# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1949029'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 Cl F17 N3 O Pt, 2(C2 H6 O), Cl'
_chemical_formula_sum            'C30 H28 Cl2 F17 N3 O3 Pt'
_chemical_formula_weight         1067.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.4767(3)
_cell_length_b                   11.6730(4)
_cell_length_c                   21.5145(12)
_cell_angle_alpha                96.026(4)
_cell_angle_beta                 90.715(4)
_cell_angle_gamma                98.636(3)
_cell_volume                     1845.38(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4696
_cell_measurement_theta_min      3.7600
_cell_measurement_theta_max      28.5360

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    4.070
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            14344
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.500
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6981
_reflns_number_gt                5663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'CrystaMaker X (CrystalMaker Software ltd., 2019)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          'Partially disordered sidechain'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+4.6080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6981
_refine_ls_number_parameters     533
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.28994(4) 0.50691(2) 0.46937(2) 0.02091(11) Uani 1 1 d . . . . .
Cl1 Cl -0.3948(2) 0.51494(16) 0.36871(10) 0.0280(5) Uani 1 1 d . . . . .
F1 F 0.4879(9) 0.4158(5) 0.8783(3) 0.075(2) Uani 1 1 d . . . . .
F2 F 0.3234(9) 0.5405(6) 0.9177(3) 0.073(2) Uani 1 1 d . . . . .
F3 F 0.5428(9) 0.7143(5) 0.8726(3) 0.0691(19) Uani 1 1 d . . . . .
F4 F 0.7060(8) 0.5924(7) 0.8282(3) 0.078(2) Uani 1 1 d . . . . .
F5 F 0.7824(12) 0.5233(5) 0.9391(4) 0.110(3) Uani 1 1 d . . . . .
F6 F 0.6074(9) 0.6284(7) 0.9849(3) 0.089(2) Uani 1 1 d . . . . .
O1 O 0.0004(7) 0.4917(4) 0.7279(3) 0.0284(13) Uani 1 1 d . . . . .
N1 N -0.2411(8) 0.3409(5) 0.4598(3) 0.0187(14) Uani 1 1 d . . . . .
N2 N -0.2004(7) 0.4993(5) 0.5531(3) 0.0184(14) Uani 1 1 d . . . . .
N3 N -0.3060(8) 0.6718(5) 0.5055(3) 0.0252(15) Uani 1 1 d . . . . .
C1 C -0.2611(10) 0.2661(6) 0.4070(4) 0.0242(18) Uani 1 1 d . . . . .
H1 H -0.307475 0.289674 0.369832 0.029 Uiso 1 1 calc R U . . .
C2 C -0.2147(10) 0.1547(7) 0.4063(4) 0.028(2) Uani 1 1 d . . . . .
H2 H -0.229101 0.102734 0.368850 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1478(10) 0.1204(6) 0.4601(4) 0.0258(19) Uani 1 1 d . . . . .
H3 H -0.114615 0.044958 0.459985 0.031 Uiso 1 1 calc R U . . .
C4 C -0.1291(9) 0.1969(6) 0.5148(4) 0.0243(18) Uani 1 1 d . . . . .
H4 H -0.086043 0.173317 0.552510 0.029 Uiso 1 1 calc R U . . .
C5 C -0.1737(9) 0.3074(6) 0.5138(4) 0.0208(18) Uani 1 1 d . . . . .
C6 C -0.1527(9) 0.3971(6) 0.5675(4) 0.0216(17) Uani 1 1 d . . . . .
C7 C -0.0879(10) 0.3887(6) 0.6265(4) 0.0230(18) Uani 1 1 d . . . . .
H7 H -0.056474 0.317450 0.637518 0.028 Uiso 1 1 calc R U . . .
C8 C -0.0692(10) 0.4883(7) 0.6701(4) 0.0245(18) Uani 1 1 d . . . . .
C9 C -0.1203(9) 0.5915(6) 0.6546(4) 0.0219(17) Uani 1 1 d . . . . .
H9 H -0.107986 0.658696 0.684239 0.026 Uiso 1 1 calc R U . . .
C10 C -0.1884(9) 0.5943(6) 0.5958(4) 0.0207(17) Uani 1 1 d . . . . .
C11 C -0.2538(10) 0.6930(6) 0.5678(4) 0.0242(19) Uani 1 1 d . . . . .
C12 C -0.2592(10) 0.8003(6) 0.6013(4) 0.028(2) Uani 1 1 d . . . . .
H12 H -0.222588 0.815003 0.644184 0.034 Uiso 1 1 calc R U . . .
C13 C -0.3214(11) 0.8872(7) 0.5693(5) 0.034(2) Uani 1 1 d . . . . .
H13 H -0.328042 0.961628 0.590897 0.041 Uiso 1 1 calc R U . . .
C14 C -0.3717(10) 0.8646(7) 0.5076(5) 0.031(2) Uani 1 1 d . . . . .
H14 H -0.412858 0.923270 0.486136 0.037 Uiso 1 1 calc R U . . .
C15 C -0.3628(9) 0.7562(6) 0.4765(4) 0.0246(18) Uani 1 1 d . . . . .
H15 H -0.397735 0.741202 0.433417 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0633(12) 0.3863(7) 0.7451(4) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.149316 0.360086 0.714032 0.040 Uiso 1 1 calc R U . . .
H16B H -0.040258 0.322981 0.746331 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1542(11) 0.4158(7) 0.8080(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.184118 0.343391 0.822967 0.040 Uiso 1 1 calc R U . . .
H17B H 0.068469 0.447184 0.837467 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3271(12) 0.5044(7) 0.8090(4) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.404435 0.480086 0.774576 0.046 Uiso 1 1 calc R U . . .
H18B H 0.295094 0.581243 0.801767 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4308(13) 0.5158(8) 0.8693(4) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.6002(13) 0.6105(8) 0.8768(5) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.7134(13) 0.6205(8) 0.9371(5) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.8708(14) 0.7208(9) 0.9477(5) 0.050(3) Uani 1 1 d . . . . .
C23 C 0.9799(15) 0.7338(9) 1.0068(5) 0.054(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0690(3) 0.11193(17) 0.65127(10) 0.0333(5) Uani 1 1 d . . . . .
O2 O 0.4879(8) 0.1137(6) 0.6351(3) 0.0448(16) Uani 1 1 d . . . . .
H2A H 0.376349 0.114832 0.638533 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5722(13) 0.1318(9) 0.6950(5) 0.048(3) Uani 1 1 d . . . . .
H27A H 0.703956 0.132522 0.690470 0.058 Uiso 1 1 calc R U . . .
H27B H 0.525792 0.065741 0.718634 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5416(13) 0.2440(8) 0.7321(5) 0.048(3) Uani 1 1 d . . . . .
H28A H 0.598315 0.310301 0.711204 0.071 Uiso 1 1 calc R U . . .
H28B H 0.595148 0.248470 0.774227 0.071 Uiso 1 1 calc R U . . .
H28C H 0.411306 0.245935 0.734859 0.071 Uiso 1 1 calc R U . . .
O3 O -0.0185(12) 0.8926(6) 0.7246(4) 0.063(2) Uani 1 1 d . . . . .
H3A H -0.009316 0.954996 0.707797 0.094 Uiso 1 1 calc R U . . .
C29 C 0.087(2) 0.9116(12) 0.7819(7) 0.100(5) Uani 1 1 d . . . . .
H29A H 0.005385 0.907937 0.817626 0.120 Uiso 1 1 calc R U . . .
H29B H 0.159571 0.990496 0.785457 0.120 Uiso 1 1 calc R U . . .
C30 C 0.208(2) 0.8263(13) 0.7850(7) 0.095(5) Uani 1 1 d . . . . .
H30A H 0.297982 0.835569 0.752577 0.143 Uiso 1 1 calc R U . . .
H30B H 0.137725 0.747770 0.778366 0.143 Uiso 1 1 calc R U . . .
H30C H 0.268915 0.837590 0.826230 0.143 Uiso 1 1 calc R U . . .
C24 C 1.1339(18) 0.8247(10) 1.0249(6) 0.068(4) Uani 1 1 d . . . . .
C25A C 1.279(3) 0.8232(19) 1.0670(10) 0.052(4) Uani 0.5 1 d D U P A 1
F7A F 0.848(2) 0.8128(10) 0.9262(8) 0.064(3) Uani 0.5 1 d . U P B 1
F8A F 1.0093(18) 0.6790(13) 0.9066(6) 0.073(3) Uani 0.5 1 d . U P B 1
F9A F 1.1116(19) 0.6571(12) 0.9770(7) 0.083(3) Uani 0.5 1 d D U P B 1
F10A F 0.9154(18) 0.6722(15) 1.0496(6) 0.068(3) Uani 0.5 1 d D U P B 1
F11A F 1.179(2) 0.8852(17) 0.9763(9) 0.084(3) Uani 0.5 1 d . U P A 1
F12A F 1.0078(19) 0.8935(12) 1.0678(7) 0.080(3) Uani 0.5 1 d . U P A 1
F13A F 1.246(2) 0.7439(13) 1.1042(7) 0.090(3) Uani 0.5 1 d D U P A 1
F14A F 1.403(2) 0.7993(14) 1.0247(7) 0.095(3) Uani 0.5 1 d D U P A 1
F15A F 1.411(2) 1.0222(11) 1.0761(7) 0.099(2) Uani 0.5 1 d D U P A 1
F16A F 1.5444(16) 0.9161(15) 1.1291(7) 0.099(2) Uani 0.5 1 d D U P A 1
F17A F 1.2937(19) 0.9540(13) 1.1516(6) 0.099(2) Uani 0.5 1 d D U P A 1
C25B C 1.210(3) 0.8683(19) 1.0852(12) 0.052(4) Uani 0.5 1 d . U P A 2
F7B F 0.7618(17) 0.8186(10) 0.9739(6) 0.064(3) Uani 0.5 1 d D U P B 2
F8B F 0.9317(19) 0.7634(15) 0.9001(6) 0.073(3) Uani 0.5 1 d D U P B 2
F9B F 0.985(2) 0.6398(12) 1.0312(9) 0.083(3) Uani 0.5 1 d D U P B 2
F10B F 0.8556(16) 0.7972(11) 1.0465(6) 0.068(3) Uani 0.5 1 d D U P B 2
F11B F 1.2677(19) 0.7515(12) 1.0000(7) 0.084(3) Uani 0.5 1 d D U P A 2
F12B F 1.139(2) 0.9132(13) 0.9944(9) 0.080(3) Uani 0.5 1 d D U P A 2
F13B F 1.123(2) 0.9636(13) 1.0971(8) 0.090(3) Uani 0.5 1 d . U P A 2
F14B F 1.158(2) 0.7979(15) 1.1274(8) 0.095(3) Uani 0.5 1 d . U P A 2
F15B F 1.476(2) 0.9806(12) 1.0570(6) 0.099(2) Uani 0.5 1 d D U P A 2
F16B F 1.445(2) 0.9791(12) 1.1546(6) 0.099(2) Uani 0.5 1 d D U P A 2
F17B F 1.498(2) 0.8335(11) 1.1002(7) 0.099(2) Uani 0.5 1 d D U P A 2
C26 C 1.3878(16) 0.9189(9) 1.1001(5) 0.095(5) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.930(7) . yes
Pt1 N1 2.015(6) . yes
Pt1 N3 2.020(6) . yes
Pt1 Cl1 2.310(2) . yes
F1 C19 1.332(11) . ?
F2 C19 1.355(11) . ?
F3 C20 1.355(11) . ?
F4 C20 1.337(11) . ?
F5 C21 1.320(11) . ?
F6 C21 1.309(11) . ?
O1 C8 1.337(9) . ?
O1 C16 1.460(10) . ?
N1 C1 1.351(9) . ?
N1 C5 1.376(10) . ?
N2 C10 1.356(9) . ?
N2 C6 1.360(9) . ?
N3 C15 1.338(10) . ?
N3 C11 1.378(10) . ?
C1 C2 1.394(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.466(11) . ?
C6 C7 1.370(11) . ?
C7 C8 1.404(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(11) . ?
C9 C10 1.362(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.496(11) . ?
C11 C12 1.384(10) . ?
C12 C13 1.413(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.491(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.487(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.546(13) . ?
C20 C21 1.526(13) . ?
C21 C22 1.527(13) . ?
C22 F7A 1.246(15) . ?
C22 F8B 1.246(16) . ?
C22 F8A 1.475(17) . ?
C22 C23 1.484(15) . ?
C22 F7B 1.563(16) . ?
C23 F9B 1.271(18) . ?
C23 F10A 1.282(17) . ?
C23 C24 1.463(15) . ?
C23 F10B 1.495(16) . ?
C23 F9A 1.530(17) . ?
O2 C27 1.408(12) . ?
O2 H2A 0.8400 . ?
C27 C28 1.509(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O3 C29 1.436(16) . ?
O3 H3A 0.8400 . ?
C29 C30 1.444(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 F12B 1.28(2) . ?
C24 F11A 1.34(2) . ?
C24 C25A 1.41(3) . ?
C24 C25B 1.42(3) . ?
C24 F11B 1.481(18) . ?
C24 F12A 1.574(19) . ?
C25A F13A 1.28(2) . ?
C25A F14A 1.345(10) . ?
C25A C26 1.40(2) . ?
F8A F9A 1.75(2) . ?
F15A C26 1.348(8) . ?
F16A C26 1.327(8) . ?
F17A C26 1.379(8) . ?
C25B F14B 1.31(3) . ?
C25B F13B 1.38(3) . ?
C25B C26 1.39(2) . ?
F7B F10B 1.761(18) . ?
F15B C26 1.353(8) . ?
F16B C26 1.334(8) . ?
F17B C26 1.387(8) . ?

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 Pt1 N1 81.1(2) . . yes
N2 Pt1 N3 81.3(3) . . yes
N1 Pt1 N3 162.3(3) . . yes
N2 Pt1 Cl1 179.39(18) . . yes
N1 Pt1 Cl1 98.47(19) . . yes
N3 Pt1 Cl1 99.2(2) . . yes
C8 O1 C16 117.4(6) . . ?
C1 N1 C5 119.9(6) . . ?
C1 N1 Pt1 126.8(5) . . ?
C5 N1 Pt1 113.2(5) . . ?
C10 N2 C6 121.9(7) . . ?
C10 N2 Pt1 119.7(5) . . ?
C6 N2 Pt1 118.4(5) . . ?
C15 N3 C11 119.6(7) . . ?
C15 N3 Pt1 127.7(6) . . ?
C11 N3 Pt1 112.6(5) . . ?
N1 C1 C2 120.9(8) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 120.6(7) . . ?
N1 C5 C6 115.0(6) . . ?
C4 C5 C6 124.4(8) . . ?
N2 C6 C7 119.9(7) . . ?
N2 C6 C5 112.3(7) . . ?
C7 C6 C5 127.8(7) . . ?
C6 C7 C8 118.2(7) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
O1 C8 C9 115.8(7) . . ?
O1 C8 C7 123.3(7) . . ?
C9 C8 C7 120.9(8) . . ?
C10 C9 C8 118.5(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 120.4(7) . . ?
N2 C10 C11 110.5(7) . . ?
C9 C10 C11 129.0(7) . . ?
N3 C11 C12 121.3(7) . . ?
N3 C11 C10 115.8(6) . . ?
C12 C11 C10 122.8(8) . . ?
C11 C12 C13 117.5(8) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.5(8) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
O1 C16 C17 107.3(7) . . ?
O1 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O1 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
C16 C17 C18 113.9(7) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 112.3(7) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
F1 C19 F2 106.7(8) . . ?
F1 C19 C18 110.7(8) . . ?
F2 C19 C18 110.2(8) . . ?
F1 C19 C20 106.2(8) . . ?
F2 C19 C20 106.5(7) . . ?
C18 C19 C20 116.0(8) . . ?
F4 C20 F3 107.2(8) . . ?
F4 C20 C21 108.8(8) . . ?
F3 C20 C21 108.0(7) . . ?
F4 C20 C19 108.3(8) . . ?
F3 C20 C19 107.1(8) . . ?
C21 C20 C19 117.0(8) . . ?
F6 C21 F5 106.6(9) . . ?
F6 C21 C20 109.1(8) . . ?
F5 C21 C20 108.6(8) . . ?
F6 C21 C22 107.8(8) . . ?
F5 C21 C22 106.8(8) . . ?
C20 C21 C22 117.5(8) . . ?
F7A C22 F8A 102.5(12) . . ?
F7A C22 C23 116.4(11) . . ?
F8B C22 C23 121.8(11) . . ?
F8A C22 C23 96.4(10) . . ?
F7A C22 C21 115.8(11) . . ?
F8B C22 C21 116.4(10) . . ?
F8A C22 C21 102.3(9) . . ?
C23 C22 C21 118.3(9) . . ?
F8B C22 F7B 99.4(11) . . ?
C23 C22 F7B 91.2(9) . . ?
C21 C22 F7B 98.3(8) . . ?
F9B C23 C24 114.0(12) . . ?
F10A C23 C24 116.7(11) . . ?
F9B C23 C22 115.1(11) . . ?
F10A C23 C22 116.5(10) . . ?
C24 C23 C22 125.8(10) . . ?
F9B C23 F10B 105.0(12) . . ?
C24 C23 F10B 91.7(9) . . ?
C22 C23 F10B 96.9(9) . . ?
F10A C23 F9A 100.5(11) . . ?
C24 C23 F9A 88.9(10) . . ?
C22 C23 F9A 91.5(9) . . ?
C27 O2 H2A 109.5 . . ?
O2 C27 C28 113.5(8) . . ?
O2 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
O2 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O3 H3A 109.5 . . ?
O3 C29 C30 112.0(12) . . ?
O3 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
O3 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F11A C24 C25A 113.9(15) . . ?
F12B C24 C25B 105.9(15) . . ?
F12B C24 C23 113.3(13) . . ?
F11A C24 C23 109.6(12) . . ?
C25A C24 C23 128.9(13) . . ?
C25B C24 C23 130.1(14) . . ?
F12B C24 F11B 109.6(13) . . ?
C25B C24 F11B 101.7(14) . . ?
C23 C24 F11B 93.2(10) . . ?
F11A C24 F12A 108.1(13) . . ?
C25A C24 F12A 100.7(11) . . ?
C23 C24 F12A 89.9(10) . . ?
F13A C25A F14A 112.4(17) . . ?
F13A C25A C26 107.6(18) . . ?
F14A C25A C26 96.0(15) . . ?
F13A C25A C24 112.9(17) . . ?
F14A C25A C24 97.8(17) . . ?
C26 C25A C24 127.6(18) . . ?
C22 F8A F9A 83.7(9) . . ?
C23 F9A F8A 84.3(9) . . ?
F14B C25B F13B 106(2) . . ?
F14B C25B C26 107.9(19) . . ?
F13B C25B C26 100.5(16) . . ?
F14B C25B C24 112.0(17) . . ?
F13B C25B C24 99.4(18) . . ?
C26 C25B C24 127.5(19) . . ?
C22 F7B F10B 84.0(8) . . ?
C23 F10B F7B 83.5(8) . . ?
F16A C26 F15A 104.5(11) . . ?
F16B C26 F15B 104.1(11) . . ?
F16A C26 F17A 98.0(10) . . ?
F15A C26 F17A 96.3(10) . . ?
F16B C26 C25B 125.1(15) . . ?
F15B C26 C25B 117.0(15) . . ?
F16B C26 F17B 98.0(10) . . ?
F15B C26 F17B 97.7(10) . . ?
C25B C26 F17B 110.1(14) . . ?
F16A C26 C25A 125.6(15) . . ?
F15A C26 C25A 119.1(15) . . ?
F17A C26 C25A 107.3(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2A Cl2 0.84 2.31 3.153(6) 177.3 . yes
O3 H3A Cl2 0.84 2.31 3.137(7) 167.5 1_565 yes
C15 H15 O2 0.95 2.52 3.175(11) 126.4 2_566 yes
C12 H12 O3 0.95 2.31 3.184(12) 152.8 . yes
C1 H1 Cl1 0.95 2.81 3.387(8) 120.4 . yes
C4 H4 Cl2 0.95 2.62 3.568(9) 173.6 . yes
C7 H7 Cl2 0.95 2.75 3.686(8) 170.1 . yes
C12 H12 O3 0.95 2.31 3.184(12) 152.8 . yes
C15 H15 Cl1 0.95 2.86 3.432(8) 120.0 . yes
C15 H15 O2 0.95 2.52 3.175(11) 126.4 2_566 yes
O2 H2A Cl2 0.84 2.31 3.153(6) 177.3 . yes
O3 H3A Cl2 0.84 2.31 3.137(7) 167.5 1_565 yes
C29 H29A F13B^b 0.99 2.53 3.37(2) 141.9 2_677 yes

_refine_diff_density_max         1.395
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.181

# start Validation Reply Form
_vrf_PLAT910                     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17 Note
RESPONSE: This is due to the data quality. The outliers and worst Reflections
were automatically omitted during the data processing. 
;
_vrf_PLAT973_GLOBAL              
;
PROBLEM: Check Calcd Positive Resid. Density on Pt1 1.93 eA-3
RESPONSE: This is due to the data quality. Also, the absorption correction was
not able to correct this problem. The best results were obtained by using 
analytical absorption correction. 
refinement was not merged.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1949030'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H35 Cl N3 O Pt, 3(C2 H6 O), Cl'
_chemical_formula_sum            'C33 H53 Cl2 N3 O4 Pt'
_chemical_formula_weight         821.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.42120(10)
_cell_length_b                   12.1297(2)
_cell_length_c                   20.0591(3)
_cell_angle_alpha                82.0460(10)
_cell_angle_beta                 86.2770(10)
_cell_angle_gamma                85.498(2)
_cell_volume                     1780.09(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23896
_cell_measurement_theta_min      4.4440
_cell_measurement_theta_max      76.7160

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.058
_shelx_estimated_absorpt_T_min   0.228
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_T_min  0.45050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            37889
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.689
_diffrn_reflns_theta_max         76.902
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7445
_reflns_number_gt                6903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'CrystaMaker X (CrystalMaker Software ltd., 2019)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+2.5790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7445
_refine_ls_number_parameters     352
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.28202(2) 0.51579(2) 0.52181(2) 0.02515(7) Uani 1 1 d . . . . .
Cl1 Cl 1.37696(14) 0.53254(10) 0.62693(5) 0.0341(2) Uani 1 1 d . . . . .
O1 O 1.0063(4) 0.4754(3) 0.25239(15) 0.0334(7) Uani 1 1 d . . . . .
N1 N 1.2401(4) 0.3511(3) 0.53746(17) 0.0256(7) Uani 1 1 d . . . . .
N2 N 1.1984(4) 0.5001(3) 0.43383(17) 0.0240(7) Uani 1 1 d . . . . .
N3 N 1.2903(5) 0.6764(3) 0.4778(2) 0.0292(7) Uani 1 1 d . . . . .
C1 C 1.2593(6) 0.2801(4) 0.5947(2) 0.0299(9) Uani 1 1 d . . . . .
H1 H 1.299110 0.306882 0.633148 0.036 Uiso 1 1 calc R U . . .
C2 C 1.2228(6) 0.1694(4) 0.5991(2) 0.0338(10) Uani 1 1 d . . . . .
H2 H 1.237801 0.120789 0.640082 0.041 Uiso 1 1 calc R U . . .
C3 C 1.1640(6) 0.1296(4) 0.5432(2) 0.0323(9) Uani 1 1 d . . . . .
H3 H 1.137907 0.053697 0.545425 0.039 Uiso 1 1 calc R U . . .
C4 C 1.1439(6) 0.2030(4) 0.4835(2) 0.0289(8) Uani 1 1 d . . . . .
H4 H 1.104918 0.177536 0.444452 0.035 Uiso 1 1 calc R U . . .
C5 C 1.1812(5) 0.3124(4) 0.4821(2) 0.0248(8) Uani 1 1 d . . . . .
C6 C 1.1561(5) 0.3993(4) 0.4230(2) 0.0264(8) Uani 1 1 d . . . . .
C7 C 1.0931(5) 0.3843(4) 0.3613(2) 0.0261(8) Uani 1 1 d . . . . .
H7 H 1.065445 0.312685 0.352477 0.031 Uiso 1 1 calc R U . . .
C8 C 1.0718(5) 0.4779(4) 0.3130(2) 0.0281(8) Uani 1 1 d . . . . .
C9 C 1.1196(6) 0.5829(4) 0.3259(2) 0.0300(9) Uani 1 1 d . . . . .
H9 H 1.108438 0.646294 0.292487 0.036 Uiso 1 1 calc R U . . .
C10 C 1.1822(5) 0.5917(4) 0.3873(2) 0.0272(8) Uani 1 1 d . . . . .
C11 C 1.2389(5) 0.6933(4) 0.4123(2) 0.0302(9) Uani 1 1 d . . . . .
C12 C 1.2376(6) 0.7965(4) 0.3745(3) 0.0382(10) Uani 1 1 d . . . . .
H12 H 1.199754 0.807113 0.329617 0.046 Uiso 1 1 calc R U . . .
C13 C 1.2926(7) 0.8849(4) 0.4031(3) 0.0422(11) Uani 1 1 d . . . . .
H13 H 1.294823 0.956956 0.377630 0.051 Uiso 1 1 calc R U . . .
C14 C 1.3443(6) 0.8681(4) 0.4690(3) 0.0424(12) Uani 1 1 d . . . . .
H14 H 1.382048 0.928564 0.488852 0.051 Uiso 1 1 calc R U . . .
C15 C 1.3410(6) 0.7632(4) 0.5057(3) 0.0375(10) Uani 1 1 d . . . . .
H15 H 1.374861 0.752073 0.551115 0.045 Uiso 1 1 calc R U . . .
C16 C 0.9468(6) 0.3697(4) 0.2391(2) 0.0334(9) Uani 1 1 d . . . . .
H16A H 0.868004 0.337243 0.277352 0.040 Uiso 1 1 calc R U . . .
H16B H 1.052518 0.316243 0.232995 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8432(6) 0.3919(5) 0.1755(2) 0.0367(10) Uani 1 1 d . . . . .
H17A H 0.809745 0.320126 0.163362 0.044 Uiso 1 1 calc R U . . .
H17B H 0.922489 0.426697 0.138141 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6724(7) 0.4681(5) 0.1834(2) 0.0403(11) Uani 1 1 d . . . . .
H18A H 0.603410 0.439703 0.225299 0.048 Uiso 1 1 calc R U . . .
H18B H 0.707480 0.543558 0.188210 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5500(6) 0.4773(5) 0.1246(2) 0.0388(11) Uani 1 1 d . . . . .
H19A H 0.508470 0.402725 0.121342 0.047 Uiso 1 1 calc R U . . .
H19B H 0.620270 0.501872 0.082255 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3852(7) 0.5592(5) 0.1321(2) 0.0420(11) Uani 1 1 d . . . . .
H20A H 0.319190 0.536669 0.175697 0.050 Uiso 1 1 calc R U . . .
H20B H 0.427337 0.634326 0.133200 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2551(7) 0.5661(5) 0.0760(2) 0.0419(11) Uani 1 1 d . . . . .
H21A H 0.209107 0.491735 0.075796 0.050 Uiso 1 1 calc R U . . .
H21B H 0.321635 0.586324 0.032110 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0945(7) 0.6515(5) 0.0832(3) 0.0430(12) Uani 1 1 d . . . . .
H22A H 0.030960 0.632727 0.127763 0.052 Uiso 1 1 calc R U . . .
H22B H 0.140776 0.726208 0.081892 0.052 Uiso 1 1 calc R U . . .
C23 C -0.0408(7) 0.6570(5) 0.0287(3) 0.0411(11) Uani 1 1 d . . . . .
H23A H -0.086572 0.582313 0.029434 0.049 Uiso 1 1 calc R U . . .
H23B H 0.021583 0.677291 -0.015995 0.049 Uiso 1 1 calc R U . . .
C24 C -0.2008(7) 0.7419(5) 0.0380(3) 0.0441(12) Uani 1 1 d . . . . .
H24A H -0.261913 0.721363 0.082893 0.053 Uiso 1 1 calc R U . . .
H24B H -0.153840 0.816215 0.037622 0.053 Uiso 1 1 calc R U . . .
C25 C -0.3405(7) 0.7508(5) -0.0154(3) 0.0442(12) Uani 1 1 d . . . . .
H25A H -0.280578 0.771728 -0.060462 0.053 Uiso 1 1 calc R U . . .
H25B H -0.389216 0.676975 -0.014993 0.053 Uiso 1 1 calc R U . . .
C26 C -0.4959(8) 0.8366(6) -0.0036(3) 0.0539(14) Uani 1 1 d . . . . .
H26A H -0.558813 0.813547 0.040561 0.065 Uiso 1 1 calc R U . . .
H26B H -0.445993 0.909376 -0.001659 0.065 Uiso 1 1 calc R U . . .
C27 C -0.6322(9) 0.8513(6) -0.0578(4) 0.0615(17) Uani 1 1 d . . . . .
H27A H -0.574058 0.881899 -0.100937 0.092 Uiso 1 1 calc R U . . .
H27B H -0.733775 0.902580 -0.045563 0.092 Uiso 1 1 calc R U . . .
H27C H -0.676984 0.778764 -0.061978 0.092 Uiso 1 1 calc R U . . .
Cl2 Cl 0.95415(16) 1.10822(10) 0.34514(6) 0.0402(2) Uani 1 1 d . . . . .
O2 O 0.5385(8) 0.0989(5) 0.3726(3) 0.0716(8) Uani 1 1 d . . . . .
H2A H 0.645956 0.083306 0.359322 0.107 Uiso 1 1 calc R U . . .
C28 C 0.4572(12) 0.1821(7) 0.3251(4) 0.0764(9) Uani 1 1 d D . . . .
H28A H 0.502409 0.254978 0.330182 0.092 Uiso 1 1 calc R U . . .
H28B H 0.324804 0.187156 0.335458 0.092 Uiso 1 1 calc R U . . .
C29 C 0.4917(12) 0.1622(8) 0.2546(4) 0.0764(9) Uani 1 1 d D . . . .
H29A H 0.434917 0.224309 0.224840 0.115 Uiso 1 1 calc R U . . .
H29B H 0.440684 0.092549 0.248278 0.115 Uiso 1 1 calc R U . . .
H29C H 0.622501 0.156558 0.243833 0.115 Uiso 1 1 calc R U . . .
O3 O 0.8739(8) 0.8073(5) 0.2420(3) 0.0716(8) Uani 1 1 d D . . . .
H3A H 0.950410 0.854103 0.243869 0.107 Uiso 1 1 calc R U . . .
C30 C 0.7103(11) 0.8643(8) 0.2121(4) 0.0764(9) Uani 1 1 d D . . . .
H30A H 0.685248 0.937524 0.228517 0.092 Uiso 1 1 calc R U . . .
H30B H 0.730324 0.877563 0.162438 0.092 Uiso 1 1 calc R U . . .
C31 C 0.5585(11) 0.7986(8) 0.2295(4) 0.0764(9) Uani 1 1 d . . . . .
H31A H 0.469157 0.817603 0.195073 0.115 Uiso 1 1 calc R U . . .
H31B H 0.503631 0.813719 0.273321 0.115 Uiso 1 1 calc R U . . .
H31C H 0.598635 0.719238 0.231908 0.115 Uiso 1 1 calc R U . . .
O4 O 1.0976(8) 0.9798(5) 0.2313(3) 0.0716(8) Uani 1 1 d D . . . .
H4A H 1.053165 1.011591 0.263857 0.107 Uiso 1 1 calc R U . . .
C32 C 1.0779(12) 1.0550(7) 0.1693(4) 0.0764(9) Uani 1 1 d D . . . .
H32A H 1.156930 1.117401 0.167967 0.092 Uiso 1 1 calc R U . . .
H32B H 0.950975 1.086410 0.166397 0.092 Uiso 1 1 calc R U . . .
C33 C 1.1283(12) 0.9928(8) 0.1130(4) 0.0764(9) Uani 1 1 d . . . . .
H33A H 1.105460 1.040813 0.070532 0.115 Uiso 1 1 calc R U . . .
H33B H 1.056245 0.927640 0.116793 0.115 Uiso 1 1 calc R U . . .
H33C H 1.257142 0.967997 0.113859 0.115 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 1.947(3) . yes
Pt1 N1 2.024(4) . yes
Pt1 N3 2.028(4) . yes
Pt1 Cl1 2.3060(10) . yes
O1 C8 1.342(5) . ?
O1 C16 1.453(6) . ?
N1 C1 1.345(5) . ?
N1 C5 1.373(5) . ?
N2 C6 1.335(6) . ?
N2 C10 1.352(5) . ?
N3 C15 1.347(6) . ?
N3 C11 1.375(6) . ?
C1 C2 1.381(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.486(5) . ?
C6 C7 1.390(6) . ?
C7 C8 1.394(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(7) . ?
C9 C10 1.365(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.492(7) . ?
C11 C12 1.370(7) . ?
C12 C13 1.385(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.513(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.521(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.523(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.522(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.516(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O2 C28 1.416(8) . ?
O2 H2A 0.8400 . ?
C28 C29 1.469(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O3 C30 1.469(9) . ?
O3 H3A 0.8400 . ?
C30 C31 1.428(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O4 C32 1.445(8) . ?
O4 H4A 0.8400 . ?
C32 C33 1.456(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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 Pt1 N1 80.89(15) . . yes
N2 Pt1 N3 80.83(16) . . yes
N1 Pt1 N3 161.68(16) . . yes
N2 Pt1 Cl1 178.98(10) . . yes
N1 Pt1 Cl1 98.38(10) . . yes
N3 Pt1 Cl1 99.87(12) . . yes
C8 O1 C16 117.1(3) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Pt1 127.6(3) . . ?
C5 N1 Pt1 113.5(3) . . ?
C6 N2 C10 123.2(4) . . ?
C6 N2 Pt1 118.1(3) . . ?
C10 N2 Pt1 118.6(3) . . ?
C15 N3 C11 119.4(4) . . ?
C15 N3 Pt1 127.0(3) . . ?
C11 N3 Pt1 113.6(3) . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 114.2(4) . . ?
C4 C5 C6 124.0(4) . . ?
N2 C6 C7 120.3(4) . . ?
N2 C6 C5 113.3(4) . . ?
C7 C6 C5 126.4(4) . . ?
C6 C7 C8 117.6(4) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
O1 C8 C7 123.6(4) . . ?
O1 C8 C9 115.9(4) . . ?
C7 C8 C9 120.5(4) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 119.5(4) . . ?
N2 C10 C11 112.3(4) . . ?
C9 C10 C11 128.2(4) . . ?
C12 C11 N3 121.7(5) . . ?
C12 C11 C10 123.7(4) . . ?
N3 C11 C10 114.6(4) . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N3 C15 C14 120.8(5) . . ?
N3 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O1 C16 C17 107.7(4) . . ?
O1 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
O1 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 C17 C18 112.5(4) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 113.7(4) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 112.5(4) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 113.9(4) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 113.0(4) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 113.8(4) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 112.3(4) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 114.4(5) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 112.0(5) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 113.3(5) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O2 H2A 109.5 . . ?
O2 C28 C29 114.3(7) . . ?
O2 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
O2 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O3 H3A 109.5 . . ?
C31 C30 O3 110.6(7) . . ?
C31 C30 H30A 109.5 . . ?
O3 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
O3 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O4 H4A 109.5 . . ?
O4 C32 C33 108.4(7) . . ?
O4 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O4 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.5(6) . . . . ?
Pt1 N1 C1 C2 178.7(3) . . . . ?
N1 C1 C2 C3 -0.2(7) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C1 N1 C5 C4 -0.9(6) . . . . ?
Pt1 N1 C5 C4 -179.3(3) . . . . ?
C1 N1 C5 C6 177.0(3) . . . . ?
Pt1 N1 C5 C6 -1.4(4) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C10 N2 C6 C7 0.4(6) . . . . ?
Pt1 N2 C6 C7 179.0(3) . . . . ?
C10 N2 C6 C5 -178.7(3) . . . . ?
Pt1 N2 C6 C5 -0.1(4) . . . . ?
N1 C5 C6 N2 1.0(5) . . . . ?
C4 C5 C6 N2 178.9(4) . . . . ?
N1 C5 C6 C7 -178.0(4) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
N2 C6 C7 C8 -1.6(6) . . . . ?
C5 C6 C7 C8 177.3(4) . . . . ?
C16 O1 C8 C7 3.2(6) . . . . ?
C16 O1 C8 C9 -176.8(4) . . . . ?
C6 C7 C8 O1 -177.6(4) . . . . ?
C6 C7 C8 C9 2.3(6) . . . . ?
O1 C8 C9 C10 178.1(4) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C6 N2 C10 C9 0.1(6) . . . . ?
Pt1 N2 C10 C9 -178.4(3) . . . . ?
C6 N2 C10 C11 -179.8(3) . . . . ?
Pt1 N2 C10 C11 1.6(4) . . . . ?
C8 C9 C10 N2 0.6(6) . . . . ?
C8 C9 C10 C11 -179.4(4) . . . . ?
C15 N3 C11 C12 -0.1(6) . . . . ?
Pt1 N3 C11 C12 -179.5(3) . . . . ?
C15 N3 C11 C10 -178.9(4) . . . . ?
Pt1 N3 C11 C10 1.7(4) . . . . ?
N2 C10 C11 C12 179.1(4) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
N2 C10 C11 N3 -2.2(5) . . . . ?
C9 C10 C11 N3 177.9(4) . . . . ?
N3 C11 C12 C13 1.1(7) . . . . ?
C10 C11 C12 C13 179.8(4) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C12 C13 C14 C15 0.1(7) . . . . ?
C11 N3 C15 C14 -0.9(6) . . . . ?
Pt1 N3 C15 C14 178.3(3) . . . . ?
C13 C14 C15 N3 0.9(7) . . . . ?
C8 O1 C16 C17 168.1(4) . . . . ?
O1 C16 C17 C18 -63.3(5) . . . . ?
C16 C17 C18 C19 -170.8(4) . . . . ?
C17 C18 C19 C20 -176.8(5) . . . . ?
C18 C19 C20 C21 -177.1(5) . . . . ?
C19 C20 C21 C22 -178.0(5) . . . . ?
C20 C21 C22 C23 -178.1(5) . . . . ?
C21 C22 C23 C24 179.2(5) . . . . ?
C22 C23 C24 C25 179.9(5) . . . . ?
C23 C24 C25 C26 -179.8(5) . . . . ?
C24 C25 C26 C27 177.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A O4 0.84 1.92 2.749(8) 167.0 . yes
C1 H1 Cl1 0.95 2.83 3.406(5) 120.3 . yes
C4 H4 Cl2 0.95 2.61 3.557(5) 172.3 1_545 yes
C7 H7 Cl2 0.95 2.70 3.642(5) 171.1 1_545 yes
C15 H15 Cl1 0.95 2.88 3.449(6) 119.8 . yes
O2 H2A Cl2 0.84 2.32 3.106(6) 154.9 1_545 yes
O3 H3A O4 0.84 1.92 2.749(8) 167.0 . yes
O4 H4A Cl2 0.84 2.19 3.030(6) 174.3 . yes

_refine_diff_density_max         1.824
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.133

