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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rehma93
_database_code_depnum_ccdc_archive 'CCDC 1870141'
loop_
_audit_author_name
_audit_author_address
'Francine Belanger Gariepy'
;Departement de Chimie, Universite de Montreal, Montreal
Canada
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_vrf_PLAT973_rehma93             
;
PROBELM:Check Calcd Positive Residual Density on   Pt1       2.10 eA-3  
RESPONSE: The unusual value might indicate unaccounted twinning. 
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 Cl4 N2 O P Pt S2'
_chemical_formula_sum            'C30 H27 Cl4 N2 O P Pt S2'
_chemical_formula_weight         863.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.2460 5.8220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.8684(8)
_cell_length_b                   9.9816(4)
_cell_length_c                   17.7360(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.1837(15)
_cell_angle_gamma                90
_cell_volume                     3233.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    100
_cell_measurement_theta_max      55.019
_cell_measurement_theta_min      4.213
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.266
_exptl_absorpt_coefficient_mu    8.996
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1459 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.5258.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.994
_diffrn_reflns_theta_min         4.212
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5727
_reflns_number_total             6151
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+3.7824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.66715(2) 0.22180(2) 0.66244(2) 0.02703(8) Uani 1 1 d . . . . .
Cl1 Cl 0.66081(5) 0.28473(9) 0.78611(6) 0.0364(2) Uani 1 1 d . . . . .
Cl2 Cl 0.91911(6) -0.10191(11) 0.49762(6) 0.0468(2) Uani 1 1 d . . . . .
Cl3 Cl 0.95183(5) 0.76688(9) 0.83248(6) 0.03425(19) Uani 1 1 d . . . . .
Cl4 Cl 0.90523(6) -0.05676(11) 1.07102(6) 0.0475(2) Uani 1 1 d . . . . .
S1 S 0.65287(4) 0.15526(9) 0.53347(5) 0.02921(18) Uani 1 1 d . . . . .
S2 S 0.53967(5) 0.23064(9) 0.58500(6) 0.0309(2) Uani 1 1 d . . . . .
P1 P 0.78938(5) 0.21213(8) 0.72001(6) 0.02502(19) Uani 1 1 d . . . . .
O1 O 0.32846(16) 0.1433(3) -0.02986(16) 0.0416(6) Uani 1 1 d . . . . .
N1 N 0.51035(16) 0.1433(3) 0.43064(18) 0.0301(6) Uani 1 1 d . . . . .
N2 N 0.41246(15) 0.1834(3) 0.26595(18) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.55913(19) 0.1732(4) 0.5037(2) 0.0296(7) Uani 1 1 d . . . . .
C2 C 0.52936(19) 0.0929(4) 0.3635(2) 0.0325(8) Uani 1 1 d . . . . .
H2A H 0.5136 -0.0016 0.3517 0.039 Uiso 1 1 calc R . . . .
H2B H 0.5831 0.0966 0.3801 0.039 Uiso 1 1 calc R . . . .
C3 C 0.49200(19) 0.1771(4) 0.2872(2) 0.0313(7) Uani 1 1 d . . . . .
H3A H 0.5126 0.2688 0.2969 0.038 Uiso 1 1 calc R . . . .
H3B H 0.5012 0.1377 0.2410 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3982(2) 0.2437(4) 0.3325(2) 0.0322(8) Uani 1 1 d . . . . .
H4A H 0.3447 0.2519 0.3169 0.039 Uiso 1 1 calc R . . . .
H4B H 0.4199 0.3345 0.3439 0.039 Uiso 1 1 calc R . . . .
C5 C 0.43112(19) 0.1577(4) 0.4084(2) 0.0334(8) Uani 1 1 d . . . . .
H5A H 0.4223 0.1996 0.4543 0.040 Uiso 1 1 calc R . . . .
H5B H 0.4076 0.0683 0.3979 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3729(2) 0.2363(4) 0.1860(2) 0.0301(7) Uani 1 1 d . . . . .
C7 C 0.37075(19) 0.1606(4) 0.1189(2) 0.0311(7) Uani 1 1 d . . . . .
H7 H 0.3948 0.0764 0.1273 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3334(2) 0.2088(4) 0.0400(2) 0.0322(8) Uani 1 1 d . . . . .
C9 C 0.2971(2) 0.3317(4) 0.0271(2) 0.0350(8) Uani 1 1 d . . . . .
H9 H 0.2716 0.3647 -0.0269 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2989(2) 0.4048(4) 0.0940(2) 0.0350(8) Uani 1 1 d . . . . .
H10 H 0.2738 0.4881 0.0856 0.042 Uiso 1 1 calc R . . . .
C11 C 0.3366(2) 0.3583(4) 0.1731(2) 0.0336(8) Uani 1 1 d . . . . .
H11 H 0.3377 0.4100 0.2185 0.040 Uiso 1 1 calc R . . . .
C12 C 0.3606(3) 0.0144(5) -0.0203(3) 0.0643(14) Uani 1 1 d . . . . .
H12A H 0.3515 -0.0236 -0.0744 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.3391 -0.0440 0.0087 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.4135 0.0216 0.0114 0.096 Uiso 1 1 calc GR . . . .
C13 C 0.82932(18) 0.1241(4) 0.6578(2) 0.0269(7) Uani 1 1 d . . . . .
C14 C 0.85198(19) -0.0081(4) 0.6753(2) 0.0312(7) Uani 1 1 d . . . . .
H14 H 0.8492 -0.0506 0.7219 0.037 Uiso 1 1 calc R . . . .
C15 C 0.8788(2) -0.0789(4) 0.6254(2) 0.0345(8) Uani 1 1 d . . . . .
H15 H 0.8938 -0.1695 0.6373 0.041 Uiso 1 1 calc R . . . .
C16 C 0.8831(2) -0.0155(4) 0.5584(2) 0.0328(8) Uani 1 1 d . . . . .
C17 C 0.8593(2) 0.1149(4) 0.5384(2) 0.0356(8) Uani 1 1 d . . . . .
H17 H 0.8616 0.1563 0.4913 0.043 Uiso 1 1 calc R . . . .
C18 C 0.8318(2) 0.1851(4) 0.5882(2) 0.0340(8) Uani 1 1 d . . . . .
H18 H 0.8149 0.2744 0.5747 0.041 Uiso 1 1 calc R . . . .
C19 C 0.83424(18) 0.3751(4) 0.7412(2) 0.0278(7) Uani 1 1 d . . . . .
C20 C 0.90540(19) 0.3944(4) 0.7458(2) 0.0299(7) Uani 1 1 d . . . . .
H20 H 0.9298 0.3237 0.7309 0.036 Uiso 1 1 calc R . . . .
C21 C 0.94078(19) 0.5163(4) 0.7719(2) 0.0303(7) Uani 1 1 d . . . . .
H21 H 0.9892 0.5293 0.7750 0.036 Uiso 1 1 calc R . . . .
C22 C 0.90490(19) 0.6180(4) 0.7933(2) 0.0288(7) Uani 1 1 d . . . . .
C23 C 0.8333(2) 0.6035(4) 0.7870(2) 0.0336(8) Uani 1 1 d . . . . .
H23 H 0.8086 0.6757 0.8000 0.040 Uiso 1 1 calc R . . . .
C24 C 0.79883(19) 0.4814(4) 0.7611(2) 0.0321(8) Uani 1 1 d . . . . .
H24 H 0.7500 0.4699 0.7569 0.038 Uiso 1 1 calc R . . . .
C25 C 0.82623(18) 0.1270(4) 0.8191(2) 0.0275(7) Uani 1 1 d . . . . .
C26 C 0.7838(2) 0.0305(4) 0.8369(2) 0.0326(8) Uani 1 1 d . . . . .
H26 H 0.7372 0.0066 0.7965 0.039 Uiso 1 1 calc R . . . .
C27 C 0.8092(2) -0.0308(4) 0.9134(2) 0.0366(8) Uani 1 1 d . . . . .
H27 H 0.7810 -0.0982 0.9252 0.044 Uiso 1 1 calc R . . . .
C28 C 0.8762(2) 0.0076(4) 0.9721(2) 0.0342(8) Uani 1 1 d . . . . .
C29 C 0.9201(2) 0.0999(4) 0.9551(2) 0.0346(8) Uani 1 1 d . . . . .
H29 H 0.9669 0.1223 0.9954 0.042 Uiso 1 1 calc R . . . .
C30 C 0.8948(2) 0.1593(4) 0.8786(2) 0.0314(8) Uani 1 1 d . . . . .
H30 H 0.9246 0.2230 0.8663 0.038 Uiso 1 1 calc R . . . .


_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 Cl1 2.3322(9) . ?
Pt1 S1 2.2897(8) . ?
Pt1 S2 2.3602(9) . ?
Pt1 P1 2.2356(9) . ?
Cl2 C16 1.739(3) . ?
Cl3 C22 1.747(4) . ?
Cl4 C28 1.740(4) . ?
S1 C1 1.734(4) . ?
S2 C1 1.730(4) . ?
P1 C13 1.819(3) . ?
P1 C19 1.822(4) . ?
P1 C25 1.826(4) . ?
O1 C8 1.370(5) . ?
O1 C12 1.417(6) . ?
N1 C1 1.311(5) . ?
N1 C2 1.472(4) . ?
N1 C5 1.472(4) . ?
N2 C3 1.474(4) . ?
N2 C4 1.449(5) . ?
N2 C6 1.425(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.511(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.396(5) . ?
C6 C11 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(5) . ?
C8 C9 1.395(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.389(5) . ?
C13 C18 1.395(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(5) . ?
C19 C24 1.394(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(5) . ?
C22 C23 1.390(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(5) . ?
C25 C30 1.394(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(6) . ?
C28 C29 1.381(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 S2 95.41(3) . . ?
S1 Pt1 Cl1 170.52(3) . . ?
S1 Pt1 S2 75.35(3) . . ?
P1 Pt1 Cl1 91.90(3) . . ?
P1 Pt1 S1 97.40(3) . . ?
P1 Pt1 S2 172.48(3) . . ?
C1 S1 Pt1 88.26(12) . . ?
C1 S2 Pt1 86.09(12) . . ?
C13 P1 Pt1 113.50(11) . . ?
C13 P1 C19 105.19(15) . . ?
C13 P1 C25 104.68(16) . . ?
C19 P1 Pt1 114.26(12) . . ?
C19 P1 C25 103.82(16) . . ?
C25 P1 Pt1 114.30(11) . . ?
C8 O1 C12 117.2(3) . . ?
C1 N1 C2 123.5(3) . . ?
C1 N1 C5 122.6(3) . . ?
C5 N1 C2 113.9(3) . . ?
C4 N2 C3 110.0(3) . . ?
C6 N2 C3 112.7(3) . . ?
C6 N2 C4 116.7(3) . . ?
S2 C1 S1 110.3(2) . . ?
N1 C1 S1 124.4(3) . . ?
N1 C1 S2 125.3(3) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 109.9(3) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
N2 C3 C2 110.6(3) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
N2 C4 C5 109.6(3) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
N1 C5 C4 109.6(3) . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 N2 117.9(3) . . ?
C11 C6 N2 122.5(3) . . ?
C11 C6 C7 119.6(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
O1 C8 C7 124.5(3) . . ?
O1 C8 C9 115.0(3) . . ?
C7 C8 C9 120.5(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 120.2(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 P1 120.1(3) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 Cl2 119.2(3) . . ?
C15 C16 C17 121.5(3) . . ?
C17 C16 Cl2 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 120.0(4) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 P1 122.4(3) . . ?
C24 C19 P1 118.5(3) . . ?
C24 C19 C20 118.7(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 Cl3 118.9(3) . . ?
C21 C22 C23 121.8(3) . . ?
C23 C22 Cl3 119.3(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 P1 119.3(3) . . ?
C30 C25 P1 121.5(3) . . ?
C30 C25 C26 119.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 Cl4 119.7(3) . . ?
C29 C28 Cl4 118.7(3) . . ?
C29 C28 C27 121.6(3) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 S2 1.70(17) . . . . ?
Pt1 S1 C1 N1 -176.4(3) . . . . ?
Pt1 S2 C1 S1 -1.66(16) . . . . ?
Pt1 S2 C1 N1 176.4(3) . . . . ?
Pt1 P1 C13 C14 -100.2(3) . . . . ?
Pt1 P1 C13 C18 74.5(3) . . . . ?
Pt1 P1 C19 C20 -154.2(3) . . . . ?
Pt1 P1 C19 C24 31.9(3) . . . . ?
Pt1 P1 C25 C26 26.2(3) . . . . ?
Pt1 P1 C25 C30 -151.6(3) . . . . ?
Cl2 C16 C17 C18 -178.7(3) . . . . ?
Cl3 C22 C23 C24 -175.6(3) . . . . ?
Cl4 C28 C29 C30 -175.0(3) . . . . ?
P1 C13 C14 C15 176.3(3) . . . . ?
P1 C13 C18 C17 -176.9(3) . . . . ?
P1 C19 C20 C21 -172.1(3) . . . . ?
P1 C19 C24 C23 172.5(3) . . . . ?
P1 C25 C26 C27 -176.8(3) . . . . ?
P1 C25 C30 C29 176.0(3) . . . . ?
O1 C8 C9 C10 179.8(3) . . . . ?
N1 C2 C3 N2 -54.0(4) . . . . ?
N2 C4 C5 N1 58.3(4) . . . . ?
N2 C6 C7 C8 -179.5(3) . . . . ?
N2 C6 C11 C10 -179.9(3) . . . . ?
C1 N1 C2 C3 -127.8(4) . . . . ?
C1 N1 C5 C4 125.7(4) . . . . ?
C2 N1 C1 S1 -1.3(5) . . . . ?
C2 N1 C1 S2 -179.1(3) . . . . ?
C2 N1 C5 C4 -54.2(4) . . . . ?
C3 N2 C4 C5 -62.3(4) . . . . ?
C3 N2 C6 C7 67.3(4) . . . . ?
C3 N2 C6 C11 -113.2(4) . . . . ?
C4 N2 C3 C2 60.5(4) . . . . ?
C4 N2 C6 C7 -164.0(3) . . . . ?
C4 N2 C6 C11 15.5(5) . . . . ?
C5 N1 C1 S1 178.8(3) . . . . ?
C5 N1 C1 S2 1.0(5) . . . . ?
C5 N1 C2 C3 52.1(4) . . . . ?
C6 N2 C3 C2 -167.4(3) . . . . ?
C6 N2 C4 C5 167.7(3) . . . . ?
C6 C7 C8 O1 179.4(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C7 C6 C11 C10 -0.3(5) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C6 -0.5(6) . . . . ?
C11 C6 C7 C8 1.0(5) . . . . ?
C12 O1 C8 C7 3.6(6) . . . . ?
C12 O1 C8 C9 -176.3(4) . . . . ?
C13 P1 C19 C20 -29.0(3) . . . . ?
C13 P1 C19 C24 157.1(3) . . . . ?
C13 P1 C25 C26 -98.6(3) . . . . ?
C13 P1 C25 C30 83.6(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C13 C18 C17 -2.2(5) . . . . ?
C14 C15 C16 Cl2 178.1(3) . . . . ?
C14 C15 C16 C17 -2.1(6) . . . . ?
C15 C16 C17 C18 1.6(6) . . . . ?
C16 C17 C18 C13 0.6(6) . . . . ?
C18 C13 C14 C15 1.6(5) . . . . ?
C19 P1 C13 C14 134.2(3) . . . . ?
C19 P1 C13 C18 -51.1(3) . . . . ?
C19 P1 C25 C26 151.3(3) . . . . ?
C19 P1 C25 C30 -26.5(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C19 C24 C23 -1.6(5) . . . . ?
C20 C21 C22 Cl3 175.8(3) . . . . ?
C20 C21 C22 C23 -2.1(5) . . . . ?
C21 C22 C23 C24 2.3(5) . . . . ?
C22 C23 C24 C19 -0.4(6) . . . . ?
C24 C19 C20 C21 1.8(5) . . . . ?
C25 P1 C13 C14 25.1(3) . . . . ?
C25 P1 C13 C18 -160.2(3) . . . . ?
C25 P1 C19 C20 80.7(3) . . . . ?
C25 P1 C19 C24 -93.2(3) . . . . ?
C25 C26 C27 C28 1.7(5) . . . . ?
C26 C25 C30 C29 -1.8(5) . . . . ?
C26 C27 C28 Cl4 174.2(3) . . . . ?
C26 C27 C28 C29 -3.6(6) . . . . ?
C27 C28 C29 C30 2.8(6) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C30 C25 C26 C27 1.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xstr0592
_database_code_depnum_ccdc_archive 'CCDC 1916253'
loop_
_audit_author_name
_audit_author_address
'Derek A. Tocher'
;Department of Chemistry University College of London
United Kingdom
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 Cl4 N4 P Pt S2'
_chemical_formula_sum            'C27 H23 Cl4 N4 P Pt S2'
_chemical_formula_weight         835.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 Cl4 S2 P1 N4 C27 H23'
_chemical_oxdiff_usercomment     'MI2 from GH'
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.74447(17)
_cell_length_b                   18.5199(2)
_cell_length_c                   14.4446(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.7957(16)
_cell_angle_gamma                90
_cell_volume                     2956.14(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25177
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      28.3320
_cell_measurement_theta_min      3.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78096
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44915
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.870
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -14.00   84.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258   77.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   82.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258   38.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   60.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258 -117.0000   16.3143 65

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   85.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258 -155.0000  -12.6872 67

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   78.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258   57.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   49.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258  -99.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega  -60.00   36.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258  -57.0000   90.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0598752000
_diffrn_orient_matrix_UB_12      0.0030441000
_diffrn_orient_matrix_UB_13      0.0008063000
_diffrn_orient_matrix_UB_21      0.0199825000
_diffrn_orient_matrix_UB_22      -0.0121728000
_diffrn_orient_matrix_UB_23      0.0494835000
_diffrn_orient_matrix_UB_31      0.0117494000
_diffrn_orient_matrix_UB_32      0.0361741000
_diffrn_orient_matrix_UB_33      0.0165718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5448
_reflns_number_total             5781
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+1.3188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0410
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.41910(2) 0.44642(2) 0.25194(2) 0.01750(4) Uani 1 1 d . . . . .
Cl1 Cl 0.30019(5) 0.51807(3) 0.12306(4) 0.02480(13) Uani 1 1 d . . . . .
Cl2 Cl -0.21789(6) 0.29312(4) 0.04257(6) 0.04520(18) Uani 1 1 d . . . . .
Cl3 Cl 0.50927(7) 0.29098(4) -0.20024(5) 0.03819(16) Uani 1 1 d . . . . .
Cl4 Cl 0.57671(8) 0.06311(3) 0.41675(5) 0.04012(18) Uani 1 1 d . . . . .
S1 S 0.51579(6) 0.54605(3) 0.34973(5) 0.02283(13) Uani 1 1 d . . . . .
S2 S 0.55037(6) 0.39646(3) 0.39306(4) 0.02317(13) Uani 1 1 d . . . . .
P1 P 0.34815(5) 0.34273(3) 0.17184(4) 0.01736(12) Uani 1 1 d . . . . .
N1 N 0.68134(18) 0.49788(10) 0.51849(15) 0.0235(4) Uani 1 1 d . . . . .
N2 N 0.93067(18) 0.51541(10) 0.61070(16) 0.0271(5) Uani 1 1 d . . . . .
N3 N 1.09555(19) 0.59115(12) 0.67206(17) 0.0310(5) Uani 1 1 d . . . . .
N4 N 1.1172(2) 0.46336(12) 0.69217(17) 0.0334(5) Uani 1 1 d . . . . .
C1 C 0.5960(2) 0.48312(12) 0.43441(17) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.7299(2) 0.57040(12) 0.54807(19) 0.0244(5) Uani 1 1 d . . . . .
H2A H 0.7256 0.5817 0.6124 0.029 Uiso 1 1 calc R . . . .
H2B H 0.6817 0.6056 0.5015 0.029 Uiso 1 1 calc R . . . .
C3 C 0.8594(2) 0.57436(13) 0.55162(19) 0.0268(6) Uani 1 1 d . . . . .
H3A H 0.8620 0.5716 0.4853 0.032 Uiso 1 1 calc R . . . .
H3B H 0.8941 0.6202 0.5797 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7517(2) 0.44187(12) 0.58526(19) 0.0262(6) Uani 1 1 d . . . . .
H4A H 0.7159 0.3949 0.5641 0.031 Uiso 1 1 calc R . . . .
H4B H 0.7513 0.4506 0.6513 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8803(2) 0.44312(12) 0.5848(2) 0.0269(6) Uani 1 1 d . . . . .
H5A H 0.9290 0.4083 0.6318 0.032 Uiso 1 1 calc R . . . .
H5B H 0.8814 0.4301 0.5201 0.032 Uiso 1 1 calc R . . . .
C6 C 1.0520(2) 0.52367(13) 0.66000(18) 0.0241(5) Uani 1 1 d . . . . .
C7 C 1.2101(3) 0.59814(17) 0.7300(2) 0.0407(7) Uani 1 1 d . . . . .
H7 H 1.2430 0.6443 0.7421 0.049 Uiso 1 1 calc R . . . .
C8 C 1.2821(3) 0.54055(18) 0.7728(2) 0.0457(8) Uani 1 1 d . . . . .
H8 H 1.3609 0.5467 0.8156 0.055 Uiso 1 1 calc R . . . .
C9 C 1.2315(3) 0.47344(18) 0.7489(2) 0.0430(7) Uani 1 1 d . . . . .
H9 H 1.2794 0.4331 0.7735 0.052 Uiso 1 1 calc R . . . .
C10 C 0.1849(2) 0.32990(12) 0.13204(17) 0.0201(5) Uani 1 1 d . . . . .
C11 C 0.1117(2) 0.37983(13) 0.15685(18) 0.0240(5) Uani 1 1 d . . . . .
H11 H 0.1463 0.4207 0.1928 0.029 Uiso 1 1 calc R . . . .
C12 C -0.0122(2) 0.36936(14) 0.1286(2) 0.0293(6) Uani 1 1 d . . . . .
H12 H -0.0611 0.4035 0.1440 0.035 Uiso 1 1 calc R . . . .
C13 C -0.0625(2) 0.30754(14) 0.07725(18) 0.0271(6) Uani 1 1 d . . . . .
C14 C 0.0082(2) 0.25733(14) 0.05125(19) 0.0286(6) Uani 1 1 d . . . . .
H14 H -0.0267 0.2162 0.0162 0.034 Uiso 1 1 calc R . . . .
C15 C 0.1310(2) 0.26892(13) 0.07777(18) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.1786 0.2357 0.0593 0.031 Uiso 1 1 calc R . . . .
C16 C 0.3925(2) 0.32849(12) 0.06317(17) 0.0189(5) Uani 1 1 d . . . . .
C17 C 0.3973(2) 0.25916(13) 0.02689(19) 0.0263(6) Uani 1 1 d . . . . .
H17 H 0.3765 0.2199 0.0579 0.032 Uiso 1 1 calc R . . . .
C18 C 0.4322(2) 0.24754(13) -0.05393(18) 0.0265(6) Uani 1 1 d . . . . .
H18 H 0.4333 0.2011 -0.0781 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4653(2) 0.30579(13) -0.09823(17) 0.0229(5) Uani 1 1 d . . . . .
C20 C 0.4644(2) 0.37515(13) -0.06344(18) 0.0241(5) Uani 1 1 d . . . . .
H20 H 0.4887 0.4139 -0.0933 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4268(2) 0.38611(12) 0.01671(17) 0.0198(5) Uani 1 1 d . . . . .
H21 H 0.4244 0.4328 0.0398 0.024 Uiso 1 1 calc R . . . .
C22 C 0.4099(2) 0.26212(12) 0.24401(16) 0.0195(5) Uani 1 1 d . . . . .
C23 C 0.3408(2) 0.21580(13) 0.27971(18) 0.0247(5) Uani 1 1 d . . . . .
H23 H 0.2597 0.2262 0.2680 0.030 Uiso 1 1 calc R . . . .
C24 C 0.3918(2) 0.15450(13) 0.33234(18) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.3451 0.1235 0.3553 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5123(2) 0.13985(12) 0.35033(17) 0.0259(6) Uani 1 1 d . . . . .
C26 C 0.5840(2) 0.18589(13) 0.31870(19) 0.0279(6) Uani 1 1 d . . . . .
H26 H 0.6658 0.1762 0.3329 0.033 Uiso 1 1 calc R . . . .
C27 C 0.5320(2) 0.24647(13) 0.26562(19) 0.0259(5) Uani 1 1 d . . . . .
H27 H 0.5798 0.2776 0.2438 0.031 Uiso 1 1 calc R . . . .


_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 Cl1 2.3272(6) . ?
Pt1 S1 2.3672(6) . ?
Pt1 S2 2.2934(6) . ?
Pt1 P1 2.2512(6) . ?
Cl2 C13 1.741(2) . ?
Cl3 C19 1.740(2) . ?
Cl4 C25 1.738(2) . ?
S1 C1 1.721(2) . ?
S2 C1 1.733(2) . ?
P1 C10 1.821(2) . ?
P1 C16 1.832(2) . ?
P1 C22 1.824(2) . ?
N1 C1 1.315(3) . ?
N1 C2 1.465(3) . ?
N1 C4 1.466(3) . ?
N2 C3 1.462(3) . ?
N2 C5 1.460(3) . ?
N2 C6 1.369(3) . ?
N3 C6 1.339(3) . ?
N3 C7 1.328(4) . ?
N4 C6 1.345(3) . ?
N4 C9 1.328(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.506(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.513(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(3) . ?
C10 C15 1.398(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(4) . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(3) . ?
C16 C21 1.391(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(3) . ?
C22 C27 1.392(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(4) . ?
C25 C26 1.380(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(3) . ?
C27 H27 0.9300 . ?

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
Cl1 Pt1 S1 93.99(2) . . ?
S2 Pt1 Cl1 169.02(2) . . ?
S2 Pt1 S1 75.04(2) . . ?
P1 Pt1 Cl1 93.32(2) . . ?
P1 Pt1 S1 172.28(2) . . ?
P1 Pt1 S2 97.65(2) . . ?
C1 S1 Pt1 86.14(8) . . ?
C1 S2 Pt1 88.22(8) . . ?
C10 P1 Pt1 116.13(8) . . ?
C10 P1 C16 106.55(11) . . ?
C10 P1 C22 104.23(10) . . ?
C16 P1 Pt1 113.58(7) . . ?
C22 P1 Pt1 113.45(8) . . ?
C22 P1 C16 101.45(10) . . ?
C1 N1 C2 124.0(2) . . ?
C1 N1 C4 122.9(2) . . ?
C2 N1 C4 112.32(19) . . ?
C5 N2 C3 115.7(2) . . ?
C6 N2 C3 120.6(2) . . ?
C6 N2 C5 119.7(2) . . ?
C7 N3 C6 115.7(2) . . ?
C9 N4 C6 115.8(2) . . ?
S1 C1 S2 110.58(13) . . ?
N1 C1 S1 125.31(18) . . ?
N1 C1 S2 124.11(18) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.1(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
N2 C3 C2 110.8(2) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
N1 C4 C5 109.1(2) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
N2 C5 C4 109.3(2) . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
N3 C6 N2 117.2(2) . . ?
N3 C6 N4 125.6(2) . . ?
N4 C6 N2 117.2(2) . . ?
N3 C7 H7 118.4 . . ?
N3 C7 C8 123.1(3) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 121.8 . . ?
C9 C8 C7 116.3(3) . . ?
C9 C8 H8 121.8 . . ?
N4 C9 C8 123.0(3) . . ?
N4 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C11 C10 P1 120.59(18) . . ?
C11 C10 C15 118.6(2) . . ?
C15 C10 P1 120.76(18) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 Cl2 119.8(2) . . ?
C14 C13 Cl2 119.1(2) . . ?
C14 C13 C12 121.1(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 P1 120.91(17) . . ?
C21 C16 P1 121.04(17) . . ?
C21 C16 C17 118.0(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 Cl3 118.82(19) . . ?
C18 C19 C20 121.5(2) . . ?
C20 C19 Cl3 119.72(19) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(2) . . ?
C21 C20 H20 120.5 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C23 C22 P1 123.14(18) . . ?
C27 C22 P1 118.59(17) . . ?
C27 C22 C23 118.3(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 Cl4 119.52(19) . . ?
C24 C25 C26 121.3(2) . . ?
C26 C25 Cl4 119.2(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(2) . . ?
C27 C26 H26 120.6 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.5(2) . . ?
C26 C27 H27 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 S2 -1.38(11) . . . . ?
Pt1 S1 C1 N1 177.8(2) . . . . ?
Pt1 S2 C1 S1 1.42(11) . . . . ?
Pt1 S2 C1 N1 -177.8(2) . . . . ?
Pt1 P1 C10 C11 -4.3(2) . . . . ?
Pt1 P1 C10 C15 177.07(17) . . . . ?
Pt1 P1 C16 C17 155.87(18) . . . . ?
Pt1 P1 C16 C21 -21.6(2) . . . . ?
Pt1 P1 C22 C23 111.20(19) . . . . ?
Pt1 P1 C22 C27 -68.0(2) . . . . ?
Cl2 C13 C14 C15 179.4(2) . . . . ?
Cl3 C19 C20 C21 178.69(18) . . . . ?
Cl4 C25 C26 C27 179.68(19) . . . . ?
P1 C10 C11 C12 -178.50(19) . . . . ?
P1 C10 C15 C14 177.1(2) . . . . ?
P1 C16 C17 C18 -179.04(19) . . . . ?
P1 C16 C21 C20 177.69(18) . . . . ?
P1 C22 C23 C24 178.61(19) . . . . ?
P1 C22 C27 C26 -179.1(2) . . . . ?
N1 C2 C3 N2 -51.4(3) . . . . ?
N1 C4 C5 N2 55.9(3) . . . . ?
N3 C7 C8 C9 3.1(5) . . . . ?
C1 N1 C2 C3 -112.2(3) . . . . ?
C1 N1 C4 C5 110.0(3) . . . . ?
C2 N1 C1 S1 -6.7(3) . . . . ?
C2 N1 C1 S2 172.37(18) . . . . ?
C2 N1 C4 C5 -60.7(3) . . . . ?
C3 N2 C5 C4 -53.6(3) . . . . ?
C3 N2 C6 N3 16.0(3) . . . . ?
C3 N2 C6 N4 -163.9(2) . . . . ?
C4 N1 C1 S1 -176.29(19) . . . . ?
C4 N1 C1 S2 2.8(3) . . . . ?
C4 N1 C2 C3 58.3(3) . . . . ?
C5 N2 C3 C2 51.5(3) . . . . ?
C5 N2 C6 N3 172.6(2) . . . . ?
C5 N2 C6 N4 -7.4(3) . . . . ?
C6 N2 C3 C2 -151.0(2) . . . . ?
C6 N2 C5 C4 148.7(2) . . . . ?
C6 N3 C7 C8 2.2(4) . . . . ?
C6 N4 C9 C8 -1.0(4) . . . . ?
C7 N3 C6 N2 172.3(2) . . . . ?
C7 N3 C6 N4 -7.7(4) . . . . ?
C7 C8 C9 N4 -3.7(5) . . . . ?
C9 N4 C6 N2 -172.9(2) . . . . ?
C9 N4 C6 N3 7.1(4) . . . . ?
C10 P1 C16 C17 -75.0(2) . . . . ?
C10 P1 C16 C21 107.5(2) . . . . ?
C10 P1 C22 C23 -16.0(2) . . . . ?
C10 P1 C22 C27 164.77(19) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C11 C10 C15 C14 -1.6(4) . . . . ?
C11 C12 C13 Cl2 179.22(19) . . . . ?
C11 C12 C13 C14 -2.0(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C10 1.2(4) . . . . ?
C15 C10 C11 C12 0.1(4) . . . . ?
C16 P1 C10 C11 -132.0(2) . . . . ?
C16 P1 C10 C15 49.4(2) . . . . ?
C16 P1 C22 C23 -126.6(2) . . . . ?
C16 P1 C22 C27 54.2(2) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
C17 C18 C19 Cl3 -179.98(19) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C19 C20 C21 C16 1.3(4) . . . . ?
C21 C16 C17 C18 -1.5(4) . . . . ?
C22 P1 C10 C11 121.2(2) . . . . ?
C22 P1 C10 C15 -57.4(2) . . . . ?
C22 P1 C16 C17 33.8(2) . . . . ?
C22 P1 C16 C21 -143.73(19) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C22 C27 C26 1.7(4) . . . . ?
C23 C24 C25 Cl4 179.78(19) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C27 -1.9(4) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C27 C22 C23 C24 -2.2(4) . . . . ?

_olex2_date_sample_data_collection 2016-02-29
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id 'xstr0592 MI2'
_olex2_submission_special_instructions 'No special instructions were received'
