# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_exp_322
_database_code_depnum_ccdc_archive 'CCDC 1045315'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_formula_moiety         'C18 H22 N3 Pt, F6 P'
_chemical_formula_sum            'C18 H22 F6 N3 P Pt'
_chemical_formula_weight         620.44
_chemical_oxdiff_formula         'C20 H20 Pt N3 P F6'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.9042(2)
_cell_length_b                   12.0936(3)
_cell_length_c                   15.9712(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.7300(16)
_cell_angle_gamma                90
_cell_volume                     2101.68(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.9750
_cell_measurement_theta_min      3.6590
_exptl_absorpt_coefficient_mu    13.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.9607
_exptl_crystal_description       block
_exptl_crystal_F_000             1179.6023
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6810
_diffrn_reflns_theta_full        72.9877
_diffrn_reflns_theta_max         72.99
_diffrn_reflns_theta_min         4.06
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2299
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9509
_diffrn_measured_fraction_theta_max 0.9509
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   78.00  167.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913   61.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  111.00  160.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913  125.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   88.00  169.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913   30.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega  121.00  171.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913   61.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   84.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913   61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913  -45.0000   30.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0375461000
_diffrn_orient_matrix_UB_12      0.0751945000
_diffrn_orient_matrix_UB_13      -0.0719388000
_diffrn_orient_matrix_UB_21      -0.0709674000
_diffrn_orient_matrix_UB_22      -0.0755643000
_diffrn_orient_matrix_UB_23      -0.0641123000
_diffrn_orient_matrix_UB_31      -0.1165823000
_diffrn_orient_matrix_UB_32      0.0697564000
_diffrn_orient_matrix_UB_33      0.0079494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3842
_reflns_number_total             3990
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.1443
_refine_diff_density_min         -2.6076
_refine_diff_density_rms         0.2483
_refine_ls_d_res_high            0.8062
_refine_ls_d_res_low             10.8811
_refine_ls_goodness_of_fit_ref   1.0341
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.0341
_refine_ls_shift/su_max          0.0189
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1252
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.746849(18) 0.636407(16) 0.566924(11) 0.00734(13) Uani 1.000000 .
N0aa N 0.7619(4) 0.7709(4) 0.6575(3) 0.0113(9) Uani 1.000000 .
C0aa C 0.8712(5) 0.8206(5) 0.6755(3) 0.0119(10) Uani 1.000000 .
C1aa C 0.7826(5) 0.9482(5) 0.7686(3) 0.0153(11) Uani 1.000000 .
C15 C 0.8835(6) 0.9101(5) 0.7303(4) 0.0170(12) Uani 1.000000 .
C19 C 0.6692(6) 0.8973(5) 0.7498(3) 0.0168(11) Uani 1.000000 .
C20 C 0.6628(5) 0.8082(5) 0.6949(3) 0.0125(11) Uani 1.000000 .
P1 P 0.73734(12) 1.28535(11) 0.81341(8) 0.0106(3) Uani 1.000000 .
F5 F 0.8541(3) 1.2035(3) 0.8176(2) 0.0248(8) Uani 1.000000 .
F6 F 0.6455(3) 1.1812(3) 0.8125(3) 0.0267(8) Uani 1.000000 .
F9 F 0.7341(3) 1.2829(4) 0.7138(2) 0.0283(9) Uani 1.000000 .
C2aa C 0.8763(5) 0.5452(5) 0.6347(3) 0.0140(11) Uani 1.000000 .
C8 C 0.6204(5) 0.5547(5) 0.6335(3) 0.0146(11) Uani 1.000000 .
C3aa C 0.7332(5) 0.5088(5) 0.4834(3) 0.0164(11) Uani 1.000000 .
N4 N 0.8707(4) 0.7207(4) 0.4876(3) 0.0111(9) Uani 1.000000 .
N6 N 0.6262(4) 0.7420(4) 0.4897(2) 0.0099(9) Uani 1.000000 .
C5 C 0.6828(5) 0.8082(5) 0.4357(3) 0.0126(11) Uani 1.000000 .
C6 C 0.9916(5) 0.7003(5) 0.4860(3) 0.0143(11) Uani 1.000000 .
C7 C 1.0638(5) 0.7468(5) 0.4269(4) 0.0182(12) Uani 1.000000 .
C9 C 0.5026(5) 0.7552(5) 0.4959(4) 0.0167(11) Uani 1.000000 .
C10 C 0.8165(6) 0.7909(4) 0.4306(3) 0.0122(11) Uani 1.000000 .
C11 C 1.0080(6) 0.8186(5) 0.3685(4) 0.0215(13) Uani 1.000000 .
C12 C 0.4936(6) 0.8987(6) 0.3956(4) 0.0295(15) Uani 1.000000 .
C13 C 0.6174(6) 0.8884(6) 0.3884(4) 0.0232(14) Uani 1.000000 .
C14 C 0.4352(6) 0.8296(6) 0.4495(4) 0.0258(14) Uani 1.000000 .
C4 C 0.8832(6) 0.8405(5) 0.3704(4) 0.0187(12) Uani 1.000000 .
F1 F 0.8285(4) 1.3895(3) 0.8147(3) 0.0263(8) Uani 1.000000 .
F2 F 0.6218(4) 1.3668(3) 0.8097(3) 0.0247(9) Uani 1.000000 .
F3 F 0.7420(3) 1.2873(4) 0.9136(2) 0.0328(10) Uani 1.000000 .
H9 H 0.4633(5) 0.7112(5) 0.5337(4) 0.0201(14) Uiso 1.000000 R
H14 H 0.3507(6) 0.8342(6) 0.4537(4) 0.0310(16) Uiso 1.000000 R
H13 H 0.6576(6) 0.9343(6) 0.3524(4) 0.0279(16) Uiso 1.000000 R
H6 H 1.0284(5) 0.6531(5) 0.5261(3) 0.0172(13) Uiso 1.000000 R
H7 H 1.1471(5) 0.7303(5) 0.4264(4) 0.0218(14) Uiso 1.000000 R
H11 H 1.0538(6) 0.8520(5) 0.3284(4) 0.0258(15) Uiso 1.000000 R
H4 H 0.8448(6) 0.8883(5) 0.3313(4) 0.0224(14) Uiso 1.000000 R
H0aa H 0.9404(5) 0.7943(5) 0.6507(3) 0.0143(12) Uiso 1.000000 R
H20 H 0.5876(5) 0.7732(5) 0.6835(3) 0.0150(13) Uiso 1.000000 R
H19 H 0.5989(6) 0.9227(5) 0.7738(3) 0.0202(14) Uiso 1.000000 R
H1aa H 0.7897(5) 1.0067(5) 0.8064(3) 0.0183(13) Uiso 1.000000 R
H15 H 0.9595(6) 0.9439(5) 0.7408(4) 0.0204(15) Uiso 1.000000 R
H3aa H 0.804(2) 0.509(2) 0.4502(18) 0.0245(17) Uiso 1.000000 GR
H3ab H 0.730(4) 0.4401(5) 0.5132(3) 0.0245(17) Uiso 1.000000 GR
H3ac H 0.660(2) 0.517(2) 0.4473(18) 0.0245(17) Uiso 1.000000 GR
H2aa H 0.8365(5) 0.497(3) 0.6726(19) 0.0210(16) Uiso 1.000000 GR
H2ab H 0.922(3) 0.501(3) 0.5972(4) 0.0210(16) Uiso 1.000000 GR
H2ac H 0.931(2) 0.5939(5) 0.666(2) 0.0210(16) Uiso 1.000000 GR
H8a H 0.636(2) 0.4766(5) 0.632(2) 0.0218(17) Uiso 1.000000 GR
H8b H 0.627(3) 0.579(3) 0.6908(7) 0.0218(17) Uiso 1.000000 GR
H8c H 0.5392(6) 0.570(3) 0.6094(17) 0.0218(17) Uiso 1.000000 GR
H12 H 0.4489(6) 0.9518(6) 0.3645(4) 0.0354(18) Uiso 1.000000 R


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 N0aa 2.176(5) . ?
Pt1 C2aa 2.045(5) . ?
Pt1 C8 2.050(5) . ?
Pt1 C3aa 2.039(6) . ?
Pt1 N4 2.166(4) . ?
Pt1 N6 2.162(4) . ?
N0aa C0aa 1.349(7) . ?
N0aa C20 1.347(7) . ?
C0aa C15 1.392(8) . ?
C1aa C15 1.373(9) . ?
C1aa C19 1.397(8) . ?
C19 C20 1.389(8) . ?
P1 F5 1.610(4) . ?
P1 F6 1.609(4) . ?
P1 F9 1.589(3) . ?
P1 F1 1.604(4) . ?
P1 F2 1.597(4) . ?
P1 F3 1.598(4) . ?
N4 C6 1.342(7) . ?
N4 C10 1.352(7) . ?
N6 C5 1.355(7) . ?
N6 C9 1.367(7) . ?
C5 C10 1.480(9) . ?
C5 C13 1.396(9) . ?
C6 C7 1.387(8) . ?
C7 C11 1.385(9) . ?
C9 C14 1.352(9) . ?
C10 C4 1.380(8) . ?
C11 C4 1.389(9) . ?
C12 C13 1.368(10) . ?
C12 C14 1.385(10) . ?

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
C2aa Pt1 N0aa 91.81(19) . . ?
C8 Pt1 N0aa 92.26(19) . . ?
C8 Pt1 C2aa 86.0(2) . . ?
C3aa Pt1 N0aa 179.19(19) . . ?
C3aa Pt1 C2aa 87.5(2) . . ?
C3aa Pt1 C8 87.3(2) . . ?
N4 Pt1 N0aa 90.82(16) . . ?
N4 Pt1 C2aa 97.36(19) . . ?
N4 Pt1 C8 175.38(19) . . ?
N4 Pt1 C3aa 89.70(19) . . ?
N6 Pt1 N0aa 87.42(16) . . ?
N6 Pt1 C2aa 173.87(19) . . ?
N6 Pt1 C8 100.1(2) . . ?
N6 Pt1 C3aa 93.31(19) . . ?
N6 Pt1 N4 76.57(17) . . ?
C0aa N0aa Pt1 120.2(3) . . ?
C20 N0aa Pt1 121.1(4) . . ?
C20 N0aa C0aa 118.7(5) . . ?
C15 C0aa N0aa 121.8(5) . . ?
C19 C1aa C15 118.7(5) . . ?
C1aa C15 C0aa 119.6(5) . . ?
C20 C19 C1aa 119.0(5) . . ?
C19 C20 N0aa 122.1(5) . . ?
F6 P1 F5 90.52(19) . . ?
F9 P1 F5 89.8(2) . . ?
F9 P1 F6 90.2(2) . . ?
F1 P1 F5 89.7(2) . . ?
F1 P1 F6 179.7(2) . . ?
F1 P1 F9 90.0(2) . . ?
F2 P1 F5 179.7(2) . . ?
F2 P1 F6 89.63(19) . . ?
F2 P1 F9 90.5(2) . . ?
F2 P1 F1 90.2(2) . . ?
F3 P1 F5 89.7(2) . . ?
F3 P1 F6 90.0(2) . . ?
F3 P1 F9 179.4(2) . . ?
F3 P1 F1 89.8(2) . . ?
F3 P1 F2 90.1(2) . . ?
C6 N4 Pt1 125.1(4) . . ?
C10 N4 Pt1 115.3(4) . . ?
C10 N4 C6 119.3(5) . . ?
C5 N6 Pt1 115.3(3) . . ?
C9 N6 Pt1 126.4(4) . . ?
C9 N6 C5 118.0(5) . . ?
C10 C5 N6 116.3(5) . . ?
C13 C5 N6 121.1(5) . . ?
C13 C5 C10 122.6(5) . . ?
C7 C6 N4 122.7(5) . . ?
C11 C7 C6 117.9(5) . . ?
C14 C9 N6 122.8(5) . . ?
C5 C10 N4 116.2(5) . . ?
C4 C10 N4 121.0(5) . . ?
C4 C10 C5 122.8(5) . . ?
C4 C11 C7 119.6(5) . . ?
C14 C12 C13 119.5(6) . . ?
C12 C13 C5 119.4(6) . . ?
C12 C14 C9 119.1(6) . . ?
C11 C4 C10 119.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        2
_chemical_name_common            2
_exptl_crystal_colour            white
####################################################################### 
# 
# 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_MC35
_database_code_depnum_ccdc_archive 'CCDC 1045316'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_formula_moiety         'C19 H22 N3 O Pt, F6 P'
_chemical_formula_sum            'C19 H22 F6 N3 O P Pt'
_chemical_formula_weight         648.45
_chemical_oxdiff_formula         'C18 H23 Pt N3 O PF6'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1410(4)
_cell_length_b                   9.5731(4)
_cell_length_c                   13.2139(6)
_cell_angle_alpha                108.296(4)
_cell_angle_beta                 97.486(4)
_cell_angle_gamma                95.712(3)
_cell_volume                     1076.32(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      72.9880
_cell_measurement_theta_min      4.9140
_exptl_absorpt_coefficient_mu    13.529
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.0007
_exptl_crystal_description       needle
_exptl_crystal_F_000             617.9334
_exptl_crystal_size_max          0.1742
_exptl_crystal_size_mid          0.1256
_exptl_crystal_size_min          0.0673
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6376
_diffrn_reflns_theta_full        73.0082
_diffrn_reflns_theta_max         73.01
_diffrn_reflns_theta_min         3.58
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2299
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9480
_diffrn_measured_fraction_theta_max 0.9445
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1418  -99.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913  -94.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega   42.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913 -125.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913  -30.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega   87.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913   30.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega   96.00  168.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913  125.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913   45.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  134.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913  -77.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      103.5913  -30.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega -107.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  -90.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1510005000
_diffrn_orient_matrix_UB_12      0.0982480000
_diffrn_orient_matrix_UB_13      0.0162706000
_diffrn_orient_matrix_UB_21      -0.0747380000
_diffrn_orient_matrix_UB_22      0.1404531000
_diffrn_orient_matrix_UB_23      0.0376030000
_diffrn_orient_matrix_UB_31      0.0341260000
_diffrn_orient_matrix_UB_32      0.0016877000
_diffrn_orient_matrix_UB_33      0.1177022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3878
_reflns_number_total             4066
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.0092
_refine_diff_density_min         -1.4797
_refine_diff_density_rms         0.1276
_refine_ls_d_res_high            0.8061
_refine_ls_d_res_low             12.3611
_refine_ls_goodness_of_fit_ref   0.6730
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      0.6730
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0755
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt -0.003563(12) 0.048142(12) 0.747661(9) 0.01437(8) Uani 1.000000 .
N5 N -0.0924(3) 0.1898(3) 0.6612(2) 0.0149(6) Uani 1.000000 .
N6 N 0.0714(3) 0.2406(4) 0.8926(2) 0.0147(6) Uani 1.000000 .
N7 N -0.1944(4) 0.0651(3) 0.8288(3) 0.0159(6) Uani 1.000000 .
C2aa C -0.3280(4) -0.0209(4) 0.7887(3) 0.0188(7) Uani 1.000000 .
C3aa C -0.4342(4) 0.1235(4) 0.9346(3) 0.0211(7) Uani 1.000000 .
C4aa C 0.0157(4) 0.3698(4) 1.0663(3) 0.0180(7) Uani 1.000000 .
C0aa C -0.0263(4) 0.2659(4) 0.9622(3) 0.0159(6) Uani 1.000000 .
C16 C -0.2957(4) 0.2099(4) 0.9785(3) 0.0186(7) Uani 1.000000 .
C1aa C -0.1767(4) 0.1793(4) 0.9234(3) 0.0152(6) Uani 1.000000 .
C20 C -0.4491(4) 0.0047(4) 0.8401(3) 0.0207(7) Uani 1.000000 .
C5aa C 0.2087(4) 0.3180(4) 0.9235(3) 0.0182(7) Uani 1.000000 .
C6aa C 0.2580(4) 0.4229(4) 1.0250(3) 0.0199(7) Uani 1.000000 .
C18 C -0.0874(5) -0.1451(5) 0.6219(3) 0.0248(8) Uani 1.000000 .
C19 C 0.0841(5) -0.0807(5) 0.8313(3) 0.0241(8) Uani 1.000000 .
C10 C -0.0052(4) 0.3115(4) 0.6629(3) 0.0177(7) Uani 1.000000 .
C11 C -0.2937(4) 0.2554(4) 0.5591(3) 0.0171(7) Uani 1.000000 .
C12 C -0.2341(4) 0.1613(4) 0.6087(3) 0.0157(6) Uani 1.000000 .
C13 C -0.0570(4) 0.4110(4) 0.6146(3) 0.0199(7) Uani 1.000000 .
C14 C 0.1832(5) 0.0432(5) 0.6769(3) 0.0230(8) Uani 1.000000 .
C15 C 0.1608(4) 0.4472(4) 1.0988(3) 0.0225(7) Uani 1.000000 .
C17 C -0.2045(4) 0.3839(4) 0.5633(3) 0.0175(7) Uani 1.000000 .
H10 H 0.0935(4) 0.3303(4) 0.6976(3) 0.0212(8) Uiso 1.000000 R
H12 H -0.2941(4) 0.0752(4) 0.6056(3) 0.0188(8) Uiso 1.000000 R
H17 H -0.2427(4) 0.4504(4) 0.5324(3) 0.0210(8) Uiso 1.000000 R
H13 H 0.0063(4) 0.4945(4) 0.6166(3) 0.0239(8) Uiso 1.000000 R
H5aa H 0.2745(4) 0.3006(4) 0.8743(3) 0.0218(8) Uiso 1.000000 R
H6aa H 0.3540(4) 0.4758(4) 1.0432(3) 0.0238(8) Uiso 1.000000 R
H15 H 0.1916(4) 0.5138(4) 1.1686(3) 0.0270(9) Uiso 1.000000 R
H4aa H -0.0526(4) 0.3873(4) 1.1135(3) 0.0216(8) Uiso 1.000000 R
H2aa H -0.3389(4) -0.1000(4) 0.7243(3) 0.0225(8) Uiso 1.000000 R
H16 H -0.2825(4) 0.2874(4) 1.0439(3) 0.0223(8) Uiso 1.000000 R
H3aa H -0.5162(4) 0.1455(4) 0.9684(3) 0.0253(9) Uiso 1.000000 R
H20 H -0.5399(4) -0.0575(4) 0.8116(3) 0.0248(8) Uiso 1.000000 R
H18a H -0.148(3) -0.1224(6) 0.5660(11) 0.0372(13) Uiso 1.000000 GR
H18b H -0.0064(5) -0.1917(19) 0.5934(17) 0.0372(13) Uiso 1.000000 GR
H18c H -0.146(3) -0.2113(15) 0.6476(6) 0.0372(13) Uiso 1.000000 GR
H14a H 0.1581(8) 0.050(3) 0.6059(10) 0.0344(12) Uiso 1.000000 GR
H14b H 0.2578(13) 0.1255(19) 0.7202(13) 0.0344(12) Uiso 1.000000 GR
H14c H 0.221(2) -0.0484(15) 0.671(2) 0.0344(12) Uiso 1.000000 GR
H19a H 0.1745(19) -0.0265(13) 0.8789(18) 0.0361(13) Uiso 1.000000 GR
H19b H 0.0134(14) -0.106(3) 0.8728(19) 0.0361(13) Uiso 1.000000 GR
H19c H 0.106(3) -0.1702(16) 0.7812(4) 0.0361(13) Uiso 1.000000 GR
P1 P 0.58495(9) 0.44418(9) 1.26998(7) 0.01547(17) Uani 1.000000 .
F5 F 0.7271(3) 0.4601(3) 1.21332(18) 0.0344(6) Uani 1.000000 .
F6 F 0.4439(3) 0.4275(3) 1.3273(2) 0.0355(6) Uani 1.000000 .
F1 F 0.6743(2) 0.5635(2) 1.38063(17) 0.0245(5) Uani 1.000000 .
F2 F 0.4969(2) 0.3240(2) 1.15929(17) 0.0244(4) Uani 1.000000 .
F3 F 0.6485(3) 0.3134(2) 1.30631(18) 0.0286(5) Uani 1.000000 .
F4 F 0.5240(3) 0.5765(3) 1.2355(2) 0.0375(6) Uani 1.000000 .
O1 O -0.5497(3) 0.1494(3) 0.5540(2) 0.0234(5) Uani 1.000000 .
C2 C -0.4540(4) 0.2110(4) 0.4981(3) 0.0202(7) Uani 1.000000 .
H1 H -0.570(5) 0.2163(6) 0.604(3) 0.0351(8) Uiso 1.000000 GR


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 N5 2.180(3) . ?
Pt1 N6 2.174(3) . ?
Pt1 N7 2.157(3) . ?
Pt1 C18 2.056(4) . ?
Pt1 C19 2.051(4) . ?
Pt1 C14 2.048(4) . ?
N5 C10 1.337(5) . ?
N5 C12 1.346(5) . ?
N6 C0aa 1.349(5) . ?
N6 C5aa 1.335(5) . ?
N7 C2aa 1.345(5) . ?
N7 C1aa 1.356(5) . ?
C2aa C20 1.375(5) . ?
C3aa C16 1.387(5) . ?
C3aa C20 1.380(5) . ?
C4aa C0aa 1.398(5) . ?
C4aa C15 1.396(5) . ?
C0aa C1aa 1.471(5) . ?
C16 C1aa 1.391(5) . ?
C5aa C6aa 1.385(5) . ?
C6aa C15 1.385(5) . ?
C10 C13 1.389(5) . ?
C11 C12 1.383(5) . ?
C11 C17 1.389(5) . ?
C11 C2 1.527(5) . ?
C13 C17 1.388(5) . ?
P1 F5 1.599(2) . ?
P1 F6 1.597(2) . ?
P1 F1 1.601(2) . ?
P1 F2 1.601(2) . ?
P1 F3 1.608(2) . ?
P1 F4 1.600(3) . ?
O1 C2 1.413(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
N6 Pt1 N5 90.47(11) . . ?
N7 Pt1 N5 88.58(12) . . ?
N7 Pt1 N6 76.58(11) . . ?
C18 Pt1 N5 93.58(14) . . ?
C18 Pt1 N6 173.18(13) . . ?
C18 Pt1 N7 98.01(15) . . ?
C19 Pt1 N5 178.54(12) . . ?
C19 Pt1 N6 88.28(15) . . ?
C19 Pt1 N7 91.86(15) . . ?
C19 Pt1 C18 87.73(17) . . ?
C14 Pt1 N5 91.03(15) . . ?
C14 Pt1 N6 100.25(14) . . ?
C14 Pt1 N7 176.80(12) . . ?
C14 Pt1 C18 85.18(17) . . ?
C14 Pt1 C19 88.45(18) . . ?
C10 N5 Pt1 119.3(2) . . ?
C12 N5 Pt1 122.1(2) . . ?
C12 N5 C10 118.6(3) . . ?
C0aa N6 Pt1 114.3(2) . . ?
C5aa N6 Pt1 125.7(2) . . ?
C5aa N6 C0aa 119.2(3) . . ?
C2aa N7 Pt1 124.9(2) . . ?
C1aa N7 Pt1 115.4(2) . . ?
C1aa N7 C2aa 119.5(3) . . ?
C20 C2aa N7 121.9(3) . . ?
C20 C3aa C16 119.2(3) . . ?
C15 C4aa C0aa 119.6(3) . . ?
C4aa C0aa N6 120.7(3) . . ?
C1aa C0aa N6 116.9(3) . . ?
C1aa C0aa C4aa 122.3(3) . . ?
C1aa C16 C3aa 119.2(3) . . ?
C0aa C1aa N7 115.9(3) . . ?
C16 C1aa N7 120.8(3) . . ?
C16 C1aa C0aa 123.3(3) . . ?
C3aa C20 C2aa 119.3(3) . . ?
C6aa C5aa N6 123.3(3) . . ?
C15 C6aa C5aa 118.4(3) . . ?
C13 C10 N5 122.3(3) . . ?
C17 C11 C12 119.0(3) . . ?
C2 C11 C12 118.6(3) . . ?
C2 C11 C17 122.3(3) . . ?
C11 C12 N5 122.4(3) . . ?
C17 C13 C10 119.0(3) . . ?
C6aa C15 C4aa 118.7(3) . . ?
C13 C17 C11 118.6(3) . . ?
F6 P1 F5 179.44(16) . . ?
F1 P1 F5 89.76(12) . . ?
F1 P1 F6 90.03(12) . . ?
F2 P1 F5 89.93(12) . . ?
F2 P1 F6 90.28(13) . . ?
F2 P1 F1 179.50(13) . . ?
F3 P1 F5 89.65(14) . . ?
F3 P1 F6 89.83(14) . . ?
F3 P1 F1 89.51(12) . . ?
F3 P1 F2 90.10(12) . . ?
F4 P1 F5 90.05(16) . . ?
F4 P1 F6 90.46(16) . . ?
F4 P1 F1 89.48(12) . . ?
F4 P1 F2 90.92(12) . . ?
F4 P1 F3 178.94(13) . . ?
O1 C2 C11 112.1(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 3 5 0.0236 -2.9911 2.9923 5.0013 -0.0763 0.8319 0.4916
0 1 -8 0.0364 -0.0108 1.0054 -7.9966 -0.0330 -0.1587 -0.9399
0 -6 5 0.0337 0.0028 -5.9983 4.9959 -0.5076 -0.6548 0.5780
0 6 -5 0.0337 -0.0028 5.9983 -4.9959 0.5076 0.6548 -0.5780
-5 3 3 0.0185 -4.9943 2.9933 3.0035 -0.4112 0.9066 0.1881
4 -4 5 0.0692 4.0049 -3.9990 4.9938 0.2931 -0.6732 0.7177
0 4 3 0.0518 0.0072 3.9939 3.0003 0.4423 0.6732 0.3601
-5 1 -4 0.0311 -5.0059 1.0008 -3.9945 -0.7226 0.3645 -0.6393
5 0 -6 0.1105 4.9922 0.0062 -6.0013 0.6568 -0.5979 -0.5360

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        3
_chemical_name_common            3
_exptl_crystal_colour            white
####################################################################### 
# 
# 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_MC36
_database_code_depnum_ccdc_archive 'CCDC 1045317'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_formula_moiety         'C21 H26 N3 O2 Pt, F6 P'
_chemical_formula_sum            'C21 H26 F6 N3 O2 P Pt'
_chemical_formula_weight         692.50
_chemical_oxdiff_formula         'Pt C21 H26 N3 O2 P F6'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.94969(19)
_cell_length_b                   14.3600(2)
_cell_length_c                   15.7460(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.7748(17)
_cell_angle_gamma                90
_cell_volume                     2458.57(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    289.33(10)
_cell_measurement_theta_max      74.1560
_cell_measurement_theta_min      4.1590
_exptl_absorpt_coefficient_mu    11.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.8708
_exptl_crystal_description       block
_exptl_crystal_F_000             1332.1935
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8172
_diffrn_reflns_theta_full        74.1957
_diffrn_reflns_theta_max         74.20
_diffrn_reflns_theta_min         4.18
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.33(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2299
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9509
_diffrn_measured_fraction_theta_max 0.9509
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  126.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946   30.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   96.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946   30.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   84.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946   77.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946  -61.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   95.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946   15.0000  150.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0028853000
_diffrn_orient_matrix_UB_12      0.0945578000
_diffrn_orient_matrix_UB_13      0.0459796000
_diffrn_orient_matrix_UB_21      -0.1286102000
_diffrn_orient_matrix_UB_22      -0.0228378000
_diffrn_orient_matrix_UB_23      0.0245951000
_diffrn_orient_matrix_UB_31      0.0592262000
_diffrn_orient_matrix_UB_32      -0.0454045000
_diffrn_orient_matrix_UB_33      0.0835809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -9
_reflns_number_gt                4174
_reflns_number_total             4766
_reflns_odcompleteness_completeness 98.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.1823
_refine_diff_density_min         -0.8441
_refine_diff_density_rms         0.1375
_refine_ls_d_res_high            0.8012
_refine_ls_d_res_low             10.5764
_refine_ls_goodness_of_fit_ref   0.6773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      0.6773
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0864
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C22(H22), C15(H15), C17(H17), C19(H19), C20(H20), C24(H24),
 C27(H27), C30(H30), C33(H33), C9(H9), C25(H25)
2.c Idealised Me refined as rotating group:
 C0aa(H0aa,H0ab,H0ac), C2aa(H2aa,H2ab,H2ac), C14(H14a,H14b,H14c), C1(H1a,H1b,
 H1c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.396314(12) 0.666467(10) 0.273208(9) 0.01121(8) Uani 1.000000 .
N0aa N 0.2003(3) 0.6534(2) 0.2753(2) 0.0138(7) Uani 1.000000 .
C0aa C 0.5799(4) 0.6852(3) 0.2644(3) 0.0214(8) Uani 1.000000 .
H0aa H 0.5913(5) 0.7415(12) 0.2334(18) 0.0321(13) Uiso 1.000000 GR
H0ab H 0.6237(5) 0.690(2) 0.3207(3) 0.0321(13) Uiso 1.000000 GR
H0ac H 0.6105(8) 0.6333(11) 0.2348(18) 0.0321(13) Uiso 1.000000 GR
N13 N 0.3888(3) 0.7896(2) 0.3549(2) 0.0147(6) Uani 1.000000 .
N1aa N 0.3200(3) 0.7515(2) 0.16703(19) 0.0133(6) Uani 1.000000 .
C2aa C 0.4545(4) 0.5839(3) 0.3753(2) 0.0175(8) Uani 1.000000 .
H2aa H 0.479(3) 0.6222(3) 0.4243(5) 0.0263(11) Uiso 1.000000 GR
H2ab H 0.3886(9) 0.5438(14) 0.3875(12) 0.0263(11) Uiso 1.000000 GR
H2ac H 0.5229(17) 0.5468(15) 0.3623(7) 0.0263(11) Uiso 1.000000 GR
C10 C 0.1378(4) 0.8254(3) 0.1006(3) 0.0186(8) Uani 1.000000 .
H10 H 0.0534(4) 0.8348(3) 0.0976(3) 0.0223(10) Uiso 1.000000 R
C11 C 0.1964(3) 0.7630(2) 0.1594(2) 0.0125(7) Uani 1.000000 .
C22 C 0.4103(4) 0.9538(3) 0.3776(2) 0.0185(8) Uani 1.000000 .
H22 H 0.4397(4) 1.0107(3) 0.3605(2) 0.0222(9) Uiso 1.000000 R
C1aa C 0.1286(4) 0.7056(3) 0.2166(2) 0.0157(7) Uani 1.000000 .
C15 C 0.3851(4) 0.7972(3) 0.1136(2) 0.0165(7) Uani 1.000000 .
H15 H 0.4695(4) 0.7872(3) 0.1179(2) 0.0199(9) Uiso 1.000000 R
C17 C 0.2064(4) 0.8734(3) 0.0463(3) 0.0208(8) Uani 1.000000 .
H17 H 0.1686(4) 0.9151(3) 0.0062(3) 0.0249(10) Uiso 1.000000 R
C19 C 0.3324(4) 0.8584(3) 0.0526(3) 0.0203(8) Uani 1.000000 .
H19 H 0.3803(4) 0.8891(3) 0.0164(3) 0.0244(10) Uiso 1.000000 R
C20 C 0.1453(4) 0.5993(3) 0.3282(3) 0.0191(8) Uani 1.000000 .
H20 H 0.1945(4) 0.5631(3) 0.3675(3) 0.0229(10) Uiso 1.000000 R
C24 C 0.4291(4) 0.8732(3) 0.3323(2) 0.0160(8) Uani 1.000000 .
H24 H 0.4712(4) 0.8773(3) 0.2845(2) 0.0192(9) Uiso 1.000000 R
C25 C 0.3072(4) 0.8613(3) 0.4735(3) 0.0211(8) Uani 1.000000 .
C27 C 0.0016(4) 0.7036(3) 0.2111(3) 0.0199(8) Uani 1.000000 .
H27 H -0.0461(4) 0.7390(3) 0.1703(3) 0.0239(9) Uiso 1.000000 R
C30 C 0.3297(4) 0.7844(3) 0.4249(2) 0.0185(8) Uani 1.000000 .
H30 H 0.3028(4) 0.7264(3) 0.4415(2) 0.0222(9) Uiso 1.000000 R
C33 C 0.0199(4) 0.5942(3) 0.3278(3) 0.0208(8) Uani 1.000000 .
H33 H -0.0150(4) 0.5563(3) 0.3663(3) 0.0249(10) Uiso 1.000000 R
C3aa C 0.3469(4) 0.9482(3) 0.4488(2) 0.0175(8) Uani 1.000000 .
C14 C 0.4037(4) 0.5506(3) 0.1982(3) 0.0201(8) Uani 1.000000 .
H14a H 0.3318(14) 0.5133(11) 0.2016(16) 0.0301(12) Uiso 1.000000 GR
H14b H 0.407(3) 0.5692(3) 0.1400(4) 0.0301(12) Uiso 1.000000 GR
H14c H 0.4758(15) 0.5151(11) 0.2178(12) 0.0301(12) Uiso 1.000000 GR
O9 O 0.3525(3) 1.1116(2) 0.47281(19) 0.0287(7) Uani 1.000000 .
O10 O 0.2584(3) 1.0191(2) 0.5596(2) 0.0353(8) Uani 1.000000 .
C12 C 0.3209(4) 1.0361(3) 0.4941(3) 0.0222(8) Uani 1.000000 .
C13 C 0.2191(6) 1.0990(4) 0.6070(3) 0.0459(14) Uani 1.000000 .
C9 C -0.0533(4) 0.6476(3) 0.2680(3) 0.0222(9) Uani 1.000000 .
H9 H -0.1385(4) 0.6458(3) 0.2660(3) 0.0267(10) Uiso 1.000000 R
P1 P 0.72898(9) 0.90462(7) 0.11539(6) 0.01410(19) Uani 1.000000 .
F0aa F 0.6331(2) 0.90171(16) 0.18482(15) 0.0228(5) Uani 1.000000 .
F8 F 0.6171(2) 0.9178(2) 0.04107(16) 0.0323(6) Uani 1.000000 .
F1aa F 0.7384(2) 1.01547(15) 0.12546(16) 0.0219(5) Uani 1.000000 .
F3 F 0.8409(2) 0.89216(19) 0.18919(16) 0.0290(6) Uani 1.000000 .
F4 F 0.7189(3) 0.79355(17) 0.10447(18) 0.0332(6) Uani 1.000000 .
F1 F 0.8245(2) 0.90764(17) 0.04552(15) 0.0246(5) Uani 1.000000 .
H25 H 0.2663(4) 0.8552(3) 0.5217(3) 0.0254(10) Uiso 1.000000 R
C1 C 0.0925(6) 1.1283(4) 0.5722(4) 0.0451(14) Uani 1.000000 .
H13a H 0.2206(6) 1.0827(4) 0.6669(3) 0.0551(17) Uiso 1.000000 R
H13b H 0.2757(6) 1.1504(4) 0.6029(3) 0.0551(17) Uiso 1.000000 R
H1a H 0.0924(10) 1.149(3) 0.5142(10) 0.068(2) Uiso 1.000000 GR
H1b H 0.0373(10) 1.0766(9) 0.574(3) 0.068(2) Uiso 1.000000 GR
H1c H 0.0663(17) 1.178(2) 0.6062(18) 0.068(2) Uiso 1.000000 GR


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 N0aa 2.159(3) . ?
Pt1 C0aa 2.049(4) . ?
Pt1 N13 2.194(3) . ?
Pt1 N1aa 2.157(3) . ?
Pt1 C2aa 2.039(4) . ?
Pt1 C14 2.047(4) . ?
N0aa C1aa 1.365(5) . ?
N0aa C20 1.332(5) . ?
N13 C24 1.343(5) . ?
N13 C30 1.345(5) . ?
N1aa C11 1.355(4) . ?
N1aa C15 1.336(5) . ?
C10 C11 1.390(5) . ?
C10 C17 1.387(6) . ?
C11 C1aa 1.482(5) . ?
C22 C24 1.387(6) . ?
C22 C3aa 1.389(6) . ?
C1aa C27 1.383(5) . ?
C15 C19 1.378(6) . ?
C17 C19 1.388(6) . ?
C20 C33 1.375(5) . ?
C25 C30 1.382(6) . ?
C25 C3aa 1.391(6) . ?
C27 C9 1.393(6) . ?
C33 C9 1.392(6) . ?
C3aa C12 1.494(5) . ?
O9 C12 1.198(5) . ?
O10 C12 1.326(5) . ?
O10 C13 1.462(6) . ?
C13 C1 1.489(9) . ?
P1 F0aa 1.603(2) . ?
P1 F8 1.602(3) . ?
P1 F1aa 1.602(2) . ?
P1 F3 1.596(3) . ?
P1 F4 1.607(3) . ?
P1 F1 1.606(2) . ?

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
C0aa Pt1 N0aa 176.07(14) . . ?
N13 Pt1 N0aa 87.40(12) . . ?
N13 Pt1 C0aa 92.24(15) . . ?
N1aa Pt1 N0aa 76.50(12) . . ?
N1aa Pt1 C0aa 99.58(15) . . ?
N1aa Pt1 N13 87.73(11) . . ?
C2aa Pt1 N0aa 98.97(14) . . ?
C2aa Pt1 C0aa 84.95(17) . . ?
C2aa Pt1 N13 92.06(14) . . ?
C2aa Pt1 N1aa 175.47(13) . . ?
C14 Pt1 N0aa 92.61(14) . . ?
C14 Pt1 C0aa 87.79(18) . . ?
C14 Pt1 N13 179.34(14) . . ?
C14 Pt1 N1aa 92.92(14) . . ?
C14 Pt1 C2aa 87.28(16) . . ?
C1aa N0aa Pt1 115.8(3) . . ?
C20 N0aa Pt1 125.7(3) . . ?
C20 N0aa C1aa 118.6(4) . . ?
C24 N13 Pt1 122.0(3) . . ?
C30 N13 Pt1 119.4(3) . . ?
C30 N13 C24 118.2(3) . . ?
C11 N1aa Pt1 115.4(2) . . ?
C15 N1aa Pt1 125.4(3) . . ?
C15 N1aa C11 119.1(3) . . ?
C17 C10 C11 119.4(4) . . ?
C10 C11 N1aa 121.0(3) . . ?
C1aa C11 N1aa 116.4(3) . . ?
C1aa C11 C10 122.6(3) . . ?
C3aa C22 C24 119.1(4) . . ?
C11 C1aa N0aa 115.4(3) . . ?
C27 C1aa N0aa 121.6(4) . . ?
C27 C1aa C11 123.1(3) . . ?
C19 C15 N1aa 122.8(4) . . ?
C19 C17 C10 119.0(4) . . ?
C17 C19 C15 118.7(4) . . ?
C33 C20 N0aa 123.6(4) . . ?
C22 C24 N13 122.4(4) . . ?
C3aa C25 C30 118.7(4) . . ?
C9 C27 C1aa 118.7(4) . . ?
C25 C30 N13 122.9(4) . . ?
C9 C33 C20 117.9(4) . . ?
C25 C3aa C22 118.6(4) . . ?
C12 C3aa C22 118.6(4) . . ?
C12 C3aa C25 122.7(4) . . ?
C13 O10 C12 117.5(4) . . ?
O9 C12 C3aa 123.6(4) . . ?
O10 C12 C3aa 111.1(4) . . ?
O10 C12 O9 125.3(4) . . ?
C1 C13 O10 110.6(4) . . ?
C33 C9 C27 119.7(4) . . ?
F8 P1 F0aa 89.74(13) . . ?
F1aa P1 F0aa 89.89(13) . . ?
F1aa P1 F8 89.40(15) . . ?
F3 P1 F0aa 90.49(14) . . ?
F3 P1 F8 179.57(16) . . ?
F3 P1 F1aa 90.24(14) . . ?
F4 P1 F0aa 90.29(13) . . ?
F4 P1 F8 90.16(16) . . ?
F4 P1 F1aa 179.51(15) . . ?
F4 P1 F3 90.21(16) . . ?
F1 P1 F0aa 179.76(14) . . ?
F1 P1 F8 90.02(14) . . ?
F1 P1 F1aa 90.07(13) . . ?
F1 P1 F3 89.75(14) . . ?
F1 P1 F4 89.73(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        4
_chemical_name_common            4
_exptl_crystal_colour            white
####################################################################### 
# 
# 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_mc42mo
_database_code_depnum_ccdc_archive 'CCDC 1045318'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_systematic        PtMe3I-4,4'-bis-OMe-bpy
_chemical_formula_moiety         '0.8(C15 H21 I N2 O2 Pt)'
_chemical_formula_sum            'C12 H16.8 I0.8 N1.6 O1.6 Pt0.8'
_chemical_formula_weight         466.66
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.1595(10)
_cell_length_b                   11.6084(10)
_cell_length_c                   13.5382(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.102(10)
_cell_angle_gamma                90
_cell_volume                     1708.2(3)
_cell_formula_units_Z            5
_cell_measurement_temperature    100
_exptl_absorpt_coefficient_mu    10.025
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.2681
_exptl_crystal_description       block
_exptl_crystal_F_000             1080.6853
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8596
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.51
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8596
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -9
_reflns_number_gt                3599
_reflns_number_total             4058
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.1134
_refine_diff_density_min         -2.4381
_refine_diff_density_rms         0.3053
_refine_ls_d_res_high            0.7237
_refine_ls_d_res_low             5.8042
_refine_ls_goodness_of_fit_ref   0.7745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      0.7745
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.046653(19) 0.369147(18) 0.286525(17) 0.01495(10) Uani 1.000000 .
I1 I -0.14930(4) 0.25425(3) 0.16146(3) 0.01965(13) Uani 1.000000 .
N2 N 0.1483(5) 0.3679(4) 0.1693(4) 0.0163(11) Uani 1.000000 .
N4 N 0.0038(4) 0.5341(4) 0.2120(4) 0.0139(9) Uani 1.000000 .
C0aa C 0.1453(4) 0.4647(5) 0.1158(4) 0.0115(10) Uani 1.000000 .
C9 C 0.0654(5) 0.5581(5) 0.1394(4) 0.0126(11) Uani 1.000000 .
C10 C -0.0518(8) 0.3839(6) 0.3978(6) 0.0292(17) Uani 1.000000 .
C13 C -0.0682(6) 0.6164(5) 0.2375(5) 0.0203(13) Uani 1.000000 .
C14 C 0.1063(6) 0.2150(5) 0.3545(5) 0.0225(13) Uani 1.000000 .
C17 C 0.2932(6) 0.2866(6) 0.0828(5) 0.0253(14) Uani 1.000000 .
C2aa C 0.2220(6) 0.2812(5) 0.1531(5) 0.0211(13) Uani 1.000000 .
O3 O 0.3633(4) 0.3904(4) -0.0396(4) 0.0261(11) Uani 1.000000 .
C4 C 0.0559(5) 0.6638(5) 0.0917(5) 0.0179(12) Uani 1.000000 .
C1aa C 0.2152(5) 0.4786(5) 0.0425(4) 0.0150(11) Uani 1.000000 .
C6 C -0.0171(6) 0.7497(5) 0.1202(5) 0.0170(12) Uani 1.000000 .
C7 C -0.0813(6) 0.7242(6) 0.1953(5) 0.0211(13) Uani 1.000000 .
C8 C 0.2913(6) 0.3889(5) 0.0271(5) 0.0173(12) Uani 1.000000 .
O2 O -0.0187(5) 0.8507(4) 0.0732(4) 0.0238(10) Uani 1.000000 .
C3 C 0.3619(6) 0.4921(5) -0.1003(5) 0.0245(14) Uani 1.000000 .
C5 C -0.0801(7) 0.9448(6) 0.1084(6) 0.0311(16) Uani 1.000000 .
C18 C 0.1936(7) 0.4486(6) 0.3832(5) 0.0288(15) Uani 1.000000 .
H2aa H 0.2247(6) 0.2129(5) 0.1923(5) 0.0254(15) Uiso 1.000000 R
H17 H 0.3424(6) 0.2230(6) 0.0721(5) 0.0303(17) Uiso 1.000000 R
H1aa H 0.2106(5) 0.5477(5) 0.0043(4) 0.0180(13) Uiso 1.000000 R
H13 H -0.1125(6) 0.5989(5) 0.2878(5) 0.0243(16) Uiso 1.000000 R
H7 H -0.1325(6) 0.7801(6) 0.2163(5) 0.0253(16) Uiso 1.000000 R
H4 H 0.0988(5) 0.6781(5) 0.0399(5) 0.0214(14) Uiso 1.000000 R
H5a H -0.067(4) 1.0151(11) 0.072(3) 0.047(2) Uiso 1.000000 GR
H5b H -0.1685(9) 0.928(2) 0.096(4) 0.047(2) Uiso 1.000000 GR
H5c H -0.047(3) 0.955(3) 0.1813(10) 0.047(2) Uiso 1.000000 GR
H3a H 0.2792(12) 0.503(2) -0.143(2) 0.037(2) Uiso 1.000000 GR
H3b H 0.385(4) 0.5590(8) -0.0559(5) 0.037(2) Uiso 1.000000 GR
H3c H 0.421(3) 0.4832(17) -0.144(2) 0.037(2) Uiso 1.000000 GR
H10a H 0.0044(10) 0.378(4) 0.4647(6) 0.044(2) Uiso 1.000000 GR
H10b H -0.094(4) 0.4587(18) 0.392(2) 0.044(2) Uiso 1.000000 GR
H10c H -0.113(3) 0.322(3) 0.390(2) 0.044(2) Uiso 1.000000 GR
H14a H 0.117(4) 0.1595(13) 0.3027(6) 0.034(2) Uiso 1.000000 GR
H14b H 0.185(2) 0.2265(9) 0.403(2) 0.034(2) Uiso 1.000000 GR
H14c H 0.045(2) 0.186(2) 0.390(3) 0.034(2) Uiso 1.000000 GR
H18a H 0.245(2) 0.3901(7) 0.424(3) 0.043(2) Uiso 1.000000 GR
H18b H 0.242(3) 0.491(3) 0.3433(5) 0.043(2) Uiso 1.000000 GR
H18c H 0.1628(7) 0.502(3) 0.428(3) 0.043(2) Uiso 1.000000 GR


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 I1 2.7837(5) . ?
Pt1 N2 2.151(5) . ?
Pt1 N4 2.166(5) . ?
Pt1 C10 2.063(7) . ?
Pt1 C14 2.052(6) . ?
Pt1 C18 2.068(7) . ?
N2 C0aa 1.333(7) . ?
N2 C2aa 1.349(7) . ?
N4 C9 1.351(6) . ?
N4 C13 1.343(8) . ?
C0aa C9 1.484(7) . ?
C0aa C1aa 1.403(7) . ?
C9 C4 1.380(8) . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C13 C7 1.369(9) . ?
C13 H13 0.9500 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C17 C2aa 1.372(8) . ?
C17 C8 1.404(9) . ?
C17 H17 0.9500 . ?
C2aa H2aa 0.9500 . ?
O3 C8 1.339(7) . ?
O3 C3 1.436(8) . ?
C4 C6 1.396(8) . ?
C4 H4 0.9500 . ?
C1aa C8 1.388(8) . ?
C1aa H1aa 0.9500 . ?
C6 C7 1.402(8) . ?
C6 O2 1.333(7) . ?
C7 H7 0.9500 . ?
O2 C5 1.428(7) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 I1 91.20(14) . . ?
N4 Pt1 I1 94.60(13) . . ?
N4 Pt1 N2 76.12(17) . . ?
C10 Pt1 I1 90.5(2) . . ?
C10 Pt1 N2 175.6(2) . . ?
C10 Pt1 N4 99.7(2) . . ?
C14 Pt1 I1 89.14(19) . . ?
C14 Pt1 N2 98.8(2) . . ?
C14 Pt1 N4 173.7(2) . . ?
C14 Pt1 C10 85.2(3) . . ?
C18 Pt1 I1 177.7(2) . . ?
C18 Pt1 N2 89.7(2) . . ?
C18 Pt1 N4 87.7(2) . . ?
C18 Pt1 C10 88.7(3) . . ?
C18 Pt1 C14 88.6(3) . . ?
C0aa N2 Pt1 116.3(4) . . ?
C2aa N2 Pt1 124.6(4) . . ?
C2aa N2 C0aa 118.8(5) . . ?
C9 N4 Pt1 115.2(4) . . ?
C13 N4 Pt1 126.3(4) . . ?
C13 N4 C9 118.2(5) . . ?
C9 C0aa N2 116.2(5) . . ?
C1aa C0aa N2 122.1(5) . . ?
C1aa C0aa C9 121.7(5) . . ?
C0aa C9 N4 115.9(5) . . ?
C4 C9 N4 121.7(5) . . ?
C4 C9 C0aa 122.4(5) . . ?
H10a C10 Pt1 109.5 . . ?
H10b C10 Pt1 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 Pt1 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C7 C13 N4 123.8(6) . . ?
H13 C13 N4 118.1(3) . . ?
H13 C13 C7 118.1(4) . . ?
H14a C14 Pt1 109.5 . . ?
H14b C14 Pt1 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 Pt1 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C8 C17 C2aa 118.0(5) . . ?
H17 C17 C2aa 121.0(4) . . ?
H17 C17 C8 121.0(3) . . ?
C17 C2aa N2 123.3(6) . . ?
H2aa C2aa N2 118.4(3) . . ?
H2aa C2aa C17 118.4(4) . . ?
C3 O3 C8 117.8(5) . . ?
C6 C4 C9 119.6(5) . . ?
H4 C4 C9 120.2(3) . . ?
H4 C4 C6 120.2(3) . . ?
C8 C1aa C0aa 118.5(5) . . ?
H1aa C1aa C0aa 120.8(3) . . ?
H1aa C1aa C8 120.8(4) . . ?
C7 C6 C4 118.4(5) . . ?
O2 C6 C4 116.2(5) . . ?
O2 C6 C7 125.4(5) . . ?
C6 C7 C13 118.2(6) . . ?
H7 C7 C13 120.9(4) . . ?
H7 C7 C6 120.9(4) . . ?
O3 C8 C17 115.7(5) . . ?
C1aa C8 C17 119.3(5) . . ?
C1aa C8 O3 124.9(6) . . ?
C5 O2 C6 118.0(5) . . ?
H3a C3 O3 109.5 . . ?
H3b C3 O3 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 O3 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H5a C5 O2 109.5 . . ?
H5b C5 O2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 O2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H18a C18 Pt1 109.5 . . ?
H18b C18 Pt1 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 Pt1 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_common            7
####################################################################### 
# 
# 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_2014ncs0619
_database_code_depnum_ccdc_archive 'CCDC 1045319'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_systematic        9
_chemical_formula_moiety         'C21 H24 N2 O2 Pt S'
_chemical_formula_sum            'C21 H24 N2 O2 Pt S'
_chemical_formula_weight         563.58
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63811 8.57929 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12444 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.3479(5)
_cell_length_b                   9.0481(3)
_cell_length_c                   16.1964(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.574(8)
_cell_angle_gamma                90
_cell_volume                     1981.12(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_exptl_absorpt_coefficient_mu    7.205
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8894
_exptl_crystal_description       needle
_exptl_crystal_F_000             1090.6423
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15341
_diffrn_reflns_theta_full        27.4854
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4162
_reflns_number_total             4503
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.7578
_refine_diff_density_min         -0.9712
_refine_diff_density_rms         0.1270
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             6.7594
_refine_ls_goodness_of_fit_ref   0.6485
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0184
_refine_ls_restrained_S_all      0.6485
_refine_ls_shift/su_max          0.0142
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0736
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.803615(7) 0.097457(11) 0.680240(6) 0.01015(7) Uani 1.000000 .
S1 S 0.81967(5) 0.36167(9) 0.71835(4) 0.01298(14) Uani 1.000000 .
N4 N 0.70289(16) 0.1343(3) 0.55109(15) 0.0108(4) Uani 1.000000 .
N5 N 0.90034(18) 0.1299(3) 0.60640(16) 0.0118(5) Uani 1.000000 .
C13 C 0.6971(2) 0.0669(4) 0.7376(2) 0.0161(6) Uani 1.000000 .
C16 C 0.9122(2) 0.0531(4) 0.79663(18) 0.0171(6) Uani 1.000000 .
C6 C 0.9995(2) 0.1373(3) 0.6390(2) 0.0149(5) Uani 1.000000 .
C7 C 1.0570(2) 0.1685(3) 0.58812(19) 0.0180(6) Uani 1.000000 .
C10 C 0.85450(19) 0.1543(3) 0.51970(17) 0.0122(5) Uani 1.000000 .
C14 C 0.9081(2) 0.1844(3) 0.46485(19) 0.0159(6) Uani 1.000000 .
C1 C 1.0105(2) 0.1930(4) 0.4990(2) 0.0187(6) Uani 1.000000 .
C2 C 0.5435(2) 0.1575(4) 0.44187(19) 0.0170(6) Uani 1.000000 .
C9 C 0.60396(19) 0.1391(3) 0.52773(18) 0.0130(5) Uani 1.000000 .
C12 C 0.5861(2) 0.1719(3) 0.37750(19) 0.0188(6) Uani 1.000000 .
C3 C 0.74618(19) 0.1500(3) 0.48916(16) 0.0113(5) Uani 1.000000 .
C4 C 0.6886(2) 0.1675(3) 0.40067(18) 0.0162(6) Uani 1.000000 .
C5 C 0.7635(2) 0.4561(3) 0.61798(17) 0.0122(5) Uani 1.000000 .
C8 C 0.82078(19) 0.5031(3) 0.56766(17) 0.0123(5) Uani 1.000000 .
C11 C 0.66226(19) 0.4864(3) 0.58793(17) 0.0129(5) Uani 1.000000 .
C15 C 0.6190(2) 0.5635(3) 0.51014(19) 0.0126(5) Uani 1.000000 .
C17 C 0.6769(2) 0.6121(3) 0.4614(2) 0.0119(6) Uani 1.000000 .
C18 C 0.7783(2) 0.5796(3) 0.4898(2) 0.0141(6) Uani 1.000000 .
O1 O 0.69074(14) 0.7707(2) 0.35145(12) 0.0161(4) Uani 1.000000 .
C19 C 0.6269(2) 0.6968(3) 0.37992(19) 0.0148(6) Uani 1.000000 .
C1a C 0.7997(2) -0.1281(4) 0.6579(2) 0.0171(6) Uani 1.000000 .
O2 O 0.53863(16) 0.6994(3) 0.34313(14) 0.0237(5) Uani 1.000000 .
C1b C 0.6488(2) 0.8522(4) 0.27041(18) 0.0178(6) Uani 1.000000 .
H11 H 0.62331(19) 0.4547(3) 0.62025(17) 0.0155(6) Uiso 1.000000 R
H15 H 0.5514(2) 0.5826(3) 0.49059(19) 0.0151(6) Uiso 1.000000 R
H18 H 0.8168(2) 0.6092(3) 0.4567(2) 0.0169(7) Uiso 1.000000 R
H8 H 0.88819(19) 0.4826(3) 0.58676(17) 0.0148(6) Uiso 1.000000 R
H9 H 0.57503(19) 0.1297(3) 0.57097(18) 0.0157(6) Uiso 1.000000 R
H2 H 0.4752(2) 0.1601(4) 0.42762(19) 0.0204(7) Uiso 1.000000 R
H12 H 0.5467(2) 0.1844(3) 0.31925(19) 0.0226(7) Uiso 1.000000 R
H4 H 0.7186(2) 0.1761(3) 0.35808(18) 0.0195(7) Uiso 1.000000 R
H6 H 1.0307(2) 0.1206(3) 0.6986(2) 0.0178(6) Uiso 1.000000 R
H14 H 0.8756(2) 0.1988(3) 0.40525(19) 0.0191(7) Uiso 1.000000 R
H1 H 1.0473(2) 0.2147(4) 0.4629(2) 0.0224(7) Uiso 1.000000 R
H7 H 1.1256(2) 0.1731(3) 0.61283(19) 0.0215(7) Uiso 1.000000 R
H1ba H 0.6321(15) 0.7848(5) 0.2218(2) 0.0266(9) Uiso 1.000000 GR
H1bb H 0.5902(9) 0.903(2) 0.2710(6) 0.0266(9) Uiso 1.000000 GR
H1bc H 0.6962(6) 0.9228(17) 0.2647(7) 0.0266(9) Uiso 1.000000 GR
H13a H 0.6562(10) -0.0157(15) 0.7106(9) 0.0241(9) Uiso 1.000000 GR
H13b H 0.7283(2) 0.048(2) 0.7990(3) 0.0241(9) Uiso 1.000000 GR
H13c H 0.6571(10) 0.1542(9) 0.7299(12) 0.0241(9) Uiso 1.000000 GR
H16a H 0.9497(10) 0.1413(7) 0.8182(7) 0.0257(8) Uiso 1.000000 GR
H16b H 0.8827(2) 0.019(2) 0.8384(4) 0.0257(8) Uiso 1.000000 GR
H16c H 0.9552(9) -0.0221(17) 0.7880(3) 0.0257(8) Uiso 1.000000 GR
H1aa H 0.8566(9) -0.1566(5) 0.6432(14) 0.0256(9) Uiso 1.000000 GR
H1ab H 0.7999(16) -0.1795(4) 0.7098(5) 0.0256(9) Uiso 1.000000 GR
H1ac H 0.7407(8) -0.1526(5) 0.6104(10) 0.0256(9) Uiso 1.000000 GR


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 S1 2.4604(8) . ?
Pt1 N4 2.133(2) . ?
Pt1 N5 2.134(2) . ?
Pt1 C13 2.055(3) . ?
Pt1 C16 2.043(3) . ?
Pt1 C1a 2.070(3) . ?
S1 C5 1.773(3) . ?
N4 C9 1.342(3) . ?
N4 C3 1.353(4) . ?
N5 C6 1.343(4) . ?
N5 C10 1.354(3) . ?
C6 C7 1.377(4) . ?
C7 C1 1.390(4) . ?
C10 C14 1.382(4) . ?
C10 C3 1.465(4) . ?
C14 C1 1.388(4) . ?
C2 C9 1.380(4) . ?
C2 C12 1.380(4) . ?
C12 C4 1.391(4) . ?
C3 C4 1.403(3) . ?
C5 C8 1.403(4) . ?
C5 C11 1.396(4) . ?
C8 C18 1.388(4) . ?
C11 C15 1.391(4) . ?
C15 C17 1.394(4) . ?
C17 C18 1.402(4) . ?
C17 C19 1.487(4) . ?
O1 C19 1.334(3) . ?
O1 C1b 1.449(3) . ?
C19 O2 1.206(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
N4 Pt1 S1 94.00(7) . . ?
N5 Pt1 S1 89.02(7) . . ?
N5 Pt1 N4 77.47(9) . . ?
C13 Pt1 S1 92.23(9) . . ?
C13 Pt1 N4 95.87(11) . . ?
C13 Pt1 N5 173.29(10) . . ?
C16 Pt1 S1 88.91(10) . . ?
C16 Pt1 N4 172.86(10) . . ?
C16 Pt1 N5 96.09(11) . . ?
C16 Pt1 C13 90.52(12) . . ?
C1a Pt1 S1 175.20(10) . . ?
C1a Pt1 N4 90.74(12) . . ?
C1a Pt1 N5 91.30(11) . . ?
C1a Pt1 C13 88.01(13) . . ?
C1a Pt1 C16 86.30(13) . . ?
C5 S1 Pt1 105.22(9) . . ?
C9 N4 Pt1 125.93(19) . . ?
C3 N4 Pt1 114.52(17) . . ?
C3 N4 C9 119.5(2) . . ?
C6 N5 Pt1 126.0(2) . . ?
C10 N5 Pt1 114.98(18) . . ?
C10 N5 C6 118.8(2) . . ?
C7 C6 N5 122.9(3) . . ?
C1 C7 C6 118.6(3) . . ?
C14 C10 N5 121.1(2) . . ?
C3 C10 N5 115.9(2) . . ?
C3 C10 C14 122.9(2) . . ?
C1 C14 C10 119.8(3) . . ?
C14 C1 C7 118.8(3) . . ?
C12 C2 C9 119.0(3) . . ?
C2 C9 N4 122.4(3) . . ?
C4 C12 C2 119.3(3) . . ?
C10 C3 N4 116.8(2) . . ?
C4 C3 N4 120.7(2) . . ?
C4 C3 C10 122.5(2) . . ?
C3 C4 C12 119.1(3) . . ?
C8 C5 S1 120.3(2) . . ?
C11 C5 S1 121.0(2) . . ?
C11 C5 C8 118.8(2) . . ?
C18 C8 C5 121.0(3) . . ?
C15 C11 C5 120.7(2) . . ?
C17 C15 C11 120.1(3) . . ?
C18 C17 C15 119.8(3) . . ?
C19 C17 C15 117.6(3) . . ?
C19 C17 C18 122.5(3) . . ?
C17 C18 C8 119.6(3) . . ?
C1b O1 C19 116.3(2) . . ?
O1 C19 C17 112.5(2) . . ?
O2 C19 C17 124.2(3) . . ?
O2 C19 O1 123.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_common            9
####################################################################### 
# 
# 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_2014ncs0620
_database_code_depnum_ccdc_archive 'CCDC 1045320'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_formula_moiety         'C25 H27 N2 O6 Pt S'
_chemical_formula_sum            'C25 H27 N2 O6 Pt S'
_chemical_formula_weight         678.65
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63811 8.57929 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12444 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.2201(5)
_cell_length_b                   13.2276(9)
_cell_length_c                   14.0336(10)
_cell_angle_alpha                70.675(5)
_cell_angle_beta                 80.551(6)
_cell_angle_gamma                84.130(6)
_cell_volume                     1245.94(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_exptl_absorpt_coefficient_mu    5.756
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.8088
_exptl_crystal_description       plate
_exptl_crystal_F_000             663.3816
_diffrn_reflns_av_R_equivalents  0.2641
_diffrn_reflns_av_unetI/netI     0.1575
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21239
_diffrn_reflns_theta_full        27.5121
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9918
_diffrn_measured_fraction_theta_max 0.9918
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4720
_reflns_number_total             5677
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         7.6832
_refine_diff_density_min         -4.6593
_refine_diff_density_rms         0.4442
_refine_ls_d_res_high            0.7693
_refine_ls_d_res_low             7.8650
_refine_ls_goodness_of_fit_ref   1.1208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.1208
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2041
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.34018(4) 0.38390(3) 0.75044(2) 0.02432(17) Uani 1.000000 .
S2 S 0.6547(4) 0.3435(2) 0.66570(19) 0.0290(5) Uani 1.000000 .
N6 N 0.2768(11) 0.2185(8) 0.8220(6) 0.0236(17) Uani 1.000000 .
N9 N 0.2192(11) 0.3460(8) 0.6352(6) 0.0256(19) Uani 1.000000 .
C8 C 0.1583(13) 0.0665(8) 0.7993(7) 0.0243(19) Uani 1.000000 .
C9 C 0.1707(12) 0.2460(8) 0.6608(6) 0.0213(18) Uani 1.000000 .
C10 C 0.1649(13) -0.1171(8) 0.9368(7) 0.0250(19) Uani 1.000000 .
C11 C 0.2048(14) 0.4140(8) 0.5413(7) 0.027(2) Uani 1.000000 .
C15 C 0.1973(12) 0.1725(8) 0.7651(7) 0.0228(18) Uani 1.000000 .
C19 C 0.0998(12) 0.2073(8) 0.5936(7) 0.0220(19) Uani 1.000000 .
C20 C 0.1969(14) 0.0003(9) 0.8964(7) 0.028(2) Uani 1.000000 .
C1 C 0.1419(13) 0.3818(9) 0.4683(7) 0.027(2) Uani 1.000000 .
C2 C 0.0873(13) 0.2772(8) 0.4950(7) 0.0251(19) Uani 1.000000 .
C3 C 0.5863(13) 0.1802(9) 0.5959(7) 0.029(2) Uani 1.000000 .
C14 C 0.2761(12) 0.0480(8) 0.9555(7) 0.0224(18) Uani 1.000000 .
C16 C 0.3133(13) 0.1561(9) 0.9148(7) 0.028(2) Uani 1.000000 .
O2 O 0.0169(11) 0.2961(6) 0.3285(5) 0.0320(16) Uani 1.000000 .
O3 O 0.0928(11) -0.1503(6) 0.8715(5) 0.0291(16) Uani 1.000000 .
O4 O 0.1974(13) -0.1726(7) 1.0203(6) 0.0405(19) Uani 1.000000 .
O5 O -0.0307(9) 0.1392(6) 0.4541(5) 0.0265(14) Uani 1.000000 .
O6 O 0.5701(10) -0.1544(7) 0.6329(5) 0.0332(17) Uani 1.000000 .
O7 O 0.5971(11) -0.1891(6) 0.7987(5) 0.0350(17) Uani 1.000000 .
C4 C 0.5721(13) 0.0734(9) 0.6044(7) 0.026(2) Uani 1.000000 .
C5 C 0.0201(13) 0.2411(8) 0.4161(7) 0.0233(18) Uani 1.000000 .
C6 C 0.5921(13) -0.1228(8) 0.7028(8) 0.027(2) Uani 1.000000 .
C7 C 0.6176(13) -0.0092(8) 0.6928(7) 0.025(2) Uani 1.000000 .
C13 C 0.4504(17) 0.4043(11) 0.8691(8) 0.038(3) Uani 1.000000 .
C12 C 0.6433(13) 0.2081(8) 0.6737(7) 0.0230(18) Uani 1.000000 .
C17 C 0.6797(12) 0.0182(8) 0.7692(7) 0.0241(19) Uani 1.000000 .
C18 C 0.0512(18) -0.2609(10) 0.9063(8) 0.039(3) Uani 1.000000 .
C1a C 0.5705(17) -0.2996(9) 0.8144(8) 0.036(2) Uani 1.000000 .
C1b C 0.3898(16) 0.5414(10) 0.6758(9) 0.036(3) Uani 1.000000 .
C1c C -0.1089(14) 0.1019(9) 0.3843(8) 0.033(2) Uani 1.000000 .
C1d C 0.6936(13) 0.1246(8) 0.7604(7) 0.0246(19) Uani 1.000000 .
C1e C 0.0761(16) 0.4296(10) 0.8103(10) 0.039(3) Uani 1.000000 .
H18a H 0.014(12) -0.279(2) 0.852(2) 0.058(4) Uiso 1.000000 GR
H18b H 0.161(4) -0.3042(10) 0.928(6) 0.058(4) Uiso 1.000000 GR
H18c H -0.049(8) -0.2735(17) 0.962(4) 0.058(4) Uiso 1.000000 GR
H1aa H 0.682(5) -0.331(2) 0.785(6) 0.054(4) Uiso 1.000000 GR
H1ab H 0.547(12) -0.3374(16) 0.8862(8) 0.054(4) Uiso 1.000000 GR
H1ac H 0.465(8) -0.3047(9) 0.783(6) 0.054(4) Uiso 1.000000 GR
H1d H 0.7364(13) 0.1414(8) 0.8121(7) 0.029(2) Uiso 1.000000 R
H17 H 0.7122(12) -0.0356(8) 0.8270(7) 0.029(2) Uiso 1.000000 R
H4 H 0.5327(13) 0.0562(9) 0.5520(7) 0.032(2) Uiso 1.000000 R
H3 H 0.5572(13) 0.2339(9) 0.5372(7) 0.035(3) Uiso 1.000000 R
H1 H 0.1363(13) 0.4291(9) 0.4028(7) 0.032(3) Uiso 1.000000 R
H19 H 0.0621(12) 0.1373(8) 0.6137(7) 0.026(2) Uiso 1.000000 R
H16 H 0.3665(13) 0.1869(9) 0.9539(7) 0.034(3) Uiso 1.000000 R
H8 H 0.1059(13) 0.0379(8) 0.7582(7) 0.029(2) Uiso 1.000000 R
H14 H 0.3027(12) 0.0079(8) 1.0204(7) 0.027(2) Uiso 1.000000 R
H1ca H -0.024(5) 0.115(6) 0.322(2) 0.049(3) Uiso 1.000000 GR
H1cb H -0.127(10) 0.0264(15) 0.414(3) 0.049(3) Uiso 1.000000 GR
H1cc H -0.228(5) 0.140(5) 0.371(5) 0.049(3) Uiso 1.000000 GR
H1ea H 0.080(3) 0.433(7) 0.877(3) 0.059(4) Uiso 1.000000 GR
H1eb H 0.038(6) 0.499(3) 0.767(4) 0.059(4) Uiso 1.000000 GR
H1ec H -0.012(3) 0.378(4) 0.814(6) 0.059(4) Uiso 1.000000 GR
H13a H 0.468(12) 0.4791(13) 0.855(3) 0.057(4) Uiso 1.000000 GR
H13b H 0.366(6) 0.378(7) 0.9312(15) 0.057(4) Uiso 1.000000 GR
H13c H 0.569(6) 0.365(6) 0.876(5) 0.057(4) Uiso 1.000000 GR
H1ba H 0.310(8) 0.5851(11) 0.710(4) 0.055(4) Uiso 1.000000 GR
H1bb H 0.519(3) 0.5531(17) 0.675(5) 0.055(4) Uiso 1.000000 GR
H1bc H 0.363(11) 0.5601(19) 0.607(2) 0.055(4) Uiso 1.000000 GR


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 S2 2.478(3) . ?
Pt1 N6 2.145(9) . ?
Pt1 N9 2.173(8) . ?
Pt1 C13 2.063(10) . ?
Pt1 C1b 2.037(13) . ?
Pt1 C1e 2.069(12) . ?
S2 C12 1.766(10) . ?
N6 C15 1.371(11) . ?
N6 C16 1.343(13) . ?
N9 C9 1.319(13) . ?
N9 C11 1.341(13) . ?
C8 C15 1.366(14) . ?
C8 C20 1.409(13) . ?
C9 C15 1.495(12) . ?
C9 C19 1.395(12) . ?
C10 C20 1.494(15) . ?
C10 O3 1.333(11) . ?
C10 O4 1.205(12) . ?
C11 C1 1.385(13) . ?
C19 C2 1.398(13) . ?
C20 C14 1.411(12) . ?
C1 C2 1.389(15) . ?
C2 C5 1.504(12) . ?
C3 C4 1.391(15) . ?
C3 C12 1.394(12) . ?
C14 C16 1.389(14) . ?
O2 C5 1.207(11) . ?
O3 C18 1.427(13) . ?
O5 C5 1.341(12) . ?
O5 C1c 1.443(10) . ?
O6 C6 1.224(11) . ?
O7 C6 1.346(13) . ?
O7 C1a 1.433(13) . ?
C4 C7 1.416(14) . ?
C6 C7 1.490(14) . ?
C7 C17 1.389(12) . ?
C12 C1d 1.417(14) . ?
C17 C1d 1.385(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Pt1 S2 94.3(2) . . ?
N9 Pt1 S2 88.0(2) . . ?
N9 Pt1 N6 76.7(3) . . ?
C13 Pt1 S2 92.6(4) . . ?
C13 Pt1 N6 97.6(4) . . ?
C13 Pt1 N9 174.2(4) . . ?
C1b Pt1 S2 86.4(4) . . ?
C1b Pt1 N6 176.4(3) . . ?
C1b Pt1 N9 99.8(4) . . ?
C1b Pt1 C13 85.9(5) . . ?
C1e Pt1 S2 175.0(4) . . ?
C1e Pt1 N6 89.9(4) . . ?
C1e Pt1 N9 90.4(4) . . ?
C1e Pt1 C13 89.5(5) . . ?
C1e Pt1 C1b 89.2(5) . . ?
C12 S2 Pt1 102.8(3) . . ?
C15 N6 Pt1 116.0(6) . . ?
C16 N6 Pt1 126.2(6) . . ?
C16 N6 C15 117.7(9) . . ?
C9 N9 Pt1 115.1(7) . . ?
C11 N9 Pt1 124.5(7) . . ?
C11 N9 C9 120.3(8) . . ?
C20 C8 C15 120.5(8) . . ?
C15 C9 N9 117.9(8) . . ?
C19 C9 N9 122.2(9) . . ?
C19 C9 C15 119.8(8) . . ?
O3 C10 C20 112.1(8) . . ?
O4 C10 C20 122.6(9) . . ?
O4 C10 O3 125.3(9) . . ?
C1 C11 N9 121.6(9) . . ?
C8 C15 N6 122.2(8) . . ?
C9 C15 N6 114.3(8) . . ?
C9 C15 C8 123.4(8) . . ?
C2 C19 C9 117.8(9) . . ?
C10 C20 C8 123.3(8) . . ?
C14 C20 C8 117.4(10) . . ?
C14 C20 C10 119.3(9) . . ?
C2 C1 C11 118.6(9) . . ?
C1 C2 C19 119.4(9) . . ?
C5 C2 C19 121.5(9) . . ?
C5 C2 C1 119.0(8) . . ?
C12 C3 C4 121.1(10) . . ?
C16 C14 C20 118.6(9) . . ?
C14 C16 N6 123.6(8) . . ?
C18 O3 C10 115.5(8) . . ?
C1c O5 C5 114.6(7) . . ?
C1a O7 C6 115.4(7) . . ?
C7 C4 C3 120.0(8) . . ?
O2 C5 C2 124.2(9) . . ?
O5 C5 C2 111.8(8) . . ?
O5 C5 O2 123.9(9) . . ?
O7 C6 O6 122.7(10) . . ?
C7 C6 O6 125.1(10) . . ?
C7 C6 O7 112.3(8) . . ?
C6 C7 C4 119.1(8) . . ?
C17 C7 C4 119.0(9) . . ?
C17 C7 C6 121.8(9) . . ?
C3 C12 S2 121.6(8) . . ?
C1d C12 S2 120.1(7) . . ?
C1d C12 C3 118.3(9) . . ?
C1d C17 C7 120.8(9) . . ?
C17 C1d C12 120.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        10
_chemical_name_common            10
