# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

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

data_Himali38
_database_code_depnum_ccdc_archive 'CCDC 1867219'
loop_
_audit_author_name
_audit_author_address
'Frank R Fronczek'
;Louisiana State University
United States of America
;
_audit_update_record             
;
2018-09-12 deposited with the CCDC.	2021-05-04 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         'C22 H19 N3 O2 S'
_chemical_formula_sum            'C22 H19 N3 O2 S'
_chemical_formula_weight         389.46

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'

_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                   20.8714(8)
_cell_length_b                   5.6704(2)
_cell_length_c                   17.1989(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.2072(18)
_cell_angle_gamma                90
_cell_volume                     1856.49(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      37.05

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49006
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.070
_diffrn_reflns_theta_max         37.046
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9447
_reflns_number_gt                8248
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0542P)²+0.5444P] 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         9447
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
S1 S 0.30266(2) 0.34838(3) 0.31303(2) 0.01154(4) Uani 1 1 d . . . . .
O1 O 0.26435(3) 0.16310(9) 0.25611(4) 0.01610(10) Uani 1 1 d . . . . .
O2 O 0.35525(3) 0.29034(12) 0.39583(4) 0.01986(11) Uani 1 1 d . . . . .
N1 N 0.18687(4) 0.85514(12) 0.45085(5) 0.02020(12) Uani 1 1 d . . . . .
N2 N 0.24504(3) 0.51454(11) 0.32780(4) 0.01284(9) Uani 1 1 d . . . . .
N3 N 0.08437(4) 0.41001(14) 0.13638(4) 0.02051(12) Uani 1 1 d . . . . .
C1 C 0.14903(5) 0.84296(15) 0.49802(7) 0.02483(16) Uani 1 1 d . . . . .
H1 H 0.1217 0.9763 0.4987 0.030 Uiso 1 1 calc R U . . .
C2 C 0.14756(4) 0.64850(16) 0.54546(5) 0.02136(15) Uani 1 1 d . . . . .
H2 H 0.1204 0.6493 0.5783 0.026 Uiso 1 1 calc R U . . .
C3 C 0.18653(4) 0.45193(16) 0.54412(5) 0.02057(14) Uani 1 1 d . . . . .
H3 H 0.1871 0.3156 0.5765 0.025 Uiso 1 1 calc R U . . .
C4 C 0.22483(4) 0.45868(14) 0.49438(5) 0.01854(13) Uani 1 1 d . . . . .
H4 H 0.2510 0.3252 0.4908 0.022 Uiso 1 1 calc R U . . .
C5 C 0.22419(4) 0.66463(12) 0.44986(4) 0.01371(11) Uani 1 1 d . . . . .
C6 C 0.26833(4) 0.68366(14) 0.39925(5) 0.01699(12) Uani 1 1 d . . . . .
H6A H 0.2650 0.8459 0.3767 0.020 Uiso 1 1 calc R U . . .
H6B H 0.3181 0.6527 0.4372 0.020 Uiso 1 1 calc R U . . .
C7 C 0.18350(4) 0.58080(13) 0.25026(5) 0.01578(12) Uani 1 1 d . . . . .
H7A H 0.1991 0.6100 0.2040 0.019 Uiso 1 1 calc R U . . .
H7B H 0.1642 0.7306 0.2612 0.019 Uiso 1 1 calc R U . . .
C8 C 0.12540(4) 0.39919(13) 0.22001(5) 0.01456(11) Uani 1 1 d . . . . .
C9 C 0.11450(4) 0.23756(14) 0.27437(5) 0.01815(13) Uani 1 1 d . . . . .
H9 H 0.1448 0.2341 0.3333 0.022 Uiso 1 1 calc R U . . .
C10 C 0.05844(4) 0.08139(15) 0.24059(6) 0.02184(14) Uani 1 1 d . . . . .
H10 H 0.0496 -0.0302 0.2762 0.026 Uiso 1 1 calc R U . . .
C11 C 0.01556(4) 0.09080(17) 0.15417(6) 0.02443(16) Uani 1 1 d . . . . .
H11 H -0.0231 -0.0137 0.1293 0.029 Uiso 1 1 calc R U . . .
C12 C 0.03076(5) 0.25722(19) 0.10494(6) 0.02569(17) Uani 1 1 d . . . . .
H12 H 0.0015 0.2632 0.0457 0.031 Uiso 1 1 calc R U . . .
C13 C 0.34407(3) 0.51736(11) 0.26031(4) 0.01124(10) Uani 1 1 d . . . . .
C14 C 0.34710(3) 0.42986(12) 0.18749(4) 0.01187(10) Uani 1 1 d . . . . .
H14 H 0.3236 0.2872 0.1631 0.014 Uiso 1 1 calc R U . . .
C15 C 0.38556(3) 0.55346(11) 0.14867(4) 0.01095(10) Uani 1 1 d . . . . .
C16 C 0.39342(4) 0.46295(13) 0.07619(4) 0.01324(11) Uani 1 1 d . . . . .
H16 H 0.3709 0.3197 0.0510 0.016 Uiso 1 1 calc R U . . .
C17 C 0.43342(4) 0.58090(14) 0.04217(4) 0.01458(11) Uani 1 1 d . . . . .
H17 H 0.4389 0.5175 -0.0059 0.017 Uiso 1 1 calc R U . . .
C18 C 0.46644(4) 0.79591(14) 0.07822(5) 0.01576(12) Uani 1 1 d . . . . .
H18 H 0.4941 0.8761 0.0544 0.019 Uiso 1 1 calc R U . . .
C19 C 0.45875(4) 0.88976(13) 0.14757(5) 0.01466(11) Uani 1 1 d . . . . .
H19 H 0.4805 1.0359 0.1707 0.018 Uiso 1 1 calc R U . . .
C20 C 0.41869(3) 0.77045(11) 0.18503(4) 0.01135(10) Uani 1 1 d . . . . .
C21 C 0.41292(4) 0.85734(12) 0.25942(4) 0.01321(11) Uani 1 1 d . . . . .
H21 H 0.4341 1.0036 0.2832 0.016 Uiso 1 1 calc R U . . .
C22 C 0.37715(4) 0.73288(12) 0.29722(4) 0.01304(10) Uani 1 1 d . . . . .
H22 H 0.3745 0.7903 0.3477 0.016 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
S1 O2 1.4350(6) . ?
S1 O1 1.4352(6) . ?
S1 N2 1.6277(6) . ?
S1 C13 1.7692(6) . ?
N1 C5 1.3359(10) . ?
N1 C1 1.3462(11) . ?
N2 C7 1.4712(9) . ?
N2 C6 1.4752(9) . ?
N3 C8 1.3401(10) . ?
N3 C12 1.3412(11) . ?
C1 C2 1.3794(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.3857(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.3903(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.3935(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.5085(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5115(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3930(10) . ?
C9 C10 1.3904(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.3865(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.3886(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3725(9) . ?
C13 C22 1.4191(9) . ?
C14 C15 1.4216(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.4184(9) . ?
C15 C20 1.4243(9) . ?
C16 C17 1.3737(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.4126(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.3744(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.4189(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.4215(9) . ?
C21 C22 1.3697(10) . ?
C21 H21 0.9500 . ?
C22 H22 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
O2 S1 O1 119.64(4) . . ?
O2 S1 N2 106.94(3) . . ?
O1 S1 N2 106.83(3) . . ?
O2 S1 C13 107.29(3) . . ?
O1 S1 C13 107.43(3) . . ?
N2 S1 C13 108.30(3) . . ?
C5 N1 C1 117.09(7) . . ?
C7 N2 C6 117.13(6) . . ?
C7 N2 S1 115.64(5) . . ?
C6 N2 S1 119.61(5) . . ?
C8 N3 C12 117.61(7) . . ?
N1 C1 C2 123.93(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.53(7) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 118.53(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 118.86(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.03(7) . . ?
N1 C5 C6 116.53(7) . . ?
C4 C5 C6 120.42(6) . . ?
N2 C6 C5 111.32(6) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 114.65(6) . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C9 122.83(7) . . ?
N3 C8 C7 114.06(6) . . ?
C9 C8 C7 123.10(7) . . ?
C10 C9 C8 118.66(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 119.08(8) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 118.13(8) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N3 C12 C11 123.68(8) . . ?
N3 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C14 C13 C22 121.57(6) . . ?
C14 C13 S1 119.14(5) . . ?
C22 C13 S1 119.17(5) . . ?
C13 C14 C15 119.77(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.70(6) . . ?
C16 C15 C20 119.22(6) . . ?
C14 C15 C20 119.06(6) . . ?
C17 C16 C15 120.50(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.38(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.36(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.64(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 121.77(6) . . ?
C19 C20 C15 118.88(6) . . ?
C21 C20 C15 119.31(6) . . ?
C22 C21 C20 120.83(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C13 119.42(6) . . ?
C21 C22 H22 120.3 . . ?
C13 C22 H22 120.3 . . ?

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
O2 S1 N2 C7 -175.92(5) . . . . ?
O1 S1 N2 C7 -46.70(6) . . . . ?
C13 S1 N2 C7 68.74(6) . . . . ?
O2 S1 N2 C6 35.36(6) . . . . ?
O1 S1 N2 C6 164.58(5) . . . . ?
C13 S1 N2 C6 -79.98(6) . . . . ?
C5 N1 C1 C2 0.89(14) . . . . ?
N1 C1 C2 C3 -0.80(14) . . . . ?
C1 C2 C3 C4 -0.61(13) . . . . ?
C2 C3 C4 C5 1.83(12) . . . . ?
C1 N1 C5 C4 0.45(12) . . . . ?
C1 N1 C5 C6 -177.93(8) . . . . ?
C3 C4 C5 N1 -1.81(12) . . . . ?
C3 C4 C5 C6 176.50(7) . . . . ?
C7 N2 C6 C5 80.47(8) . . . . ?
S1 N2 C6 C5 -131.26(6) . . . . ?
N1 C5 C6 N2 -117.06(8) . . . . ?
C4 C5 C6 N2 64.52(9) . . . . ?
C6 N2 C7 C8 -126.69(7) . . . . ?
S1 N2 C7 C8 83.79(7) . . . . ?
C12 N3 C8 C9 0.05(12) . . . . ?
C12 N3 C8 C7 -178.79(8) . . . . ?
N2 C7 C8 N3 -154.76(7) . . . . ?
N2 C7 C8 C9 26.40(10) . . . . ?
N3 C8 C9 C10 -0.34(12) . . . . ?
C7 C8 C9 C10 178.40(7) . . . . ?
C8 C9 C10 C11 0.29(12) . . . . ?
C9 C10 C11 C12 0.02(13) . . . . ?
C8 N3 C12 C11 0.28(14) . . . . ?
C10 C11 C12 N3 -0.32(15) . . . . ?
O2 S1 C13 C14 116.74(6) . . . . ?
O1 S1 C13 C14 -13.10(6) . . . . ?
N2 S1 C13 C14 -128.15(5) . . . . ?
O2 S1 C13 C22 -59.34(6) . . . . ?
O1 S1 C13 C22 170.82(5) . . . . ?
N2 S1 C13 C22 55.77(6) . . . . ?
C22 C13 C14 C15 1.57(10) . . . . ?
S1 C13 C14 C15 -174.42(5) . . . . ?
C13 C14 C15 C16 176.39(6) . . . . ?
C13 C14 C15 C20 -1.79(10) . . . . ?
C14 C15 C16 C17 -177.14(6) . . . . ?
C20 C15 C16 C17 1.04(10) . . . . ?
C15 C16 C17 C18 -0.93(11) . . . . ?
C16 C17 C18 C19 -0.18(11) . . . . ?
C17 C18 C19 C20 1.18(11) . . . . ?
C18 C19 C20 C21 176.66(7) . . . . ?
C18 C19 C20 C15 -1.04(10) . . . . ?
C16 C15 C20 C19 -0.06(10) . . . . ?
C14 C15 C20 C19 178.17(6) . . . . ?
C16 C15 C20 C21 -177.82(6) . . . . ?
C14 C15 C20 C21 0.41(9) . . . . ?
C19 C20 C21 C22 -176.43(7) . . . . ?
C15 C20 C21 C22 1.26(10) . . . . ?
C20 C21 C22 C13 -1.53(10) . . . . ?
C14 C13 C22 C21 0.11(10) . . . . ?
S1 C13 C22 C21 176.09(5) . . . . ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_Himali46
_database_code_depnum_ccdc_archive 'CCDC 1867221'
loop_
_audit_author_name
_audit_author_address
'Frank R Fronczek'
;Louisiana State University
United States of America
;
_audit_update_record             
;
2018-09-12 deposited with the CCDC.	2021-05-04 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         'C22 H19 Cl2 N3 O2 Pt S'
_chemical_formula_sum            'C22 H19 Cl2 N3 O2 Pt S'
_chemical_formula_weight         655.45

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                   26.7076(7)
_cell_length_b                   8.7572(2)
_cell_length_c                   18.7201(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.3560(10)
_cell_angle_gamma                90
_cell_volume                     4377.10(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    7940
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.85
_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.776
_shelx_estimated_absorpt_T_min   0.236
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48008
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         33.264
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8404
_reflns_number_gt                5686
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0268P)²+21.6239P] 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         8404
_refine_ls_number_parameters     398
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.26849(2) 0.49247(2) 0.55376(2) 0.01973(4) Uani 1 1 d . . . . .
Cl1 Cl 0.23734(4) 0.51331(11) 0.43888(5) 0.02728(19) Uani 1 1 d . . . . .
Cl2 Cl 0.19077(4) 0.53260(12) 0.60009(6) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.33640(13) 0.4570(4) 0.51030(18) 0.0207(7) Uani 1 1 d . . . . .
N2 N 0.37028(15) 0.7078(4) 0.6187(2) 0.0323(9) Uani 1 1 d . . . . .
N3 N 0.29376(14) 0.4546(4) 0.65515(19) 0.0239(7) Uani 1 1 d . . . . .
C1 C 0.34383(17) 0.3208(5) 0.4794(2) 0.0277(9) Uani 1 1 d . . . . .
H1 H 0.3194 0.2430 0.4844 0.033 Uiso 1 1 calc R U . . .
C2 C 0.38582(19) 0.2909(6) 0.4408(3) 0.0371(11) Uani 1 1 d . . . . .
H2 H 0.3906 0.1929 0.4203 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4204(2) 0.4029(7) 0.4322(4) 0.0587(19) Uani 1 1 d . . . . .
H3 H 0.4492 0.3857 0.4044 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4128(2) 0.5419(7) 0.4646(4) 0.0569(19) Uani 1 1 d . . . . .
H4 H 0.4369 0.6208 0.4597 0.068 Uiso 1 1 calc R U . . .
C5 C 0.37096(18) 0.5682(5) 0.5040(3) 0.0327(10) Uani 1 1 d . . . . .
C6 C 0.36235(19) 0.7172(5) 0.5405(3) 0.0350(11) Uani 1 1 d . . . . .
H6A H 0.3854 0.7946 0.5210 0.042 Uiso 1 1 calc R U . . .
H6B H 0.3276 0.7515 0.5299 0.042 Uiso 1 1 calc R U . . .
C7 C 0.32761(16) 0.7124(5) 0.6666(3) 0.0268(9) Uani 1 1 d . . . . .
H7A H 0.2978 0.7508 0.6397 0.032 Uiso 1 1 calc R U . . .
H7B H 0.3351 0.7855 0.7058 0.032 Uiso 1 1 calc R U . . .
C8 C 0.31533(17) 0.5597(5) 0.6984(2) 0.0259(9) Uani 1 1 d . . . . .
C9 C 0.3254(2) 0.5260(5) 0.7697(3) 0.0350(11) Uani 1 1 d . . . . .
H9 H 0.3409 0.6007 0.7997 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3134(2) 0.3866(6) 0.7972(3) 0.0391(12) Uani 1 1 d . . . . .
H10 H 0.3188 0.3653 0.8466 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2933(2) 0.2770(6) 0.7517(3) 0.0423(13) Uani 1 1 d . . . . .
H11 H 0.2863 0.1771 0.7687 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2835(2) 0.3149(5) 0.6822(3) 0.0349(11) Uani 1 1 d . . . . .
H12 H 0.2690 0.2402 0.6514 0.042 Uiso 1 1 calc R U . . .
S1 S 0.42600(11) 0.7467(3) 0.64133(18) 0.0238(5) Uani 0.557(4) 1 d D . P A 1
O1 O 0.4599(4) 0.6881(10) 0.5909(5) 0.030(2) Uani 0.557(4) 1 d D . P A 1
O2 O 0.4286(2) 0.6981(7) 0.7157(4) 0.0282(14) Uani 0.557(4) 1 d D . P A 1
C13 C 0.4339(3) 0.9479(8) 0.6404(4) 0.0270(17) Uani 0.557(4) 1 d D . P A 1
C14 C 0.3915(3) 1.0409(9) 0.6283(3) 0.0310(18) Uani 0.557(4) 1 d D . P A 1
H14 H 0.3596 0.9958 0.6195 0.037 Uiso 0.557(4) 1 calc R U P A 1
C15 C 0.3965(3) 1.1977(9) 0.6292(4) 0.0327(19) Uani 0.557(4) 1 d D . P A 1
H15 H 0.3677 1.2601 0.6223 0.039 Uiso 0.557(4) 1 calc R U P A 1
C16 C 0.4411(4) 1.2629(12) 0.6397(6) 0.045(3) Uani 0.557(4) 1 d D . P A 1
H16 H 0.4435 1.3712 0.6384 0.053 Uiso 0.557(4) 1 calc R U P A 1
C17 C 0.4849(3) 1.1772(8) 0.6525(5) 0.036(2) Uani 0.557(4) 1 d D . P A 1
C18 C 0.5317(4) 1.2477(10) 0.6661(5) 0.046(3) Uani 0.557(4) 1 d D . P A 1
H18 H 0.5338 1.3560 0.6658 0.055 Uiso 0.557(4) 1 calc R U P A 1
C19 C 0.5749(4) 1.1613(11) 0.6799(6) 0.044(3) Uani 0.557(4) 1 d D . P A 1
H19 H 0.6065 1.2087 0.6885 0.053 Uiso 0.557(4) 1 calc R U P A 1
C20 C 0.5699(3) 1.0054(12) 0.6806(5) 0.0348(19) Uani 0.557(4) 1 d D . P A 1
H20 H 0.5990 0.9457 0.6900 0.042 Uiso 0.557(4) 1 calc R U P A 1
C21 C 0.5256(3) 0.9309(10) 0.6688(5) 0.0305(18) Uani 0.557(4) 1 d D . P A 1
H21 H 0.5245 0.8226 0.6711 0.037 Uiso 0.557(4) 1 calc R U P A 1
C22 C 0.4811(3) 1.0150(8) 0.6529(4) 0.0247(14) Uani 0.557(4) 1 d D . P A 1
S1A S 0.42645(14) 0.7155(4) 0.6692(3) 0.0283(8) Uani 0.443(4) 1 d D . P A 2
O1A O 0.4620(5) 0.6761(18) 0.6171(6) 0.042(4) Uani 0.443(4) 1 d D . P A 2
O2A O 0.4247(3) 0.6179(11) 0.7312(4) 0.040(2) Uani 0.443(4) 1 d D . P A 2
C13A C 0.4326(4) 0.9028(10) 0.7041(5) 0.032(2) Uani 0.443(4) 1 d D U P A 2
C14A C 0.4214(3) 0.9244(13) 0.7752(6) 0.042(3) Uani 0.443(4) 1 d D U P A 2
H14A H 0.4135 0.8382 0.8037 0.051 Uiso 0.443(4) 1 calc R U P A 2
C15A C 0.4212(5) 1.0712(16) 0.8065(8) 0.048(4) Uani 0.443(4) 1 d D U P A 2
H15A H 0.4141 1.0824 0.8558 0.057 Uiso 0.443(4) 1 calc R U P A 2
C16A C 0.4308(5) 1.1914(14) 0.7681(7) 0.046(3) Uani 0.443(4) 1 d D U P A 2
H16A H 0.4301 1.2896 0.7896 0.055 Uiso 0.443(4) 1 calc R U P A 2
C17A C 0.4424(5) 1.1784(12) 0.6944(7) 0.045(3) Uani 0.443(4) 1 d D U P A 2
C18A C 0.4529(6) 1.3098(14) 0.6571(8) 0.041(3) Uani 0.443(4) 1 d D U P A 2
H18A H 0.4503 1.4076 0.6786 0.050 Uiso 0.443(4) 1 calc R U P A 2
C19A C 0.4677(6) 1.2932(16) 0.5853(8) 0.064(4) Uani 0.443(4) 1 d D U P A 2
H19A H 0.4752 1.3822 0.5586 0.076 Uiso 0.443(4) 1 calc R U P A 2
C21A C 0.4596(5) 1.0240(13) 0.5888(6) 0.045(3) Uani 0.443(4) 1 d D U P A 2
H21A H 0.4615 0.9276 0.5656 0.054 Uiso 0.443(4) 1 calc R U P A 2
C20A C 0.4715(5) 1.1523(13) 0.5528(7) 0.048(3) Uani 0.443(4) 1 d D U P A 2
H20A H 0.4826 1.1455 0.5050 0.058 Uiso 0.443(4) 1 calc R U P A 2
C22A C 0.4438(4) 1.0319(10) 0.6625(5) 0.028(2) Uani 0.443(4) 1 d D U P A 2


_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 N3 2.027(4) . ?
Pt1 N1 2.029(3) . ?
Pt1 Cl1 2.2947(10) . ?
Pt1 Cl2 2.2955(11) . ?
N1 C1 1.343(5) . ?
N1 C5 1.349(6) . ?
N2 C7 1.467(6) . ?
N2 C6 1.478(7) . ?
N2 S1 1.575(5) . ?
N2 S1A 1.756(6) . ?
N3 C8 1.347(6) . ?
N3 C12 1.354(5) . ?
C1 C2 1.374(6) . ?
C2 C3 1.360(8) . ?
C3 C4 1.378(8) . ?
C4 C5 1.373(7) . ?
C5 C6 1.493(6) . ?
C7 C8 1.503(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.366(7) . ?
C10 C11 1.384(8) . ?
C11 C12 1.363(7) . ?
S1 O1 1.419(8) . ?
S1 O2 1.456(7) . ?
S1 C13 1.774(7) . ?
C13 C22 1.406(10) . ?
C13 C14 1.407(11) . ?
C14 C15 1.380(10) . ?
C15 C16 1.332(13) . ?
C16 C17 1.405(14) . ?
C17 C18 1.411(12) . ?
C17 C22 1.424(9) . ?
C18 C19 1.400(14) . ?
C19 C20 1.372(12) . ?
C20 C21 1.363(11) . ?
C21 C22 1.425(10) . ?
S1A O1A 1.420(10) . ?
S1A O2A 1.443(8) . ?
S1A C13A 1.771(9) . ?
C13A C14A 1.386(13) . ?
C13A C22A 1.408(11) . ?
C14A C15A 1.414(15) . ?
C15A C16A 1.304(16) . ?
C16A C17A 1.426(15) . ?
C17A C18A 1.378(15) . ?
C17A C22A 1.415(12) . ?
C18A C19A 1.417(17) . ?
C19A C20A 1.381(15) . ?
C21A C20A 1.353(13) . ?
C21A C22A 1.455(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
N3 Pt1 N1 93.98(14) . . ?
N3 Pt1 Cl1 174.89(10) . . ?
N1 Pt1 Cl1 86.79(10) . . ?
N3 Pt1 Cl2 87.44(11) . . ?
N1 Pt1 Cl2 178.56(10) . . ?
Cl1 Pt1 Cl2 91.77(4) . . ?
C1 N1 C5 119.7(4) . . ?
C1 N1 Pt1 116.8(3) . . ?
C5 N1 Pt1 123.0(3) . . ?
C7 N2 C6 120.6(4) . . ?
C7 N2 S1 124.9(4) . . ?
C6 N2 S1 111.5(3) . . ?
C7 N2 S1A 109.6(4) . . ?
C6 N2 S1A 129.2(4) . . ?
C8 N3 C12 118.7(4) . . ?
C8 N3 Pt1 125.4(3) . . ?
C12 N3 Pt1 115.6(3) . . ?
N1 C1 C2 121.8(4) . . ?
C3 C2 C1 119.4(5) . . ?
C2 C3 C4 118.5(5) . . ?
C5 C4 C3 121.0(5) . . ?
N1 C5 C4 119.6(4) . . ?
N1 C5 C6 118.6(4) . . ?
C4 C5 C6 121.9(4) . . ?
N2 C6 C5 112.6(4) . . ?
N2 C7 C8 113.4(3) . . ?
N3 C8 C9 120.2(4) . . ?
N3 C8 C7 117.7(4) . . ?
C9 C8 C7 122.1(4) . . ?
C10 C9 C8 120.8(4) . . ?
C9 C10 C11 118.6(5) . . ?
C12 C11 C10 118.8(5) . . ?
N3 C12 C11 122.8(5) . . ?
O1 S1 O2 120.9(5) . . ?
O1 S1 N2 110.9(5) . . ?
O2 S1 N2 102.5(3) . . ?
O1 S1 C13 105.9(5) . . ?
O2 S1 C13 107.3(4) . . ?
N2 S1 C13 108.9(3) . . ?
C22 C13 C14 119.9(6) . . ?
C22 C13 S1 121.3(6) . . ?
C14 C13 S1 118.7(6) . . ?
C15 C14 C13 119.8(8) . . ?
C16 C15 C14 120.9(8) . . ?
C15 C16 C17 122.3(9) . . ?
C16 C17 C18 121.7(8) . . ?
C16 C17 C22 118.3(8) . . ?
C18 C17 C22 119.9(8) . . ?
C19 C18 C17 121.3(8) . . ?
C20 C19 C18 117.3(9) . . ?
C21 C20 C19 124.0(9) . . ?
C20 C21 C22 120.2(8) . . ?
C13 C22 C17 118.7(7) . . ?
C13 C22 C21 124.0(7) . . ?
C17 C22 C21 117.2(7) . . ?
O1A S1A O2A 116.4(7) . . ?
O1A S1A N2 101.3(7) . . ?
O2A S1A N2 111.5(4) . . ?
O1A S1A C13A 114.8(8) . . ?
O2A S1A C13A 104.9(6) . . ?
N2 S1A C13A 107.7(4) . . ?
C14A C13A C22A 118.4(9) . . ?
C14A C13A S1A 117.4(8) . . ?
C22A C13A S1A 124.0(8) . . ?
C13A C14A C15A 121.7(11) . . ?
C16A C15A C14A 120.2(13) . . ?
C15A C16A C17A 121.3(12) . . ?
C18A C17A C22A 122.4(11) . . ?
C18A C17A C16A 118.3(11) . . ?
C22A C17A C16A 119.3(10) . . ?
C17A C18A C19A 117.3(12) . . ?
C20A C19A C18A 122.4(13) . . ?
C20A C21A C22A 120.7(10) . . ?
C21A C20A C19A 120.1(12) . . ?
C13A C22A C17A 119.1(9) . . ?
C13A C22A C21A 123.7(9) . . ?
C17A C22A C21A 117.0(9) . . ?

_refine_diff_density_max         1.953
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_Himali45
_database_code_depnum_ccdc_archive 'CCDC 1867220'
loop_
_audit_author_name
_audit_author_address
'Frank R Fronczek'
;Louisiana State University
United States of America
;
_audit_update_record             
;
2018-09-12 deposited with the CCDC.	2021-05-04 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         'C22 H19 Cl2 N3 O2 Pt S'
_chemical_formula_sum            'C22 H19 Cl2 N3 O2 Pt S'
_chemical_formula_weight         655.45

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                   25.9376(10)
_cell_length_b                   9.6371(3)
_cell_length_c                   17.6498(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.188(4)
_cell_angle_gamma                90
_cell_volume                     4377.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.27
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.776
_shelx_estimated_absorpt_T_min   0.272
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40590
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6705
_reflns_number_gt                5248
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0353P)²+5.0712P] 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         6705
_refine_ls_number_parameters     371
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.006
_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 0.74038(2) 0.48291(2) 0.45334(2) 0.01900(5) Uani 1 1 d . . . . .
Cl1 Cl 0.77094(4) 0.53219(9) 0.57799(5) 0.02717(19) Uani 1 1 d . . . . .
Cl2 Cl 0.81924(4) 0.53538(10) 0.41388(6) 0.0303(2) Uani 1 1 d . . . . .
S1 S 0.57754(4) 0.69968(10) 0.31948(6) 0.0304(2) Uani 1 1 d . . . . .
N1 N 0.67013(11) 0.4383(3) 0.48639(16) 0.0203(6) Uani 1 1 d . . . . .
N2 N 0.63499(12) 0.6718(3) 0.36541(18) 0.0281(7) Uani 1 1 d . . . . .
N3 N 0.71316(11) 0.4299(3) 0.34434(16) 0.0208(6) Uani 1 1 d . . . . .
C1 C 0.66169(14) 0.3116(4) 0.51394(19) 0.0242(8) Uani 1 1 d . . . . .
H1 H 0.6881 0.2433 0.5143 0.029 Uiso 1 1 calc R U . . .
C2 C 0.61606(15) 0.2772(4) 0.5417(2) 0.0326(9) Uani 1 1 d . . . . .
H2 H 0.6111 0.1870 0.5612 0.039 Uiso 1 1 calc R U . . .
C3 C 0.57770(16) 0.3764(5) 0.5406(2) 0.0381(10) Uani 1 1 d . . . . .
H3 H 0.5462 0.3562 0.5605 0.046 Uiso 1 1 calc R U . . .
C4 C 0.58558(17) 0.5048(4) 0.5102(2) 0.0325(9) Uani 1 1 d . . . . .
H4 H 0.5589 0.5727 0.5075 0.039 Uiso 1 1 calc R U . . .
C5 C 0.63219(15) 0.5359(4) 0.4836(2) 0.0249(8) Uani 1 1 d . . . . .
C6 C 0.64173(14) 0.6756(4) 0.4497(2) 0.0263(8) Uani 1 1 d . . . . .
H6A H 0.6173 0.7441 0.4671 0.032 Uiso 1 1 calc R U . . .
H6B H 0.6775 0.7064 0.4683 0.032 Uiso 1 1 calc R U . . .
C7 C 0.67957(15) 0.6673(4) 0.3218(2) 0.0269(8) Uani 1 1 d . . . . .
H7A H 0.7109 0.7006 0.3546 0.032 Uiso 1 1 calc R U . . .
H7B H 0.6730 0.7309 0.2776 0.032 Uiso 1 1 calc R U . . .
C8 C 0.68988(15) 0.5235(4) 0.2933(2) 0.0244(8) Uani 1 1 d . . . . .
C9 C 0.67534(17) 0.4829(4) 0.2182(2) 0.0317(9) Uani 1 1 d . . . . .
H9 H 0.6598 0.5484 0.1821 0.038 Uiso 1 1 calc R U . . .
C10 C 0.68316(16) 0.3490(5) 0.1955(2) 0.0344(9) Uani 1 1 d . . . . .
H10 H 0.6738 0.3221 0.1439 0.041 Uiso 1 1 calc R U . . .
C11 C 0.70499(15) 0.2537(4) 0.2492(2) 0.0308(9) Uani 1 1 d . . . . .
H11 H 0.7095 0.1596 0.2354 0.037 Uiso 1 1 calc R U . . .
C12 C 0.71992(14) 0.2985(4) 0.3227(2) 0.0262(8) Uani 1 1 d . . . . .
H12 H 0.7355 0.2341 0.3594 0.031 Uiso 1 1 calc R U . . .
O1 O 0.54104(17) 0.6971(6) 0.3813(3) 0.0289(12) Uani 0.570(4) 1 d . . P A 1
O2 O 0.5695(2) 0.6117(6) 0.2596(3) 0.0310(12) Uani 0.570(4) 1 d . . P A 1
C13 C 0.57922(18) 0.8733(7) 0.2890(4) 0.0254(15) Uani 0.570(4) 1 d D . P A 1
C14 C 0.55947(18) 0.8968(7) 0.2146(4) 0.0300(16) Uani 0.570(4) 1 d D . P A 1
H14 H 0.5515 0.8208 0.1809 0.036 Uiso 0.570(4) 1 calc R U P A 1
C15 C 0.55094(16) 1.0347(8) 0.1878(4) 0.0381(18) Uani 0.570(4) 1 d D U P A 1
C16 C 0.5302(3) 1.0598(11) 0.1095(6) 0.052(3) Uani 0.570(4) 1 d D U P A 1
H16 H 0.5221 0.9861 0.0743 0.062 Uiso 0.570(4) 1 calc R U P A 1
C17 C 0.5230(3) 1.1970(11) 0.0883(6) 0.067(3) Uani 0.570(4) 1 d D U P A 1
H17 H 0.5093 1.2188 0.0373 0.080 Uiso 0.570(4) 1 calc R U P A 1
C18 C 0.5357(3) 1.3081(11) 0.1425(6) 0.054(2) Uani 0.570(4) 1 d D U P A 1
H18 H 0.5301 1.4014 0.1262 0.064 Uiso 0.570(4) 1 calc R U P A 1
C19 C 0.5545(2) 1.2839(9) 0.2120(5) 0.055(2) Uani 0.570(4) 1 d D U P A 1
H19 H 0.5624 1.3593 0.2461 0.066 Uiso 0.570(4) 1 calc R U P A 1
C20 C 0.5635(2) 1.1445(8) 0.2390(5) 0.0415(19) Uani 0.570(4) 1 d D U P A 1
C21 C 0.5843(3) 1.1152(11) 0.3183(6) 0.0407(14) Uani 0.570(4) 1 d D . P A 1
H21 H 0.5923 1.1894 0.3532 0.049 Uiso 0.570(4) 1 calc R U P A 1
C22 C 0.5920(2) 0.9817(9) 0.3421(5) 0.0313(16) Uani 0.570(4) 1 d D . P A 1
H22 H 0.6056 0.9617 0.3934 0.038 Uiso 0.570(4) 1 calc R U P A 1
O1A O 0.5420(2) 0.6184(8) 0.3462(4) 0.0364(17) Uani 0.430(4) 1 d . . P A 2
O2A O 0.5843(3) 0.6811(8) 0.2311(4) 0.0371(18) Uani 0.430(4) 1 d . . P A 2
C13A C 0.5663(3) 0.8752(9) 0.3288(4) 0.027(2) Uani 0.430(4) 1 d D . P A 2
C14A C 0.5184(3) 0.9090(9) 0.3484(3) 0.0256(19) Uani 0.430(4) 1 d D . P A 2
H14A H 0.4944 0.8391 0.3586 0.031 Uiso 0.430(4) 1 calc R U P A 2
C15A C 0.5056(3) 1.0534(9) 0.3531(2) 0.0265(19) Uani 0.430(4) 1 d D . P A 2
C16A C 0.4559(4) 1.0932(10) 0.3734(4) 0.026(2) Uani 0.430(4) 1 d D . P A 2
H16A H 0.4311 1.0256 0.3839 0.032 Uiso 0.430(4) 1 calc R U P A 2
C17A C 0.4454(4) 1.2309(10) 0.3771(4) 0.054(4) Uani 0.430(4) 1 d D . P A 2
H17A H 0.4129 1.2615 0.3904 0.065 Uiso 0.430(4) 1 calc R U P A 2
C18A C 0.4836(4) 1.3293(13) 0.3608(4) 0.054(2) Uani 0.430(4) 1 d D . P A 2
H18A H 0.4753 1.4249 0.3637 0.064 Uiso 0.430(4) 1 calc R U P A 2
C19A C 0.5282(4) 1.2977(10) 0.3427(4) 0.040(3) Uani 0.430(4) 1 d D . P A 2
H19A H 0.5519 1.3683 0.3324 0.048 Uiso 0.430(4) 1 calc R U P A 2
C20A C 0.5420(3) 1.1543(9) 0.3379(3) 0.032(2) Uani 0.430(4) 1 d D . P A 2
C21A C 0.5932(5) 1.1147(14) 0.3167(5) 0.0407(14) Uani 0.430(4) 1 d D . P A 2
H21A H 0.6183 1.1812 0.3059 0.049 Uiso 0.430(4) 1 calc R U P A 2
C22A C 0.6017(4) 0.9772(12) 0.3139(4) 0.0313(16) Uani 0.430(4) 1 d D . P A 2
H22A H 0.6343 0.9474 0.3007 0.038 Uiso 0.430(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.028(3) . ?
Pt1 N3 2.030(3) . ?
Pt1 Cl1 2.2930(9) . ?
Pt1 Cl2 2.2980(9) . ?
S1 O1A 1.340(7) . ?
S1 O2 1.350(5) . ?
S1 O1 1.532(5) . ?
S1 O2A 1.601(7) . ?
S1 N2 1.627(3) . ?
S1 C13A 1.728(9) . ?
S1 C13 1.759(6) . ?
N1 C1 1.342(5) . ?
N1 C5 1.358(5) . ?
N2 C7 1.468(5) . ?
N2 C6 1.477(5) . ?
N3 C12 1.340(5) . ?
N3 C8 1.362(5) . ?
C1 C2 1.377(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.507(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.388(6) . ?
C9 C10 1.373(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.368(9) . ?
C13 C22 1.415(9) . ?
C14 C15 1.419(9) . ?
C14 H14 0.9500 . ?
C15 C20 1.403(10) . ?
C15 C16 1.439(11) . ?
C16 C17 1.381(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.445(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.283(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.434(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.463(11) . ?
C21 C22 1.361(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C13A C14A 1.372(10) . ?
C13A C22A 1.391(12) . ?
C14A C15A 1.435(11) . ?
C14A H14A 0.9500 . ?
C15A C20A 1.402(11) . ?
C15A C16A 1.434(11) . ?
C16A C17A 1.358(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.427(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.274(13) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.433(11) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.475(13) . ?
C21A C22A 1.345(12) . ?
C21A H21A 0.9500 . ?
C22A H22A 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
N1 Pt1 N3 90.05(11) . . ?
N1 Pt1 Cl1 89.03(8) . . ?
N3 Pt1 Cl1 177.34(9) . . ?
N1 Pt1 Cl2 178.95(8) . . ?
N3 Pt1 Cl2 89.16(8) . . ?
Cl1 Pt1 Cl2 91.79(4) . . ?
O2 S1 O1 120.0(3) . . ?
O1A S1 O2A 116.3(4) . . ?
O1A S1 N2 110.8(3) . . ?
O2 S1 N2 109.1(2) . . ?
O1 S1 N2 104.6(2) . . ?
O2A S1 N2 105.1(3) . . ?
O1A S1 C13A 114.1(4) . . ?
O2A S1 C13A 104.0(4) . . ?
N2 S1 C13A 105.6(3) . . ?
O2 S1 C13 111.4(3) . . ?
O1 S1 C13 105.9(3) . . ?
N2 S1 C13 104.7(2) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Pt1 119.4(2) . . ?
C5 N1 Pt1 121.1(3) . . ?
C7 N2 C6 121.8(3) . . ?
C7 N2 S1 118.4(3) . . ?
C6 N2 S1 118.9(2) . . ?
C12 N3 C8 120.1(3) . . ?
C12 N3 Pt1 117.7(2) . . ?
C8 N3 Pt1 122.2(2) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 119.9(3) . . ?
N1 C5 C6 118.6(3) . . ?
C4 C5 C6 121.5(3) . . ?
N2 C6 C5 111.9(3) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 112.7(3) . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C9 119.3(3) . . ?
N3 C8 C7 118.0(3) . . ?
C9 C8 C7 122.6(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
N3 C12 C11 122.2(4) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C22 122.8(7) . . ?
C14 C13 S1 115.5(5) . . ?
C22 C13 S1 120.8(6) . . ?
C13 C14 C15 119.9(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C20 C15 C14 118.6(7) . . ?
C20 C15 C16 121.3(8) . . ?
C14 C15 C16 120.1(8) . . ?
C17 C16 C15 116.3(10) . . ?
C17 C16 H16 121.9 . . ?
C15 C16 H16 121.9 . . ?
C16 C17 C18 121.2(10) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 121.7(10) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.0(10) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 118.5(8) . . ?
C15 C20 C21 119.9(7) . . ?
C19 C20 C21 121.6(8) . . ?
C22 C21 C20 120.1(9) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C13 118.7(8) . . ?
C21 C22 H22 120.7 . . ?
C13 C22 H22 120.7 . . ?
C14A C13A C22A 121.3(9) . . ?
C14A C13A S1 115.2(7) . . ?
C22A C13A S1 123.4(7) . . ?
C13A C14A C15A 117.8(8) . . ?
C13A C14A H14A 121.1 . . ?
C15A C14A H14A 121.1 . . ?
C20A C15A C16A 120.6(8) . . ?
C20A C15A C14A 119.8(7) . . ?
C16A C15A C14A 119.6(8) . . ?
C17A C16A C15A 117.8(9) . . ?
C17A C16A H16A 121.1 . . ?
C15A C16A H16A 121.1 . . ?
C16A C17A C18A 119.4(10) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C19A C18A C17A 124.6(12) . . ?
C19A C18A H18A 117.7 . . ?
C17A C18A H18A 117.7 . . ?
C18A C19A C20A 119.1(10) . . ?
C18A C19A H19A 120.5 . . ?
C20A C19A H19A 120.5 . . ?
C15A C20A C19A 118.6(8) . . ?
C15A C20A C21A 121.1(9) . . ?
C19A C20A C21A 120.3(9) . . ?
C22A C21A C20A 114.9(11) . . ?
C22A C21A H21A 122.6 . . ?
C20A C21A H21A 122.6 . . ?
C21A C22A C13A 125.0(10) . . ?
C21A C22A H22A 117.5 . . ?
C13A C22A H22A 117.5 . . ?

_refine_diff_density_max         2.522
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.162

####################################################################### 
# 
# 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_Himali39
_database_code_depnum_ccdc_archive 'CCDC 1867222'
loop_
_audit_author_name
_audit_author_address
'Frank R Fronczek'
;Louisiana State University
United States of America
;
_audit_update_record             
;
2018-09-12 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Himali39            
;
PROBLEM: Check Calcd Resid. Dens.  0.61A   From Pt1             3.96 eA-3
RESPONSE: vrf reply has been inserted into the CIF file
;
_vrf_PLAT971_Himali39_2          
;
PROBLEM: Check Calcd Resid. Dens.  0.57A   From Pt1             3.34 eA-3
RESPONSE: vrf reply into the Himali39 CIF
;
# Added during the CSD deposition process: Wednesday 12 September 2018 04:43 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H22 Cl2 N4 O2 Pt S'
_chemical_formula_sum            'C17 H22 Cl2 N4 O2 Pt S'
_chemical_formula_weight         612.43

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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.5316(5)
_cell_length_b                   9.5135(2)
_cell_length_c                   24.2020(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.872(2)
_cell_angle_gamma                90
_cell_volume                     4034.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    5775
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      36.19

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    7.345
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33042
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.291
_diffrn_reflns_theta_max         38.593
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11296
_reflns_number_gt                8144
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0294P)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         11296
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.29652(2) 0.51601(2) 0.25999(2) 0.00908(3) Uani 1 1 d . . . . .
Cl1 Cl 0.17402(4) 0.47806(8) 0.22646(3) 0.01430(12) Uani 1 1 d . . . . .
Cl2 Cl 0.34630(4) 0.47725(8) 0.17435(3) 0.01474(13) Uani 1 1 d . . . . .
S1 S 0.40730(5) 0.25938(8) 0.43016(3) 0.01370(14) Uani 1 1 d . . . . .
O1 O 0.35369(15) 0.3011(3) 0.47040(10) 0.0209(5) Uani 1 1 d . . . . .
O2 O 0.48399(15) 0.3100(3) 0.43203(10) 0.0189(5) Uani 1 1 d . . . . .
N1 N 0.25367(14) 0.5475(3) 0.33604(10) 0.0099(4) Uani 1 1 d . . . . .
N2 N 0.37051(16) 0.3112(3) 0.37050(11) 0.0130(5) Uani 1 1 d . . . . .
N3 N 0.40277(15) 0.5622(3) 0.28889(10) 0.0109(4) Uani 1 1 d . . . . .
N4 N 0.41292(16) 0.0884(3) 0.43384(12) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.22370(18) 0.6754(3) 0.34738(14) 0.0141(5) Uani 1 1 d . . . . .
H1 H 0.2289 0.7496 0.3215 0.017 Uiso 1 1 calc R U . . .
C2 C 0.1858(2) 0.7005(3) 0.39564(14) 0.0164(6) Uani 1 1 d . . . . .
H2 H 0.1657 0.7910 0.4030 0.020 Uiso 1 1 calc R U . . .
C3 C 0.1776(2) 0.5917(4) 0.43306(14) 0.0177(6) Uani 1 1 d . . . . .
H3 H 0.1499 0.6053 0.4657 0.021 Uiso 1 1 calc R U . . .
C4 C 0.21053(19) 0.4625(3) 0.42203(13) 0.0158(6) Uani 1 1 d . . . . .
H4 H 0.2067 0.3876 0.4477 0.019 Uiso 1 1 calc R U . . .
C5 C 0.24896(18) 0.4427(3) 0.37359(12) 0.0117(5) Uani 1 1 d . . . . .
C6 C 0.28689(18) 0.3043(3) 0.36137(13) 0.0128(5) Uani 1 1 d . . . . .
H6A H 0.2659 0.2305 0.3854 0.015 Uiso 1 1 calc R U . . .
H6B H 0.2751 0.2777 0.3225 0.015 Uiso 1 1 calc R U . . .
C7 C 0.42058(19) 0.3216(3) 0.32308(13) 0.0132(5) Uani 1 1 d . . . . .
H7A H 0.3920 0.2904 0.2893 0.016 Uiso 1 1 calc R U . . .
H7B H 0.4645 0.2574 0.3291 0.016 Uiso 1 1 calc R U . . .
C8 C 0.44991(18) 0.4690(3) 0.31424(13) 0.0125(5) Uani 1 1 d . . . . .
C9 C 0.52346(19) 0.5084(3) 0.33070(14) 0.0168(6) Uani 1 1 d . . . . .
H9 H 0.5566 0.4420 0.3483 0.020 Uiso 1 1 calc R U . . .
C10 C 0.5487(2) 0.6441(4) 0.32154(14) 0.0178(6) Uani 1 1 d . . . . .
H10 H 0.5992 0.6712 0.3323 0.021 Uiso 1 1 calc R U . . .
C11 C 0.49956(19) 0.7389(3) 0.29660(14) 0.0157(6) Uani 1 1 d . . . . .
H11 H 0.5153 0.8331 0.2905 0.019 Uiso 1 1 calc R U . . .
C12 C 0.42675(19) 0.6957(3) 0.28041(14) 0.0140(5) Uani 1 1 d . . . . .
H12 H 0.3928 0.7612 0.2630 0.017 Uiso 1 1 calc R U . . .
C13 C 0.47092(19) 0.0155(3) 0.40125(13) 0.0161(5) Uani 1 1 d . . . . .
H13A H 0.5170 0.0749 0.3988 0.019 Uiso 1 1 calc R U . . .
H13B H 0.4504 -0.0026 0.3633 0.019 Uiso 1 1 calc R U . . .
C14 C 0.4913(2) -0.1227(4) 0.42954(15) 0.0194(6) Uani 1 1 d . . . . .
H14A H 0.5156 -0.1033 0.4662 0.023 Uiso 1 1 calc R U . . .
H14B H 0.5286 -0.1741 0.4072 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4209(2) -0.2139(4) 0.43665(16) 0.0239(8) Uani 1 1 d . . . . .
H15A H 0.4352 -0.3000 0.4575 0.029 Uiso 1 1 calc R U . . .
H15B H 0.3998 -0.2425 0.3999 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3606(2) -0.1326(4) 0.46768(16) 0.0212(7) Uani 1 1 d . . . . .
H16A H 0.3137 -0.1901 0.4696 0.025 Uiso 1 1 calc R U . . .
H16B H 0.3796 -0.1142 0.5060 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3416(2) 0.0066(4) 0.43912(15) 0.0200(6) Uani 1 1 d . . . . .
H17A H 0.3180 -0.0112 0.4021 0.024 Uiso 1 1 calc R U . . .
H17B H 0.3049 0.0603 0.4611 0.024 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 N3 2.017(3) . ?
Pt1 N1 2.033(2) . ?
Pt1 Cl1 2.2996(8) . ?
Pt1 Cl2 2.3048(7) . ?
S1 O2 1.428(3) . ?
S1 O1 1.432(3) . ?
S1 N4 1.632(3) . ?
S1 N2 1.638(3) . ?
N1 C5 1.353(4) . ?
N1 C1 1.357(4) . ?
N2 C7 1.471(4) . ?
N2 C6 1.477(4) . ?
N3 C8 1.346(4) . ?
N3 C12 1.356(4) . ?
N4 C13 1.480(4) . ?
N4 C17 1.481(4) . ?
C1 C2 1.384(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.509(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.511(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.389(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.519(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pt1 N1 91.06(10) . . ?
N3 Pt1 Cl1 176.44(7) . . ?
N1 Pt1 Cl1 88.52(8) . . ?
N3 Pt1 Cl2 88.52(7) . . ?
N1 Pt1 Cl2 179.05(7) . . ?
Cl1 Pt1 Cl2 91.96(3) . . ?
O2 S1 O1 121.56(16) . . ?
O2 S1 N4 106.23(15) . . ?
O1 S1 N4 106.21(15) . . ?
O2 S1 N2 105.64(15) . . ?
O1 S1 N2 105.54(15) . . ?
N4 S1 N2 111.69(15) . . ?
C5 N1 C1 119.5(3) . . ?
C5 N1 Pt1 122.2(2) . . ?
C1 N1 Pt1 118.2(2) . . ?
C7 N2 C6 120.1(3) . . ?
C7 N2 S1 118.7(2) . . ?
C6 N2 S1 118.6(2) . . ?
C8 N3 C12 119.8(3) . . ?
C8 N3 Pt1 124.1(2) . . ?
C12 N3 Pt1 116.0(2) . . ?
C13 N4 C17 113.3(3) . . ?
C13 N4 S1 118.7(2) . . ?
C17 N4 S1 118.6(2) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 C6 118.3(3) . . ?
C4 C5 C6 121.0(3) . . ?
N2 C6 C5 111.9(3) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 112.8(2) . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C9 120.2(3) . . ?
N3 C8 C7 118.0(3) . . ?
C9 C8 C7 121.8(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N3 C12 C11 121.5(3) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
N4 C13 C14 108.7(3) . . ?
N4 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N4 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 C15 111.3(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 110.1(3) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 111.2(3) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 C16 108.8(3) . . ?
N4 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
N4 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?

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
O2 S1 N2 C7 32.4(3) . . . . ?
O1 S1 N2 C7 162.4(2) . . . . ?
N4 S1 N2 C7 -82.7(3) . . . . ?
O2 S1 N2 C6 -165.9(2) . . . . ?
O1 S1 N2 C6 -36.0(3) . . . . ?
N4 S1 N2 C6 79.0(2) . . . . ?
O2 S1 N4 C13 -42.4(3) . . . . ?
O1 S1 N4 C13 -173.2(2) . . . . ?
N2 S1 N4 C13 72.3(3) . . . . ?
O2 S1 N4 C17 173.3(3) . . . . ?
O1 S1 N4 C17 42.6(3) . . . . ?
N2 S1 N4 C17 -72.0(3) . . . . ?
C5 N1 C1 C2 -2.4(5) . . . . ?
Pt1 N1 C1 C2 172.6(3) . . . . ?
N1 C1 C2 C3 -0.7(5) . . . . ?
C1 C2 C3 C4 2.7(5) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C1 N1 C5 C4 3.4(5) . . . . ?
Pt1 N1 C5 C4 -171.5(2) . . . . ?
C1 N1 C5 C6 -176.4(3) . . . . ?
Pt1 N1 C5 C6 8.8(4) . . . . ?
C3 C4 C5 N1 -1.3(5) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
C7 N2 C6 C5 -103.3(3) . . . . ?
S1 N2 C6 C5 95.3(3) . . . . ?
N1 C5 C6 N2 76.4(4) . . . . ?
C4 C5 C6 N2 -103.3(3) . . . . ?
C6 N2 C7 C8 102.1(3) . . . . ?
S1 N2 C7 C8 -96.5(3) . . . . ?
C12 N3 C8 C9 -1.3(4) . . . . ?
Pt1 N3 C8 C9 177.2(2) . . . . ?
C12 N3 C8 C7 179.7(3) . . . . ?
Pt1 N3 C8 C7 -1.8(4) . . . . ?
N2 C7 C8 N3 -79.0(3) . . . . ?
N2 C7 C8 C9 102.0(3) . . . . ?
N3 C8 C9 C10 0.4(5) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C8 N3 C12 C11 0.9(4) . . . . ?
Pt1 N3 C12 C11 -177.7(2) . . . . ?
C10 C11 C12 N3 0.4(5) . . . . ?
C17 N4 C13 C14 -60.1(4) . . . . ?
S1 N4 C13 C14 153.8(2) . . . . ?
N4 C13 C14 C15 56.8(4) . . . . ?
C13 C14 C15 C16 -55.3(4) . . . . ?
C14 C15 C16 C17 54.9(4) . . . . ?
C13 N4 C17 C16 59.8(4) . . . . ?
S1 N4 C17 C16 -154.1(3) . . . . ?
C15 C16 C17 N4 -56.1(4) . . . . ?

_refine_diff_density_max         4.711
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.271

