# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_exp_185
_audit_block_doi                 10.5517/ccdc.csd.cc28dlhs
_database_code_depnum_ccdc_archive 'CCDC 2097475'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1CE00994J 2021
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-19
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

#==============================================================================
# CHEMICAL DATA
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C104 H80 N24 O16 Pt4 3.333(S O4),0.667[S O4], 17(C4 H8 O), 68(H2 O)'
_chemical_formula_sum            'C172 H352 N24 O117 Pt4 S4'
_chemical_formula_weight         5537.35

#==============================================================================
# CRYSTAL DATAon 
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'x+1/2, -y+1/2, -z'
'z+1/2, -x+1/2, -y'
'y+1/2, -z+1/2, -x'
'-x, y+1/2, -z+1/2'
'-z, x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-x+1/2, -y, z+1/2'
'-z+1/2, -x, y+1/2'
'-y+1/2, -z, x+1/2'
'x+1/4, z+1/4, y+1/4'
'y+1/4, x+1/4, z+1/4'
'z+1/4, y+1/4, x+1/4'
'x+3/4, -z+1/4, -y+3/4'
'y+3/4, -x+1/4, -z+3/4'
'z+3/4, -y+1/4, -x+3/4'
'-x+3/4, z+3/4, -y+1/4'
'-y+3/4, x+3/4, -z+1/4'
'-z+3/4, y+3/4, -x+1/4'
'-x+1/4, -z+3/4, y+3/4'
'-y+1/4, -x+3/4, z+3/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'x+1, -y+1, -z+1/2'
'z+1, -x+1, -y+1/2'
'y+1, -z+1, -x+1/2'
'-x+1/2, y+1, -z+1'
'-z+1/2, x+1, -y+1'
'-y+1/2, z+1, -x+1'
'-x+1, -y+1/2, z+1'
'-z+1, -x+1/2, y+1'
'-y+1, -z+1/2, x+1'
'x+3/4, z+3/4, y+3/4'
'y+3/4, x+3/4, z+3/4'
'z+3/4, y+3/4, x+3/4'
'x+5/4, -z+3/4, -y+5/4'
'y+5/4, -x+3/4, -z+5/4'
'z+5/4, -y+3/4, -x+5/4'
'-x+5/4, z+5/4, -y+3/4'
'-y+5/4, x+5/4, -z+3/4'
'-z+5/4, y+5/4, -x+3/4'
'-x+3/4, -z+5/4, y+5/4'
'-y+3/4, -x+5/4, z+5/4'
'-z+3/4, -y+5/4, x+5/4'
#------------------------------------------------------------------------------
_cell_length_a                   39.9546(6)
_cell_length_b                   39.9546(6)
_cell_length_c                   39.9546(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     63782(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    247712
_cell_measurement_theta_min      3.5329
_cell_measurement_theta_max      30.489
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             34368
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_T_max  0.532
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            239627
_diffrn_reflns_av_unetI/netI     0.1919
_diffrn_reflns_av_R_equivalents  0.2307
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         3.533
_diffrn_reflns_theta_max         30.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15679
_reflns_number_gt                5861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     0.950
_reflns_Friedel_fraction_full    0.998

#==============================================================================
# REFINEMENT DATA

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

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_refine_special_details          
;
 Refinement was performed using all reflections. The weighted
 R-factor (wR) and goodness of fit (S) are based on F².
 R-factor (gt) are based on F. The threshold expression of
 F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+269.5207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2084 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15679
_refine_ls_number_parameters     166
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.086

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.12245(2) 0.67362(2) 0.54715(2) 0.0713(2) Uani 1 1 d . . . . .
S1 S 0.250000 0.6972(2) 0.500000 0.093(2) Uani 1 2 d DS T P . .
S2 S 0.2284(4) 0.7716(4) 0.2716(4) 0.199(7) Uani 1 3 d DS T P . .
O1 O 0.1378(3) 0.6593(2) 0.3839(3) 0.0730(9) Uani 1 1 d . . . . .
O2 O 0.1511(3) 0.7079(3) 0.2134(3) 0.0730(9) Uani 1 1 d . . . . .
O3 O 0.1163(2) 0.8129(2) 0.2418(3) 0.0730(9) Uani 1 1 d . . . . .
O4 O 0.1119(3) 0.7665(3) 0.4111(3) 0.0730(9) Uani 1 1 d . . . . .
O5 O 0.2620(4) 0.7200(4) 0.5272(4) 0.150(5) Uani 1 1 d D U . . .
O6 O 0.2229(4) 0.6782(5) 0.5157(4) 0.150(5) Uani 1 1 d D U . . .
O7 O 0.2485(12) 0.7486(7) 0.2925(8) 0.43(3) Uani 1 1 d D U . . .
O8 O 0.2071(5) 0.7929(5) 0.2929(5) 0.43(3) Uani 1 3 d DS TU P . .
N1 N 0.1239(4) 0.6645(3) 0.5987(3) 0.0713(2) Uani 1 1 d . . . . .
H1C H 0.104394 0.656391 0.605763 0.086 Uiso 1 1 calc R U . . .
H1D H 0.139928 0.649833 0.603603 0.086 Uiso 1 1 calc R U . . .
N2 N 0.1291(3) 0.7238(3) 0.5597(3) 0.0713(2) Uani 1 1 d . . . . .
H2C H 0.150140 0.730157 0.556265 0.086 Uiso 1 1 calc R U . . .
H2D H 0.115534 0.736852 0.547750 0.086 Uiso 1 1 calc R U . . .
N3 N 0.1230(3) 0.6857(3) 0.4996(3) 0.0805(19) Uani 1 1 d . . . . .
N4 N 0.1232(3) 0.7136(3) 0.3956(3) 0.0730(9) Uani 1 1 d . . . . .
N5 N 0.1329(3) 0.7586(3) 0.2280(3) 0.0730(9) Uani 1 1 d . . . . .
N6 N 0.1303(3) 0.7845(3) 0.1260(3) 0.0653(16) Uani 1 1 d . . . . .
C1 C 0.1310(4) 0.6976(4) 0.6149(4) 0.0713(2) Uani 1 1 d . . . . .
H1A H 0.120157 0.698053 0.636623 0.086 Uiso 1 1 calc R U . . .
H1B H 0.154911 0.699436 0.618586 0.086 Uiso 1 1 calc R U . . .
C2 C 0.1203(4) 0.7253(4) 0.5965(4) 0.0713(2) Uani 1 1 d . . . . .
H2A H 0.130228 0.745282 0.606014 0.086 Uiso 1 1 calc R U . . .
H2B H 0.096214 0.727277 0.598639 0.086 Uiso 1 1 calc R U . . .
C3 C 0.0966(4) 0.6847(4) 0.4799(4) 0.0805(19) Uani 1 1 d . . . . .
H3 H 0.077483 0.675205 0.489224 0.097 Uiso 1 1 calc R U . . .
C4 C 0.0933(4) 0.6958(5) 0.4468(4) 0.0805(19) Uani 1 1 d . . . . .
H4 H 0.072902 0.698416 0.435972 0.097 Uiso 1 1 calc R U . . .
C5 C 0.1245(4) 0.7026(5) 0.4320(4) 0.0805(19) Uani 1 1 d . . . . .
C6 C 0.1509(4) 0.7062(5) 0.4506(4) 0.0805(19) Uani 1 1 d . . . . .
H6 H 0.170336 0.714938 0.441207 0.097 Uiso 1 1 calc R U . . .
C7 C 0.1507(4) 0.6971(4) 0.4849(4) 0.0805(19) Uani 1 1 d . . . . .
H7 H 0.170216 0.699064 0.497311 0.097 Uiso 1 1 calc R U . . .
C8 C 0.1314(4) 0.6874(4) 0.3745(4) 0.0730(9) Uani 1 1 d . . . . .
C9 C 0.1346(4) 0.6972(4) 0.3385(4) 0.0730(9) Uani 1 1 d . . . . .
C10 C 0.1429(4) 0.6769(4) 0.3136(4) 0.0730(9) Uani 1 1 d . . . . .
H19 H 0.146511 0.654469 0.318850 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1464(4) 0.6863(4) 0.2808(4) 0.0730(9) Uani 1 1 d . . . . .
H18 H 0.153669 0.670674 0.265147 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1399(4) 0.7167(4) 0.2710(4) 0.0730(9) Uani 1 1 d . . . . .
C13 C 0.1403(4) 0.7284(4) 0.2350(4) 0.0730(9) Uani 1 1 d . . . . .
C14 C 0.1236(2) 0.7830(4) 0.2495(4) 0.0730(9) Uani 1 1 d . . . . .
C15 C 0.1216(4) 0.7748(4) 0.2890(4) 0.0730(9) Uani 1 1 d . . . . .
C16 C 0.1148(4) 0.7966(4) 0.3103(4) 0.0730(9) Uani 1 1 d . . . . .
H35 H 0.110506 0.818337 0.303167 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1134(4) 0.7895(4) 0.3435(4) 0.0730(9) Uani 1 1 d . . . . .
H28 H 0.108390 0.805977 0.359222 0.088 Uiso 1 1 calc R U . . .
C18 C 0.1200(4) 0.7555(4) 0.3534(4) 0.0730(9) Uani 1 1 d . . . . .
C19 C 0.1175(4) 0.7477(4) 0.3880(4) 0.0730(9) Uani 1 1 d . . . . .
C20 C 0.1277(4) 0.7315(4) 0.3288(4) 0.0730(9) Uani 1 1 d . . . . .
C21 C 0.1310(4) 0.7386(4) 0.2963(4) 0.0730(9) Uani 1 1 d . . . . .
C22 C 0.1027(4) 0.7751(3) 0.1772(4) 0.0653(16) Uani 1 1 d . . . . .
H27 H 0.082901 0.774698 0.189429 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1016(4) 0.7832(3) 0.1435(4) 0.0653(16) Uani 1 1 d . . . . .
H15 H 0.081279 0.787717 0.133130 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1592(4) 0.7800(4) 0.1422(4) 0.0653(16) Uani 1 1 d . . . . .
H23 H 0.179026 0.783255 0.130474 0.078 Uiso 1 1 calc R U . . .
C25 C 0.1608(4) 0.7709(4) 0.1752(4) 0.0653(16) Uani 1 1 d . . . . .
H25 H 0.181139 0.766837 0.185845 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1305(4) 0.7682(3) 0.1918(4) 0.0653(16) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 1.960(13) . ?
Pt1 N6 2.050(12) 22_554 ?
Pt1 N2 2.084(12) . ?
Pt1 N1 2.093(12) . ?
S1 O6 1.465(14) . ?
S1 O6 1.465(14) 31_545 ?
S1 O5 1.498(17) . ?
S1 O5 1.498(16) 31_545 ?
S2 O7 1.477(18) 11_564 ?
S2 O7 1.477(18) 9_655 ?
S2 O7 1.477(18) . ?
S2 O8 1.48(2) . ?
O1 C8 1.211(16) . ?
O2 C13 1.264(18) . ?
O3 C14 1.266(16) . ?
O4 C19 1.212(17) . ?
N1 C1 1.497(18) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N2 C2 1.511(17) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N3 C3 1.317(19) . ?
N3 C7 1.333(19) . ?
N4 C8 1.384(19) . ?
N4 C19 1.413(19) . ?
N4 C5 1.52(2) . ?
N5 C13 1.275(18) . ?
N5 C14 1.350(18) . ?
N5 C26 1.499(18) . ?
N6 C24 1.333(17) . ?
N6 C23 1.343(18) . ?
C1 C2 1.40(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.30(2) . ?
C6 C7 1.42(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.50(2) . ?
C9 C10 1.32(2) . ?
C9 C20 1.45(2) . ?
C10 C11 1.37(2) . ?
C10 H19 0.9300 . ?
C11 C12 1.30(2) . ?
C11 H18 0.9300 . ?
C12 C21 1.38(2) . ?
C12 C13 1.51(2) . ?
C14 C15 1.61(2) . ?
C15 C16 1.25(2) . ?
C15 C21 1.52(2) . ?
C16 C17 1.36(2) . ?
C16 H35 0.9300 . ?
C17 C18 1.44(2) . ?
C17 H28 0.9300 . ?
C18 C20 1.41(2) . ?
C18 C19 1.42(2) . ?
C20 C21 1.34(2) . ?
C22 C26 1.288(19) . ?
C22 C23 1.38(2) . ?
C22 H27 0.9300 . ?
C23 H15 0.9300 . ?
C24 C25 1.372(19) . ?
C24 H23 0.9300 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9300 . ?

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
N3 Pt1 N6 90.0(5) . 22_554 ?
N3 Pt1 N2 89.6(5) . . ?
N6 Pt1 N2 175.7(5) 22_554 . ?
N3 Pt1 N1 175.2(5) . . ?
N6 Pt1 N1 94.4(5) 22_554 . ?
N2 Pt1 N1 85.8(5) . . ?
O6 S1 O6 117.7(16) . 31_545 ?
O6 S1 O5 103.9(10) . . ?
O6 S1 O5 113.0(9) 31_545 . ?
O6 S1 O5 113.0(9) . 31_545 ?
O6 S1 O5 103.9(10) 31_545 31_545 ?
O5 S1 O5 105.0(14) . 31_545 ?
O7 S2 O7 108.7(17) 11_564 9_655 ?
O7 S2 O7 108.7(17) 11_564 . ?
O7 S2 O7 108.7(17) 9_655 . ?
O7 S2 O8 110.2(17) 11_564 . ?
O7 S2 O8 110.2(17) 9_655 . ?
O7 S2 O8 110.2(17) . . ?
C1 N1 Pt1 106.1(9) . . ?
C1 N1 H1C 110.5 . . ?
Pt1 N1 H1C 110.5 . . ?
C1 N1 H1D 110.5 . . ?
Pt1 N1 H1D 110.5 . . ?
H1C N1 H1D 108.7 . . ?
C2 N2 Pt1 104.0(9) . . ?
C2 N2 H2C 111.0 . . ?
Pt1 N2 H2C 111.0 . . ?
C2 N2 H2D 111.0 . . ?
Pt1 N2 H2D 111.0 . . ?
H2C N2 H2D 109.0 . . ?
C3 N3 C7 114.2(14) . . ?
C3 N3 Pt1 124.3(11) . . ?
C7 N3 Pt1 121.4(11) . . ?
C8 N4 C19 129.4(13) . . ?
C8 N4 C5 110.7(13) . . ?
C19 N4 C5 119.5(13) . . ?
C13 N5 C14 127.5(14) . . ?
C13 N5 C26 117.8(13) . . ?
C14 N5 C26 114.3(12) . . ?
C24 N6 C23 118.8(13) . . ?
C24 N6 Pt1 123.1(11) . 43_445 ?
C23 N6 Pt1 117.9(10) . 43_445 ?
C2 C1 N1 114.4(14) . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 N2 114.3(13) . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
N2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N3 C3 C4 129.0(16) . . ?
N3 C3 H3 115.5 . . ?
C4 C3 H3 115.5 . . ?
C3 C4 C5 112.1(15) . . ?
C3 C4 H4 123.9 . . ?
C5 C4 H4 123.9 . . ?
C6 C5 C4 120.0(16) . . ?
C6 C5 N4 122.8(15) . . ?
C4 C5 N4 115.5(14) . . ?
C5 C6 C7 121.2(16) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
N3 C7 C6 121.4(15) . . ?
N3 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O1 C8 N4 124.2(15) . . ?
O1 C8 C9 121.4(15) . . ?
N4 C8 C9 114.2(13) . . ?
C10 C9 C20 115.3(14) . . ?
C10 C9 C8 125.6(15) . . ?
C20 C9 C8 119.1(14) . . ?
C9 C10 C11 124.9(16) . . ?
C9 C10 H19 117.5 . . ?
C11 C10 H19 117.5 . . ?
C12 C11 C10 121.6(17) . . ?
C12 C11 H18 119.2 . . ?
C10 C11 H18 119.2 . . ?
C11 C12 C21 114.9(16) . . ?
C11 C12 C13 124.8(16) . . ?
C21 C12 C13 120.2(15) . . ?
O2 C13 N5 122.9(15) . . ?
O2 C13 C12 116.9(14) . . ?
N5 C13 C12 119.9(15) . . ?
O3 C14 N5 126.0(14) . . ?
O3 C14 C15 114.8(13) . . ?
N5 C14 C15 119.2(13) . . ?
C16 C15 C21 125.9(15) . . ?
C16 C15 C14 122.4(15) . . ?
C21 C15 C14 111.6(13) . . ?
C15 C16 C17 122.1(17) . . ?
C15 C16 H35 119.0 . . ?
C17 C16 H35 119.0 . . ?
C16 C17 C18 117.1(15) . . ?
C16 C17 H28 121.5 . . ?
C18 C17 H28 121.5 . . ?
C20 C18 C19 123.2(15) . . ?
C20 C18 C17 119.4(14) . . ?
C19 C18 C17 117.3(15) . . ?
O4 C19 N4 117.5(14) . . ?
O4 C19 C18 128.3(15) . . ?
N4 C19 C18 114.1(14) . . ?
C21 C20 C18 123.9(15) . . ?
C21 C20 C9 116.1(15) . . ?
C18 C20 C9 119.9(14) . . ?
C20 C21 C12 127.0(15) . . ?
C20 C21 C15 111.3(14) . . ?
C12 C21 C15 121.6(15) . . ?
C26 C22 C23 121.2(16) . . ?
C26 C22 H27 119.4 . . ?
C23 C22 H27 119.4 . . ?
N6 C23 C22 119.2(14) . . ?
N6 C23 H15 120.4 . . ?
C22 C23 H15 120.4 . . ?
N6 C24 C25 122.9(15) . . ?
N6 C24 H23 118.6 . . ?
C25 C24 H23 118.6 . . ?
C24 C25 C26 116.1(14) . . ?
C24 C25 H25 122.0 . . ?
C26 C25 H25 122.0 . . ?
C22 C26 C25 121.4(14) . . ?
C22 C26 N5 123.3(15) . . ?
C25 C26 N5 115.3(13) . . ?

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 N1 C1 C2 26.9(17) . . . . ?
N1 C1 C2 N2 -46(2) . . . . ?
Pt1 N2 C2 C1 38.0(17) . . . . ?
C7 N3 C3 C4 -5(2) . . . . ?
Pt1 N3 C3 C4 173.0(15) . . . . ?
N3 C3 C4 C5 14(3) . . . . ?
C3 C4 C5 C6 -17(3) . . . . ?
C3 C4 C5 N4 178.0(14) . . . . ?
C8 N4 C5 C6 93(2) . . . . ?
C19 N4 C5 C6 -80(2) . . . . ?
C8 N4 C5 C4 -101.7(18) . . . . ?
C19 N4 C5 C4 84(2) . . . . ?
C4 C5 C6 C7 13(3) . . . . ?
N4 C5 C6 C7 176.8(15) . . . . ?
C3 N3 C7 C6 -1.5(19) . . . . ?
Pt1 N3 C7 C6 -179.3(13) . . . . ?
C5 C6 C7 N3 -3(3) . . . . ?
C19 N4 C8 O1 175.1(16) . . . . ?
C5 N4 C8 O1 2(2) . . . . ?
C19 N4 C8 C9 0(3) . . . . ?
C5 N4 C8 C9 -173.3(13) . . . . ?
O1 C8 C9 C10 3(3) . . . . ?
N4 C8 C9 C10 178.6(16) . . . . ?
O1 C8 C9 C20 -177.9(16) . . . . ?
N4 C8 C9 C20 -2(2) . . . . ?
C20 C9 C10 C11 3(3) . . . . ?
C8 C9 C10 C11 -178.4(16) . . . . ?
C9 C10 C11 C12 -4(3) . . . . ?
C10 C11 C12 C21 3(2) . . . . ?
C10 C11 C12 C13 -174.5(16) . . . . ?
C14 N5 C13 O2 -174.8(12) . . . . ?
C26 N5 C13 O2 12(2) . . . . ?
C14 N5 C13 C12 -2(2) . . . . ?
C26 N5 C13 C12 -174.4(14) . . . . ?
C11 C12 C13 O2 -8(3) . . . . ?
C21 C12 C13 O2 174.9(16) . . . . ?
C11 C12 C13 N5 178.7(17) . . . . ?
C21 C12 C13 N5 1(3) . . . . ?
C13 N5 C14 O3 -179.8(14) . . . . ?
C26 N5 C14 O3 -6.8(10) . . . . ?
C13 N5 C14 C15 1.2(16) . . . . ?
C26 N5 C14 C15 174.2(12) . . . . ?
O3 C14 C15 C16 -2.7(19) . . . . ?
N5 C14 C15 C16 176.4(14) . . . . ?
O3 C14 C15 C21 -179.5(10) . . . . ?
N5 C14 C15 C21 -0.4(15) . . . . ?
C21 C15 C16 C17 -3(3) . . . . ?
C14 C15 C16 C17 -179.6(14) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C20 1(2) . . . . ?
C16 C17 C18 C19 -178.1(16) . . . . ?
C8 N4 C19 O4 -177.0(16) . . . . ?
C5 N4 C19 O4 -4(2) . . . . ?
C8 N4 C19 C18 2(3) . . . . ?
C5 N4 C19 C18 174.4(14) . . . . ?
C20 C18 C19 O4 177.9(17) . . . . ?
C17 C18 C19 O4 -3(3) . . . . ?
C20 C18 C19 N4 -1(3) . . . . ?
C17 C18 C19 N4 177.9(14) . . . . ?
C19 C18 C20 C21 -178.2(17) . . . . ?
C17 C18 C20 C21 3(3) . . . . ?
C19 C18 C20 C9 -2(3) . . . . ?
C17 C18 C20 C9 179.6(15) . . . . ?
C10 C9 C20 C21 -1(2) . . . . ?
C8 C9 C20 C21 -179.9(15) . . . . ?
C10 C9 C20 C18 -177.5(16) . . . . ?
C8 C9 C20 C18 4(2) . . . . ?
C18 C20 C21 C12 176.9(17) . . . . ?
C9 C20 C21 C12 1(3) . . . . ?
C18 C20 C21 C15 -6(2) . . . . ?
C9 C20 C21 C15 177.5(15) . . . . ?
C11 C12 C21 C20 -2(3) . . . . ?
C13 C12 C21 C20 176.1(17) . . . . ?
C11 C12 C21 C15 -178.3(16) . . . . ?
C13 C12 C21 C15 -1(3) . . . . ?
C16 C15 C21 C20 6(3) . . . . ?
C14 C15 C21 C20 -176.9(13) . . . . ?
C16 C15 C21 C12 -176.4(18) . . . . ?
C14 C15 C21 C12 0(2) . . . . ?
C24 N6 C23 C22 -4.3(19) . . . . ?
Pt1 N6 C23 C22 -179.2(9) 43_445 . . . ?
C26 C22 C23 N6 -1.3(17) . . . . ?
C23 N6 C24 C25 7(2) . . . . ?
Pt1 N6 C24 C25 -178.7(11) 43_445 . . . ?
N6 C24 C25 C26 -3(2) . . . . ?
C23 C22 C26 C25 4.9(18) . . . . ?
C23 C22 C26 N5 -178.8(13) . . . . ?
C24 C25 C26 C22 -3(2) . . . . ?
C24 C25 C26 N5 -179.2(12) . . . . ?
C13 N5 C26 C22 109.6(17) . . . . ?
C14 N5 C26 C22 -64.2(15) . . . . ?
C13 N5 C26 C25 -73.9(17) . . . . ?
C14 N5 C26 C25 112.3(12) . . . . ?

#==============================================================================



#==============================================================================
#     End of CIF
#==============================================================================
