2 54.4(4) . . . . ?
C68 C67 P4 C50 118.5(5) . . . . ?
C72 C67 P4 C50 -61.6(6) . . . . ?
C68 C67 P4 C73 -132.9(5) . . . . ?
C72 C67 P4 C73 46.9(6) . . . . ?
C68 C67 P4 Pt2 -11.1(6) . . . . ?
C72 C67 P4 Pt2 168.7(5) . . . . ?
C74 C73 P4 C50 141.7(5) . . . . ?
C78 C73 P4 C50 -43.6(6) . . . . ?
C74 C73 P4 C67 30.6(6) . . . . ?
C78 C73 P4 C67 -154.7(5) . . . . ?
C74 C73 P4 Pt2 -92.9(5) . . . . ?
C78 C73 P4 Pt2 81.8(5) . . . . ?
C41 C42 Se1 Pt1 55.6(5) . . . . ?
C43 C42 Se1 Pt1 -123.5(4) . . . . ?
F3 C79 S1 O1 60.9(13) . . . . ?
F1 C79 S1 O1 -62.8(11) . . . . ?
F2 C79 S1 O1 -179.6(9) . . . . ?
F3 C79 S1 O2 -177.4(12) . . . . ?
F1 C79 S1 O2 58.8(12) . . . . ?
F2 C79 S1 O2 -57.9(10) . . . . ?
F3 C79 S1 O3 -60.0(13) . . . . ?
F1 C79 S1 O3 176.3(10) . . . . ?
F2 C79 S1 O3 59.5(10) . . . . ?
F6 C80 S2 O6 -60.4(19) . . . . ?
F5 C80 S2 O6 178.1(19) . . . . ?
F4 C80 S2 O6 55.1(19) . . . . ?
F6 C80 S2 O4 60.4(19) . . . . ?
F5 C80 S2 O4 -61(2) . . . . ?
F4 C80 S2 O4 175.9(17) . . . . ?
F6 C80 S2 O5 179.0(17) . . . . ?
F5 C80 S2 O5 57.4(19) . . . . ?
F4 C80 S2 O5 -65.5(18) . . . . ?
O6A S2A C80A F6A -63.4(15) . . . . ?
O4A S2A C80A F6A 57.6(15) . . . . ?
O5A S2A C80A F6A 175.6(13) . . . . ?
O6A S2A C80A F5A 176.1(16) . . . . ?
O4A S2A C80A F5A -62.8(17) . . . . ?
O5A S2A C80A F5A 55.1(16) . . . . ?
O6A S2A C80A F4A 53.7(17) . . . . ?
O4A S2A C80A F4A 174.7(15) . . . . ?
O5A S2A C80A F4A -67.3(16) . . . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.120

