# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_2222_a
_database_code_depnum_ccdc_archive 'CCDC 2078039'
loop_
_audit_author_name
_audit_author_address
'Yuan Li'
;Nanjing University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-09-19 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H23 N3 O Pt'
_chemical_formula_sum            'C40 H23 N3 O Pt'
_chemical_formula_weight         756.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.2459 5.8220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.7121(5)
_cell_length_b                   13.4863(7)
_cell_length_c                   21.4355(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2807.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      53.944
_cell_measurement_theta_min      3.369
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    6.841
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18466
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.944
_diffrn_reflns_theta_min         3.368
_diffrn_ambient_temperature      190.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4906
_reflns_number_total             5088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.074(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+2.7538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.926(17)
 0.074(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C12(H12), C39(H39), C34(H34), C1(H1), C27(H27), C16(H16), C36(H36),
 C30(H30), C29(H29), C17(H17), C13(H13), C28(H28), C18(H18), C19(H19), C22(H22),
  C38(H38), C37(H37), C9(H9), C23(H23), C3(H3), C8(H8), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2A Pt -0.61078(3) -0.63170(2) -0.28456(2) 0.02817(10) Uani 1 1 d . . . . .
O1 O -0.7747(9) -0.6468(5) -0.4230(3) 0.062(2) Uani 1 1 d . . . . .
C7 C -0.3288(11) -0.5886(6) -0.3230(4) 0.044(2) Uani 1 1 d . . . . .
C40 C -0.6217(8) -0.5256(5) -0.1587(3) 0.0257(15) Uani 1 1 d . . . . .
C11 C -0.3225(8) -0.6254(5) -0.2158(4) 0.0385(17) Uani 1 1 d . . . . .
N2 N -0.6855(6) -0.6019(4) -0.1923(2) 0.0249(13) Uani 1 1 d . . . . .
C6 C -0.6364(11) -0.6306(6) -0.4245(3) 0.047(2) Uani 1 1 d . . . . .
C33 C -0.8226(8) -0.6367(6) -0.1022(3) 0.0309(15) Uani 1 1 d . . . . .
H33 H -0.898181 -0.671590 -0.084624 0.037 Uiso 1 1 calc R U . . .
N3 N -0.8597(7) -0.7216(4) -0.2011(3) 0.0312(16) Uani 1 1 d . . . . .
C35 C -0.6458(8) -0.5147(5) -0.0943(3) 0.0298(17) Uani 1 1 d . . . . .
C25 C -0.8850(11) -0.7119(5) -0.2662(3) 0.0376(19) Uani 1 1 d . . . . .
C15 C -0.3706(8) -0.6818(6) -0.1633(3) 0.0311(17) Uani 1 1 d . . . . .
C10 C -0.1965(9) -0.5701(6) -0.2081(5) 0.045(2) Uani 1 1 d . . . . .
C5 C -0.5517(11) -0.6265(6) -0.3724(4) 0.047(2) Uani 1 1 d . . . . .
C21 C -0.8464(11) -0.6776(7) -0.3718(4) 0.048(3) Uani 1 1 d . . . . .
C12 C -0.1393(10) -0.5581(7) -0.1503(6) 0.059(3) Uani 1 1 d . . . . .
H12 H -0.059653 -0.517816 -0.146001 0.071 Uiso 1 1 calc R U . . .
C32 C -0.7867(7) -0.6528(5) -0.1658(3) 0.0239(16) Uani 1 1 d . . . . .
C4 C -0.4109(12) -0.6005(6) -0.3799(4) 0.051(3) Uani 1 1 d . . . . .
C39 C -0.5312(8) -0.4604(5) -0.1881(3) 0.0301(17) Uani 1 1 d . . . . .
H39 H -0.517860 -0.464243 -0.231914 0.036 Uiso 1 1 calc R U . . .
C24 C -1.0081(9) -0.7628(6) -0.2790(5) 0.044(2) Uani 1 1 d . . . . .
C34 C -0.7510(9) -0.5729(6) -0.0669(3) 0.0342(18) Uani 1 1 d . . . . .
H34 H -0.770759 -0.566700 -0.023718 0.041 Uiso 1 1 calc R U . . .
C31 C -0.9631(8) -0.7867(6) -0.1759(4) 0.0374(19) Uani 1 1 d . . . . .
C14 C -0.3066(9) -0.6682(7) -0.1045(4) 0.044(2) Uani 1 1 d . . . . .
C1 C -0.5793(16) -0.6183(8) -0.4830(4) 0.077(4) Uani 1 1 d . . . . .
H1 H -0.636829 -0.625096 -0.518610 0.092 Uiso 1 1 calc R U . . .
C27 C -1.1671(9) -0.8739(7) -0.2114(6) 0.064(3) Uani 1 1 d . . . . .
H27 H -1.233593 -0.888811 -0.242529 0.077 Uiso 1 1 calc R U . . .
C16 C -0.4723(8) -0.7568(6) -0.1700(3) 0.0288(16) Uani 1 1 d . . . . .
H16 H -0.512317 -0.768559 -0.209725 0.035 Uiso 1 1 calc R U . . .
C26 C -1.0564(9) -0.8086(6) -0.2238(5) 0.046(2) Uani 1 1 d . . . . .
C36 C -0.5718(10) -0.4423(6) -0.0600(3) 0.042(2) Uani 1 1 d . . . . .
H36 H -0.587115 -0.435173 -0.016459 0.051 Uiso 1 1 calc R U . . .
C30 C -0.9699(9) -0.8325(6) -0.1188(4) 0.045(2) Uani 1 1 d . . . . .
H30 H -0.901266 -0.820716 -0.088135 0.054 Uiso 1 1 calc R U . . .
C29 C -1.0790(10) -0.8963(7) -0.1066(6) 0.061(3) Uani 1 1 d . . . . .
H29 H -1.087119 -0.926725 -0.066843 0.073 Uiso 1 1 calc R U . . .
C17 C -0.5133(9) -0.8121(7) -0.1200(4) 0.043(2) Uani 1 1 d . . . . .
H17 H -0.581135 -0.862175 -0.125077 0.052 Uiso 1 1 calc R U . . .
C13 C -0.1942(11) -0.6028(8) -0.0984(5) 0.062(3) Uani 1 1 d . . . . .
H13 H -0.156480 -0.589572 -0.058352 0.074 Uiso 1 1 calc R U . . .
C28 C -1.1751(12) -0.9154(7) -0.1520(8) 0.076(4) Uani 1 1 d . . . . .
H28 H -1.249672 -0.958503 -0.142638 0.091 Uiso 1 1 calc R U . . .
C18 C -0.4553(11) -0.7949(8) -0.0611(4) 0.057(3) Uani 1 1 d . . . . .
H18 H -0.486952 -0.831012 -0.025913 0.068 Uiso 1 1 calc R U . . .
C19 C -0.3529(11) -0.7260(8) -0.0545(4) 0.057(3) Uani 1 1 d . . . . .
H19 H -0.311910 -0.717027 -0.014617 0.068 Uiso 1 1 calc R U . . .
C22 C -0.9740(12) -0.7247(8) -0.3860(5) 0.062(3) Uani 1 1 d . . . . .
H22 H -1.005192 -0.726474 -0.427966 0.075 Uiso 1 1 calc R U . . .
C20 C -0.7971(10) -0.6680(6) -0.3099(3) 0.037(2) Uani 1 1 d . . . . .
N1 N -0.3926(8) -0.6216(4) -0.2701(3) 0.0374(15) Uani 1 1 d . . . . .
C38 C -0.4622(9) -0.3916(6) -0.1544(4) 0.0387(18) Uani 1 1 d . . . . .
H38 H -0.400718 -0.347815 -0.175154 0.046 Uiso 1 1 calc R U . . .
C37 C -0.4793(10) -0.3834(6) -0.0894(4) 0.049(2) Uani 1 1 d . . . . .
H37 H -0.426411 -0.336915 -0.066252 0.058 Uiso 1 1 calc R U . . .
C9 C -0.1389(12) -0.5294(7) -0.2644(6) 0.067(4) Uani 1 1 d . . . . .
H9 H -0.057300 -0.490701 -0.262257 0.081 Uiso 1 1 calc R U . . .
C23 C -1.0510(12) -0.7667(7) -0.3410(5) 0.059(3) Uani 1 1 d . . . . .
H23 H -1.134782 -0.799008 -0.351515 0.071 Uiso 1 1 calc R U . . .
C3 C -0.3564(15) -0.5853(7) -0.4400(5) 0.073(4) Uani 1 1 d . . . . .
H3 H -0.262583 -0.567635 -0.445802 0.088 Uiso 1 1 calc R U . . .
C8 C -0.1994(12) -0.5456(7) -0.3201(6) 0.061(3) Uani 1 1 d . . . . .
H8 H -0.153197 -0.527405 -0.357452 0.073 Uiso 1 1 calc R U . . .
C2 C -0.4456(18) -0.5970(8) -0.4914(5) 0.084(5) Uani 1 1 d . . . . .
H2 H -0.410569 -0.589803 -0.532548 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt2A N2 2.144(5) . ?
Pt2A C5 1.969(8) . ?
Pt2A C20 1.952(9) . ?
Pt2A N1 2.146(7) . ?
O1 C6 1.361(12) . ?
O1 C21 1.363(12) . ?
C7 C4 1.465(14) . ?
C7 N1 1.367(10) . ?
C7 C8 1.385(15) . ?
C40 N2 1.400(9) . ?
C40 C35 1.408(9) . ?
C40 C39 1.394(10) . ?
C11 C15 1.436(10) . ?
C11 C10 1.442(12) . ?
C11 N1 1.350(11) . ?
N2 C32 1.326(9) . ?
C6 C5 1.389(12) . ?
C6 C1 1.382(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.424(9) . ?
C33 C34 1.341(11) . ?
N3 C25 1.422(10) . ?
N3 C32 1.391(9) . ?
N3 C31 1.440(10) . ?
C35 C34 1.415(11) . ?
C35 C36 1.418(10) . ?
C25 C24 1.406(13) . ?
C25 C20 1.398(12) . ?
C15 C14 1.417(11) . ?
C15 C16 1.420(11) . ?
C10 C12 1.366(15) . ?
C10 C9 1.439(14) . ?
C5 C4 1.420(14) . ?
C21 C22 1.426(15) . ?
C21 C20 1.417(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(16) . ?
C4 C3 1.409(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.352(10) . ?
C24 C26 1.416(14) . ?
C24 C23 1.394(13) . ?
C34 H34 0.9500 . ?
C31 C26 1.401(12) . ?
C31 C30 1.371(12) . ?
C14 C13 1.410(14) . ?
C14 C19 1.400(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.342(19) . ?
C27 H27 0.9500 . ?
C27 C26 1.414(13) . ?
C27 C28 1.393(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(12) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.373(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(13) . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.369(15) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.345(16) . ?
C38 H38 0.9500 . ?
C38 C37 1.409(11) . ?
C37 H37 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.350(16) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.410(19) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt2A N1 100.9(2) . . ?
C5 Pt2A N2 166.8(3) . . ?
C5 Pt2A N1 81.2(3) . . ?
C20 Pt2A N2 89.4(3) . . ?
C20 Pt2A C5 90.8(4) . . ?
C20 Pt2A N1 166.3(3) . . ?
C6 O1 C21 124.9(7) . . ?
N1 C7 C4 114.0(8) . . ?
N1 C7 C8 120.7(10) . . ?
C8 C7 C4 125.3(9) . . ?
N2 C40 C35 120.5(6) . . ?
C39 C40 N2 120.7(6) . . ?
C39 C40 C35 118.8(6) . . ?
C15 C11 C10 117.4(8) . . ?
N1 C11 C15 122.1(8) . . ?
N1 C11 C10 120.5(8) . . ?
C40 N2 Pt2A 117.5(4) . . ?
C32 N2 Pt2A 123.3(4) . . ?
C32 N2 C40 119.2(6) . . ?
O1 C6 C5 124.9(8) . . ?
O1 C6 C1 115.9(9) . . ?
C1 C6 C5 119.2(11) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C34 C33 C32 120.7(7) . . ?
C25 N3 C31 107.7(7) . . ?
C32 N3 C25 124.1(6) . . ?
C32 N3 C31 123.9(6) . . ?
C40 C35 C34 117.9(7) . . ?
C40 C35 C36 119.7(7) . . ?
C34 C35 C36 122.2(7) . . ?
C24 C25 N3 107.1(8) . . ?
C20 C25 N3 126.2(8) . . ?
C20 C25 C24 126.6(8) . . ?
C14 C15 C11 119.0(8) . . ?
C14 C15 C16 119.1(7) . . ?
C16 C15 C11 121.7(7) . . ?
C12 C10 C11 120.7(9) . . ?
C12 C10 C9 123.8(10) . . ?
C9 C10 C11 115.5(10) . . ?
C6 C5 Pt2A 126.5(8) . . ?
C6 C5 C4 119.3(8) . . ?
C4 C5 Pt2A 113.4(7) . . ?
O1 C21 C22 114.0(8) . . ?
O1 C21 C20 123.6(9) . . ?
C20 C21 C22 122.3(10) . . ?
C10 C12 H12 119.2 . . ?
C10 C12 C13 121.6(9) . . ?
C13 C12 H12 119.2 . . ?
N2 C32 C33 120.8(7) . . ?
N2 C32 N3 119.3(6) . . ?
N3 C32 C33 119.8(7) . . ?
C5 C4 C7 117.2(7) . . ?
C3 C4 C7 122.7(11) . . ?
C3 C4 C5 120.1(11) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.3(7) . . ?
C38 C39 H39 119.8 . . ?
C25 C24 C26 109.4(8) . . ?
C23 C24 C25 117.3(10) . . ?
C23 C24 C26 133.0(9) . . ?
C33 C34 C35 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C26 C31 N3 107.7(8) . . ?
C30 C31 N3 130.1(8) . . ?
C30 C31 C26 121.8(8) . . ?
C13 C14 C15 120.2(9) . . ?
C19 C14 C15 118.0(8) . . ?
C19 C14 C13 121.7(9) . . ?
C6 C1 H1 118.8 . . ?
C2 C1 C6 122.4(12) . . ?
C2 C1 H1 118.8 . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C28 C27 C26 117.6(10) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 H16 119.6 . . ?
C31 C26 C24 107.8(8) . . ?
C31 C26 C27 119.1(10) . . ?
C27 C26 C24 132.8(9) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.9(10) . . ?
C29 C30 H30 120.6 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.1(11) . . ?
C28 C29 H29 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(9) . . ?
C18 C17 H17 120.0 . . ?
C12 C13 C14 120.0(9) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.3(10) . . ?
C29 C28 H28 118.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(8) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.0 . . ?
C18 C19 C14 122.1(8) . . ?
C18 C19 H19 119.0 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C25 C20 Pt2A 119.1(6) . . ?
C25 C20 C21 112.5(8) . . ?
C21 C20 Pt2A 126.6(8) . . ?
C7 N1 Pt2A 110.4(6) . . ?
C11 N1 Pt2A 128.3(5) . . ?
C11 N1 C7 119.9(8) . . ?
C39 C38 H38 119.2 . . ?
C39 C38 C37 121.5(7) . . ?
C37 C38 H38 119.2 . . ?
C36 C37 C38 119.5(7) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(10) . . ?
C8 C9 H9 119.6 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(10) . . ?
C22 C23 H23 120.0 . . ?
C4 C3 H3 121.1 . . ?
C4 C3 C2 117.9(12) . . ?
C2 C3 H3 121.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(9) . . ?
C9 C8 H8 119.9 . . ?
C1 C2 C3 120.9(9) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt2A N2 C32 C33 173.5(5) . . . . ?
Pt2A N2 C32 N3 -7.5(9) . . . . ?
Pt2A C5 C4 C7 4.3(10) . . . . ?
Pt2A C5 C4 C3 -174.5(7) . . . . ?
O1 C6 C5 Pt2A -5.4(13) . . . . ?
O1 C6 C5 C4 -174.5(8) . . . . ?
O1 C6 C1 C2 176.7(10) . . . . ?
O1 C21 C22 C23 174.3(9) . . . . ?
O1 C21 C20 Pt2A -11.0(13) . . . . ?
O1 C21 C20 C25 -175.4(8) . . . . ?
C7 C4 C3 C2 -178.8(9) . . . . ?
C40 N2 C32 C33 -5.6(11) . . . . ?
C40 N2 C32 N3 173.4(6) . . . . ?
C40 C35 C34 C33 0.9(12) . . . . ?
C40 C35 C36 C37 0.6(13) . . . . ?
C40 C39 C38 C37 -0.1(13) . . . . ?
C11 C15 C14 C13 -2.2(13) . . . . ?
C11 C15 C14 C19 -178.3(8) . . . . ?
C11 C15 C16 C17 177.6(8) . . . . ?
C11 C10 C12 C13 4.1(14) . . . . ?
C11 C10 C9 C8 -1.7(13) . . . . ?
N2 C40 C35 C34 -9.4(11) . . . . ?
N2 C40 C35 C36 174.8(7) . . . . ?
N2 C40 C39 C38 -175.0(7) . . . . ?
C6 O1 C21 C22 -157.3(9) . . . . ?
C6 O1 C21 C20 20.1(14) . . . . ?
C6 C5 C4 C7 174.8(8) . . . . ?
C6 C5 C4 C3 -4.0(13) . . . . ?
C6 C1 C2 C3 -0.6(17) . . . . ?
N3 C25 C24 C26 -3.2(9) . . . . ?
N3 C25 C24 C23 -177.6(7) . . . . ?
N3 C25 C20 Pt2A 9.3(11) . . . . ?
N3 C25 C20 C21 174.9(7) . . . . ?
N3 C31 C26 C24 3.3(9) . . . . ?
N3 C31 C26 C27 178.4(7) . . . . ?
N3 C31 C30 C29 -177.0(8) . . . . ?
C35 C40 N2 Pt2A -167.3(6) . . . . ?
C35 C40 N2 C32 11.8(10) . . . . ?
C35 C40 C39 C38 3.6(12) . . . . ?
C35 C36 C37 C38 2.9(14) . . . . ?
C25 N3 C32 N2 -31.8(11) . . . . ?
C25 N3 C32 C33 147.2(8) . . . . ?
C25 N3 C31 C26 -5.3(8) . . . . ?
C25 N3 C31 C30 167.4(8) . . . . ?
C25 C24 C26 C31 -0.1(9) . . . . ?
C25 C24 C26 C27 -174.3(9) . . . . ?
C25 C24 C23 C22 1.5(13) . . . . ?
C15 C11 C10 C12 -11.2(12) . . . . ?
C15 C11 C10 C9 169.3(7) . . . . ?
C15 C11 N1 Pt2A 30.6(10) . . . . ?
C15 C11 N1 C7 -163.8(7) . . . . ?
C15 C14 C13 C12 -5.3(15) . . . . ?
C15 C14 C19 C18 0.9(14) . . . . ?
C15 C16 C17 C18 0.3(13) . . . . ?
C10 C11 C15 C14 10.1(11) . . . . ?
C10 C11 C15 C16 -164.4(7) . . . . ?
C10 C11 N1 Pt2A -147.9(6) . . . . ?
C10 C11 N1 C7 17.7(11) . . . . ?
C10 C12 C13 C14 4.4(16) . . . . ?
C10 C9 C8 C7 9.9(15) . . . . ?
C5 C6 C1 C2 -3.7(15) . . . . ?
C5 C4 C3 C2 -0.2(13) . . . . ?
C21 O1 C6 C5 -11.6(14) . . . . ?
C21 O1 C6 C1 168.0(8) . . . . ?
C21 C22 C23 C24 1.4(15) . . . . ?
C12 C10 C9 C8 178.9(10) . . . . ?
C32 C33 C34 C35 5.3(12) . . . . ?
C32 N3 C25 C24 -152.2(7) . . . . ?
C32 N3 C25 C20 33.1(12) . . . . ?
C32 N3 C31 C26 152.2(7) . . . . ?
C32 N3 C31 C30 -35.2(12) . . . . ?
C4 C7 N1 Pt2A -19.5(8) . . . . ?
C4 C7 N1 C11 172.5(7) . . . . ?
C4 C7 C8 C9 173.3(9) . . . . ?
C4 C3 C2 C1 2.5(16) . . . . ?
C39 C40 N2 Pt2A 11.3(9) . . . . ?
C39 C40 N2 C32 -169.5(7) . . . . ?
C39 C40 C35 C34 171.9(7) . . . . ?
C39 C40 C35 C36 -3.9(11) . . . . ?
C39 C38 C37 C36 -3.2(14) . . . . ?
C24 C25 C20 Pt2A -164.4(6) . . . . ?
C24 C25 C20 C21 1.3(12) . . . . ?
C34 C33 C32 N2 -2.9(12) . . . . ?
C34 C33 C32 N3 178.1(7) . . . . ?
C34 C35 C36 C37 -175.0(8) . . . . ?
C31 N3 C25 C24 5.1(8) . . . . ?
C31 N3 C25 C20 -169.5(7) . . . . ?
C31 N3 C32 N2 174.4(7) . . . . ?
C31 N3 C32 C33 -6.6(11) . . . . ?
C31 C30 C29 C28 2.3(13) . . . . ?
C14 C15 C16 C17 3.2(12) . . . . ?
C1 C6 C5 Pt2A 175.0(7) . . . . ?
C1 C6 C5 C4 5.9(13) . . . . ?
C16 C15 C14 C13 172.4(8) . . . . ?
C16 C15 C14 C19 -3.7(12) . . . . ?
C16 C17 C18 C19 -3.1(15) . . . . ?
C26 C24 C23 C22 -171.3(9) . . . . ?
C26 C31 C30 C29 -5.2(13) . . . . ?
C26 C27 C28 C29 -1.1(14) . . . . ?
C36 C35 C34 C33 176.6(8) . . . . ?
C30 C31 C26 C24 -170.1(8) . . . . ?
C30 C31 C26 C27 5.0(12) . . . . ?
C30 C29 C28 C27 0.9(15) . . . . ?
C17 C18 C19 C14 2.5(15) . . . . ?
C13 C14 C19 C18 -175.1(10) . . . . ?
C28 C27 C26 C24 171.9(9) . . . . ?
C28 C27 C26 C31 -1.8(12) . . . . ?
C19 C14 C13 C12 170.7(10) . . . . ?
C22 C21 C20 Pt2A 166.1(7) . . . . ?
C22 C21 C20 C25 1.7(12) . . . . ?
C20 C25 C24 C26 171.5(8) . . . . ?
C20 C25 C24 C23 -3.0(13) . . . . ?
C20 C21 C22 C23 -3.1(14) . . . . ?
N1 C7 C4 C5 11.2(11) . . . . ?
N1 C7 C4 C3 -170.1(8) . . . . ?
N1 C7 C8 C9 -4.7(14) . . . . ?
N1 C11 C15 C14 -168.4(7) . . . . ?
N1 C11 C15 C16 17.1(11) . . . . ?
N1 C11 C10 C12 167.3(8) . . . . ?
N1 C11 C10 C9 -12.1(11) . . . . ?
C9 C10 C12 C13 -176.5(10) . . . . ?
C23 C24 C26 C31 173.1(9) . . . . ?
C23 C24 C26 C27 -1.1(17) . . . . ?
C8 C7 C4 C5 -166.9(9) . . . . ?
C8 C7 C4 C3 11.8(14) . . . . ?
C8 C7 N1 Pt2A 158.7(7) . . . . ?
C8 C7 N1 C11 -9.3(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.926(17)
2 0.074(17)

####################################################################### 
# 
# 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_222_3
_database_code_depnum_ccdc_archive 'CCDC 2078055'
loop_
_audit_author_name
_audit_author_address
'Yuan Li'
;Nanjing University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-09-19 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H21 N3 O Pt'
_chemical_formula_sum            'C36 H21 N3 O Pt'
_chemical_formula_weight         706.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P b n b'
_space_group_name_Hall           '-P 2bc 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.3793(5)
_cell_length_b                   15.8696(6)
_cell_length_c                   22.7457(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5190.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    193.01
_cell_measurement_theta_max      53.86
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.136
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.7401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.884
_diffrn_reflns_theta_min         3.163
_diffrn_ambient_temperature      193.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.0
_diffrn_source_power             0.13942
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3842
_reflns_number_total             4749
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+12.8468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C26(H26), C33(H33), C20(H20), C27(H27), C28(H28),
 C17(H17), C16(H16), C3(H3), C15(H15), C1(H1), C13(H13), C14(H14), C32(H32),
 C29(H29), C12(H12), C8(H8), C22(H22), C2(H2), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.90192(2) 0.13217(2) 0.49766(2) 0.03803(9) Uani 1 1 d . . . . .
C21 C 0.9214(4) 0.2810(3) 0.4135(2) 0.0408(12) Uani 1 1 d . . . . .
N2 N 0.9484(3) 0.2545(2) 0.46930(16) 0.0363(9) Uani 1 1 d . . . . .
C7 C 0.8935(5) -0.0235(4) 0.4278(3) 0.066(2) Uani 1 1 d . . . . .
C5 C 0.8307(4) 0.0315(4) 0.5193(3) 0.0537(15) Uani 1 1 d . . . . .
C23 C 1.0278(5) 0.3863(4) 0.4802(3) 0.0618(18) Uani 1 1 d . . . . .
H23 H 1.062858 0.423105 0.504635 0.074 Uiso 1 1 calc R U . . .
C35 C 0.8795(4) 0.1819(3) 0.5746(2) 0.0396(12) Uani 1 1 d . . . . .
C36 C 0.9390(4) 0.2443(3) 0.5955(2) 0.0402(12) Uani 1 1 d . . . . .
O1 O 0.7578(3) 0.0837(3) 0.6087(2) 0.0640(12) Uani 1 1 d . . . . .
N3 N 1.0091(3) 0.2878(3) 0.56173(17) 0.0404(10) Uani 1 1 d . . . . .
C18 C 0.9254(6) 0.3783(4) 0.3312(3) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.948709 0.428583 0.314085 0.088 Uiso 1 1 calc R U . . .
C30 C 1.0249(5) 0.3265(4) 0.6583(2) 0.0530(15) Uani 1 1 d . . . . .
C25 C 1.0626(4) 0.3360(4) 0.6018(2) 0.0490(13) Uani 1 1 d . . . . .
N1 N 0.9395(4) 0.0500(3) 0.4269(2) 0.0512(12) Uani 1 1 d . . . . .
C26 C 1.1450(5) 0.3808(4) 0.5929(3) 0.0615(16) Uani 1 1 d . . . . .
H26 H 1.173482 0.383599 0.555329 0.074 Uiso 1 1 calc R U . . .
C33 C 0.8204(5) 0.1776(4) 0.6759(3) 0.0615(18) Uani 1 1 d . . . . .
H33 H 0.776488 0.155282 0.702981 0.074 Uiso 1 1 calc R U . . .
C31 C 0.9456(4) 0.2705(3) 0.6539(2) 0.0472(13) Uani 1 1 d . . . . .
C11 C 1.0067(5) 0.0621(4) 0.3841(2) 0.0578(17) Uani 1 1 d . . . . .
C20 C 0.8583(4) 0.2320(3) 0.3807(2) 0.0462(13) Uani 1 1 d . . . . .
H20 H 0.834530 0.181228 0.396983 0.055 Uiso 1 1 calc R U . . .
C27 C 1.1837(5) 0.4212(5) 0.6417(3) 0.078(2) Uani 1 1 d . . . . .
H27 H 1.237608 0.454999 0.636577 0.094 Uiso 1 1 calc R U . . .
C24 C 0.9954(4) 0.3081(3) 0.5028(2) 0.0409(11) Uani 1 1 d . . . . .
C4 C 0.8332(5) -0.0350(3) 0.4777(3) 0.066(2) Uani 1 1 d . . . . .
C19 C 0.9539(5) 0.3562(3) 0.3886(2) 0.0542(16) Uani 1 1 d . . . . .
C28 C 1.1454(6) 0.4134(5) 0.6973(3) 0.078(2) Uani 1 1 d . . . . .
H28 H 1.173557 0.441448 0.729627 0.093 Uiso 1 1 calc R U . . .
C17 C 0.8658(6) 0.3300(4) 0.3000(3) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.848118 0.345505 0.261296 0.086 Uiso 1 1 calc R U . . .
C34 C 0.8199(4) 0.1498(4) 0.6181(3) 0.0509(14) Uani 1 1 d . . . . .
C16 C 0.8307(5) 0.2566(4) 0.3259(2) 0.0580(16) Uani 1 1 d . . . . .
H16 H 0.786906 0.223327 0.304939 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7769(7) -0.1066(4) 0.4857(4) 0.097(3) Uani 1 1 d . . . . .
H3 H 0.778000 -0.150811 0.457545 0.116 Uiso 1 1 calc R U . . .
C15 C 1.0877(10) 0.0212(8) 0.2943(4) 0.125(5) Uani 1 1 d . . . . .
H15 H 1.097034 -0.017644 0.263002 0.150 Uiso 1 1 calc R U . . .
C1 C 0.7151(5) -0.0482(5) 0.5738(4) 0.085(3) Uani 1 1 d . . . . .
H1 H 0.673782 -0.051693 0.606305 0.102 Uiso 1 1 calc R U . . .
C13 C 1.1316(6) 0.1443(5) 0.3440(3) 0.084(3) Uani 1 1 d . . . . .
H13 H 1.172403 0.191219 0.346749 0.101 Uiso 1 1 calc R U . . .
C6 C 0.7717(4) 0.0233(4) 0.5656(3) 0.0605(17) Uani 1 1 d . . . . .
C14 C 1.1395(9) 0.0891(8) 0.2967(4) 0.120(5) Uani 1 1 d . . . . .
H14 H 1.182625 0.100677 0.266076 0.143 Uiso 1 1 calc R U . . .
C32 C 0.8834(5) 0.2369(4) 0.6948(2) 0.0602(18) Uani 1 1 d . . . . .
H32 H 0.884469 0.254675 0.734640 0.072 Uiso 1 1 calc R U . . .
C29 C 1.0670(5) 0.3653(4) 0.7063(3) 0.0665(18) Uani 1 1 d . . . . .
H29 H 1.041964 0.358713 0.744688 0.080 Uiso 1 1 calc R U . . .
C12 C 1.0654(5) 0.1317(4) 0.3867(3) 0.0604(17) Uani 1 1 d . . . . .
H12 H 1.059782 0.170683 0.418180 0.073 Uiso 1 1 calc R U . . .
C10 C 1.0181(7) 0.0038(5) 0.3369(3) 0.085(3) Uani 1 1 d . . . . .
C8 C 0.9037(7) -0.0831(4) 0.3818(4) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.868126 -0.133549 0.382085 0.111 Uiso 1 1 calc R U . . .
C22 C 1.0091(5) 0.4081(4) 0.4247(3) 0.0690(19) Uani 1 1 d . . . . .
H22 H 1.033249 0.459342 0.409351 0.083 Uiso 1 1 calc R U . . .
C2 C 0.7211(7) -0.1128(5) 0.5336(5) 0.107(4) Uani 1 1 d . . . . .
H2 H 0.685611 -0.162601 0.539518 0.128 Uiso 1 1 calc R U . . .
C9 C 0.9636(8) -0.0683(6) 0.3378(4) 0.110(4) Uani 1 1 d . . . . .
H9 H 0.968778 -0.107922 0.306670 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 2.152(4) . ?
Pt1 C5 1.960(6) . ?
Pt1 C35 1.947(5) . ?
Pt1 N1 2.141(5) . ?
C21 N2 1.393(6) . ?
C21 C20 1.409(7) . ?
C21 C19 1.401(7) . ?
N2 C24 1.328(6) . ?
C7 N1 1.341(8) . ?
C7 C4 1.439(10) . ?
C7 C8 1.419(10) . ?
C5 C4 1.419(9) . ?
C5 C6 1.358(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.421(7) . ?
C23 C22 1.339(8) . ?
C35 C36 1.393(7) . ?
C35 C34 1.404(7) . ?
C36 N3 1.444(6) . ?
C36 C31 1.394(7) . ?
O1 C34 1.395(7) . ?
O1 C6 1.385(8) . ?
N3 C25 1.417(7) . ?
N3 C24 1.391(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(8) . ?
C18 C17 1.351(10) . ?
C30 C25 1.402(8) . ?
C30 C31 1.449(9) . ?
C30 C29 1.392(8) . ?
C25 C26 1.395(9) . ?
N1 C11 1.384(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(8) . ?
C33 C32 1.374(9) . ?
C31 C32 1.397(8) . ?
C11 C12 1.391(9) . ?
C11 C10 1.428(8) . ?
C20 H20 0.9500 . ?
C20 C16 1.366(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(10) . ?
C4 C3 1.408(9) . ?
C19 C22 1.408(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.398(8) . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.356(14) . ?
C15 H15 0.9500 . ?
C15 C14 1.312(16) . ?
C15 C10 1.421(14) . ?
C1 H1 0.9500 . ?
C1 C6 1.409(8) . ?
C1 C2 1.377(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(13) . ?
C13 C12 1.375(9) . ?
C14 H14 0.9500 . ?
C32 H32 0.9500 . ?
C29 H29 0.9500 . ?
C12 H12 0.9500 . ?
C10 C9 1.387(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.340(13) . ?
C22 H22 0.9500 . ?
C2 H2 0.9500 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Pt1 N2 166.6(2) . . ?
C5 Pt1 N1 79.9(2) . . ?
C35 Pt1 N2 87.45(17) . . ?
C35 Pt1 C5 91.0(2) . . ?
C35 Pt1 N1 164.74(17) . . ?
N1 Pt1 N2 104.20(16) . . ?
N2 C21 C20 119.7(4) . . ?
N2 C21 C19 122.2(5) . . ?
C19 C21 C20 118.1(5) . . ?
C21 N2 Pt1 117.3(3) . . ?
C24 N2 Pt1 124.3(3) . . ?
C24 N2 C21 118.2(4) . . ?
N1 C7 C4 114.8(6) . . ?
N1 C7 C8 121.2(8) . . ?
C8 C7 C4 124.0(7) . . ?
C4 C5 Pt1 115.2(5) . . ?
C6 C5 Pt1 126.8(5) . . ?
C6 C5 C4 117.5(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(6) . . ?
C36 C35 Pt1 119.5(4) . . ?
C36 C35 C34 113.1(5) . . ?
C34 C35 Pt1 126.0(4) . . ?
C35 C36 N3 126.0(4) . . ?
C35 C36 C31 125.4(5) . . ?
C31 C36 N3 108.5(5) . . ?
C6 O1 C34 122.5(5) . . ?
C25 N3 C36 107.1(4) . . ?
C24 N3 C36 121.6(4) . . ?
C24 N3 C25 124.9(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.9(6) . . ?
C25 C30 C31 107.9(5) . . ?
C29 C30 C25 120.2(6) . . ?
C29 C30 C31 131.9(6) . . ?
C30 C25 N3 108.8(5) . . ?
C26 C25 N3 129.9(5) . . ?
C26 C25 C30 121.0(5) . . ?
C7 N1 Pt1 113.2(5) . . ?
C7 N1 C11 118.4(6) . . ?
C11 N1 Pt1 128.3(4) . . ?
C25 C26 H26 121.4 . . ?
C25 C26 C27 117.2(6) . . ?
C27 C26 H26 121.4 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.1(5) . . ?
C36 C31 C30 107.6(5) . . ?
C36 C31 C32 118.4(6) . . ?
C32 C31 C30 133.8(6) . . ?
N1 C11 C12 120.3(5) . . ?
N1 C11 C10 121.3(7) . . ?
C12 C11 C10 118.5(7) . . ?
C21 C20 H20 119.6 . . ?
C16 C20 C21 120.8(5) . . ?
C16 C20 H20 119.6 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(7) . . ?
C28 C27 H27 119.2 . . ?
N2 C24 C23 121.2(5) . . ?
N2 C24 N3 118.5(4) . . ?
N3 C24 C23 120.2(5) . . ?
C5 C4 C7 116.6(5) . . ?
C3 C4 C7 123.5(7) . . ?
C3 C4 C5 119.9(8) . . ?
C21 C19 C18 119.2(6) . . ?
C21 C19 C22 116.8(5) . . ?
C22 C19 C18 123.8(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(6) . . ?
C29 C28 H28 119.6 . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.7(5) . . ?
C16 C17 H17 120.6 . . ?
O1 C34 C35 123.7(5) . . ?
C33 C34 C35 123.3(6) . . ?
C33 C34 O1 112.9(5) . . ?
C20 C16 C17 121.1(6) . . ?
C20 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C10 122.1(9) . . ?
C10 C15 H15 119.0 . . ?
C6 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C2 C1 C6 118.4(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(10) . . ?
C5 C6 O1 124.9(5) . . ?
C5 C6 C1 122.7(8) . . ?
O1 C6 C1 112.3(7) . . ?
C15 C14 C13 120.2(10) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C33 C32 C31 118.5(5) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(6) . . ?
C28 C29 H29 120.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C15 C10 C11 118.0(9) . . ?
C9 C10 C11 117.3(8) . . ?
C9 C10 C15 124.7(9) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C23 C22 C19 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C19 C22 H22 119.6 . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.3(7) . . ?
C8 C9 H9 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N2 C24 C23 176.9(4) . . . . ?
Pt1 N2 C24 N3 -5.8(7) . . . . ?
Pt1 C5 C4 C7 5.3(7) . . . . ?
Pt1 C5 C4 C3 -173.4(5) . . . . ?
Pt1 C5 C6 O1 -5.7(8) . . . . ?
Pt1 C5 C6 C1 172.3(4) . . . . ?
Pt1 C35 C36 N3 11.2(7) . . . . ?
Pt1 C35 C36 C31 -163.4(4) . . . . ?
Pt1 C35 C34 O1 -9.8(8) . . . . ?
Pt1 C35 C34 C33 166.6(4) . . . . ?
Pt1 N1 C11 C12 5.5(7) . . . . ?
Pt1 N1 C11 C10 -174.8(4) . . . . ?
C21 N2 C24 C23 -7.9(8) . . . . ?
C21 N2 C24 N3 169.4(5) . . . . ?
C21 C20 C16 C17 1.5(10) . . . . ?
C21 C19 C22 C23 -0.8(11) . . . . ?
N2 C21 C20 C16 -180.0(5) . . . . ?
N2 C21 C19 C18 178.6(6) . . . . ?
N2 C21 C19 C22 -5.5(9) . . . . ?
C7 N1 C11 C12 -170.4(5) . . . . ?
C7 N1 C11 C10 9.2(8) . . . . ?
C7 C4 C3 C2 -179.4(7) . . . . ?
C7 C8 C9 C10 1.5(12) . . . . ?
C5 C4 C3 C2 -0.9(11) . . . . ?
C35 C36 N3 C25 -171.1(5) . . . . ?
C35 C36 N3 C24 35.8(7) . . . . ?
C35 C36 C31 C30 171.3(5) . . . . ?
C35 C36 C31 C32 -5.2(8) . . . . ?
C36 C35 C34 O1 -176.3(5) . . . . ?
C36 C35 C34 C33 0.1(8) . . . . ?
C36 N3 C25 C30 -2.8(6) . . . . ?
C36 N3 C25 C26 171.2(6) . . . . ?
C36 N3 C24 N2 -35.9(7) . . . . ?
C36 N3 C24 C23 141.4(6) . . . . ?
C36 C31 C32 C33 2.1(8) . . . . ?
N3 C36 C31 C30 -4.1(6) . . . . ?
N3 C36 C31 C32 179.4(5) . . . . ?
N3 C25 C26 C27 -178.5(6) . . . . ?
C18 C19 C22 C23 174.9(7) . . . . ?
C18 C17 C16 C20 -2.4(11) . . . . ?
C30 C25 C26 C27 -5.1(10) . . . . ?
C30 C31 C32 C33 -173.3(6) . . . . ?
C25 N3 C24 N2 175.8(5) . . . . ?
C25 N3 C24 C23 -6.9(9) . . . . ?
C25 C30 C31 C36 2.4(6) . . . . ?
C25 C30 C31 C32 178.2(6) . . . . ?
C25 C30 C29 C28 0.5(9) . . . . ?
C25 C26 C27 C28 3.8(11) . . . . ?
N1 C7 C4 C5 -0.7(8) . . . . ?
N1 C7 C4 C3 177.9(6) . . . . ?
N1 C7 C8 C9 3.4(10) . . . . ?
N1 C11 C12 C13 -179.3(5) . . . . ?
N1 C11 C10 C15 179.1(6) . . . . ?
N1 C11 C10 C9 -4.5(9) . . . . ?
C26 C27 C28 C29 -0.3(12) . . . . ?
C31 C36 N3 C25 4.3(6) . . . . ?
C31 C36 N3 C24 -148.8(5) . . . . ?
C31 C30 C25 N3 0.3(6) . . . . ?
C31 C30 C25 C26 -174.4(6) . . . . ?
C31 C30 C29 C28 177.2(6) . . . . ?
C11 C10 C9 C8 -0.9(11) . . . . ?
C20 C21 N2 Pt1 6.4(6) . . . . ?
C20 C21 N2 C24 -169.1(5) . . . . ?
C20 C21 C19 C18 -2.4(9) . . . . ?
C20 C21 C19 C22 173.5(6) . . . . ?
C27 C28 C29 C30 -1.8(11) . . . . ?
C24 C23 C22 C19 2.7(11) . . . . ?
C24 N3 C25 C30 149.3(5) . . . . ?
C24 N3 C25 C26 -36.7(10) . . . . ?
C4 C7 N1 Pt1 -3.8(6) . . . . ?
C4 C7 N1 C11 172.7(5) . . . . ?
C4 C7 C8 C9 -178.1(7) . . . . ?
C4 C5 C6 O1 -177.1(5) . . . . ?
C4 C5 C6 C1 0.9(8) . . . . ?
C4 C3 C2 C1 2.9(12) . . . . ?
C19 C21 N2 Pt1 -174.5(4) . . . . ?
C19 C21 N2 C24 9.9(8) . . . . ?
C19 C21 C20 C16 1.0(9) . . . . ?
C19 C18 C17 C16 0.9(12) . . . . ?
C17 C18 C19 C21 1.5(11) . . . . ?
C17 C18 C19 C22 -174.1(7) . . . . ?
C34 C35 C36 N3 178.6(5) . . . . ?
C34 C35 C36 C31 4.0(8) . . . . ?
C34 O1 C6 C5 -17.4(8) . . . . ?
C34 O1 C6 C1 164.4(5) . . . . ?
C34 C33 C32 C31 1.7(9) . . . . ?
C15 C10 C9 C8 175.2(8) . . . . ?
C6 C5 C4 C7 177.7(5) . . . . ?
C6 C5 C4 C3 -1.0(8) . . . . ?
C6 O1 C34 C35 25.5(8) . . . . ?
C6 O1 C34 C33 -151.3(5) . . . . ?
C6 C1 C2 C3 -2.9(11) . . . . ?
C14 C15 C10 C11 -1.4(13) . . . . ?
C14 C15 C10 C9 -177.5(9) . . . . ?
C14 C13 C12 C11 1.7(10) . . . . ?
C32 C33 C34 C35 -2.9(9) . . . . ?
C32 C33 C34 O1 173.9(5) . . . . ?
C29 C30 C25 N3 177.7(5) . . . . ?
C29 C30 C25 C26 3.1(9) . . . . ?
C29 C30 C31 C36 -174.6(6) . . . . ?
C29 C30 C31 C32 1.1(11) . . . . ?
C12 C11 C10 C15 -1.3(9) . . . . ?
C12 C11 C10 C9 175.2(6) . . . . ?
C12 C13 C14 C15 -4.4(14) . . . . ?
C10 C11 C12 C13 1.1(9) . . . . ?
C10 C15 C14 C13 4.2(15) . . . . ?
C8 C7 N1 Pt1 174.9(5) . . . . ?
C8 C7 N1 C11 -8.6(8) . . . . ?
C8 C7 C4 C5 -179.3(6) . . . . ?
C8 C7 C4 C3 -0.7(10) . . . . ?
C22 C23 C24 N2 1.8(10) . . . . ?
C22 C23 C24 N3 -175.5(6) . . . . ?
C2 C1 C6 C5 1.0(10) . . . . ?
C2 C1 C6 O1 179.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_122_a
_database_code_depnum_ccdc_archive 'CCDC 2089099'
loop_
_audit_author_name
_audit_author_address
'Yuan Li'
;Nanjing University
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-09-19 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 N4 O Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H28 Cl4 N4 O Pt'
_chemical_formula_weight         965.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   26.329(5)
_cell_length_b                   9.262(2)
_cell_length_c                   15.829(3)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 108.70(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     3656.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      5.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.949
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13101
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.087
_diffrn_reflns_theta_min         5.071
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3322
_reflns_number_total             3465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+2.7372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00C)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.500000 0.67264(2) 0.250000 0.03093(10) Uani 1 2 d S T P . .
Cl Cl 0.65469(8) 0.83750(14) 0.51495(10) 0.0777(4) Uani 1 1 d . . . . .
Cl1 Cl 0.69243(8) 0.66448(18) 0.39555(13) 0.0951(5) Uani 1 1 d . . . . .
N004 N 0.59698(12) 0.6322(4) 0.1679(2) 0.0371(6) Uani 1 1 d . . . . .
N1 N 0.51700(11) 0.5170(3) 0.16343(18) 0.0338(6) Uani 1 1 d . . . . .
O006 O 0.500000 1.0375(4) 0.250000 0.0424(8) Uani 1 2 d S T P . .
C007 C 0.58366(15) 0.7769(4) 0.1834(2) 0.0366(7) Uani 1 1 d . . . . .
C1 C 0.53882(16) 0.8212(3) 0.2060(2) 0.0355(8) Uani 1 1 d . . . . .
C009 C 0.62549(15) 0.8675(5) 0.1796(2) 0.0414(8) Uani 1 1 d . . . . .
C00A C 0.66669(16) 0.7790(5) 0.1654(3) 0.0461(9) Uani 1 1 d . . . . .
C00B C 0.56748(15) 0.4204(4) 0.0740(2) 0.0421(8) Uani 1 1 d . . . . .
H00B H 0.597051 0.429800 0.052379 0.050 Uiso 1 1 calc R U . . .
C00C C 0.47788(14) 0.4140(4) 0.1267(2) 0.0358(7) Uani 1 1 d . . . . .
C00D C 0.53265(19) 0.3106(4) 0.0458(3) 0.0456(10) Uani 1 1 d . . . . .
H00D H 0.539302 0.238124 0.008255 0.055 Uiso 1 1 calc R U . . .
C00E C 0.64935(16) 0.6337(5) 0.1598(3) 0.0450(9) Uani 1 1 d . . . . .
C00F C 0.48636(17) 0.3030(4) 0.0719(3) 0.0415(9) Uani 1 1 d . . . . .
C00G C 0.56006(14) 0.5218(4) 0.1360(2) 0.0361(7) Uani 1 1 d . . . . .
C00H C 0.53824(15) 0.9702(4) 0.2225(2) 0.0389(8) Uani 1 1 d . . . . .
C00I C 0.42769(14) 0.4229(4) 0.1403(2) 0.0404(8) Uani 1 1 d . . . . .
H00I H 0.420520 0.499134 0.174941 0.048 Uiso 1 1 calc R U . . .
C00J C 0.62206(16) 1.0139(4) 0.1953(2) 0.0451(9) Uani 1 1 d . . . . .
H00J H 0.649507 1.078234 0.192173 0.054 Uiso 1 1 calc R U . . .
C00K C 0.57787(16) 1.0645(4) 0.2156(2) 0.0440(9) Uani 1 1 d . . . . .
H00K H 0.574565 1.164935 0.224997 0.053 Uiso 1 1 calc R U . . .
C00L C 0.7177(2) 0.8093(6) 0.1607(4) 0.0626(13) Uani 1 1 d . . . . .
H00L H 0.729992 0.906079 0.162696 0.075 Uiso 1 1 calc R U . . .
C00M C 0.3891(2) 0.3210(4) 0.1032(3) 0.0527(11) Uani 1 1 d . . . . .
H00M H 0.354843 0.329964 0.110634 0.063 Uiso 1 1 calc R U . . .
C00N C 0.68281(17) 0.5198(5) 0.1566(3) 0.0553(10) Uani 1 1 d . . . . .
H00N H 0.671497 0.422623 0.157605 0.066 Uiso 1 1 calc R U . . .
C00O C 0.3990(2) 0.2049(5) 0.0551(3) 0.0569(12) Uani 1 1 d . . . . .
H00O H 0.372744 0.131726 0.033673 0.068 Uiso 1 1 calc R U . . .
C00P C 0.4464(2) 0.1969(4) 0.0389(3) 0.0522(11) Uani 1 1 d . . . . .
H00P H 0.452796 0.118766 0.004739 0.063 Uiso 1 1 calc R U . . .
C00Q C 0.73319(19) 0.5517(7) 0.1519(4) 0.0728(15) Uani 1 1 d . . . . .
H00Q H 0.756449 0.475530 0.147841 0.087 Uiso 1 1 calc R U . . .
C00R C 0.7502(2) 0.6949(7) 0.1532(4) 0.0760(17) Uani 1 1 d . . . . .
H00R H 0.784682 0.714446 0.148768 0.091 Uiso 1 1 calc R U . . .
C00S C 0.6480(3) 0.7950(8) 0.4061(4) 0.0882(18) Uani 1 1 d . . . . .
H00A H 0.653332 0.883579 0.375042 0.106 Uiso 1 1 calc R U . . .
H00C H 0.610938 0.760624 0.376168 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 N1 2.133(3) . ?
Pt01 N1 2.133(3) 2_655 ?
Pt01 C1 1.970(4) 2_655 ?
Pt01 C1 1.970(4) . ?
Cl C00S 1.720(6) . ?
Cl1 C00S 1.728(7) . ?
N004 C007 1.427(5) . ?
N004 C00E 1.425(5) . ?
N004 C00G 1.389(5) . ?
N1 C00C 1.387(4) . ?
N1 C00G 1.339(4) . ?
O006 C00H 1.368(4) 2_655 ?
O006 C00H 1.368(4) . ?
C007 C1 1.400(5) . ?
C007 C009 1.401(5) . ?
C1 C00H 1.406(5) . ?
C009 C00A 1.433(6) . ?
C009 C00J 1.387(6) . ?
C00A C00E 1.415(6) . ?
C00A C00L 1.398(6) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.346(6) . ?
C00B C00G 1.416(5) . ?
C00C C00F 1.409(5) . ?
C00C C00I 1.407(5) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.408(6) . ?
C00E C00N 1.385(6) . ?
C00F C00P 1.412(6) . ?
C00H C00K 1.391(5) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.373(5) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.385(6) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00R 1.390(8) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.390(7) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.384(6) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.353(7) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.398(8) . ?
C00R H00R 0.9500 . ?
C00S H00A 0.9900 . ?
C00S H00C 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt01 N1 94.95(15) 2_655 . ?
C1 Pt01 N1 90.32(13) 2_655 2_655 ?
C1 Pt01 N1 159.86(14) . 2_655 ?
C1 Pt01 N1 159.86(14) 2_655 . ?
C1 Pt01 N1 90.32(13) . . ?
C1 Pt01 C1 91.4(2) 2_655 . ?
C00E N004 C007 107.7(3) . . ?
C00G N004 C007 124.9(3) . . ?
C00G N004 C00E 124.0(3) . . ?
C00C N1 Pt01 116.9(2) . . ?
C00G N1 Pt01 124.0(2) . . ?
C00G N1 C00C 118.7(3) . . ?
C00H O006 C00H 125.8(4) 2_655 . ?
C1 C007 N004 126.4(3) . . ?
C1 C007 C009 125.1(4) . . ?
C009 C007 N004 108.3(3) . . ?
C007 C1 Pt01 117.5(3) . . ?
C007 C1 C00H 113.3(3) . . ?
C00H C1 Pt01 125.6(3) . . ?
C007 C009 C00A 108.0(4) . . ?
C00J C009 C007 118.7(4) . . ?
C00J C009 C00A 133.1(4) . . ?
C00E C00A C009 108.0(4) . . ?
C00L C00A C009 133.0(5) . . ?
C00L C00A C00E 118.9(4) . . ?
C00D C00B H00B 120.0 . . ?
C00D C00B C00G 120.0(4) . . ?
C00G C00B H00B 120.0 . . ?
N1 C00C C00F 121.1(3) . . ?
N1 C00C C00I 120.3(3) . . ?
C00I C00C C00F 118.6(3) . . ?
C00B C00D H00D 119.9 . . ?
C00B C00D C00F 120.2(4) . . ?
C00F C00D H00D 119.9 . . ?
C00A C00E N004 107.8(4) . . ?
C00N C00E N004 129.9(4) . . ?
C00N C00E C00A 122.0(4) . . ?
C00C C00F C00P 119.3(4) . . ?
C00D C00F C00C 117.8(4) . . ?
C00D C00F C00P 122.6(4) . . ?
N004 C00G C00B 120.3(3) . . ?
N1 C00G N004 118.3(3) . . ?
N1 C00G C00B 121.4(3) . . ?
O006 C00H C1 124.0(3) . . ?
O006 C00H C00K 112.7(3) . . ?
C00K C00H C1 123.3(4) . . ?
C00C C00I H00I 120.1 . . ?
C00M C00I C00C 119.8(4) . . ?
C00M C00I H00I 120.1 . . ?
C009 C00J H00J 120.6 . . ?
C00K C00J C009 118.7(4) . . ?
C00K C00J H00J 120.6 . . ?
C00H C00K H00K 119.6 . . ?
C00J C00K C00H 120.8(4) . . ?
C00J C00K H00K 119.6 . . ?
C00A C00L H00L 120.7 . . ?
C00R C00L C00A 118.7(5) . . ?
C00R C00L H00L 120.7 . . ?
C00I C00M H00M 119.3 . . ?
C00I C00M C00O 121.5(5) . . ?
C00O C00M H00M 119.3 . . ?
C00E C00N H00N 120.9 . . ?
C00Q C00N C00E 118.1(5) . . ?
C00Q C00N H00N 120.9 . . ?
C00M C00O H00O 120.2 . . ?
C00P C00O C00M 119.5(4) . . ?
C00P C00O H00O 120.2 . . ?
C00F C00P H00P 119.5 . . ?
C00O C00P C00F 121.0(4) . . ?
C00O C00P H00P 119.5 . . ?
C00N C00Q H00Q 119.7 . . ?
C00N C00Q C00R 120.7(5) . . ?
C00R C00Q H00Q 119.7 . . ?
C00L C00R C00Q 121.4(5) . . ?
C00L C00R H00R 119.3 . . ?
C00Q C00R H00R 119.3 . . ?
Cl C00S Cl1 113.7(4) . . ?
Cl C00S H00A 108.8 . . ?
Cl C00S H00C 108.8 . . ?
Cl1 C00S H00A 108.8 . . ?
Cl1 C00S H00C 108.8 . . ?
H00A C00S H00C 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 N1 C00C C00F -177.2(3) . . . . ?
Pt01 N1 C00C C00I 5.9(4) . . . . ?
Pt01 N1 C00G N004 2.2(4) . . . . ?
Pt01 N1 C00G C00B -176.0(2) . . . . ?
Pt01 C1 C00H O006 -18.7(5) . . . . ?
Pt01 C1 C00H C00K 158.8(3) . . . . ?
N004 C007 C1 Pt01 16.5(5) . . . . ?
N004 C007 C1 C00H 176.3(3) . . . . ?
N004 C007 C009 C00A -2.5(4) . . . . ?
N004 C007 C009 C00J -178.2(3) . . . . ?
N004 C00E C00N C00Q -177.6(4) . . . . ?
N1 C00C C00F C00D -8.3(5) . . . . ?
N1 C00C C00F C00P 177.4(3) . . . . ?
N1 C00C C00I C00M 179.6(3) . . . . ?
O006 C00H C00K C00J 175.0(3) . . . . ?
C007 N004 C00E C00A -3.2(4) . . . . ?
C007 N004 C00E C00N 170.2(4) . . . . ?
C007 N004 C00G N1 -37.2(5) . . . . ?
C007 N004 C00G C00B 141.0(3) . . . . ?
C007 C1 C00H O006 -176.6(3) . . . . ?
C007 C1 C00H C00K 1.0(5) . . . . ?
C007 C009 C00A C00E 0.6(4) . . . . ?
C007 C009 C00A C00L -176.2(5) . . . . ?
C007 C009 C00J C00K 1.0(5) . . . . ?
C1 C007 C009 C00A 172.7(4) . . . . ?
C1 C007 C009 C00J -3.0(6) . . . . ?
C1 C00H C00K C00J -2.8(6) . . . . ?
C009 C007 C1 Pt01 -157.9(3) . . . . ?
C009 C007 C1 C00H 1.9(5) . . . . ?
C009 C00A C00E N004 1.7(4) . . . . ?
C009 C00A C00E C00N -172.4(4) . . . . ?
C009 C00A C00L C00R 174.8(5) . . . . ?
C009 C00J C00K C00H 1.6(5) . . . . ?
C00A C009 C00J C00K -173.3(4) . . . . ?
C00A C00E C00N C00Q -5.0(7) . . . . ?
C00A C00L C00R C00Q -1.2(9) . . . . ?
C00B C00D C00F C00C 0.8(6) . . . . ?
C00B C00D C00F C00P 174.9(4) . . . . ?
C00C N1 C00G N004 175.1(3) . . . . ?
C00C N1 C00G C00B -3.1(5) . . . . ?
C00C C00F C00P C00O 3.6(6) . . . . ?
C00C C00I C00M C00O 2.6(6) . . . . ?
C00D C00B C00G N004 177.6(3) . . . . ?
C00D C00B C00G N1 -4.3(5) . . . . ?
C00D C00F C00P C00O -170.4(4) . . . . ?
C00E N004 C007 C1 -171.6(4) . . . . ?
C00E N004 C007 C009 3.6(4) . . . . ?
C00E N004 C00G N1 166.2(3) . . . . ?
C00E N004 C00G C00B -15.6(5) . . . . ?
C00E C00A C00L C00R -1.7(7) . . . . ?
C00E C00N C00Q C00R 1.9(8) . . . . ?
C00F C00C C00I C00M 2.6(5) . . . . ?
C00G N004 C007 C1 28.5(5) . . . . ?
C00G N004 C007 C009 -156.3(3) . . . . ?
C00G N004 C00E C00A 156.9(3) . . . . ?
C00G N004 C00E C00N -29.8(6) . . . . ?
C00G N1 C00C C00F 9.4(5) . . . . ?
C00G N1 C00C C00I -167.5(3) . . . . ?
C00G C00B C00D C00F 5.3(6) . . . . ?
C00H O006 C00H C1 9.8(3) 2_655 . . . ?
C00H O006 C00H C00K -167.9(3) 2_655 . . . ?
C00I C00C C00F C00D 168.7(3) . . . . ?
C00I C00C C00F C00P -5.6(5) . . . . ?
C00I C00M C00O C00P -4.6(7) . . . . ?
C00J C009 C00A C00E 175.4(4) . . . . ?
C00J C009 C00A C00L -1.4(8) . . . . ?
C00L C00A C00E N004 179.0(4) . . . . ?
C00L C00A C00E C00N 5.0(7) . . . . ?
C00M C00O C00P C00F 1.5(7) . . . . ?
C00N C00Q C00R C00L 1.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
