# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_pt_rtd
_database_code_depnum_ccdc_archive 'CCDC 1982409'
loop_
_audit_author_name
_audit_author_address
'Juan Tenorio'
;Instituto de Quimica Unicamp
Brazil
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H27 Cl2 N O Pt S'
_chemical_formula_sum            'C14 H27 Cl2 N O Pt S'
_chemical_formula_weight         523.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.405(2)
_cell_length_b                   9.4994(14)
_cell_length_c                   14.267(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.871(3)
_cell_angle_gamma                90
_cell_volume                     1771.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6243
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.338
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0681 before and 0.0449 after correction. The Ratio of minimum to maximum transmission is 0.7526. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24304
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3547
_reflns_number_total             4378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.449
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+3.5756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.37842(2) 0.70317(2) 0.32048(2) 0.01480(5) Uani 1 1 d . . . . .
Cl1 Cl 0.47851(8) 0.70640(12) 0.47463(7) 0.0237(2) Uani 1 1 d . . . . .
Cl2 Cl 0.26930(9) 0.68559(14) 0.17223(8) 0.0306(3) Uani 1 1 d . . . . .
S1 S 0.46225(8) 0.88433(11) 0.27656(7) 0.0152(2) Uani 1 1 d . . . . .
O1 O 0.5576(2) 0.8433(3) 0.2484(2) 0.0233(7) Uani 1 1 d . . . . .
N1 N 0.3156(3) 0.5174(4) 0.3586(3) 0.0228(8) Uani 1 1 d . . . . .
H1A H 0.328995 0.449041 0.318494 0.027 Uiso 1 1 calc R . . . .
H1B H 0.351077 0.494535 0.418805 0.027 Uiso 1 1 calc R . . . .
C1 C 0.2054(4) 0.5073(5) 0.3590(4) 0.0305(11) Uani 1 1 d . . . . .
H1 H 0.166687 0.517628 0.290884 0.037 Uiso 1 1 calc R . . . .
C2 C 0.1769(4) 0.6325(6) 0.4145(4) 0.0382(13) Uani 1 1 d . . . . .
H2A H 0.104553 0.626007 0.416836 0.057 Uiso 1 1 calc GR . . . .
H2B H 0.188623 0.720055 0.382173 0.057 Uiso 1 1 calc GR . . . .
H2C H 0.219203 0.632078 0.480043 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.1784(3) 0.3601(5) 0.3940(3) 0.0235(10) Uani 1 1 d . . . . .
C4 C 0.2105(5) 0.2439(5) 0.3300(4) 0.0380(13) Uani 1 1 d . . . . .
H4A H 0.176139 0.260424 0.261975 0.046 Uiso 1 1 calc R . . . .
H4B H 0.285339 0.248259 0.335321 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1812(5) 0.0966(6) 0.3613(4) 0.0431(14) Uani 1 1 d . . . . .
H5 H 0.203806 0.023144 0.320235 0.052 Uiso 1 1 calc R . . . .
C6 C 0.0650(5) 0.0917(8) 0.3469(4) 0.061(2) Uani 1 1 d . . . . .
H6A H 0.043672 -0.003560 0.362580 0.073 Uiso 1 1 calc R . . . .
H6B H 0.032835 0.111524 0.278726 0.073 Uiso 1 1 calc R . . . .
C7 C 0.0283(4) 0.2028(7) 0.4127(4) 0.0451(15) Uani 1 1 d . . . . .
H7 H -0.047426 0.197653 0.406071 0.054 Uiso 1 1 calc R . . . .
C8 C 0.0604(4) 0.3481(7) 0.3806(5) 0.0511(17) Uani 1 1 d . . . . .
H8A H 0.036171 0.422686 0.418597 0.061 Uiso 1 1 calc R . . . .
H8B H 0.027440 0.363228 0.312060 0.061 Uiso 1 1 calc R . . . .
C9 C 0.0845(4) 0.1780(7) 0.5159(4) 0.0440(15) Uani 1 1 d . . . . .
H9A H 0.064000 0.250971 0.557444 0.053 Uiso 1 1 calc R . . . .
H9B H 0.064431 0.085198 0.537393 0.053 Uiso 1 1 calc R . . . .
C10 C 0.1986(4) 0.1819(6) 0.5275(4) 0.0383(13) Uani 1 1 d . . . . .
H10 H 0.232737 0.163900 0.596181 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2278(4) 0.3309(6) 0.4979(4) 0.0331(12) Uani 1 1 d . . . . .
H11A H 0.205133 0.402282 0.539266 0.040 Uiso 1 1 calc R . . . .
H11B H 0.303038 0.337837 0.507459 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2313(5) 0.0708(6) 0.4642(4) 0.0491(16) Uani 1 1 d . . . . .
H12A H 0.306607 0.073245 0.472370 0.059 Uiso 1 1 calc R . . . .
H12B H 0.212017 -0.023593 0.483624 0.059 Uiso 1 1 calc R . . . .
C13 C 0.3870(4) 0.9829(5) 0.1816(3) 0.0267(10) Uani 1 1 d . . . . .
H13A H 0.371822 0.925461 0.123051 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.424500 1.067445 0.170363 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.322811 1.010315 0.198671 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.4916(4) 1.0154(5) 0.3672(3) 0.0228(9) Uani 1 1 d . . . . .
H14A H 0.428026 1.052166 0.380808 0.034 Uiso 1 1 calc GR . . . .
H14B H 0.529343 1.092198 0.344925 0.034 Uiso 1 1 calc GR . . . .
H14C H 0.533663 0.974168 0.425772 0.034 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3072(11) . ?
Pt1 Cl2 2.2940(12) . ?
Pt1 S1 2.2205(10) . ?
Pt1 N1 2.079(3) . ?
S1 O1 1.476(3) . ?
S1 C13 1.767(4) . ?
S1 C14 1.774(4) . ?
N1 C1 1.481(5) . ?
C1 C2 1.523(7) . ?
C1 C3 1.555(7) . ?
C3 C4 1.553(7) . ?
C3 C8 1.553(7) . ?
C3 C11 1.508(7) . ?
C4 C5 1.546(7) . ?
C5 C6 1.526(9) . ?
C5 C12 1.492(8) . ?
C6 C7 1.563(10) . ?
C7 C8 1.546(8) . ?
C7 C9 1.515(8) . ?
C9 C10 1.502(8) . ?
C10 C11 1.551(7) . ?
C10 C12 1.516(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Pt1 Cl1 174.73(4) . . ?
S1 Pt1 Cl1 92.02(4) . . ?
S1 Pt1 Cl2 93.16(4) . . ?
N1 Pt1 Cl1 86.85(12) . . ?
N1 Pt1 Cl2 88.13(12) . . ?
N1 Pt1 S1 172.53(10) . . ?
O1 S1 Pt1 113.32(13) . . ?
O1 S1 C13 108.2(2) . . ?
O1 S1 C14 108.6(2) . . ?
C13 S1 Pt1 112.86(16) . . ?
C13 S1 C14 100.5(2) . . ?
C14 S1 Pt1 112.47(15) . . ?
C1 N1 Pt1 121.2(3) . . ?
N1 C1 C2 108.5(4) . . ?
N1 C1 C3 111.3(4) . . ?
C2 C1 C3 115.6(4) . . ?
C4 C3 C1 109.6(4) . . ?
C8 C3 C1 109.3(4) . . ?
C8 C3 C4 106.5(5) . . ?
C11 C3 C1 113.5(4) . . ?
C11 C3 C4 109.2(4) . . ?
C11 C3 C8 108.6(4) . . ?
C5 C4 C3 110.6(4) . . ?
C6 C5 C4 107.8(5) . . ?
C12 C5 C4 110.2(5) . . ?
C12 C5 C6 110.5(5) . . ?
C5 C6 C7 110.3(5) . . ?
C8 C7 C6 106.2(5) . . ?
C9 C7 C6 108.9(5) . . ?
C9 C7 C8 108.4(5) . . ?
C7 C8 C3 111.8(5) . . ?
C10 C9 C7 112.1(4) . . ?
C9 C10 C11 107.7(5) . . ?
C9 C10 C12 109.9(5) . . ?
C12 C10 C11 110.5(4) . . ?
C3 C11 C10 110.7(4) . . ?
C5 C12 C10 110.2(5) . . ?

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

data_pt-mtn_a
_database_code_depnum_ccdc_archive 'CCDC 1982410'
loop_
_audit_author_name
_audit_author_address
'Juan Tenorio'
;Instituto de Quimica Unicamp
Brazil
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H27 Cl2 N O Pt S'
_chemical_formula_sum            'C14 H27 Cl2 N O Pt S'
_chemical_formula_weight         523.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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'
'-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                   19.6534(16)
_cell_length_b                   8.5150(7)
_cell_length_c                   21.5493(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3606.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.543
_cell_measurement_theta_min      2.773
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    8.190
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker, 2010) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0357 after correction.
The Ratio of minimum to maximum transmission is 0.7388.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84848
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER APEX CCD DETECTOR DIFFRACTOMETER'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5117
_reflns_number_total             5512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0045P)²+9.4685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.63337(2) 0.38174(2) 0.47713(2) 0.01396(3) Uani 1 1 d . . . . .
Cl1 Cl 0.57000(3) 0.42417(9) 0.38891(3) 0.02384(13) Uani 1 1 d . . . . .
Cl2 Cl 0.63698(4) 0.11816(8) 0.45451(3) 0.03214(15) Uani 1 1 d . . . . .
S1 S 0.64134(3) 0.63588(7) 0.49163(3) 0.01508(10) Uani 1 1 d . . . . .
O1 O 0.68301(9) 0.6832(2) 0.54578(9) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.68755(10) 0.3425(3) 0.55789(10) 0.0159(4) Uani 1 1 d . . . . .
H1A H 0.7079(17) 0.426(4) 0.5656(16) 0.025(9) Uiso 1 1 d . . . . .
H1B H 0.7174(18) 0.271(4) 0.5488(16) 0.031(9) Uiso 1 1 d . . . . .
C1 C 0.65159(12) 0.2929(3) 0.61665(11) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.70426(12) 0.2906(3) 0.66890(12) 0.0203(5) Uani 1 1 d . . . . .
H2A H 0.724607 0.396368 0.673420 0.024 Uiso 1 1 calc R . . . .
H2B H 0.741131 0.216033 0.658351 0.024 Uiso 1 1 calc R . . . .
C3 C 0.67091(13) 0.2412(3) 0.73074(12) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.63899(14) 0.0781(3) 0.72204(12) 0.0221(5) Uani 1 1 d . . . . .
H4A H 0.675258 0.001193 0.712416 0.027 Uiso 1 1 calc R . . . .
H4B H 0.616893 0.045342 0.761237 0.027 Uiso 1 1 calc R . . . .
C5 C 0.58625(13) 0.0773(3) 0.66970(12) 0.0206(5) Uani 1 1 d . . . . .
C6 C 0.62068(13) 0.1294(3) 0.60921(11) 0.0194(5) Uani 1 1 d . . . . .
H6A H 0.656837 0.053514 0.598030 0.023 Uiso 1 1 calc R . . . .
H6B H 0.586777 0.130713 0.575234 0.023 Uiso 1 1 calc R . . . .
C7 C 0.53052(13) 0.1975(3) 0.68570(12) 0.0225(5) Uani 1 1 d . . . . .
H7A H 0.495989 0.199157 0.652255 0.027 Uiso 1 1 calc R . . . .
H7B H 0.507634 0.166163 0.724711 0.027 Uiso 1 1 calc R . . . .
C8 C 0.56111(13) 0.3609(3) 0.69323(12) 0.0203(5) Uani 1 1 d . . . . .
H8 H 0.524199 0.437313 0.703600 0.024 Uiso 1 1 calc R . . . .
C9 C 0.61385(14) 0.3590(3) 0.74572(12) 0.0228(5) Uani 1 1 d . . . . .
H9A H 0.591505 0.329166 0.785165 0.027 Uiso 1 1 calc R . . . .
H9B H 0.633447 0.465345 0.750854 0.027 Uiso 1 1 calc R . . . .
C10 C 0.59583(13) 0.4110(3) 0.63251(11) 0.0181(5) Uani 1 1 d . . . . .
H10A H 0.561931 0.414862 0.598561 0.022 Uiso 1 1 calc R . . . .
H10B H 0.615792 0.517003 0.637339 0.022 Uiso 1 1 calc R . . . .
C11 C 0.72376(15) 0.2384(4) 0.78278(13) 0.0331(7) Uani 1 1 d . . . . .
H11A H 0.702012 0.205137 0.821534 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.743003 0.343725 0.788087 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.760148 0.164520 0.772074 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.55604(18) -0.0867(4) 0.66122(15) 0.0341(7) Uani 1 1 d . . . . .
H12A H 0.520574 -0.083270 0.629278 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.536230 -0.122252 0.700510 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.591952 -0.159659 0.648414 0.051 Uiso 1 1 calc GR . . . .
C13 C 0.67768(15) 0.7210(3) 0.42422(13) 0.0255(6) Uani 1 1 d . . . . .
H13A H 0.723366 0.677965 0.417696 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.680646 0.835133 0.429538 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.649111 0.697062 0.388168 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.56148(13) 0.7314(3) 0.49727(14) 0.0227(5) Uani 1 1 d . . . . .
H14A H 0.533896 0.705877 0.460750 0.034 Uiso 1 1 calc GR . . . .
H14B H 0.568445 0.845206 0.499367 0.034 Uiso 1 1 calc GR . . . .
H14C H 0.537929 0.695831 0.534816 0.034 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3012(6) . ?
Pt1 Cl2 2.2978(7) . ?
Pt1 S1 2.1921(6) . ?
Pt1 N1 2.067(2) . ?
S1 O1 1.4814(19) . ?
S1 C13 1.774(3) . ?
S1 C14 1.772(3) . ?
N1 C1 1.510(3) . ?
C1 C2 1.530(3) . ?
C1 C6 1.528(4) . ?
C1 C10 1.526(3) . ?
C2 C3 1.544(4) . ?
C3 C4 1.536(4) . ?
C3 C9 1.539(4) . ?
C3 C11 1.529(4) . ?
C4 C5 1.532(4) . ?
C5 C6 1.534(3) . ?
C5 C7 1.538(4) . ?
C5 C12 1.528(4) . ?
C7 C8 1.524(4) . ?
C8 C9 1.534(4) . ?
C8 C10 1.536(3) . ?

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
Cl2 Pt1 Cl1 89.70(3) . . ?
S1 Pt1 Cl1 90.09(2) . . ?
S1 Pt1 Cl2 172.88(3) . . ?
N1 Pt1 Cl1 178.23(6) . . ?
N1 Pt1 Cl2 90.26(7) . . ?
N1 Pt1 S1 90.17(7) . . ?
O1 S1 Pt1 114.85(8) . . ?
O1 S1 C13 108.14(13) . . ?
O1 S1 C14 108.11(13) . . ?
C13 S1 Pt1 108.39(10) . . ?
C14 S1 Pt1 113.55(10) . . ?
C14 S1 C13 103.02(14) . . ?
C1 N1 Pt1 120.66(15) . . ?
N1 C1 C2 107.70(19) . . ?
N1 C1 C6 110.7(2) . . ?
N1 C1 C10 109.86(19) . . ?
C6 C1 C2 109.6(2) . . ?
C10 C1 C2 109.2(2) . . ?
C10 C1 C6 109.8(2) . . ?
C1 C2 C3 110.6(2) . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 C9 108.5(2) . . ?
C9 C3 C2 108.2(2) . . ?
C11 C3 C2 110.4(2) . . ?
C11 C3 C4 110.7(2) . . ?
C11 C3 C9 110.6(2) . . ?
C5 C4 C3 111.8(2) . . ?
C4 C5 C6 109.0(2) . . ?
C4 C5 C7 108.3(2) . . ?
C6 C5 C7 108.2(2) . . ?
C12 C5 C4 110.8(2) . . ?
C12 C5 C6 109.5(2) . . ?
C12 C5 C7 111.0(2) . . ?
C1 C6 C5 110.5(2) . . ?
C8 C7 C5 110.5(2) . . ?
C7 C8 C9 109.6(2) . . ?
C7 C8 C10 109.8(2) . . ?
C9 C8 C10 109.3(2) . . ?
C8 C9 C3 110.1(2) . . ?
C1 C10 C8 109.1(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B O1 0.87(4) 2.09(4) 2.895(3) 152(3) 8_755 yes

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

data_mo_pt-atd_0m
_database_code_depnum_ccdc_archive 'CCDC 1982411'
loop_
_audit_author_name
_audit_author_address
'Juan Tenorio'
;Instituto de Quimica Unicamp
Brazil
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H23 Cl2 N O Pt S [+ solvent]'
_chemical_formula_sum            'C12 H23 Cl2 N O Pt S [+ solvent]'
_chemical_formula_weight         495.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7546(18)
_cell_length_b                   32.285(5)
_cell_length_c                   15.611(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.421(3)
_cell_angle_gamma                90
_cell_volume                     6428.2(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.183
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0776 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8260.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            121659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.531
_diffrn_reflns_theta_min         1.261
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10507
_reflns_number_total             13309
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         13309
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+57.7777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          
;
Solvent disorder

It was not possible to figure out a satisfactory disorder model for the solvent molecules.
In principle it is possible to suggest the presence of 2 methanol and 1 water molecules,
which are distributioted in a chanel along the a-axis crystallographic direction. This channel
coincides with the presence of the inversion centers associated to the group space symmetry,
the solvent molecules are arrenged around these inversion centers and that explains the 
positional disorder.
Olex2 solvent Mask routine was used to mask out the disordered electron density.

Some slight disorders observed in some atoms of the adamantane fragments, 
were treated using DELU and EADP commands.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C9C, C3C
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C3C, C4C
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C8C, C7C
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C5C, C7C
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(C4B) = Uanis(C8B)
Uanis(C5B) = Uanis(C3B)
Uanis(O1A) = Uanis(O1B)
Uanis(C12A) = Uanis(C11A)
Uanis(C8A) = Uanis(C5A)
Uanis(C7C) = Uanis(C4C) = Uanis(C9C)
Uanis(C8D) = Uanis(C3D)
Uanis(C6C) = Uanis(C2C)
Uanis(C9A) = Uanis(C4A)
4.a Ternary CH refined with riding coordinates:
 C3D(H3D), C8B(H8B), C8D(H8D), C5D(H5D), C3B(H3B), C5B(H5B), C8A(H8A),
 C3A(H3A), C5A(H5A), C8C(H8C), C5C(H5C), C3C(H3C)
4.b Secondary CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N1C(H1CA,H1CB), N1B(H1BA,H1BB), N00P(H00A,H00B), C6D(H6DA,
 H6DB), C10C(H10G,H10H), C10A(H10A,H10B), C2B(H2BA,H2BB), C6C(H6CA,H6CB),
 C10B(H10E,H10F), C2D(H2DA,H2DB), C10D(H10C,H10D), C9D(H9DA,H9DB), C7B(H7BA,
 H7BB), C4B(H4BA,H4BB), C9B(H9BA,H9BB), C4D(H4DA,H4DB), C7C(H7CA,H7CB),
 C6B(H6BA,H6BB), C7D(H7DA,H7DB), C7A(H7AA,H7AB), C2C(H2CA,H2CB), C4A(H4AA,H4AB),
  C2A(H2AA,H2AB), C4C(H4CA,H4CB), C9A(H9AA,H9AB), C6A(H6AA,H6AB), C9C(H9CA,H9CB)
4.c Idealised Me refined as rotating group:
 C11D(H11D,H11E,H11F), C11B(H11G,H11H,H11I), C12A(H12A,H12B,H12C), C11A(H11A,
 H11B,H11C), C12B(H12G,H12H,H12I), C12C(H12J,H12K,H12L), C11C(H11J,H11K,H11L),
 C12D(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.26906(2) 0.14427(2) 0.59010(2) 0.01539(6) Uani 1 1 d . . . . .
Pt1D Pt 0.96434(2) 0.33081(2) 0.45770(2) 0.01486(6) Uani 1 1 d . . . . .
Pt1B Pt 0.46429(2) 0.16676(2) 0.45640(2) 0.01734(6) Uani 1 1 d . . . . .
Pt1C Pt 0.76373(2) 0.35491(2) 0.32735(2) 0.01742(6) Uani 1 1 d . . . . .
Cl2A Cl 0.33260(12) 0.19288(5) 0.68540(10) 0.0188(3) Uani 1 1 d . . . . .
Cl2C Cl 0.82788(12) 0.30699(6) 0.23128(11) 0.0220(4) Uani 1 1 d . . . . .
Cl1D Cl 0.90314(13) 0.26389(6) 0.46438(11) 0.0214(4) Uani 1 1 d . . . . .
S08 S 0.15066(12) 0.18655(6) 0.53325(10) 0.0161(3) Uani 1 1 d . . . . .
Cl2B Cl 0.40240(13) 0.23367(6) 0.44921(11) 0.0227(4) Uani 1 1 d . . . . .
S1D S 1.08108(12) 0.31908(5) 0.35581(10) 0.0154(3) Uani 1 1 d . . . . .
S1C S 0.64706(12) 0.31204(6) 0.38251(11) 0.0180(4) Uani 1 1 d . . . . .
Cl1B Cl 0.52536(14) 0.09976(6) 0.45280(12) 0.0294(4) Uani 1 1 d . . . . .
Cl1A Cl 0.20673(14) 0.09381(6) 0.49908(12) 0.0275(4) Uani 1 1 d . . . . .
S1B S 0.58283(12) 0.17939(6) 0.55806(11) 0.0184(4) Uani 1 1 d . . . . .
Cl2D Cl 1.02664(14) 0.39753(6) 0.46212(12) 0.0267(4) Uani 1 1 d . . . . .
Cl1C Cl 0.70243(14) 0.40469(6) 0.42074(12) 0.0279(4) Uani 1 1 d . . . . .
O1A O 0.1506(3) 0.19049(16) 0.4394(3) 0.0213(8) Uani 1 1 d . . . . .
O1D O 1.0733(3) 0.34634(15) 0.2802(3) 0.0198(11) Uani 1 1 d . . . . .
O1B O 0.5773(3) 0.15196(15) 0.6352(3) 0.0213(8) Uani 1 1 d . . . . .
O1C O 0.6504(3) 0.30732(16) 0.4761(3) 0.0217(11) Uani 1 1 d . . . . .
N1A N 0.3823(4) 0.10365(18) 0.6334(4) 0.0203(13) Uani 1 1 d . . . . .
H1AA H 0.404734 0.089519 0.586522 0.024 Uiso 1 1 calc R . . . .
H1AB H 0.437301 0.119503 0.651197 0.024 Uiso 1 1 calc R . . . .
N1C N 0.8750(4) 0.39667(18) 0.2853(4) 0.0206(13) Uani 1 1 d . . . . .
H1CA H 0.895698 0.411417 0.332143 0.025 Uiso 1 1 calc R . . . .
H1CB H 0.931383 0.381416 0.268945 0.025 Uiso 1 1 calc R . . . .
N1B N 0.3472(4) 0.15248(19) 0.3679(3) 0.0200(13) Uani 1 1 d . . . . .
H1BA H 0.316189 0.128883 0.387116 0.024 Uiso 1 1 calc R . . . .
H1BB H 0.298295 0.172883 0.372336 0.024 Uiso 1 1 calc R . . . .
N00P N 0.8483(4) 0.34513(19) 0.5451(4) 0.0201(13) Uani 1 1 d . . . . .
H00A H 0.816436 0.368478 0.525188 0.024 Uiso 1 1 calc R . . . .
H00B H 0.799894 0.324501 0.541118 0.024 Uiso 1 1 calc R . . . .
C3D C 0.9775(5) 0.3366(2) 0.7690(4) 0.0202(11) Uani 1 1 d . . . . .
H3D H 1.041123 0.321660 0.790544 0.024 Uiso 1 1 calc R . . . .
C6D C 0.7705(5) 0.3360(2) 0.6880(4) 0.0223(16) Uani 1 1 d . . . . .
H6DA H 0.706769 0.350285 0.666772 0.027 Uiso 1 1 calc R . . . .
H6DB H 0.761978 0.305934 0.677583 0.027 Uiso 1 1 calc R . . . .
C10C C 0.8189(6) 0.4069(2) 0.1338(5) 0.0265(17) Uani 1 1 d . . . . .
H10G H 0.751251 0.392760 0.143957 0.032 Uiso 1 1 calc R . . . .
H10H H 0.870836 0.385831 0.116177 0.032 Uiso 1 1 calc R . . . .
C10A C 0.3098(6) 0.0907(2) 0.7784(5) 0.0284(18) Uani 1 1 d . . . . .
H10A H 0.239727 0.100786 0.760332 0.034 Uiso 1 1 calc R . . . .
H10B H 0.350503 0.114592 0.800400 0.034 Uiso 1 1 calc R . . . .
C11D C 1.0834(6) 0.2674(2) 0.3188(5) 0.0244(16) Uani 1 1 d . . . . .
H11D H 1.091025 0.248574 0.367616 0.037 Uiso 1 1 calc GR . . . .
H11E H 1.142615 0.263704 0.279875 0.037 Uiso 1 1 calc GR . . . .
H11F H 1.017782 0.261311 0.288220 0.037 Uiso 1 1 calc GR . . . .
C11B C 0.7099(5) 0.1756(3) 0.5139(5) 0.0266(18) Uani 1 1 d . . . . .
H11G H 0.718168 0.148444 0.486602 0.040 Uiso 1 1 calc GR . . . .
H11H H 0.762478 0.178672 0.559601 0.040 Uiso 1 1 calc GR . . . .
H11I H 0.719476 0.197448 0.471215 0.040 Uiso 1 1 calc GR . . . .
C2B C 0.2690(5) 0.1628(3) 0.2251(4) 0.0228(16) Uani 1 1 d . . . . .
H2BA H 0.260496 0.192696 0.237149 0.027 Uiso 1 1 calc R . . . .
H2BB H 0.205210 0.148280 0.244908 0.027 Uiso 1 1 calc R . . . .
C6C C 0.7720(6) 0.4589(3) 0.2428(6) 0.0417(16) Uani 1 1 d . . . . .
H6CA H 0.793971 0.472342 0.297058 0.050 Uiso 1 1 calc R . . . .
H6CB H 0.704878 0.444340 0.252789 0.050 Uiso 1 1 calc R . . . .
C10B C 0.4621(5) 0.1704(2) 0.2435(4) 0.0215(16) Uani 1 1 d . . . . .
H10E H 0.453065 0.200367 0.254833 0.026 Uiso 1 1 calc R . . . .
H10F H 0.525337 0.160706 0.274660 0.026 Uiso 1 1 calc R . . . .
C12A C 0.1528(5) 0.2371(2) 0.5757(5) 0.0246(12) Uani 1 1 d . . . . .
H12A H 0.145287 0.235788 0.638055 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.094816 0.253148 0.551038 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.219523 0.250399 0.561577 0.037 Uiso 1 1 calc GR . . . .
C1D C 0.8672(5) 0.3521(2) 0.6398(4) 0.0153(14) Uani 1 1 d . . . . .
C2D C 0.9634(5) 0.3286(2) 0.6721(4) 0.0207(15) Uani 1 1 d . . . . .
H2DA H 1.026473 0.338083 0.641109 0.025 Uiso 1 1 calc R . . . .
H2DB H 0.954475 0.298594 0.661549 0.025 Uiso 1 1 calc R . . . .
C8B C 0.4740(6) 0.1628(3) 0.1478(5) 0.0305(13) Uani 1 1 d . . . . .
H8B H 0.537537 0.177954 0.127489 0.037 Uiso 1 1 calc R . . . .
C11A C 0.0251(5) 0.1697(2) 0.5652(5) 0.0246(12) Uani 1 1 d . . . . .
H11A H 0.010352 0.142551 0.539864 0.037 Uiso 1 1 calc GR . . . .
H11B H -0.027768 0.189684 0.545760 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.023186 0.167566 0.627818 0.037 Uiso 1 1 calc GR . . . .
C10D C 0.8795(5) 0.3983(2) 0.6568(4) 0.0215(16) Uani 1 1 d . . . . .
H10C H 0.816745 0.413154 0.635295 0.026 Uiso 1 1 calc R . . . .
H10D H 0.941326 0.408868 0.625739 0.026 Uiso 1 1 calc R . . . .
C8D C 0.8932(5) 0.4063(2) 0.7530(4) 0.0202(11) Uani 1 1 d . . . . .
H8D H 0.901901 0.436682 0.763630 0.024 Uiso 1 1 calc R . . . .
C9D C 0.9908(5) 0.3831(2) 0.7831(5) 0.0259(17) Uani 1 1 d . . . . .
H9DA H 1.003212 0.388663 0.844747 0.031 Uiso 1 1 calc R . . . .
H9DB H 1.052541 0.393074 0.751045 0.031 Uiso 1 1 calc R . . . .
C7B C 0.4879(6) 0.1168(3) 0.1291(5) 0.034(2) Uani 1 1 d . . . . .
H7BA H 0.498092 0.112560 0.066930 0.040 Uiso 1 1 calc R . . . .
H7BB H 0.550702 0.106243 0.159660 0.040 Uiso 1 1 calc R . . . .
C1B C 0.3647(4) 0.1462(2) 0.2738(4) 0.0156(14) Uani 1 1 d . . . . .
C5D C 0.7843(5) 0.3440(2) 0.7844(4) 0.0208(16) Uani 1 1 d . . . . .
H5D H 0.721203 0.333648 0.815547 0.025 Uiso 1 1 calc R . . . .
C12B C 0.5838(6) 0.2315(2) 0.5948(5) 0.0261(17) Uani 1 1 d . . . . .
H12G H 0.593871 0.250159 0.546131 0.039 Uiso 1 1 calc GR . . . .
H12H H 0.641254 0.235203 0.636156 0.039 Uiso 1 1 calc GR . . . .
H12I H 0.516947 0.237716 0.622461 0.039 Uiso 1 1 calc GR . . . .
C4B C 0.2942(6) 0.1100(3) 0.1121(5) 0.0305(13) Uani 1 1 d . . . . .
H4BA H 0.299889 0.104734 0.049831 0.037 Uiso 1 1 calc R . . . .
H4BB H 0.231446 0.095201 0.133240 0.037 Uiso 1 1 calc R . . . .
C1C C 0.8555(5) 0.4279(2) 0.2147(5) 0.0259(18) Uani 1 1 d . . . . .
C12C C 0.6487(6) 0.2620(2) 0.3380(5) 0.0281(18) Uani 1 1 d . . . . .
H12J H 0.636409 0.263733 0.276099 0.042 Uiso 1 1 calc GR . . . .
H12K H 0.593460 0.245172 0.364180 0.042 Uiso 1 1 calc GR . . . .
H12L H 0.717027 0.249085 0.349058 0.042 Uiso 1 1 calc GR . . . .
C1A C 0.3656(5) 0.0717(2) 0.7024(5) 0.0210(16) Uani 1 1 d . . . . .
C9B C 0.3784(5) 0.1791(3) 0.0987(5) 0.0295(19) Uani 1 1 d . . . . .
H9BA H 0.369901 0.209107 0.109383 0.035 Uiso 1 1 calc R . . . .
H9BB H 0.388295 0.174920 0.036419 0.035 Uiso 1 1 calc R . . . .
C3B C 0.2819(6) 0.1561(2) 0.1278(5) 0.0283(13) Uani 1 1 d . . . . .
H3B H 0.218685 0.166735 0.096533 0.034 Uiso 1 1 calc R . . . .
C4D C 0.8810(6) 0.3212(3) 0.8164(5) 0.0271(18) Uani 1 1 d . . . . .
H4DA H 0.872288 0.291090 0.806926 0.033 Uiso 1 1 calc R . . . .
H4DB H 0.890049 0.325978 0.878706 0.033 Uiso 1 1 calc R . . . .
C7C C 0.7242(8) 0.4706(3) 0.0895(6) 0.0532(11) Uani 1 1 d . U . . .
H7CA H 0.655940 0.456539 0.097462 0.064 Uiso 1 1 calc R . . . .
H7CB H 0.715625 0.491620 0.043907 0.064 Uiso 1 1 calc R . . . .
C6B C 0.3781(6) 0.1006(2) 0.2550(5) 0.0247(17) Uani 1 1 d . . . . .
H6BA H 0.315740 0.085268 0.275010 0.030 Uiso 1 1 calc R . . . .
H6BB H 0.440172 0.089955 0.286340 0.030 Uiso 1 1 calc R . . . .
C11C C 0.5212(5) 0.3292(3) 0.3518(5) 0.0298(18) Uani 1 1 d . . . . .
H11J H 0.509531 0.357132 0.374265 0.045 Uiso 1 1 calc GR . . . .
H11K H 0.468333 0.310314 0.374985 0.045 Uiso 1 1 calc GR . . . .
H11L H 0.515837 0.329615 0.289194 0.045 Uiso 1 1 calc GR . . . .
C7D C 0.7965(6) 0.3904(2) 0.7998(5) 0.0294(18) Uani 1 1 d . . . . .
H7DA H 0.803873 0.395790 0.861959 0.035 Uiso 1 1 calc R . . . .
H7DB H 0.733264 0.405070 0.778719 0.035 Uiso 1 1 calc R . . . .
C7A C 0.2340(7) 0.0216(3) 0.8140(6) 0.049(3) Uani 1 1 d . . . . .
H7AA H 0.225745 0.000254 0.859062 0.059 Uiso 1 1 calc R . . . .
H7AB H 0.163292 0.031256 0.796705 0.059 Uiso 1 1 calc R . . . .
C12D C 1.2094(5) 0.3237(2) 0.3990(5) 0.0230(16) Uani 1 1 d . . . . .
H12D H 1.218312 0.351272 0.424137 0.034 Uiso 1 1 calc GR . . . .
H12E H 1.260743 0.319714 0.353345 0.034 Uiso 1 1 calc GR . . . .
H12F H 1.219981 0.302584 0.443348 0.034 Uiso 1 1 calc GR . . . .
C5B C 0.3922(6) 0.0934(3) 0.1581(5) 0.0283(13) Uani 1 1 d . . . . .
H5B H 0.400755 0.063198 0.146175 0.034 Uiso 1 1 calc R . . . .
C8A C 0.2980(7) 0.0580(3) 0.8493(6) 0.0422(16) Uani 1 1 d . . . . .
H8A H 0.260842 0.070492 0.899221 0.051 Uiso 1 1 calc R . . . .
C3A C 0.4601(6) 0.0236(3) 0.8033(7) 0.045(3) Uani 1 1 d . . . . .
H3A H 0.530651 0.013586 0.822410 0.054 Uiso 1 1 calc R . . . .
C5A C 0.2891(7) 0.0030(3) 0.7377(6) 0.0422(16) Uani 1 1 d . . . . .
H5A H 0.246613 -0.020588 0.714831 0.051 Uiso 1 1 calc R . . . .
C2C C 0.9592(6) 0.4506(3) 0.2016(6) 0.0417(16) Uani 1 1 d . . . . .
H2CA H 1.013791 0.430727 0.183225 0.050 Uiso 1 1 calc R . . . .
H2CB H 0.982440 0.463444 0.256083 0.050 Uiso 1 1 calc R . . . .
C4A C 0.3968(7) -0.0130(3) 0.7663(7) 0.0496(18) Uani 1 1 d . . . . .
H4AA H 0.434154 -0.025112 0.716965 0.059 Uiso 1 1 calc R . . . .
H4AB H 0.388486 -0.034713 0.810450 0.059 Uiso 1 1 calc R . . . .
C2A C 0.4735(6) 0.0559(3) 0.7323(6) 0.039(2) Uani 1 1 d . . . . .
H2AA H 0.510916 0.043430 0.683402 0.046 Uiso 1 1 calc R . . . .
H2AB H 0.515915 0.079422 0.754105 0.046 Uiso 1 1 calc R . . . .
C8C C 0.8057(7) 0.4392(3) 0.0631(6) 0.0421(17) Uani 1 1 d . U . . .
H8C H 0.783879 0.425517 0.008358 0.051 Uiso 1 1 calc R . . . .
C5C C 0.7574(7) 0.4916(3) 0.1729(7) 0.052(2) Uani 1 1 d . U . . .
H5C H 0.702000 0.511747 0.190660 0.062 Uiso 1 1 calc R . . . .
C4C C 0.8597(7) 0.5143(3) 0.1606(7) 0.0532(11) Uani 1 1 d . U . . .
H4CA H 0.881168 0.527775 0.215006 0.064 Uiso 1 1 calc R . . . .
H4CB H 0.850706 0.536168 0.116668 0.064 Uiso 1 1 calc R . . . .
C9A C 0.4046(7) 0.0427(3) 0.8777(7) 0.0496(18) Uani 1 1 d . . . . .
H9AA H 0.446449 0.066159 0.900498 0.059 Uiso 1 1 calc R . . . .
H9AB H 0.396650 0.021997 0.923872 0.059 Uiso 1 1 calc R . . . .
C6A C 0.3009(7) 0.0356(3) 0.6682(6) 0.038(2) Uani 1 1 d . . . . .
H6AA H 0.230812 0.045521 0.649828 0.045 Uiso 1 1 calc R . . . .
H6AB H 0.335954 0.023276 0.617866 0.045 Uiso 1 1 calc R . . . .
C9C C 0.9106(7) 0.4624(3) 0.0507(6) 0.0532(11) Uani 1 1 d . U . . .
H9CA H 0.965600 0.442414 0.033764 0.064 Uiso 1 1 calc R . . . .
H9CB H 0.902790 0.483015 0.004135 0.064 Uiso 1 1 calc R . . . .
C3C C 0.9436(7) 0.4842(3) 0.1327(6) 0.0520(15) Uani 1 1 d . U . . .
H3C H 1.011057 0.499268 0.123491 0.062 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1A Cl2A 2.3055(17) . ?
Pt1A S08 2.2163(17) . ?
Pt1A Cl1A 2.2997(18) . ?
Pt1A N1A 2.061(6) . ?
Pt1D Cl1D 2.2998(18) . ?
Pt1D S1D 2.2194(16) . ?
Pt1D Cl2D 2.2968(18) . ?
Pt1D N00P 2.073(5) . ?
Pt1B Cl2B 2.3024(19) . ?
Pt1B Cl1B 2.300(2) . ?
Pt1B S1B 2.2216(17) . ?
Pt1B N1B 2.079(5) . ?
Pt1C Cl2C 2.3088(18) . ?
Pt1C S1C 2.2115(17) . ?
Pt1C Cl1C 2.3100(19) . ?
Pt1C N1C 2.068(5) . ?
S08 O1A 1.470(5) . ?
S08 C12A 1.760(8) . ?
S08 C11A 1.766(7) . ?
S1D O1D 1.476(5) . ?
S1D C11D 1.766(7) . ?
S1D C12D 1.771(6) . ?
S1C O1C 1.469(5) . ?
S1C C12C 1.760(8) . ?
S1C C11C 1.760(7) . ?
S1B O1B 1.497(5) . ?
S1B C11B 1.770(6) . ?
S1B C12B 1.776(8) . ?
N1A C1A 1.507(9) . ?
N1C C1C 1.513(9) . ?
N1B C1B 1.502(8) . ?
N00P C1D 1.512(8) . ?
C3D C2D 1.544(9) . ?
C3D C9D 1.527(10) . ?
C3D C4D 1.524(10) . ?
C6D C1D 1.540(9) . ?
C6D C5D 1.536(9) . ?
C10C C1C 1.504(11) . ?
C10C C8C 1.528(10) . ?
C10A C1A 1.517(10) . ?
C10A C8A 1.537(11) . ?
C2B C1B 1.529(9) . ?
C2B C3B 1.545(10) . ?
C6C C1C 1.528(11) . ?
C6C C5C 1.530(12) . ?
C10B C8B 1.523(10) . ?
C10B C1B 1.544(9) . ?
C1D C2D 1.525(9) . ?
C1D C10D 1.522(10) . ?
C8B C7B 1.526(12) . ?
C8B C9B 1.528(10) . ?
C10D C8D 1.533(9) . ?
C8D C9D 1.525(9) . ?
C8D C7D 1.528(10) . ?
C7B C5B 1.507(11) . ?
C1B C6B 1.511(10) . ?
C5D C4D 1.517(10) . ?
C5D C7D 1.524(11) . ?
C4B C3B 1.518(11) . ?
C4B C5B 1.533(10) . ?
C1C C2C 1.527(10) . ?
C1A C2A 1.537(9) . ?
C1A C6A 1.525(10) . ?
C9B C3B 1.510(10) . ?
C7C C8C 1.510(13) . ?
C7C C5C 1.526(14) . ?
C6B C5B 1.542(10) . ?
C7A C8A 1.533(13) . ?
C7A C5A 1.511(13) . ?
C8A C9A 1.510(12) . ?
C3A C4A 1.540(13) . ?
C3A C2A 1.533(11) . ?
C3A C9A 1.497(13) . ?
C5A C4A 1.532(12) . ?
C5A C6A 1.518(11) . ?
C2C C3C 1.539(12) . ?
C8C C9C 1.546(12) . ?
C5C C4C 1.510(13) . ?
C4C C3C 1.514(14) . ?
C9C C3C 1.518(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
S08 Pt1A Cl2A 94.27(6) . . ?
S08 Pt1A Cl1A 87.56(7) . . ?
Cl1A Pt1A Cl2A 177.74(7) . . ?
N1A Pt1A Cl2A 88.81(17) . . ?
N1A Pt1A S08 175.53(17) . . ?
N1A Pt1A Cl1A 89.43(17) . . ?
S1D Pt1D Cl1D 95.85(6) . . ?
S1D Pt1D Cl2D 87.01(6) . . ?
Cl2D Pt1D Cl1D 175.67(7) . . ?
N00P Pt1D Cl1D 86.30(17) . . ?
N00P Pt1D S1D 174.88(17) . . ?
N00P Pt1D Cl2D 91.12(17) . . ?
Cl1B Pt1B Cl2B 175.80(7) . . ?
S1B Pt1B Cl2B 95.39(6) . . ?
S1B Pt1B Cl1B 87.78(7) . . ?
N1B Pt1B Cl2B 86.06(18) . . ?
N1B Pt1B Cl1B 90.98(18) . . ?
N1B Pt1B S1B 175.78(16) . . ?
Cl2C Pt1C Cl1C 177.97(6) . . ?
S1C Pt1C Cl2C 94.37(6) . . ?
S1C Pt1C Cl1C 87.59(7) . . ?
N1C Pt1C Cl2C 89.05(18) . . ?
N1C Pt1C S1C 175.55(18) . . ?
N1C Pt1C Cl1C 89.02(18) . . ?
O1A S08 Pt1A 116.6(2) . . ?
O1A S08 C12A 107.1(3) . . ?
O1A S08 C11A 108.3(3) . . ?
C12A S08 Pt1A 114.3(2) . . ?
C12A S08 C11A 101.0(3) . . ?
C11A S08 Pt1A 108.3(3) . . ?
O1D S1D Pt1D 115.5(2) . . ?
O1D S1D C11D 107.6(3) . . ?
O1D S1D C12D 108.1(3) . . ?
C11D S1D Pt1D 114.1(2) . . ?
C11D S1D C12D 100.7(4) . . ?
C12D S1D Pt1D 109.6(2) . . ?
O1C S1C Pt1C 115.9(2) . . ?
O1C S1C C12C 107.3(3) . . ?
O1C S1C C11C 108.8(3) . . ?
C12C S1C Pt1C 114.3(2) . . ?
C12C S1C C11C 101.2(4) . . ?
C11C S1C Pt1C 108.2(3) . . ?
O1B S1B Pt1B 115.5(2) . . ?
O1B S1B C11B 108.7(3) . . ?
O1B S1B C12B 107.5(3) . . ?
C11B S1B Pt1B 109.2(2) . . ?
C11B S1B C12B 100.8(4) . . ?
C12B S1B Pt1B 114.1(3) . . ?
C1A N1A Pt1A 124.5(4) . . ?
C1C N1C Pt1C 123.8(4) . . ?
C1B N1B Pt1B 124.7(4) . . ?
C1D N00P Pt1D 124.5(4) . . ?
C9D C3D C2D 108.5(6) . . ?
C4D C3D C2D 109.5(6) . . ?
C4D C3D C9D 109.9(6) . . ?
C5D C6D C1D 109.7(6) . . ?
C1C C10C C8C 109.3(7) . . ?
C1A C10A C8A 109.6(7) . . ?
C1B C2B C3B 110.5(6) . . ?
C1C C6C C5C 109.2(7) . . ?
C8B C10B C1B 107.8(6) . . ?
N00P C1D C6D 107.8(5) . . ?
N00P C1D C2D 111.8(5) . . ?
N00P C1D C10D 109.3(5) . . ?
C2D C1D C6D 108.4(6) . . ?
C10D C1D C6D 109.1(6) . . ?
C10D C1D C2D 110.3(5) . . ?
C1D C2D C3D 109.2(5) . . ?
C10B C8B C7B 110.9(7) . . ?
C10B C8B C9B 110.6(6) . . ?
C7B C8B C9B 109.4(7) . . ?
C1D C10D C8D 110.4(6) . . ?
C9D C8D C10D 107.8(6) . . ?
C9D C8D C7D 110.3(6) . . ?
C7D C8D C10D 108.9(6) . . ?
C8D C9D C3D 110.4(6) . . ?
C5B C7B C8B 109.6(6) . . ?
N1B C1B C2B 108.4(5) . . ?
N1B C1B C10B 110.9(5) . . ?
N1B C1B C6B 109.8(6) . . ?
C2B C1B C10B 108.2(6) . . ?
C6B C1B C2B 109.6(6) . . ?
C6B C1B C10B 109.9(5) . . ?
C4D C5D C6D 109.1(6) . . ?
C4D C5D C7D 110.0(6) . . ?
C7D C5D C6D 109.3(6) . . ?
C3B C4B C5B 110.5(6) . . ?
N1C C1C C6C 109.8(6) . . ?
N1C C1C C2C 106.2(5) . . ?
C10C C1C N1C 111.1(6) . . ?
C10C C1C C6C 108.9(6) . . ?
C10C C1C C2C 111.5(7) . . ?
C2C C1C C6C 109.3(7) . . ?
N1A C1A C10A 110.6(6) . . ?
N1A C1A C2A 108.2(5) . . ?
N1A C1A C6A 110.6(6) . . ?
C10A C1A C2A 108.7(6) . . ?
C10A C1A C6A 109.1(6) . . ?
C6A C1A C2A 109.5(6) . . ?
C3B C9B C8B 109.2(6) . . ?
C4B C3B C2B 107.9(6) . . ?
C9B C3B C2B 108.7(6) . . ?
C9B C3B C4B 110.4(6) . . ?
C5D C4D C3D 109.9(6) . . ?
C8C C7C C5C 110.2(8) . . ?
C1B C6B C5B 110.6(6) . . ?
C5D C7D C8D 109.8(6) . . ?
C5A C7A C8A 109.7(7) . . ?
C7B C5B C4B 110.2(7) . . ?
C7B C5B C6B 108.6(6) . . ?
C4B C5B C6B 107.8(6) . . ?
C7A C8A C10A 108.8(7) . . ?
C9A C8A C10A 110.1(7) . . ?
C9A C8A C7A 109.3(8) . . ?
C2A C3A C4A 108.2(8) . . ?
C9A C3A C4A 111.0(8) . . ?
C9A C3A C2A 109.6(7) . . ?
C7A C5A C4A 108.9(8) . . ?
C7A C5A C6A 109.8(7) . . ?
C6A C5A C4A 110.4(7) . . ?
C1C C2C C3C 108.9(6) . . ?
C5A C4A C3A 108.5(7) . . ?
C3A C2A C1A 110.0(6) . . ?
C10C C8C C9C 109.2(7) . . ?
C7C C8C C10C 109.4(7) . . ?
C7C C8C C9C 108.0(8) . . ?
C7C C5C C6C 109.4(8) . . ?
C4C C5C C6C 109.0(7) . . ?
C4C C5C C7C 110.0(9) . . ?
C5C C4C C3C 109.7(8) . . ?
C3A C9A C8A 109.7(8) . . ?
C5A C6A C1A 109.6(7) . . ?
C3C C9C C8C 110.7(8) . . ?
C4C C3C C2C 109.9(8) . . ?
C4C C3C C9C 110.4(8) . . ?
C9C C3C C2C 107.3(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 177.4 49.9 '2Methanol - 1Water'
2 0.000 0.500 0.500 177.4 49.9 '2Methanol - 1Water'
3 0.500 0.000 0.500 31.9 0.0 ?
4 0.500 0.500 0.000 31.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
