# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_cmp_3_x1882fin
_database_code_depnum_ccdc_archive 'CCDC 2390314'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H20 Cl4 N2 O2 Pt,C2 H6 S O,0.5(H2 O)'
_chemical_formula_sum            'C15 H27 Cl4 N2 O3.50 Pt S'
_chemical_formula_weight         660.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.79090(10)
_cell_length_b                   25.2517(2)
_cell_length_c                   29.6625(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9660(10)
_cell_angle_gamma                90
_cell_volume                     8798.57(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    28854
_cell_measurement_theta_min      2.4380
_cell_measurement_theta_max      32.1500

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_F_000             5136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.980
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.138a (Rigaku Oxford Diffraction, 2024)
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            180108
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26843
_reflns_number_gt                16655
_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       'CrysAlis system (CCD Version 1.171.36.28)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.138a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.138a (Rigaku OD, 2024)'
_computing_structure_solution    SHELXS-2013-1
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 DIAMOND Version 4.6.8
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_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)+(0.0243P)²+9.6955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26843
_refine_ls_number_parameters     967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_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 0.22994(2) 0.10190(2) 0.58209(2) 0.01487(5) Uani 1 1 d . . . . .
Pt2 Pt 0.26686(2) 0.10743(2) 0.92497(2) 0.01516(5) Uani 1 1 d . . . . .
Pt3 Pt 0.23207(2) 0.35727(2) 0.08284(2) 0.01493(5) Uani 1 1 d . . . . .
Pt4 Pt 0.26965(2) 0.35236(2) 0.42602(2) 0.01501(5) Uani 1 1 d . . . . .
Cl1 Cl 0.36903(12) 0.07404(5) 0.53651(4) 0.0194(3) Uani 1 1 d . . . . .
Cl2 Cl 0.10047(12) 0.13384(5) 0.62904(4) 0.0203(3) Uani 1 1 d . . . . .
Cl3 Cl 0.10247(13) 0.03600(5) 0.55537(4) 0.0229(3) Uani 1 1 d . . . . .
Cl4 Cl 0.30766(12) 0.04797(5) 0.63954(4) 0.0227(3) Uani 1 1 d . . . . .
Cl5 Cl 0.12867(12) 0.07851(5) 0.97063(4) 0.0204(3) Uani 1 1 d . . . . .
Cl6 Cl 0.39615(12) 0.13925(5) 0.87772(4) 0.0204(3) Uani 1 1 d . . . . .
Cl7 Cl 0.39562(13) 0.04115(5) 0.95016(4) 0.0229(3) Uani 1 1 d . . . . .
Cl8 Cl 0.18587(13) 0.05379(5) 0.86807(4) 0.0246(3) Uani 1 1 d . . . . .
Cl9 Cl 0.37013(12) 0.32805(5) 0.03742(4) 0.0198(3) Uani 1 1 d . . . . .
Cl10 Cl 0.10251(12) 0.38957(5) 0.12981(4) 0.0196(3) Uani 1 1 d . . . . .
Cl11 Cl 0.10322(13) 0.29112(5) 0.05731(4) 0.0229(3) Uani 1 1 d . . . . .
Cl12 Cl 0.31223(13) 0.30356(5) 0.13998(4) 0.0249(3) Uani 1 1 d . . . . .
Cl13 Cl 0.13070(12) 0.32416(5) 0.47170(4) 0.0196(3) Uani 1 1 d . . . . .
Cl14 Cl 0.39916(12) 0.38416(5) 0.37904(4) 0.0200(3) Uani 1 1 d . . . . .
Cl15 Cl 0.39792(13) 0.28676(5) 0.45266(4) 0.0225(3) Uani 1 1 d . . . . .
Cl16 Cl 0.19276(13) 0.29846(5) 0.36842(4) 0.0245(3) Uani 1 1 d . . . . .
S1 S 0.01564(12) 0.31527(5) 0.21993(4) 0.0277(3) Uani 1 1 d . . . . .
S2 S -0.01553(12) 0.43550(5) 0.28693(4) 0.0277(3) Uani 1 1 d . . . . .
S3 S 0.30349(12) 0.41864(6) 0.23004(4) 0.0297(3) Uani 1 1 d . . . . .
S4 S 0.69642(12) 0.33040(6) 0.27744(4) 0.0293(3) Uani 1 1 d . . . . .
O1 O -0.1906(4) 0.20077(19) 0.31504(15) 0.0608(15) Uani 1 1 d . . . . .
O2 O -0.2902(4) 0.14428(17) 0.35237(14) 0.0460(12) Uani 1 1 d . . . . .
O3 O 0.7571(4) 0.19422(16) 1.16943(13) 0.0407(10) Uani 1 1 d . . . . .
O4 O 0.7628(4) 0.10590(14) 1.16751(13) 0.0347(10) Uani 1 1 d . . . . .
O5 O -0.1824(4) 0.44568(18) -0.18878(13) 0.0457(11) Uani 1 1 d . . . . .
O6 O -0.2892(3) 0.39721(16) -0.14577(13) 0.0363(10) Uani 1 1 d . . . . .
O7 O 0.7677(4) 0.44531(15) 0.66560(13) 0.0388(10) Uani 1 1 d . . . . .
O8 O 0.7630(3) 0.35710(13) 0.67064(12) 0.0308(9) Uani 1 1 d . . . . .
O9 O -0.0999(4) 0.33228(16) 0.19954(12) 0.0304(10) Uani 1 1 d . . . . .
O10 O 0.0989(4) 0.41797(17) 0.30809(12) 0.0310(10) Uani 1 1 d . . . . .
O11 O 0.3987(4) 0.42196(18) 0.19855(12) 0.0347(11) Uani 1 1 d . . . . .
O12 O 0.6023(4) 0.32741(18) 0.30921(12) 0.0335(10) Uani 1 1 d . . . . .
O13 O 0.5603(5) 0.5009(2) 0.17754(19) 0.0656(16) Uani 1 1 d . . . . .
H25O H 0.629674 0.484843 0.166802 0.079 Uiso 1 1 d R U . . .
H26O H 0.507414 0.472097 0.184357 0.079 Uiso 1 1 d R U . . .
O14 O 0.4421(5) 0.24764(19) 0.32970(17) 0.0633(15) Uani 1 1 d . . . . .
H27O H 0.495163 0.276478 0.323120 0.076 Uiso 1 1 d R U . . .
H28O H 0.372865 0.263633 0.340579 0.076 Uiso 1 1 d R U . . .
N1 N 0.3440(4) 0.15839(17) 0.60663(13) 0.0191(9) Uani 1 1 d . . . . .
H1N1 H 0.357505 0.153145 0.636974 0.023 Uiso 1 1 calc R U . . .
H2N1 H 0.410670 0.152397 0.594181 0.023 Uiso 1 1 calc R U . . .
N2 N 0.1462(4) 0.14799(15) 0.53073(13) 0.0175(10) Uani 1 1 d . . . . .
H1N2 H 0.063954 0.138730 0.531678 0.021 Uiso 1 1 calc R U . . .
N3 N 0.1544(4) 0.16508(17) 0.90129(13) 0.0183(9) Uani 1 1 d . . . . .
H1N3 H 0.138696 0.159694 0.871059 0.022 Uiso 1 1 calc R U . . .
H2N3 H 0.088384 0.159847 0.914451 0.022 Uiso 1 1 calc R U . . .
N4 N 0.3518(4) 0.15321(17) 0.97690(13) 0.0185(9) Uani 1 1 d . . . . .
H1N4 H 0.433622 0.143183 0.976103 0.022 Uiso 1 1 calc R U . . .
N5 N 0.3459(4) 0.41445(16) 0.10652(13) 0.0162(8) Uani 1 1 d . . . . .
H1N5 H 0.361601 0.409068 0.136746 0.019 Uiso 1 1 calc R U . . .
H2N5 H 0.411694 0.409049 0.093285 0.019 Uiso 1 1 calc R U . . .
N6 N 0.1480(4) 0.40298(16) 0.03086(13) 0.0142(8) Uani 1 1 d . . . . .
H1N6 H 0.065997 0.393196 0.031613 0.017 Uiso 1 1 calc R U . . .
N7 N 0.1546(4) 0.40867(16) 0.40132(13) 0.0155(8) Uani 1 1 d . . . . .
H1N7 H 0.140528 0.403156 0.371033 0.019 Uiso 1 1 calc R U . . .
H2N7 H 0.088241 0.402817 0.414036 0.019 Uiso 1 1 calc R U . . .
N8 N 0.3535(4) 0.39921(15) 0.47749(13) 0.0154(9) Uani 1 1 d . . . . .
H1N8 H 0.435665 0.389846 0.476674 0.018 Uiso 1 1 calc R U . . .
C1 C 0.3144(5) 0.2146(2) 0.59940(17) 0.0218(11) Uani 1 1 d . . . . .
H1A H 0.382838 0.236504 0.607455 0.026 Uiso 1 1 calc R U . . .
H1B H 0.256042 0.224633 0.619931 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2696(5) 0.2269(2) 0.55123(17) 0.0249(13) Uani 1 1 d . . . . .
H2A H 0.270419 0.265781 0.546790 0.030 Uiso 1 1 calc R U . . .
H2B H 0.321407 0.211088 0.530414 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1506(5) 0.20675(19) 0.53879(17) 0.0206(11) Uani 1 1 d . . . . .
H3A H 0.102342 0.215565 0.563438 0.025 Uiso 1 1 calc R U . . .
H3B H 0.118527 0.225124 0.511075 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1718(5) 0.1343(2) 0.48337(16) 0.0214(11) Uani 1 1 d . . . . .
H4A H 0.238641 0.155073 0.475576 0.026 Uiso 1 1 calc R U . . .
H4B H 0.192067 0.096328 0.482152 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0741(5) 0.14511(19) 0.44893(17) 0.0196(12) Uani 1 1 d . . . . .
C6 C 0.0697(5) 0.1910(2) 0.42243(17) 0.0241(12) Uani 1 1 d . . . . .
H6 H 0.128413 0.216708 0.426877 0.029 Uiso 1 1 calc R U . . .
C7 C -0.0194(5) 0.1991(2) 0.38987(17) 0.0249(12) Uani 1 1 d . . . . .
H7 H -0.021581 0.230451 0.372104 0.030 Uiso 1 1 calc R U . . .
C8 C -0.1063(5) 0.1618(2) 0.38275(16) 0.0226(11) Uani 1 1 d . . . . .
C9 C -0.1034(5) 0.1158(2) 0.40897(17) 0.0254(12) Uani 1 1 d . . . . .
H9 H -0.162621 0.090304 0.404663 0.031 Uiso 1 1 calc R U . . .
C10 C -0.0125(5) 0.1078(2) 0.44159(17) 0.0243(12) Uani 1 1 d . . . . .
H10 H -0.009638 0.076303 0.459142 0.029 Uiso 1 1 calc R U . . .
C11 C -0.1977(5) 0.1710(2) 0.34613(17) 0.0267(12) Uani 1 1 d . . . . .
C12 C -0.3844(6) 0.1474(3) 0.3171(2) 0.0518(19) Uani 1 1 d . . . . .
H12A H -0.457727 0.144952 0.330927 0.062 Uiso 1 1 calc R U . . .
H12B H -0.382084 0.181786 0.301205 0.062 Uiso 1 1 calc R U . . .
C13 C -0.3754(9) 0.1045(3) 0.2854(3) 0.085(3) Uani 1 1 d . . . . .
H13A H -0.448014 0.100295 0.267031 0.128 Uiso 1 1 calc R U . . .
H13B H -0.356693 0.071656 0.301931 0.128 Uiso 1 1 calc R U . . .
H13C H -0.315228 0.112574 0.265571 0.128 Uiso 1 1 calc R U . . .
C14 C 0.1862(5) 0.2208(2) 0.90781(17) 0.0207(11) Uani 1 1 d . . . . .
H14A H 0.118610 0.243180 0.899494 0.025 Uiso 1 1 calc R U . . .
H14B H 0.244789 0.229851 0.887099 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2318(5) 0.2338(2) 0.95576(17) 0.0247(13) Uani 1 1 d . . . . .
H15A H 0.178811 0.219531 0.976874 0.030 Uiso 1 1 calc R U . . .
H15B H 0.234009 0.272785 0.959458 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3504(5) 0.21155(19) 0.96852(17) 0.0198(11) Uani 1 1 d . . . . .
H16A H 0.399299 0.219436 0.943854 0.024 Uiso 1 1 calc R U . . .
H16B H 0.383635 0.229773 0.996125 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3256(5) 0.1399(2) 1.02439(16) 0.0205(11) Uani 1 1 d . . . . .
H17A H 0.265263 0.164006 1.033359 0.025 Uiso 1 1 calc R U . . .
H17B H 0.295773 0.103296 1.024909 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4274(5) 0.14442(19) 1.05830(17) 0.0203(12) Uani 1 1 d . . . . .
C19 C 0.4516(5) 0.1899(2) 1.08395(16) 0.0237(12) Uani 1 1 d . . . . .
H19 H 0.402401 0.219634 1.080356 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5468(5) 0.1920(2) 1.11463(17) 0.0238(12) Uani 1 1 d . . . . .
H20 H 0.563342 0.223642 1.131161 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6182(5) 0.1488(2) 1.12168(16) 0.0220(12) Uani 1 1 d . . . . .
C22 C 0.5939(5) 0.1023(2) 1.09701(18) 0.0246(12) Uani 1 1 d . . . . .
H22 H 0.641249 0.072007 1.101707 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4991(5) 0.10108(19) 1.06543(17) 0.0220(12) Uani 1 1 d . . . . .
H23 H 0.483251 0.069735 1.048333 0.026 Uiso 1 1 calc R U . . .
C24 C 0.7189(5) 0.1529(2) 1.15497(17) 0.0270(12) Uani 1 1 d . . . . .
C25 C 0.8669(6) 0.1080(2) 1.1980(2) 0.0407(17) Uani 1 1 d . . . . .
H25A H 0.856573 0.131861 1.223796 0.049 Uiso 1 1 calc R U . . .
H25B H 0.930995 0.121386 1.181751 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8905(6) 0.0528(2) 1.2144(2) 0.0545(19) Uani 1 1 d . . . . .
H26A H 0.903882 0.030015 1.188627 0.082 Uiso 1 1 calc R U . . .
H26B H 0.824981 0.039540 1.229141 0.082 Uiso 1 1 calc R U . . .
H26C H 0.958090 0.052766 1.236043 0.082 Uiso 1 1 calc R U . . .
C27 C 0.3137(5) 0.4708(2) 0.09981(18) 0.0230(12) Uani 1 1 d . . . . .
H27A H 0.381134 0.493282 0.108175 0.028 Uiso 1 1 calc R U . . .
H27B H 0.254637 0.479946 0.120274 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2689(5) 0.4831(2) 0.05148(18) 0.0235(12) Uani 1 1 d . . . . .
H28A H 0.322194 0.468272 0.030751 0.028 Uiso 1 1 calc R U . . .
H28B H 0.267529 0.522036 0.047318 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1499(5) 0.4612(2) 0.03830(17) 0.0213(12) Uani 1 1 d . . . . .
H29A H 0.100116 0.469907 0.062487 0.026 Uiso 1 1 calc R U . . .
H29B H 0.118127 0.479005 0.010238 0.026 Uiso 1 1 calc R U . . .
C30 C 0.1749(5) 0.3885(2) -0.01610(16) 0.0210(11) Uani 1 1 d . . . . .
H30A H 0.196577 0.350629 -0.016664 0.025 Uiso 1 1 calc R U . . .
H30B H 0.241059 0.409579 -0.024133 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0755(5) 0.3981(2) -0.05122(17) 0.0212(12) Uani 1 1 d . . . . .
C32 C 0.0744(5) 0.4421(2) -0.07926(16) 0.0213(11) Uani 1 1 d . . . . .
H32 H 0.133955 0.467507 -0.075258 0.026 Uiso 1 1 calc R U . . .
C33 C -0.0129(5) 0.4494(2) -0.11304(16) 0.0227(12) Uani 1 1 d . . . . .
H33 H -0.012909 0.479109 -0.132640 0.027 Uiso 1 1 calc R U . . .
C34 C -0.1011(5) 0.4123(2) -0.11788(16) 0.0229(11) Uani 1 1 d . . . . .
C35 C -0.0993(5) 0.3680(2) -0.08994(17) 0.0251(11) Uani 1 1 d . . . . .
H35 H -0.159080 0.342735 -0.093598 0.030 Uiso 1 1 calc R U . . .
C36 C -0.0111(5) 0.3607(2) -0.05700(17) 0.0245(12) Uani 1 1 d . . . . .
H36 H -0.009496 0.330210 -0.038227 0.029 Uiso 1 1 calc R U . . .
C37 C -0.1938(5) 0.4202(2) -0.15518(17) 0.0251(12) Uani 1 1 d . . . . .
C38 C -0.3846(5) 0.4004(2) -0.1800(2) 0.0431(16) Uani 1 1 d . . . . .
H38A H -0.381046 0.433972 -0.197000 0.052 Uiso 1 1 calc R U . . .
H38B H -0.457025 0.399744 -0.165374 0.052 Uiso 1 1 calc R U . . .
C39 C -0.3801(8) 0.3548(3) -0.2113(3) 0.062(2) Uani 1 1 d . . . . .
H39A H -0.361427 0.322552 -0.193822 0.093 Uiso 1 1 calc R U . . .
H39B H -0.321710 0.361240 -0.232188 0.093 Uiso 1 1 calc R U . . .
H39C H -0.454351 0.350533 -0.228471 0.093 Uiso 1 1 calc R U . . .
C40 C 0.1847(5) 0.4650(2) 0.40817(18) 0.0233(12) Uani 1 1 d . . . . .
H40A H 0.116345 0.486982 0.400224 0.028 Uiso 1 1 calc R U . . .
H40B H 0.242836 0.474802 0.387477 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2302(5) 0.4772(2) 0.45625(18) 0.0248(12) Uani 1 1 d . . . . .
H41A H 0.178551 0.461361 0.477143 0.030 Uiso 1 1 calc R U . . .
H41B H 0.229540 0.516021 0.460725 0.030 Uiso 1 1 calc R U . . .
C42 C 0.3495(5) 0.4569(2) 0.46861(17) 0.0211(12) Uani 1 1 d . . . . .
H42A H 0.397165 0.465004 0.443622 0.025 Uiso 1 1 calc R U . . .
H42B H 0.382330 0.475813 0.495920 0.025 Uiso 1 1 calc R U . . .
C43 C 0.3280(5) 0.3864(2) 0.52526(16) 0.0214(11) Uani 1 1 d . . . . .
H43A H 0.298243 0.349842 0.526294 0.026 Uiso 1 1 calc R U . . .
H43B H 0.268095 0.410728 0.534353 0.026 Uiso 1 1 calc R U . . .
C44 C 0.4327(5) 0.3915(2) 0.55866(17) 0.0199(12) Uani 1 1 d . . . . .
C45 C 0.4570(5) 0.4385(2) 0.58174(16) 0.0233(12) Uani 1 1 d . . . . .
H45 H 0.408208 0.468247 0.576545 0.028 Uiso 1 1 calc R U . . .
C46 C 0.5526(5) 0.4422(2) 0.61242(17) 0.0281(13) Uani 1 1 d . . . . .
H46 H 0.570683 0.474737 0.627438 0.034 Uiso 1 1 calc R U . . .
C47 C 0.6217(5) 0.3980(2) 0.62107(17) 0.0234(12) Uani 1 1 d . . . . .
C48 C 0.5955(5) 0.35060(19) 0.59891(16) 0.0202(11) Uani 1 1 d . . . . .
H48 H 0.641264 0.320132 0.605431 0.024 Uiso 1 1 calc R U . . .
C49 C 0.5030(5) 0.3480(2) 0.56747(17) 0.0222(11) Uani 1 1 d . . . . .
H49 H 0.486948 0.315916 0.551496 0.027 Uiso 1 1 calc R U . . .
C50 C 0.7243(5) 0.4034(2) 0.65438(17) 0.0243(12) Uani 1 1 d . . . . .
C51 C 0.8637(6) 0.3589(2) 0.7025(2) 0.0371(16) Uani 1 1 d . . . . .
H51A H 0.850873 0.383137 0.727797 0.045 Uiso 1 1 calc R U . . .
H51B H 0.929565 0.372167 0.687241 0.045 Uiso 1 1 calc R U . . .
C52 C 0.8873(6) 0.3045(2) 0.7200(2) 0.0533(19) Uani 1 1 d . . . . .
H52A H 0.823521 0.292475 0.736484 0.080 Uiso 1 1 calc R U . . .
H52B H 0.957170 0.304751 0.740479 0.080 Uiso 1 1 calc R U . . .
H52C H 0.896751 0.280534 0.694659 0.080 Uiso 1 1 calc R U . . .
C53 C -0.0070(5) 0.2846(2) 0.27201(18) 0.0382(14) Uani 1 1 d . . . . .
H53A H -0.034890 0.310893 0.292671 0.057 Uiso 1 1 calc R U . . .
H53B H 0.064825 0.269576 0.285413 0.057 Uiso 1 1 calc R U . . .
H53C H -0.063447 0.256264 0.266787 0.057 Uiso 1 1 calc R U . . .
C54 C 0.0499(6) 0.2572(2) 0.18923(19) 0.0348(14) Uani 1 1 d . . . . .
H54A H -0.016413 0.233720 0.185974 0.052 Uiso 1 1 calc R U . . .
H54B H 0.113808 0.238791 0.205711 0.052 Uiso 1 1 calc R U . . .
H54C H 0.071027 0.267462 0.159206 0.052 Uiso 1 1 calc R U . . .
C55 C -0.0525(6) 0.4927(2) 0.3178(2) 0.0334(13) Uani 1 1 d . . . . .
H55A H 0.008561 0.518986 0.317608 0.050 Uiso 1 1 calc R U . . .
H55B H -0.063132 0.482683 0.349047 0.050 Uiso 1 1 calc R U . . .
H55C H -0.123403 0.507847 0.303589 0.050 Uiso 1 1 calc R U . . .
C56 C 0.0120(5) 0.4684(2) 0.23579(18) 0.0400(14) Uani 1 1 d . . . . .
H56A H 0.041186 0.442798 0.214808 0.060 Uiso 1 1 calc R U . . .
H56B H 0.068545 0.496341 0.242503 0.060 Uiso 1 1 calc R U . . .
H56C H -0.058724 0.484047 0.221965 0.060 Uiso 1 1 calc R U . . .
C57 C 0.3224(5) 0.3579(2) 0.25952(18) 0.0339(13) Uani 1 1 d . . . . .
H57A H 0.308523 0.328395 0.238252 0.051 Uiso 1 1 calc R U . . .
H57B H 0.268618 0.355817 0.282879 0.051 Uiso 1 1 calc R U . . .
H57C H 0.400409 0.355728 0.273744 0.051 Uiso 1 1 calc R U . . .
C58 C 0.3461(6) 0.4621(2) 0.27499(19) 0.0412(15) Uani 1 1 d . . . . .
H58A H 0.423558 0.453244 0.287276 0.062 Uiso 1 1 calc R U . . .
H58B H 0.293972 0.458599 0.298832 0.062 Uiso 1 1 calc R U . . .
H58C H 0.344274 0.498661 0.263809 0.062 Uiso 1 1 calc R U . . .
C59 C 0.6526(6) 0.2873(2) 0.23164(18) 0.0404(15) Uani 1 1 d . . . . .
H59A H 0.657252 0.250471 0.242100 0.061 Uiso 1 1 calc R U . . .
H59B H 0.702444 0.292197 0.207203 0.061 Uiso 1 1 calc R U . . .
H59C H 0.573894 0.295470 0.220428 0.061 Uiso 1 1 calc R U . . .
C60 C 0.6773(5) 0.3916(2) 0.24850(18) 0.0345(13) Uani 1 1 d . . . . .
H60A H 0.599318 0.393836 0.234235 0.052 Uiso 1 1 calc R U . . .
H60B H 0.731185 0.394102 0.225219 0.052 Uiso 1 1 calc R U . . .
H60C H 0.690863 0.420840 0.270066 0.052 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 N1 2.050(4) . ?
Pt1 N2 2.095(4) . ?
Pt1 Cl2 2.2997(13) . ?
Pt1 Cl4 2.3081(12) . ?
Pt1 Cl1 2.3230(13) . ?
Pt1 Cl3 2.3344(13) . ?
Pt2 N3 2.052(4) . ?
Pt2 N4 2.108(4) . ?
Pt2 Cl6 2.3028(14) . ?
Pt2 Cl8 2.3057(12) . ?
Pt2 Cl5 2.3248(13) . ?
Pt2 Cl7 2.3384(14) . ?
Pt3 N5 2.053(4) . ?
Pt3 N6 2.104(4) . ?
Pt3 Cl10 2.3041(13) . ?
Pt3 Cl12 2.3083(12) . ?
Pt3 Cl9 2.3214(13) . ?
Pt3 Cl11 2.3394(13) . ?
Pt4 N7 2.056(4) . ?
Pt4 N8 2.108(4) . ?
Pt4 Cl14 2.2992(13) . ?
Pt4 Cl16 2.3077(12) . ?
Pt4 Cl13 2.3263(13) . ?
Pt4 Cl15 2.3343(13) . ?
S1 O9 1.504(4) . ?
S1 C53 1.769(5) . ?
S1 C54 1.789(6) . ?
S2 O10 1.504(4) . ?
S2 C56 1.783(5) . ?
S2 C55 1.784(6) . ?
S3 O11 1.524(4) . ?
S3 C58 1.766(6) . ?
S3 C57 1.771(5) . ?
S4 O12 1.518(4) . ?
S4 C60 1.774(5) . ?
S4 C59 1.782(5) . ?
O1 C11 1.198(6) . ?
O2 C11 1.309(7) . ?
O2 C12 1.460(7) . ?
O3 C24 1.201(6) . ?
O4 C24 1.335(6) . ?
O4 C25 1.461(7) . ?
O5 C37 1.203(6) . ?
O6 C37 1.317(6) . ?
O6 C38 1.450(7) . ?
O7 C50 1.209(6) . ?
O8 C50 1.331(6) . ?
O8 C51 1.453(7) . ?
O13 H25O 0.9901 . ?
O13 H26O 0.9901 . ?
O14 H27O 0.9901 . ?
O14 H28O 0.9901 . ?
N1 C1 1.474(7) . ?
N1 H1N1 0.9100 . ?
N1 H2N1 0.9100 . ?
N2 C4 1.503(6) . ?
N2 C3 1.503(6) . ?
N2 H1N2 1.0000 . ?
N3 C14 1.465(6) . ?
N3 H1N3 0.9100 . ?
N3 H2N3 0.9100 . ?
N4 C16 1.494(6) . ?
N4 C17 1.506(6) . ?
N4 H1N4 1.0000 . ?
N5 C27 1.482(6) . ?
N5 H1N5 0.9100 . ?
N5 H2N5 0.9100 . ?
N6 C29 1.488(6) . ?
N6 C30 1.501(6) . ?
N6 H1N6 1.0000 . ?
N7 C40 1.476(6) . ?
N7 H1N7 0.9100 . ?
N7 H2N7 0.9100 . ?
N8 C42 1.480(6) . ?
N8 C43 1.509(6) . ?
N8 H1N8 1.0000 . ?
C1 C2 1.512(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.508(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.497(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.393(8) . ?
C5 C6 1.398(7) . ?
C6 C7 1.380(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(7) . ?
C8 C11 1.481(7) . ?
C9 C10 1.395(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.446(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.512(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.502(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.388(7) . ?
C18 C19 1.393(7) . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(7) . ?
C21 C24 1.480(8) . ?
C22 C23 1.395(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.494(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.516(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.528(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.519(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(7) . ?
C31 C36 1.390(8) . ?
C32 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(7) . ?
C34 C37 1.500(7) . ?
C35 C36 1.376(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.483(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.511(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.511(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.520(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.387(7) . ?
C44 C45 1.388(7) . ?
C45 C46 1.389(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(7) . ?
C47 C50 1.500(8) . ?
C48 C49 1.374(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 C52 1.486(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
N1 Pt1 N2 97.18(17) . . ?
N1 Pt1 Cl2 89.44(13) . . ?
N2 Pt1 Cl2 87.11(13) . . ?
N1 Pt1 Cl4 86.68(12) . . ?
N2 Pt1 Cl4 175.21(14) . . ?
Cl2 Pt1 Cl4 90.10(5) . . ?
N1 Pt1 Cl1 86.73(13) . . ?
N2 Pt1 Cl1 93.27(14) . . ?
Cl2 Pt1 Cl1 176.17(5) . . ?
Cl4 Pt1 Cl1 89.77(5) . . ?
N1 Pt1 Cl3 178.55(13) . . ?
N2 Pt1 Cl3 84.26(12) . . ?
Cl2 Pt1 Cl3 90.80(5) . . ?
Cl4 Pt1 Cl3 91.89(5) . . ?
Cl1 Pt1 Cl3 93.03(5) . . ?
N3 Pt2 N4 96.50(17) . . ?
N3 Pt2 Cl6 89.23(13) . . ?
N4 Pt2 Cl6 87.47(13) . . ?
N3 Pt2 Cl8 87.24(12) . . ?
N4 Pt2 Cl8 175.85(14) . . ?
Cl6 Pt2 Cl8 90.78(5) . . ?
N3 Pt2 Cl5 87.56(13) . . ?
N4 Pt2 Cl5 93.38(13) . . ?
Cl6 Pt2 Cl5 176.75(5) . . ?
Cl8 Pt2 Cl5 88.58(5) . . ?
N3 Pt2 Cl7 178.62(12) . . ?
N4 Pt2 Cl7 84.54(13) . . ?
Cl6 Pt2 Cl7 89.91(5) . . ?
Cl8 Pt2 Cl7 91.70(5) . . ?
Cl5 Pt2 Cl7 93.29(5) . . ?
N5 Pt3 N6 96.74(16) . . ?
N5 Pt3 Cl10 89.54(12) . . ?
N6 Pt3 Cl10 87.36(12) . . ?
N5 Pt3 Cl12 87.02(12) . . ?
N6 Pt3 Cl12 175.81(13) . . ?
Cl10 Pt3 Cl12 90.84(5) . . ?
N5 Pt3 Cl9 87.24(12) . . ?
N6 Pt3 Cl9 93.36(12) . . ?
Cl10 Pt3 Cl9 176.76(5) . . ?
Cl12 Pt3 Cl9 88.64(5) . . ?
N5 Pt3 Cl11 178.77(12) . . ?
N6 Pt3 Cl11 84.43(12) . . ?
Cl10 Pt3 Cl11 90.15(5) . . ?
Cl12 Pt3 Cl11 91.80(5) . . ?
Cl9 Pt3 Cl11 93.07(5) . . ?
N7 Pt4 N8 97.09(16) . . ?
N7 Pt4 Cl14 89.70(12) . . ?
N8 Pt4 Cl14 87.06(13) . . ?
N7 Pt4 Cl16 86.52(12) . . ?
N8 Pt4 Cl16 175.19(13) . . ?
Cl14 Pt4 Cl16 89.79(5) . . ?
N7 Pt4 Cl13 86.74(12) . . ?
N8 Pt4 Cl13 93.42(13) . . ?
Cl14 Pt4 Cl13 176.44(5) . . ?
Cl16 Pt4 Cl13 89.96(5) . . ?
N7 Pt4 Cl15 178.43(12) . . ?
N8 Pt4 Cl15 84.48(12) . . ?
Cl14 Pt4 Cl15 90.47(5) . . ?
Cl16 Pt4 Cl15 91.92(5) . . ?
Cl13 Pt4 Cl15 93.09(5) . . ?
O9 S1 C53 106.0(3) . . ?
O9 S1 C54 105.4(3) . . ?
C53 S1 C54 98.2(3) . . ?
O10 S2 C56 105.6(3) . . ?
O10 S2 C55 106.0(3) . . ?
C56 S2 C55 97.5(3) . . ?
O11 S3 C58 104.6(3) . . ?
O11 S3 C57 106.4(3) . . ?
C58 S3 C57 98.7(3) . . ?
O12 S4 C60 105.9(3) . . ?
O12 S4 C59 105.3(3) . . ?
C60 S4 C59 98.5(3) . . ?
C11 O2 C12 117.5(5) . . ?
C24 O4 C25 115.1(4) . . ?
C37 O6 C38 116.9(4) . . ?
C50 O8 C51 116.3(4) . . ?
H25O O13 H26O 108.5 . . ?
H27O O14 H28O 108.5 . . ?
C1 N1 Pt1 118.6(3) . . ?
C1 N1 H1N1 107.7 . . ?
Pt1 N1 H1N1 107.7 . . ?
C1 N1 H2N1 107.7 . . ?
Pt1 N1 H2N1 107.7 . . ?
H1N1 N1 H2N1 107.1 . . ?
C4 N2 C3 111.6(4) . . ?
C4 N2 Pt1 115.6(3) . . ?
C3 N2 Pt1 115.2(3) . . ?
C4 N2 H1N2 104.3 . . ?
C3 N2 H1N2 104.3 . . ?
Pt1 N2 H1N2 104.3 . . ?
C14 N3 Pt2 119.1(3) . . ?
C14 N3 H1N3 107.5 . . ?
Pt2 N3 H1N3 107.5 . . ?
C14 N3 H2N3 107.5 . . ?
Pt2 N3 H2N3 107.5 . . ?
H1N3 N3 H2N3 107.0 . . ?
C16 N4 C17 112.1(4) . . ?
C16 N4 Pt2 114.9(3) . . ?
C17 N4 Pt2 116.0(3) . . ?
C16 N4 H1N4 104.0 . . ?
C17 N4 H1N4 104.0 . . ?
Pt2 N4 H1N4 104.0 . . ?
C27 N5 Pt3 118.5(3) . . ?
C27 N5 H1N5 107.7 . . ?
Pt3 N5 H1N5 107.7 . . ?
C27 N5 H2N5 107.7 . . ?
Pt3 N5 H2N5 107.7 . . ?
H1N5 N5 H2N5 107.1 . . ?
C29 N6 C30 112.2(4) . . ?
C29 N6 Pt3 115.7(3) . . ?
C30 N6 Pt3 115.0(3) . . ?
C29 N6 H1N6 104.1 . . ?
C30 N6 H1N6 104.1 . . ?
Pt3 N6 H1N6 104.1 . . ?
C40 N7 Pt4 118.3(3) . . ?
C40 N7 H1N7 107.7 . . ?
Pt4 N7 H1N7 107.7 . . ?
C40 N7 H2N7 107.7 . . ?
Pt4 N7 H2N7 107.7 . . ?
H1N7 N7 H2N7 107.1 . . ?
C42 N8 C43 111.8(4) . . ?
C42 N8 Pt4 114.7(3) . . ?
C43 N8 Pt4 116.2(3) . . ?
C42 N8 H1N8 104.1 . . ?
C43 N8 H1N8 104.1 . . ?
Pt4 N8 H1N8 104.1 . . ?
N1 C1 C2 113.2(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 113.8(5) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C2 113.0(5) . . ?
N2 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 N2 113.0(5) . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N2 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C10 C5 C6 118.8(5) . . ?
C10 C5 C4 119.6(5) . . ?
C6 C5 C4 121.6(5) . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 C11 118.9(5) . . ?
C9 C8 C11 121.4(5) . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C5 C10 C9 121.3(5) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O1 C11 O2 123.1(5) . . ?
O1 C11 C8 124.7(6) . . ?
O2 C11 C8 112.2(5) . . ?
C13 C12 O2 109.4(6) . . ?
C13 C12 H12A 109.8 . . ?
O2 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
O2 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 113.5(4) . . ?
N3 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 113.4(5) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N4 C16 C15 113.7(5) . . ?
N4 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N4 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 N4 113.1(5) . . ?
C18 C17 H17A 108.9 . . ?
N4 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
N4 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C23 C18 C19 118.2(5) . . ?
C23 C18 C17 118.9(5) . . ?
C19 C18 C17 122.8(5) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 C24 119.3(5) . . ?
C22 C21 C24 121.6(5) . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C18 C23 C22 121.8(5) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
O3 C24 O4 123.3(5) . . ?
O3 C24 C21 123.6(5) . . ?
O4 C24 C21 113.1(5) . . ?
O4 C25 C26 106.9(5) . . ?
O4 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O4 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 112.8(4) . . ?
N5 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N5 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 113.9(5) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N6 C29 C28 113.4(5) . . ?
N6 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
N6 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N6 C30 C31 112.6(5) . . ?
N6 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N6 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C36 120.1(5) . . ?
C32 C31 C30 120.3(5) . . ?
C36 C31 C30 119.5(5) . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 C37 121.3(5) . . ?
C33 C34 C37 118.3(5) . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O5 C37 O6 124.7(5) . . ?
O5 C37 C34 123.8(5) . . ?
O6 C37 C34 111.4(4) . . ?
O6 C38 C39 109.1(6) . . ?
O6 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
O6 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C40 C41 112.8(4) . . ?
N7 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N7 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 114.0(5) . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N8 C42 C41 113.0(5) . . ?
N8 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
N8 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N8 C43 C44 112.2(5) . . ?
N8 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
N8 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C49 C44 C45 119.3(5) . . ?
C49 C44 C43 119.6(5) . . ?
C45 C44 C43 121.0(5) . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 119.7(5) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 C50 121.6(5) . . ?
C46 C47 C50 118.3(5) . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C44 121.1(5) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
O7 C50 O8 123.0(5) . . ?
O7 C50 C47 124.0(5) . . ?
O8 C50 C47 113.0(4) . . ?
O8 C51 C52 108.4(5) . . ?
O8 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O8 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
S1 C53 H53A 109.5 . . ?
S1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S1 C54 H54A 109.5 . . ?
S1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S2 C55 H55A 109.5 . . ?
S2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S2 C56 H56A 109.5 . . ?
S2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S3 C57 H57A 109.5 . . ?
S3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S3 C58 H58A 109.5 . . ?
S3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S4 C59 H59A 109.5 . . ?
S4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S4 C60 H60A 109.5 . . ?
S4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

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
O13 H25O Cl4 0.99 2.46 3.445(6) 175.5 4_665 yes
O13 H26O O11 0.99 1.88 2.863(7) 175.2 . yes
O14 H27O O12 0.99 1.87 2.862(7) 176.0 . yes
O14 H28O Cl16 0.99 2.50 3.493(6) 176.5 . yes
N1 H1N1 O9 0.91 1.92 2.788(5) 159.9 4_666 yes
N1 H2N1 Cl10 0.91 2.63 3.297(5) 130.2 4_666 yes
N2 H1N2 Cl9 1.00 2.45 3.333(5) 146.4 4_566 yes
N3 H1N3 O12 0.91 1.88 2.754(5) 161.3 4_566 yes
N3 H2N3 Cl14 0.91 2.63 3.270(5) 128.2 4_566 yes
N3 H2N3 Cl15 0.91 2.93 3.707(5) 144.3 4_566 yes
N4 H1N4 Cl13 1.00 2.48 3.355(5) 145.9 4_666 yes
N5 H1N5 O11 0.91 1.88 2.753(5) 161.3 . yes
N5 H2N5 Cl2 0.91 2.62 3.256(4) 127.9 4_665 yes
N5 H2N5 Cl3 0.91 2.95 3.717(5) 143.3 4_665 yes
N6 H1N6 Cl1 1.00 2.48 3.358(5) 146.1 4_565 yes
N7 H1N7 O10 0.91 1.93 2.796(5) 159.5 . yes
N7 H2N7 Cl6 0.91 2.64 3.297(4) 129.3 4_565 yes
N7 H2N7 Cl7 0.91 2.95 3.714(5) 142.0 4_565 yes
N8 H1N8 Cl5 1.00 2.43 3.317(5) 147.0 4_665 yes
C1 H1B O3 0.99 2.52 3.211(7) 126.7 4_565 yes
C3 H3B Cl13 0.99 2.77 3.567(5) 138.0 . yes
C16 H16B Cl9 0.99 2.78 3.578(5) 138.3 1_556 yes
C26 H26A Cl8 0.98 2.85 3.696(7) 145.1 3_657 yes
C27 H27B Cl10 0.99 2.93 3.404(6) 110.3 . yes
C29 H29A Cl10 0.99 2.85 3.350(5) 112.4 . yes
C29 H29B Cl1 0.99 2.78 3.606(5) 141.0 2 yes
C30 H30A Cl9 0.99 2.55 3.084(5) 113.5 . yes
C30 H30A Cl11 0.99 2.95 3.438(5) 111.5 . yes
C40 H40B O7 0.99 2.56 3.231(7) 125.4 3_666 yes
C41 H41B Cl5 0.99 2.97 3.660(5) 127.4 2_556 yes
C42 H42A Cl14 0.99 2.80 3.324(5) 113.6 . yes
C42 H42B Cl5 0.99 2.78 3.559(5) 135.6 2_556 yes
C43 H43A Cl13 0.99 2.53 3.126(6) 118.6 . yes
C52 H52C Cl12 0.98 2.80 3.675(6) 148.7 4_666 yes
C53 H53B Cl16 0.98 2.87 3.561(6) 128.4 . yes
C53 H53C O1 0.98 2.58 3.358(7) 136.8 . yes
C56 H56B O5 0.98 2.62 3.343(7) 130.9 3_565 yes
C56 H56C Cl4 0.98 2.91 3.596(6) 128.3 4_565 yes
C57 H57A Cl12 0.98 2.99 3.794(5) 140.6 . yes
C57 H57C O12 0.98 2.62 3.580(7) 167.3 . yes
C58 H58B O10 0.98 2.56 3.346(8) 137.8 . yes
C59 H59B O9 0.98 2.57 3.346(8) 136.3 1_655 yes
C60 H60A O11 0.98 2.61 3.568(8) 167.4 . yes
C60 H60C Cl8 0.98 2.98 3.798(6) 141.4 4_665 yes

_refine_diff_density_max         1.918
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_cmp_4_x2229fin
_database_code_depnum_ccdc_archive 'CCDC 2390315'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H10 Cl2 N2 O2 Pt, H2 O'
_chemical_formula_sum            'C4 H12 Cl2 N2 O3 Pt'
_chemical_formula_weight         402.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0288(2)
_cell_length_b                   7.4126(2)
_cell_length_c                   16.7813(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.874(3)
_cell_angle_gamma                90
_cell_volume                     989.31(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4082
_cell_measurement_theta_min      2.4390
_cell_measurement_theta_max      27.9660

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    14.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            10532
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         28.192
_diffrn_reflns_theta_full        26.375
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2296
_reflns_number_gt                1972
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS-2013-1
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 DIAMOND Version 4.6.8
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
The water molecule O(3) is located in the vicinity of a center of inversion
and its hydrogen atoms (H2O3 and H2OF) are 50% disordered.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+2.9840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2296
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_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 1.00340(2) 0.06726(2) 0.25372(2) 0.01953(7) Uani 1 1 d . . . . .
Cl1 Cl 1.21791(14) 0.09869(16) 0.17687(7) 0.0262(2) Uani 1 1 d . . . . .
Cl2 Cl 1.19881(15) 0.03408(17) 0.36811(7) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.6093(5) 0.2068(4) 0.4790(2) 0.0320(8) Uani 1 1 d . . . . .
H1O1 H 0.535011 0.165917 0.504791 0.048 Uiso 1 1 calc R U . . .
O2 O 0.6147(4) -0.0775(4) 0.4347(2) 0.0283(8) Uani 1 1 d . . . . .
O3 O 0.8735(6) -0.1305(6) 0.0193(3) 0.0495(11) Uani 1 1 d . . . . .
H1O3 H 0.803055 -0.084514 -0.028693 0.074 Uiso 1 1 d R U . . .
H2O3 H 0.991866 -0.126903 0.010823 0.074 Uiso 0.5 1 d R U P . .
H2OF H 0.841489 -0.255228 0.029291 0.074 Uiso 0.5 1 d R U P . .
N1 N 0.8269(5) 0.0897(6) 0.1552(2) 0.0268(9) Uani 1 1 d . . . . .
H1N1 H 0.817543 0.206801 0.138941 0.032 Uiso 1 1 calc R U . . .
H2N1 H 0.857278 0.022488 0.114155 0.032 Uiso 1 1 calc R U . . .
N2 N 0.7988(5) 0.0402(5) 0.3144(2) 0.0243(9) Uani 1 1 d . . . . .
H1N2 H 0.787246 -0.091097 0.326076 0.029 Uiso 1 1 calc R U . . .
C1 C 0.6632(6) 0.0247(8) 0.1765(3) 0.0339(12) Uani 1 1 d . . . . .
H1A H 0.660310 -0.108850 0.176297 0.041 Uiso 1 1 calc R U . . .
H1B H 0.569628 0.069297 0.136838 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6455(6) 0.0942(7) 0.2582(3) 0.0296(11) Uani 1 1 d . . . . .
H2A H 0.543634 0.042891 0.276712 0.035 Uiso 1 1 calc R U . . .
H2B H 0.634632 0.227239 0.256854 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8041(7) 0.1363(7) 0.3909(3) 0.0307(11) Uani 1 1 d . . . . .
H3A H 0.794694 0.267546 0.380315 0.037 Uiso 1 1 calc R U . . .
H3B H 0.913770 0.113684 0.424108 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6645(6) 0.0782(6) 0.4370(3) 0.0256(10) Uani 1 1 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 N1 2.032(4) . ?
Pt1 N2 2.058(4) . ?
Pt1 Cl1 2.3005(12) . ?
Pt1 Cl2 2.3198(11) . ?
O1 C4 1.300(6) . ?
O1 H1O1 0.8400 . ?
O2 C4 1.220(5) . ?
O3 N1 2.871(6) . ?
O3 H1O3 0.9800 . ?
O3 H2O3 0.9800 . ?
O3 H2OF 0.9800 . ?
N1 C1 1.488(6) . ?
N1 H1N1 0.9100 . ?
N1 H2N1 0.9100 . ?
N2 C3 1.464(6) . ?
N2 C2 1.498(6) . ?
N2 H1N2 1.0000 . ?
C1 C2 1.490(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 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 Pt1 N2 83.99(16) . . ?
N1 Pt1 Cl1 91.59(12) . . ?
N2 Pt1 Cl1 175.58(11) . . ?
N1 Pt1 Cl2 177.93(12) . . ?
N2 Pt1 Cl2 94.35(11) . . ?
Cl1 Pt1 Cl2 90.07(4) . . ?
C4 O1 H1O1 109.5 . . ?
N1 O3 H1O3 109.3 . . ?
N1 O3 H2O3 109.5 . . ?
H1O3 O3 H2O3 109.5 . . ?
N1 O3 H2OF 109.5 . . ?
H1O3 O3 H2OF 109.5 . . ?
H2O3 O3 H2OF 109.5 . . ?
C1 N1 Pt1 108.6(3) . . ?
C1 N1 O3 102.8(3) . . ?
Pt1 N1 O3 116.59(19) . . ?
C1 N1 H1N1 110.0 . . ?
Pt1 N1 H1N1 110.0 . . ?
O3 N1 H1N1 108.6 . . ?
C1 N1 H2N1 110.0 . . ?
Pt1 N1 H2N1 110.0 . . ?
O3 N1 H2N1 8.0 . . ?
H1N1 N1 H2N1 108.4 . . ?
C3 N2 C2 110.2(4) . . ?
C3 N2 Pt1 117.2(3) . . ?
C2 N2 Pt1 107.8(3) . . ?
C3 N2 H1N2 107.1 . . ?
C2 N2 H1N2 107.1 . . ?
Pt1 N2 H1N2 107.1 . . ?
N1 C1 C2 107.9(4) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 N2 108.2(4) . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
N2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 112.1(4) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O2 C4 O1 125.2(5) . . ?
O2 C4 C3 121.2(4) . . ?
O1 C4 C3 113.7(4) . . ?

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
O1 H1O1 O2 0.84 1.80 2.639(5) 176.5 3_656 yes
N1 H2N1 O3 0.91 1.97 2.871(6) 168.3 . yes

_refine_diff_density_max         1.197
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_cmp_6_x2227fin
_database_code_depnum_ccdc_archive 'CCDC 2390316'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.78(C4 H9 Cl3 N2 O2 Pt),0.22(C4 H9 Br Cl2 N2 O2 Pt)'
_chemical_formula_sum            'C4 H9 Br0.22 Cl2.78 N2 O2 Pt'
_chemical_formula_weight         428.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   12.5082(2)
_cell_length_b                   7.2732(2)
_cell_length_c                   21.4594(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.959(2)
_cell_angle_gamma                90
_cell_volume                     1922.84(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6826
_cell_measurement_theta_min      3.2370
_cell_measurement_theta_max      32.1410

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.961
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    16.258
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            17991
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         32.541
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3268
_reflns_number_gt                2706
_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 system (CCD Version 1.171.37.35)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 DIAMOND Version 4.6.8
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
Small amounts of brominated impurities are detectable:
Cl3:Br3F = 0.776(3):0.224(3)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²+5.0151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3268
_refine_ls_number_parameters     113
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.70272(2) 0.44575(2) 0.62451(2) 0.01491(5) Uani 1 1 d D . . . .
Br3F Br 0.8644(11) 0.546(3) 0.6972(7) 0.0212(10) Uani 0.224(3) 1 d D . P . .
Cl1 Cl 0.59443(8) 0.55906(16) 0.69153(5) 0.0224(2) Uani 1 1 d . . . . .
Cl2 Cl 0.68419(10) 0.70748(15) 0.56365(5) 0.0294(3) Uani 1 1 d . . . . .
Cl3 Cl 0.8521(8) 0.5639(17) 0.6894(5) 0.0212(10) Uani 0.776(3) 1 d D . P . .
O1 O 0.7969(2) 0.3334(4) 0.56725(13) 0.0189(6) Uani 1 1 d . . . . .
O2 O 0.8990(2) 0.0909(5) 0.55866(14) 0.0257(7) Uani 1 1 d . . . . .
N1 N 0.5721(3) 0.3338(5) 0.56718(15) 0.0168(7) Uani 1 1 d . . . . .
H1N1 H 0.509955 0.386055 0.575416 0.020 Uiso 1 1 calc R U . . .
H2N1 H 0.576603 0.355920 0.525968 0.020 Uiso 1 1 calc R U . . .
N2 N 0.7158(2) 0.1931(5) 0.66721(16) 0.0155(7) Uani 1 1 d . . . . .
H1N2 H 0.729807 0.209958 0.714166 0.019 Uiso 1 1 calc R U . . .
C1 C 0.5699(3) 0.1328(6) 0.5785(2) 0.0202(9) Uani 1 1 d . . . . .
H1A H 0.617556 0.068845 0.553098 0.024 Uiso 1 1 calc R U . . .
H1B H 0.495133 0.085253 0.565855 0.024 Uiso 1 1 calc R U . . .
C2 C 0.6091(3) 0.0985(6) 0.6480(2) 0.0195(9) Uani 1 1 d . . . . .
H2A H 0.555692 0.146851 0.672958 0.023 Uiso 1 1 calc R U . . .
H2B H 0.617468 -0.035175 0.656098 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8112(3) 0.0986(6) 0.6478(2) 0.0204(9) Uani 1 1 d . . . . .
H3A H 0.795453 -0.034480 0.642529 0.025 Uiso 1 1 calc R U . . .
H3B H 0.875149 0.113021 0.681743 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8375(3) 0.1752(6) 0.58662(19) 0.0187(8) Uani 1 1 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 O1 2.017(3) . ?
Pt1 N1 2.037(3) . ?
Pt1 N2 2.048(3) . ?
Pt1 Cl1 2.2927(9) . ?
Pt1 Cl3 2.295(8) . ?
Pt1 Cl2 2.2975(11) . ?
Pt1 Br3F 2.443(12) . ?
O1 C4 1.297(5) . ?
O2 C4 1.220(5) . ?
N1 C1 1.483(5) . ?
N1 H1N1 0.9100 . ?
N1 H2N1 0.9100 . ?
N2 C2 1.494(5) . ?
N2 C3 1.497(5) . ?
N2 H1N2 1.0000 . ?
C1 C2 1.509(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 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
O1 Pt1 N1 87.82(12) . . ?
O1 Pt1 N2 84.21(12) . . ?
N1 Pt1 N2 84.56(14) . . ?
O1 Pt1 Cl1 177.13(9) . . ?
N1 Pt1 Cl1 91.35(10) . . ?
N2 Pt1 Cl1 92.98(9) . . ?
O1 Pt1 Cl3 91.2(3) . . ?
N1 Pt1 Cl3 178.4(3) . . ?
N2 Pt1 Cl3 94.1(3) . . ?
Cl1 Pt1 Cl3 89.6(3) . . ?
O1 Pt1 Cl2 90.09(9) . . ?
N1 Pt1 Cl2 89.78(10) . . ?
N2 Pt1 Cl2 172.10(10) . . ?
Cl1 Pt1 Cl2 92.65(4) . . ?
Cl3 Pt1 Cl2 91.5(3) . . ?
O1 Pt1 Br3F 90.2(5) . . ?
N1 Pt1 Br3F 173.8(4) . . ?
N2 Pt1 Br3F 89.4(4) . . ?
Cl1 Pt1 Br3F 90.3(5) . . ?
Cl3 Pt1 Br3F 4.7(7) . . ?
Cl2 Pt1 Br3F 96.1(4) . . ?
C4 O1 Pt1 113.7(2) . . ?
C1 N1 Pt1 109.3(2) . . ?
C1 N1 H1N1 109.8 . . ?
Pt1 N1 H1N1 109.8 . . ?
C1 N1 H2N1 109.8 . . ?
Pt1 N1 H2N1 109.8 . . ?
H1N1 N1 H2N1 108.3 . . ?
C2 N2 C3 115.4(3) . . ?
C2 N2 Pt1 106.9(2) . . ?
C3 N2 Pt1 107.1(2) . . ?
C2 N2 H1N2 109.1 . . ?
C3 N2 H1N2 109.1 . . ?
Pt1 N2 H1N2 109.1 . . ?
N1 C1 C2 108.2(3) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 108.6(3) . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 112.1(3) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O2 C4 O1 122.3(4) . . ?
O2 C4 C3 119.5(4) . . ?
O1 C4 C3 118.2(3) . . ?

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
N1 H1N1 O2 0.91 2.03 2.842(4) 148.8 3_455 yes
N1 H2N1 O2 0.91 1.93 2.839(4) 174.3 7_656 yes

_refine_diff_density_max         1.585
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.219

