# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_20636_kea-298_auto
_database_code_depnum_ccdc_archive 'CCDC 2218816'
loop_
_audit_author_name
_audit_author_address
'Eugene Katlenok'
;SPbSU
Russia
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 N6 Pt2 S4, 3(C4 N4 Te), C4 H8 O'
_chemical_formula_sum            'C50 H34 N18 O Pt2 S4 Te3'
_chemical_formula_weight         1804.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H16 N8 Pt2 S6 Te '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.88596(10)
_cell_length_b                   26.2733(3)
_cell_length_c                   20.9857(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.3721(10)
_cell_angle_gamma                90
_cell_volume                     5392.67(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.8700
_cell_measurement_theta_min      2.7110
_shelx_estimated_absorpt_T_max   0.379
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    24.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38723
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  -2.00   0.50    0.58    --  -47.35 109.00-137.00  138
  2  ω     13.00  86.00   0.50    0.58    --   47.35-109.00 126.00  146
  3  ω   -139.00-113.00   0.50    2.31    -- -106.00-109.00 126.00   52
  4  ω   -106.00 -41.00   0.50    2.31    -- -106.00 109.00-137.00  130
  5  ω    110.00 162.00   0.50    2.31    --  113.25 109.00-137.00  104
  6  ω     65.00  99.00   0.50    2.31    --  113.25-109.00 126.00   68
  7  ω   -113.00 -73.00   0.50    0.58    --  -47.35-125.00-180.00   80
  8  ω     74.00 114.00   0.50    0.58    --   47.35 125.00-180.00   80
  9  ω    -27.00  16.00   0.50    0.58    --   47.35 -19.00   0.00   86
 10  ω     93.00 118.00   0.50    0.58    --   47.35 125.00   0.00   50
 11  ω    -27.00  -2.00   0.50    0.58    --   47.35 -19.00 -60.00   50
 12  ω     76.00 117.00   0.50    0.58    --   47.35 125.00 150.00   82
 13  ω   -167.00-141.00   0.50    2.31    -- -106.00-125.00  30.00   52
 14  ω   -128.00 -95.00   0.50    2.31    -- -106.00 -15.00 150.00   66
 15  ω    -87.00 -33.00   0.50    2.31    -- -106.00  77.00-120.00  108
 16  ω    -81.00 -55.00   0.50    2.31    -- -106.00 125.00 120.00   52
 17  ω   -111.00 -85.00   0.50    2.31    -- -106.00 125.00 120.00   52
 18  ω    -71.00 -44.00   0.50    2.31    -- -106.00  61.00  60.00   54
 19  ω   -105.00 -79.00   0.50    2.31    -- -106.00-125.00  30.00   52
 20  ω   -132.00-106.00   0.50    2.31    -- -106.00-125.00  30.00   52
 21  ω    -71.00 -42.00   0.50    2.31    -- -106.00  61.00  90.00   58
 22  ω     45.00  70.00   0.50    2.31    --  113.25 -61.00  90.00   50
 23  ω    103.00 178.00   0.50    2.31    --  113.25  30.00-150.00  150
 24  ω     46.00  71.00   0.50    2.31    --  113.25 -61.00 -30.00   50
 25  ω    102.00 175.00   0.50    2.31    --  113.25  15.00  30.00  146
 26  ω     42.00  92.00   0.50    2.31    --  113.25 -94.00-180.00  100
 27  ω     44.00  70.00   0.50    2.31    --  113.25 -61.00  30.00   52
 28  ω     44.00  70.00   0.50    2.31    --  113.25 -61.00 120.00   52
 29  ω    103.00 156.00   0.50    2.31    --  113.25  30.00  60.00  106
 30  ω     42.00  54.50   0.50    2.31    --  113.25 -94.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0382490000
_diffrn_orient_matrix_UB_12      0.0568703000
_diffrn_orient_matrix_UB_13      -0.0035965000
_diffrn_orient_matrix_UB_21      -0.0697814000
_diffrn_orient_matrix_UB_22      -0.0058022000
_diffrn_orient_matrix_UB_23      0.0606399000
_diffrn_orient_matrix_UB_31      0.1359127000
_diffrn_orient_matrix_UB_32      0.0130269000
_diffrn_orient_matrix_UB_33      0.0426331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9145
_reflns_number_total             10127
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         10127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.015
_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)+(0.0328P)²+12.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00Q(0.024) H00V(0.031) H016(0.032) H017(0.024) H01A(0.027)
 H01B(0.032) H01C(0.03) H01D(0.031) H01F(0.028) H01G(0.028) H01L(0.029)
 H01N(0.04) H01P(0.027) H01Q(0.035) H01S(0.038) H01E(0.043) H01H(0.043)
 H01I(0.043) H01V(0.038) H01W(0.032) H01X(0.033) H01Z(0.033) H02A(0.048)
 H02B(0.048) H02C(0.048) H022(0.035) H02D(0.061) H02E(0.061) H02F(0.064)
 H02G(0.064) H02H(0.087) H02I(0.087) H02J(0.099) H02K(0.099)
 Fixed X: H00Q(0.726047) H00V(0.714013) H016(1.138707) H017(1.096717)
 H01A(0.628632) H01B(1.089046) H01C(1.170205) H01D(0.621303) H01F(0.936166)
 H01G(0.607105) H01L(1.160372) H01N(0.530473) H01P(0.544742) H01Q(0.663974)
 H01S(0.559378) H01E(0.847655) H01H(0.833535) H01I(0.960395) H01V(0.545163)
 H01W(0.988344) H01X(1.195244) H01Z(0.918332) H02A(0.87518) H02B(0.741756)
 H02C(0.826004) H022(0.941831) H02D(0.939529) H02E(0.891445) H02F(1.209325)
 H02G(1.197237) H02H(1.028356) H02I(1.030229) H02J(0.855424) H02K(0.834115)
 Fixed Y: H00Q(0.487378) H00V(0.574768) H016(0.5799) H017(0.401362)
 H01A(0.554091) H01B(0.268206) H01C(0.437889) H01D(0.195579) H01F(0.389936)
 H01G(0.29855) H01L(0.299538) H01N(0.306819) H01P(0.278172) H01Q(0.609229)
 H01S(0.259366) H01E(0.204553) H01H(0.164919) H01I(0.203345) H01V(0.395281)
 H01W(0.560683) H01X(0.525329) H01Z(0.454635) H02A(0.27667) H02B(0.29303)
 H02C(0.334765) H022(0.539885) H02D(0.186878) H02E(0.128296) H02F(0.133456)
 H02G(0.190042) H02H(0.205217) H02I(0.146896) H02J(0.127197) H02K(0.187377)
 Fixed Z: H00Q(0.355987) H00V(0.339521) H016(0.449664) H017(0.425094)
 H01A(0.146835) H01B(0.458311) H01C(0.526069) H01D(0.251171) H01F(0.107676)
 H01G(0.144467) H01L(0.356125) H01N(-0.051381) H01P(0.29054) H01Q(0.235516)
 H01S(0.043951) H01E(0.146357) H01H(0.202919) H01I(0.209336) H01V(-0.047178)
 H01W(0.172619) H01X(0.537769) H01Z(0.031212) H02A(0.512693) H02B(0.46444)
 H02C(0.509507) H022(0.062555) H02D(0.475031) H02E(0.47211) H02F(0.390218)
 H02G(0.418104) H02H(0.338137) H02I(0.314815) H02J(0.36437) H02K(0.373185)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2 Pt 0.98760(2) 0.38743(2) 0.26276(2) 0.01675(5) Uani 1 1 d . . . . .
Pt1 Pt 0.68825(2) 0.38958(2) 0.26184(2) 0.01636(5) Uani 1 1 d . . . . .
Te2D Te 0.43886(3) 0.47846(2) 0.40997(2) 0.01747(7) Uani 1 1 d . . . . .
Te1D Te 0.34579(3) 0.39488(2) 0.25765(2) 0.01833(7) Uani 1 1 d . . . . .
Te3D Te 1.22739(3) 0.35092(2) 0.08105(2) 0.02186(7) Uani 1 1 d . . . . .
S3 S 0.73785(11) 0.38263(4) 0.37187(5) 0.0205(2) Uani 1 1 d . . . . .
S2 S 1.04980(11) 0.55320(4) 0.31101(5) 0.0242(2) Uani 1 1 d . . . . .
S4 S 0.94978(11) 0.31552(4) 0.20087(5) 0.0222(2) Uani 1 1 d . . . . .
S1 S 0.59708(11) 0.46404(4) 0.06742(5) 0.0236(2) Uani 1 1 d . . . . .
N2D N 0.3537(4) 0.46801(13) 0.28494(17) 0.0180(7) Uani 1 1 d . . . . .
N1 N 0.6350(4) 0.40212(14) 0.16350(17) 0.0191(7) Uani 1 1 d . . . . .
N6D N 0.4938(4) 0.44825(15) 0.49898(17) 0.0210(7) Uani 1 1 d . . . . .
N2 N 1.0333(4) 0.45501(14) 0.31191(17) 0.0192(7) Uani 1 1 d . . . . .
N5D N 0.4089(4) 0.40540(14) 0.38510(17) 0.0189(7) Uani 1 1 d . . . . .
N4 N 0.7842(4) 0.23668(14) 0.22385(18) 0.0230(8) Uani 1 1 d . . . . .
O1S O 1.0871(4) 0.13796(15) 0.45904(18) 0.0419(10) Uani 1 1 d . . . . .
N3 N 0.7122(4) 0.31038(13) 0.25582(17) 0.0197(7) Uani 1 1 d . . . . .
N1D N 0.3116(4) 0.42348(15) 0.16861(17) 0.0202(7) Uani 1 1 d . . . . .
N9D N 1.2883(4) 0.31972(14) 0.16803(18) 0.0222(8) Uani 1 1 d . . . . .
N5 N 0.9816(4) 0.34297(14) 0.34528(17) 0.0197(7) Uani 1 1 d . . . . .
N6 N 0.9176(4) 0.31375(14) 0.43411(18) 0.0242(8) Uani 1 1 d . . . . .
C1 C 0.6791(4) 0.46617(17) 0.2616(2) 0.0197(9) Uani 1 1 d . . . . .
N10D N 1.1740(5) 0.27928(15) 0.0548(2) 0.0300(9) Uani 1 1 d . . . . .
C6 C 0.6512(4) 0.48788(16) 0.1995(2) 0.0194(9) Uani 1 1 d . . . . .
N3D N 0.3311(4) 0.59550(16) 0.2434(2) 0.0309(9) Uani 1 1 d . . . . .
C2 C 0.7043(4) 0.50025(17) 0.3134(2) 0.0200(9) Uani 1 1 d . . . . .
H00Q H 0.726047 0.487378 0.355987 0.024 Uiso 1 1 calc R U . . .
C2D C 0.3350(4) 0.49753(17) 0.2335(2) 0.0184(8) Uani 1 1 d . . . . .
C14 C 0.9774(4) 0.43497(18) 0.1874(2) 0.0214(9) Uani 1 1 d . . . . .
C19 C 0.9909(4) 0.48630(18) 0.2047(2) 0.0214(9) Uani 1 1 d . . . . .
C5D C 0.4383(4) 0.37516(18) 0.4350(2) 0.0211(9) Uani 1 1 d . . . . .
C3 C 0.6980(5) 0.55259(18) 0.3035(2) 0.0259(10) Uani 1 1 d . . . . .
H00V H 0.714013 0.574768 0.339521 0.031 Uiso 1 1 calc R U . . .
N4D N 0.2807(4) 0.52972(17) 0.0688(2) 0.0310(9) Uani 1 1 d . . . . .
C26 C 1.0727(4) 0.46944(17) 0.3762(2) 0.0208(9) Uani 1 1 d . . . . .
C6D C 0.4852(5) 0.39931(18) 0.4966(2) 0.0219(9) Uani 1 1 d . . . . .
C13 C 0.6081(4) 0.37117(18) 0.1089(2) 0.0209(9) Uani 1 1 d . . . . .
C1D C 0.3119(4) 0.47330(17) 0.1715(2) 0.0189(9) Uani 1 1 d . . . . .
N8D N 0.4181(5) 0.27807(16) 0.4201(2) 0.0400(12) Uani 1 1 d . . . . .
C7 C 0.6289(4) 0.45080(17) 0.1484(2) 0.0193(8) Uani 1 1 d . . . . .
N12D N 1.3003(6) 0.21451(19) 0.2684(2) 0.0429(12) Uani 1 1 d . . . . .
C9D C 1.2613(5) 0.27099(18) 0.1659(2) 0.0245(9) Uani 1 1 d . . . . .
C21 C 1.0859(5) 0.52237(18) 0.3843(2) 0.0234(9) Uani 1 1 d . . . . .
C22 C 1.1307(5) 0.54405(18) 0.4445(2) 0.0270(10) Uani 1 1 d . . . . .
H016 H 1.138707 0.579900 0.449664 0.032 Uiso 1 1 calc R U . . .
C25 C 1.1049(4) 0.43725(17) 0.4296(2) 0.0202(9) Uani 1 1 d . . . . .
H017 H 1.096717 0.401362 0.425094 0.024 Uiso 1 1 calc R U . . .
C34 C 0.8101(5) 0.28756(16) 0.2290(2) 0.0203(9) Uani 1 1 d . . . . .
C4D C 0.2937(5) 0.50381(18) 0.1136(2) 0.0220(9) Uani 1 1 d . . . . .
C5 C 0.6467(5) 0.54082(17) 0.1893(2) 0.0228(9) Uani 1 1 d . . . . .
H01A H 0.628632 0.554091 0.146835 0.027 Uiso 1 1 calc R U . . .
C28 C 1.0403(5) 0.29147(18) 0.4288(2) 0.0266(10) Uani 1 1 d . . . . .
H01B H 1.089046 0.268206 0.458311 0.032 Uiso 1 1 calc R U . . .
C24 C 1.1491(5) 0.45918(19) 0.4894(2) 0.0250(10) Uani 1 1 d . . . . .
H01C H 1.170205 0.437889 0.526069 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6653(5) 0.22754(18) 0.2489(2) 0.0255(10) Uani 1 1 d . . . . .
H01D H 0.621303 0.195579 0.251171 0.031 Uiso 1 1 calc R U . . .
C3D C 0.3342(5) 0.55213(18) 0.2395(2) 0.0224(9) Uani 1 1 d . . . . .
C15 C 0.9482(5) 0.42429(19) 0.1215(2) 0.0234(9) Uani 1 1 d . . . . .
H01F H 0.936166 0.389936 0.107676 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5959(5) 0.31834(17) 0.1062(2) 0.0235(9) Uani 1 1 d . . . . .
H01G H 0.607105 0.298550 0.144467 0.028 Uiso 1 1 calc R U . . .
C20 C 1.0209(4) 0.49514(17) 0.2730(2) 0.0216(9) Uani 1 1 d . . . . .
C8 C 0.5874(5) 0.39961(18) 0.0512(2) 0.0236(9) Uani 1 1 d . . . . .
N7D N 0.5544(7) 0.3429(2) 0.5970(2) 0.0517(15) Uani 1 1 d . . . . .
C12D C 1.2838(5) 0.24035(19) 0.2234(2) 0.0306(11) Uani 1 1 d . . . . .
C29 C 1.0798(5) 0.30901(17) 0.3729(2) 0.0241(9) Uani 1 1 d . . . . .
H01L H 1.160372 0.299538 0.356125 0.029 Uiso 1 1 calc R U . . .
C7D C 0.5220(6) 0.36816(19) 0.5537(2) 0.0315(11) Uani 1 1 d . . . . .
C10 C 0.5491(6) 0.3237(2) -0.0110(2) 0.0333(11) Uani 1 1 d . . . . .
H01N H 0.530473 0.306819 -0.051381 0.040 Uiso 1 1 calc R U . . .
N11D N 1.1347(7) 0.15373(18) 0.0937(3) 0.0555(16) Uani 1 1 d . . . . .
C33 C 0.6229(5) 0.27299(17) 0.2698(2) 0.0222(9) Uani 1 1 d . . . . .
H01P H 0.544742 0.278172 0.290540 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6687(5) 0.57340(19) 0.2415(3) 0.0294(11) Uani 1 1 d . . . . .
H01Q H 0.663974 0.609229 0.235516 0.035 Uiso 1 1 calc R U . . .
C10D C 1.2019(5) 0.24962(18) 0.1047(2) 0.0281(10) Uani 1 1 d . . . . .
C11 C 0.5671(5) 0.2954(2) 0.0463(2) 0.0317(11) Uani 1 1 d . . . . .
H01S H 0.559378 0.259366 0.043951 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8629(5) 0.19930(17) 0.1931(2) 0.0285(10) Uani 1 1 d . . . . .
H01E H 0.847655 0.204553 0.146357 0.043 Uiso 1 1 calc R U . . .
H01H H 0.833535 0.164919 0.202919 0.043 Uiso 1 1 calc R U . . .
H01I H 0.960395 0.203345 0.209336 0.043 Uiso 1 1 calc R U . . .
C8D C 0.4271(5) 0.32107(19) 0.4270(2) 0.0271(10) Uani 1 1 d . . . . .
C9 C 0.5583(5) 0.3758(2) -0.0087(2) 0.0314(11) Uani 1 1 d . . . . .
H01V H 0.545163 0.395281 -0.047178 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9783(5) 0.52619(18) 0.1592(2) 0.0263(10) Uani 1 1 d . . . . .
H01W H 0.988344 0.560683 0.172619 0.032 Uiso 1 1 calc R U . . .
C23 C 1.1630(5) 0.5115(2) 0.4965(2) 0.0277(10) Uani 1 1 d . . . . .
H01X H 1.195244 0.525329 0.537769 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8837(5) 0.34524(16) 0.38253(19) 0.0193(8) Uani 1 1 d . . . . .
C16 C 0.9364(5) 0.4630(2) 0.0757(2) 0.0277(10) Uani 1 1 d . . . . .
H01Z H 0.918332 0.454635 0.031212 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8332(6) 0.3037(2) 0.4843(2) 0.0318(11) Uani 1 1 d . . . . .
H02A H 0.875180 0.276670 0.512693 0.048 Uiso 1 1 calc R U . . .
H02B H 0.741756 0.293030 0.464440 0.048 Uiso 1 1 calc R U . . .
H02C H 0.826004 0.334765 0.509507 0.048 Uiso 1 1 calc R U . . .
C11D C 1.1664(6) 0.1956(2) 0.0988(3) 0.0374(13) Uani 1 1 d . . . . .
C17 C 0.9508(5) 0.5138(2) 0.0942(2) 0.0289(10) Uani 1 1 d . . . . .
H022 H 0.941831 0.539885 0.062555 0.035 Uiso 1 1 calc R U . . .
C1S C 0.9471(7) 0.1539(2) 0.4530(3) 0.0510(16) Uani 1 1 d . . . . .
H02D H 0.939529 0.186878 0.475031 0.061 Uiso 1 1 calc R U . . .
H02E H 0.891445 0.128296 0.472110 0.061 Uiso 1 1 calc R U . . .
C4S C 1.1460(8) 0.1584(3) 0.4054(3) 0.0533(17) Uani 1 1 d . . . . .
H02F H 1.209325 0.133456 0.390218 0.064 Uiso 1 1 calc R U . . .
H02G H 1.197237 0.190042 0.418104 0.064 Uiso 1 1 calc R U . . .
C3S C 1.0264(11) 0.1693(3) 0.3524(3) 0.073(3) Uani 1 1 d . . . . .
H02H H 1.028356 0.205217 0.338137 0.087 Uiso 1 1 calc R U . . .
H02I H 1.030229 0.146896 0.314815 0.087 Uiso 1 1 calc R U . . .
C2S C 0.9000(10) 0.1590(4) 0.3819(4) 0.083(3) Uani 1 1 d . . . . .
H02J H 0.855424 0.127197 0.364370 0.099 Uiso 1 1 calc R U . . .
H02K H 0.834115 0.187377 0.373185 0.099 Uiso 1 1 calc R 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
Pt2 Pt1 2.9571(3) . ?
Pt2 S4 2.2925(10) . ?
Pt2 N2 2.070(4) . ?
Pt2 N5 2.097(4) . ?
Pt2 C14 2.007(4) . ?
Pt1 S3 2.2968(10) . ?
Pt1 N1 2.081(4) . ?
Pt1 N3 2.100(4) . ?
Pt1 C1 2.014(4) . ?
Te2D N6D 2.030(4) . ?
Te2D N5D 2.000(4) . ?
Te1D N2D 2.003(4) . ?
Te1D N1D 1.997(4) . ?
Te3D N9D 2.012(4) . ?
Te3D N10D 2.010(4) . ?
S3 C30 1.732(5) . ?
S2 C21 1.728(5) . ?
S2 C20 1.726(5) . ?
S4 C34 1.741(5) . ?
S1 C7 1.718(4) . ?
S1 C8 1.726(5) . ?
N2D C2D 1.321(6) . ?
N1 C13 1.399(6) . ?
N1 C7 1.317(6) . ?
N6D C6D 1.289(6) . ?
N2 C26 1.401(6) . ?
N2 C20 1.329(6) . ?
N5D C5D 1.313(6) . ?
N4 C34 1.362(6) . ?
N4 C32 1.377(6) . ?
N4 C31 1.460(6) . ?
O1S C1S 1.434(8) . ?
O1S C4S 1.445(8) . ?
N3 C34 1.331(6) . ?
N3 C33 1.380(6) . ?
N1D C1D 1.310(6) . ?
N9D C9D 1.307(6) . ?
N5 C29 1.383(6) . ?
N5 C30 1.331(6) . ?
N6 C28 1.366(7) . ?
N6 C30 1.365(6) . ?
N6 C27 1.460(7) . ?
C1 C6 1.412(6) . ?
C1 C2 1.403(6) . ?
N10D C10D 1.302(7) . ?
C6 C7 1.442(6) . ?
C6 C5 1.407(6) . ?
N3D C3D 1.143(6) . ?
C2 H00Q 0.9500 . ?
C2 C3 1.391(7) . ?
C2D C1D 1.437(6) . ?
C2D C3D 1.440(6) . ?
C14 C19 1.398(7) . ?
C14 C15 1.400(6) . ?
C19 C20 1.438(7) . ?
C19 C18 1.412(6) . ?
C5D C6D 1.454(6) . ?
C5D C8D 1.433(7) . ?
C3 H00V 0.9500 . ?
C3 C4 1.401(7) . ?
N4D C4D 1.153(6) . ?
C26 C21 1.405(6) . ?
C26 C25 1.403(6) . ?
C6D C7D 1.453(7) . ?
C13 C12 1.394(6) . ?
C13 C8 1.411(6) . ?
C1D C4D 1.444(6) . ?
N8D C8D 1.141(7) . ?
N12D C12D 1.155(7) . ?
C9D C12D 1.441(7) . ?
C9D C10D 1.446(6) . ?
C21 C22 1.399(7) . ?
C22 H016 0.9500 . ?
C22 C23 1.385(7) . ?
C25 H017 0.9500 . ?
C25 C24 1.391(6) . ?
C5 H01A 0.9500 . ?
C5 C4 1.382(7) . ?
C28 H01B 0.9500 . ?
C28 C29 1.368(7) . ?
C24 H01C 0.9500 . ?
C24 C23 1.388(7) . ?
C32 H01D 0.9500 . ?
C32 C33 1.359(7) . ?
C15 H01F 0.9500 . ?
C15 C16 1.392(7) . ?
C12 H01G 0.9500 . ?
C12 C11 1.386(7) . ?
C8 C9 1.397(7) . ?
N7D C7D 1.132(7) . ?
C29 H01L 0.9500 . ?
C10 H01N 0.9500 . ?
C10 C11 1.403(7) . ?
C10 C9 1.371(7) . ?
N11D C11D 1.144(7) . ?
C33 H01P 0.9500 . ?
C4 H01Q 0.9500 . ?
C10D C11D 1.464(7) . ?
C11 H01S 0.9500 . ?
C31 H01E 0.9800 . ?
C31 H01H 0.9800 . ?
C31 H01I 0.9800 . ?
C9 H01V 0.9500 . ?
C18 H01W 0.9500 . ?
C18 C17 1.390(7) . ?
C23 H01X 0.9500 . ?
C16 H01Z 0.9500 . ?
C16 C17 1.391(7) . ?
C27 H02A 0.9800 . ?
C27 H02B 0.9800 . ?
C27 H02C 0.9800 . ?
C17 H022 0.9500 . ?
C1S H02D 0.9900 . ?
C1S H02E 0.9900 . ?
C1S C2S 1.502(10) . ?
C4S H02F 0.9900 . ?
C4S H02G 0.9900 . ?
C4S C3S 1.527(10) . ?
C3S H02H 0.9900 . ?
C3S H02I 0.9900 . ?
C3S C2S 1.499(14) . ?
C2S H02J 0.9900 . ?
C2S H02K 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
S4 Pt2 Pt1 86.07(3) . . ?
N2 Pt2 Pt1 97.62(10) . . ?
N2 Pt2 S4 174.28(11) . . ?
N2 Pt2 N5 95.56(14) . . ?
N5 Pt2 Pt1 82.37(10) . . ?
N5 Pt2 S4 89.24(10) . . ?
C14 Pt2 Pt1 92.73(12) . . ?
C14 Pt2 S4 94.64(14) . . ?
C14 Pt2 N2 80.87(17) . . ?
C14 Pt2 N5 173.53(17) . . ?
S3 Pt1 Pt2 85.70(3) . . ?
N1 Pt1 Pt2 96.77(10) . . ?
N1 Pt1 S3 174.84(11) . . ?
N1 Pt1 N3 96.40(14) . . ?
N3 Pt1 Pt2 81.96(11) . . ?
N3 Pt1 S3 88.42(10) . . ?
C1 Pt1 Pt2 93.65(12) . . ?
C1 Pt1 S3 94.88(12) . . ?
C1 Pt1 N1 80.47(16) . . ?
C1 Pt1 N3 174.32(17) . . ?
N5D Te2D N6D 82.79(15) . . ?
N1D Te1D N2D 84.31(15) . . ?
N10D Te3D N9D 84.19(16) . . ?
C30 S3 Pt1 103.11(14) . . ?
C20 S2 C21 89.8(2) . . ?
C34 S4 Pt2 103.14(15) . . ?
C7 S1 C8 89.6(2) . . ?
C2D N2D Te1D 109.5(3) . . ?
C13 N1 Pt1 135.3(3) . . ?
C7 N1 Pt1 112.9(3) . . ?
C7 N1 C13 111.8(4) . . ?
C6D N6D Te2D 110.3(3) . . ?
C26 N2 Pt2 136.2(3) . . ?
C20 N2 Pt2 112.3(3) . . ?
C20 N2 C26 111.4(4) . . ?
C5D N5D Te2D 111.4(3) . . ?
C34 N4 C32 107.6(4) . . ?
C34 N4 C31 126.1(4) . . ?
C32 N4 C31 126.2(4) . . ?
C1S O1S C4S 108.4(5) . . ?
C34 N3 Pt1 124.5(3) . . ?
C34 N3 C33 107.2(4) . . ?
C33 N3 Pt1 127.7(3) . . ?
C1D N1D Te1D 109.5(3) . . ?
C9D N9D Te3D 109.6(3) . . ?
C29 N5 Pt2 127.1(3) . . ?
C30 N5 Pt2 124.8(3) . . ?
C30 N5 C29 108.0(4) . . ?
C28 N6 C27 126.1(4) . . ?
C30 N6 C28 108.3(4) . . ?
C30 N6 C27 125.5(4) . . ?
C6 C1 Pt1 114.1(3) . . ?
C2 C1 Pt1 129.2(3) . . ?
C2 C1 C6 116.5(4) . . ?
C10D N10D Te3D 108.9(3) . . ?
C1 C6 C7 113.7(4) . . ?
C5 C6 C1 122.5(4) . . ?
C5 C6 C7 123.9(4) . . ?
C1 C2 H00Q 119.5 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H00Q 119.5 . . ?
N2D C2D C1D 117.7(4) . . ?
N2D C2D C3D 121.0(4) . . ?
C1D C2D C3D 121.2(4) . . ?
C19 C14 Pt2 113.8(3) . . ?
C19 C14 C15 116.7(4) . . ?
C15 C14 Pt2 129.3(4) . . ?
C14 C19 C20 114.4(4) . . ?
C14 C19 C18 123.0(4) . . ?
C18 C19 C20 122.6(4) . . ?
N5D C5D C6D 116.7(4) . . ?
N5D C5D C8D 120.2(4) . . ?
C8D C5D C6D 123.1(4) . . ?
C2 C3 H00V 119.2 . . ?
C2 C3 C4 121.6(4) . . ?
C4 C3 H00V 119.2 . . ?
N2 C26 C21 113.1(4) . . ?
N2 C26 C25 127.2(4) . . ?
C25 C26 C21 119.6(4) . . ?
N6D C6D C5D 118.7(4) . . ?
N6D C6D C7D 121.5(4) . . ?
C7D C6D C5D 119.8(4) . . ?
N1 C13 C8 112.4(4) . . ?
C12 C13 N1 128.1(4) . . ?
C12 C13 C8 119.4(4) . . ?
N1D C1D C2D 118.9(4) . . ?
N1D C1D C4D 121.1(4) . . ?
C2D C1D C4D 120.0(4) . . ?
N1 C7 S1 115.5(3) . . ?
N1 C7 C6 118.7(4) . . ?
C6 C7 S1 125.8(3) . . ?
N9D C9D C12D 120.8(4) . . ?
N9D C9D C10D 117.7(4) . . ?
C12D C9D C10D 121.4(4) . . ?
C26 C21 S2 110.7(3) . . ?
C22 C21 S2 127.6(4) . . ?
C22 C21 C26 121.6(4) . . ?
C21 C22 H016 121.1 . . ?
C23 C22 C21 117.8(4) . . ?
C23 C22 H016 121.1 . . ?
C26 C25 H017 120.8 . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 H017 120.8 . . ?
N4 C34 S4 122.4(3) . . ?
N3 C34 S4 127.9(3) . . ?
N3 C34 N4 109.6(4) . . ?
N4D C4D C1D 177.4(5) . . ?
C6 C5 H01A 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H01A 120.2 . . ?
N6 C28 H01B 126.5 . . ?
N6 C28 C29 107.0(4) . . ?
C29 C28 H01B 126.5 . . ?
C25 C24 H01C 119.3 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 H01C 119.3 . . ?
N4 C32 H01D 126.6 . . ?
C33 C32 N4 106.9(4) . . ?
C33 C32 H01D 126.6 . . ?
N3D C3D C2D 178.6(5) . . ?
C14 C15 H01F 119.3 . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H01F 119.3 . . ?
C13 C12 H01G 120.8 . . ?
C11 C12 C13 118.4(4) . . ?
C11 C12 H01G 120.8 . . ?
N2 C20 S2 115.0(3) . . ?
N2 C20 C19 118.1(4) . . ?
C19 C20 S2 126.8(3) . . ?
C13 C8 S1 110.7(3) . . ?
C9 C8 S1 128.0(4) . . ?
C9 C8 C13 121.3(4) . . ?
N12D C12D C9D 177.9(5) . . ?
N5 C29 H01L 126.1 . . ?
C28 C29 N5 107.8(4) . . ?
C28 C29 H01L 126.1 . . ?
N7D C7D C6D 177.3(6) . . ?
C11 C10 H01N 120.0 . . ?
C9 C10 H01N 120.0 . . ?
C9 C10 C11 119.9(4) . . ?
N3 C33 H01P 125.7 . . ?
C32 C33 N3 108.7(4) . . ?
C32 C33 H01P 125.7 . . ?
C3 C4 H01Q 120.6 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H01Q 120.6 . . ?
N10D C10D C9D 119.5(4) . . ?
N10D C10D C11D 119.5(4) . . ?
C9D C10D C11D 120.9(4) . . ?
C12 C11 C10 122.0(5) . . ?
C12 C11 H01S 119.0 . . ?
C10 C11 H01S 119.0 . . ?
N4 C31 H01E 109.5 . . ?
N4 C31 H01H 109.5 . . ?
N4 C31 H01I 109.5 . . ?
H01E C31 H01H 109.5 . . ?
H01E C31 H01I 109.5 . . ?
H01H C31 H01I 109.5 . . ?
N8D C8D C5D 179.5(5) . . ?
C8 C9 H01V 120.5 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H01V 120.5 . . ?
C19 C18 H01W 120.8 . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H01W 120.8 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H01X 119.4 . . ?
C24 C23 H01X 119.4 . . ?
N5 C30 S3 127.7(3) . . ?
N5 C30 N6 108.8(4) . . ?
N6 C30 S3 123.4(4) . . ?
C15 C16 H01Z 119.6 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H01Z 119.6 . . ?
N6 C27 H02A 109.5 . . ?
N6 C27 H02B 109.5 . . ?
N6 C27 H02C 109.5 . . ?
H02A C27 H02B 109.5 . . ?
H02A C27 H02C 109.5 . . ?
H02B C27 H02C 109.5 . . ?
N11D C11D C10D 178.0(7) . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H022 120.1 . . ?
C16 C17 H022 120.1 . . ?
O1S C1S H02D 110.6 . . ?
O1S C1S H02E 110.6 . . ?
O1S C1S C2S 105.6(7) . . ?
H02D C1S H02E 108.7 . . ?
C2S C1S H02D 110.6 . . ?
C2S C1S H02E 110.6 . . ?
O1S C4S H02F 110.5 . . ?
O1S C4S H02G 110.5 . . ?
O1S C4S C3S 106.3(7) . . ?
H02F C4S H02G 108.7 . . ?
C3S C4S H02F 110.5 . . ?
C3S C4S H02G 110.5 . . ?
C4S C3S H02H 110.6 . . ?
C4S C3S H02I 110.6 . . ?
H02H C3S H02I 108.8 . . ?
C2S C3S C4S 105.6(6) . . ?
C2S C3S H02H 110.6 . . ?
C2S C3S H02I 110.6 . . ?
C1S C2S H02J 110.6 . . ?
C1S C2S H02K 110.6 . . ?
C3S C2S C1S 105.7(6) . . ?
C3S C2S H02J 110.6 . . ?
C3S C2S H02K 110.6 . . ?
H02J C2S H02K 108.7 . . ?

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
Pt2 S4 C34 N4 -155.0(3) . . . . ?
Pt2 S4 C34 N3 27.5(4) . . . . ?
Pt2 N2 C26 C21 -177.4(3) . . . . ?
Pt2 N2 C26 C25 5.8(7) . . . . ?
Pt2 N2 C20 S2 177.1(2) . . . . ?
Pt2 N2 C20 C19 -5.2(5) . . . . ?
Pt2 N5 C29 C28 175.0(3) . . . . ?
Pt2 N5 C30 S3 2.1(6) . . . . ?
Pt2 N5 C30 N6 -175.8(3) . . . . ?
Pt2 C14 C19 C20 4.9(5) . . . . ?
Pt2 C14 C19 C18 -176.0(4) . . . . ?
Pt2 C14 C15 C16 175.6(4) . . . . ?
Pt1 S3 C30 N5 31.2(4) . . . . ?
Pt1 S3 C30 N6 -151.2(3) . . . . ?
Pt1 N1 C13 C12 7.4(7) . . . . ?
Pt1 N1 C13 C8 -174.8(3) . . . . ?
Pt1 N1 C7 S1 175.7(2) . . . . ?
Pt1 N1 C7 C6 -3.3(5) . . . . ?
Pt1 N3 C34 S4 7.4(5) . . . . ?
Pt1 N3 C34 N4 -170.4(3) . . . . ?
Pt1 N3 C33 C32 169.4(3) . . . . ?
Pt1 C1 C6 C7 2.5(5) . . . . ?
Pt1 C1 C6 C5 -177.2(3) . . . . ?
Pt1 C1 C2 C3 177.4(3) . . . . ?
Te2D N6D C6D C5D -1.0(5) . . . . ?
Te2D N6D C6D C7D 178.5(4) . . . . ?
Te2D N5D C5D C6D 0.0(5) . . . . ?
Te2D N5D C5D C8D -178.3(4) . . . . ?
Te1D N2D C2D C1D 0.8(5) . . . . ?
Te1D N2D C2D C3D 179.2(3) . . . . ?
Te1D N1D C1D C2D 0.0(5) . . . . ?
Te1D N1D C1D C4D 178.1(3) . . . . ?
Te3D N9D C9D C12D -174.5(4) . . . . ?
Te3D N9D C9D C10D 2.4(5) . . . . ?
Te3D N10D C10D C9D 0.2(6) . . . . ?
Te3D N10D C10D C11D 177.2(4) . . . . ?
S2 C21 C22 C23 -175.4(4) . . . . ?
S1 C8 C9 C10 -176.9(4) . . . . ?
N2D C2D C1D N1D -0.5(6) . . . . ?
N2D C2D C1D C4D -178.7(4) . . . . ?
N1 C13 C12 C11 179.2(5) . . . . ?
N1 C13 C8 S1 -1.8(5) . . . . ?
N1 C13 C8 C9 -179.6(4) . . . . ?
N2 C26 C21 S2 -0.4(5) . . . . ?
N2 C26 C21 C22 -176.9(4) . . . . ?
N2 C26 C25 C24 176.6(4) . . . . ?
N5D C5D C6D N6D 0.7(6) . . . . ?
N5D C5D C6D C7D -178.8(4) . . . . ?
N4 C32 C33 N3 2.0(5) . . . . ?
O1S C1S C2S C3S -25.7(8) . . . . ?
O1S C4S C3S C2S 5.5(7) . . . . ?
N9D C9D C10D N10D -1.9(7) . . . . ?
N9D C9D C10D C11D -178.8(5) . . . . ?
N6 C28 C29 N5 1.4(5) . . . . ?
C1 C6 C7 S1 -178.2(3) . . . . ?
C1 C6 C7 N1 0.6(6) . . . . ?
C1 C6 C5 C4 -0.7(7) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C6 C5 C4 C3 1.4(7) . . . . ?
C2 C1 C6 C7 178.8(4) . . . . ?
C2 C1 C6 C5 -0.9(6) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C14 C19 C20 S2 177.7(3) . . . . ?
C14 C19 C20 N2 0.3(6) . . . . ?
C14 C19 C18 C17 0.2(7) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C19 C14 C15 C16 1.4(7) . . . . ?
C19 C18 C17 C16 0.0(7) . . . . ?
C26 N2 C20 S2 -2.2(5) . . . . ?
C26 N2 C20 C19 175.4(4) . . . . ?
C26 C21 C22 C23 0.4(7) . . . . ?
C26 C25 C24 C23 -0.7(7) . . . . ?
C13 N1 C7 S1 -2.4(5) . . . . ?
C13 N1 C7 C6 178.6(4) . . . . ?
C13 C12 C11 C10 -0.5(8) . . . . ?
C13 C8 C9 C10 0.4(8) . . . . ?
C7 S1 C8 C13 0.4(4) . . . . ?
C7 S1 C8 C9 178.0(5) . . . . ?
C7 N1 C13 C12 -175.0(4) . . . . ?
C7 N1 C13 C8 2.7(5) . . . . ?
C7 C6 C5 C4 179.6(4) . . . . ?
C21 S2 C20 N2 1.7(4) . . . . ?
C21 S2 C20 C19 -175.7(4) . . . . ?
C21 C26 C25 C24 0.0(6) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C25 C26 C21 S2 176.6(3) . . . . ?
C25 C26 C21 C22 0.1(7) . . . . ?
C25 C24 C23 C22 1.3(7) . . . . ?
C34 N4 C32 C33 -1.0(5) . . . . ?
C34 N3 C33 C32 -2.3(5) . . . . ?
C5 C6 C7 S1 1.5(6) . . . . ?
C5 C6 C7 N1 -179.7(4) . . . . ?
C28 N6 C30 S3 -177.8(3) . . . . ?
C28 N6 C30 N5 0.2(5) . . . . ?
C32 N4 C34 S4 -178.3(3) . . . . ?
C32 N4 C34 N3 -0.4(5) . . . . ?
C3D C2D C1D N1D -178.9(4) . . . . ?
C3D C2D C1D C4D 2.9(6) . . . . ?
C15 C14 C19 C20 -180.0(4) . . . . ?
C15 C14 C19 C18 -0.9(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C12 C13 C8 S1 176.1(4) . . . . ?
C12 C13 C8 C9 -1.7(7) . . . . ?
C20 S2 C21 C26 -0.6(4) . . . . ?
C20 S2 C21 C22 175.6(5) . . . . ?
C20 N2 C26 C21 1.7(5) . . . . ?
C20 N2 C26 C25 -175.1(4) . . . . ?
C20 C19 C18 C17 179.2(4) . . . . ?
C8 S1 C7 N1 1.2(4) . . . . ?
C8 S1 C7 C6 -180.0(4) . . . . ?
C8 C13 C12 C11 1.7(7) . . . . ?
C12D C9D C10D N10D 175.1(5) . . . . ?
C12D C9D C10D C11D -1.9(8) . . . . ?
C29 N5 C30 S3 178.5(3) . . . . ?
C29 N5 C30 N6 0.6(5) . . . . ?
C33 N3 C34 S4 179.4(3) . . . . ?
C33 N3 C34 N4 1.6(5) . . . . ?
C11 C10 C9 C8 0.8(8) . . . . ?
C31 N4 C34 S4 -2.3(6) . . . . ?
C31 N4 C34 N3 175.6(4) . . . . ?
C31 N4 C32 C33 -177.0(4) . . . . ?
C8D C5D C6D N6D 179.0(4) . . . . ?
C8D C5D C6D C7D -0.5(7) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C18 C19 C20 S2 -1.5(7) . . . . ?
C18 C19 C20 N2 -178.8(4) . . . . ?
C30 N5 C29 C28 -1.2(5) . . . . ?
C30 N6 C28 C29 -1.0(5) . . . . ?
C27 N6 C28 C29 176.0(4) . . . . ?
C27 N6 C30 S3 5.2(6) . . . . ?
C27 N6 C30 N5 -176.8(4) . . . . ?
C1S O1S C4S C3S -22.3(6) . . . . ?
C4S O1S C1S C2S 30.1(7) . . . . ?
C4S C3S C2S C1S 12.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.047
_oxdiff_exptl_absorpt_empirical_full_min 0.643
# start Validation Reply Form
_vrf_PLAT430_20636_kea-298_auto  
;
PROBLEM: Short Inter D...A Contact  N1D      ..N9D      .       2.74 Ang.  
RESPONSE: Conditioned by chalcogen bonding.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# 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_0ver0-19254_kea_237
_database_code_depnum_ccdc_archive 'CCDC 2218818'
loop_
_audit_author_name
_audit_author_address
'Eugene Katlenok'
;SPbSU
Russia
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H24 N4 Pt2 S4, 2(C4 N4 Se), C H2 Cl2, 2(H2 O)'
_chemical_formula_sum            'C45 H30 Cl2 N12 O2 Pt2 S4 Se2'
_chemical_formula_weight         1518.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H24 N8 Pt2 S4 Se1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.3494(2)
_cell_length_b                   16.1541(2)
_cell_length_c                   20.5667(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.2320(10)
_cell_angle_gamma                90
_cell_volume                     4747.53(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11067
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      76.7130
_cell_measurement_theta_min      3.4850
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.452
_exptl_absorpt_coefficient_mu    15.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15496
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.004
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -71.00   0.50    1.90    --  -47.44 -76.00-179.00   50
  2  ω    -40.00  24.00   0.50    1.90    --  -47.44  76.00 -53.00  128
  3  ω    -24.00  65.00   0.50    1.90    --   47.44 -76.00-179.00  178
  4  ω     42.00 104.00   0.50    1.90    --   47.44  76.00 -53.00  124
  5  ω   -172.00-118.00   0.50    4.70    -- -106.00 -76.00-179.00  108
  6  ω   -100.00 -43.00   0.50    4.70    -- -106.00  76.00 -53.00  114
  7  ω    118.00 178.00   0.50    4.70    --  106.50  76.00 -53.00  120
  8  ω     50.00  91.00   0.50    4.70    --  106.50 -76.00-179.00   82
  9  ω   -108.00 -73.00   0.50    1.90    --  -47.44-125.00 -30.00   70
 10  ω    -17.00  28.00   0.50    1.90    --  -47.44  19.00 120.00   90
 11  ω    -64.00 -34.00   0.50    4.70    -- -106.00  61.00 150.00   60
 12  ω   -155.00-118.00   0.50    4.70    -- -106.00 -61.00 -90.00   74
 13  ω    -71.00 -46.00   0.50    4.70    -- -106.00  61.00-180.00   50
 14  ω     42.00  71.00   0.50    4.70    --  106.50 -61.00-180.00   58
 15  ω    104.00 178.00   0.50    4.70    --  106.50  45.00 -90.00  148
 16  ω     96.00 142.00   0.50    4.70    --  106.50  30.00 -90.00   92
 17  ω     59.00 103.00   0.50    4.70    --  106.50 -94.00 120.00   88
 18  ω     36.00  62.00   0.50    4.70    --  106.50 -61.00 -30.00   52
 19  ω     47.00  98.00   0.50    4.70    --  106.50 -94.00  90.00  102
 20  ω     41.00  70.00   0.50    4.70    --  106.50 -61.00  30.00   58
 21  ω     37.00 104.00   0.50    4.70    --  106.50 -94.00  30.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0761596000
_diffrn_orient_matrix_UB_12      0.0357114000
_diffrn_orient_matrix_UB_13      -0.0401810000
_diffrn_orient_matrix_UB_21      -0.0663279000
_diffrn_orient_matrix_UB_22      0.0709545000
_diffrn_orient_matrix_UB_23      -0.0237890000
_diffrn_orient_matrix_UB_31      0.0377267000
_diffrn_orient_matrix_UB_32      0.0527829000
_diffrn_orient_matrix_UB_33      0.0589660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4531
_reflns_number_total             4801
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+21.7476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C1D(0.5) H00A(0.5) H00B(0.5)
 Fixed U12: C1D(0)
 Fixed U23: C1D(0)
 Fixed Uiso: H00C(0.022) H00E(0.022) H00K(0.028) H00L(0.029) H00N(0.022)
 H00O(0.029) H00P(0.025) H00Q(0.026) H00T(0.023) H00U(0.023) H00W(0.03)
 H00X(0.03) H00D(0.095) H00F(0.095) H00A(0.058) H00B(0.058)
 Fixed X: H00C(0.4633) H00E(0.2557) H00K(0.6206) H00L(0.6323) H00N(0.0513)
 H00O(0.3108) H00P(0.4236) H00Q(0.1052) H00T(0.2614) H00U(0.0019) H00W(0.7039)
 H00X(0.3965) H00D(0.4173) H00F(0.4733) C1D(0.75) H00A(0.7356) H00B(0.7644)
 Fixed Y: H00C(0.3794) H00E(0.4643) H00K(0.3863) H00L(0.1367) H00N(0.2131)
 H00O(0.5992) H00P(0.5477) H00Q(-0.0287) H00T(0.0051) H00U(0.076) H00W(0.2665)
 H00X(0.6422) H00D(0.4259) H00F(0.4521) H00A(0.1145) H00B(0.1145)
 Fixed Z: H00C(0.6227) H00E(0.65) H00K(0.6626) H00L(0.687) H00N(0.5312)
 H00O(0.649) H00P(0.4803) H00Q(0.5716) H00T(0.6082) H00U(0.5333) H00W(0.694)
 H00X(0.5624) H00D(0.3577) H00F(0.3109) C1D(0.5) H00A(0.4615) H00B(0.5385)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.24591(2) 0.30653(2) 0.57034(2) 0.01269(6) Uani 1 1 d . . . . .
Se1D Se 0.35928(3) 0.30666(2) 0.28991(2) 0.02367(10) Uani 1 1 d . . . . .
S2 S 0.39030(6) 0.37443(5) 0.46340(4) 0.01807(17) Uani 1 1 d . . . . .
S1 S 0.43248(6) 0.09438(5) 0.64072(4) 0.01876(17) Uani 1 1 d . . . . .
Cl2D Cl 0.84848(10) 0.20942(9) 0.48802(7) 0.0496(3) Uani 1 1 d . . . . .
N1 N 0.3597(2) 0.23605(18) 0.60832(14) 0.0150(6) Uani 1 1 d . . . . .
N2 N 0.3108(2) 0.42513(18) 0.57005(14) 0.0156(5) Uani 1 1 d . . . . .
N1D N 0.3344(2) 0.2016(2) 0.26652(16) 0.0223(7) Uani 1 1 d . . . . .
N2D N 0.4790(2) 0.2843(2) 0.31846(17) 0.0265(7) Uani 1 1 d . . . . .
C1 C 0.1853(3) 0.1941(2) 0.56823(17) 0.0154(7) Uani 1 1 d . . . . .
N3D N 0.4197(3) 0.0018(2) 0.25810(17) 0.0297(8) Uani 1 1 d . . . . .
C12 C 0.4968(3) 0.3304(2) 0.63534(17) 0.0186(7) Uani 1 1 d . . . . .
H00C H 0.4633 0.3794 0.6227 0.022 Uiso 1 1 calc R U . . .
N4D N 0.6500(3) 0.1332(3) 0.3434(2) 0.0371(9) Uani 1 1 d . . . . .
C18 C 0.2920(2) 0.4811(2) 0.61591(17) 0.0180(7) Uani 1 1 d . . . . .
H00E H 0.2557 0.4643 0.6500 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2465(2) 0.1286(2) 0.59060(16) 0.0149(6) Uani 1 1 d . . . . .
C7 C 0.3406(2) 0.1564(2) 0.61169(16) 0.0164(7) Uani 1 1 d . . . . .
C8 C 0.5038(3) 0.1811(2) 0.65014(18) 0.0194(7) Uani 1 1 d . . . . .
C2D C 0.4903(3) 0.2046(2) 0.31015(19) 0.0222(8) Uani 1 1 d . . . . .
C19 C 0.4118(3) 0.1589(2) 0.28159(17) 0.0207(7) Uani 1 1 d . . . . .
C11 C 0.5899(3) 0.3341(3) 0.65909(18) 0.0230(8) Uani 1 1 d . . . . .
H00K H 0.6206 0.3863 0.6626 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5982(3) 0.1852(2) 0.6740(2) 0.0238(8) Uani 1 1 d . . . . .
H00L H 0.6323 0.1367 0.6870 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3600(2) 0.4487(2) 0.52036(17) 0.0164(7) Uani 1 1 d . . . . .
C2 C 0.0944(3) 0.1716(2) 0.54695(17) 0.0182(7) Uani 1 1 d . . . . .
H00N H 0.0513 0.2131 0.5312 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3234(3) 0.5617(2) 0.61527(19) 0.0239(8) Uani 1 1 d . . . . .
H00O H 0.3108 0.5992 0.6490 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3910(3) 0.5308(2) 0.51619(19) 0.0207(7) Uani 1 1 d . . . . .
H00P H 0.4236 0.5477 0.4803 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1261(3) 0.0271(2) 0.57079(18) 0.0217(7) Uani 1 1 d . . . . .
H00Q H 0.1052 -0.0287 0.5716 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4526(2) 0.2527(2) 0.63025(16) 0.0163(7) Uani 1 1 d . . . . .
C3D C 0.4143(3) 0.0713(2) 0.26854(17) 0.0228(8) Uani 1 1 d . . . . .
C5 C 0.2186(3) 0.0469(2) 0.59249(17) 0.0190(7) Uani 1 1 d . . . . .
H00T H 0.2614 0.0051 0.6082 0.023 Uiso 1 1 calc R U . . .
C3 C 0.0647(3) 0.0895(2) 0.54811(17) 0.0195(7) Uani 1 1 d . . . . .
H00U H 0.0019 0.0760 0.5333 0.023 Uiso 1 1 calc R U . . .
C4D C 0.5802(3) 0.1660(3) 0.3292(2) 0.0270(8) Uani 1 1 d . . . . .
C10 C 0.6398(3) 0.2622(3) 0.67801(19) 0.0253(8) Uani 1 1 d . . . . .
H00W H 0.7039 0.2665 0.6940 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3740(3) 0.5870(2) 0.5642(2) 0.0250(8) Uani 1 1 d . . . . .
H00X H 0.3965 0.6422 0.5624 0.030 Uiso 1 1 calc R U . . .
O1S O 0.4208(3) 0.4628(3) 0.3272(2) 0.0634(11) Uani 1 1 d G . . . .
H00D H 0.4173 0.4259 0.3577 0.095 Uiso 1 1 d G U . . .
H00F H 0.4733 0.4521 0.3109 0.095 Uiso 1 1 d G U . . .
C1D C 0.7500 0.1507(4) 0.5000 0.0480(18) Uani 1 2 d S T P . .
H00A H 0.7356 0.1145 0.4615 0.058 Uiso 0.5 1 calc R U P . .
H00B H 0.7644 0.1145 0.5385 0.058 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Pt1 2.9065(3) 2_556 ?
Pt1 S2 2.2928(8) 2_556 ?
Pt1 N1 2.083(3) . ?
Pt1 N2 2.131(3) . ?
Pt1 C1 2.013(3) . ?
Se1D N1D 1.790(3) . ?
Se1D N2D 1.801(4) . ?
S2 Pt1 2.2928(8) 2_556 ?
S2 C14 1.759(4) . ?
S1 C7 1.719(4) . ?
S1 C8 1.735(4) . ?
Cl2D C1D 1.738(4) . ?
N1 C7 1.319(5) . ?
N1 C13 1.393(4) . ?
N2 C18 1.352(4) . ?
N2 C14 1.349(5) . ?
N1D C19 1.321(5) . ?
N2D C2D 1.311(5) . ?
C1 C6 1.424(5) . ?
C1 C2 1.385(5) . ?
N3D C3D 1.147(5) . ?
C12 H00C 0.9500 . ?
C12 C11 1.381(5) . ?
C12 C13 1.406(5) . ?
N4D C4D 1.146(6) . ?
C18 H00E 0.9500 . ?
C18 C17 1.377(5) . ?
C6 C7 1.452(5) . ?
C6 C5 1.379(5) . ?
C8 C9 1.400(5) . ?
C8 C13 1.410(5) . ?
C2D C19 1.428(6) . ?
C2D C4D 1.454(6) . ?
C19 C3D 1.441(5) . ?
C11 H00K 0.9500 . ?
C11 C10 1.402(6) . ?
C9 H00L 0.9500 . ?
C9 C10 1.378(6) . ?
C14 C15 1.404(5) . ?
C2 H00N 0.9500 . ?
C2 C3 1.394(5) . ?
C17 H00O 0.9500 . ?
C17 C16 1.392(6) . ?
C15 H00P 0.9500 . ?
C15 C16 1.378(5) . ?
C4 H00Q 0.9500 . ?
C4 C5 1.400(5) . ?
C4 C3 1.391(5) . ?
C5 H00T 0.9500 . ?
C3 H00U 0.9500 . ?
C10 H00W 0.9500 . ?
C16 H00X 0.9500 . ?
O1S H00D 0.8701 . ?
O1S H00F 0.8696 . ?
C1D Cl2D 1.738(4) 2_656 ?
C1D H00A 0.9900 . ?
C1D H00B 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
S2 Pt1 Pt1 79.01(2) 2_556 2_556 ?
N1 Pt1 Pt1 105.77(8) . 2_556 ?
N1 Pt1 S2 172.87(8) . 2_556 ?
N1 Pt1 N2 99.46(11) . . ?
N2 Pt1 Pt1 86.55(8) . 2_556 ?
N2 Pt1 S2 85.98(8) . 2_556 ?
C1 Pt1 Pt1 92.01(10) . 2_556 ?
C1 Pt1 S2 94.04(11) . 2_556 ?
C1 Pt1 N1 80.63(13) . . ?
C1 Pt1 N2 178.53(12) . . ?
N1D Se1D N2D 93.34(16) . . ?
C14 S2 Pt1 105.80(11) . 2_556 ?
C7 S1 C8 89.64(18) . . ?
C7 N1 Pt1 113.1(2) . . ?
C7 N1 C13 111.6(3) . . ?
C13 N1 Pt1 135.2(2) . . ?
C18 N2 Pt1 119.0(2) . . ?
C14 N2 Pt1 121.0(2) . . ?
C14 N2 C18 119.4(3) . . ?
C19 N1D Se1D 106.8(3) . . ?
C2D N2D Se1D 106.3(3) . . ?
C6 C1 Pt1 114.3(3) . . ?
C2 C1 Pt1 129.5(3) . . ?
C2 C1 C6 116.2(3) . . ?
C11 C12 H00C 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H00C 120.6 . . ?
N2 C18 H00E 118.7 . . ?
N2 C18 C17 122.6(3) . . ?
C17 C18 H00E 118.7 . . ?
C1 C6 C7 113.3(3) . . ?
C5 C6 C1 123.2(3) . . ?
C5 C6 C7 123.5(3) . . ?
N1 C7 S1 115.5(3) . . ?
N1 C7 C6 118.6(3) . . ?
C6 C7 S1 125.9(3) . . ?
C9 C8 S1 128.2(3) . . ?
C9 C8 C13 121.7(3) . . ?
C13 C8 S1 110.1(3) . . ?
N2D C2D C19 117.3(4) . . ?
N2D C2D C4D 120.2(4) . . ?
C19 C2D C4D 122.4(3) . . ?
N1D C19 C2D 116.2(3) . . ?
N1D C19 C3D 120.3(4) . . ?
C2D C19 C3D 123.5(3) . . ?
C12 C11 H00K 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C10 C11 H00K 119.5 . . ?
C8 C9 H00L 121.2 . . ?
C10 C9 C8 117.6(4) . . ?
C10 C9 H00L 121.2 . . ?
N2 C14 S2 119.4(3) . . ?
N2 C14 C15 120.2(3) . . ?
C15 C14 S2 120.3(3) . . ?
C1 C2 H00N 119.2 . . ?
C1 C2 C3 121.7(3) . . ?
C3 C2 H00N 119.2 . . ?
C18 C17 H00O 120.7 . . ?
C18 C17 C16 118.6(3) . . ?
C16 C17 H00O 120.7 . . ?
C14 C15 H00P 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H00P 120.0 . . ?
C5 C4 H00Q 120.2 . . ?
C3 C4 H00Q 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
N1 C13 C12 127.5(3) . . ?
N1 C13 C8 113.2(3) . . ?
C12 C13 C8 119.4(3) . . ?
N3D C3D C19 177.5(4) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H00T 120.7 . . ?
C4 C5 H00T 120.7 . . ?
C2 C3 H00U 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H00U 119.7 . . ?
N4D C4D C2D 177.9(5) . . ?
C11 C10 H00W 119.2 . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 H00W 119.2 . . ?
C17 C16 H00X 120.5 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H00X 120.5 . . ?
H00D O1S H00F 104.5 . . ?
Cl2D C1D Cl2D 113.9(4) 2_656 . ?
Cl2D C1D H00A 108.8 2_656 . ?
Cl2D C1D H00A 108.8 . . ?
Cl2D C1D H00B 108.8 . . ?
Cl2D C1D H00B 108.8 2_656 . ?
H00A C1D H00B 107.7 . . ?

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 S2 C14 N2 50.8(3) 2_556 . . . ?
Pt1 S2 C14 C15 -132.5(3) 2_556 . . . ?
Pt1 N1 C7 S1 178.42(16) . . . . ?
Pt1 N1 C7 C6 -1.0(4) . . . . ?
Pt1 N1 C13 C12 3.2(5) . . . . ?
Pt1 N1 C13 C8 -178.2(2) . . . . ?
Pt1 N2 C18 C17 -173.3(3) . . . . ?
Pt1 N2 C14 S2 -12.5(4) . . . . ?
Pt1 N2 C14 C15 170.9(2) . . . . ?
Pt1 C1 C6 C7 1.0(4) . . . . ?
Pt1 C1 C6 C5 -179.5(3) . . . . ?
Pt1 C1 C2 C3 178.9(3) . . . . ?
Se1D N1D C19 C2D -0.6(4) . . . . ?
Se1D N1D C19 C3D -179.9(3) . . . . ?
Se1D N2D C2D C19 1.1(4) . . . . ?
Se1D N2D C2D C4D -179.4(3) . . . . ?
S2 C14 C15 C16 -174.3(3) . . . . ?
S1 C8 C9 C10 -178.9(3) . . . . ?
S1 C8 C13 N1 -0.2(4) . . . . ?
S1 C8 C13 C12 178.5(3) . . . . ?
N2 C18 C17 C16 2.1(6) . . . . ?
N2 C14 C15 C16 2.3(5) . . . . ?
N1D Se1D N2D C2D -1.2(3) . . . . ?
N2D Se1D N1D C19 1.0(3) . . . . ?
N2D C2D C19 N1D -0.4(5) . . . . ?
N2D C2D C19 C3D 179.0(3) . . . . ?
C1 C6 C7 S1 -179.3(3) . . . . ?
C1 C6 C7 N1 0.0(4) . . . . ?
C1 C6 C5 C4 0.7(5) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C12 C11 C10 C9 -0.3(6) . . . . ?
C18 N2 C14 S2 176.3(3) . . . . ?
C18 N2 C14 C15 -0.3(5) . . . . ?
C18 C17 C16 C15 0.0(6) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C7 S1 C8 C9 179.3(4) . . . . ?
C7 S1 C8 C13 -0.1(3) . . . . ?
C7 N1 C13 C12 -178.1(3) . . . . ?
C7 N1 C13 C8 0.5(4) . . . . ?
C7 C6 C5 C4 -179.9(3) . . . . ?
C8 S1 C7 N1 0.4(3) . . . . ?
C8 S1 C7 C6 179.8(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C11 C12 C13 N1 179.3(3) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C9 C8 C13 N1 -179.7(3) . . . . ?
C9 C8 C13 C12 -0.9(5) . . . . ?
C14 N2 C18 C17 -1.9(5) . . . . ?
C14 C15 C16 C17 -2.1(6) . . . . ?
C2 C1 C6 C7 179.6(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
C13 N1 C7 S1 -0.6(4) . . . . ?
C13 N1 C7 C6 180.0(3) . . . . ?
C13 C12 C11 C10 -0.1(5) . . . . ?
C13 C8 C9 C10 0.5(6) . . . . ?
C5 C6 C7 S1 1.2(5) . . . . ?
C5 C6 C7 N1 -179.5(3) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4D C2D C19 N1D -179.9(4) . . . . ?
C4D C2D C19 C3D -0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.656
_chemical_properties_physical    
Air-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# 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_20636_kea-297_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2218819'
loop_
_audit_author_name
_audit_author_address
'Eugene Katlenok'
;SPbSU
Russia
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N2 O Pt S2, 2(C4 N4 Se)'
_chemical_formula_sum            'C26 H12 N10 O Pt S2 Se2'
_chemical_formula_weight         897.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H37 N8 Pt2 Se '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.42591(13)
_cell_length_b                   7.83162(7)
_cell_length_c                   20.84877(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.6242(8)
_cell_angle_gamma                90
_cell_volume                     2796.52(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.5930
_cell_measurement_theta_min      2.5790
_shelx_estimated_absorpt_T_max   0.438
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    14.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32290
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         2.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  97.00   0.50    0.37    --   47.35-128.00 -88.00   96
  2  ω     82.00 108.00   0.50    0.37    --   47.35 141.00 157.00   52
  3  ω     63.00  90.00   0.50    0.37    --   47.35-141.00 100.00   54
  4  ω     72.00  97.00   0.50    0.37    --   47.35 128.00 -14.00   50
  5  ω     19.00  44.00   0.50    0.37    --   47.35-128.00 -88.00   50
  6  ω   -130.00 -73.00   0.50    1.49    -- -106.00-128.00 -88.00  114
  7  ω    -79.00 -53.00   0.50    1.49    -- -106.00 141.00 157.00   52
  8  ω   -123.00 -80.00   0.50    1.49    -- -106.00 141.00 157.00   86
  9  ω     63.00 123.00   0.50    1.49    --  113.25-141.00 100.00  120
 10  ω   -119.00 -89.00   0.50    0.37    --  -47.35-125.00 -30.00   60
 11  ω   -115.00 -90.00   0.50    0.37    --  -47.35-141.00 100.00   50
 12  ω     26.00 118.00   0.50    0.37    --   47.35  77.00   0.00  184
 13  ω    -21.00  21.00   0.50    0.37    --   47.35 -19.00-120.00   84
 14  ω   -175.00-114.00   0.50    1.49    -- -106.00 -61.00-180.00  122
 15  ω    -62.00 -33.00   0.50    1.49    -- -106.00 125.00 -30.00   58
 16  ω   -111.00 -75.00   0.50    1.49    -- -106.00 125.00 -30.00   72
 17  ω   -108.00 -82.00   0.50    1.49    -- -106.00 113.00 -84.18   52
 18  ω    -71.00 -34.00   0.50    1.49    -- -106.00  61.00   0.00   74
 19  ω    -66.00 -40.00   0.50    1.49    -- -106.00 113.00 -84.18   52
 20  ω   -107.00 -59.00   0.50    1.49    -- -106.00 107.00 -48.28   96
 21  ω   -167.00 -92.00   0.50    1.49    -- -106.00 -15.00 150.00  150
 22  ω     43.00  84.00   0.50    1.49    --  113.25 -94.00 -90.00   82
 23  ω     44.00 111.00   0.50    1.49    --  113.25-125.00 -30.00  134
 24  ω    115.00 154.00   0.50    1.49    --  113.25  61.00  60.00   78
 25  ω     60.00  85.00   0.50    1.49    --  113.25 -77.00 -60.00   50
 26  ω     45.00  71.00   0.50    1.49    --  113.25 -61.00 -30.00   52
 27  ω     45.00  70.00   0.50    1.49    --  113.25 -61.00 -60.00   50
 28  ω     96.00 173.00   0.50    1.49    --  113.25  77.00 -30.00  154
 29  ω     43.00  69.00   0.50    1.49    --  113.25 -61.00 120.00   52
 30  ω     54.00  89.00   0.50    1.49    --  113.25 -77.00-180.00   70
 31  ω     54.00  79.00   0.50    1.49    --  113.25-128.00 -88.00   50
 32  ω    -10.00  17.00   0.50    0.37    --   47.35 -19.00 -90.00   54
 33  ω    -82.00 -32.00   0.50    0.37    --  -47.35 -57.00  60.00  100
 34  ω   -115.00 -89.00   0.50    0.37    --  -47.35 -57.00  60.00   52
 35  ω    -18.00  23.00   0.50    0.37    --   47.35 -19.00  60.00   82
 36  ω     89.00 116.00   0.50    0.37    --   47.35 125.00 150.00   54
 37  ω    -23.00   4.00   0.50    0.37    --   47.35 -19.00-180.00   54
 38  ω    -76.00 -34.00   0.50    1.49    -- -106.00 138.00 115.88   84
 39  ω   -119.00 -91.00   0.50    1.49    -- -106.00 138.00 115.88   56
 40  ω    -69.00 -44.00   0.50    1.49    -- -106.00  61.00 150.00   50
 41  ω    -65.00 -39.00   0.50    1.49    -- -106.00 146.00 138.16   52
 42  ω   -106.00 -81.00   0.50    1.49    -- -106.00  77.00-180.00   50
 43  ω   -127.00 -80.00   0.50    1.49    -- -106.00 146.00 138.16   94
 44  ω   -170.00-144.00   0.50    1.49    -- -106.00 -45.00   0.00   52
 45  ω   -134.00 -85.00   0.50    1.49    -- -106.00 -77.00-150.00   98
 46  ω   -108.00 -73.00   0.50    1.49    -- -106.00 109.00-118.73   70
 47  ω   -118.00 -93.00   0.50    1.49    -- -106.00 -45.00   0.00   50
 48  ω    -61.00 -35.00   0.50    1.49    -- -106.00 109.00-118.73   52
 49  ω   -107.00 -41.00   0.50    1.49    -- -106.00 107.00 149.86  132
 50  ω   -176.00-150.00   0.50    1.49    -- -106.00 -77.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0070346000
_diffrn_orient_matrix_UB_12      0.1220593000
_diffrn_orient_matrix_UB_13      0.0587601000
_diffrn_orient_matrix_UB_21      -0.0002644000
_diffrn_orient_matrix_UB_22      -0.1539130000
_diffrn_orient_matrix_UB_23      0.0459679000
_diffrn_orient_matrix_UB_31      0.0896619000
_diffrn_orient_matrix_UB_32      -0.0100806000
_diffrn_orient_matrix_UB_33      0.0094771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4921
_reflns_number_total             5307
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+4.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C9(H9), C4(H4), C11(H11), C3(H3), C2(H2), C17(H17),
 C18(H18), C10(H10), C16(H16), C15(H15)
;
_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 0.23333(2) 0.04988(2) 0.54151(2) 0.01342(5) Uani 1 1 d . . . . .
Se1D Se 0.37171(2) 0.42365(4) 0.59713(2) 0.01618(8) Uani 1 1 d . . . . .
Se2D Se 0.20419(2) 0.64903(4) 0.48280(2) 0.01688(8) Uani 1 1 d . . . . .
S2 S 0.34898(4) 0.03769(10) 0.50861(4) 0.01772(16) Uani 1 1 d . . . . .
S1 S -0.01122(4) 0.19502(10) 0.55729(4) 0.01807(15) Uani 1 1 d . . . . .
O1 O 0.29021(12) -0.0778(3) 0.62445(11) 0.0177(5) Uani 1 1 d . . . . .
N6D N 0.19168(15) 0.7532(3) 0.40489(13) 0.0177(5) Uani 1 1 d . . . . .
N1 N 0.12765(14) 0.0723(3) 0.57106(14) 0.0158(5) Uani 1 1 d . . . . .
N2D N 0.27216(15) 0.4724(4) 0.60269(14) 0.0177(5) Uani 1 1 d . . . . .
N2 N 0.36694(15) -0.1094(4) 0.62607(14) 0.0187(5) Uani 1 1 d . . . . .
N5D N 0.30493(15) 0.6031(4) 0.48362(14) 0.0190(6) Uani 1 1 d . . . . .
N1D N 0.38435(15) 0.2870(4) 0.66721(13) 0.0181(5) Uani 1 1 d . . . . .
N4D N 0.30665(17) 0.0921(4) 0.78701(15) 0.0273(7) Uani 1 1 d . . . . .
C5 C 0.05234(18) 0.3411(4) 0.42928(17) 0.0202(7) Uani 1 1 d . . . . .
H5 H 0.002185 0.374543 0.436394 0.024 Uiso 1 1 calc R U . . .
C2D C 0.25592(17) 0.3854(4) 0.65224(16) 0.0166(6) Uani 1 1 d . . . . .
N3D N 0.11827(17) 0.4106(4) 0.68165(17) 0.0297(7) Uani 1 1 d . . . . .
C7 C 0.07747(17) 0.1710(4) 0.53283(15) 0.0150(6) Uani 1 1 d . . . . .
C8 C 0.02044(18) 0.0613(4) 0.62359(16) 0.0166(6) Uani 1 1 d . . . . .
C12 C 0.13429(18) -0.1048(4) 0.67142(16) 0.0189(6) Uani 1 1 d . . . . .
H12 H 0.186118 -0.142807 0.671723 0.023 Uiso 1 1 calc R U . . .
C6 C 0.10051(18) 0.2396(4) 0.47475(16) 0.0174(6) Uani 1 1 d . . . . .
C1D C 0.31727(17) 0.2826(4) 0.68736(15) 0.0169(6) Uani 1 1 d . . . . .
C13 C 0.09711(17) 0.0062(4) 0.62322(16) 0.0159(6) Uani 1 1 d . . . . .
C9 C -0.02039(18) 0.0090(4) 0.67193(16) 0.0186(7) Uani 1 1 d . . . . .
H9 H -0.072034 0.047426 0.672256 0.022 Uiso 1 1 calc R U . . .
C4 C 0.07866(18) 0.3924(4) 0.37358(17) 0.0200(7) Uani 1 1 d . . . . .
H4 H 0.047091 0.463237 0.342360 0.024 Uiso 1 1 calc R U . . .
N7D N 0.46252(18) 0.6517(5) 0.40700(17) 0.0346(8) Uani 1 1 d . . . . .
N8D N 0.28491(18) 0.8946(5) 0.28125(16) 0.0317(7) Uani 1 1 d . . . . .
C1 C 0.17576(17) 0.1859(4) 0.46713(15) 0.0156(6) Uani 1 1 d . . . . .
C11 C 0.09332(19) -0.1579(4) 0.71889(17) 0.0219(7) Uani 1 1 d . . . . .
H11 H 0.117321 -0.234630 0.751836 0.026 Uiso 1 1 calc R U . . .
C5D C 0.32198(18) 0.6672(4) 0.43023(16) 0.0171(6) Uani 1 1 d . . . . .
C3D C 0.17887(18) 0.3994(4) 0.66842(17) 0.0191(7) Uani 1 1 d . . . . .
C3 C 0.15205(19) 0.3389(4) 0.36373(16) 0.0212(7) Uani 1 1 d . . . . .
H3 H 0.169622 0.371854 0.325027 0.025 Uiso 1 1 calc R U . . .
C2 C 0.19993(18) 0.2383(4) 0.40958(16) 0.0200(7) Uani 1 1 d . . . . .
H2 H 0.249778 0.204573 0.401818 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4827(2) -0.2225(5) 0.68834(18) 0.0273(8) Uani 1 1 d . . . . .
H17 H 0.509974 -0.272219 0.727537 0.033 Uiso 1 1 calc R U . . .
C6D C 0.25976(17) 0.7499(4) 0.38680(15) 0.0168(6) Uani 1 1 d . . . . .
C18 C 0.4051(2) -0.1829(5) 0.68158(17) 0.0229(7) Uani 1 1 d . . . . .
H18 H 0.377949 -0.207117 0.716060 0.027 Uiso 1 1 calc R U . . .
C10 C 0.01756(18) -0.1008(5) 0.71923(17) 0.0216(7) Uani 1 1 d . . . . .
H10 H -0.008587 -0.138424 0.752821 0.026 Uiso 1 1 calc R U . . .
C4D C 0.31009(18) 0.1755(5) 0.74282(17) 0.0214(7) Uani 1 1 d . . . . .
C8D C 0.40085(19) 0.6566(5) 0.41744(17) 0.0237(7) Uani 1 1 d . . . . .
C14 C 0.40182(19) -0.0682(4) 0.57564(17) 0.0197(7) Uani 1 1 d . . . . .
C7D C 0.27149(18) 0.8302(5) 0.32712(17) 0.0221(7) Uani 1 1 d . . . . .
C16 C 0.5211(2) -0.1882(6) 0.6362(2) 0.0329(9) Uani 1 1 d . . . . .
H16 H 0.574571 -0.217192 0.639238 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4807(2) -0.1125(5) 0.58098(19) 0.0280(8) Uani 1 1 d . . . . .
H15 H 0.506555 -0.089682 0.545598 0.034 Uiso 1 1 calc R 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
Pt1 S2 2.2473(7) . ?
Pt1 O1 2.083(2) . ?
Pt1 N1 2.054(3) . ?
Pt1 C1 1.993(3) . ?
Se1D N2D 1.801(3) . ?
Se1D N1D 1.792(3) . ?
Se2D N6D 1.795(3) . ?
Se2D N5D 1.789(3) . ?
S2 C14 1.736(3) . ?
S1 C7 1.725(3) . ?
S1 C8 1.741(3) . ?
O1 N2 1.354(3) . ?
N6D C6D 1.310(4) . ?
N1 C7 1.320(4) . ?
N1 C13 1.395(4) . ?
N2D C2D 1.311(4) . ?
N2 C18 1.353(4) . ?
N2 C14 1.347(4) . ?
N5D C5D 1.304(4) . ?
N1D C1D 1.313(4) . ?
N4D C4D 1.140(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C5 C4 1.384(5) . ?
C2D C1D 1.428(5) . ?
C2D C3D 1.448(4) . ?
N3D C3D 1.143(5) . ?
C7 C6 1.447(4) . ?
C8 C13 1.405(4) . ?
C8 C9 1.398(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(5) . ?
C12 C11 1.387(5) . ?
C6 C1 1.414(4) . ?
C1D C4D 1.452(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.396(5) . ?
N7D C8D 1.136(5) . ?
N8D C7D 1.143(5) . ?
C1 C2 1.404(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.395(5) . ?
C5D C6D 1.433(4) . ?
C5D C8D 1.450(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(5) . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.368(5) . ?
C17 C16 1.403(6) . ?
C6D C7D 1.442(5) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C14 C15 1.402(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.369(5) . ?
C15 H15 0.9500 . ?

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
O1 Pt1 S2 85.22(6) . . ?
N1 Pt1 S2 177.53(8) . . ?
N1 Pt1 O1 96.18(10) . . ?
C1 Pt1 S2 97.84(9) . . ?
C1 Pt1 O1 175.21(11) . . ?
C1 Pt1 N1 80.64(12) . . ?
N1D Se1D N2D 92.81(12) . . ?
N5D Se2D N6D 93.17(12) . . ?
C14 S2 Pt1 98.46(11) . . ?
C7 S1 C8 89.95(15) . . ?
N2 O1 Pt1 115.14(18) . . ?
C6D N6D Se2D 106.6(2) . . ?
C7 N1 Pt1 113.6(2) . . ?
C7 N1 C13 112.5(3) . . ?
C13 N1 Pt1 133.9(2) . . ?
C2D N2D Se1D 106.9(2) . . ?
C18 N2 O1 115.3(3) . . ?
C14 N2 O1 121.5(3) . . ?
C14 N2 C18 123.2(3) . . ?
C5D N5D Se2D 107.0(2) . . ?
C1D N1D Se1D 107.1(2) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(3) . . ?
N2D C2D C1D 116.5(3) . . ?
N2D C2D C3D 119.2(3) . . ?
C1D C2D C3D 124.2(3) . . ?
N1 C7 S1 114.5(2) . . ?
N1 C7 C6 117.9(3) . . ?
C6 C7 S1 127.5(2) . . ?
C13 C8 S1 110.0(2) . . ?
C9 C8 S1 128.3(2) . . ?
C9 C8 C13 121.7(3) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.0(3) . . ?
C5 C6 C7 123.7(3) . . ?
C5 C6 C1 123.2(3) . . ?
C1 C6 C7 113.0(3) . . ?
N1D C1D C2D 116.6(3) . . ?
N1D C1D C4D 118.8(3) . . ?
C2D C1D C4D 124.6(3) . . ?
N1 C13 C8 112.9(3) . . ?
C12 C13 N1 126.8(3) . . ?
C12 C13 C8 120.2(3) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 H9 121.4 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C6 C1 Pt1 114.6(2) . . ?
C2 C1 Pt1 129.3(2) . . ?
C2 C1 C6 116.1(3) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
N5D C5D C6D 116.7(3) . . ?
N5D C5D C8D 120.5(3) . . ?
C6D C5D C8D 122.8(3) . . ?
N3D C3D C2D 179.5(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.7(3) . . ?
C16 C17 H17 120.7 . . ?
N6D C6D C5D 116.5(3) . . ?
N6D C6D C7D 121.3(3) . . ?
C5D C6D C7D 122.1(3) . . ?
N2 C18 C17 120.4(3) . . ?
N2 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
N4D C4D C1D 178.1(3) . . ?
N7D C8D C5D 178.6(4) . . ?
N2 C14 S2 119.6(2) . . ?
N2 C14 C15 117.1(3) . . ?
C15 C14 S2 123.3(3) . . ?
N8D C7D C6D 176.3(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.4 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?

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
Pt1 S2 C14 N2 -1.6(3) . . . . ?
Pt1 S2 C14 C15 179.3(3) . . . . ?
Pt1 O1 N2 C18 176.1(2) . . . . ?
Pt1 O1 N2 C14 -3.3(4) . . . . ?
Pt1 N1 C7 S1 -178.95(14) . . . . ?
Pt1 N1 C7 C6 3.8(4) . . . . ?
Pt1 N1 C13 C8 178.9(2) . . . . ?
Pt1 N1 C13 C12 -1.8(5) . . . . ?
Pt1 C1 C2 C3 -177.7(3) . . . . ?
Se1D N2D C2D C1D 0.6(3) . . . . ?
Se1D N2D C2D C3D -179.8(2) . . . . ?
Se1D N1D C1D C2D -2.0(3) . . . . ?
Se1D N1D C1D C4D 177.9(2) . . . . ?
Se2D N6D C6D C5D 1.0(3) . . . . ?
Se2D N6D C6D C7D -177.2(3) . . . . ?
Se2D N5D C5D C6D -1.0(4) . . . . ?
Se2D N5D C5D C8D 177.7(3) . . . . ?
S2 C14 C15 C16 176.6(3) . . . . ?
S1 C7 C6 C5 1.1(5) . . . . ?
S1 C7 C6 C1 -175.9(2) . . . . ?
S1 C8 C13 N1 0.3(3) . . . . ?
S1 C8 C13 C12 -179.0(3) . . . . ?
S1 C8 C9 C10 179.0(3) . . . . ?
O1 N2 C18 C17 179.2(3) . . . . ?
O1 N2 C14 S2 3.4(4) . . . . ?
O1 N2 C14 C15 -177.4(3) . . . . ?
N6D Se2D N5D C5D 1.3(2) . . . . ?
N1 C7 C6 C5 178.0(3) . . . . ?
N1 C7 C6 C1 0.9(4) . . . . ?
N2D Se1D N1D C1D 2.0(2) . . . . ?
N2D C2D C1D N1D 1.0(4) . . . . ?
N2D C2D C1D C4D -179.0(3) . . . . ?
N2 C14 C15 C16 -2.6(6) . . . . ?
N5D Se2D N6D C6D -1.3(2) . . . . ?
N5D C5D C6D N6D 0.0(4) . . . . ?
N5D C5D C6D C7D 178.2(3) . . . . ?
N1D Se1D N2D C2D -1.5(2) . . . . ?
C5 C6 C1 Pt1 177.6(2) . . . . ?
C5 C6 C1 C2 -1.1(5) . . . . ?
C5 C4 C3 C2 -1.5(5) . . . . ?
C7 S1 C8 C13 0.1(2) . . . . ?
C7 S1 C8 C9 -179.5(3) . . . . ?
C7 N1 C13 C8 -0.7(4) . . . . ?
C7 N1 C13 C12 178.6(3) . . . . ?
C7 C6 C1 Pt1 -5.4(4) . . . . ?
C7 C6 C1 C2 175.9(3) . . . . ?
C8 S1 C7 N1 -0.5(3) . . . . ?
C8 S1 C7 C6 176.4(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C12 C11 C10 C9 0.9(5) . . . . ?
C6 C5 C4 C3 1.1(5) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C13 N1 C7 S1 0.8(3) . . . . ?
C13 N1 C7 C6 -176.5(3) . . . . ?
C13 C8 C9 C10 -0.6(5) . . . . ?
C13 C12 C11 C10 -0.8(5) . . . . ?
C9 C8 C13 N1 180.0(3) . . . . ?
C9 C8 C13 C12 0.7(5) . . . . ?
C4 C5 C6 C7 -176.5(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
C11 C12 C13 N1 -179.1(3) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C3D C2D C1D N1D -178.5(3) . . . . ?
C3D C2D C1D C4D 1.5(5) . . . . ?
C17 C16 C15 C14 0.2(6) . . . . ?
C18 N2 C14 S2 -176.1(3) . . . . ?
C18 N2 C14 C15 3.1(5) . . . . ?
C18 C17 C16 C15 1.6(6) . . . . ?
C8D C5D C6D N6D -178.7(3) . . . . ?
C8D C5D C6D C7D -0.5(5) . . . . ?
C14 N2 C18 C17 -1.3(5) . . . . ?
C16 C17 C18 N2 -1.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.696
# start Validation Reply Form
_vrf_PLAT430_20636_kea-297_1_auto 
;
PROBLEM: Short Inter D...A Contact  Se1D     ..N5D      .       2.81 Ang.  
RESPONSE: Conditioned by chalcogen bonding.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# 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_19254_kea_239_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2218817'
loop_
_audit_author_name
_audit_author_address
'Eugene Katlenok'
;SPbSU
Russia
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 N6 Pt2 S4, 3(C4 N4 Se), C H2 Cl2'
_chemical_formula_sum            'C47 H28 Cl2 N18 Pt2 S4 Se3'
_chemical_formula_weight         1671.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.95820(10)
_cell_length_b                   26.3182(2)
_cell_length_c                   20.9412(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.3630(10)
_cell_angle_gamma                90
_cell_volume                     5454.50(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.6130
_cell_measurement_theta_min      2.6950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.970
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  11.00   0.50    3.50    --  -39.58  93.00-179.00  120
  2  ω     13.00  56.00   0.50    3.50    --   39.58 -93.00  68.00   86
  3  ω     96.00 129.00   0.50   19.00    --  100.00  93.00-179.00   66
  4  ω     31.00  89.00   0.50   19.00    --  100.00 -93.00  68.00  116
  5  ω    -60.00 -34.00   0.50    3.50    --  -39.58 138.00  30.00   52
  6  ω     18.00  64.00   0.50    3.50    --   39.58  65.00-180.00   92
  7  ω     68.00 104.00   0.50    3.50    --   39.58  65.00-180.00   72
  8  ω    -26.00  51.00   0.50    3.50    --   39.58 -32.00   0.00  154
  9  ω     22.00 101.00   0.50    3.50    --   39.58  54.00 150.00  158
 10  ω     22.00  89.00   0.50    3.50    --   39.58  54.00  30.00  134
 11  ω     18.00  66.00   0.50    3.50    --   39.58  65.00 -30.00   96
 12  ω     71.00 103.00   0.50    3.50    --   39.58  65.00 -30.00   64
 13  ω    -18.00  66.00   0.50    3.50    --   39.58 -89.00 120.00  168
 14  ω     43.00 106.00   0.50    3.50    --   39.58  32.00 -60.00  126
 15  ω     35.00 109.00   0.50   19.00    --  100.00 -77.00  90.00  148
 16  ω     66.00  91.00   0.50   19.00    --  100.00   7.00-180.00   50
 17  ω     61.00 105.00   0.50   19.00    --  100.00 -77.00  30.00   88
 18  ω     86.00 157.00   0.50   19.00    --  100.00  45.00-180.00  142
 19  ω    112.00 157.00   0.50   19.00    --  100.00  61.00  90.00   90
 20  ω     32.00  92.00   0.50   19.00    --  100.00 -30.00   0.00  120
 21  ω    119.00 156.00   0.50   19.00    --  100.00  53.00-120.00   74
 22  ω     29.00  88.00   0.50   19.00    --  100.00 -22.00  60.00  118
 23  ω     95.00 134.00   0.50   19.00    --  100.00  22.00 -60.00   78
 24  ω     33.00 111.00   0.50   19.00    --  100.00 -30.00 -90.00  156
 25  ω     91.00 116.00   0.50   19.00    --  100.00 -45.00  90.00   50
 26  ω     85.00 111.00   0.50   19.00    --  100.00  61.00 -60.00   52
 27  ω     77.00 113.00   0.50   19.00    --  100.00  69.00  30.00   72
 28  ω    123.00 148.00   0.50   19.00    --  100.00  69.00  30.00   50
 29  ω     65.00  96.00   0.50   19.00    --  100.00 -93.00  90.00   62
 30  ω     92.00 144.00   0.50   19.00    --  100.00   7.00-180.00  104
 31  ω     37.00  85.00   0.50   19.00    --  100.00 -45.00  90.00   96
 32  ω    115.00 144.00   0.50   19.00    --  100.00  30.00   0.00   58
 33  ω     60.00 109.00   0.50   19.00    --  100.00 -61.00  90.00   98
 34  ω     41.00  95.00   0.50   19.00    --  100.00 -86.00 -90.00  108
 35  ω     55.00 125.00   0.50   19.00    --  100.00 -86.00 -60.00  140
 36  ω     77.00 125.00   0.50   19.00    --  100.00  69.00 120.00   96
 37  ω    118.00 144.00   0.50   19.00    --  100.00  37.00  30.00   52
 38  ω     74.00  99.00   0.50   19.00    --  100.00 -61.00-180.00   50
 39  ω     40.00  76.00   0.50   19.00    --  100.00 -53.00  60.00   72
 40  ω     45.00  70.00   0.50   19.00    --  100.00 -30.00  30.00   50
 41  ω     79.00 113.00   0.50   19.00    --  100.00  69.00-180.00   68
 42  ω     85.00 118.00   0.50   19.00    --  100.00  77.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19222
_reflns_number_total             22131
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.406
_refine_diff_density_min         -3.557
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         22131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1095P)²+14.7841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.75085
 0.24915
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C30(H30), C2(H2), C5(H5), C34(H34), C18(H18), C12(H12), C15(H15),
 C24(H24), C9(H9), C33(H33), C16(H16), C17(H17), C11(H11), C10(H10), C3(H3),
 C29(H29), C4(H4), C23(H23), C22(H22)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C28(H28A,H28B,H28C)
;
_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
Pt2 Pt 0.79284(3) 0.61633(2) 0.22644(2) 0.02226(12) Uani 1 1 d . . . . .
Pt1 Pt 0.49893(3) 0.62238(2) 0.23199(2) 0.02322(12) Uani 1 1 d . . . . .
Se2D Se 0.85681(9) 0.40365(3) 0.75514(4) 0.0245(2) Uani 1 1 d . . . . .
Se3D Se 0.94558(9) 0.46698(3) 0.91868(4) 0.0267(2) Uani 1 1 d . . . . .
Se1D Se 0.77177(11) 0.33928(4) 0.59363(4) 0.0322(2) Uani 1 1 d . . . . .
S4 S 0.7485(2) 0.62375(8) 0.11690(10) 0.0280(4) Uani 1 1 d . . . . .
S3 S 0.5351(2) 0.69686(8) 0.28754(10) 0.0282(4) Uani 1 1 d . . . . .
S2 S 0.8660(2) 0.54067(9) 0.41927(10) 0.0323(5) Uani 1 1 d . . . . .
S1 S 0.4422(2) 0.45488(8) 0.19928(11) 0.0315(5) Uani 1 1 d . . . . .
Cl2S Cl 0.7427(5) 0.3913(2) 0.4452(2) 0.0979(16) Uani 1 1 d . . . . .
Cl1S Cl 0.4708(7) 0.35094(19) 0.3994(3) 0.123(2) Uani 1 1 d . . . . .
N1 N 0.4562(7) 0.5522(3) 0.1891(3) 0.0255(14) Uani 1 1 d . . . . .
N2 N 0.8426(7) 0.6034(3) 0.3244(3) 0.0222(13) Uani 1 1 d . . . . .
N5 N 0.7758(7) 0.6953(3) 0.2323(3) 0.0255(14) Uani 1 1 d . . . . .
N9D N 0.9132(8) 0.4033(3) 0.8902(3) 0.0288(16) Uani 1 1 d . . . . .
N6D N 0.8626(7) 0.4687(3) 0.7816(4) 0.0283(15) Uani 1 1 d . . . . .
N3 N 0.5093(7) 0.6643(3) 0.1472(4) 0.0293(16) Uani 1 1 d . . . . .
N5D N 0.8364(7) 0.4213(3) 0.6725(3) 0.0274(15) Uani 1 1 d . . . . .
N2D N 0.8038(8) 0.3134(3) 0.6734(4) 0.0301(16) Uani 1 1 d . . . . .
C1 C 0.5035(8) 0.5797(3) 0.3123(4) 0.0264(17) Uani 1 1 d . . . . .
N6 N 0.7087(9) 0.7711(3) 0.2594(4) 0.0374(18) Uani 1 1 d . . . . .
C20 C 0.8415(9) 0.5543(3) 0.3385(4) 0.0271(17) Uani 1 1 d . . . . .
C26 C 0.8644(9) 0.6339(4) 0.3792(4) 0.0298(18) Uani 1 1 d . . . . .
C6 C 0.4918(9) 0.5266(4) 0.2991(4) 0.0288(18) Uani 1 1 d . . . . .
C14 C 0.8026(8) 0.5403(3) 0.2252(4) 0.0255(17) Uani 1 1 d . . . . .
N10D N 0.9938(8) 0.4459(3) 0.9997(3) 0.0313(16) Uani 1 1 d . . . . .
N4 N 0.5751(8) 0.6949(3) 0.0587(4) 0.0323(16) Uani 1 1 d . . . . .
C27 C 0.6769(9) 0.7214(3) 0.2578(4) 0.0283(18) Uani 1 1 d . . . . .
C7 C 0.4669(9) 0.5143(3) 0.2317(4) 0.0278(18) Uani 1 1 d . . . . .
C5D C 0.8329(9) 0.4721(3) 0.6689(4) 0.0281(18) Uani 1 1 d . . . . .
C19 C 0.8247(8) 0.5173(3) 0.2873(4) 0.0261(17) Uani 1 1 d . . . . .
N7D N 0.8078(10) 0.5204(4) 0.5619(4) 0.047(2) Uani 1 1 d . . . . .
C13 C 0.4212(9) 0.5351(4) 0.1268(4) 0.0305(19) Uani 1 1 d . . . . .
C9D C 0.9415(10) 0.3723(4) 0.9400(4) 0.0307(19) Uani 1 1 d . . . . .
C25 C 0.8789(9) 0.6862(4) 0.3819(4) 0.0293(18) Uani 1 1 d . . . . .
H25 H 0.871884 0.705785 0.343533 0.035 Uiso 1 1 calc R U . . .
C6D C 0.8489(8) 0.4975(3) 0.7298(4) 0.0248(17) Uani 1 1 d . . . . .
C30 C 0.8687(10) 0.7311(3) 0.2166(5) 0.0319(19) Uani 1 1 d . . . . .
H30 H 0.947896 0.723875 0.196724 0.038 Uiso 1 1 calc R U . . .
C2D C 0.7746(9) 0.2652(4) 0.6700(4) 0.0308(19) Uani 1 1 d . . . . .
C2 C 0.5246(10) 0.5941(4) 0.3764(4) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.535764 0.629049 0.387210 0.042 Uiso 1 1 calc R U . . .
N1D N 0.7184(9) 0.2790(3) 0.5604(4) 0.040(2) Uani 1 1 d . . . . .
N11D N 0.9156(10) 0.2752(4) 0.9255(5) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.4995(9) 0.4910(4) 0.3487(5) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.491723 0.455728 0.339157 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4139(10) 0.6994(4) 0.1212(5) 0.0319(19) Uani 1 1 d . . . . .
H34 H 0.333660 0.708770 0.138970 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8294(9) 0.4650(4) 0.2966(5) 0.0319(19) Uani 1 1 d . . . . .
H18 H 0.842194 0.451293 0.338832 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6062(9) 0.6622(3) 0.1080(4) 0.0281(18) Uani 1 1 d . . . . .
C12 C 0.3930(9) 0.5634(4) 0.0708(4) 0.0283(18) Uani 1 1 d . . . . .
H12 H 0.402294 0.599360 0.071982 0.034 Uiso 1 1 calc R U . . .
C7D C 0.8179(9) 0.4981(4) 0.6088(5) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.7864(9) 0.5061(4) 0.1739(4) 0.0298(18) Uani 1 1 d . . . . .
H15 H 0.768905 0.519133 0.131551 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9037(10) 0.7096(4) 0.4412(4) 0.036(2) Uani 1 1 d . . . . .
H24 H 0.913894 0.745425 0.443573 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4075(9) 0.4815(4) 0.1236(4) 0.0298(18) Uani 1 1 d . . . . .
N8D N 0.8471(11) 0.5951(3) 0.7347(5) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.3670(9) 0.4565(4) 0.0662(5) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.359178 0.420507 0.064382 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4551(11) 0.7179(4) 0.0663(5) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.409193 0.742265 0.038327 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8798(10) 0.6054(4) 0.4359(4) 0.0324(19) Uani 1 1 d . . . . .
N4D N 0.7946(11) 0.2080(4) 0.7711(5) 0.051(2) Uani 1 1 d . . . . .
C8D C 0.8477(10) 0.5520(4) 0.7340(5) 0.036(2) Uani 1 1 d . . . . .
C10D C 0.9861(10) 0.3959(4) 1.0008(4) 0.0319(19) Uani 1 1 d . . . . .
C11D C 0.9269(10) 0.3183(4) 0.9318(5) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.7946(9) 0.4540(4) 0.1822(4) 0.0311(19) Uani 1 1 d . . . . .
H16 H 0.786010 0.432318 0.145734 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8153(10) 0.4331(4) 0.2437(5) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.819675 0.397318 0.249186 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3517(9) 0.5392(4) 0.0138(5) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.331836 0.558561 -0.024365 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3385(9) 0.4862(4) 0.0114(4) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.309447 0.470272 -0.028465 0.041 Uiso 1 1 calc R U . . .
C4D C 0.7871(11) 0.2339(4) 0.7269(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.5296(11) 0.5581(4) 0.4248(5) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.541017 0.568917 0.468363 0.048 Uiso 1 1 calc R U . . .
C29 C 0.8299(11) 0.7775(4) 0.2337(5) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.876326 0.808621 0.229084 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5185(10) 0.5072(4) 0.4113(5) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.523864 0.483205 0.445285 0.047 Uiso 1 1 calc R U . . .
C1D C 0.7282(11) 0.2459(4) 0.6077(5) 0.040(2) Uani 1 1 d . . . . .
N3D N 0.6495(17) 0.1531(4) 0.5870(7) 0.091(5) Uani 1 1 d . . . . .
N12D N 1.0501(16) 0.3434(4) 1.1028(5) 0.071(4) Uani 1 1 d . . . . .
C12D C 1.0224(14) 0.3677(4) 1.0584(5) 0.047(3) Uani 1 1 d . . . . .
C23 C 0.9138(13) 0.6808(4) 0.4977(5) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.928585 0.697540 0.538042 0.056 Uiso 1 1 calc R U . . .
C32 C 0.6608(12) 0.7051(5) 0.0076(5) 0.047(3) Uani 1 1 d . . . . .
H32A H 0.753757 0.711255 0.026619 0.070 Uiso 1 1 calc R U . . .
H32B H 0.626964 0.735211 -0.016709 0.070 Uiso 1 1 calc R U . . .
H32C H 0.658910 0.675816 -0.021357 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6276(12) 0.8113(4) 0.2843(7) 0.053(3) Uani 1 1 d . . . . .
H28A H 0.533849 0.808492 0.264635 0.080 Uiso 1 1 calc R U . . .
H28B H 0.663969 0.844545 0.273810 0.080 Uiso 1 1 calc R U . . .
H28C H 0.630496 0.807950 0.330992 0.080 Uiso 1 1 calc R U . . .
C22 C 0.9028(13) 0.6288(4) 0.4960(5) 0.044(3) Uani 1 1 d . . . . .
H22 H 0.910629 0.609432 0.534518 0.053 Uiso 1 1 calc R U . . .
C3D C 0.6856(16) 0.1932(5) 0.5961(6) 0.063(4) Uani 1 1 d . . . . .
C1S C 0.641(4) 0.3482(6) 0.3884(14) 0.22(2) Uani 1 1 d . . . . .
H1SA H 0.652227 0.358095 0.343704 0.261 Uiso 1 1 calc R U . . .
H1SB H 0.673576 0.312918 0.395097 0.261 Uiso 1 1 calc R 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
Pt2 Pt1 2.9462(5) . ?
Pt2 S4 2.296(2) . ?
Pt2 N2 2.084(7) . ?
Pt2 N5 2.089(7) . ?
Pt2 C14 2.005(8) . ?
Pt1 S3 2.287(2) . ?
Pt1 N1 2.076(7) . ?
Pt1 N3 2.103(8) . ?
Pt1 C1 2.019(8) . ?
Se2D N6D 1.798(8) . ?
Se2D N5D 1.781(7) . ?
Se3D N9D 1.796(8) . ?
Se3D N10D 1.799(7) . ?
Se1D N2D 1.799(8) . ?
Se1D N1D 1.788(9) . ?
S4 C31 1.734(10) . ?
S3 C27 1.730(9) . ?
S2 C20 1.721(9) . ?
S2 C21 1.740(10) . ?
S1 C7 1.712(9) . ?
S1 C8 1.732(10) . ?
Cl2S C1S 1.86(4) . ?
Cl1S C1S 1.73(3) . ?
N1 C7 1.336(11) . ?
N1 C13 1.388(12) . ?
N2 C20 1.324(11) . ?
N2 C26 1.398(11) . ?
N5 C27 1.358(11) . ?
N5 C30 1.387(11) . ?
N9D C9D 1.330(12) . ?
N6D C6D 1.319(11) . ?
N3 C34 1.392(12) . ?
N3 C31 1.336(12) . ?
N5D C5D 1.338(12) . ?
N2D C2D 1.303(12) . ?
C1 C6 1.427(13) . ?
C1 C2 1.389(13) . ?
N6 C27 1.348(12) . ?
N6 C29 1.385(13) . ?
N6 C28 1.461(12) . ?
C20 C19 1.445(12) . ?
C26 C25 1.386(13) . ?
C26 C21 1.399(13) . ?
C6 C7 1.442(13) . ?
C6 C5 1.394(13) . ?
C14 C19 1.428(12) . ?
C14 C15 1.397(12) . ?
N10D C10D 1.319(13) . ?
N4 C31 1.354(11) . ?
N4 C33 1.365(13) . ?
N4 C32 1.465(12) . ?
C5D C6D 1.433(12) . ?
C5D C7D 1.424(13) . ?
C19 C18 1.390(13) . ?
N7D C7D 1.140(13) . ?
C13 C12 1.391(13) . ?
C13 C8 1.418(13) . ?
C9D C10D 1.442(13) . ?
C9D C11D 1.436(13) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(13) . ?
C6D C8D 1.438(13) . ?
C30 H30 0.9500 . ?
C30 C29 1.343(14) . ?
C2D C4D 1.441(14) . ?
C2D C1D 1.428(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(14) . ?
N1D C1D 1.316(14) . ?
N11D C11D 1.146(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(14) . ?
C34 H34 0.9500 . ?
C34 C33 1.355(14) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.400(15) . ?
C8 C9 1.391(13) . ?
N8D C8D 1.136(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(14) . ?
C33 H33 0.9500 . ?
C21 C22 1.399(14) . ?
N4D C4D 1.146(14) . ?
C10D C12D 1.427(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(14) . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.400(15) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.371(16) . ?
C29 H29 0.9500 . ?
C4 H4 0.9500 . ?
C1D C3D 1.462(16) . ?
N3D C3D 1.124(17) . ?
N12D C12D 1.137(15) . ?
C23 H23 0.9500 . ?
C23 C22 1.371(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 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
S4 Pt2 Pt1 87.31(6) . . ?
N2 Pt2 Pt1 95.66(18) . . ?
N2 Pt2 S4 174.7(2) . . ?
N2 Pt2 N5 96.7(3) . . ?
N5 Pt2 Pt1 81.7(2) . . ?
N5 Pt2 S4 88.0(2) . . ?
C14 Pt2 Pt1 96.0(2) . . ?
C14 Pt2 S4 94.4(3) . . ?
C14 Pt2 N2 80.9(3) . . ?
C14 Pt2 N5 176.6(3) . . ?
S3 Pt1 Pt2 88.01(5) . . ?
N1 Pt1 Pt2 95.27(19) . . ?
N1 Pt1 S3 174.3(2) . . ?
N1 Pt1 N3 97.4(3) . . ?
N3 Pt1 Pt2 81.5(2) . . ?
N3 Pt1 S3 87.7(2) . . ?
C1 Pt1 Pt2 94.1(2) . . ?
C1 Pt1 S3 93.7(3) . . ?
C1 Pt1 N1 81.4(3) . . ?
C1 Pt1 N3 175.4(3) . . ?
N5D Se2D N6D 92.7(3) . . ?
N9D Se3D N10D 92.6(4) . . ?
N1D Se1D N2D 92.3(4) . . ?
C31 S4 Pt2 102.8(3) . . ?
C27 S3 Pt1 103.0(3) . . ?
C20 S2 C21 89.5(4) . . ?
C7 S1 C8 90.0(4) . . ?
C7 N1 Pt1 112.1(6) . . ?
C7 N1 C13 112.2(8) . . ?
C13 N1 Pt1 135.6(6) . . ?
C20 N2 Pt2 111.8(6) . . ?
C20 N2 C26 112.4(7) . . ?
C26 N2 Pt2 135.4(6) . . ?
C27 N5 Pt2 126.4(6) . . ?
C27 N5 C30 106.4(7) . . ?
C30 N5 Pt2 127.0(6) . . ?
C9D N9D Se3D 107.3(6) . . ?
C6D N6D Se2D 107.2(6) . . ?
C34 N3 Pt1 125.7(6) . . ?
C31 N3 Pt1 127.1(6) . . ?
C31 N3 C34 107.2(7) . . ?
C5D N5D Se2D 108.4(6) . . ?
C2D N2D Se1D 107.6(6) . . ?
C6 C1 Pt1 113.0(6) . . ?
C2 C1 Pt1 129.8(7) . . ?
C2 C1 C6 117.1(8) . . ?
C27 N6 C29 108.7(8) . . ?
C27 N6 C28 125.1(8) . . ?
C29 N6 C28 126.2(9) . . ?
N2 C20 S2 114.8(7) . . ?
N2 C20 C19 119.7(8) . . ?
C19 C20 S2 125.5(7) . . ?
N2 C26 C21 112.4(8) . . ?
C25 C26 N2 127.6(8) . . ?
C25 C26 C21 119.9(8) . . ?
C1 C6 C7 114.2(8) . . ?
C5 C6 C1 121.2(9) . . ?
C5 C6 C7 124.5(9) . . ?
C19 C14 Pt2 114.5(6) . . ?
C15 C14 Pt2 130.7(7) . . ?
C15 C14 C19 114.8(8) . . ?
C10D N10D Se3D 108.4(6) . . ?
C31 N4 C33 108.8(8) . . ?
C31 N4 C32 124.9(8) . . ?
C33 N4 C32 126.2(8) . . ?
N5 C27 S3 127.6(7) . . ?
N6 C27 S3 123.5(7) . . ?
N6 C27 N5 108.9(8) . . ?
N1 C7 S1 114.8(7) . . ?
N1 C7 C6 118.7(8) . . ?
C6 C7 S1 126.5(7) . . ?
N5D C5D C6D 114.5(8) . . ?
N5D C5D C7D 122.0(9) . . ?
C7D C5D C6D 123.5(8) . . ?
C14 C19 C20 112.5(8) . . ?
C18 C19 C20 124.3(8) . . ?
C18 C19 C14 123.2(8) . . ?
N1 C13 C12 128.5(9) . . ?
N1 C13 C8 112.4(8) . . ?
C12 C13 C8 119.0(9) . . ?
N9D C9D C10D 116.5(8) . . ?
N9D C9D C11D 120.3(8) . . ?
C11D C9D C10D 123.2(9) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.1(9) . . ?
C24 C25 H25 120.5 . . ?
N6D C6D C5D 117.1(8) . . ?
N6D C6D C8D 121.6(8) . . ?
C5D C6D C8D 121.3(8) . . ?
N5 C30 H30 125.2 . . ?
C29 C30 N5 109.6(8) . . ?
C29 C30 H30 125.2 . . ?
N2D C2D C4D 120.8(8) . . ?
N2D C2D C1D 116.4(9) . . ?
C1D C2D C4D 122.8(9) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(10) . . ?
C3 C2 H2 119.7 . . ?
C1D N1D Se1D 107.6(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(9) . . ?
C4 C5 H5 120.3 . . ?
N3 C34 H34 125.9 . . ?
C33 C34 N3 108.2(9) . . ?
C33 C34 H34 125.9 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.2(9) . . ?
C17 C18 H18 120.4 . . ?
N3 C31 S4 126.6(6) . . ?
N3 C31 N4 108.8(8) . . ?
N4 C31 S4 124.6(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 H12 120.2 . . ?
N7D C7D C5D 177.6(12) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.8(9) . . ?
C16 C15 H15 118.6 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.5(9) . . ?
C23 C24 H24 119.7 . . ?
C13 C8 S1 110.5(7) . . ?
C9 C8 S1 127.6(8) . . ?
C9 C8 C13 121.9(9) . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(9) . . ?
C10 C9 H9 121.3 . . ?
N4 C33 H33 126.5 . . ?
C34 C33 N4 106.9(9) . . ?
C34 C33 H33 126.5 . . ?
C26 C21 S2 110.9(7) . . ?
C26 C21 C22 121.3(9) . . ?
C22 C21 S2 127.9(8) . . ?
N8D C8D C6D 177.1(12) . . ?
N10D C10D C9D 115.2(8) . . ?
N10D C10D C12D 121.6(9) . . ?
C12D C10D C9D 123.2(9) . . ?
N11D C11D C9D 179.7(13) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(9) . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.5(9) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.7(9) . . ?
C10 C11 H11 119.6 . . ?
C9 C10 C11 121.4(9) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N4D C4D C2D 178.0(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(10) . . ?
C4 C3 H3 119.3 . . ?
N6 C29 H29 126.8 . . ?
C30 C29 N6 106.4(9) . . ?
C30 C29 H29 126.8 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 H4 119.9 . . ?
C2D C1D C3D 123.2(10) . . ?
N1D C1D C2D 116.1(9) . . ?
N1D C1D C3D 120.5(9) . . ?
N12D C12D C10D 177.0(12) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.3(9) . . ?
C22 C23 H23 119.3 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 117.9(9) . . ?
C23 C22 H22 121.0 . . ?
N3D C3D C1D 178.2(18) . . ?
Cl2S C1S H1SA 109.4 . . ?
Cl2S C1S H1SB 109.4 . . ?
Cl1S C1S Cl2S 111.2(9) . . ?
Cl1S C1S H1SA 109.4 . . ?
Cl1S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt2 S4 C31 N3 -31.0(9) . . . . ?
Pt2 S4 C31 N4 149.7(7) . . . . ?
Pt2 N2 C20 S2 -174.2(4) . . . . ?
Pt2 N2 C20 C19 7.6(10) . . . . ?
Pt2 N2 C26 C25 -11.1(14) . . . . ?
Pt2 N2 C26 C21 172.7(6) . . . . ?
Pt2 N5 C27 S3 -4.2(12) . . . . ?
Pt2 N5 C27 N6 173.1(6) . . . . ?
Pt2 N5 C30 C29 -172.8(7) . . . . ?
Pt2 C14 C19 C20 -2.6(9) . . . . ?
Pt2 C14 C19 C18 177.5(7) . . . . ?
Pt2 C14 C15 C16 -178.9(7) . . . . ?
Pt1 S3 C27 N5 -26.6(9) . . . . ?
Pt1 S3 C27 N6 156.5(8) . . . . ?
Pt1 N1 C7 S1 -176.5(4) . . . . ?
Pt1 N1 C7 C6 5.9(10) . . . . ?
Pt1 N1 C13 C12 -5.6(14) . . . . ?
Pt1 N1 C13 C8 177.8(6) . . . . ?
Pt1 N3 C34 C33 -179.2(7) . . . . ?
Pt1 N3 C31 S4 0.3(12) . . . . ?
Pt1 N3 C31 N4 179.7(6) . . . . ?
Pt1 C1 C6 C7 -5.3(10) . . . . ?
Pt1 C1 C6 C5 176.8(7) . . . . ?
Pt1 C1 C2 C3 -177.2(7) . . . . ?
Se2D N6D C6D C5D 0.3(9) . . . . ?
Se2D N6D C6D C8D 179.4(7) . . . . ?
Se2D N5D C5D C6D 1.2(9) . . . . ?
Se2D N5D C5D C7D 179.8(7) . . . . ?
Se3D N9D C9D C10D 0.9(10) . . . . ?
Se3D N9D C9D C11D -179.2(8) . . . . ?
Se3D N10D C10D C9D -0.8(11) . . . . ?
Se3D N10D C10D C12D 178.1(9) . . . . ?
Se1D N2D C2D C4D -178.6(7) . . . . ?
Se1D N2D C2D C1D 0.4(10) . . . . ?
Se1D N1D C1D C2D 0.6(12) . . . . ?
Se1D N1D C1D C3D 177.3(10) . . . . ?
S2 C20 C19 C14 178.4(6) . . . . ?
S2 C20 C19 C18 -1.6(13) . . . . ?
S2 C21 C22 C23 178.2(9) . . . . ?
S1 C8 C9 C10 176.9(7) . . . . ?
N1 C13 C12 C11 -175.9(8) . . . . ?
N1 C13 C8 S1 -1.0(9) . . . . ?
N1 C13 C8 C9 177.0(8) . . . . ?
N2 C20 C19 C14 -3.6(11) . . . . ?
N2 C20 C19 C18 176.4(8) . . . . ?
N2 C26 C25 C24 -178.3(8) . . . . ?
N2 C26 C21 S2 -0.2(10) . . . . ?
N2 C26 C21 C22 179.9(9) . . . . ?
N5 C30 C29 N6 -1.3(12) . . . . ?
N9D Se3D N10D C10D 1.1(7) . . . . ?
N9D C9D C10D N10D -0.1(13) . . . . ?
N9D C9D C10D C12D -178.9(10) . . . . ?
N6D Se2D N5D C5D -0.9(6) . . . . ?
N3 C34 C33 N4 -0.5(11) . . . . ?
N5D Se2D N6D C6D 0.3(6) . . . . ?
N5D C5D C6D N6D -1.1(12) . . . . ?
N5D C5D C6D C8D 179.9(8) . . . . ?
N2D Se1D N1D C1D -0.3(8) . . . . ?
N2D C2D C1D N1D -0.7(14) . . . . ?
N2D C2D C1D C3D -177.3(11) . . . . ?
C1 C6 C7 S1 -177.7(6) . . . . ?
C1 C6 C7 N1 -0.5(12) . . . . ?
C1 C6 C5 C4 0.1(14) . . . . ?
C1 C2 C3 C4 2.2(16) . . . . ?
C20 S2 C21 C26 0.3(7) . . . . ?
C20 S2 C21 C22 -179.8(11) . . . . ?
C20 N2 C26 C25 176.1(9) . . . . ?
C20 N2 C26 C21 -0.1(11) . . . . ?
C20 C19 C18 C17 -178.4(8) . . . . ?
C26 N2 C20 S2 0.3(9) . . . . ?
C26 N2 C20 C19 -177.9(7) . . . . ?
C26 C25 C24 C23 -0.1(15) . . . . ?
C26 C21 C22 C23 -1.9(17) . . . . ?
C6 C1 C2 C3 -2.0(14) . . . . ?
C6 C5 C4 C3 0.0(15) . . . . ?
C14 C19 C18 C17 1.5(14) . . . . ?
C14 C15 C16 C17 2.3(14) . . . . ?
N10D Se3D N9D C9D -1.1(6) . . . . ?
C27 N5 C30 C29 1.7(11) . . . . ?
C27 N6 C29 C30 0.4(12) . . . . ?
C7 S1 C8 C13 2.0(7) . . . . ?
C7 S1 C8 C9 -175.9(9) . . . . ?
C7 N1 C13 C12 175.6(9) . . . . ?
C7 N1 C13 C8 -0.9(10) . . . . ?
C7 C6 C5 C4 -177.5(9) . . . . ?
C19 C14 C15 C16 -1.7(13) . . . . ?
C19 C18 C17 C16 -1.0(14) . . . . ?
C13 N1 C7 S1 2.5(9) . . . . ?
C13 N1 C7 C6 -175.0(7) . . . . ?
C13 C12 C11 C10 -0.4(14) . . . . ?
C13 C8 C9 C10 -0.7(13) . . . . ?
C25 C26 C21 S2 -176.7(7) . . . . ?
C25 C26 C21 C22 3.4(15) . . . . ?
C25 C24 C23 C22 1.6(18) . . . . ?
C30 N5 C27 S3 -178.7(7) . . . . ?
C30 N5 C27 N6 -1.5(10) . . . . ?
C2 C1 C6 C7 178.7(8) . . . . ?
C2 C1 C6 C5 0.8(13) . . . . ?
C2 C3 C4 C5 -1.2(16) . . . . ?
N1D Se1D N2D C2D 0.0(7) . . . . ?
C5 C6 C7 S1 0.0(13) . . . . ?
C5 C6 C7 N1 177.2(8) . . . . ?
C34 N3 C31 S4 -179.0(7) . . . . ?
C34 N3 C31 N4 0.4(10) . . . . ?
C31 N3 C34 C33 0.1(11) . . . . ?
C31 N4 C33 C34 0.8(11) . . . . ?
C12 C13 C8 S1 -177.9(7) . . . . ?
C12 C13 C8 C9 0.1(13) . . . . ?
C12 C11 C10 C9 -0.2(14) . . . . ?
C7D C5D C6D N6D -179.6(8) . . . . ?
C7D C5D C6D C8D 1.3(13) . . . . ?
C15 C14 C19 C20 179.7(7) . . . . ?
C15 C14 C19 C18 -0.2(12) . . . . ?
C15 C16 C17 C18 -0.8(14) . . . . ?
C24 C23 C22 C21 -0.6(19) . . . . ?
C8 S1 C7 N1 -2.6(7) . . . . ?
C8 S1 C7 C6 174.7(8) . . . . ?
C8 C13 C12 C11 0.5(13) . . . . ?
C8 C9 C10 C11 0.8(13) . . . . ?
C33 N4 C31 S4 178.7(7) . . . . ?
C33 N4 C31 N3 -0.7(11) . . . . ?
C21 S2 C20 N2 -0.3(7) . . . . ?
C21 S2 C20 C19 177.8(8) . . . . ?
C21 C26 C25 C24 -2.3(14) . . . . ?
C11D C9D C10D N10D 180.0(9) . . . . ?
C11D C9D C10D C12D 1.2(16) . . . . ?
C4D C2D C1D N1D 178.3(9) . . . . ?
C4D C2D C1D C3D 1.7(17) . . . . ?
C29 N6 C27 S3 178.1(7) . . . . ?
C29 N6 C27 N5 0.7(11) . . . . ?
C32 N4 C31 S4 -4.0(14) . . . . ?
C32 N4 C31 N3 176.6(9) . . . . ?
C32 N4 C33 C34 -176.5(10) . . . . ?
C28 N6 C27 S3 -1.9(15) . . . . ?
C28 N6 C27 N5 -179.3(10) . . . . ?
C28 N6 C29 C30 -179.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.75085
2 0.24915

_twin_special_details            
;
Component 2 rotated by 2.2656° 
around [0.15 0.52 -0.84] (reciprocal) or [0.48 0.33 -0.81] (direct)
;
# start Validation Reply Form
_vrf_PLAT430_19254_kea_239_twin1_hklf4 
;
PROBLEM: Short Inter D...A Contact  Se1D     ..N5D      .       2.75 Ang.  
RESPONSE: Conditioned by chalcogen bonding.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Oxygen-sensitive,Light-sensitive
