# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_moa360
_database_code_depnum_ccdc_archive 'CCDC 1483253'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C15 H16 Cl2 I N4 O P Pt'

_chemical_formula_sum            'C15 H16 Cl2 I N4 O P Pt'

_chemical_formula_weight         692.18



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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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                   5.810(5)

_cell_length_b                   12.770(5)

_cell_length_c                   12.865(5)

_cell_angle_alpha                84.543(5)

_cell_angle_beta                 81.308(5)

_cell_angle_gamma                78.412(5)

_cell_volume                     922.2(9)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    4065

_cell_measurement_theta_min      3.5040

_cell_measurement_theta_max      29.9650

_exptl_crystal_description       prism

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    2.493

_exptl_crystal_F_000             644

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.200

_exptl_crystal_size_mid          0.150

_exptl_crystal_size_min          0.100

_exptl_absorpt_coefficient_mu    9.670

_shelx_estimated_absorpt_T_min   0.248

_shelx_estimated_absorpt_T_max   0.445

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.2479

_exptl_absorpt_correction_T_max  0.4447

_exptl_absorpt_process_details   
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71069

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            7153

_diffrn_reflns_av_unetI/netI     0.0493

_diffrn_reflns_av_R_equivalents  0.0271

_diffrn_reflns_limit_h_min       -7

_diffrn_reflns_limit_h_max       7

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       16

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       16

_diffrn_reflns_theta_min         3.264

_diffrn_reflns_theta_max         27.482

_diffrn_reflns_theta_full        25.240

_diffrn_measured_fraction_theta_max 0.998

_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_Laue_measured_fraction_max 0.998

_diffrn_reflns_Laue_measured_fraction_full 0.998

_diffrn_reflns_point_group_measured_fraction_max 0.998

_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             4237

_reflns_number_gt                3796

_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_cell_refinement       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_structure_solution    'SIR92 (Altomare et al., 1993)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

_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)+(0.0183P)²] 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         4237

_refine_ls_number_parameters     226

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0348

_refine_ls_R_factor_gt           0.0288

_refine_ls_wR_factor_ref         0.0580

_refine_ls_wR_factor_gt          0.0544

_refine_ls_goodness_of_fit_ref   1.022

_refine_ls_restrained_S_all      1.022

_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 0.20258(3) 0.21002(2) 0.80102(2) 0.01763(6) Uani 1 1 d . . . . .
I7 I 0.69105(5) 0.52054(2) 0.73080(2) 0.02120(8) Uani 1 1 d . . . . .
Cl5 Cl 0.9172(2) 0.33837(11) 1.13075(10) 0.0304(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0065(2) 0.06751(10) 0.83016(10) 0.0301(3) Uani 1 1 d . . . . .
P11 P 0.1188(2) 0.22677(10) 0.63857(10) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.3299(6) 0.1921(3) 0.9442(3) 0.0196(8) Uani 1 1 d . . . . .
N15 N 0.1485(7) 0.3258(3) 0.4409(3) 0.0208(9) Uani 1 1 d . . . . .
C20 C -0.1098(7) 0.3314(4) 0.4434(4) 0.0217(11) Uani 1 1 d . . . . .
H20A H -0.1960 0.3970 0.4775 0.026 Uiso 1 1 calc R U . . .
H20B H -0.1459 0.3381 0.3700 0.026 Uiso 1 1 calc R U . . .
O8 O 0.3705(5) 0.3351(2) 0.7808(2) 0.0194(7) Uani 1 1 d . . . . .
N17 N 0.1989(6) 0.1278(3) 0.4520(3) 0.0230(9) Uani 1 1 d . . . . .
C16 C 0.2723(8) 0.2245(4) 0.3979(4) 0.0272(12) Uani 1 1 d . . . . .
H16A H 0.4442 0.2183 0.3998 0.033 Uiso 1 1 calc R U . . .
H16B H 0.2485 0.2270 0.3231 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4281(9) 0.1108(4) 1.1098(4) 0.0276(12) Uani 1 1 d . . . . .
H3 H 0.4083 0.0569 1.1647 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7679(8) 0.4102(4) 0.9445(4) 0.0236(11) Uani 1 1 d . . . . .
H6 H 0.8705 0.4599 0.9421 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5763(8) 0.1802(4) 1.1163(4) 0.0242(11) Uani 1 1 d . . . . .
H4 H 0.6606 0.1743 1.1750 0.029 Uiso 1 1 calc R U . . .
N19 N -0.1982(6) 0.2399(3) 0.4985(3) 0.0207(9) Uani 1 1 d . . . . .
C13 C -0.1879(7) 0.2367(4) 0.6127(4) 0.0217(10) Uani 1 1 d . . . . .
H13A H -0.2516 0.1743 0.6484 0.026 Uiso 1 1 calc R U . . .
H13B H -0.2879 0.3023 0.6419 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6017(8) 0.2609(4) 1.0338(4) 0.0207(10) Uani 1 1 d . . . . .
C18 C -0.0590(8) 0.1413(4) 0.4530(4) 0.0221(10) Uani 1 1 d . . . . .
H18A H -0.1138 0.0789 0.4936 0.027 Uiso 1 1 calc R U . . .
H18B H -0.0918 0.1409 0.3798 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2058(8) 0.3356(4) 0.5469(4) 0.0196(10) Uani 1 1 d . . . . .
H14A H 0.1213 0.4054 0.5729 0.024 Uiso 1 1 calc R U . . .
H14B H 0.3782 0.3330 0.5433 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6384(8) 0.4119(4) 0.8609(4) 0.0204(10) Uani 1 1 d . . . . .
C8 C 0.4909(8) 0.3404(4) 0.8597(4) 0.0183(10) Uani 1 1 d . . . . .
C5 C 0.7489(7) 0.3376(4) 1.0299(4) 0.0215(11) Uani 1 1 d . . . . .
C9 C 0.4737(7) 0.2646(4) 0.9485(4) 0.0177(10) Uani 1 1 d . . . . .
C2 C 0.3062(9) 0.1189(4) 1.0231(4) 0.0251(11) Uani 1 1 d . . . . .
H2 H 0.2031 0.0704 1.0206 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2610(8) 0.1132(4) 0.5604(4) 0.0223(11) Uani 1 1 d . . . . .
H12A H 0.4352 0.1038 0.5572 0.027 Uiso 1 1 calc R U . . .
H12B H 0.2120 0.0472 0.5955 0.027 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 O8 2.010(3) . ?
Pt1 N1 2.063(4) . ?
Pt1 P11 2.1980(14) . ?
Pt1 Cl1 2.3076(15) . ?
I7 C7 2.096(5) . ?
Cl5 C5 1.741(4) . ?
P11 C12 1.829(5) . ?
P11 C14 1.835(4) . ?
P11 C13 1.839(4) . ?
N1 C2 1.325(6) . ?
N1 C9 1.376(6) . ?
N15 C16 1.463(6) . ?
N15 C14 1.473(6) . ?
N15 C20 1.484(5) . ?
C20 N19 1.451(6) . ?
O8 C8 1.331(5) . ?
N17 C16 1.465(6) . ?
N17 C18 1.472(6) . ?
N17 C12 1.478(6) . ?
C3 C4 1.369(7) . ?
C3 C2 1.393(7) . ?
C6 C5 1.375(6) . ?
C6 C7 1.398(6) . ?
C4 C10 1.421(6) . ?
N19 C13 1.476(6) . ?
N19 C18 1.473(6) . ?
C10 C9 1.408(6) . ?
C10 C5 1.416(6) . ?
C7 C8 1.374(6) . ?
C8 C9 1.431(6) . ?

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


















































O8 Pt1 N1 81.72(14) . . ?
O8 Pt1 P11 94.09(9) . . ?
N1 Pt1 P11 172.02(10) . . ?
O8 Pt1 Cl1 178.08(10) . . ?
N1 Pt1 Cl1 96.71(11) . . ?
P11 Pt1 Cl1 87.60(5) . . ?
C12 P11 C14 99.0(2) . . ?
C12 P11 C13 98.8(2) . . ?
C14 P11 C13 99.9(2) . . ?
C12 P11 Pt1 114.21(15) . . ?
C14 P11 Pt1 120.20(15) . . ?
C13 P11 Pt1 120.58(17) . . ?
C2 N1 C9 119.4(4) . . ?
C2 N1 Pt1 129.6(3) . . ?
C9 N1 Pt1 110.8(3) . . ?
C16 N15 C14 111.8(4) . . ?
C16 N15 C20 107.9(4) . . ?
C14 N15 C20 110.8(4) . . ?
N19 C20 N15 114.5(4) . . ?
C8 O8 Pt1 112.8(3) . . ?
C16 N17 C18 107.4(4) . . ?
C16 N17 C12 110.2(4) . . ?
C18 N17 C12 110.9(4) . . ?
N15 C16 N17 115.7(4) . . ?
C4 C3 C2 120.5(4) . . ?
C5 C6 C7 120.9(4) . . ?
C3 C4 C10 118.9(4) . . ?
C20 N19 C13 111.2(4) . . ?
C20 N19 C18 109.0(4) . . ?
C13 N19 C18 111.0(4) . . ?
N19 C13 P11 110.8(3) . . ?
C9 C10 C5 117.2(4) . . ?
C9 C10 C4 117.8(4) . . ?
C5 C10 C4 125.0(4) . . ?
N17 C18 N19 114.7(4) . . ?
N15 C14 P11 110.6(3) . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 I7 119.9(3) . . ?
C6 C7 I7 118.2(3) . . ?
O8 C8 C7 124.6(4) . . ?
O8 C8 C9 118.5(4) . . ?
C7 C8 C9 116.9(4) . . ?
C6 C5 C10 120.5(4) . . ?
C6 C5 Cl5 118.8(3) . . ?
C10 C5 Cl5 120.6(3) . . ?
N1 C9 C10 121.4(4) . . ?
N1 C9 C8 115.8(4) . . ?
C10 C9 C8 122.7(4) . . ?
N1 C2 C3 122.0(4) . . ?
N17 C12 P11 112.3(3) . . ?

_refine_diff_density_max         1.452

_refine_diff_density_min         -1.359

_refine_diff_density_rms         0.179








####################################################################### 
# 
# 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_moa374
_database_code_depnum_ccdc_archive 'CCDC 1483256'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C11 H11 Cl N2 O4 Pt S'

_chemical_formula_sum            'C11 H11 Cl N2 O4 Pt S'

_chemical_formula_weight         497.82



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'
S S 0.1246 0.1234 '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      monoclinic

_space_group_IT_number           11

_space_group_name_H-M_alt        'P 21/m'

_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   9.4359(6)

_cell_length_b                   6.7378(4)

_cell_length_c                   10.5414(5)

_cell_angle_alpha                90

_cell_angle_beta                 97.352(5)

_cell_angle_gamma                90

_cell_volume                     664.68(7)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    1925

_cell_measurement_theta_min      4.1820

_cell_measurement_theta_max      29.7150

_exptl_crystal_description       needle

_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    2.487

_exptl_crystal_F_000             468

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.150

_exptl_crystal_size_mid          0.050

_exptl_crystal_size_min          0.050

_exptl_absorpt_coefficient_mu    10.926

_shelx_estimated_absorpt_T_min   0.291

_shelx_estimated_absorpt_T_max   0.611

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.61982

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            3476

_diffrn_reflns_av_unetI/netI     0.0485

_diffrn_reflns_av_R_equivalents  0.0326

_diffrn_reflns_limit_h_min       -8

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -6

_diffrn_reflns_limit_k_max       8

_diffrn_reflns_limit_l_min       -13

_diffrn_reflns_limit_l_max       13

_diffrn_reflns_theta_min         3.102

_diffrn_reflns_theta_max         27.483

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_max 0.998

_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_Laue_measured_fraction_max 0.998

_diffrn_reflns_Laue_measured_fraction_full 0.998

_diffrn_reflns_point_group_measured_fraction_max 0.998

_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             1655

_reflns_number_gt                1532

_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_cell_refinement       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_structure_solution    'SIR92 (Altomare et al., 1993)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

_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)+(0.0238P)²+6.4122P] 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         1655

_refine_ls_number_parameters     118

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0429

_refine_ls_R_factor_gt           0.0384

_refine_ls_wR_factor_ref         0.0833

_refine_ls_wR_factor_gt          0.0814

_refine_ls_goodness_of_fit_ref   1.103

_refine_ls_restrained_S_all      1.103

_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 0.39713(4) 0.2500 0.73714(3) 0.01708(13) Uani 1 2 d S T P . .
Cl1 Cl 0.1606(3) 0.2500 0.7612(2) 0.0282(6) Uani 1 2 d S T P . .
S10 S 0.3476(3) 0.2500 0.52676(19) 0.0153(5) Uani 1 2 d S T P . .
C7 C 0.8339(12) 0.2500 0.8555(10) 0.029(3) Uani 1 2 d S T P . .
H7 H 0.8838 0.2500 0.7827 0.035 Uiso 1 2 calc R U P . .
O10 O 0.4709(7) 0.2500 0.4549(6) 0.0238(17) Uani 1 2 d S T P . .
O8 O 0.6106(7) 0.2500 0.7271(6) 0.0225(16) Uani 1 2 d S T P . .
O5A O 0.8860(9) 0.2500 1.3089(7) 0.034(2) Uani 1 2 d S T P . .
C11 C 0.2381(8) 0.0450(12) 0.4757(6) 0.0232(16) Uani 1 1 d . . . . .
H11A H 0.1550 0.0426 0.5228 0.035 Uiso 1 1 calc R U . . .
H11B H 0.2058 0.0568 0.3839 0.035 Uiso 1 1 calc R U . . .
H11C H 0.2928 -0.0780 0.4922 0.035 Uiso 1 1 calc R U . . .
N5 N 0.9350(11) 0.2500 1.2069(8) 0.029(2) Uani 1 2 d S T P . .
N1 N 0.4703(9) 0.2500 0.9290(7) 0.0208(18) Uani 1 2 d S T P . .
C10 C 0.6915(11) 0.2500 1.0789(9) 0.021(2) Uani 1 2 d S T P . .
C2 C 0.3940(13) 0.2500 1.0251(10) 0.025(2) Uani 1 2 d S T P . .
H2 H 0.2926 0.2500 1.0082 0.030 Uiso 1 2 calc R U P . .
C5 C 0.8414(12) 0.2500 1.0856(9) 0.026(2) Uani 1 2 d S T P . .
O5B O 1.0657(10) 0.2500 1.2030(8) 0.046(2) Uani 1 2 d S T P . .
C3 C 0.4599(13) 0.2500 1.1519(9) 0.026(2) Uani 1 2 d S T P . .
H3 H 0.4024 0.2500 1.2195 0.031 Uiso 1 2 calc R U P . .
C8 C 0.6869(11) 0.2500 0.8400(9) 0.022(2) Uani 1 2 d S T P . .
C9 C 0.6142(11) 0.2500 0.9526(8) 0.017(2) Uani 1 2 d S T P . .
C6 C 0.9087(12) 0.2500 0.9765(10) 0.028(2) Uani 1 2 d S T P . .
H6 H 1.0101 0.2500 0.9854 0.033 Uiso 1 2 calc R U P . .
C4 C 0.6046(12) 0.2500 1.1800(9) 0.023(2) Uani 1 2 d S T P . .
H4 H 0.6475 0.2500 1.2666 0.027 Uiso 1 2 calc R U P . .


_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 O8 2.031(7) . ?
Pt1 N1 2.052(8) . ?
Pt1 S10 2.207(2) . ?
Pt1 Cl1 2.278(3) . ?
S10 O10 1.467(7) . ?
S10 C11 1.767(7) 4_565 ?
S10 C11 1.767(7) . ?
C7 C8 1.376(15) . ?
C7 C6 1.377(15) . ?
O8 C8 1.309(11) . ?
O5A N5 1.224(12) . ?
N5 O5B 1.239(13) . ?
N5 C5 1.458(12) . ?
N1 C2 1.315(13) . ?
N1 C9 1.349(13) . ?
C10 C5 1.407(15) . ?
C10 C4 1.426(14) . ?
C10 C9 1.434(13) . ?
C2 C3 1.400(14) . ?
C5 C6 1.382(15) . ?
C3 C4 1.360(16) . ?
C8 C9 1.445(13) . ?

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




































O8 Pt1 N1 80.8(3) . . ?
O8 Pt1 S10 91.81(19) . . ?
N1 Pt1 S10 172.6(2) . . ?
O8 Pt1 Cl1 176.63(19) . . ?
N1 Pt1 Cl1 95.8(2) . . ?
S10 Pt1 Cl1 91.56(9) . . ?
O10 S10 C11 108.3(3) . 4_565 ?
O10 S10 C11 108.3(3) . . ?
C11 S10 C11 102.8(5) 4_565 . ?
O10 S10 Pt1 116.0(3) . . ?
C11 S10 Pt1 110.3(2) 4_565 . ?
C11 S10 Pt1 110.3(2) . . ?
C8 C7 C6 120.0(10) . . ?
C8 O8 Pt1 112.7(6) . . ?
O5A N5 O5B 121.2(9) . . ?
O5A N5 C5 121.1(10) . . ?
O5B N5 C5 117.7(9) . . ?
C2 N1 C9 119.7(9) . . ?
C2 N1 Pt1 127.6(7) . . ?
C9 N1 Pt1 112.6(6) . . ?
C5 C10 C4 129.3(9) . . ?
C5 C10 C9 115.8(9) . . ?
C4 C10 C9 114.9(9) . . ?
N1 C2 C3 121.0(11) . . ?
C6 C5 C10 121.6(9) . . ?
C6 C5 N5 116.0(10) . . ?
C10 C5 N5 122.4(9) . . ?
C4 C3 C2 121.3(9) . . ?
O8 C8 C7 122.4(9) . . ?
O8 C8 C9 118.9(9) . . ?
C7 C8 C9 118.7(9) . . ?
N1 C9 C10 123.5(9) . . ?
N1 C9 C8 114.9(8) . . ?
C10 C9 C8 121.6(9) . . ?
C7 C6 C5 122.4(10) . . ?
C3 C4 C10 119.7(9) . . ?

_refine_diff_density_max         5.411

_refine_diff_density_min         -2.641

_refine_diff_density_rms         0.245








####################################################################### 
# 
# 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_moa373
_database_code_depnum_ccdc_archive 'CCDC 1483255'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C11 H11 Cl N2 O4 Pt S, C H2 Cl2'

_chemical_formula_sum            'C12 H13 Cl3 N2 O4 Pt S'

_chemical_formula_weight         582.74



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'
S S 0.1246 0.1234 '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      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                   19.3571(7)

_cell_length_b                   6.8349(3)

_cell_length_c                   25.1990(10)

_cell_angle_alpha                90

_cell_angle_beta                 95.245(4)

_cell_angle_gamma                90

_cell_volume                     3320.0(2)

_cell_formula_units_Z            8

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    3385

_cell_measurement_theta_min      3.2820

_cell_measurement_theta_max      30.1090

_exptl_crystal_description       prism

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    2.332

_exptl_crystal_F_000             2208

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.250

_exptl_crystal_size_mid          0.250

_exptl_crystal_size_min          0.200

_exptl_absorpt_coefficient_mu    9.080

_shelx_estimated_absorpt_T_min   0.210

_shelx_estimated_absorpt_T_max   0.264

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.59254

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            7110

_diffrn_reflns_av_unetI/netI     0.0397

_diffrn_reflns_av_R_equivalents  0.0250

_diffrn_reflns_limit_h_min       -24

_diffrn_reflns_limit_h_max       21

_diffrn_reflns_limit_k_min       -6

_diffrn_reflns_limit_k_max       8

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       32

_diffrn_reflns_theta_min         3.162

_diffrn_reflns_theta_max         27.484

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_max 0.995

_diffrn_measured_fraction_theta_full 0.996

_diffrn_reflns_Laue_measured_fraction_max 0.995

_diffrn_reflns_Laue_measured_fraction_full 0.996

_diffrn_reflns_point_group_measured_fraction_max 0.995

_diffrn_reflns_point_group_measured_fraction_full 0.996

_reflns_number_total             3800

_reflns_number_gt                3423

_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_cell_refinement       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_structure_solution    'SIR92 (Altomare et al., 1993)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

_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)+(0.0177P)²] 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         3800

_refine_ls_number_parameters     208

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0295

_refine_ls_R_factor_gt           0.0248

_refine_ls_wR_factor_ref         0.0527

_refine_ls_wR_factor_gt          0.0506

_refine_ls_goodness_of_fit_ref   1.047

_refine_ls_restrained_S_all      1.047

_refine_ls_shift/su_max          0.002

_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 0.87722(2) 0.07666(2) 0.12297(2) 0.01410(6) Uani 1 1 d . . . . .
S10 S 0.82664(5) 0.11533(14) 0.19728(4) 0.0169(2) Uani 1 1 d . . . . .
Cl1 Cl 0.98356(5) 0.10173(15) 0.17070(4) 0.0236(2) Uani 1 1 d . . . . .
Cl31 Cl 0.98777(7) -0.4719(2) 0.06228(5) 0.0513(4) Uani 1 1 d . . . . .
Cl32 Cl 1.08149(6) -0.39156(18) 0.15649(4) 0.0350(3) Uani 1 1 d . . . . .
O8 O 0.92589(14) 0.0318(4) 0.05659(10) 0.0208(6) Uani 1 1 d . . . . .
O5A O 0.68079(17) -0.0750(5) -0.12327(11) 0.0332(8) Uani 1 1 d . . . . .
O10 O 0.75066(15) 0.1340(4) 0.19308(10) 0.0258(7) Uani 1 1 d . . . . .
O5B O 0.77035(16) -0.1418(5) -0.16355(11) 0.0322(7) Uani 1 1 d . . . . .
C10 C 0.7612(2) -0.0164(5) -0.02532(15) 0.0145(8) Uani 1 1 d . . . . .
C4 C 0.6906(2) -0.0049(6) -0.01485(15) 0.0173(8) Uani 1 1 d . . . . .
H4 H 0.6548 -0.0208 -0.0429 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8842(2) 0.0042(6) 0.01407(15) 0.0174(8) Uani 1 1 d . . . . .
C7 C 0.9068(2) -0.0315(6) -0.03589(15) 0.0183(8) Uani 1 1 d . . . . .
H7 H 0.9550 -0.0355 -0.0400 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7264(2) 0.0541(5) 0.07765(15) 0.0167(8) Uani 1 1 d . . . . .
H2 H 0.7137 0.0790 0.1126 0.020 Uiso 1 1 calc R U . . .
N5 N 0.74411(19) -0.0919(5) -0.12314(13) 0.0199(7) Uani 1 1 d . . . . .
C12 C 0.8508(2) -0.0840(6) 0.24023(16) 0.0258(10) Uani 1 1 d . . . . .
H12A H 0.9013 -0.0985 0.2435 0.039 Uiso 1 1 calc R U . . .
H12B H 0.8350 -0.0592 0.2755 0.039 Uiso 1 1 calc R U . . .
H12C H 0.8292 -0.2043 0.2254 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7881(2) -0.0540(5) -0.07532(15) 0.0179(8) Uani 1 1 d . . . . .
C6 C 0.8595(2) -0.0607(5) -0.07916(16) 0.0193(9) Uani 1 1 d . . . . .
H6 H 0.8760 -0.0863 -0.1129 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8613(2) 0.3175(6) 0.23517(15) 0.0250(10) Uani 1 1 d . . . . .
H11A H 0.9121 0.3096 0.2388 0.038 Uiso 1 1 calc R U . . .
H11B H 0.8468 0.4396 0.2171 0.038 Uiso 1 1 calc R U . . .
H11C H 0.8443 0.3149 0.2706 0.038 Uiso 1 1 calc R U . . .
N1 N 0.79312(17) 0.0438(4) 0.06952(12) 0.0146(7) Uani 1 1 d . . . . .
C9 C 0.8113(2) 0.0096(5) 0.01854(15) 0.0149(8) Uani 1 1 d . . . . .
C3 C 0.6747(2) 0.0293(6) 0.03618(15) 0.0180(8) Uani 1 1 d . . . . .
H3 H 0.6275 0.0363 0.0434 0.022 Uiso 1 1 calc R U . . .
C30 C 0.9943(2) -0.3984(7) 0.12882(18) 0.0307(11) Uani 1 1 d . . . . .
H30A H 0.9678 -0.4903 0.1496 0.037 Uiso 1 1 calc R U . . .
H30B H 0.9735 -0.2668 0.1314 0.037 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 O8 2.017(3) . ?
Pt1 N1 2.028(3) . ?
Pt1 S10 2.2067(9) . ?
Pt1 Cl1 2.2936(10) . ?
S10 O10 1.471(3) . ?
S10 C12 1.776(4) . ?
S10 C11 1.776(4) . ?
Cl31 C30 1.744(5) . ?
Cl32 C30 1.767(5) . ?
O8 C8 1.296(5) . ?
O5A N5 1.231(4) . ?
O5B N5 1.227(4) . ?
C10 C9 1.413(5) . ?
C10 C4 1.417(5) . ?
C10 C5 1.430(5) . ?
C4 C3 1.370(5) . ?
C8 C7 1.392(5) . ?
C8 C9 1.426(5) . ?
C7 C6 1.372(6) . ?
C2 N1 1.328(5) . ?
C2 C3 1.389(5) . ?
N5 C5 1.434(5) . ?
C5 C6 1.395(6) . ?
N1 C9 1.382(5) . ?

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





































O8 Pt1 N1 80.78(12) . . ?
O8 Pt1 S10 177.52(8) . . ?
N1 Pt1 S10 100.68(9) . . ?
O8 Pt1 Cl1 88.93(8) . . ?
N1 Pt1 Cl1 169.70(9) . . ?
S10 Pt1 Cl1 89.58(4) . . ?
O10 S10 C12 108.4(2) . . ?
O10 S10 C11 107.32(19) . . ?
C12 S10 C11 101.8(2) . . ?
O10 S10 Pt1 117.89(11) . . ?
C12 S10 Pt1 108.24(14) . . ?
C11 S10 Pt1 111.96(14) . . ?
C8 O8 Pt1 113.9(2) . . ?
C9 C10 C4 116.8(3) . . ?
C9 C10 C5 115.6(3) . . ?
C4 C10 C5 127.5(4) . . ?
C3 C4 C10 119.2(4) . . ?
O8 C8 C7 123.4(4) . . ?
O8 C8 C9 118.5(3) . . ?
C7 C8 C9 118.1(4) . . ?
C6 C7 C8 120.2(4) . . ?
N1 C2 C3 121.4(4) . . ?
O5B N5 O5A 120.8(3) . . ?
O5B N5 C5 119.2(3) . . ?
O5A N5 C5 120.0(3) . . ?
C6 C5 C10 120.7(4) . . ?
C6 C5 N5 116.9(3) . . ?
C10 C5 N5 122.4(4) . . ?
C7 C6 C5 122.2(4) . . ?
C2 N1 C9 119.1(3) . . ?
C2 N1 Pt1 128.6(3) . . ?
C9 N1 Pt1 112.3(3) . . ?
N1 C9 C10 122.2(4) . . ?
N1 C9 C8 114.5(3) . . ?
C10 C9 C8 123.2(3) . . ?
C4 C3 C2 121.3(4) . . ?
Cl31 C30 Cl32 111.7(2) . . ?

_refine_diff_density_max         0.705

_refine_diff_density_min         -1.125

_refine_diff_density_rms         0.149








####################################################################### 
# 
# 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_moa380
_database_code_depnum_ccdc_archive 'CCDC 1483257'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         '3(C12 H12 Cl3 N O2 Pt S), C3 H6 O'

_chemical_formula_sum            'C39 H42 Cl9 N3 O7 Pt3 S3'

_chemical_formula_weight         1665.25



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'
S S 0.1246 0.1234 '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      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                   23.9829(5)

_cell_length_b                   10.1789(3)

_cell_length_c                   20.8153(5)

_cell_angle_alpha                90

_cell_angle_beta                 103.822(2)

_cell_angle_gamma                90

_cell_volume                     4934.3(2)

_cell_formula_units_Z            4

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    17359

_cell_measurement_theta_min      3.5080

_cell_measurement_theta_max      29.2820

_exptl_crystal_description       needle

_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    2.242

_exptl_crystal_F_000             3152

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.150

_exptl_crystal_size_mid          0.050

_exptl_crystal_size_min          0.050

_exptl_absorpt_coefficient_mu    9.149

_shelx_estimated_absorpt_T_min   0.341

_shelx_estimated_absorpt_T_max   0.658

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.45510

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            36804

_diffrn_reflns_av_unetI/netI     0.0426

_diffrn_reflns_av_R_equivalents  0.0403

_diffrn_reflns_limit_h_min       -31

_diffrn_reflns_limit_h_max       31

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       12

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_limit_l_max       26

_diffrn_reflns_theta_min         2.840

_diffrn_reflns_theta_max         27.484

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_max 0.973

_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_Laue_measured_fraction_max 0.973

_diffrn_reflns_Laue_measured_fraction_full 0.998

_diffrn_reflns_point_group_measured_fraction_max 0.973

_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             11011

_reflns_number_gt                9155

_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_cell_refinement       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_structure_solution    'SIR92 (Altomare et al., 1993)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

_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)+(0.0141P)²] 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         11011

_refine_ls_number_parameters     588

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0358

_refine_ls_R_factor_gt           0.0247

_refine_ls_wR_factor_ref         0.0448

_refine_ls_wR_factor_gt          0.0423

_refine_ls_goodness_of_fit_ref   0.983

_refine_ls_restrained_S_all      0.983

_refine_ls_shift/su_max          0.005

_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










































































































Pt1B Pt 0.83236(2) 0.55778(2) 0.94624(2) 0.01720(4) Uani 1 1 d . . . . .
Pt1A Pt 0.83675(2) 0.20713(2) 0.99336(2) 0.01725(4) Uani 1 1 d . . . . .
Pt1C Pt 0.62826(2) 0.58604(2) 0.32166(2) 0.01992(4) Uani 1 1 d . . . . .
S33 S 0.88634(4) 0.57661(10) 0.87400(5) 0.0196(2) Uani 1 1 d . . . . .
S13 S 0.92594(4) 0.15338(10) 1.04560(5) 0.0216(2) Uani 1 1 d . . . . .
Cl12 Cl 0.86107(4) 0.16832(11) 0.89436(5) 0.0287(2) Uani 1 1 d . . . . .
S53 S 0.53872(4) 0.56066(10) 0.26464(5) 0.0245(2) Uani 1 1 d . . . . .
Cl32 Cl 0.91660(4) 0.56847(11) 1.02689(5) 0.0305(2) Uani 1 1 d . . . . .
Cl7 Cl 0.79771(4) 0.27785(11) 1.21331(5) 0.0307(2) Uani 1 1 d . . . . .
Cl52 Cl 0.65392(4) 0.54503(12) 0.22385(5) 0.0383(3) Uani 1 1 d . . . . .
Cl27 Cl 0.66059(4) 0.55503(12) 0.75963(5) 0.0371(3) Uani 1 1 d . . . . .
Cl5 Cl 0.57711(4) 0.25992(12) 1.07779(5) 0.0387(3) Uani 1 1 d . . . . .
Cl25 Cl 0.54651(4) 0.56933(12) 0.95232(6) 0.0434(3) Uani 1 1 d . . . . .
Cl47 Cl 0.56074(5) 0.59466(13) 0.52797(6) 0.0468(3) Uani 1 1 d . . . . .
Cl45 Cl 0.78637(6) 0.59208(13) 0.64308(6) 0.0514(3) Uani 1 1 d . . . . .
O8 O 0.82236(10) 0.2392(3) 1.08263(12) 0.0226(6) Uani 1 1 d . . . . .
O28 O 0.76353(10) 0.5518(3) 0.87004(12) 0.0226(6) Uani 1 1 d . . . . .
N1 N 0.74702(12) 0.2306(3) 0.96431(14) 0.0179(7) Uani 1 1 d . . . . .
N21 N 0.76906(12) 0.5581(3) 0.99993(15) 0.0189(7) Uani 1 1 d . . . . .
O48 O 0.59953(11) 0.6050(3) 0.40356(13) 0.0275(7) Uani 1 1 d . . . . .
O54 O 0.52049(12) 0.4253(3) 0.24599(14) 0.0344(7) Uani 1 1 d . . . . .
N41 N 0.70761(12) 0.6068(3) 0.38907(15) 0.0205(7) Uani 1 1 d . . . . .
O14 O 0.93343(11) 0.0121(3) 1.05953(14) 0.0327(7) Uani 1 1 d . . . . .
O34 O 0.90813(11) 0.7088(3) 0.86702(13) 0.0270(6) Uani 1 1 d . . . . .
C8 C 0.76694(15) 0.2430(4) 1.08209(18) 0.0191(8) Uani 1 1 d . . . . .
C2 C 0.70930(16) 0.2312(4) 0.90492(18) 0.0196(8) Uani 1 1 d . . . . .
C28 C 0.71464(15) 0.5565(4) 0.88861(19) 0.0202(8) Uani 1 1 d . . . . .
C22 C 0.77113(16) 0.5631(4) 1.06518(19) 0.0220(9) Uani 1 1 d . . . . .
C9 C 0.72566(15) 0.2365(4) 1.02063(17) 0.0161(8) Uani 1 1 d . . . . .
C31 C 0.82797(16) 0.5632(4) 1.11485(19) 0.0293(10) Uani 1 1 d . . . . .
H31A H 0.8483 0.4811 1.1111 0.044 Uiso 1 1 calc R U . . .
H31B H 0.8217 0.5706 1.1595 0.044 Uiso 1 1 calc R U . . .
H31C H 0.8510 0.6378 1.1063 0.044 Uiso 1 1 calc R U . . .
C49 C 0.69918(16) 0.6021(4) 0.45290(18) 0.0210(8) Uani 1 1 d . . . . .
C10 C 0.66589(15) 0.2393(4) 1.01851(18) 0.0197(8) Uani 1 1 d . . . . .
C11 C 0.72917(16) 0.2347(4) 0.84256(17) 0.0240(9) Uani 1 1 d . . . . .
H11A H 0.7560 0.3079 0.8442 0.036 Uiso 1 1 calc R U . . .
H11B H 0.6961 0.2467 0.8049 0.036 Uiso 1 1 calc R U . . .
H11C H 0.7485 0.1519 0.8374 0.036 Uiso 1 1 calc R U . . .
C35 C 0.84687(16) 0.5208(5) 0.79612(19) 0.0336(11) Uani 1 1 d . . . . .
H35A H 0.8137 0.5784 0.7801 0.050 Uiso 1 1 calc R U . . .
H35B H 0.8335 0.4309 0.8003 0.050 Uiso 1 1 calc R U . . .
H35C H 0.8714 0.5221 0.7647 0.050 Uiso 1 1 calc R U . . .
C16 C 0.98069(16) 0.2066(5) 1.0081(2) 0.0319(10) Uani 1 1 d . . . . .
H16A H 1.0183 0.1873 1.0374 0.048 Uiso 1 1 calc R U . . .
H16B H 0.9771 0.3014 1.0001 0.048 Uiso 1 1 calc R U . . .
H16C H 0.9771 0.1606 0.9660 0.048 Uiso 1 1 calc R U . . .
C29 C 0.71492(15) 0.5597(4) 0.95672(19) 0.0191(8) Uani 1 1 d . . . . .
O72 O 0.96683(14) 0.4964(4) 0.73987(16) 0.0486(9) Uani 1 1 d . . . . .
C51 C 0.77255(17) 0.6335(4) 0.3145(2) 0.0314(10) Uani 1 1 d . . . . .
H51A H 0.7657 0.5489 0.2915 0.047 Uiso 1 1 calc R U . . .
H51B H 0.8125 0.6601 0.3188 0.047 Uiso 1 1 calc R U . . .
H51C H 0.7469 0.7000 0.2892 0.047 Uiso 1 1 calc R U . . .
C3 C 0.64950(15) 0.2291(4) 0.90140(19) 0.0219(9) Uani 1 1 d . . . . .
H3 H 0.6235 0.2254 0.8591 0.026 Uiso 1 1 calc R U . . .
C43 C 0.80817(17) 0.6225(4) 0.4373(2) 0.0297(10) Uani 1 1 d . . . . .
H43 H 0.8459 0.6335 0.4310 0.036 Uiso 1 1 calc R U . . .
C42 C 0.76129(16) 0.6204(4) 0.3812(2) 0.0250(9) Uani 1 1 d . . . . .
C23 C 0.72050(17) 0.5692(4) 1.0881(2) 0.0263(9) Uani 1 1 d . . . . .
H23 H 0.7234 0.5737 1.1344 0.032 Uiso 1 1 calc R U . . .
C36 C 0.94448(16) 0.4654(4) 0.8878(2) 0.0280(10) Uani 1 1 d . . . . .
H36A H 0.9634 0.4706 0.8510 0.042 Uiso 1 1 calc R U . . .
H36B H 0.9303 0.3759 0.8908 0.042 Uiso 1 1 calc R U . . .
H36C H 0.9720 0.4879 0.9292 0.042 Uiso 1 1 calc R U . . .
C44 C 0.80121(18) 0.6094(4) 0.4990(2) 0.0307(10) Uani 1 1 d . . . . .
H44 H 0.8338 0.6055 0.5354 0.037 Uiso 1 1 calc R U . . .
C56 C 0.52288(18) 0.6604(5) 0.19243(19) 0.0343(11) Uani 1 1 d . . . . .
H56A H 0.5447 0.6290 0.1613 0.051 Uiso 1 1 calc R U . . .
H56B H 0.5335 0.7517 0.2046 0.051 Uiso 1 1 calc R U . . .
H56C H 0.4817 0.6555 0.1717 0.051 Uiso 1 1 calc R U . . .
C30 C 0.66309(15) 0.5639(4) 0.9776(2) 0.0225(9) Uani 1 1 d . . . . .
C15 C 0.94483(16) 0.2418(4) 1.12110(19) 0.0295(10) Uani 1 1 d . . . . .
H15A H 0.9209 0.2123 1.1504 0.044 Uiso 1 1 calc R U . . .
H15B H 0.9387 0.3359 1.1122 0.044 Uiso 1 1 calc R U . . .
H15C H 0.9853 0.2260 1.1424 0.044 Uiso 1 1 calc R U . . .
C50 C 0.74544(17) 0.6014(4) 0.5098(2) 0.0257(9) Uani 1 1 d . . . . .
C48 C 0.64127(17) 0.6000(4) 0.45767(19) 0.0248(9) Uani 1 1 d . . . . .
C4 C 0.62832(16) 0.2323(4) 0.95523(19) 0.0242(9) Uani 1 1 d . . . . .
H4 H 0.5880 0.2298 0.9508 0.029 Uiso 1 1 calc R U . . .
C7 C 0.74774(16) 0.2572(4) 1.13870(18) 0.0214(8) Uani 1 1 d . . . . .
C27 C 0.66204(15) 0.5598(4) 0.84348(19) 0.0237(9) Uani 1 1 d . . . . .
C55 C 0.49112(17) 0.6269(4) 0.3101(2) 0.0335(10) Uani 1 1 d . . . . .
H55A H 0.4514 0.6147 0.2849 0.050 Uiso 1 1 calc R U . . .
H55B H 0.4989 0.7209 0.3176 0.050 Uiso 1 1 calc R U . . .
H55C H 0.4969 0.5817 0.3527 0.050 Uiso 1 1 calc R U . . .
C6 C 0.68902(16) 0.2602(4) 1.13781(19) 0.0239(9) Uani 1 1 d . . . . .
H6 H 0.6769 0.2691 1.1778 0.029 Uiso 1 1 calc R U . . .
C24 C 0.66794(16) 0.5687(4) 1.0464(2) 0.0281(10) Uani 1 1 d . . . . .
H24 H 0.6345 0.5717 1.0633 0.034 Uiso 1 1 calc R U . . .
C26 C 0.61022(16) 0.5655(4) 0.8631(2) 0.0286(10) Uani 1 1 d . . . . .
H26 H 0.5747 0.5687 0.8309 0.034 Uiso 1 1 calc R U . . .
C45 C 0.7311(2) 0.5944(4) 0.5717(2) 0.0317(10) Uani 1 1 d . . . . .
C5 C 0.64978(16) 0.2504(4) 1.0790(2) 0.0243(9) Uani 1 1 d . . . . .
C25 C 0.61114(15) 0.5666(4) 0.9282(2) 0.0269(10) Uani 1 1 d . . . . .
C47 C 0.63122(18) 0.5958(4) 0.52028(19) 0.0280(10) Uani 1 1 d . . . . .
C72 C 0.9911(2) 0.5767(5) 0.7138(2) 0.0419(12) Uani 1 1 d . . . . .
C46 C 0.6756(2) 0.5921(4) 0.5769(2) 0.0365(11) Uani 1 1 d . . . . .
H46 H 0.6673 0.5880 0.6193 0.044 Uiso 1 1 calc R U . . .
C71 C 0.9619(3) 0.6975(5) 0.6840(3) 0.0692(18) Uani 1 1 d . . . . .
H71A H 0.9587 0.6966 0.6362 0.104 Uiso 1 1 calc R U . . .
H71B H 0.9842 0.7744 0.7036 0.104 Uiso 1 1 calc R U . . .
H71C H 0.9234 0.7018 0.6924 0.104 Uiso 1 1 calc R U . . .
C73 C 1.0505(2) 0.5526(8) 0.7089(3) 0.090(2) Uani 1 1 d . . . . .
H73A H 1.0655 0.4740 0.7344 0.135 Uiso 1 1 calc R U . . .
H73B H 1.0745 0.6285 0.7265 0.135 Uiso 1 1 calc R U . . .
H73C H 1.0510 0.5394 0.6624 0.135 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















































































































Pt1B O28 1.999(2) . ?
Pt1B N21 2.089(3) . ?
Pt1B S33 2.2144(9) . ?
Pt1B Cl32 2.3001(9) . ?
Pt1A O8 1.996(2) . ?
Pt1A N1 2.105(3) . ?
Pt1A S13 2.2240(9) . ?
Pt1A Cl12 2.3060(9) . ?
Pt1C O48 1.995(3) . ?
Pt1C N41 2.088(3) . ?
Pt1C S53 2.2064(9) . ?
Pt1C Cl52 2.3015(11) . ?
S33 O34 1.463(3) . ?
S33 C35 1.765(4) . ?
S33 C36 1.766(4) . ?
S13 O14 1.470(3) . ?
S13 C16 1.765(4) . ?
S13 C15 1.773(4) . ?
S53 O54 1.469(3) . ?
S53 C56 1.778(4) . ?
S53 C55 1.780(4) . ?
Cl7 C7 1.733(4) . ?
Cl27 C27 1.738(4) . ?
Cl5 C5 1.740(4) . ?
Cl25 C25 1.740(4) . ?
Cl47 C47 1.736(4) . ?
Cl45 C45 1.739(4) . ?
O8 C8 1.327(4) . ?
O28 C28 1.320(4) . ?
N1 C2 1.346(4) . ?
N1 C9 1.388(4) . ?
N21 C22 1.348(5) . ?
N21 C29 1.392(4) . ?
O48 C48 1.317(4) . ?
N41 C42 1.343(5) . ?
N41 C49 1.392(5) . ?
C8 C7 1.371(5) . ?
C8 C9 1.420(5) . ?
C2 C3 1.419(5) . ?
C2 C11 1.486(5) . ?
C28 C27 1.382(5) . ?
C28 C29 1.416(5) . ?
C22 C23 1.408(5) . ?
C22 C31 1.501(5) . ?
C9 C10 1.424(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C49 C50 1.416(5) . ?
C49 C48 1.416(5) . ?
C10 C5 1.407(5) . ?
C10 C4 1.409(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 C30 1.412(5) . ?
O72 C72 1.205(5) . ?
C51 C42 1.483(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C3 C4 1.337(5) . ?
C3 H3 0.9500 . ?
C43 C44 1.341(6) . ?
C43 C42 1.414(5) . ?
C43 H43 0.9500 . ?
C23 C24 1.349(5) . ?
C23 H23 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C44 C50 1.410(6) . ?
C44 H44 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C30 C24 1.409(6) . ?
C30 C25 1.414(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C50 C45 1.412(6) . ?
C48 C47 1.381(5) . ?
C4 H4 0.9500 . ?
C7 C6 1.404(5) . ?
C27 C26 1.399(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C6 C5 1.358(5) . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
C26 C25 1.350(6) . ?
C26 H26 0.9500 . ?
C45 C46 1.361(6) . ?
C47 C46 1.388(6) . ?
C72 C73 1.474(7) . ?
C72 C71 1.476(7) . ?
C46 H46 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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






































































































































































































O28 Pt1B N21 81.75(11) . . ?
O28 Pt1B S33 88.27(7) . . ?
N21 Pt1B S33 168.68(8) . . ?
O28 Pt1B Cl32 174.66(8) . . ?
N21 Pt1B Cl32 103.49(8) . . ?
S33 Pt1B Cl32 86.41(3) . . ?
O8 Pt1A N1 81.77(10) . . ?
O8 Pt1A S13 86.85(7) . . ?
N1 Pt1A S13 165.05(8) . . ?
O8 Pt1A Cl12 175.40(7) . . ?
N1 Pt1A Cl12 102.83(8) . . ?
S13 Pt1A Cl12 88.61(3) . . ?
O48 Pt1C N41 82.03(11) . . ?
O48 Pt1C S53 88.89(8) . . ?
N41 Pt1C S53 170.75(9) . . ?
O48 Pt1C Cl52 173.47(8) . . ?
N41 Pt1C Cl52 102.67(9) . . ?
S53 Pt1C Cl52 86.24(4) . . ?
O34 S33 C35 109.32(19) . . ?
O34 S33 C36 108.61(18) . . ?
C35 S33 C36 99.9(2) . . ?
O34 S33 Pt1B 115.31(12) . . ?
C35 S33 Pt1B 108.88(14) . . ?
C36 S33 Pt1B 113.65(15) . . ?
O14 S13 C16 108.58(19) . . ?
O14 S13 C15 109.17(19) . . ?
C16 S13 C15 100.2(2) . . ?
O14 S13 Pt1A 113.28(11) . . ?
C16 S13 Pt1A 116.01(14) . . ?
C15 S13 Pt1A 108.70(13) . . ?
O54 S53 C56 108.80(19) . . ?
O54 S53 C55 107.9(2) . . ?
C56 S53 C55 101.4(2) . . ?
O54 S53 Pt1C 116.22(12) . . ?
C56 S53 Pt1C 111.83(15) . . ?
C55 S53 Pt1C 109.59(14) . . ?
C8 O8 Pt1A 113.1(2) . . ?
C28 O28 Pt1B 112.9(2) . . ?
C2 N1 C9 118.2(3) . . ?
C2 N1 Pt1A 132.9(2) . . ?
C9 N1 Pt1A 108.7(2) . . ?
C22 N21 C29 117.1(3) . . ?
C22 N21 Pt1B 133.0(2) . . ?
C29 N21 Pt1B 109.8(2) . . ?
C48 O48 Pt1C 112.3(2) . . ?
C42 N41 C49 118.8(3) . . ?
C42 N41 Pt1C 132.5(3) . . ?
C49 N41 Pt1C 108.7(2) . . ?
O8 C8 C7 122.5(3) . . ?
O8 C8 C9 119.2(3) . . ?
C7 C8 C9 118.3(3) . . ?
N1 C2 C3 119.8(3) . . ?
N1 C2 C11 121.1(3) . . ?
C3 C2 C11 119.1(3) . . ?
O28 C28 C27 122.2(3) . . ?
O28 C28 C29 120.1(3) . . ?
C27 C28 C29 117.7(3) . . ?
N21 C22 C23 121.1(3) . . ?
N21 C22 C31 120.2(3) . . ?
C23 C22 C31 118.7(3) . . ?
N1 C9 C8 116.4(3) . . ?
N1 C9 C10 123.1(3) . . ?
C8 C9 C10 120.5(3) . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N41 C49 C50 122.3(3) . . ?
N41 C49 C48 115.9(3) . . ?
C50 C49 C48 121.8(4) . . ?
C5 C10 C4 126.1(3) . . ?
C5 C10 C9 117.6(3) . . ?
C4 C10 C9 116.2(3) . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S33 C35 H35A 109.5 . . ?
S33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S13 C16 H16A 109.5 . . ?
S13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N21 C29 C30 123.7(3) . . ?
N21 C29 C28 115.3(3) . . ?
C30 C29 C28 121.0(3) . . ?
C42 C51 H51A 109.5 . . ?
C42 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C42 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C44 C43 C42 122.2(4) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
N41 C42 C43 119.9(4) . . ?
N41 C42 C51 121.1(3) . . ?
C43 C42 C51 119.0(4) . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
S33 C36 H36A 109.5 . . ?
S33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C44 C50 119.9(4) . . ?
C43 C44 H44 120.1 . . ?
C50 C44 H44 120.1 . . ?
S53 C56 H56A 109.5 . . ?
S53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C24 C30 C29 116.7(3) . . ?
C24 C30 C25 125.7(3) . . ?
C29 C30 C25 117.6(4) . . ?
S13 C15 H15A 109.5 . . ?
S13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C44 C50 C45 126.5(4) . . ?
C44 C50 C49 116.8(4) . . ?
C45 C50 C49 116.8(4) . . ?
O48 C48 C47 122.7(4) . . ?
O48 C48 C49 119.8(4) . . ?
C47 C48 C49 117.5(4) . . ?
C3 C4 C10 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C10 C4 H4 120.0 . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 Cl7 118.7(3) . . ?
C6 C7 Cl7 119.1(3) . . ?
C28 C27 C26 122.2(4) . . ?
C28 C27 Cl27 118.6(3) . . ?
C26 C27 Cl27 119.2(3) . . ?
S53 C55 H55A 109.5 . . ?
S53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C23 C24 C30 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C30 C24 H24 120.3 . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C46 C45 C50 122.0(4) . . ?
C46 C45 Cl45 119.4(3) . . ?
C50 C45 Cl45 118.6(4) . . ?
C6 C5 C10 122.2(3) . . ?
C6 C5 Cl5 119.0(3) . . ?
C10 C5 Cl5 118.7(3) . . ?
C26 C25 C30 122.0(4) . . ?
C26 C25 Cl25 119.2(3) . . ?
C30 C25 Cl25 118.8(3) . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 Cl47 118.7(3) . . ?
C46 C47 Cl47 119.2(3) . . ?
O72 C72 C73 119.8(5) . . ?
O72 C72 C71 121.6(5) . . ?
C73 C72 C71 118.6(5) . . ?
C45 C46 C47 119.9(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

_refine_diff_density_max         0.973

_refine_diff_density_min         -1.111

_refine_diff_density_rms         0.139











#===END




####################################################################### 
# 
# 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_moa372
_database_code_depnum_ccdc_archive 'CCDC 1483254'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C15 H16 Cl I2 N4 O P Pt'

_chemical_formula_sum            'C15 H16 Cl I2 N4 O P Pt'

_chemical_formula_weight         783.63



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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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                   5.8236(3)

_cell_length_b                   9.9683(6)

_cell_length_c                   17.4696(9)

_cell_angle_alpha                86.328(4)

_cell_angle_beta                 88.630(4)

_cell_angle_gamma                73.328(5)

_cell_volume                     969.49(9)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    3385

_cell_measurement_theta_min      3.2820

_cell_measurement_theta_max      30.1090

_exptl_crystal_description       needle

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    2.684

_exptl_crystal_F_000             716

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.150

_exptl_crystal_size_mid          0.050

_exptl_crystal_size_min          0.050

_exptl_absorpt_coefficient_mu    10.653

_shelx_estimated_absorpt_T_min   0.298

_shelx_estimated_absorpt_T_max   0.618

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.59254

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71069

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            7583

_diffrn_reflns_av_unetI/netI     0.0584

_diffrn_reflns_av_R_equivalents  0.0323

_diffrn_reflns_limit_h_min       -6

_diffrn_reflns_limit_h_max       7

_diffrn_reflns_limit_k_min       -12

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -22

_diffrn_reflns_limit_l_max       21

_diffrn_reflns_theta_min         3.506

_diffrn_reflns_theta_max         27.483

_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             4435

_reflns_number_gt                3795

_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_cell_refinement       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;

_computing_structure_solution    'SIR92 (Altomare et al., 1993)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

_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)+(0.0172P)²] 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         4435

_refine_ls_number_parameters     226

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0422

_refine_ls_R_factor_gt           0.0327

_refine_ls_wR_factor_ref         0.0652

_refine_ls_wR_factor_gt          0.0599

_refine_ls_goodness_of_fit_ref   1.011

_refine_ls_restrained_S_all      1.011

_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









































Pt01 Pt 0.70310(4) 0.01935(2) 0.20297(2) 0.01649(7) Uani 1 1 d . . . . .
I7 I 1.39507(7) -0.22370(4) 0.39721(2) 0.01942(10) Uani 1 1 d . . . . .
I5 I 1.83391(7) -0.47935(4) 0.10965(2) 0.02749(11) Uani 1 1 d . . . . .
P11 P 0.5042(3) 0.15951(15) 0.28937(8) 0.0151(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4086(3) 0.12910(18) 0.11599(8) 0.0296(4) Uani 1 1 d . . . . .
C9 C 1.1413(10) -0.1820(6) 0.1621(3) 0.0168(12) Uani 1 1 d . . . . .
C10 C 1.3328(11) -0.2678(6) 0.1205(3) 0.0169(12) Uani 1 1 d . . . . .
N1 N 0.9310(8) -0.1090(5) 0.1269(3) 0.0175(10) Uani 1 1 d . . . . .
N17 N 0.4605(9) 0.2326(5) 0.4385(3) 0.0181(10) Uani 1 1 d . . . . .
O8 O 0.9637(7) -0.0819(4) 0.2767(2) 0.0176(9) Uani 1 1 d . . . . .
C16 C 0.4749(11) 0.3735(6) 0.4129(3) 0.0196(13) Uani 1 1 d . . . . .
H16A H 0.3959 0.4399 0.4518 0.024 Uiso 1 1 calc R U . . .
H16B H 0.6457 0.3718 0.4101 0.024 Uiso 1 1 calc R U . . .
C13 C 0.1840(10) 0.1809(6) 0.3052(3) 0.0198(13) Uani 1 1 d . . . . .
H13A H 0.0964 0.2150 0.2566 0.024 Uiso 1 1 calc R U . . .
H13B H 0.1595 0.0889 0.3214 0.024 Uiso 1 1 calc R U . . .
N19 N 0.0870(9) 0.2812(5) 0.3645(3) 0.0215(11) Uani 1 1 d . . . . .
N15 N 0.3648(9) 0.4256(5) 0.3387(3) 0.0196(11) Uani 1 1 d . . . . .
C20 C 0.1170(11) 0.4200(6) 0.3418(3) 0.0244(14) Uani 1 1 d . . . . .
H20A H 0.0445 0.4506 0.2906 0.029 Uiso 1 1 calc R U . . .
H20B H 0.0271 0.4878 0.3786 0.029 Uiso 1 1 calc R U . . .
C8 C 1.1515(10) -0.1642(6) 0.2420(3) 0.0150(12) Uani 1 1 d . . . . .
C5 C 1.5405(10) -0.3392(6) 0.1626(3) 0.0175(12) Uani 1 1 d . . . . .
C3 C 1.0858(11) -0.1962(7) 0.0084(3) 0.0241(14) Uani 1 1 d . . . . .
H3 H 1.0627 -0.1986 -0.0451 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2086(11) 0.2335(6) 0.4376(3) 0.0213(13) Uani 1 1 d . . . . .
H18A H 0.1997 0.1373 0.4515 0.026 Uiso 1 1 calc R U . . .
H18B H 0.1210 0.2948 0.4776 0.026 Uiso 1 1 calc R U . . .
C7 C 1.3597(10) -0.2379(6) 0.2789(3) 0.0168(12) Uani 1 1 d . . . . .
C2 C 0.9020(11) -0.1168(6) 0.0524(3) 0.0213(13) Uani 1 1 d . . . . .
H2 H 0.7537 -0.0673 0.0290 0.026 Uiso 1 1 calc R U . . .
C4 C 1.3003(11) -0.2714(6) 0.0404(3) 0.0235(14) Uani 1 1 d . . . . .
H4 H 1.4253 -0.3251 0.0095 0.028 Uiso 1 1 calc R U . . .
C6 C 1.5544(11) -0.3237(6) 0.2394(3) 0.0203(13) Uani 1 1 d . . . . .
H6 H 1.6972 -0.3715 0.2664 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4969(11) 0.3444(6) 0.2757(3) 0.0223(13) Uani 1 1 d . . . . .
H14A H 0.6629 0.3519 0.2737 0.027 Uiso 1 1 calc R U . . .
H14B H 0.4189 0.3841 0.2263 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6088(10) 0.1260(6) 0.3888(3) 0.0173(12) Uani 1 1 d . . . . .
H12A H 0.6014 0.0317 0.4081 0.021 Uiso 1 1 calc R U . . .
H12B H 0.7779 0.1273 0.3907 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix.  The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry.  An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag






























Pt01 O8 2.007(4) . ?
Pt01 N1 2.079(5) . ?
Pt01 P11 2.1976(15) . ?
Pt01 Cl1 2.2984(14) . ?
I7 C7 2.099(5) . ?
I5 C5 2.109(6) . ?
P11 C13 1.832(6) . ?
P11 C14 1.832(6) . ?
P11 C12 1.833(5) . ?
C9 N1 1.370(7) . ?
C9 C10 1.413(8) . ?
C9 C8 1.423(7) . ?
C10 C5 1.411(8) . ?
C10 C4 1.422(7) . ?
N1 C2 1.326(7) . ?
N17 C18 1.465(7) . ?
N17 C16 1.471(7) . ?
N17 C12 1.478(7) . ?
O8 C8 1.324(6) . ?
C16 N15 1.457(7) . ?
C13 N19 1.474(7) . ?
N19 C18 1.459(7) . ?
N19 C20 1.472(8) . ?
N15 C20 1.460(7) . ?
N15 C14 1.474(7) . ?
C8 C7 1.375(8) . ?
C5 C6 1.368(8) . ?
C3 C4 1.370(9) . ?
C3 C2 1.384(8) . ?
C7 C6 1.406(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


















































O8 Pt01 N1 81.40(16) . . ?
O8 Pt01 P11 93.14(11) . . ?
N1 Pt01 P11 172.58(13) . . ?
O8 Pt01 Cl1 178.12(11) . . ?
N1 Pt01 Cl1 96.89(13) . . ?
P11 Pt01 Cl1 88.63(5) . . ?
C13 P11 C14 99.3(3) . . ?
C13 P11 C12 99.7(3) . . ?
C14 P11 C12 99.0(3) . . ?
C13 P11 Pt01 120.25(18) . . ?
C14 P11 Pt01 116.5(2) . . ?
C12 P11 Pt01 118.17(19) . . ?
N1 C9 C10 121.2(5) . . ?
N1 C9 C8 115.4(5) . . ?
C10 C9 C8 123.4(5) . . ?
C5 C10 C9 116.6(5) . . ?
C5 C10 C4 126.3(6) . . ?
C9 C10 C4 117.2(5) . . ?
C2 N1 C9 120.7(5) . . ?
C2 N1 Pt01 128.4(4) . . ?
C9 N1 Pt01 110.6(3) . . ?
C18 N17 C16 108.4(4) . . ?
C18 N17 C12 111.2(4) . . ?
C16 N17 C12 110.7(5) . . ?
C8 O8 Pt01 112.5(3) . . ?
N15 C16 N17 114.3(4) . . ?
N19 C13 P11 111.0(4) . . ?
C18 N19 C20 107.8(4) . . ?
C18 N19 C13 111.2(5) . . ?
C20 N19 C13 111.0(5) . . ?
C16 N15 C20 108.4(4) . . ?
C16 N15 C14 111.9(5) . . ?
C20 N15 C14 110.8(4) . . ?
N15 C20 N19 114.9(4) . . ?
O8 C8 C7 123.9(5) . . ?
O8 C8 C9 119.6(5) . . ?
C7 C8 C9 116.5(5) . . ?
C6 C5 C10 121.1(5) . . ?
C6 C5 I5 117.9(4) . . ?
C10 C5 I5 120.9(4) . . ?
C4 C3 C2 121.4(5) . . ?
N19 C18 N17 115.1(5) . . ?
C8 C7 C6 121.7(5) . . ?
C8 C7 I7 120.3(4) . . ?
C6 C7 I7 118.0(4) . . ?
N1 C2 C3 120.6(5) . . ?
C3 C4 C10 118.9(6) . . ?
C5 C6 C7 120.7(5) . . ?
N15 C14 P11 111.0(4) . . ?
N17 C12 P11 111.0(4) . . ?

_refine_diff_density_max         2.258

_refine_diff_density_min         -1.579

_refine_diff_density_rms         0.230








