# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2211813'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_chemical_formula_moiety         'C22 H24 I2 N4 Pt'
_chemical_formula_sum            'C22 H24 I2 N4 Pt'
_chemical_formula_weight         793.349
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00130 0.00090 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
I -0.85610 1.19280 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
N 0.00300 0.00200 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
Pt -0.57770 5.73570 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

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

_symmetry_Int_Tables_number      2
_cell_length_a                   6.8687(1)
_cell_length_b                   11.6515(1)
_cell_length_c                   15.2867(2)
_cell_angle_alpha                99.138(1)
_cell_angle_beta                 100.075(1)
_cell_angle_gamma                90.100(1)
_cell_volume                     1188.70(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    216457
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.17
_exptl_absorpt_coefficient_mu    4.552
_exptl_absorpt_correction_T_max  0.2726
_exptl_absorpt_correction_T_min  0.1593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta Chimica Slovaca, 9, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_description       needle
_exptl_crystal_F_000             731.980
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            107721
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9992
_diffrn_reflns_theta_full        19.6637
_diffrn_reflns_theta_max         20.52
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4781
_reflns_number_total             4867
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.9486
_refine_diff_density_min         -0.6583
_refine_diff_density_rms         0.0695
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             7.4266
_refine_ls_goodness_of_fit_ref   1.0615
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0113
_refine_ls_R_factor_gt           0.0110
_refine_ls_restrained_S_all      1.0473
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+1.2320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0261
_refine_ls_wR_factor_ref         0.0262
_refine_special_details          
;Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         PBE0
   BASIS SET:      x2c-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   RELATIVISTIC:   DKH2
   DATE:           2022-10-08_12-55-24,Hirshfeld Atom Refinement of crystal structure.
;
_olex2_refinement_description    
;
1. Restrained distances
 C1-H1
 1.083 with sigma of 0.02
 C2-H2
 1.083 with sigma of 0.02
 C7-H7
 1.083 with sigma of 0.02
 C8-H8
 1.083 with sigma of 0.02
 C9-H9
 1.083 with sigma of 0.02
 C10-H10
 1.083 with sigma of 0.02
 C11-H11
 1.083 with sigma of 0.02
 C12-H12
 1.083 with sigma of 0.02
 C13-H13
 1.083 with sigma of 0.02
 C18-H18
 1.083 with sigma of 0.02
 C19-H19
 1.083 with sigma of 0.02
 C20-H20
 1.083 with sigma of 0.02
 C21-H21
 1.083 with sigma of 0.02
 C22-H22
 1.083 with sigma of 0.02
 C4-H4a
 1.077 with sigma of 0.02
 C4-H4b
 1.077 with sigma of 0.02
 C4-H4c
 1.077 with sigma of 0.02
 C15-H15a
 1.077 with sigma of 0.02
 C15-H15b
 1.077 with sigma of 0.02
 C15-H15c
 1.077 with sigma of 0.02
 C5-H5a
 1.092 with sigma of 0.02
 C5-H5b
 1.092 with sigma of 0.02
 C16-H16a
 1.092 with sigma of 0.02
 C16-H16b
 1.092 with sigma of 0.02
2. Rigid body (RIGU) restrains
 C1, H1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, H21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, H16b, H16a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, H2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, H13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, H4a, H4b, H4c
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, H19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, H5b, H5a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, H12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, H7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, H15b, H15a, H15c
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, H8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, H18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, H9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, H20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, H10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, H22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, H11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.209513(10) 0.572876(6) 0.754405(5) 0.01468(2) Uani 1.000000 . .
I1 I 0.006136(18) 0.678440(11) 0.868764(9) 0.02063(3) Uani 1.000000 . .
I2 I 0.054276(19) 0.691185(11) 0.631770(9) 0.02180(3) Uani 1.000000 . .
N1 N 0.3447(2) 0.47204(14) 0.84306(11) 0.0172(3) Uani 1.000000 . .
N2 N 0.4161(2) 0.33586(15) 0.92618(11) 0.0195(3) Uani 1.000000 . .
N3 N 0.3783(2) 0.49416(14) 0.66783(11) 0.0171(3) Uani 1.000000 . .
N4 N 0.4926(2) 0.36633(14) 0.57027(11) 0.0190(3) Uani 1.000000 . .
C1 C 0.5464(3) 0.47764(18) 0.87455(14) 0.0202(4) Uani 1.000000 D U
H1 H 0.644(3) 0.5446(19) 0.8623(19) 0.036(7) Uani 1.000000 D U
C2 C 0.5912(3) 0.39372(18) 0.92682(14) 0.0222(4) Uani 1.000000 D U
H2 H 0.731(3) 0.377(2) 0.9679(16) 0.035(7) Uani 1.000000 D U
C3 C 0.2693(3) 0.38469(17) 0.87484(13) 0.0187(4) Uani 1.000000 . .
C4 C 0.0586(3) 0.3462(2) 0.85619(17) 0.0272(5) Uani 1.000000 D U
H4a H -0.029(3) 0.411(2) 0.8278(18) 0.041(6) Uani 1.000000 D U
H4b H 0.032(4) 0.2644(18) 0.8113(17) 0.044(5) Uani 1.000000 D U
H4c H 0.025(4) 0.324(2) 0.9154(14) 0.048(6) Uani 1.000000 D U
C5 C 0.4014(3) 0.23690(18) 0.97315(15) 0.0234(4) Uani 1.000000 D U
H5a H 0.496(3) 0.260(2) 1.0380(12) 0.035(6) Uani 1.000000 D U
H5b H 0.250(3) 0.231(2) 0.9849(18) 0.037(6) Uani 1.000000 D U
C6 C 0.4604(3) 0.12366(17) 0.92273(14) 0.0216(4) Uani 1.000000 . .
C7 C 0.6489(3) 0.08231(18) 0.94549(15) 0.0238(4) Uani 1.000000 D U
H7 H 0.755(3) 0.135(2) 0.9970(16) 0.045(8) Uani 1.000000 D U
C8 C 0.7021(4) -0.02329(19) 0.90117(16) 0.0286(5) Uani 1.000000 D U
H8 H 0.850(3) -0.055(2) 0.9165(19) 0.047(8) Uani 1.000000 D U
C9 C 0.5672(4) -0.0887(2) 0.83314(16) 0.0326(5) Uani 1.000000 D U
H9 H 0.610(5) -0.1703(18) 0.7982(19) 0.058(9) Uani 1.000000 D U
C10 C 0.3784(4) -0.0480(2) 0.81002(18) 0.0370(6) Uani 1.000000 D U
H10 H 0.277(4) -0.100(3) 0.7571(18) 0.064(9) Uani 1.000000 D U
C11 C 0.3253(4) 0.0578(2) 0.85430(17) 0.0321(5) Uani 1.000000 D U
H11 H 0.179(3) 0.092(2) 0.8388(19) 0.053(8) Uani 1.000000 D U
C12 C 0.5529(3) 0.53886(18) 0.65237(14) 0.0202(4) Uani 1.000000 D U
H12 H 0.612(4) 0.6239(15) 0.6855(17) 0.039(7) Uani 1.000000 D U
C13 C 0.6257(3) 0.45950(18) 0.59205(14) 0.0210(4) Uani 1.000000 D U
H13 H 0.753(3) 0.467(2) 0.562(2) 0.053(8) Uani 1.000000 D U
C14 C 0.3451(3) 0.38911(17) 0.61817(13) 0.0176(4) Uani 1.000000 . .
C15 C 0.1778(3) 0.30825(19) 0.61718(15) 0.0228(4) Uani 1.000000 D U
H15a H 0.218(4) 0.2292(18) 0.6426(19) 0.047(6) Uani 1.000000 D U
H15b H 0.076(3) 0.348(2) 0.6577(16) 0.041(6) Uani 1.000000 D U
H15c H 0.096(4) 0.282(2) 0.5510(12) 0.042(5) Uani 1.000000 D U
C16 C 0.5243(3) 0.25666(18) 0.51509(14) 0.0216(4) Uani 1.000000 D U
H16a H 0.380(3) 0.216(2) 0.4832(16) 0.040(7) Uani 1.000000 D U
H16b H 0.608(3) 0.279(2) 0.4652(15) 0.036(6) Uani 1.000000 D U
C17 C 0.6380(3) 0.17301(17) 0.56948(14) 0.0201(4) Uani 1.000000 . .
C18 C 0.6563(3) 0.18624(18) 0.66272(14) 0.0229(4) Uani 1.000000 D U
H18 H 0.595(4) 0.2598(18) 0.7007(16) 0.037(7) Uani 1.000000 D U
C19 C 0.7533(3) 0.10422(19) 0.71035(16) 0.0275(5) Uani 1.000000 D U
H19 H 0.754(4) 0.111(2) 0.7824(11) 0.041(7) Uani 1.000000 D U
C20 C 0.8374(3) 0.00921(19) 0.66510(17) 0.0300(5) Uani 1.000000 D U
H20 H 0.905(4) -0.057(2) 0.7006(18) 0.049(8) Uani 1.000000 D U
C21 C 0.8237(3) -0.00283(19) 0.57207(18) 0.0302(5) Uani 1.000000 D U
H21 H 0.892(4) -0.0750(19) 0.5365(19) 0.052(8) Uani 1.000000 D U
C22 C 0.7235(3) 0.07804(19) 0.52433(16) 0.0252(4) Uani 1.000000 D U
H22 H 0.708(4) 0.069(2) 0.4525(11) 0.039(6) Uani 1.000000 D U


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 I1 2.58801(14) . ?
Pt1 I2 2.58422(15) . ?
Pt1 N1 2.0367(16) . ?
Pt1 N3 2.0229(16) . ?
N1 C1 1.383(2) . ?
N1 C3 1.335(2) . ?
N2 C2 1.376(3) . ?
N2 C3 1.350(3) . ?
N2 C5 1.464(3) . ?
N3 C12 1.379(2) . ?
N3 C14 1.330(2) . ?
N4 C13 1.378(3) . ?
N4 C14 1.354(2) . ?
N4 C16 1.454(3) . ?
C1 H1 1.085(15) . ?
C1 C2 1.361(3) . ?
C2 H2 1.087(15) . ?
C3 C4 1.480(3) . ?
C4 H4a 1.065(16) . ?
C4 H4b 1.077(16) . ?
C4 H4c 1.042(16) . ?
C5 H5a 1.080(15) . ?
C5 H5b 1.090(16) . ?
C5 C6 1.513(3) . ?
C6 C7 1.388(3) . ?
C6 C11 1.396(3) . ?
C7 H7 1.081(16) . ?
C7 C8 1.389(3) . ?
C8 H8 1.081(16) . ?
C8 C9 1.389(3) . ?
C9 H9 1.081(16) . ?
C9 C10 1.388(4) . ?
C10 H10 1.071(16) . ?
C10 C11 1.390(3) . ?
C11 H11 1.079(16) . ?
C12 H12 1.082(15) . ?
C12 C13 1.359(3) . ?
C13 H13 1.067(15) . ?
C14 C15 1.481(3) . ?
C15 H15a 1.073(16) . ?
C15 H15b 1.072(16) . ?
C15 H15c 1.066(16) . ?
C16 H16a 1.097(16) . ?
C16 H16b 1.091(15) . ?
C16 C17 1.511(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.395(3) . ?
C18 H18 1.087(15) . ?
C18 C19 1.393(3) . ?
C19 H19 1.090(16) . ?
C19 C20 1.391(3) . ?
C20 H20 1.073(15) . ?
C20 C21 1.393(4) . ?
C21 H21 1.083(16) . ?
C21 C22 1.392(3) . ?
C22 H22 1.072(16) . ?

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
I2 Pt1 I1 92.015(5) . . ?
N1 Pt1 I1 92.92(4) . . ?
N1 Pt1 I2 175.06(4) . . ?
N3 Pt1 I1 177.67(5) . . ?
N3 Pt1 I2 88.62(5) . . ?
N3 Pt1 N1 86.46(6) . . ?
C1 N1 Pt1 122.99(13) . . ?
C3 N1 Pt1 129.45(13) . . ?
C3 N1 C1 107.28(16) . . ?
C3 N2 C2 108.42(17) . . ?
C5 N2 C2 123.64(17) . . ?
C5 N2 C3 127.93(17) . . ?
C12 N3 Pt1 125.68(13) . . ?
C14 N3 Pt1 126.42(13) . . ?
C14 N3 C12 107.86(16) . . ?
C14 N4 C13 108.47(16) . . ?
C16 N4 C13 124.41(17) . . ?
C16 N4 C14 126.57(17) . . ?
H1 C1 N1 123.0(14) . . ?
C2 C1 N1 108.48(17) . . ?
C2 C1 H1 128.4(14) . . ?
C1 C2 N2 106.51(17) . . ?
H2 C2 N2 123.7(12) . . ?
H2 C2 C1 129.6(13) . . ?
N2 C3 N1 109.30(17) . . ?
C4 C3 N1 125.59(18) . . ?
C4 C3 N2 125.11(18) . . ?
H4a C4 C3 109.5(14) . . ?
H4b C4 C3 112.5(15) . . ?
H4b C4 H4a 109(2) . . ?
H4c C4 C3 107.4(15) . . ?
H4c C4 H4a 116(2) . . ?
H4c C4 H4b 102(2) . . ?
H5a C5 N2 105.7(14) . . ?
H5b C5 N2 107.5(14) . . ?
H5b C5 H5a 107.3(19) . . ?
C6 C5 N2 113.20(17) . . ?
C6 C5 H5a 111.4(13) . . ?
C6 C5 H5b 111.4(14) . . ?
C7 C6 C5 120.31(19) . . ?
C11 C6 C5 120.7(2) . . ?
C11 C6 C7 119.0(2) . . ?
H7 C7 C6 119.1(14) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 120.4(14) . . ?
H8 C8 C7 121.4(15) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 118.3(15) . . ?
H9 C9 C8 120.0(17) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.5(17) . . ?
H10 C10 C9 118.0(17) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 121.8(17) . . ?
C10 C11 C6 120.5(2) . . ?
H11 C11 C6 117.3(15) . . ?
H11 C11 C10 122.3(15) . . ?
H12 C12 N3 121.8(15) . . ?
C13 C12 N3 108.44(18) . . ?
C13 C12 H12 129.7(15) . . ?
C12 C13 N4 106.36(17) . . ?
H13 C13 N4 124.9(16) . . ?
H13 C13 C12 128.5(16) . . ?
N4 C14 N3 108.86(17) . . ?
C15 C14 N3 125.87(17) . . ?
C15 C14 N4 125.24(18) . . ?
H15a C15 C14 115.1(15) . . ?
H15b C15 C14 111.3(15) . . ?
H15b C15 H15a 105(2) . . ?
H15c C15 C14 112.0(14) . . ?
H15c C15 H15a 106(2) . . ?
H15c C15 H15b 107(2) . . ?
H16a C16 N4 108.5(15) . . ?
H16b C16 N4 105.9(14) . . ?
H16b C16 H16a 111.5(19) . . ?
C17 C16 N4 112.41(17) . . ?
C17 C16 H16a 108.4(15) . . ?
C17 C16 H16b 110.1(14) . . ?
C18 C17 C16 122.17(18) . . ?
C22 C17 C16 118.73(19) . . ?
C22 C17 C18 119.08(19) . . ?
H18 C18 C17 121.5(14) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 117.7(14) . . ?
H19 C19 C18 119.9(13) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9(13) . . ?
H20 C20 C19 120.6(16) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 119.9(16) . . ?
H21 C21 C20 120.0(17) . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.5(17) . . ?
C21 C22 C17 120.2(2) . . ?
H22 C22 C17 118.2(14) . . ?
H22 C22 C21 121.6(14) . . ?

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 -175.41(17) . . . . ?
Pt1 N1 C3 N2 174.74(18) . . . . ?
Pt1 N1 C3 C4 -4.6(2) . . . . ?
Pt1 N3 C12 C13 178.17(17) . . . . ?
Pt1 N3 C14 N4 -178.84(16) . . . . ?
Pt1 N3 C14 C15 -0.61(19) . . . . ?
N1 C1 C2 N2 0.74(18) . . . . ?
N1 C3 N2 C2 -0.28(19) . . . . ?
N1 C3 N2 C5 -179.09(15) . . . . ?
N2 C5 C6 C7 98.4(2) . . . . ?
N2 C5 C6 C11 -83.2(2) . . . . ?
N3 C12 C13 N4 0.52(18) . . . . ?
N3 C14 N4 C13 1.28(18) . . . . ?
N3 C14 N4 C16 172.97(15) . . . . ?
N4 C16 C17 C18 17.8(2) . . . . ?
N4 C16 C17 C22 -163.65(17) . . . . ?
C5 C6 C7 C8 178.1(2) . . . . ?
C5 C6 C11 C10 -178.0(2) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C11 C10 C9 -0.5(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C16 C17 C18 C19 176.6(2) . . . . ?
C16 C17 C22 C21 -177.88(19) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C17 C22 C21 C20 0.9(2) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C1 H1 1 1.0830 0.0200 -0.0019
C2 H2 1 1.0830 0.0200 -0.0044
C4 H4a 1 1.0770 0.0200 0.0124
C4 H4b 1 1.0770 0.0200 -0.0003
C4 H4c 1 1.0770 0.0200 0.0354
C5 H5a 1 1.0920 0.0200 0.0125
C5 H5b 1 1.0920 0.0200 0.0022
C7 H7 1 1.0830 0.0200 0.0019
C8 H8 1 1.0830 0.0200 0.0020
C9 H9 1 1.0830 0.0200 0.0017
C10 H10 1 1.0830 0.0200 0.0118
C11 H11 1 1.0830 0.0200 0.0044
C12 H12 1 1.0830 0.0200 0.0013
C13 H13 1 1.0830 0.0200 0.0157
C15 H15a 1 1.0770 0.0200 0.0036
C15 H15b 1 1.0770 0.0200 0.0049
C15 H15c 1 1.0770 0.0200 0.0114
C16 H16a 1 1.0920 0.0200 -0.0048
C16 H16b 1 1.0920 0.0200 0.0011
C18 H18 1 1.0830 0.0200 -0.0041
C19 H19 1 1.0830 0.0200 -0.0072
C20 H20 1 1.0830 0.0200 0.0098
C21 H21 1 1.0830 0.0200 0.0005
C22 H22 1 1.0830 0.0200 0.0110

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C1 H1 0.004000 -0.001550 -0.000730 0.000195
C2 H2 0.004000 0.002133 -0.001091 -0.000620
C4 H4a 0.004000 0.000583 -0.001634 -0.005659
C4 H4b 0.004000 0.001075 -0.000315 -0.008510
C4 H4c 0.004000 0.002402 0.001732 -0.004204
H4a H4b 0.004000 -0.007237 -0.008882 -0.002237
H4a H4c 0.004000 -0.014563 -0.001025 -0.002256
H4b H4c 0.004000 0.009267 -0.013440 0.001732
C5 H5a 0.004000 -0.000777 -0.000049 -0.004328
C5 H5b 0.004000 -0.000692 -0.001776 -0.002094
H5a H5b 0.004000 -0.003244 0.009379 -0.001419
C7 H7 0.004000 0.000331 0.001344 -0.000519
C8 H8 0.004000 -0.001231 0.000762 0.001319
C9 H9 0.004000 -0.000630 0.001602 0.000345
C10 H10 0.004000 -0.000589 -0.000831 0.001008
C11 H11 0.004000 -0.000233 -0.000567 0.000140
C12 H12 0.004000 -0.001154 -0.000519 -0.000096
C13 H13 0.004000 0.000268 -0.000007 -0.001654
C15 H15a 0.004000 0.001818 0.002488 -0.008944
C15 H15b 0.004000 0.000333 -0.000148 -0.007785
C15 H15c 0.004000 -0.000732 -0.001010 -0.009302
H15a H15b 0.004000 0.000696 -0.013888 0.003605
H15a H15c 0.004000 0.015397 0.014387 0.001375
H15b H15c 0.004000 -0.012001 0.008231 -0.001074
C16 H16a 0.004000 -0.001403 0.000591 -0.002467
C16 H16b 0.004000 0.000346 -0.000893 -0.001547
H16a H16b 0.004000 0.001072 0.010202 -0.000256
C18 H18 0.004000 -0.000052 0.001836 -0.000195
C19 H19 0.004000 -0.000028 0.000369 0.001076
C20 H20 0.004000 0.001400 0.000968 0.000133
C21 H21 0.004000 0.000327 -0.000235 -0.000569
C22 H22 0.004000 -0.000443 0.000681 -0.000592
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2211816'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_chemical_formula_moiety         'C18 H14 Cl2 I2 N4 Pt'
_chemical_formula_sum            'C18 H14 Cl2 I2 N4 Pt'
_chemical_formula_weight         806.130
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00130 0.00090 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
Cl 0.10090 0.09920 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
I -0.85610 1.19280 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
N 0.00300 0.00200 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
Pt -0.57770 5.73570 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   18.6140(2)
_cell_length_b                   20.7625(3)
_cell_length_c                   22.6035(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8735.65(18)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    307148
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    5.072
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.0147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta Chimica Slovaca, 9, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             5858.997
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9986
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            343713
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        19.6637
_diffrn_reflns_theta_max         19.75
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6905
_reflns_number_total             7980
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.4401
_refine_diff_density_min         -0.7558
_refine_diff_density_rms         0.1004
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             7.1845
_refine_ls_goodness_of_fit_ref   0.9695
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0163
_refine_ls_restrained_S_all      0.9677
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0405
_refine_special_details          
;Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         PBE0
   BASIS SET:      ECP-def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-10-08_19-17-25,Hirshfeld Atom Refinement of crystal structure.
;
_olex2_refinement_description    
;
1. Restrained distances
 C1-H1
 1.083 with sigma of 0.01
 C2-H2
 1.083 with sigma of 0.01
 C3-H3
 1.083 with sigma of 0.01
 C5-H5
 1.083 with sigma of 0.01
 C6-H6
 1.083 with sigma of 0.01
 C8-H8
 1.083 with sigma of 0.01
 C9-H9
 1.083 with sigma of 0.01
 C10-H10
 1.083 with sigma of 0.01
 C11-H11
 1.083 with sigma of 0.01
 C12-H12
 1.083 with sigma of 0.01
 C14-H14
 1.083 with sigma of 0.01
 C15-H15
 1.083 with sigma of 0.01
 C17-H17
 1.083 with sigma of 0.01
 C18-H18
 1.083 with sigma of 0.01
 C19-H19
 1.083 with sigma of 0.01
 C20-H20
 1.083 with sigma of 0.01
 C21-H21
 1.083 with sigma of 0.01
 C23-H23
 1.083 with sigma of 0.01
 C24-H24
 1.083 with sigma of 0.01
 C26-H26
 1.083 with sigma of 0.01
 C27-H27
 1.083 with sigma of 0.01
 C28-H28
 1.083 with sigma of 0.01
 C29-H29
 1.083 with sigma of 0.01
 C30-H30
 1.083 with sigma of 0.01
 C32-H32
 1.083 with sigma of 0.01
 C33-H33
 1.083 with sigma of 0.01
 C35-H35
 1.083 with sigma of 0.01
 C36-H36
 1.083 with sigma of 0.01
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.569558(6) 0.637848(6) 0.249921(5) 0.03768(4) Uani 1.000000 .
I1 I 0.696766(11) 0.686056(10) 0.260735(10) 0.03619(5) Uani 1.000000 .
I2 I 0.616944(11) 0.550631(10) 0.178097(9) 0.03617(5) Uani 1.000000 .
Cl1 Cl 0.18902(5) 0.92690(5) 0.37953(5) 0.0605(2) Uani 1.000000 .
Cl2 Cl 0.12741(4) 0.49077(5) 0.05431(4) 0.0524(2) Uani 1.000000 .
N1 N 0.52965(13) 0.70454(13) 0.30751(11) 0.0396(6) Uani 1.000000 .
N2 N 0.45431(14) 0.77325(13) 0.34745(11) 0.0387(6) Uani 1.000000 .
N3 N 0.46792(14) 0.60156(13) 0.24552(11) 0.0387(6) Uani 1.000000 .
N4 N 0.36210(13) 0.57022(13) 0.21438(11) 0.0385(6) Uani 1.000000 .
C1 C 0.55658(17) 0.72306(17) 0.36196(14) 0.0411(7) Uani 1.000000 D
H1 H 0.6072(10) 0.7048(16) 0.3787(14) 0.048(9) Uiso 1.000000 D
C2 C 0.51020(17) 0.76583(17) 0.38718(14) 0.0417(7) Uani 1.000000 D
H2 H 0.5107(19) 0.7855(17) 0.4316(8) 0.058(10) Uiso 1.000000 D
C3 C 0.46797(17) 0.73574(16) 0.30006(14) 0.0400(7) Uani 1.000000 D
H3 H 0.4357(16) 0.7324(19) 0.2605(10) 0.057(10) Uiso 1.000000 D
C4 C 0.39067(16) 0.81051(16) 0.35571(13) 0.0400(7) Uani 1.000000 .
C5 C 0.32688(17) 0.79124(17) 0.32879(15) 0.0439(7) Uani 1.000000 D
H5 H 0.325(2) 0.7482(12) 0.3019(16) 0.073(13) Uiso 1.000000 D
C6 C 0.26498(18) 0.82729(17) 0.33606(16) 0.0473(8) Uani 1.000000 D
H6 H 0.2139(11) 0.816(2) 0.3158(16) 0.076(12) Uiso 1.000000 D
C7 C 0.26713(18) 0.88233(17) 0.37120(15) 0.0461(8) Uani 1.000000 .
C8 C 0.33006(18) 0.90144(17) 0.39935(15) 0.0456(7) Uani 1.000000 D
H8 H 0.3308(17) 0.9441(10) 0.4267(13) 0.050(9) Uiso 1.000000 D
C9 C 0.39246(18) 0.86548(16) 0.39080(14) 0.0424(7) Uani 1.000000 D
H9 H 0.4430(11) 0.8794(17) 0.4107(15) 0.059(10) Uiso 1.000000 D
C10 C 0.42443(17) 0.59165(17) 0.29438(14) 0.0420(7) Uani 1.000000 D
H10 H 0.4497(18) 0.5987(19) 0.3370(8) 0.062(11) Uiso 1.000000 D
C11 C 0.35865(17) 0.57208(16) 0.27532(14) 0.0427(7) Uani 1.000000 D
H11 H 0.3105(11) 0.5627(17) 0.3010(13) 0.054(10) Uiso 1.000000 D
C12 C 0.42870(16) 0.58838(15) 0.19817(13) 0.0385(7) Uani 1.000000 D
H12 H 0.4488(19) 0.5911(19) 0.1533(7) 0.061(11) Uiso 1.000000 D
C13 C 0.30504(16) 0.55162(16) 0.17572(14) 0.0398(7) Uani 1.000000 .
C14 C 0.25397(17) 0.50815(16) 0.19605(15) 0.0435(7) Uani 1.000000 D
H14 H 0.260(2) 0.4870(17) 0.2395(9) 0.065(11) Uiso 1.000000 D
C15 C 0.19809(17) 0.49020(17) 0.15887(16) 0.0462(7) Uani 1.000000 D
H15 H 0.1558(14) 0.4572(14) 0.1717(15) 0.059(10) Uiso 1.000000 D
C16 C 0.19498(16) 0.51515(17) 0.10193(15) 0.0444(7) Uani 1.000000 .
C17 C 0.24608(18) 0.55829(17) 0.08169(15) 0.0449(7) Uani 1.000000 D
H17 H 0.243(2) 0.5768(17) 0.0372(7) 0.065(11) Uiso 1.000000 D
C18 C 0.30179(17) 0.57735(17) 0.11926(15) 0.0436(7) Uani 1.000000 D
H18 H 0.3416(15) 0.6097(15) 0.1009(15) 0.059(10) Uiso 1.000000 D
Pt2 Pt -0.000714(6) 0.752977(6) 0.391356(5) 0.04048(4) Uani 1.000000 .
I3 I -0.024434(12) 0.652452(11) 0.456773(9) 0.03825(5) Uani 1.000000 .
I4 I -0.131301(11) 0.754749(11) 0.350870(9) 0.03800(5) Uani 1.000000 .
Cl3 Cl 0.48321(4) 0.58223(4) 0.45458(4) 0.04634(18) Uani 1.000000 .
Cl4 Cl 0.16658(5) 0.92651(5) 0.01762(4) 0.0592(2) Uani 1.000000 .
N5 N 0.10011(14) 0.75604(13) 0.42552(12) 0.0427(6) Uani 1.000000 .
N6 N 0.20990(14) 0.72718(13) 0.44929(11) 0.0401(6) Uani 1.000000 .
N7 N 0.02259(14) 0.82986(13) 0.33895(12) 0.0419(6) Uani 1.000000 .
N8 N 0.05775(14) 0.88297(13) 0.26024(12) 0.0423(6) Uani 1.000000 .
C19 C 0.12265(18) 0.79349(18) 0.47226(17) 0.0515(8) Uani 1.000000 D
H19 H 0.0893(17) 0.8302(14) 0.4926(16) 0.067(11) Uiso 1.000000 D
C20 C 0.19054(18) 0.77624(19) 0.48750(16) 0.0501(8) Uani 1.000000 D
H20 H 0.2253(16) 0.7906(17) 0.5235(11) 0.060(10) Uiso 1.000000 D
C21 C 0.15365(17) 0.71660(16) 0.41253(14) 0.0417(7) Uani 1.000000 D
H21 H 0.152(2) 0.6772(13) 0.3812(13) 0.063(11) Uiso 1.000000 D
C22 C 0.27602(16) 0.69308(15) 0.44906(13) 0.0389(7) Uani 1.000000 .
C23 C 0.33538(17) 0.71922(17) 0.47757(14) 0.0429(7) Uani 1.000000 D
H23 H 0.334(2) 0.7648(10) 0.5010(15) 0.066(12) Uiso 1.000000 D
C24 C 0.39946(17) 0.68486(16) 0.47932(14) 0.0428(7) Uani 1.000000 D
H24 H 0.4488(13) 0.701(2) 0.5002(17) 0.081(13) Uiso 1.000000 D
C25 C 0.40355(17) 0.62523(16) 0.45239(14) 0.0415(7) Uani 1.000000 .
C26 C 0.34425(17) 0.59892(16) 0.42381(14) 0.0422(7) Uani 1.000000 D
H26 H 0.3488(19) 0.5527(9) 0.4014(13) 0.053(9) Uiso 1.000000 D
C27 C 0.28033(17) 0.63304(16) 0.42222(14) 0.0425(7) Uani 1.000000 D
H27 H 0.2330(12) 0.6145(16) 0.4004(14) 0.058(10) Uiso 1.000000 D
C28 C -0.00544(19) 0.89113(17) 0.34239(17) 0.0485(8) Uani 1.000000 D
H28 H -0.0410(17) 0.9063(18) 0.3777(12) 0.063(11) Uiso 1.000000 D
C29 C 0.01591(19) 0.92451(17) 0.29375(16) 0.0476(8) Uani 1.000000 D
H29 H 0.009(2) 0.9728(9) 0.2767(17) 0.071(12) Uiso 1.000000 D
C30 C 0.06051(16) 0.82650(16) 0.28953(15) 0.0410(7) Uani 1.000000 D
H30 H 0.0862(19) 0.7836(11) 0.2726(16) 0.066(11) Uiso 1.000000 D
C31 C 0.08608(17) 0.89458(16) 0.20263(15) 0.0427(7) Uani 1.000000 .
C32 C 0.14876(18) 0.86421(16) 0.18406(16) 0.0472(8) Uani 1.000000 D
H32 H 0.1765(16) 0.8336(14) 0.2158(12) 0.054(10) Uiso 1.000000 D
C33 C 0.17342(18) 0.87417(18) 0.12660(17) 0.0494(8) Uani 1.000000 D
H33 H 0.2226(13) 0.8500(18) 0.1145(17) 0.074(12) Uiso 1.000000 D
C34 C 0.13597(19) 0.91428(17) 0.08899(16) 0.0498(8) Uani 1.000000 .
C35 C 0.07400(19) 0.94575(17) 0.10737(15) 0.0473(8) Uani 1.000000 D
H35 H 0.0464(18) 0.9778(15) 0.0770(13) 0.063(11) Uiso 1.000000 D
C36 C 0.04841(17) 0.93538(16) 0.16495(16) 0.0448(7) Uani 1.000000 D
H36 H -0.0018(11) 0.9564(17) 0.1801(15) 0.060(11) Uiso 1.000000 D


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 I1 2.5823(2) . ?
Pt1 I2 2.5871(2) . ?
Pt1 N1 2.041(3) . ?
Pt1 N3 2.039(3) . ?
Cl1 C7 1.734(3) . ?
Cl2 C16 1.731(3) . ?
N1 C1 1.383(4) . ?
N1 C3 1.329(4) . ?
N2 C2 1.383(4) . ?
N2 C3 1.349(4) . ?
N2 C4 1.427(4) . ?
N3 C10 1.385(4) . ?
N3 C12 1.324(4) . ?
N4 C11 1.380(4) . ?
N4 C12 1.347(4) . ?
N4 C13 1.429(4) . ?
C1 H1 1.084(10) . ?
C1 C2 1.363(5) . ?
C2 H2 1.083(10) . ?
C3 H3 1.079(10) . ?
C4 C5 1.393(4) . ?
C4 C9 1.390(4) . ?
C5 H5 1.081(10) . ?
C5 C6 1.384(4) . ?
C6 H6 1.083(10) . ?
C6 C7 1.392(5) . ?
C7 C8 1.391(5) . ?
C8 H8 1.081(10) . ?
C8 C9 1.394(5) . ?
C9 H9 1.083(10) . ?
C10 H10 1.082(10) . ?
C10 C11 1.360(4) . ?
C11 H11 1.085(10) . ?
C12 H12 1.083(10) . ?
C13 C14 1.389(4) . ?
C13 C18 1.385(5) . ?
C14 H14 1.083(10) . ?
C14 C15 1.388(4) . ?
C15 H15 1.083(10) . ?
C15 C16 1.389(5) . ?
C16 C17 1.384(5) . ?
C17 H17 1.078(10) . ?
C17 C18 1.397(4) . ?
C18 H18 1.083(10) . ?
Pt2 I3 2.5957(3) . ?
Pt2 I4 2.5976(2) . ?
Pt2 N5 2.030(3) . ?
Pt2 N7 2.035(3) . ?
Cl3 C25 1.732(3) . ?
Cl4 C34 1.730(4) . ?
N5 C19 1.377(4) . ?
N5 C21 1.323(4) . ?
N6 C20 1.383(4) . ?
N6 C21 1.355(4) . ?
N6 C22 1.420(4) . ?
N7 C28 1.377(4) . ?
N7 C30 1.323(4) . ?
N8 C29 1.387(4) . ?
N8 C30 1.347(4) . ?
N8 C31 1.425(4) . ?
C19 H19 1.084(10) . ?
C19 C20 1.358(5) . ?
C20 H20 1.082(10) . ?
C21 H21 1.084(10) . ?
C22 C23 1.389(4) . ?
C22 C27 1.389(4) . ?
C23 H23 1.086(10) . ?
C23 C24 1.390(4) . ?
C24 H24 1.085(10) . ?
C24 C25 1.382(5) . ?
C25 C26 1.391(4) . ?
C26 H26 1.088(10) . ?
C26 C27 1.385(4) . ?
C27 H27 1.081(10) . ?
C28 H28 1.084(10) . ?
C28 C29 1.359(5) . ?
C29 H29 1.083(10) . ?
C30 H30 1.081(10) . ?
C31 C32 1.391(4) . ?
C31 C36 1.391(5) . ?
C32 H32 1.090(10) . ?
C32 C33 1.393(5) . ?
C33 H33 1.078(10) . ?
C33 C34 1.379(5) . ?
C34 C35 1.389(5) . ?
C35 H35 1.086(10) . ?
C35 C36 1.403(5) . ?
C36 H36 1.087(10) . ?

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
I2 Pt1 I1 91.036(7) . . ?
N1 Pt1 I1 90.60(7) . . ?
N1 Pt1 I2 178.10(7) . . ?
N3 Pt1 I1 177.11(7) . . ?
N3 Pt1 I2 91.55(7) . . ?
N3 Pt1 N1 86.80(10) . . ?
C1 N1 Pt1 128.6(2) . . ?
C3 N1 Pt1 124.4(2) . . ?
C3 N1 C1 106.9(3) . . ?
C3 N2 C2 108.0(3) . . ?
C4 N2 C2 126.9(3) . . ?
C4 N2 C3 125.0(3) . . ?
C10 N3 Pt1 124.0(2) . . ?
C12 N3 Pt1 128.9(2) . . ?
C12 N3 C10 106.9(3) . . ?
C12 N4 C11 107.9(2) . . ?
C13 N4 C11 125.7(3) . . ?
C13 N4 C12 126.4(3) . . ?
H1 C1 N1 121.9(19) . . ?
C2 C1 N1 108.9(3) . . ?
C2 C1 H1 129.2(19) . . ?
C1 C2 N2 106.1(3) . . ?
H2 C2 N2 124.4(19) . . ?
H2 C2 C1 128.9(19) . . ?
N2 C3 N1 110.1(3) . . ?
H3 C3 N1 124(2) . . ?
H3 C3 N2 126(2) . . ?
C5 C4 N2 119.7(3) . . ?
C9 C4 N2 120.0(3) . . ?
C9 C4 C5 120.4(3) . . ?
H5 C5 C4 121(2) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119(2) . . ?
H6 C6 C5 124(2) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 117(2) . . ?
C6 C7 Cl1 118.4(3) . . ?
C8 C7 Cl1 120.3(3) . . ?
C8 C7 C6 121.3(3) . . ?
H8 C8 C7 120.4(18) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5(18) . . ?
C8 C9 C4 119.9(3) . . ?
H9 C9 C4 119(2) . . ?
H9 C9 C8 122(2) . . ?
H10 C10 N3 116(2) . . ?
C11 C10 N3 108.5(3) . . ?
C11 C10 H10 136(2) . . ?
C10 C11 N4 106.4(3) . . ?
H11 C11 N4 124.5(19) . . ?
H11 C11 C10 128.9(19) . . ?
N4 C12 N3 110.2(3) . . ?
H12 C12 N3 124(2) . . ?
H12 C12 N4 126(2) . . ?
C14 C13 N4 118.8(3) . . ?
C18 C13 N4 119.5(3) . . ?
C18 C13 C14 121.7(3) . . ?
H14 C14 C13 119(2) . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 121(2) . . ?
H15 C15 C14 123(2) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 117(2) . . ?
C15 C16 Cl2 119.8(3) . . ?
C17 C16 Cl2 118.9(3) . . ?
C17 C16 C15 121.3(3) . . ?
H17 C17 C16 120(2) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120(2) . . ?
C17 C18 C13 118.9(3) . . ?
H18 C18 C13 124.2(19) . . ?
H18 C18 C17 116.8(19) . . ?
I4 Pt2 I3 93.033(8) . . ?
N5 Pt2 I3 88.04(8) . . ?
N5 Pt2 I4 176.87(8) . . ?
N7 Pt2 I3 177.20(7) . . ?
N7 Pt2 I4 89.04(7) . . ?
N7 Pt2 N5 89.99(11) . . ?
C19 N5 Pt2 126.2(2) . . ?
C21 N5 Pt2 126.3(2) . . ?
C21 N5 C19 106.9(3) . . ?
C21 N6 C20 107.5(3) . . ?
C22 N6 C20 126.5(3) . . ?
C22 N6 C21 125.9(3) . . ?
C28 N7 Pt2 127.7(2) . . ?
C30 N7 Pt2 124.3(2) . . ?
C30 N7 C28 107.4(3) . . ?
C30 N8 C29 107.1(3) . . ?
C31 N8 C29 127.0(3) . . ?
C31 N8 C30 125.6(3) . . ?
H19 C19 N5 123(2) . . ?
C20 C19 N5 109.2(3) . . ?
C20 C19 H19 128(2) . . ?
C19 C20 N6 106.2(3) . . ?
H20 C20 N6 121(2) . . ?
H20 C20 C19 132(2) . . ?
N6 C21 N5 110.2(3) . . ?
H21 C21 N5 126(2) . . ?
H21 C21 N6 123(2) . . ?
C23 C22 N6 119.5(3) . . ?
C27 C22 N6 120.0(3) . . ?
C27 C22 C23 120.5(3) . . ?
H23 C23 C22 123(2) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 117(2) . . ?
H24 C24 C23 126(2) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 115(2) . . ?
C24 C25 Cl3 119.8(2) . . ?
C26 C25 Cl3 119.4(3) . . ?
C26 C25 C24 120.9(3) . . ?
H26 C26 C25 120.0(19) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.4(19) . . ?
C26 C27 C22 119.8(3) . . ?
H27 C27 C22 118(2) . . ?
H27 C27 C26 122(2) . . ?
H28 C28 N7 123(2) . . ?
C29 C28 N7 108.3(3) . . ?
C29 C28 H28 129(2) . . ?
C28 C29 N8 106.8(3) . . ?
H29 C29 N8 117(2) . . ?
H29 C29 C28 136(2) . . ?
N8 C30 N7 110.4(3) . . ?
H30 C30 N7 125(2) . . ?
H30 C30 N8 124(2) . . ?
C32 C31 N8 120.6(3) . . ?
C36 C31 N8 118.4(3) . . ?
C36 C31 C32 120.9(3) . . ?
H32 C32 C31 117.6(19) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 123.0(19) . . ?
H33 C33 C32 117(2) . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 124(2) . . ?
C33 C34 Cl4 119.8(3) . . ?
C35 C34 Cl4 118.9(3) . . ?
C35 C34 C33 121.3(3) . . ?
H35 C35 C34 119(2) . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 121(2) . . ?
C35 C36 C31 119.4(3) . . ?
H36 C36 C31 119(2) . . ?
H36 C36 C35 122(2) . . ?

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 -175.8(3) . . . . ?
Pt1 N1 C3 N2 176.0(3) . . . . ?
Pt1 N3 C10 C11 175.1(3) . . . . ?
Pt1 N3 C12 N4 -174.8(3) . . . . ?
Cl1 C7 C6 C5 179.8(3) . . . . ?
Cl1 C7 C8 C9 -178.6(3) . . . . ?
Cl2 C16 C15 C14 177.6(3) . . . . ?
Cl2 C16 C17 C18 -178.7(3) . . . . ?
N1 C1 C2 N2 0.1(3) . . . . ?
N1 C3 N2 C2 0.2(3) . . . . ?
N1 C3 N2 C4 -176.2(2) . . . . ?
N2 C4 C5 C6 -179.4(3) . . . . ?
N2 C4 C9 C8 -179.3(3) . . . . ?
N3 C10 C11 N4 -0.1(3) . . . . ?
N3 C12 N4 C11 0.2(3) . . . . ?
N3 C12 N4 C13 -179.3(2) . . . . ?
N4 C13 C14 C15 179.6(3) . . . . ?
N4 C13 C18 C17 179.4(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C9 C8 C7 -1.6(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C9 1.7(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C18 C17 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
Pt2 N5 C19 C20 171.8(3) . . . . ?
Pt2 N5 C21 N6 -171.7(3) . . . . ?
Pt2 N7 C28 C29 -170.6(3) . . . . ?
Pt2 N7 C30 N8 170.8(3) . . . . ?
Cl3 C25 C24 C23 -179.9(3) . . . . ?
Cl3 C25 C26 C27 179.7(3) . . . . ?
Cl4 C34 C33 C32 -179.9(3) . . . . ?
Cl4 C34 C35 C36 179.2(3) . . . . ?
N5 C19 C20 N6 -0.0(3) . . . . ?
N5 C21 N6 C20 -0.1(3) . . . . ?
N5 C21 N6 C22 178.8(2) . . . . ?
N6 C22 C23 C24 177.6(3) . . . . ?
N6 C22 C27 C26 -177.8(3) . . . . ?
N7 C28 C29 N8 -0.2(3) . . . . ?
N7 C30 N8 C29 0.5(3) . . . . ?
N7 C30 N8 C31 -173.1(2) . . . . ?
N8 C31 C32 C33 177.1(3) . . . . ?
N8 C31 C36 C35 -177.8(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C22 C27 C26 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C31 C36 C35 C34 0.9(4) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C1 H1 1 1.0830 0.0100 -0.0008
C2 H2 1 1.0830 0.0100 -0.0004
C3 H3 1 1.0830 0.0100 0.0036
C5 H5 1 1.0830 0.0100 0.0016
C6 H6 1 1.0830 0.0100 0.0002
C8 H8 1 1.0830 0.0100 0.0021
C9 H9 1 1.0830 0.0100 0.0003
C10 H10 1 1.0830 0.0100 0.0007
C11 H11 1 1.0830 0.0100 -0.0019
C12 H12 1 1.0830 0.0100 0.0005
C14 H14 1 1.0830 0.0100 0.0003
C15 H15 1 1.0830 0.0100 -0.0001
C17 H17 1 1.0830 0.0100 0.0053
C18 H18 1 1.0830 0.0100 -0.0004
C19 H19 1 1.0830 0.0100 -0.0013
C20 H20 1 1.0830 0.0100 0.0012
C21 H21 1 1.0830 0.0100 -0.0009
C23 H23 1 1.0830 0.0100 -0.0029
C24 H24 1 1.0830 0.0100 -0.0024
C26 H26 1 1.0830 0.0100 -0.0052
C27 H27 1 1.0830 0.0100 0.0021
C28 H28 1 1.0830 0.0100 -0.0007
C29 H29 1 1.0830 0.0100 -0.0001
C30 H30 1 1.0830 0.0100 0.0023
C32 H32 1 1.0830 0.0100 -0.0067
C33 H33 1 1.0830 0.0100 0.0046
C35 H35 1 1.0830 0.0100 -0.0034
C36 H36 1 1.0830 0.0100 -0.0039
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2211814'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_chemical_formula_moiety         'C18 H16 I2 N4 Pt'
_chemical_formula_sum            'C18 H16 I2 N4 Pt'
_chemical_formula_weight         737.241
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00130 0.00090 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
I -0.85610 1.19280 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
N 0.00300 0.00200 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
Pt -0.57770 5.73570 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

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

_symmetry_Int_Tables_number      2
_cell_length_a                   9.9023(2)
_cell_length_b                   10.1391(2)
_cell_length_c                   10.6636(2)
_cell_angle_alpha                67.159(1)
_cell_angle_beta                 81.854(1)
_cell_angle_gamma                81.997(1)
_cell_volume                     972.55(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    260945
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    5.557
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.1831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta Chimica Slovaca, 9, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_description       block
_exptl_crystal_F_000             667.970
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52244
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9990
_diffrn_reflns_theta_full        19.6637
_diffrn_reflns_theta_max         21.95
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4741
_reflns_number_total             4835
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.2931
_refine_diff_density_min         -1.5919
_refine_diff_density_rms         0.1382
_refine_ls_d_res_high            0.7501
_refine_ls_d_res_low             7.2671
_refine_ls_goodness_of_fit_ref   1.0499
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0165
_refine_ls_restrained_S_all      1.0481
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.6153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0454
_refine_special_details          
;Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         PBE0
   BASIS SET:      x2c-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   RELATIVISTIC:   DKH2
   DATE:           2022-10-08_12-11-32,Hirshfeld Atom Refinement of crystal structure.
;
_olex2_refinement_description    
;
1. Restrained distances
 C1-H1
 1.083 with sigma of 0.01
 C2-H2
 1.083 with sigma of 0.01
 C3-H3
 1.083 with sigma of 0.01
 C5-H5
 1.083 with sigma of 0.01
 C6-H6
 1.083 with sigma of 0.01
 C7-H7
 1.083 with sigma of 0.01
 C8-H8
 1.083 with sigma of 0.01
 C9-H9
 1.083 with sigma of 0.01
 C10-H10
 1.083 with sigma of 0.01
 C11-H11
 1.083 with sigma of 0.01
 C12-H12
 1.083 with sigma of 0.01
 C14-H14
 1.083 with sigma of 0.01
 C15-H15
 1.083 with sigma of 0.01
 C16-H16
 1.083 with sigma of 0.01
 C17-H17
 1.083 with sigma of 0.01
 C18-H18
 1.083 with sigma of 0.01
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Pt1 Pt 0.231071(8) 0.476723(8) 0.543776(8) 0.01544(4) Uani 1.000000 .
I1 I 0.216029(16) 0.330736(17) 0.805349(15) 0.01976(4) Uani 1.000000 .
I2 I 0.136211(17) 0.274293(16) 0.501414(16) 0.02057(5) Uani 1.000000 .
N1 N 0.2900(2) 0.6512(2) 0.5658(2) 0.0184(4) Uani 1.000000 .
N2 N 0.3827(2) 0.7919(2) 0.6358(2) 0.0188(4) Uani 1.000000 .
N3 N 0.2576(2) 0.5870(2) 0.3383(2) 0.0186(4) Uani 1.000000 .
N4 N 0.2244(2) 0.6887(2) 0.1216(2) 0.0184(4) Uani 1.000000 .
C1 C 0.2513(3) 0.7920(3) 0.4858(3) 0.0205(4) Uani 1.000000 D
H1 H 0.191(3) 0.814(3) 0.402(2) 0.031(8) Uiso 1.000000 D
C2 C 0.3084(3) 0.8804(3) 0.5286(2) 0.0201(4) Uani 1.000000 D
H2 H 0.302(4) 0.9964(11) 0.491(4) 0.040(9) Uiso 1.000000 D
C3 C 0.3692(2) 0.6536(3) 0.6549(3) 0.0190(4) Uani 1.000000 D
H3 H 0.417(3) 0.562(2) 0.732(3) 0.039(9) Uiso 1.000000 D
C4 C 0.4612(2) 0.8355(3) 0.7117(2) 0.0181(4) Uani 1.000000 .
C5 C 0.4203(2) 0.9638(3) 0.7323(3) 0.0204(4) Uani 1.000000 D
H5 H 0.327(2) 1.027(3) 0.692(3) 0.030(8) Uiso 1.000000 D
C6 C 0.4991(3) 1.0057(3) 0.8058(3) 0.0233(5) Uani 1.000000 D
H6 H 0.470(3) 1.101(2) 0.830(3) 0.021(7) Uiso 1.000000 D
C7 C 0.6163(3) 0.9214(3) 0.8591(3) 0.0238(5) Uani 1.000000 D
H7 H 0.677(3) 0.953(4) 0.918(3) 0.037(9) Uiso 1.000000 D
C8 C 0.6558(3) 0.7936(3) 0.8384(3) 0.0239(5) Uani 1.000000 D
H8 H 0.748(3) 0.728(4) 0.879(4) 0.056(11) Uiso 1.000000 D
C9 C 0.5787(3) 0.7506(3) 0.7646(3) 0.0215(5) Uani 1.000000 D
H9 H 0.615(4) 0.653(3) 0.745(4) 0.045(11) Uiso 1.000000 D
C10 C 0.3766(3) 0.6448(3) 0.2671(3) 0.0204(4) Uani 1.000000 D
H10 H 0.4706(18) 0.635(3) 0.312(3) 0.018(6) Uiso 1.000000 D
C11 C 0.3573(3) 0.7080(3) 0.1316(3) 0.0216(5) Uani 1.000000 D
H11 H 0.427(3) 0.751(4) 0.041(2) 0.044(10) Uiso 1.000000 D
C12 C 0.1681(2) 0.6152(3) 0.2485(2) 0.0191(4) Uani 1.000000 D
H12 H 0.0662(18) 0.581(4) 0.283(4) 0.046(10) Uiso 1.000000 D
C13 C 0.1554(2) 0.7432(3) -0.0001(2) 0.0195(4) Uani 1.000000 .
C14 C 0.1238(3) 0.6498(3) -0.0562(3) 0.0238(5) Uani 1.000000 D
H14 H 0.154(4) 0.5366(15) -0.005(4) 0.058(12) Uiso 1.000000 D
C15 C 0.0551(3) 0.7044(3) -0.1738(3) 0.0265(5) Uani 1.000000 D
H15 H 0.031(4) 0.637(4) -0.224(4) 0.047(10) Uiso 1.000000 D
C16 C 0.0179(3) 0.8517(3) -0.2331(3) 0.0270(5) Uani 1.000000 D
H16 H -0.034(4) 0.888(4) -0.326(2) 0.042(10) Uiso 1.000000 D
C17 C 0.0503(3) 0.9439(3) -0.1765(3) 0.0276(5) Uani 1.000000 D
H17 H 0.036(6) 1.0601(12) -0.222(5) 0.086(16) Uiso 1.000000 D
C18 C 0.1199(3) 0.8903(3) -0.0598(3) 0.0241(5) Uani 1.000000 D
H18 H 0.139(4) 0.961(3) -0.012(3) 0.040(9) Uiso 1.000000 D


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 I1 2.59455(18) . ?
Pt1 I2 2.58378(18) . ?
Pt1 N1 2.043(2) . ?
Pt1 N3 2.034(2) . ?
N1 C1 1.381(3) . ?
N1 C3 1.325(3) . ?
N2 C2 1.382(3) . ?
N2 C3 1.359(3) . ?
N2 C4 1.418(3) . ?
N3 C10 1.379(3) . ?
N3 C12 1.320(3) . ?
N4 C11 1.382(3) . ?
N4 C12 1.348(3) . ?
N4 C13 1.430(3) . ?
C1 H1 1.078(10) . ?
C1 C2 1.365(3) . ?
C2 H2 1.081(10) . ?
C3 H3 1.077(10) . ?
C4 C5 1.397(3) . ?
C4 C9 1.394(3) . ?
C5 H5 1.084(10) . ?
C5 C6 1.389(3) . ?
C6 H6 1.085(9) . ?
C6 C7 1.391(4) . ?
C7 H7 1.083(10) . ?
C7 C8 1.391(4) . ?
C8 H8 1.083(10) . ?
C8 C9 1.387(3) . ?
C9 H9 1.086(10) . ?
C10 H10 1.081(9) . ?
C10 C11 1.363(3) . ?
C11 H11 1.081(10) . ?
C12 H12 1.080(10) . ?
C13 C14 1.389(3) . ?
C13 C18 1.391(3) . ?
C14 H14 1.081(10) . ?
C14 C15 1.392(4) . ?
C15 H15 1.084(10) . ?
C15 C16 1.394(4) . ?
C16 H16 1.084(10) . ?
C16 C17 1.385(4) . ?
C17 H17 1.083(10) . ?
C17 C18 1.391(4) . ?
C18 H18 1.083(10) . ?

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
I2 Pt1 I1 91.457(5) . . ?
N1 Pt1 I1 92.19(6) . . ?
N1 Pt1 I2 173.92(6) . . ?
N3 Pt1 I1 175.88(6) . . ?
N3 Pt1 I2 89.46(6) . . ?
N3 Pt1 N1 87.26(8) . . ?
C1 N1 Pt1 124.22(16) . . ?
C3 N1 Pt1 128.36(17) . . ?
C3 N1 C1 107.4(2) . . ?
C3 N2 C2 107.78(19) . . ?
C4 N2 C2 126.7(2) . . ?
C4 N2 C3 125.5(2) . . ?
C10 N3 Pt1 125.10(16) . . ?
C12 N3 Pt1 127.62(17) . . ?
C12 N3 C10 107.3(2) . . ?
C12 N4 C11 107.8(2) . . ?
C13 N4 C11 126.5(2) . . ?
C13 N4 C12 125.6(2) . . ?
H1 C1 N1 119.1(17) . . ?
C2 C1 N1 108.7(2) . . ?
C2 C1 H1 132.2(17) . . ?
C1 C2 N2 106.3(2) . . ?
H2 C2 N2 123(2) . . ?
H2 C2 C1 130(2) . . ?
N2 C3 N1 109.8(2) . . ?
H3 C3 N1 126.6(19) . . ?
H3 C3 N2 123.6(19) . . ?
C5 C4 N2 119.6(2) . . ?
C9 C4 N2 119.7(2) . . ?
C9 C4 C5 120.7(2) . . ?
H5 C5 C4 119.1(18) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 H5 122.0(18) . . ?
H6 C6 C5 122.6(17) . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 116.5(17) . . ?
H7 C7 C6 121.2(19) . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7 119.0(19) . . ?
H8 C8 C7 120(2) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120(2) . . ?
C8 C9 C4 119.7(2) . . ?
H9 C9 C4 121(2) . . ?
H9 C9 C8 119(2) . . ?
H10 C10 N3 124.9(15) . . ?
C11 C10 N3 108.6(2) . . ?
C11 C10 H10 126.5(15) . . ?
C10 C11 N4 106.1(2) . . ?
H11 C11 N4 121(2) . . ?
H11 C11 C10 133(2) . . ?
N4 C12 N3 110.2(2) . . ?
H12 C12 N3 120(2) . . ?
H12 C12 N4 130(2) . . ?
C14 C13 N4 120.2(2) . . ?
C18 C13 N4 118.8(2) . . ?
C18 C13 C14 121.0(2) . . ?
H14 C14 C13 117(2) . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 123(2) . . ?
H15 C15 C14 122(2) . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 118(2) . . ?
H16 C16 C15 117(2) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 123(2) . . ?
H17 C17 C16 125(3) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 114(3) . . ?
C17 C18 C13 119.2(2) . . ?
H18 C18 C13 120.4(19) . . ?
H18 C18 C17 120(2) . . ?

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 179.8(2) . . . . ?
Pt1 N1 C3 N2 -179.7(2) . . . . ?
Pt1 N3 C10 C11 178.7(2) . . . . ?
Pt1 N3 C12 N4 -178.9(2) . . . . ?
N1 C1 C2 N2 0.0(2) . . . . ?
N1 C3 N2 C2 -0.3(2) . . . . ?
N1 C3 N2 C4 -179.3(2) . . . . ?
N2 C4 C5 C6 -179.4(2) . . . . ?
N2 C4 C9 C8 179.7(2) . . . . ?
N3 C10 C11 N4 0.5(2) . . . . ?
N3 C12 N4 C11 0.1(2) . . . . ?
N3 C12 N4 C13 -176.9(2) . . . . ?
N4 C13 C14 C15 179.2(2) . . . . ?
N4 C13 C18 C17 -178.7(2) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C4 C9 C8 C7 -0.3(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C13 C18 C17 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C1 H1 1 1.0830 0.0100 0.0050
C2 H2 1 1.0830 0.0100 0.0020
C3 H3 1 1.0830 0.0100 0.0059
C5 H5 1 1.0830 0.0100 -0.0012
C6 H6 1 1.0830 0.0100 -0.0024
C7 H7 1 1.0830 0.0100 -0.0001
C8 H8 1 1.0830 0.0100 0.0003
C9 H9 1 1.0830 0.0100 -0.0029
C10 H10 1 1.0830 0.0100 0.0016
C11 H11 1 1.0830 0.0100 0.0020
C12 H12 1 1.0830 0.0100 0.0028
C14 H14 1 1.0830 0.0100 0.0016
C15 H15 1 1.0830 0.0100 -0.0010
C16 H16 1 1.0830 0.0100 -0.0009
C17 H17 1 1.0830 0.0100 0.0003
C18 H18 1 1.0830 0.0100 0.0004
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2211815'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_chemical_formula_moiety         'C20 H20 I2 N4 O2 Pt'
_chemical_formula_sum            'C20 H20 I2 N4 O2 Pt'
_chemical_formula_weight         797.294
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00130 0.00090 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
I -0.85610 1.19280 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
N 0.00300 0.00200 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
O 0.00580 0.00360 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
Pt -0.57770 5.73570 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.6066(2)
_cell_length_b                   10.2403(1)
_cell_length_c                   30.3372(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.561(2)
_cell_angle_gamma                90
_cell_volume                     4533.18(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    186314
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.12
_exptl_absorpt_coefficient_mu    4.778
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.0791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta Chimica Slovaca, 9, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_description       plate
_exptl_crystal_F_000             2927.993
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.9710
_diffrn_reflns_Laue_measured_fraction_max 0.9689
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            102177
_diffrn_reflns_point_group_measured_fraction_full 0.9710
_diffrn_reflns_point_group_measured_fraction_max 0.9689
_diffrn_reflns_theta_full        19.6637
_diffrn_reflns_theta_max         20.52
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.9710
_diffrn_measured_fraction_theta_max 0.9689
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Incoatec Ag HB'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -18
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              -15
_reflns_number_gt                7711
_reflns_number_total             8991
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.5823
_refine_diff_density_min         -0.5163
_refine_diff_density_rms         0.1187
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             7.4159
_refine_ls_extinction_coef       0.0001
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9537
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     684
_refine_ls_number_reflns         8991
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0157
_refine_ls_restrained_S_all      0.9514
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0363
_refine_special_details          
;Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         PBE0
   BASIS SET:      ECP-def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-10-08_21-37-48,Hirshfeld Atom Refinement of crystal structure.
;
_olex2_refinement_description    
;
1. Restrained distances
 C1-H1
 1.083 with sigma of 0.01
 C2-H2
 1.083 with sigma of 0.01
 C3-H3
 1.083 with sigma of 0.01
 C5-H5
 1.083 with sigma of 0.01
 C6-H6
 1.083 with sigma of 0.01
 C8-H8
 1.083 with sigma of 0.01
 C9-H9
 1.083 with sigma of 0.01
 C11-H11
 1.083 with sigma of 0.01
 C12-H12
 1.083 with sigma of 0.01
 C13-H13
 1.083 with sigma of 0.01
 C15-H15
 1.083 with sigma of 0.01
 C16-H16
 1.083 with sigma of 0.01
 C18-H18
 1.083 with sigma of 0.01
 C19-H19
 1.083 with sigma of 0.01
 C21-H21
 1.083 with sigma of 0.01
 C22-H22
 1.083 with sigma of 0.01
 C23-H23
 1.083 with sigma of 0.01
 C25-H25
 1.083 with sigma of 0.01
 C26-H26
 1.083 with sigma of 0.01
 C28-H28
 1.083 with sigma of 0.01
 C29-H29
 1.083 with sigma of 0.01
 C31-H31
 1.083 with sigma of 0.01
 C32-H32
 1.083 with sigma of 0.01
 C33-H33
 1.083 with sigma of 0.01
 C35-H35
 1.083 with sigma of 0.01
 C36-H36
 1.083 with sigma of 0.01
 C38-H38
 1.083 with sigma of 0.01
 C39-H39
 1.083 with sigma of 0.01
 C10-H10a
 1.077 with sigma of 0.01
 C10-H10b
 1.077 with sigma of 0.01
 C10-H10c
 1.077 with sigma of 0.01
 C20-H20a
 1.077 with sigma of 0.01
 C20-H20b
 1.077 with sigma of 0.01
 C20-H20c
 1.077 with sigma of 0.01
 C30-H30a
 1.077 with sigma of 0.01
 C30-H30b
 1.077 with sigma of 0.01
 C30-H30c
 1.077 with sigma of 0.01
 C40-H40a
 1.077 with sigma of 0.01
 C40-H40b
 1.077 with sigma of 0.01
 C40-H40c
 1.077 with sigma of 0.01
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.137591(7) 0.357037(10) 0.799456(4) 0.02508(3) Uani 1.000000 .
I1 I 0.199029(13) 0.183993(18) 0.855034(7) 0.02272(5) Uani 1.000000 .
I2 I -0.029707(13) 0.279340(18) 0.808526(8) 0.02333(5) Uani 1.000000 .
O1 O 0.71111(15) 0.6901(2) 0.90426(9) 0.0393(6) Uani 1.000000 .
O2 O -0.09562(17) 0.5750(2) 0.51492(9) 0.0449(6) Uani 1.000000 .
N1 N 0.26615(16) 0.4274(2) 0.79265(9) 0.0258(6) Uani 1.000000 .
N2 N 0.40265(16) 0.5101(2) 0.80739(9) 0.0256(6) Uani 1.000000 .
N3 N 0.09656(16) 0.4876(2) 0.75170(9) 0.0261(6) Uani 1.000000 .
N4 N 0.04600(16) 0.5668(2) 0.68804(9) 0.0281(6) Uani 1.000000 .
C1 C 0.32605(19) 0.4610(3) 0.82454(11) 0.0253(7) Uani 1.000000 D
H1 H 0.310(2) 0.451(3) 0.8588(5) 0.046(10) Uiso 1.000000 D
C2 C 0.3044(2) 0.4578(3) 0.75287(11) 0.0271(7) Uani 1.000000 D
H2 H 0.271(2) 0.435(3) 0.7211(6) 0.051(11) Uiso 1.000000 D
C3 C 0.3890(2) 0.5099(3) 0.76204(12) 0.0292(7) Uani 1.000000 D
H3 H 0.4394(19) 0.545(3) 0.7397(10) 0.048(10) Uiso 1.000000 D
C4 C 0.48285(19) 0.5553(3) 0.83169(11) 0.0269(7) Uani 1.000000 .
C5 C 0.5512(2) 0.6192(3) 0.80994(12) 0.0307(7) Uani 1.000000 D
H5 H 0.540(2) 0.640(3) 0.7752(4) 0.048(10) Uiso 1.000000 D
C6 C 0.6295(2) 0.6638(3) 0.83294(12) 0.0318(7) Uani 1.000000 D
H6 H 0.6851(18) 0.710(3) 0.8162(12) 0.059(11) Uiso 1.000000 D
C7 C 0.6397(2) 0.6463(3) 0.87843(13) 0.0332(8) Uani 1.000000 .
C8 C 0.5709(2) 0.5802(4) 0.90001(14) 0.0419(9) Uani 1.000000 D
H8 H 0.581(3) 0.565(4) 0.9352(4) 0.075(14) Uiso 1.000000 D
C9 C 0.4935(2) 0.5345(3) 0.87651(13) 0.0382(8) Uani 1.000000 D
H9 H 0.448(2) 0.477(3) 0.8963(12) 0.068(13) Uiso 1.000000 D
C10 C 0.7814(2) 0.7583(4) 0.88310(14) 0.0411(9) Uani 1.000000 D
H10a H 0.819(2) 0.690(3) 0.8636(12) 0.073(13) Uiso 1.000000 D
H10b H 0.749(2) 0.841(2) 0.8665(11) 0.049(10) Uiso 1.000000 D
H10c H 0.831(2) 0.783(4) 0.9093(10) 0.071(13) Uiso 1.000000 D
C11 C 0.05533(19) 0.4584(3) 0.71349(11) 0.0270(7) Uani 1.000000 D
H11 H 0.041(2) 0.3602(16) 0.7019(12) 0.046(10) Uiso 1.000000 D
C12 C 0.1163(2) 0.6191(3) 0.75128(12) 0.0272(7) Uani 1.000000 D
H12 H 0.151(2) 0.664(3) 0.7798(8) 0.058(12) Uiso 1.000000 D
C13 C 0.0844(2) 0.6693(3) 0.71199(12) 0.0300(7) Uani 1.000000 D
H13 H 0.080(2) 0.7649(18) 0.6968(11) 0.046(10) Uiso 1.000000 D
C14 C 0.0092(2) 0.5727(3) 0.64390(11) 0.0292(7) Uani 1.000000 .
C15 C 0.0425(2) 0.6633(3) 0.61484(12) 0.0337(8) Uani 1.000000 D
H15 H 0.0962(19) 0.730(3) 0.6257(13) 0.064(12) Uiso 1.000000 D
C16 C 0.0081(2) 0.6689(3) 0.57136(13) 0.0355(8) Uani 1.000000 D
H16 H 0.034(2) 0.739(3) 0.5483(10) 0.054(11) Uiso 1.000000 D
C17 C -0.0591(2) 0.5802(3) 0.55666(12) 0.0348(8) Uani 1.000000 .
C18 C -0.0917(2) 0.4884(3) 0.58609(13) 0.0392(8) Uani 1.000000 D
H18 H -0.1468(17) 0.425(3) 0.5738(12) 0.051(10) Uiso 1.000000 D
C19 C -0.0579(2) 0.4850(3) 0.62940(13) 0.0363(8) Uani 1.000000 D
H19 H -0.081(3) 0.421(3) 0.6554(10) 0.070(13) Uiso 1.000000 D
C20 C -0.0679(3) 0.6718(4) 0.48451(15) 0.0495(10) Uani 1.000000 D
H20a H -0.112(3) 0.644(5) 0.4567(12) 0.12(2) Uiso 1.000000 D
H20b H -0.088(3) 0.767(2) 0.4962(15) 0.083(14) Uiso 1.000000 D
H20c H 0.0037(10) 0.663(4) 0.4772(14) 0.061(12) Uiso 1.000000 D
Pt2 Pt 0.159298(7) 0.638868(10) 0.900011(4) 0.02538(3) Uani 1.000000 .
I3 I 0.279164(13) 0.516915(18) 0.950903(8) 0.02361(5) Uani 1.000000 .
I4 I 0.283131(13) 0.785548(18) 0.866570(8) 0.02460(5) Uani 1.000000 .
O3 O -0.14904(16) -0.1310(2) 0.98274(9) 0.0368(6) Uani 1.000000 .
O4 O -0.25800(16) 0.6188(2) 0.65960(9) 0.0437(6) Uani 1.000000 .
N5 N 0.05567(16) 0.5338(2) 0.92581(9) 0.0258(6) Uani 1.000000 .
N6 N -0.03022(16) 0.3725(2) 0.94720(9) 0.0263(6) Uani 1.000000 .
N7 N 0.06232(16) 0.7292(2) 0.86065(9) 0.0258(6) Uani 1.000000 .
N8 N -0.04895(16) 0.7555(2) 0.81029(9) 0.0280(6) Uani 1.000000 .
C21 C 0.05034(19) 0.4051(3) 0.92969(11) 0.0259(7) Uani 1.000000 D
H21 H 0.1035(15) 0.337(2) 0.9213(11) 0.027(8) Uiso 1.000000 D
C22 C -0.0235(2) 0.5862(3) 0.94126(11) 0.0284(7) Uani 1.000000 D
H22 H -0.035(2) 0.6898(11) 0.9441(12) 0.042(9) Uiso 1.000000 D
C23 C -0.0777(2) 0.4870(3) 0.95446(12) 0.0299(7) Uani 1.000000 D
H23 H -0.1476(10) 0.487(3) 0.9652(11) 0.036(9) Uiso 1.000000 D
C24 C -0.05984(19) 0.2436(3) 0.95726(11) 0.0260(7) Uani 1.000000 .
C25 C -0.1251(2) 0.2256(3) 0.98838(12) 0.0317(7) Uani 1.000000 D
H25 H -0.150(2) 0.310(2) 1.0059(10) 0.039(9) Uiso 1.000000 D
C26 C -0.1574(2) 0.1013(3) 0.99812(12) 0.0317(7) Uani 1.000000 D
H26 H -0.2100(19) 0.094(3) 1.0221(10) 0.051(10) Uiso 1.000000 D
C27 C -0.1224(2) -0.0055(3) 0.97644(12) 0.0305(7) Uani 1.000000 .
C28 C -0.0559(2) 0.0127(3) 0.94533(12) 0.0313(7) Uani 1.000000 D
H28 H -0.027(2) -0.068(2) 0.9284(11) 0.052(10) Uiso 1.000000 D
C29 C -0.0250(2) 0.1364(3) 0.93545(12) 0.0300(7) Uani 1.000000 D
H29 H 0.021(2) 0.147(4) 0.9087(10) 0.072(13) Uiso 1.000000 D
C30 C -0.2205(3) -0.1529(3) 1.01228(15) 0.0431(9) Uani 1.000000 D
H30a H -0.2794(15) -0.094(3) 1.0038(12) 0.049(10) Uiso 1.000000 D
H30b H -0.239(3) -0.2550(14) 1.0107(14) 0.067(12) Uiso 1.000000 D
H30c H -0.198(3) -0.121(4) 1.0449(6) 0.075(14) Uiso 1.000000 D
C31 C 0.0043(2) 0.6682(3) 0.83289(11) 0.0267(7) Uani 1.000000 D
H31 H 0.003(3) 0.5626(10) 0.8304(14) 0.068(13) Uiso 1.000000 D
C32 C 0.0468(2) 0.8605(3) 0.85604(12) 0.0291(7) Uani 1.000000 D
H32 H 0.0910(18) 0.925(3) 0.8753(10) 0.037(9) Uiso 1.000000 D
C33 C -0.0229(2) 0.8790(3) 0.82500(12) 0.0308(7) Uani 1.000000 D
H33 H -0.062(2) 0.965(2) 0.8152(13) 0.057(11) Uiso 1.000000 D
C34 C -0.1085(2) 0.7263(3) 0.77304(12) 0.0298(7) Uani 1.000000 .
C35 C -0.1187(2) 0.8165(3) 0.73873(12) 0.0338(8) Uani 1.000000 D
H35 H -0.090(2) 0.9143(15) 0.7396(11) 0.039(9) Uiso 1.000000 D
C36 C -0.1700(2) 0.7850(3) 0.70022(13) 0.0390(8) Uani 1.000000 D
H36 H -0.176(3) 0.854(3) 0.6731(8) 0.054(11) Uiso 1.000000 D
C37 C -0.2104(2) 0.6618(3) 0.69618(13) 0.0368(8) Uani 1.000000 .
C38 C -0.2017(2) 0.5732(3) 0.73118(13) 0.0372(8) Uani 1.000000 D
H38 H -0.229(3) 0.475(2) 0.7288(18) 0.110(19) Uiso 1.000000 D
C39 C -0.1518(2) 0.6053(3) 0.76970(12) 0.0324(7) Uani 1.000000 D
H39 H -0.145(3) 0.532(3) 0.7956(9) 0.057(11) Uiso 1.000000 D
C40 C -0.2586(3) 0.7006(5) 0.62173(15) 0.0507(10) Uani 1.000000 D
H40a H -0.291(3) 0.653(4) 0.5935(10) 0.082(15) Uiso 1.000000 D
H40b H -0.298(2) 0.789(2) 0.6265(14) 0.065(12) Uiso 1.000000 D
H40c H -0.1911(13) 0.733(4) 0.6135(14) 0.069(12) Uiso 1.000000 D


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 I1 2.5794(2) . ?
Pt1 I2 2.5962(2) . ?
Pt1 N1 2.030(2) . ?
Pt1 N3 2.042(2) . ?
O1 C7 1.353(4) . ?
O1 C10 1.419(4) . ?
O2 C17 1.353(4) . ?
O2 C20 1.425(5) . ?
N1 C1 1.321(4) . ?
N1 C2 1.388(4) . ?
N2 C1 1.352(4) . ?
N2 C3 1.382(4) . ?
N2 C4 1.433(4) . ?
N3 C11 1.317(4) . ?
N3 C12 1.377(3) . ?
N4 C11 1.356(4) . ?
N4 C13 1.381(4) . ?
N4 C14 1.422(4) . ?
C1 H1 1.079(10) . ?
C2 H2 1.086(10) . ?
C2 C3 1.362(4) . ?
C3 H3 1.083(10) . ?
C4 C5 1.385(4) . ?
C4 C9 1.379(5) . ?
C5 H5 1.082(10) . ?
C5 C6 1.391(4) . ?
C6 H6 1.084(10) . ?
C6 C7 1.393(5) . ?
C7 C8 1.398(5) . ?
C8 H8 1.083(10) . ?
C8 C9 1.390(5) . ?
C9 H9 1.084(10) . ?
C10 H10a 1.082(10) . ?
C10 H10b 1.078(10) . ?
C10 H10c 1.081(10) . ?
C11 H11 1.082(10) . ?
C12 H12 1.085(10) . ?
C12 C13 1.361(5) . ?
C13 H13 1.083(10) . ?
C14 C15 1.384(4) . ?
C14 C19 1.386(4) . ?
C15 H15 1.082(10) . ?
C15 C16 1.391(5) . ?
C16 H16 1.084(10) . ?
C16 C17 1.397(5) . ?
C17 C18 1.394(5) . ?
C18 H18 1.089(10) . ?
C18 C19 1.383(5) . ?
C19 H19 1.090(10) . ?
C20 H20a 1.079(10) . ?
C20 H20b 1.080(10) . ?
C20 H20c 1.082(10) . ?
Pt2 I3 2.6014(2) . ?
Pt2 I4 2.5925(2) . ?
Pt2 N5 2.041(2) . ?
Pt2 N7 2.034(2) . ?
O3 C27 1.359(3) . ?
O3 C30 1.424(4) . ?
O4 C37 1.356(4) . ?
O4 C40 1.422(5) . ?
N5 C21 1.325(3) . ?
N5 C22 1.376(4) . ?
N6 C21 1.354(4) . ?
N6 C23 1.384(3) . ?
N6 C24 1.426(3) . ?
N7 C31 1.324(4) . ?
N7 C32 1.369(3) . ?
N8 C31 1.351(4) . ?
N8 C33 1.389(4) . ?
N8 C34 1.426(4) . ?
C21 H21 1.079(9) . ?
C22 H22 1.077(10) . ?
C22 C23 1.359(4) . ?
C23 H23 1.085(10) . ?
C24 C25 1.384(4) . ?
C24 C29 1.390(4) . ?
C25 H25 1.086(10) . ?
C25 C26 1.394(4) . ?
C26 H26 1.083(10) . ?
C26 C27 1.386(4) . ?
C27 C28 1.396(4) . ?
C28 H28 1.074(10) . ?
C28 C29 1.383(4) . ?
C29 H29 1.079(10) . ?
C30 H30a 1.073(10) . ?
C30 H30b 1.079(10) . ?
C30 H30c 1.079(10) . ?
C31 H31 1.084(10) . ?
C32 H32 1.076(10) . ?
C32 C33 1.369(4) . ?
C33 H33 1.085(10) . ?
C34 C35 1.394(4) . ?
C34 C39 1.393(4) . ?
C35 H35 1.085(9) . ?
C35 C36 1.397(5) . ?
C36 H36 1.083(10) . ?
C36 C37 1.397(5) . ?
C37 C38 1.398(5) . ?
C38 H38 1.082(10) . ?
C38 C39 1.389(5) . ?
C39 H39 1.091(10) . ?
C40 H40a 1.078(10) . ?
C40 H40b 1.079(10) . ?
C40 H40c 1.080(10) . ?

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
I2 Pt1 I1 91.249(7) . . ?
N1 Pt1 I1 90.80(7) . . ?
N1 Pt1 I2 177.05(6) . . ?
N3 Pt1 I1 175.08(7) . . ?
N3 Pt1 I2 91.61(7) . . ?
N3 Pt1 N1 86.50(10) . . ?
C10 O1 C7 117.1(3) . . ?
C20 O2 C17 117.9(3) . . ?
C1 N1 Pt1 127.1(2) . . ?
C2 N1 Pt1 125.3(2) . . ?
C2 N1 C1 107.4(2) . . ?
C3 N2 C1 107.3(3) . . ?
C4 N2 C1 126.4(3) . . ?
C4 N2 C3 126.3(3) . . ?
C11 N3 Pt1 125.74(19) . . ?
C12 N3 Pt1 126.3(2) . . ?
C12 N3 C11 107.6(3) . . ?
C13 N4 C11 107.1(3) . . ?
C14 N4 C11 126.5(3) . . ?
C14 N4 C13 126.3(3) . . ?
N2 C1 N1 110.3(3) . . ?
H1 C1 N1 121.2(19) . . ?
H1 C1 N2 128.4(19) . . ?
H2 C2 N1 123(2) . . ?
C3 C2 N1 107.9(3) . . ?
C3 C2 H2 129(2) . . ?
C2 C3 N2 107.1(3) . . ?
H3 C3 N2 123(2) . . ?
H3 C3 C2 130(2) . . ?
C5 C4 N2 119.8(3) . . ?
C9 C4 N2 120.8(3) . . ?
C9 C4 C5 119.4(3) . . ?
H5 C5 C4 118.4(19) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 120.8(19) . . ?
H6 C6 C5 122(2) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 118(2) . . ?
C6 C7 O1 125.2(3) . . ?
C8 C7 O1 116.2(3) . . ?
C8 C7 C6 118.6(3) . . ?
H8 C8 C7 117(2) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 122(2) . . ?
C8 C9 C4 120.5(3) . . ?
H9 C9 C4 126(2) . . ?
H9 C9 C8 114(2) . . ?
H10a C10 O1 109(2) . . ?
H10b C10 O1 106.8(19) . . ?
H10b C10 H10a 118(3) . . ?
H10c C10 O1 105(2) . . ?
H10c C10 H10a 103(3) . . ?
H10c C10 H10b 115(3) . . ?
N4 C11 N3 110.2(3) . . ?
H11 C11 N3 125(2) . . ?
H11 C11 N4 124(2) . . ?
H12 C12 N3 120(2) . . ?
C13 C12 N3 108.3(3) . . ?
C13 C12 H12 132(2) . . ?
C12 C13 N4 106.8(3) . . ?
H13 C13 N4 117(2) . . ?
H13 C13 C12 136(2) . . ?
C15 C14 N4 119.9(3) . . ?
C19 C14 N4 120.3(3) . . ?
C19 C14 C15 119.8(3) . . ?
H15 C15 C14 120(2) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119(2) . . ?
H16 C16 C15 121(2) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 119(2) . . ?
C16 C17 O2 124.5(3) . . ?
C18 C17 O2 116.2(3) . . ?
C18 C17 C16 119.3(3) . . ?
H18 C18 C17 117(2) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 122(2) . . ?
C18 C19 C14 120.2(3) . . ?
H19 C19 C14 113(2) . . ?
H19 C19 C18 127(2) . . ?
H20a C20 O2 98(3) . . ?
H20b C20 O2 109(3) . . ?
H20b C20 H20a 109(4) . . ?
H20c C20 O2 112(2) . . ?
H20c C20 H20a 112(4) . . ?
H20c C20 H20b 115(3) . . ?
I4 Pt2 I3 92.725(7) . . ?
N5 Pt2 I3 90.59(7) . . ?
N5 Pt2 I4 176.07(7) . . ?
N7 Pt2 I3 177.99(7) . . ?
N7 Pt2 I4 89.22(7) . . ?
N7 Pt2 N5 87.48(10) . . ?
C30 O3 C27 117.4(3) . . ?
C40 O4 C37 117.0(3) . . ?
C21 N5 Pt2 127.3(2) . . ?
C22 N5 Pt2 125.03(19) . . ?
C22 N5 C21 107.7(2) . . ?
C23 N6 C21 107.7(2) . . ?
C24 N6 C21 126.1(2) . . ?
C24 N6 C23 126.2(2) . . ?
C31 N7 Pt2 124.59(19) . . ?
C32 N7 Pt2 127.9(2) . . ?
C32 N7 C31 107.5(3) . . ?
C33 N8 C31 107.2(3) . . ?
C34 N8 C31 125.5(3) . . ?
C34 N8 C33 126.4(3) . . ?
N6 C21 N5 109.6(3) . . ?
H21 C21 N5 124.9(16) . . ?
H21 C21 N6 125.5(15) . . ?
H22 C22 N5 122.9(18) . . ?
C23 C22 N5 108.5(3) . . ?
C23 C22 H22 128.4(18) . . ?
C22 C23 N6 106.5(3) . . ?
H23 C23 N6 122.2(16) . . ?
H23 C23 C22 131.0(16) . . ?
C25 C24 N6 119.6(3) . . ?
C29 C24 N6 120.5(3) . . ?
C29 C24 C25 119.8(3) . . ?
H25 C25 C24 119.3(17) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.6(18) . . ?
H26 C26 C25 117.3(19) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 123.7(19) . . ?
C26 C27 O3 124.4(3) . . ?
C28 C27 O3 115.7(3) . . ?
C28 C27 C26 119.9(3) . . ?
H28 C28 C27 121.6(19) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 117.6(19) . . ?
C28 C29 C24 119.4(3) . . ?
H29 C29 C24 122(2) . . ?
H29 C29 C28 118(2) . . ?
H30a C30 O3 111.3(19) . . ?
H30b C30 O3 108(2) . . ?
H30b C30 H30a 110(3) . . ?
H30c C30 O3 109(2) . . ?
H30c C30 H30a 105(3) . . ?
H30c C30 H30b 113(3) . . ?
N8 C31 N7 110.4(2) . . ?
H31 C31 N7 121(2) . . ?
H31 C31 N8 128(2) . . ?
H32 C32 N7 116.9(17) . . ?
C33 C32 N7 108.7(3) . . ?
C33 C32 H32 134.4(17) . . ?
C32 C33 N8 106.2(3) . . ?
H33 C33 N8 122(2) . . ?
H33 C33 C32 132(2) . . ?
C35 C34 N8 119.6(3) . . ?
C39 C34 N8 120.2(3) . . ?
C39 C34 C35 120.1(3) . . ?
H35 C35 C34 124.3(18) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 115.2(18) . . ?
H36 C36 C35 120(2) . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120(2) . . ?
C36 C37 O4 124.4(3) . . ?
C38 C37 O4 115.9(3) . . ?
C38 C37 C36 119.7(3) . . ?
H38 C38 C37 122(3) . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 117(3) . . ?
C38 C39 C34 119.4(3) . . ?
H39 C39 C34 122(2) . . ?
H39 C39 C38 118(2) . . ?
H40a C40 O4 111(2) . . ?
H40b C40 O4 112(2) . . ?
H40b C40 H40a 106(3) . . ?
H40c C40 O4 113(2) . . ?
H40c C40 H40a 109(3) . . ?
H40c C40 H40b 106(3) . . ?

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 N2 -176.8(2) . . . . ?
Pt1 N1 C2 C3 176.1(3) . . . . ?
Pt1 N3 C11 N4 -174.0(2) . . . . ?
Pt1 N3 C12 C13 174.1(3) . . . . ?
O1 C7 C6 C5 -177.3(3) . . . . ?
O1 C7 C8 C9 178.3(3) . . . . ?
O2 C17 C16 C15 -178.4(3) . . . . ?
O2 C17 C18 C19 179.4(3) . . . . ?
N1 C1 N2 C3 1.4(3) . . . . ?
N1 C1 N2 C4 -179.2(2) . . . . ?
N1 C2 C3 N2 0.5(3) . . . . ?
N2 C4 C5 C6 -180.0(3) . . . . ?
N2 C4 C9 C8 -179.1(3) . . . . ?
N3 C11 N4 C13 0.3(3) . . . . ?
N3 C11 N4 C14 176.6(2) . . . . ?
N3 C12 C13 N4 -0.9(3) . . . . ?
N4 C14 C15 C16 179.0(3) . . . . ?
N4 C14 C19 C18 -178.1(3) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C4 C9 C8 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 1.8(4) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C14 C19 C18 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
Pt2 N5 C21 N6 -178.1(3) . . . . ?
Pt2 N5 C22 C23 177.9(3) . . . . ?
Pt2 N7 C31 N8 -177.6(3) . . . . ?
Pt2 N7 C32 C33 177.9(3) . . . . ?
O3 C27 C26 C25 -179.3(3) . . . . ?
O3 C27 C28 C29 178.6(3) . . . . ?
O4 C37 C36 C35 -176.9(3) . . . . ?
O4 C37 C38 C39 177.9(3) . . . . ?
N5 C21 N6 C23 0.2(3) . . . . ?
N5 C21 N6 C24 -178.5(2) . . . . ?
N5 C22 C23 N6 0.5(3) . . . . ?
N6 C24 C25 C26 178.2(3) . . . . ?
N6 C24 C29 C28 -179.0(3) . . . . ?
N7 C31 N8 C33 -0.3(3) . . . . ?
N7 C31 N8 C34 169.5(2) . . . . ?
N7 C32 C33 N8 -0.7(3) . . . . ?
N8 C34 C35 C36 174.1(3) . . . . ?
N8 C34 C39 C38 -173.2(3) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C24 C29 C28 C27 0.9(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C34 C39 C38 C37 -1.3(4) . . . . ?
C35 C36 C37 C38 2.2(4) . . . . ?
C36 C37 C38 C39 -1.2(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C1 H1 1 1.0830 0.0100 0.0045
C2 H2 1 1.0830 0.0100 -0.0031
C3 H3 1 1.0830 0.0100 0.0003
C5 H5 1 1.0830 0.0100 0.0009
C6 H6 1 1.0830 0.0100 -0.0007
C8 H8 1 1.0830 0.0100 0.0003
C9 H9 1 1.0830 0.0100 -0.0008
C10 H10a 1 1.0770 0.0100 -0.0046
C10 H10b 1 1.0770 0.0100 -0.0010
C10 H10c 1 1.0770 0.0100 -0.0038
C11 H11 1 1.0830 0.0100 0.0006
C12 H12 1 1.0830 0.0100 -0.0016
C13 H13 1 1.0830 0.0100 -0.0004
C15 H15 1 1.0830 0.0100 0.0010
C16 H16 1 1.0830 0.0100 -0.0013
C18 H18 1 1.0830 0.0100 -0.0056
C19 H19 1 1.0830 0.0100 -0.0069
C20 H20a 1 1.0770 0.0100 -0.0017
C20 H20b 1 1.0770 0.0100 -0.0026
C20 H20c 1 1.0770 0.0100 -0.0046
C21 H21 1 1.0830 0.0100 0.0040
C22 H22 1 1.0830 0.0100 0.0056
C23 H23 1 1.0830 0.0100 -0.0025
C25 H25 1 1.0830 0.0100 -0.0032
C26 H26 1 1.0830 0.0100 -0.0005
C28 H28 1 1.0830 0.0100 0.0088
C29 H29 1 1.0830 0.0100 0.0044
C30 H30a 1 1.0770 0.0100 0.0042
C30 H30b 1 1.0770 0.0100 -0.0017
C30 H30c 1 1.0770 0.0100 -0.0023
C31 H31 1 1.0830 0.0100 -0.0014
C32 H32 1 1.0830 0.0100 0.0075
C33 H33 1 1.0830 0.0100 -0.0019
C35 H35 1 1.0830 0.0100 -0.0019
C36 H36 1 1.0830 0.0100 -0.0002
C38 H38 1 1.0830 0.0100 0.0009
C39 H39 1 1.0830 0.0100 -0.0080
C40 H40a 1 1.0770 0.0100 -0.0008
C40 H40b 1 1.0770 0.0100 -0.0025
C40 H40c 1 1.0770 0.0100 -0.0029

