# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2115651'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_audit_creation_date             2021-11-15T14:06:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H24 N O3 P Pt S'
_chemical_formula_sum            'C32 H24 N O3 P Pt S'
_chemical_formula_weight         728.64

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5339(8)
_cell_length_b                   11.7090(11)
_cell_length_c                   13.0973(12)
_cell_angle_alpha                82.876(3)
_cell_angle_beta                 72.589(3)
_cell_angle_gamma                71.732(3)
_cell_volume                     1324.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    145(1)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.93
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.158
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.478

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      145(1)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.072764
_diffrn_orient_matrix_ub_12      0.031151
_diffrn_orient_matrix_ub_13      -0.06049
_diffrn_orient_matrix_ub_21      -0.027498
_diffrn_orient_matrix_ub_22      0.075408
_diffrn_orient_matrix_ub_23      0.039291
_diffrn_orient_matrix_ub_31      0.084606
_diffrn_orient_matrix_ub_32      -0.037961
_diffrn_orient_matrix_ub_33      0.034744
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_number            77991
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.202
_diffrn_reflns_theta_max         27.953
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             6346
_reflns_number_gt                6106
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+0.7420P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6346
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0147
_refine_ls_wR_factor_ref         0.0366
_refine_ls_wR_factor_gt          0.0361
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.398
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.15

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.73700(2) 0.32432(2) 0.18397(2) 0.00989(3) Uani 1 1 d . . . . .
S1 S 0.73925(6) 0.58536(4) -0.10029(4) 0.01609(9) Uani 1 1 d . . . . .
P1 P 0.66570(5) 0.19402(4) 0.31010(4) 0.01106(9) Uani 1 1 d . . . . .
O1 O 0.84329(16) 0.36520(13) 0.28877(11) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.90364(18) 0.39117(15) 0.43193(12) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.77650(18) 0.46498(14) 0.07300(12) 0.0122(3) Uani 1 1 d . . . . .
C1 C 0.6687(2) 0.28303(17) 0.06602(15) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.6265(2) 0.18177(17) 0.05554(15) 0.0148(4) Uani 1 1 d . . . . .
H2 H 0.630064 0.121011 0.108501 0.018 Uiso 1 1 calc R U . . .
C3 C 0.5791(2) 0.16996(19) -0.03264(16) 0.0182(4) Uani 1 1 d . . . . .
H3 H 0.550279 0.102188 -0.036935 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5742(2) 0.25824(19) -0.11429(16) 0.0185(4) Uani 1 1 d . . . . .
H4 H 0.538123 0.251417 -0.171154 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6238(2) 0.35629(18) -0.10987(15) 0.0161(4) Uani 1 1 d . . . . .
H5 H 0.625247 0.414396 -0.165148 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6716(2) 0.36695(16) -0.02153(15) 0.0130(3) Uani 1 1 d . . . . .
C7 C 0.7288(2) 0.46503(17) -0.01174(15) 0.0129(3) Uani 1 1 d . . . . .
C8 C 0.8096(2) 0.64378(17) -0.01728(16) 0.0153(4) Uani 1 1 d . . . . .
C9 C 0.8480(2) 0.75156(19) -0.03048(17) 0.0204(4) Uani 1 1 d . . . . .
H9 H 0.838655 0.802559 -0.090002 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9003(3) 0.77959(19) 0.04821(18) 0.0229(4) Uani 1 1 d . . . . .
H10 H 0.925109 0.851347 0.041995 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9165(2) 0.70211(19) 0.13697(17) 0.0206(4) Uani 1 1 d . . . . .
H11 H 0.952997 0.723061 0.188189 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8795(2) 0.59490(18) 0.15023(16) 0.0159(4) Uani 1 1 d . . . . .
H12 H 0.891579 0.543427 0.209074 0.019 Uiso 1 1 calc R U . . .
C13 C 0.8235(2) 0.56635(17) 0.07255(15) 0.0130(3) Uani 1 1 d . . . . .
C14 C 0.5999(2) 0.26410(16) 0.43978(15) 0.0134(4) Uani 1 1 d . . . . .
C15 C 0.6741(2) 0.33912(17) 0.46469(15) 0.0143(4) Uani 1 1 d . . . . .
C16 C 0.6141(2) 0.39421(18) 0.56363(16) 0.0182(4) Uani 1 1 d . . . . .
H16 H 0.664195 0.442333 0.581137 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4815(2) 0.37852(19) 0.63603(16) 0.0206(4) Uani 1 1 d . . . . .
H17 H 0.440949 0.418196 0.700368 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4095(2) 0.3035(2) 0.61215(16) 0.0218(4) Uani 1 1 d . . . . .
H18 H 0.320967 0.291923 0.660868 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4692(2) 0.24540(18) 0.51558(16) 0.0183(4) Uani 1 1 d . . . . .
H19 H 0.421869 0.193356 0.500968 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8162(2) 0.36648(17) 0.39056(16) 0.0153(4) Uani 1 1 d . . . . .
C21 C 0.8199(2) 0.05810(17) 0.31732(15) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.8316(3) -0.0060(2) 0.41320(17) 0.0242(5) Uani 1 1 d . . . . .
H22 H 0.760446 0.022548 0.477383 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9493(3) -0.1120(2) 0.41301(19) 0.0289(5) Uani 1 1 d . . . . .
H23 H 0.956846 -0.15433 0.477056 0.035 Uiso 1 1 calc R U . . .
C24 C 1.0553(3) -0.15494(19) 0.31780(19) 0.0233(4) Uani 1 1 d . . . . .
H24 H 1.133706 -0.22622 0.317881 0.028 Uiso 1 1 calc R U . . .
C25 C 1.0448(2) -0.09180(18) 0.22204(17) 0.0194(4) Uani 1 1 d . . . . .
H25 H 1.115883 -0.120931 0.15802 0.023 Uiso 1 1 calc R U . . .
C26 C 0.9285(2) 0.01444(18) 0.22193(16) 0.0155(4) Uani 1 1 d . . . . .
H26 H 0.92259 0.057094 0.157788 0.019 Uiso 1 1 calc R U . . .
C27 C 0.5040(2) 0.14498(17) 0.30773(15) 0.0137(4) Uani 1 1 d . . . . .
C28 C 0.5120(2) 0.02409(18) 0.30659(16) 0.0172(4) Uani 1 1 d . . . . .
H28 H 0.602092 -0.035812 0.309227 0.021 Uiso 1 1 calc R U . . .
C29 C 0.3844(3) -0.0064(2) 0.30149(17) 0.0228(4) Uani 1 1 d . . . . .
H29 H 0.389811 -0.086935 0.300035 0.027 Uiso 1 1 calc R U . . .
C30 C 0.2496(3) 0.0822(2) 0.29858(17) 0.0229(4) Uani 1 1 d . . . . .
H30 H 0.165056 0.061051 0.294876 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2401(2) 0.2030(2) 0.30118(17) 0.0204(4) Uani 1 1 d . . . . .
H31 H 0.148788 0.262479 0.300673 0.024 Uiso 1 1 calc R U . . .
C32 C 0.3677(2) 0.23441(18) 0.30454(16) 0.0161(4) Uani 1 1 d . . . . .
H32 H 0.362337 0.315071 0.304666 0.019 Uiso 1 1 calc R U . . .
O3 O 0.8913(3) 0.4623(2) 0.64392(16) 0.0434(5) Uani 1 1 d . . . . .
HW2 H 0.957(5) 0.498(4) 0.630(3) 0.068(12) Uiso 1 1 d . . . . .
HW1 H 0.913(4) 0.431(3) 0.587(3) 0.060(11) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.0074(19) . ?
Pt1 N1 2.1058(15) . ?
Pt1 O1 2.1071(14) . ?
Pt1 P1 2.2073(5) . ?
S1 C7 1.7187(19) . ?
S1 C8 1.734(2) . ?
P1 C21 1.8114(19) . ?
P1 C27 1.8151(19) . ?
P1 C14 1.8267(19) . ?
O1 C20 1.281(2) . ?
O2 C20 1.238(2) . ?
N1 C7 1.319(2) . ?
N1 C13 1.393(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.93 . ?
C3 C4 1.393(3) . ?
C3 H3 0.93 . ?
C4 C5 1.385(3) . ?
C4 H4 0.93 . ?
C5 C6 1.396(3) . ?
C5 H5 0.93 . ?
C6 C7 1.450(3) . ?
C8 C9 1.398(3) . ?
C8 C13 1.406(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.93 . ?
C10 C11 1.399(3) . ?
C10 H10 0.93 . ?
C11 C12 1.385(3) . ?
C11 H11 0.93 . ?
C12 C13 1.398(3) . ?
C12 H12 0.93 . ?
C14 C19 1.401(3) . ?
C14 C15 1.406(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.513(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.93 . ?
C17 C18 1.384(3) . ?
C17 H17 0.93 . ?
C18 C19 1.388(3) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C21 C26 1.395(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.93 . ?
C23 C24 1.383(3) . ?
C23 H23 0.93 . ?
C24 C25 1.389(3) . ?
C24 H24 0.93 . ?
C25 C26 1.383(3) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C28 1.395(3) . ?
C27 C32 1.399(3) . ?
C28 C29 1.393(3) . ?
C28 H28 0.93 . ?
C29 C30 1.383(3) . ?
C29 H29 0.93 . ?
C30 C31 1.393(3) . ?
C30 H30 0.93 . ?
C31 C32 1.390(3) . ?
C31 H31 0.93 . ?
C32 H32 0.93 . ?
O3 HW2 0.83(4) . ?
O3 HW1 0.81(4) . ?

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
C1 Pt1 N1 80.59(7) . . ?
C1 Pt1 O1 170.64(6) . . ?
N1 Pt1 O1 94.36(6) . . ?
C1 Pt1 P1 100.03(6) . . ?
N1 Pt1 P1 172.35(4) . . ?
O1 Pt1 P1 86.03(4) . . ?
C7 S1 C8 89.59(9) . . ?
C21 P1 C27 106.04(9) . . ?
C21 P1 C14 107.09(9) . . ?
C27 P1 C14 102.94(9) . . ?
C21 P1 Pt1 113.35(6) . . ?
C27 P1 Pt1 117.74(6) . . ?
C14 P1 Pt1 108.76(6) . . ?
C20 O1 Pt1 135.38(13) . . ?
C7 N1 C13 111.63(16) . . ?
C7 N1 Pt1 112.29(12) . . ?
C13 N1 Pt1 135.53(13) . . ?
C2 C1 C6 115.89(17) . . ?
C2 C1 Pt1 129.81(14) . . ?
C6 C1 Pt1 114.22(13) . . ?
C3 C2 C1 121.45(18) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 120.94(18) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.26(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.27(18) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 122.94(17) . . ?
C5 C6 C7 122.85(17) . . ?
C1 C6 C7 114.21(16) . . ?
N1 C7 C6 118.40(16) . . ?
N1 C7 S1 115.39(14) . . ?
C6 C7 S1 126.21(14) . . ?
C9 C8 C13 121.41(19) . . ?
C9 C8 S1 128.36(16) . . ?
C13 C8 S1 110.23(14) . . ?
C10 C9 C8 117.57(19) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 C11 121.28(19) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.02(18) . . ?
C11 C12 H12 121 . . ?
C13 C12 H12 121 . . ?
N1 C13 C12 126.60(17) . . ?
N1 C13 C8 113.14(17) . . ?
C12 C13 C8 120.25(17) . . ?
C19 C14 C15 118.95(18) . . ?
C19 C14 P1 119.13(15) . . ?
C15 C14 P1 121.90(14) . . ?
C16 C15 C14 119.09(18) . . ?
C16 C15 C20 116.54(17) . . ?
C14 C15 C20 124.37(17) . . ?
C17 C16 C15 121.28(19) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.65(19) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.04(19) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C18 C19 C14 120.92(19) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
O2 C20 O1 121.61(18) . . ?
O2 C20 C15 117.57(17) . . ?
O1 C20 C15 120.82(17) . . ?
C26 C21 C22 119.07(18) . . ?
C26 C21 P1 117.98(14) . . ?
C22 C21 P1 122.92(15) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.96(19) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C25 C26 C21 120.50(18) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 119.76(18) . . ?
C28 C27 P1 122.98(15) . . ?
C32 C27 P1 117.24(14) . . ?
C29 C28 C27 119.66(19) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.44(19) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.21(19) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 120.17(19) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
HW2 O3 HW1 100(4) . . ?



# END of CIF
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2115654'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_audit_creation_date             2021-11-15T18:10:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C47.75 H32.75 Cl8.25 Ir N2 O2 P S2'
_chemical_formula_sum            'C47.75 H32.75 Cl8.25 Ir N2 O2 P S2'
_chemical_formula_weight         1246.26

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8070(5)
_cell_length_b                   14.4455(5)
_cell_length_c                   19.5948(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.317(2)
_cell_angle_gamma                90
_cell_volume                     4729.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    16180
_cell_measurement_theta_min      2.516
_cell_measurement_theta_max      25.681
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.4761
_exptl_absorpt_correction_T_max  0.5525
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.724

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.020053
_diffrn_orient_matrix_ub_12      0.018628
_diffrn_orient_matrix_ub_13      0.054913
_diffrn_orient_matrix_ub_21      0.055879
_diffrn_orient_matrix_ub_22      0.002306
_diffrn_orient_matrix_ub_23      0.006422
_diffrn_orient_matrix_ub_31      -0.00754
_diffrn_orient_matrix_ub_32      0.066632
_diffrn_orient_matrix_ub_33      -0.015574
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_number            34520
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             8879
_reflns_number_gt                7202
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+9.9825P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8879
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.129
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.785 0.243 0.138 93 45 '0.75 CHCl3'
2 0.785 0.257 0.638 93 45 '0.75 CHCl3'
3 0.215 0.743 0.362 93 45 '0.75 CHCl3'
4 0.215 0.757 0.862 93 45 '0.75 CHCl3'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Ir Ir -1.4442 7.9887 '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 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.8912(3) 0.5835(4) 0.7259(3) 0.0263(12) Uani 1 1 d . . . . .
C2 C 0.8774(3) 0.4896(4) 0.7119(3) 0.0320(13) Uani 1 1 d . . . . .
H2 H 0.831006 0.468736 0.670261 0.038 Uiso 1 1 calc R U . . .
C3 C 0.9343(4) 0.4265(4) 0.7612(3) 0.0400(15) Uani 1 1 d . . . . .
H4 H 0.925361 0.3632 0.753402 0.048 Uiso 1 1 calc R U . . .
C4 C 1.0040(4) 0.4591(5) 0.8218(3) 0.0417(15) Uani 1 1 d . . . . .
H5 H 1.041073 0.416254 0.854154 0.05 Uiso 1 1 calc R U . . .
C5 C 1.0208(3) 0.5518(4) 0.8364(3) 0.0372(14) Uani 1 1 d . . . . .
H6 H 1.068535 0.572089 0.876753 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9629(3) 0.6139(4) 0.7879(3) 0.0300(13) Uani 1 1 d . . . . .
C7 C 0.8682(3) 0.7373(4) 0.7173(3) 0.0294(12) Uani 1 1 d . . . . .
C8 C 0.8163(3) 0.8163(4) 0.6877(3) 0.0288(12) Uani 1 1 d . . . . .
C9 C 0.8365(4) 0.9070(4) 0.7133(3) 0.0364(14) Uani 1 1 d . . . . .
H10 H 0.888148 0.921219 0.750296 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7796(4) 0.9752(4) 0.6834(3) 0.0398(15) Uani 1 1 d . . . . .
H11 H 0.792709 1.036408 0.698863 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7019(4) 0.9517(4) 0.6297(3) 0.0377(14) Uani 1 1 d . . . . .
H12 H 0.662623 0.997357 0.612161 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6817(3) 0.8630(4) 0.6018(3) 0.0282(12) Uani 1 1 d . . . . .
H13 H 0.629861 0.849924 0.564674 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7389(3) 0.7925(4) 0.6292(3) 0.0246(11) Uani 1 1 d . . . . .
C14 C 0.5616(3) 0.7074(4) 0.4401(3) 0.0233(11) Uani 1 1 d . . . . .
C15 C 0.5876(3) 0.7628(4) 0.3986(3) 0.0285(12) Uani 1 1 d . . . . .
H16 H 0.641183 0.779708 0.419045 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5332(3) 0.7929(4) 0.3266(3) 0.0341(13) Uani 1 1 d . . . . .
H17 H 0.5506 0.828809 0.297778 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4525(4) 0.7701(4) 0.2965(3) 0.0398(15) Uani 1 1 d . . . . .
H18 H 0.416688 0.791096 0.247901 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4253(3) 0.7173(4) 0.3375(3) 0.0317(13) Uani 1 1 d . . . . .
H19 H 0.371436 0.701959 0.317331 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4804(3) 0.6868(4) 0.4104(3) 0.0282(12) Uani 1 1 d . . . . .
C20 C 0.5608(3) 0.6288(4) 0.5395(3) 0.0254(11) Uani 1 1 d . . . . .
C21 C 0.5962(3) 0.5976(4) 0.6183(3) 0.0256(12) Uani 1 1 d . . . . .
C22 C 0.5526(3) 0.5527(4) 0.6504(3) 0.0278(12) Uani 1 1 d . . . . .
H23 H 0.498694 0.539142 0.620427 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5907(3) 0.5288(4) 0.7272(3) 0.0328(13) Uani 1 1 d . . . . .
H24 H 0.563088 0.497642 0.7492 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6716(3) 0.5520(4) 0.7717(3) 0.0308(13) Uani 1 1 d . . . . .
H25 H 0.696881 0.538497 0.823897 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7148(3) 0.5952(4) 0.7385(3) 0.0305(13) Uani 1 1 d . . . . .
H26 H 0.76844 0.609552 0.768829 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6782(3) 0.6171(4) 0.6603(3) 0.0226(11) Uani 1 1 d . . . . .
C27 C 0.8839(3) 0.6077(4) 0.5493(3) 0.0284(12) Uani 1 1 d . . . . .
C28 C 0.9540(3) 0.6460(4) 0.6076(3) 0.0362(14) Uani 1 1 d . . . . .
H28 H 0.953222 0.705431 0.625436 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0241(4) 0.5954(5) 0.6386(3) 0.0466(17) Uani 1 1 d . . . . .
H29 H 1.070237 0.62084 0.67776 0.056 Uiso 1 1 calc R U . . .
C30 C 1.0266(4) 0.5072(5) 0.6121(4) 0.0473(17) Uani 1 1 d . . . . .
H30 H 1.074337 0.474052 0.632431 0.057 Uiso 1 1 calc R U . . .
C31 C 0.9574(4) 0.4689(5) 0.5550(4) 0.0461(17) Uani 1 1 d . . . . .
H31 H 0.958486 0.409512 0.537168 0.055 Uiso 1 1 calc R U . . .
C32 C 0.8867(3) 0.5185(4) 0.5243(3) 0.0355(14) Uani 1 1 d . . . . .
H32 H 0.840376 0.491745 0.486378 0.043 Uiso 1 1 calc R U . . .
C33 C 0.8256(3) 0.7862(4) 0.4894(3) 0.0276(12) Uani 1 1 d . . . . .
C38 C 0.7953(3) 0.8697(4) 0.5004(3) 0.0298(12) Uani 1 1 d . . . . .
H38 H 0.757772 0.86936 0.518901 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8205(4) 0.9540(4) 0.4839(3) 0.0362(14) Uani 1 1 d . . . . .
H37 H 0.800194 1.009473 0.49162 0.043 Uiso 1 1 calc R U . . .
C36 C 0.8761(3) 0.9539(4) 0.4559(3) 0.0359(14) Uani 1 1 d . . . . .
H36 H 0.892377 1.009593 0.443818 0.043 Uiso 1 1 calc R U . . .
C35 C 0.9074(4) 0.8716(4) 0.4459(4) 0.0385(14) Uani 1 1 d . . . . .
H35 H 0.945599 0.872219 0.428134 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8822(3) 0.7877(4) 0.4622(3) 0.0347(13) Uani 1 1 d . . . . .
H34 H 0.903154 0.732461 0.454912 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7289(3) 0.6231(4) 0.4194(3) 0.0261(12) Uani 1 1 d . . . . .
C40 C 0.7175(4) 0.6659(4) 0.3510(3) 0.0333(13) Uani 1 1 d . . . . .
H40 H 0.74518 0.720092 0.353223 0.04 Uiso 1 1 calc R U . . .
C41 C 0.6655(4) 0.6287(5) 0.2796(3) 0.0396(15) Uani 1 1 d . . . . .
H41 H 0.658415 0.658437 0.234825 0.048 Uiso 1 1 calc R U . . .
C42 C 0.6244(3) 0.5479(4) 0.2754(3) 0.0366(14) Uani 1 1 d . . . . .
H42 H 0.588879 0.523897 0.227772 0.044 Uiso 1 1 calc R U . . .
C43 C 0.6361(3) 0.5029(4) 0.3417(3) 0.0319(13) Uani 1 1 d . . . . .
H43 H 0.609961 0.447153 0.338485 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6869(3) 0.5402(4) 0.4141(3) 0.0261(12) Uani 1 1 d . . . . .
C45 C 0.6985(3) 0.4859(4) 0.4835(3) 0.0269(12) Uani 1 1 d . . . . .
C47 C 0.8017(4) 0.2533(5) 0.4069(4) 0.0541(18) Uani 1 1 d . . . . .
H47 H 0.794258 0.270472 0.451604 0.065 Uiso 1 1 calc R U . . .
C46 C 0.5873(4) 0.1218(4) 0.4497(3) 0.0406(15) Uani 1 1 d . . . . .
H46 H 0.642437 0.143468 0.47984 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53622(15) 0.19954(15) 0.37303(11) 0.0764(6) Uani 1 1 d . . . . .
Cl2 Cl 0.54048(11) 0.11970(12) 0.50903(11) 0.0535(4) Uani 1 1 d . . . . .
Cl3 Cl 0.58927(12) 0.00971(13) 0.41562(10) 0.0605(5) Uani 1 1 d . . . . .
Cl4 Cl 0.77846(11) 0.34986(12) 0.34595(12) 0.0572(5) Uani 1 1 d . . . . .
Cl5 Cl 0.90199(11) 0.21996(13) 0.43968(14) 0.0742(6) Uani 1 1 d . . . . .
Cl6 Cl 0.73736(15) 0.16292(16) 0.36013(16) 0.1067(11) Uani 1 1 d . . . . .
Ir Ir 0.72875(2) 0.66177(2) 0.59282(2) 0.02193(8) Uani 1 1 d . . . . .
N1 N 0.8407(3) 0.6555(3) 0.6865(3) 0.0256(10) Uani 1 1 d . . . . .
N2 N 0.6072(2) 0.6713(3) 0.5145(2) 0.0234(9) Uani 1 1 d . . . . .
O1 O 0.6842(2) 0.3967(2) 0.4697(2) 0.0345(9) Uani 1 1 d . . . . .
O2 O 0.7187(2) 0.5169(2) 0.5486(2) 0.0263(8) Uani 1 1 d . . . . .
P P 0.79209(8) 0.67678(9) 0.51201(8) 0.0246(3) Uani 1 1 d . . . . .
S2 S 0.96299(9) 0.73450(11) 0.79500(8) 0.0355(3) Uani 1 1 d . . . . .
S3 S 0.46120(8) 0.62496(10) 0.47544(8) 0.0307(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.381(6) . ?
C1 C2 1.384(8) . ?
C1 C6 1.409(7) . ?
C2 C3 1.400(8) . ?
C2 H2 0.93 . ?
C3 C4 1.386(8) . ?
C3 H4 0.93 . ?
C4 C5 1.376(9) . ?
C4 H5 0.93 . ?
C5 C6 1.394(8) . ?
C5 H6 0.93 . ?
C6 S2 1.748(6) . ?
C7 N1 1.319(7) . ?
C7 C8 1.439(8) . ?
C7 S2 1.734(6) . ?
C8 C9 1.392(7) . ?
C8 C13 1.421(7) . ?
C9 C10 1.373(8) . ?
C9 H10 0.93 . ?
C10 C11 1.396(9) . ?
C10 H11 0.93 . ?
C11 C12 1.377(8) . ?
C11 H12 0.93 . ?
C12 C13 1.398(7) . ?
C12 H13 0.93 . ?
C13 Ir 1.996(5) . ?
C14 C15 1.381(7) . ?
C14 C19 1.394(7) . ?
C14 N2 1.409(6) . ?
C15 C16 1.380(7) . ?
C15 H16 0.93 . ?
C16 C17 1.391(8) . ?
C16 H17 0.93 . ?
C17 C18 1.366(8) . ?
C17 H18 0.93 . ?
C18 C19 1.396(7) . ?
C18 H19 0.93 . ?
C19 S3 1.725(6) . ?
C20 N2 1.329(7) . ?
C20 C21 1.445(7) . ?
C20 S3 1.711(5) . ?
C21 C26 1.403(7) . ?
C21 C22 1.402(7) . ?
C22 C23 1.380(8) . ?
C22 H23 0.93 . ?
C23 C24 1.404(8) . ?
C23 H24 0.93 . ?
C24 C25 1.397(8) . ?
C24 H25 0.93 . ?
C25 C26 1.398(7) . ?
C25 H26 0.93 . ?
C26 Ir 2.055(5) . ?
C27 C32 1.389(8) . ?
C27 C28 1.402(8) . ?
C27 P 1.831(5) . ?
C28 C29 1.382(9) . ?
C28 H28 0.93 . ?
C29 C30 1.384(10) . ?
C29 H29 0.93 . ?
C30 C31 1.385(9) . ?
C30 H30 0.93 . ?
C31 C32 1.382(8) . ?
C31 H31 0.93 . ?
C32 H32 0.93 . ?
C33 C34 1.391(7) . ?
C33 C38 1.392(8) . ?
C33 P 1.831(5) . ?
C38 C37 1.396(8) . ?
C38 H38 0.93 . ?
C37 C36 1.386(8) . ?
C37 H37 0.93 . ?
C36 C35 1.380(8) . ?
C36 H36 0.93 . ?
C35 C34 1.391(8) . ?
C35 H35 0.93 . ?
C34 H34 0.93 . ?
C39 C40 1.401(7) . ?
C39 C44 1.412(7) . ?
C39 P 1.824(5) . ?
C40 C41 1.395(8) . ?
C40 H40 0.93 . ?
C41 C42 1.381(8) . ?
C41 H41 0.93 . ?
C42 C43 1.378(8) . ?
C42 H42 0.93 . ?
C43 C44 1.404(7) . ?
C43 H43 0.93 . ?
C44 C45 1.496(7) . ?
C45 O2 1.235(6) . ?
C45 O1 1.318(6) . ?
C47 Cl6 1.729(7) . ?
C47 Cl4 1.757(7) . ?
C47 Cl5 1.757(7) . ?
C47 H47 0.98 . ?
C46 Cl2 1.751(7) . ?
C46 Cl3 1.759(7) . ?
C46 Cl1 1.765(6) . ?
C46 H46 0.98 . ?
Ir N1 2.065(4) . ?
Ir N2 2.093(4) . ?
Ir O2 2.240(3) . ?
Ir P 2.3884(14) . ?

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 C1 C2 127.5(5) . . ?
N1 C1 C6 112.8(5) . . ?
C2 C1 C6 119.6(5) . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H4 120.2 . . ?
C2 C3 H4 120.2 . . ?
C5 C4 C3 123.1(6) . . ?
C5 C4 H5 118.5 . . ?
C3 C4 H5 118.5 . . ?
C4 C5 C6 116.8(5) . . ?
C4 C5 H6 121.6 . . ?
C6 C5 H6 121.6 . . ?
C5 C6 C1 121.8(5) . . ?
C5 C6 S2 128.0(4) . . ?
C1 C6 S2 110.2(4) . . ?
N1 C7 C8 118.3(5) . . ?
N1 C7 S2 114.2(4) . . ?
C8 C7 S2 127.3(4) . . ?
C9 C8 C13 121.8(5) . . ?
C9 C8 C7 125.4(5) . . ?
C13 C8 C7 112.8(5) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H10 120.3 . . ?
C8 C9 H10 120.3 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H11 120.4 . . ?
C11 C10 H11 120.4 . . ?
C12 C11 C10 121.9(6) . . ?
C12 C11 H12 119.1 . . ?
C10 C11 H12 119.1 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H13 119.9 . . ?
C13 C12 H13 119.9 . . ?
C12 C13 C8 117.2(5) . . ?
C12 C13 Ir 128.4(4) . . ?
C8 C13 Ir 114.3(4) . . ?
C15 C14 C19 119.6(5) . . ?
C15 C14 N2 127.7(5) . . ?
C19 C14 N2 112.5(5) . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H16 120.4 . . ?
C14 C15 H16 120.4 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H17 119.6 . . ?
C17 C16 H17 119.6 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H18 119.6 . . ?
C16 C17 H18 119.6 . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H19 120.8 . . ?
C19 C18 H19 120.8 . . ?
C14 C19 C18 121.1(5) . . ?
C14 C19 S3 111.3(4) . . ?
C18 C19 S3 127.6(4) . . ?
N2 C20 C21 118.5(5) . . ?
N2 C20 S3 115.3(4) . . ?
C21 C20 S3 125.9(4) . . ?
C26 C21 C22 122.7(5) . . ?
C26 C21 C20 114.2(5) . . ?
C22 C21 C20 123.1(5) . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H23 120.4 . . ?
C21 C22 H23 120.4 . . ?
C22 C23 C24 119.3(5) . . ?
C22 C23 H24 120.3 . . ?
C24 C23 H24 120.3 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H25 119.6 . . ?
C23 C24 H25 119.6 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H26 119.6 . . ?
C24 C25 H26 119.6 . . ?
C25 C26 C21 117.0(5) . . ?
C25 C26 Ir 129.5(4) . . ?
C21 C26 Ir 113.1(3) . . ?
C32 C27 C28 118.7(5) . . ?
C32 C27 P 123.1(4) . . ?
C28 C27 P 118.2(4) . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C28 C29 C30 120.8(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 119.3(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C34 C33 C38 119.0(5) . . ?
C34 C33 P 121.0(4) . . ?
C38 C33 P 120.0(4) . . ?
C33 C38 C37 120.8(5) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C36 C37 C38 119.2(6) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C40 C39 C44 118.0(5) . . ?
C40 C39 P 120.5(4) . . ?
C44 C39 P 121.4(4) . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 120.1(6) . . ?
C42 C41 H41 120 . . ?
C40 C41 H41 120 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 120.8(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 119.9(5) . . ?
C43 C44 C45 117.7(5) . . ?
C39 C44 C45 122.3(5) . . ?
O2 C45 O1 120.2(5) . . ?
O2 C45 C44 126.6(5) . . ?
O1 C45 C44 113.2(5) . . ?
Cl6 C47 Cl4 110.1(4) . . ?
Cl6 C47 Cl5 111.1(4) . . ?
Cl4 C47 Cl5 110.9(4) . . ?
Cl6 C47 H47 108.2 . . ?
Cl4 C47 H47 108.2 . . ?
Cl5 C47 H47 108.2 . . ?
Cl2 C46 Cl3 109.9(4) . . ?
Cl2 C46 Cl1 109.5(4) . . ?
Cl3 C46 Cl1 111.1(3) . . ?
Cl2 C46 H46 108.8 . . ?
Cl3 C46 H46 108.8 . . ?
Cl1 C46 H46 108.8 . . ?
C13 Ir C26 93.7(2) . . ?
C13 Ir N1 80.35(19) . . ?
C26 Ir N1 89.94(18) . . ?
C13 Ir N2 95.33(19) . . ?
C26 Ir N2 79.62(18) . . ?
N1 Ir N2 168.47(16) . . ?
C13 Ir O2 177.81(17) . . ?
C26 Ir O2 88.50(17) . . ?
N1 Ir O2 100.01(15) . . ?
N2 Ir O2 84.72(14) . . ?
C13 Ir P 98.96(15) . . ?
C26 Ir P 166.89(15) . . ?
N1 Ir P 88.70(12) . . ?
N2 Ir P 102.58(12) . . ?
O2 Ir P 78.90(10) . . ?
C7 N1 C1 113.2(5) . . ?
C7 N1 Ir 113.2(4) . . ?
C1 N1 Ir 133.5(4) . . ?
C20 N2 C14 111.1(4) . . ?
C20 N2 Ir 112.4(3) . . ?
C14 N2 Ir 136.4(3) . . ?
C45 O2 Ir 132.0(3) . . ?
C39 P C27 103.3(2) . . ?
C39 P C33 105.4(2) . . ?
C27 P C33 101.6(2) . . ?
C39 P Ir 108.98(18) . . ?
C27 P Ir 110.62(17) . . ?
C33 P Ir 124.82(18) . . ?
C7 S2 C6 89.5(3) . . ?
C20 S3 C19 89.7(3) . . ?



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2115650'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_audit_creation_date             2021-11-16T12:19:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C15 H14 Cl N O Pt S2'
_chemical_formula_sum            'C15 H14 Cl N O Pt S2'
_chemical_formula_weight         518.93
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.9444(6)
_cell_length_b                   10.8982(10)
_cell_length_c                   24.027(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1556.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.91
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.166
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.15
_shelx_estimated_absorpt_T_max   0.303

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.098698
_diffrn_orient_matrix_ub_12      0.05718
_diffrn_orient_matrix_ub_13      0.021525
_diffrn_orient_matrix_ub_21      0.127653
_diffrn_orient_matrix_ub_22      0.018351
_diffrn_orient_matrix_ub_23      0.025798
_diffrn_orient_matrix_ub_31      0.047581
_diffrn_orient_matrix_ub_32      0.069378
_diffrn_orient_matrix_ub_33      -0.024564
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_number            85598
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.531
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.708
_reflns_number_total             3185
_reflns_number_gt                3170
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+2.8601P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3185
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(11)
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.142

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'

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 0.33075(4) 0.61953(2) 0.63711(2) 0.02283(8) Uani 1 1 d . . . . .
Cl1 Cl 0.1933(5) 0.72560(18) 0.71700(9) 0.0512(6) Uani 1 1 d . . . . .
S1 S 0.9005(3) 0.83758(19) 0.56690(10) 0.0398(5) Uani 1 1 d . . . . .
S2 S 0.1515(3) 0.45437(14) 0.66809(7) 0.0294(3) Uani 1 1 d . . . . .
O1 O 0.1318(14) 0.3439(5) 0.6342(3) 0.0605(19) Uani 1 1 d . . . . .
N1 N 0.5291(10) 0.7663(5) 0.6106(2) 0.0252(12) Uani 1 1 d . . . . .
C1 C 0.5040(13) 0.5357(6) 0.5750(3) 0.0265(13) Uani 1 1 d . . . . .
C2 C 0.4790(17) 0.4218(7) 0.5504(3) 0.0409(19) Uani 1 1 d . . . . .
H2 H 0.355506 0.373841 0.559969 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6283(17) 0.3776(8) 0.5128(4) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.601241 0.301951 0.496188 0.057 Uiso 1 1 calc R U . . .
C4 C 0.822(2) 0.4431(8) 0.4983(4) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.926799 0.410091 0.473729 0.061 Uiso 1 1 calc R U . . .
C5 C 0.8548(16) 0.5585(7) 0.5215(3) 0.0389(18) Uani 1 1 d . . . . .
H5 H 0.981625 0.604536 0.512676 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6941(12) 0.6041(6) 0.5584(3) 0.0269(13) Uani 1 1 d . . . . .
C7 C 0.6995(13) 0.7287(6) 0.5799(3) 0.0291(15) Uani 1 1 d . . . . .
C8 C 0.7404(14) 0.9441(7) 0.6028(3) 0.0348(17) Uani 1 1 d . . . . .
C9 C 0.7859(17) 1.0696(8) 0.6116(4) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.92022 1.104725 0.599682 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6248(18) 1.1383(7) 0.6383(4) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.651781 1.221279 0.644537 0.06 Uiso 1 1 calc R U . . .
C11 C 0.4224(19) 1.0877(7) 0.6564(4) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.314058 1.137167 0.673026 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3831(14) 0.9633(7) 0.6495(3) 0.0360(17) Uani 1 1 d . . . . .
H12 H 0.24987 0.928386 0.662183 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5437(13) 0.8913(7) 0.6236(3) 0.0302(15) Uani 1 1 d . . . . .
C14 C 0.2807(14) 0.4124(9) 0.7317(4) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.295822 0.483574 0.754966 0.071 Uiso 1 1 calc R U . . .
H14B H 0.189515 0.352326 0.750347 0.071 Uiso 1 1 calc R U . . .
H14C H 0.426757 0.378417 0.724425 0.071 Uiso 1 1 calc R U . . .
C15 C -0.1214(14) 0.4890(9) 0.6903(5) 0.052(3) Uani 1 1 d . . . . .
H15A H -0.118361 0.561484 0.712976 0.078 Uiso 1 1 calc R U . . .
H15B H -0.215769 0.502845 0.658487 0.078 Uiso 1 1 calc R U . . .
H15C H -0.179808 0.421629 0.7116 0.078 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.031(7) . ?
Pt1 N1 2.087(6) . ?
Pt1 S2 2.2201(17) . ?
Pt1 Cl1 2.3851(19) . ?
S1 C7 1.713(7) . ?
S1 C8 1.731(9) . ?
S2 O1 1.459(6) . ?
S2 C15 1.749(9) . ?
S2 C14 1.772(9) . ?
N1 C7 1.317(10) . ?
N1 C13 1.400(9) . ?
C1 C2 1.383(10) . ?
C1 C6 1.411(10) . ?
C2 C3 1.354(12) . ?
C2 H2 0.93 . ?
C3 C4 1.399(15) . ?
C3 H3 0.93 . ?
C4 C5 1.390(12) . ?
C4 H4 0.93 . ?
C5 C6 1.394(10) . ?
C5 H5 0.93 . ?
C6 C7 1.454(9) . ?
C8 C13 1.395(11) . ?
C8 C9 1.411(11) . ?
C9 C10 1.375(15) . ?
C9 H9 0.93 . ?
C10 C11 1.393(14) . ?
C10 H10 0.93 . ?
C11 C12 1.386(11) . ?
C11 H11 0.93 . ?
C12 C13 1.383(11) . ?
C12 H12 0.93 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?

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
C1 Pt1 N1 80.4(3) . . ?
C1 Pt1 S2 97.2(2) . . ?
N1 Pt1 S2 174.24(18) . . ?
C1 Pt1 Cl1 169.6(2) . . ?
N1 Pt1 Cl1 93.89(17) . . ?
S2 Pt1 Cl1 87.63(7) . . ?
C7 S1 C8 89.4(4) . . ?
O1 S2 C15 105.9(5) . . ?
O1 S2 C14 107.7(5) . . ?
C15 S2 C14 101.2(5) . . ?
O1 S2 Pt1 121.4(3) . . ?
C15 S2 Pt1 111.9(3) . . ?
C14 S2 Pt1 106.9(3) . . ?
C7 N1 C13 112.3(6) . . ?
C7 N1 Pt1 111.5(4) . . ?
C13 N1 Pt1 135.5(5) . . ?
C2 C1 C6 116.0(7) . . ?
C2 C1 Pt1 131.6(6) . . ?
C6 C1 Pt1 112.1(5) . . ?
C3 C2 C1 122.2(9) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 121.6(8) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.5(8) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 118.8(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 122.7(7) . . ?
C5 C6 C7 123.0(7) . . ?
C1 C6 C7 114.2(6) . . ?
N1 C7 C6 118.2(6) . . ?
N1 C7 S1 115.0(5) . . ?
C6 C7 S1 126.7(6) . . ?
C13 C8 C9 120.5(8) . . ?
C13 C8 S1 111.3(6) . . ?
C9 C8 S1 128.2(7) . . ?
C10 C9 C8 117.6(8) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 C11 122.1(7) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 119.7(9) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.5(8) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C8 120.4(7) . . ?
C12 C13 N1 127.5(7) . . ?
C8 C13 N1 111.9(7) . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2115655'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_audit_creation_date             2021-11-15T18:39:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C48.50 H39 Ir N2 O4.50 P S3'
_chemical_formula_sum            'C48.50 H39 Ir N2 O4.50 P S3'
_chemical_formula_weight         1041.16

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   12.210(3)
_cell_length_b                   18.957(5)
_cell_length_c                   18.462(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.050(12)
_cell_angle_gamma                90
_cell_volume                     4249(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5659
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      28.3
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.133
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.662

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.052133
_diffrn_orient_matrix_ub_12      -0.001675
_diffrn_orient_matrix_ub_13      0.038265
_diffrn_orient_matrix_ub_21      -0.046944
_diffrn_orient_matrix_ub_22      0.036674
_diffrn_orient_matrix_ub_23      -0.026991
_diffrn_orient_matrix_ub_31      -0.043148
_diffrn_orient_matrix_ub_32      -0.037878
_diffrn_orient_matrix_ub_33      -0.027825
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_number            99536
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             10160
_reflns_number_gt                9561
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+5.9098P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10160
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.017
_refine_ls_wR_factor_ref         0.0421
_refine_ls_wR_factor_gt          0.0405
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.91
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ir Ir 0.46003(2) 0.24614(2) 0.58912(2) 0.01156(2) Uani 1 1 d . . . . .
N1 N 0.51412(12) 0.14888(8) 0.62679(8) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.41699(12) 0.33757(8) 0.53062(8) 0.0142(3) Uani 1 1 d . . . . .
O1 O 0.56425(10) 0.30612(6) 0.67228(7) 0.0142(2) Uani 1 1 d . . . . .
O2 O 0.57376(11) 0.42873(7) 0.63309(7) 0.0196(3) Uani 1 1 d . . . . .
O3 O 0.62897(11) 0.39464(7) 0.75879(7) 0.0201(3) Uani 1 1 d . . . . .
O4 O 0.97801(16) 0.41041(11) 0.68422(12) 0.0513(5) Uani 1 1 d . . . . .
P1 P 0.35093(4) 0.25501(2) 0.68891(2) 0.01092(8) Uani 1 1 d . . . . .
S1 S 0.50884(4) 0.01323(2) 0.61944(3) 0.02119(9) Uani 1 1 d . . . . .
S2 S 0.46422(4) 0.43265(3) 0.43847(2) 0.01861(9) Uani 1 1 d . . . . .
S3 S 0.55792(3) 0.38153(2) 0.69268(2) 0.01296(8) Uani 1 1 d . . . . .
C1 C 0.60122(14) 0.12599(9) 0.67653(10) 0.0146(3) Uani 1 1 d . . . . .
C2 C 0.67442(14) 0.16803(10) 0.72077(10) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.669363 0.218026 0.719182 0.019 Uiso 1 1 calc R U . . .
C3 C 0.75493(15) 0.13441(10) 0.76720(10) 0.0188(4) Uani 1 1 d . . . . .
H3 H 0.804533 0.161996 0.798614 0.023 Uiso 1 1 calc R U . . .
C4 C 0.76466(16) 0.06083(10) 0.76880(11) 0.0207(4) Uani 1 1 d . . . . .
H4 H 0.821441 0.039446 0.800525 0.025 Uiso 1 1 calc R U . . .
C5 C 0.69295(16) 0.01894(10) 0.72493(11) 0.0209(4) Uani 1 1 d . . . . .
H5 H 0.699484 -0.030992 0.725807 0.025 Uiso 1 1 calc R U . . .
C6 C 0.61076(15) 0.05226(10) 0.67937(10) 0.0176(3) Uani 1 1 d . . . . .
C7 C 0.46065(15) 0.09561(10) 0.59271(10) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.37724(15) 0.11188(11) 0.53390(10) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.31487(17) 0.06144(12) 0.49206(12) 0.0260(4) Uani 1 1 d . . . . .
H9 H 0.320611 0.012821 0.504364 0.031 Uiso 1 1 calc R U . . .
C10 C 0.24482(17) 0.08357(13) 0.43257(12) 0.0297(5) Uani 1 1 d . . . . .
H10 H 0.201326 0.050247 0.403884 0.036 Uiso 1 1 calc R U . . .
C11 C 0.23852(17) 0.15477(13) 0.41510(11) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.192126 0.1695 0.373291 0.033 Uiso 1 1 calc R U . . .
C12 C 0.29852(16) 0.20498(12) 0.45734(10) 0.0215(4) Uani 1 1 d . . . . .
H12 H 0.29222 0.253382 0.444223 0.026 Uiso 1 1 calc R U . . .
C13 C 0.36847(15) 0.18490(10) 0.51931(10) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.32980(14) 0.38591(9) 0.52649(9) 0.0145(3) Uani 1 1 d . . . . .
C15 C 0.23540(14) 0.38308(10) 0.56261(9) 0.0155(3) Uani 1 1 d . . . . .
H15 H 0.222039 0.343471 0.591954 0.019 Uiso 1 1 calc R U . . .
C16 C 0.16129(15) 0.43838(10) 0.55540(10) 0.0174(3) Uani 1 1 d . . . . .
H16 H 0.098028 0.437304 0.581256 0.021 Uiso 1 1 calc R U . . .
C17 C 0.17830(16) 0.49591(10) 0.51051(10) 0.0200(4) Uani 1 1 d . . . . .
H17 H 0.127216 0.533868 0.507041 0.024 Uiso 1 1 calc R U . . .
C18 C 0.26860(16) 0.49830(10) 0.47104(11) 0.0204(4) Uani 1 1 d . . . . .
H18 H 0.279049 0.536574 0.439266 0.025 Uiso 1 1 calc R U . . .
C19 C 0.34352(15) 0.44285(10) 0.47942(10) 0.0165(3) Uani 1 1 d . . . . .
C20 C 0.49119(15) 0.35600(10) 0.48681(9) 0.0161(3) Uani 1 1 d . . . . .
C21 C 0.58472(15) 0.31104(11) 0.48097(10) 0.0179(4) Uani 1 1 d . . . . .
C22 C 0.67082(16) 0.32785(12) 0.43968(10) 0.0234(4) Uani 1 1 d . . . . .
H22 H 0.671402 0.371644 0.41471 0.028 Uiso 1 1 calc R U . . .
C23 C 0.75513(17) 0.27967(14) 0.43579(11) 0.0285(5) Uani 1 1 d . . . . .
H23 H 0.814927 0.290263 0.4086 0.034 Uiso 1 1 calc R U . . .
C24 C 0.75143(18) 0.21569(14) 0.47203(12) 0.0301(5) Uani 1 1 d . . . . .
H24 H 0.808063 0.182009 0.467968 0.036 Uiso 1 1 calc R U . . .
C25 C 0.66658(16) 0.19972(12) 0.51422(11) 0.0231(4) Uani 1 1 d . . . . .
H25 H 0.666474 0.155611 0.538631 0.028 Uiso 1 1 calc R U . . .
C26 C 0.58154(15) 0.24796(10) 0.52102(10) 0.0174(4) Uani 1 1 d . . . . .
C27 C 0.42214(15) 0.39721(10) 0.71587(10) 0.0170(3) Uani 1 1 d . . . . .
C28 C 0.33938(14) 0.34652(9) 0.72088(9) 0.0141(3) Uani 1 1 d . . . . .
C29 C 0.24062(16) 0.36904(10) 0.74551(11) 0.0209(4) Uani 1 1 d . . . . .
H29 H 0.18387 0.335596 0.750265 0.025 Uiso 1 1 calc R U . . .
C30 C 0.22368(19) 0.43893(12) 0.76311(15) 0.0352(5) Uani 1 1 d . . . . .
H30 H 0.155827 0.452979 0.779545 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3056(2) 0.48829(13) 0.75675(18) 0.0468(7) Uani 1 1 d . . . . .
H31 H 0.294009 0.536349 0.76835 0.056 Uiso 1 1 calc R U . . .
C32 C 0.40388(18) 0.46734(11) 0.73355(15) 0.0332(5) Uani 1 1 d . . . . .
H32 H 0.460222 0.501231 0.729512 0.04 Uiso 1 1 calc R U . . .
C33 C 0.21166(14) 0.21838(9) 0.68236(10) 0.0136(3) Uani 1 1 d . . . . .
C34 C 0.15462(15) 0.20754(10) 0.61366(10) 0.0183(4) Uani 1 1 d . . . . .
H34 H 0.186989 0.221293 0.571247 0.022 Uiso 1 1 calc R U . . .
C35 C 0.05074(16) 0.17673(11) 0.60698(12) 0.0248(4) Uani 1 1 d . . . . .
H35 H 0.012227 0.170102 0.560021 0.03 Uiso 1 1 calc R U . . .
C36 C 0.00293(16) 0.15562(11) 0.66820(12) 0.0249(4) Uani 1 1 d . . . . .
H36 H -0.067561 0.133869 0.663299 0.03 Uiso 1 1 calc R U . . .
C37 C 0.05871(16) 0.16644(10) 0.73682(12) 0.0223(4) Uani 1 1 d . . . . .
H37 H 0.02615 0.152261 0.779014 0.027 Uiso 1 1 calc R U . . .
C38 C 0.16184(15) 0.19790(10) 0.74388(10) 0.0180(4) Uani 1 1 d . . . . .
H38 H 0.19906 0.205635 0.791037 0.022 Uiso 1 1 calc R U . . .
C39 C 0.41702(14) 0.20920(9) 0.76896(9) 0.0140(3) Uani 1 1 d . . . . .
C40 C 0.40835(15) 0.13564(10) 0.77189(10) 0.0174(3) Uani 1 1 d . . . . .
H40 H 0.364296 0.11124 0.734454 0.021 Uiso 1 1 calc R U . . .
C41 C 0.46373(17) 0.09800(11) 0.82918(11) 0.0232(4) Uani 1 1 d . . . . .
H41 H 0.457907 0.048064 0.830642 0.028 Uiso 1 1 calc R U . . .
C42 C 0.52762(16) 0.13359(12) 0.88431(11) 0.0252(4) Uani 1 1 d . . . . .
H42 H 0.565962 0.107981 0.923315 0.03 Uiso 1 1 calc R U . . .
C43 C 0.53528(16) 0.20635(12) 0.88228(10) 0.0226(4) Uani 1 1 d . . . . .
H43 H 0.578063 0.230568 0.920451 0.027 Uiso 1 1 calc R U . . .
C44 C 0.48081(15) 0.24447(10) 0.82475(10) 0.0172(4) Uani 1 1 d . . . . .
H44 H 0.487127 0.294395 0.823543 0.021 Uiso 1 1 calc R U . . .
C45 C 0.8522(2) 0.33031(14) 0.62279(14) 0.0371(5) Uani 1 1 d . . . . .
H45A H 0.806911 0.291209 0.637465 0.056 Uiso 1 1 calc R U . . .
H45B H 0.804576 0.366582 0.598297 0.056 Uiso 1 1 calc R U . . .
H45C H 0.903317 0.312818 0.589397 0.056 Uiso 1 1 calc R U . . .
C46 C 0.91607(17) 0.36129(12) 0.68873(13) 0.0281(4) Uani 1 1 d . . . . .
C47 C 0.8984(2) 0.32930(13) 0.76053(14) 0.0376(5) Uani 1 1 d . . . . .
H47A H 0.84563 0.290363 0.752942 0.056 Uiso 1 1 calc R U . . .
H47B H 0.96858 0.311379 0.784095 0.056 Uiso 1 1 calc R U . . .
H47C H 0.869384 0.365153 0.79164 0.056 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ir C13 1.9886(19) . ?
Ir C26 2.0436(19) . ?
Ir N1 2.0548(16) . ?
Ir N2 2.0802(15) . ?
Ir O1 2.2039(13) . ?
Ir P1 2.3903(7) . ?
N1 C7 1.325(2) . ?
N1 C1 1.399(2) . ?
N2 C20 1.323(2) . ?
N2 C14 1.401(2) . ?
O1 S3 1.4826(13) . ?
O2 S3 1.4468(13) . ?
O3 S3 1.4425(14) . ?
O4 C46 1.208(3) . ?
P1 C39 1.8270(18) . ?
P1 C33 1.8290(18) . ?
P1 C28 1.8427(18) . ?
S1 C7 1.723(2) . ?
S1 C6 1.741(2) . ?
S2 C20 1.7189(19) . ?
S2 C19 1.7365(19) . ?
S3 C27 1.7803(19) . ?
C1 C2 1.395(3) . ?
C1 C6 1.403(2) . ?
C2 C3 1.389(2) . ?
C2 H2 0.95 . ?
C3 C4 1.400(3) . ?
C3 H3 0.95 . ?
C4 C5 1.380(3) . ?
C4 H4 0.95 . ?
C5 C6 1.391(3) . ?
C5 H5 0.95 . ?
C7 C8 1.441(3) . ?
C8 C9 1.402(3) . ?
C8 C13 1.412(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.95 . ?
C10 C11 1.388(3) . ?
C10 H10 0.95 . ?
C11 C12 1.390(3) . ?
C11 H11 0.95 . ?
C12 C13 1.406(3) . ?
C12 H12 0.95 . ?
C14 C15 1.392(2) . ?
C14 C19 1.407(2) . ?
C15 C16 1.382(3) . ?
C15 H15 0.95 . ?
C16 C17 1.398(3) . ?
C16 H16 0.95 . ?
C17 C18 1.385(3) . ?
C17 H17 0.95 . ?
C18 C19 1.391(3) . ?
C18 H18 0.95 . ?
C20 C21 1.438(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.95 . ?
C23 C24 1.388(3) . ?
C23 H23 0.95 . ?
C24 C25 1.394(3) . ?
C24 H24 0.95 . ?
C25 C26 1.399(3) . ?
C25 H25 0.95 . ?
C27 C32 1.393(3) . ?
C27 C28 1.404(2) . ?
C28 C29 1.399(3) . ?
C29 C30 1.385(3) . ?
C29 H29 0.95 . ?
C30 C31 1.384(3) . ?
C30 H30 0.95 . ?
C31 C32 1.374(3) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C34 1.396(2) . ?
C33 C38 1.399(3) . ?
C34 C35 1.390(3) . ?
C34 H34 0.95 . ?
C35 C36 1.385(3) . ?
C35 H35 0.95 . ?
C36 C37 1.389(3) . ?
C36 H36 0.95 . ?
C37 C38 1.387(3) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 C44 1.395(3) . ?
C39 C40 1.400(3) . ?
C40 C41 1.391(3) . ?
C40 H40 0.95 . ?
C41 C42 1.390(3) . ?
C41 H41 0.95 . ?
C42 C43 1.383(3) . ?
C42 H42 0.95 . ?
C43 C44 1.394(3) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 C46 1.495(3) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.494(3) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?

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
C13 Ir C26 90.35(8) . . ?
C13 Ir N1 80.45(7) . . ?
C26 Ir N1 89.72(7) . . ?
C13 Ir N2 93.21(7) . . ?
C26 Ir N2 80.01(7) . . ?
N1 Ir N2 167.94(6) . . ?
C13 Ir O1 175.19(6) . . ?
C26 Ir O1 90.95(6) . . ?
N1 Ir O1 94.92(5) . . ?
N2 Ir O1 91.57(5) . . ?
C13 Ir P1 102.69(6) . . ?
C26 Ir P1 166.56(5) . . ?
N1 Ir P1 89.29(4) . . ?
N2 Ir P1 102.17(4) . . ?
O1 Ir P1 75.79(4) . . ?
C7 N1 C1 112.20(15) . . ?
C7 N1 Ir 113.48(12) . . ?
C1 N1 Ir 134.07(12) . . ?
C20 N2 C14 111.06(15) . . ?
C20 N2 Ir 112.68(12) . . ?
C14 N2 Ir 136.25(12) . . ?
S3 O1 Ir 129.25(7) . . ?
C39 P1 C33 101.61(8) . . ?
C39 P1 C28 103.33(8) . . ?
C33 P1 C28 106.06(8) . . ?
C39 P1 Ir 110.82(6) . . ?
C33 P1 Ir 120.80(6) . . ?
C28 P1 Ir 112.39(6) . . ?
C7 S1 C6 89.79(9) . . ?
C20 S2 C19 89.60(9) . . ?
O3 S3 O2 114.84(8) . . ?
O3 S3 O1 109.77(8) . . ?
O2 S3 O1 112.86(8) . . ?
O3 S3 C27 105.07(9) . . ?
O2 S3 C27 106.39(9) . . ?
O1 S3 C27 107.27(8) . . ?
C2 C1 N1 127.07(16) . . ?
C2 C1 C6 120.10(16) . . ?
N1 C1 C6 112.83(16) . . ?
C3 C2 C1 117.84(17) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.54(18) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.93(18) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 117.79(18) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C5 C6 C1 121.78(18) . . ?
C5 C6 S1 127.81(15) . . ?
C1 C6 S1 110.41(14) . . ?
N1 C7 C8 117.92(17) . . ?
N1 C7 S1 114.75(14) . . ?
C8 C7 S1 127.05(15) . . ?
C9 C8 C13 122.51(18) . . ?
C9 C8 C7 124.64(19) . . ?
C13 C8 C7 112.75(17) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.59(19) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.52(19) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 116.61(18) . . ?
C12 C13 Ir 128.38(15) . . ?
C8 C13 Ir 115.00(13) . . ?
C15 C14 N2 127.70(16) . . ?
C15 C14 C19 118.94(16) . . ?
N2 C14 C19 113.35(16) . . ?
C16 C15 C14 119.43(17) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.79(17) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.90(17) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 117.86(17) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C18 C19 C14 121.92(17) . . ?
C18 C19 S2 127.87(15) . . ?
C14 C19 S2 110.19(13) . . ?
N2 C20 C21 119.31(16) . . ?
N2 C20 S2 115.75(14) . . ?
C21 C20 S2 124.92(14) . . ?
C22 C21 C26 122.91(18) . . ?
C22 C21 C20 123.65(18) . . ?
C26 C21 C20 113.44(16) . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 119.31(19) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 121.5(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 116.49(18) . . ?
C25 C26 Ir 129.64(15) . . ?
C21 C26 Ir 113.53(13) . . ?
C32 C27 C28 120.24(17) . . ?
C32 C27 S3 113.07(15) . . ?
C28 C27 S3 126.61(14) . . ?
C29 C28 C27 117.60(16) . . ?
C29 C28 P1 119.27(14) . . ?
C27 C28 P1 122.89(13) . . ?
C30 C29 C28 121.54(19) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 121.0(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 118.60(17) . . ?
C34 C33 P1 119.16(14) . . ?
C38 C33 P1 122.18(14) . . ?
C35 C34 C33 120.37(18) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.55(19) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.56(18) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.16(18) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 120.74(18) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C44 C39 C40 119.18(16) . . ?
C44 C39 P1 122.28(14) . . ?
C40 C39 P1 118.42(14) . . ?
C41 C40 C39 120.51(18) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 119.88(19) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 119.91(18) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 120.61(19) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 119.90(18) . . ?
C39 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 C47 121.6(2) . . ?
O4 C46 C45 121.6(2) . . ?
C47 C46 C45 116.8(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2115653'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_audit_creation_date             2021-11-09T13:39:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H30 N1 O3 P1 Pt1 S1'
_chemical_formula_sum            'C32 H30 N1 O3 P1 Pt1 S1'
_chemical_formula_weight         734.69
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   9.0583(12)
_cell_length_b                   29.188(4)
_cell_length_c                   10.3424(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.914(4)
_cell_angle_gamma                90
_cell_volume                     2732.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    9342
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.94
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.149
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.505

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      120(1)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.013395
_diffrn_orient_matrix_ub_12      -0.000698
_diffrn_orient_matrix_ub_13      -0.095563
_diffrn_orient_matrix_ub_21      -0.037274
_diffrn_orient_matrix_ub_22      0.032184
_diffrn_orient_matrix_ub_23      -0.006943
_diffrn_orient_matrix_ub_31      0.103112
_diffrn_orient_matrix_ub_32      0.011725
_diffrn_orient_matrix_ub_33      0.013366
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_number            85642
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.074
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.979
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.961
_reflns_Friedel_coverage         0.958
_reflns_number_total             6418
_reflns_number_gt                6348
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+1.9103P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     353
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0404
_refine_ls_wR_factor_gt          0.0403
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(6)
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.42718(3) 0.40556(2) 0.68290(3) 0.01951(4) Uani 1 1 d . . . . .
S1 S 0.52386(14) 0.55711(4) 0.68734(13) 0.0395(3) Uani 1 1 d . . . . .
P1 P 0.32047(10) 0.34002(3) 0.63041(9) 0.01903(17) Uani 1 1 d . . . . .
O1 O 0.5340(4) 0.37723(10) 0.8464(3) 0.0310(6) Uani 1 1 d . . . . .
O2 O 0.6469(4) 0.32941(14) 0.9809(4) 0.0463(9) Uani 1 1 d . . . . .
N1 N 0.5247(4) 0.46987(12) 0.7259(4) 0.0267(7) Uani 1 1 d . . . . .
C1 C 0.3259(4) 0.44276(13) 0.5436(4) 0.0228(7) Uani 1 1 d . . . . .
C2 C 0.2264(5) 0.42996(14) 0.4430(4) 0.0279(8) Uani 1 1 d . . . . .
H2 H 0.202577 0.399166 0.432505 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1622(5) 0.46201(15) 0.3581(4) 0.0324(9) Uani 1 1 d . . . . .
H3 H 0.09664 0.452148 0.292755 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1945(5) 0.50821(16) 0.3696(5) 0.0369(10) Uani 1 1 d . . . . .
H4 H 0.150264 0.529361 0.313322 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2926(6) 0.52230(14) 0.4653(5) 0.0360(10) Uani 1 1 d . . . . .
H5 H 0.3161 0.553207 0.473312 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3581(5) 0.49018(14) 0.5517(4) 0.0289(8) Uani 1 1 d . . . . .
C7 C 0.4639(5) 0.50219(13) 0.6527(4) 0.0284(8) Uani 1 1 d . . . . .
C8 C 0.6406(5) 0.53528(15) 0.8089(5) 0.0362(10) Uani 1 1 d . . . . .
C9 C 0.7374(6) 0.55930(17) 0.8913(6) 0.0433(12) Uani 1 1 d . . . . .
H9 H 0.746289 0.59097 0.885362 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8193(6) 0.53497(19) 0.9812(6) 0.0479(14) Uani 1 1 d . . . . .
H10 H 0.884535 0.55047 1.037005 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8070(5) 0.48703(18) 0.9911(6) 0.0432(12) Uani 1 1 d . . . . .
H11 H 0.863511 0.471281 1.053315 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7102(5) 0.46311(16) 0.9079(5) 0.0348(9) Uani 1 1 d . . . . .
H12 H 0.701424 0.431444 0.914026 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6273(5) 0.48737(14) 0.8159(4) 0.0299(9) Uani 1 1 d . . . . .
C14 C 0.3527(5) 0.29811(13) 0.7588(4) 0.0263(7) Uani 1 1 d . . . . .
H14A H 0.293531 0.30606 0.831961 0.032 Uiso 1 1 calc R U . . .
H14B H 0.321219 0.268145 0.728072 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5156(5) 0.29586(14) 0.8030(4) 0.0284(8) Uani 1 1 d . . . . .
H15A H 0.531234 0.268098 0.853194 0.034 Uiso 1 1 calc R U . . .
H15B H 0.57519 0.293596 0.727091 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5704(5) 0.33645(15) 0.8838(4) 0.0286(8) Uani 1 1 d . . . . .
C17 C 0.3903(4) 0.31326(12) 0.4859(4) 0.0225(7) Uani 1 1 d . . . . .
C18 C 0.4692(4) 0.33968(13) 0.3995(4) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.484325 0.370665 0.416222 0.03 Uiso 1 1 calc R U . . .
C19 C 0.5253(5) 0.32028(17) 0.2891(4) 0.0326(9) Uani 1 1 d . . . . .
H19 H 0.576785 0.338205 0.231536 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5039(5) 0.27382(17) 0.2651(5) 0.0379(11) Uani 1 1 d . . . . .
H20 H 0.541472 0.260613 0.191233 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4275(6) 0.24733(15) 0.3503(5) 0.0384(10) Uani 1 1 d . . . . .
H21 H 0.41398 0.216287 0.333487 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3698(5) 0.26648(14) 0.4616(4) 0.0311(9) Uani 1 1 d . . . . .
H22 H 0.318555 0.248369 0.518921 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1204(4) 0.34164(12) 0.6125(4) 0.0216(7) Uani 1 1 d . . . . .
C24 C 0.0394(5) 0.31936(14) 0.5143(4) 0.0279(8) Uani 1 1 d . . . . .
H24 H 0.088547 0.30264 0.452396 0.034 Uiso 1 1 calc R U . . .
C25 C -0.1136(5) 0.32185(16) 0.5078(4) 0.0340(9) Uani 1 1 d . . . . .
H25 H -0.166454 0.306662 0.44222 0.041 Uiso 1 1 calc R U . . .
C26 C -0.1874(5) 0.34689(17) 0.5989(4) 0.0318(9) Uani 1 1 d . . . . .
H26 H -0.289988 0.348492 0.594836 0.038 Uiso 1 1 calc R U . . .
C27 C -0.1079(5) 0.36968(16) 0.6964(5) 0.0314(9) Uani 1 1 d . . . . .
H27 H -0.157358 0.386791 0.757254 0.038 Uiso 1 1 calc R U . . .
C28 C 0.0437(5) 0.36702(14) 0.7034(4) 0.0256(8) Uani 1 1 d . . . . .
H28 H 0.095906 0.382252 0.769373 0.031 Uiso 1 1 calc R U . . .
O3 O 0.9962(5) 0.68873(15) 0.6892(4) 0.0511(9) Uani 1 1 d . . . . .
C29 C 0.9450(10) 0.6437(2) 0.6715(8) 0.0564(17) Uani 1 1 d . . . . .
H29A H 0.840725 0.643667 0.64689 0.068 Uiso 1 1 calc R U . . .
H29B H 0.958918 0.626215 0.75075 0.068 Uiso 1 1 calc R U . . .
C31 C 1.1414(6) 0.6919(2) 0.6444(6) 0.0526(14) Uani 1 1 d . . . . .
H31A H 1.208002 0.702195 0.713875 0.063 Uiso 1 1 calc R U . . .
H31B H 1.144731 0.713884 0.574308 0.063 Uiso 1 1 calc R U . . .
C32 C 1.1889(7) 0.6451(2) 0.5975(6) 0.0543(14) Uani 1 1 d . . . . .
H32A H 1.243356 0.628186 0.664281 0.065 Uiso 1 1 calc R U . . .
H32B H 1.247455 0.6472 0.520886 0.065 Uiso 1 1 calc R U . . .
C30 C 1.0330(9) 0.6234(2) 0.5666(6) 0.0620(17) Uani 1 1 d . . . . .
H30A H 0.994599 0.632398 0.481711 0.074 Uiso 1 1 calc R U . . .
H30B H 1.035863 0.590242 0.572184 0.074 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.002(4) . ?
Pt1 O1 2.090(3) . ?
Pt1 N1 2.115(3) . ?
Pt1 P1 2.2028(9) . ?
S1 C7 1.726(4) . ?
S1 C8 1.737(6) . ?
P1 C23 1.816(4) . ?
P1 C17 1.819(4) . ?
P1 C14 1.822(4) . ?
O1 C16 1.291(5) . ?
O2 C16 1.218(6) . ?
N1 C7 1.319(6) . ?
N1 C13 1.391(6) . ?
C1 C2 1.404(6) . ?
C1 C6 1.416(5) . ?
C2 C3 1.396(6) . ?
C2 H2 0.93 . ?
C3 C4 1.384(7) . ?
C3 H3 0.93 . ?
C4 C5 1.371(8) . ?
C4 H4 0.93 . ?
C5 C6 1.413(6) . ?
C5 H5 0.93 . ?
C6 C7 1.437(7) . ?
C8 C9 1.392(7) . ?
C8 C13 1.405(6) . ?
C9 C10 1.368(9) . ?
C9 H9 0.93 . ?
C10 C11 1.408(8) . ?
C10 H10 0.93 . ?
C11 C12 1.395(7) . ?
C11 H11 0.93 . ?
C12 C13 1.387(7) . ?
C12 H12 0.93 . ?
C14 C15 1.532(6) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16 1.523(6) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C17 C18 1.395(6) . ?
C17 C22 1.399(5) . ?
C18 C19 1.386(5) . ?
C18 H18 0.93 . ?
C19 C20 1.391(7) . ?
C19 H19 0.93 . ?
C20 C21 1.376(8) . ?
C20 H20 0.93 . ?
C21 C22 1.397(7) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C23 C24 1.393(5) . ?
C23 C28 1.400(5) . ?
C24 C25 1.387(6) . ?
C24 H24 0.93 . ?
C25 C26 1.382(7) . ?
C25 H25 0.93 . ?
C26 C27 1.390(7) . ?
C26 H26 0.93 . ?
C27 C28 1.374(7) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
O3 C29 1.404(8) . ?
O3 C31 1.412(7) . ?
C29 C30 1.489(10) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C31 C32 1.517(8) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C30 1.571(10) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?

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
C1 Pt1 O1 170.14(13) . . ?
C1 Pt1 N1 81.26(15) . . ?
O1 Pt1 N1 90.13(13) . . ?
C1 Pt1 P1 96.13(12) . . ?
O1 Pt1 P1 92.48(8) . . ?
N1 Pt1 P1 177.39(11) . . ?
C7 S1 C8 89.4(2) . . ?
C23 P1 C17 107.47(17) . . ?
C23 P1 C14 103.12(18) . . ?
C17 P1 C14 105.01(19) . . ?
C23 P1 Pt1 115.52(12) . . ?
C17 P1 Pt1 114.44(13) . . ?
C14 P1 Pt1 110.20(14) . . ?
C16 O1 Pt1 135.6(3) . . ?
C7 N1 C13 112.2(4) . . ?
C7 N1 Pt1 110.5(3) . . ?
C13 N1 Pt1 137.0(3) . . ?
C2 C1 C6 115.4(4) . . ?
C2 C1 Pt1 131.0(3) . . ?
C6 C1 Pt1 113.5(3) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 122.0(4) . . ?
C5 C6 C7 123.7(4) . . ?
C1 C6 C7 114.4(4) . . ?
N1 C7 C6 119.9(4) . . ?
N1 C7 S1 115.0(3) . . ?
C6 C7 S1 125.1(3) . . ?
C9 C8 C13 121.6(5) . . ?
C9 C8 S1 127.9(4) . . ?
C13 C8 S1 110.6(4) . . ?
C10 C9 C8 118.1(5) . . ?
C10 C9 H9 121 . . ?
C8 C9 H9 121 . . ?
C9 C10 C11 121.6(5) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 N1 127.3(4) . . ?
C12 C13 C8 119.9(4) . . ?
N1 C13 C8 112.8(4) . . ?
C15 C14 P1 112.1(3) . . ?
C15 C14 H14A 109.2 . . ?
P1 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
P1 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 115.1(4) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
O2 C16 O1 122.4(4) . . ?
O2 C16 C15 119.1(4) . . ?
O1 C16 C15 118.5(4) . . ?
C18 C17 C22 119.5(4) . . ?
C18 C17 P1 119.2(3) . . ?
C22 C17 P1 121.3(3) . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C24 C23 C28 118.4(4) . . ?
C24 C23 P1 124.1(3) . . ?
C28 C23 P1 117.4(3) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C29 O3 C31 109.0(5) . . ?
O3 C29 C30 106.5(6) . . ?
O3 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O3 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
O3 C31 C32 108.9(5) . . ?
O3 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O3 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 C30 99.5(5) . . ?
C31 C32 H32A 111.9 . . ?
C30 C32 H32A 111.9 . . ?
C31 C32 H32B 111.9 . . ?
C30 C32 H32B 111.9 . . ?
H32A C32 H32B 109.6 . . ?
C29 C30 C32 101.0(5) . . ?
C29 C30 H30A 111.6 . . ?
C32 C30 H30A 111.6 . . ?
C29 C30 H30B 111.6 . . ?
C32 C30 H30B 111.6 . . ?
H30A C30 H30B 109.4 . . ?



# END of CIF
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2115652'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_audit_creation_date             2021-11-15T14:15:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C31.50 H22.50 Cl1.50 N O3 P Pt S2'
_chemical_formula_sum            'C31.50 H22.50 Cl1.50 N O3 P Pt S2'
_chemical_formula_weight         806.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   9.4693(7)
_cell_length_b                   21.7025(15)
_cell_length_c                   14.0447(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.138(2)
_cell_angle_gamma                90
_cell_volume                     2841.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9425
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.86
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.707

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.026951
_diffrn_orient_matrix_ub_12      -0.023652
_diffrn_orient_matrix_ub_13      0.05523
_diffrn_orient_matrix_ub_21      -0.001568
_diffrn_orient_matrix_ub_22      -0.038968
_diffrn_orient_matrix_ub_23      -0.038169
_diffrn_orient_matrix_ub_31      0.103827
_diffrn_orient_matrix_ub_32      -0.006728
_diffrn_orient_matrix_ub_33      0.026915
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.032
_diffrn_reflns_number            140753
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.843
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5801
_reflns_number_gt                4768
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_data_solution         'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+4.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5801
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.46
_refine_diff_density_min         -2.291
_refine_diff_density_rms         0.157
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 144 57 CHCl3
2 0.500 1.000 1.000 144 57 CHCl3
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.58569(2) 0.42495(2) 0.22156(2) 0.01501(7) Uani 1 1 d . . . . .
S1 S 0.40321(13) 0.60038(5) 0.07669(8) 0.0213(3) Uani 1 1 d . . . . .
S2 S 0.82582(13) 0.34088(5) 0.15756(8) 0.0211(2) Uani 1 1 d . . . . .
P1 P 0.61728(13) 0.34414(5) 0.32096(8) 0.0165(2) Uani 1 1 d . . . . .
O1 O 0.7824(4) 0.40584(14) 0.1720(2) 0.0214(7) Uani 1 1 d . . . . .
O2 O 0.7045(4) 0.30237(14) 0.1194(2) 0.0244(7) Uani 1 1 d . . . . .
O3 O 0.9433(4) 0.33956(15) 0.1054(3) 0.0301(8) Uani 1 1 d . . . . .
N1 N 0.5590(4) 0.50601(16) 0.1387(3) 0.0161(8) Uani 1 1 d . . . . .
C1 C 0.3913(5) 0.4494(2) 0.2457(3) 0.0186(9) Uani 1 1 d . . . . .
C2 C 0.2978(5) 0.42079(19) 0.2990(3) 0.0184(9) Uani 1 1 d . . . . .
H2 H 0.329526 0.386201 0.335725 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1600(5) 0.4420(2) 0.2992(3) 0.0211(10) Uani 1 1 d . . . . .
H3 H 0.10109 0.421358 0.335027 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1084(5) 0.4944(2) 0.2458(4) 0.0237(10) Uani 1 1 d . . . . .
H4 H 0.015972 0.508712 0.246346 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1969(5) 0.5243(2) 0.1925(3) 0.0212(10) Uani 1 1 d . . . . .
H5 H 0.163991 0.558855 0.156056 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3351(5) 0.5027(2) 0.1934(3) 0.0187(9) Uani 1 1 d . . . . .
C7 C 0.4337(5) 0.53176(19) 0.1398(3) 0.0169(9) Uani 1 1 d . . . . .
C8 C 0.5735(5) 0.5950(2) 0.0468(3) 0.0195(10) Uani 1 1 d . . . . .
C9 C 0.6385(6) 0.6364(2) -0.0085(3) 0.0219(10) Uani 1 1 d . . . . .
H9 H 0.590635 0.671575 -0.034712 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7754(6) 0.6234(2) -0.0227(3) 0.0239(10) Uani 1 1 d . . . . .
H10 H 0.821556 0.650465 -0.058376 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8463(6) 0.5699(2) 0.0161(3) 0.0224(10) Uani 1 1 d . . . . .
H11 H 0.938652 0.561987 0.005173 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7823(5) 0.5288(2) 0.0698(3) 0.0202(10) Uani 1 1 d . . . . .
H12 H 0.83026 0.493347 0.09481 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6439(5) 0.54139(19) 0.0860(3) 0.0180(9) Uani 1 1 d . . . . .
C14 C 0.8056(5) 0.32158(19) 0.3501(3) 0.0204(10) Uani 1 1 d . . . . .
C15 C 0.8680(6) 0.3067(2) 0.4448(4) 0.0262(11) Uani 1 1 d . . . . .
H15 H 0.814828 0.311154 0.494034 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0081(6) 0.2854(2) 0.4667(4) 0.0323(12) Uani 1 1 d . . . . .
H16 H 1.047791 0.27611 0.530449 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0889(6) 0.2779(2) 0.3950(4) 0.0340(13) Uani 1 1 d . . . . .
H17 H 1.181484 0.262192 0.409703 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0309(5) 0.2941(2) 0.3006(4) 0.0275(11) Uani 1 1 d . . . . .
H18 H 1.086181 0.290435 0.25236 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8910(5) 0.3157(2) 0.2775(3) 0.0213(10) Uani 1 1 d . . . . .
C20 C 0.5674(5) 0.3571(2) 0.4389(3) 0.0199(10) Uani 1 1 d . . . . .
C21 C 0.5982(6) 0.4148(2) 0.4814(4) 0.0286(12) Uani 1 1 d . . . . .
H21 H 0.645392 0.4445 0.450952 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5570(7) 0.4276(2) 0.5706(4) 0.0322(12) Uani 1 1 d . . . . .
H22 H 0.57754 0.465829 0.599798 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4859(6) 0.3835(2) 0.6152(4) 0.0343(13) Uani 1 1 d . . . . .
H23 H 0.459579 0.392113 0.674528 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4537(6) 0.3271(2) 0.5725(4) 0.0301(11) Uani 1 1 d . . . . .
H24 H 0.403076 0.298221 0.602069 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4966(5) 0.3129(2) 0.4852(3) 0.0215(10) Uani 1 1 d . . . . .
H25 H 0.478015 0.274064 0.457792 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5262(5) 0.2731(2) 0.2774(3) 0.0180(9) Uani 1 1 d . . . . .
C27 C 0.3903(5) 0.2766(2) 0.2202(3) 0.0181(9) Uani 1 1 d . . . . .
H27 H 0.348535 0.31478 0.204009 0.022 Uiso 1 1 calc R U . . .
C28 C 0.3176(6) 0.2234(2) 0.1875(3) 0.0249(11) Uani 1 1 d . . . . .
H28 H 0.225865 0.225813 0.150872 0.03 Uiso 1 1 calc R U . . .
C29 C 0.3808(7) 0.1664(2) 0.2092(4) 0.0377(14) Uani 1 1 d . . . . .
H29 H 0.332006 0.13061 0.186738 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5166(7) 0.1629(2) 0.2644(4) 0.0441(16) Uani 1 1 d . . . . .
H30 H 0.559406 0.124571 0.278277 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5900(6) 0.2159(2) 0.2995(4) 0.0320(12) Uani 1 1 d . . . . .
H31 H 0.680837 0.213248 0.337287 0.038 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.001(5) . ?
Pt1 N1 2.100(3) . ?
Pt1 O1 2.140(3) . ?
Pt1 P1 2.2286(11) . ?
S1 C7 1.731(4) . ?
S1 C8 1.741(5) . ?
S2 O3 1.436(3) . ?
S2 O2 1.445(3) . ?
S2 O1 1.492(3) . ?
S2 C19 1.775(5) . ?
P1 C26 1.820(4) . ?
P1 C20 1.823(5) . ?
P1 C14 1.825(5) . ?
N1 C7 1.314(6) . ?
N1 C13 1.413(6) . ?
C1 C2 1.402(6) . ?
C1 C6 1.422(6) . ?
C2 C3 1.384(7) . ?
C2 H2 0.93 . ?
C3 C4 1.400(7) . ?
C3 H3 0.93 . ?
C4 C5 1.381(7) . ?
C4 H4 0.93 . ?
C5 C6 1.389(7) . ?
C5 H5 0.93 . ?
C6 C7 1.444(6) . ?
C8 C9 1.399(6) . ?
C8 C13 1.404(6) . ?
C9 C10 1.375(7) . ?
C9 H9 0.93 . ?
C10 C11 1.403(7) . ?
C10 H10 0.93 . ?
C11 C12 1.376(6) . ?
C11 H11 0.93 . ?
C12 C13 1.396(7) . ?
C12 H12 0.93 . ?
C14 C15 1.395(7) . ?
C14 C19 1.414(7) . ?
C15 C16 1.387(7) . ?
C15 H15 0.93 . ?
C16 C17 1.378(8) . ?
C16 H16 0.93 . ?
C17 C18 1.388(7) . ?
C17 H17 0.93 . ?
C18 C19 1.389(7) . ?
C18 H18 0.93 . ?
C20 C25 1.395(6) . ?
C20 C21 1.397(7) . ?
C21 C22 1.404(7) . ?
C21 H21 0.93 . ?
C22 C23 1.381(8) . ?
C22 H22 0.93 . ?
C23 C24 1.374(7) . ?
C23 H23 0.93 . ?
C24 C25 1.392(7) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C26 C31 1.391(7) . ?
C26 C27 1.394(6) . ?
C27 C28 1.381(6) . ?
C27 H27 0.93 . ?
C28 C29 1.384(7) . ?
C28 H28 0.93 . ?
C29 C30 1.383(8) . ?
C29 H29 0.93 . ?
C30 C31 1.389(7) . ?
C30 H30 0.93 . ?
C31 H31 0.93 . ?

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
C1 Pt1 N1 81.19(16) . . ?
C1 Pt1 O1 170.23(15) . . ?
N1 Pt1 O1 90.53(13) . . ?
C1 Pt1 P1 97.39(13) . . ?
N1 Pt1 P1 174.98(10) . . ?
O1 Pt1 P1 91.29(9) . . ?
C7 S1 C8 89.3(2) . . ?
O3 S2 O2 115.9(2) . . ?
O3 S2 O1 110.18(19) . . ?
O2 S2 O1 112.1(2) . . ?
O3 S2 C19 107.9(2) . . ?
O2 S2 C19 107.1(2) . . ?
O1 S2 C19 102.7(2) . . ?
C26 P1 C20 104.6(2) . . ?
C26 P1 C14 103.6(2) . . ?
C20 P1 C14 103.7(2) . . ?
C26 P1 Pt1 116.93(15) . . ?
C20 P1 Pt1 114.86(15) . . ?
C14 P1 Pt1 111.70(14) . . ?
S2 O1 Pt1 120.24(19) . . ?
C7 N1 C13 111.9(4) . . ?
C7 N1 Pt1 111.8(3) . . ?
C13 N1 Pt1 136.2(3) . . ?
C2 C1 C6 115.0(4) . . ?
C2 C1 Pt1 131.3(3) . . ?
C6 C1 Pt1 113.6(3) . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 123.1(4) . . ?
C5 C6 C7 122.8(4) . . ?
C1 C6 C7 114.1(4) . . ?
N1 C7 C6 119.2(4) . . ?
N1 C7 S1 115.4(3) . . ?
C6 C7 S1 125.4(3) . . ?
C9 C8 C13 121.7(4) . . ?
C9 C8 S1 127.4(4) . . ?
C13 C8 S1 110.9(3) . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 118.6(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C8 119.5(4) . . ?
C12 C13 N1 128.1(4) . . ?
C8 C13 N1 112.4(4) . . ?
C15 C14 C19 117.8(4) . . ?
C15 C14 P1 120.6(4) . . ?
C19 C14 P1 121.5(4) . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.4(4) . . ?
C18 C19 S2 118.9(4) . . ?
C14 C19 S2 120.6(4) . . ?
C25 C20 C21 119.9(4) . . ?
C25 C20 P1 122.7(3) . . ?
C21 C20 P1 117.3(4) . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C31 C26 C27 119.8(4) . . ?
C31 C26 P1 121.3(4) . . ?
C27 C26 P1 118.9(3) . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 119.3(5) . . ?
C30 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?


