# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_es2
_database_code_depnum_ccdc_archive 'CCDC 1904751'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-08-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H14 N8 O2 Pt'
_chemical_formula_sum            'C11 H14 N8 O2 Pt'
_chemical_formula_weight         485.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N8 O2 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6152(3)
_cell_length_b                   9.1982(3)
_cell_length_c                   17.2275(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.473(3)
_cell_angle_gamma                90
_cell_volume                     1522.21(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2970
_cell_measurement_theta_min      3.8160
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    9.238
_exptl_absorpt_correction_T_max  0.047
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal 			model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 0 10 0.0649
-13 3 -3 0.0800
-1 -7 21 0.1531
1 11 12 0.1636
-9 7 13 0.1262
-12 -5 7 0.1296
6 -7 -18 0.1428
3 -12 1 0.2251
-10 -8 -5 0.1431
-6 0 -21 0.0829
11 0 13 0.0568
-9 8 11 0.1281
6 11 -4 0.1804
-11 1 -12 0.0674
10 8 -6 0.1459
-9 -7 12 0.1417
11 -7 -8 0.1245

_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.137
loop_
_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
12.0326 0.0132 10.0272 0.6713 -0.0077 0.7352
-12.9967 2.9979 -2.9946 -0.7518 -0.3225 -0.5749
-0.9993 -7.0002 20.9907 0.7277 -0.6746 -0.2334
1.0006 10.9988 11.9969 -0.3560 -0.5792 0.7146
-8.9971 6.9976 12.9986 -0.5231 -0.8456 -0.0207
-11.9970 -5.0015 6.9997 -0.0849 -0.5256 -0.8437
6.0325 -7.0273 -18.0488 0.3127 0.9410 -0.1835
3.0384 -12.0392 1.0003 0.8132 0.2459 -0.4399
-10.0067 -8.0376 -5.0155 -0.0510 0.0149 -0.9918
-6.0173 -0.0132 -21.0560 -0.6245 0.5825 -0.5031
11.0301 0.0137 13.0351 0.6846 -0.1457 0.7064
-9.0435 8.0256 11.0303 -0.6178 -0.7924 0.0125
5.9879 11.0413 -4.0080 -0.4432 0.1442 0.8515
-11.0326 0.9902 -12.0322 -0.7226 0.0934 -0.6470
10.0060 8.0330 -6.0136 -0.1476 0.3830 0.8987
-9.0055 -7.0263 12.0298 0.2407 -0.5866 -0.7427
10.9967 -6.9975 -8.0012 0.6949 0.7242 0.1708

_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.757
_diffrn_reflns_theta_min         3.066
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -10.00 91.00 1.00 15.00 -- 12.32 77.00 120.00 101 2 ω 30.00 59.00 1.00 15.00 -- 12.32 77.00-150.00 29 3 ω -21.00 64.00 1.00 15.00 -- 12.32 77.00 0.00 85'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0408330000
_diffrn_orient_matrix_UB_12      -0.0557394000
_diffrn_orient_matrix_UB_13      0.0180243000
_diffrn_orient_matrix_UB_21      0.0294371000
_diffrn_orient_matrix_UB_22      -0.0159952000
_diffrn_orient_matrix_UB_23      -0.0360685000
_diffrn_orient_matrix_UB_31      0.0540307000
_diffrn_orient_matrix_UB_32      0.0508711000
_diffrn_orient_matrix_UB_33      0.0084186000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3266
_reflns_number_total             3790
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         6.245
_refine_diff_density_min         -2.457
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+6.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          ?
_olex2_refinement_description    
;
The OHs were not located but placed a positions to form H bonds 
with a suitable electronegative atoms

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H1-N6
 2.7 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C105(H105), C106(H106), C202(H202), C203(H203),
 C204(H204), C205(H205), C206(H206)
3.b Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.35489(3) 0.20691(3) 0.06889(2) 0.03428(15) Uani 1 1 d . . . . .
O1 O 0.3866(7) 0.4226(7) 0.0768(3) 0.0437(14) Uani 1 1 d . . . . .
H1 H 0.454980 0.439147 0.107461 0.066 Uiso 1 1 calc DGR . . . .
O2 O 0.3163(7) -0.0079(6) 0.0669(3) 0.0406(13) Uani 1 1 d . . . . .
H2 H 0.344653 -0.043692 0.025534 0.061 Uiso 1 1 calc GR . . . .
N1 N 0.1496(8) 0.2516(9) 0.0736(5) 0.0444(17) Uani 1 1 d . . . . .
N2 N 0.0761(8) 0.1659(9) 0.1067(4) 0.0429(16) Uani 1 1 d . . . . .
N3 N 0.0016(10) 0.0934(11) 0.1400(6) 0.068(3) Uani 1 1 d . . . . .
N4 N 0.5624(8) 0.1673(8) 0.0614(4) 0.0385(15) Uani 1 1 d . . . . .
N5 N 0.6433(8) 0.2660(9) 0.0816(5) 0.0423(16) Uani 1 1 d . . . . .
N6 N 0.7228(9) 0.3521(10) 0.1007(5) 0.058(2) Uani 1 1 d D . . . .
N101 N 0.3749(8) 0.1902(7) 0.1849(4) 0.0355(15) Uani 1 1 d . . . . .
C102 C 0.4468(9) 0.0769(9) 0.2195(5) 0.0398(17) Uani 1 1 d . . . . .
H102 H 0.488817 0.006255 0.187828 0.048 Uiso 1 1 calc R . . . .
C103 C 0.4591(10) 0.0635(10) 0.2979(5) 0.0437(19) Uani 1 1 d . . . . .
H103 H 0.509432 -0.016480 0.319818 0.052 Uiso 1 1 calc R . . . .
C104 C 0.4009(10) 0.1625(11) 0.3463(5) 0.046(2) Uani 1 1 d . . . . .
C105 C 0.3265(10) 0.2771(10) 0.3122(6) 0.045(2) Uani 1 1 d . . . . .
H105 H 0.282159 0.346235 0.343757 0.054 Uiso 1 1 calc R . . . .
C106 C 0.3173(9) 0.2904(9) 0.2324(6) 0.0396(19) Uani 1 1 d . . . . .
H106 H 0.269538 0.371483 0.209836 0.048 Uiso 1 1 calc R . . . .
C107 C 0.4132(13) 0.1518(12) 0.4334(5) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.508571 0.175457 0.451355 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.390594 0.052629 0.449394 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.348350 0.220302 0.456111 0.089 Uiso 1 1 calc GR . . . .
N201 N 0.3379(8) 0.2227(7) -0.0483(5) 0.0361(15) Uani 1 1 d . . . . .
C202 C 0.2448(9) 0.1409(9) -0.0913(5) 0.0397(17) Uani 1 1 d . . . . .
H202 H 0.186824 0.074273 -0.065738 0.048 Uiso 1 1 calc R . . . .
C203 C 0.2327(9) 0.1527(10) -0.1712(5) 0.0413(18) Uani 1 1 d . . . . .
H203 H 0.165361 0.096406 -0.199863 0.050 Uiso 1 1 calc R . . . .
C204 C 0.3189(10) 0.2467(11) -0.2095(6) 0.0440(19) Uani 1 1 d . . . . .
H204 H 0.313371 0.253994 -0.264515 0.053 Uiso 1 1 calc R . . . .
C205 C 0.4141(11) 0.3304(11) -0.1655(5) 0.046(2) Uani 1 1 d . . . . .
H205 H 0.473689 0.396681 -0.190197 0.055 Uiso 1 1 calc R . . . .
C206 C 0.4208(11) 0.3161(10) -0.0852(6) 0.0421(19) Uani 1 1 d . . . . .
H206 H 0.485563 0.373555 -0.055473 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.011(7) . ?
Pt1 O2 2.011(6) . ?
Pt1 N1 2.021(8) . ?
Pt1 N4 2.038(7) . ?
Pt1 N101 2.005(8) . ?
Pt1 N201 2.023(8) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
N1 N2 1.217(11) . ?
N2 N3 1.150(11) . ?
N4 N5 1.236(11) . ?
N5 N6 1.139(12) . ?
N101 C102 1.373(11) . ?
N101 C106 1.365(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.357(12) . ?
C103 H103 0.9500 . ?
C103 C104 1.370(13) . ?
C104 C105 1.390(15) . ?
C104 C107 1.503(13) . ?
C105 H105 0.9500 . ?
C105 C106 1.379(14) . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
N201 C202 1.364(11) . ?
N201 C206 1.350(11) . ?
C202 H202 0.9500 . ?
C202 C203 1.380(12) . ?
C203 H203 0.9500 . ?
C203 C204 1.384(13) . ?
C204 H204 0.9500 . ?
C204 C205 1.395(15) . ?
C205 H205 0.9500 . ?
C205 C206 1.387(13) . ?
C206 H206 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 N1 86.7(3) . . ?
O1 Pt1 N4 92.0(3) . . ?
O1 Pt1 N201 90.1(2) . . ?
O2 Pt1 O1 176.5(2) . . ?
O2 Pt1 N1 91.2(3) . . ?
O2 Pt1 N4 90.2(3) . . ?
O2 Pt1 N201 92.6(2) . . ?
N1 Pt1 N4 178.1(3) . . ?
N1 Pt1 N201 89.4(3) . . ?
N101 Pt1 O1 90.0(2) . . ?
N101 Pt1 O2 87.2(2) . . ?
N101 Pt1 N1 91.6(3) . . ?
N101 Pt1 N4 89.9(3) . . ?
N101 Pt1 N201 179.1(3) . . ?
N201 Pt1 N4 89.2(3) . . ?
Pt1 O1 H1 109.5 . . ?
Pt1 O2 H2 109.5 . . ?
N2 N1 Pt1 118.3(6) . . ?
N3 N2 N1 175.0(10) . . ?
N5 N4 Pt1 117.2(6) . . ?
N6 N5 N4 176.7(10) . . ?
C102 N101 Pt1 121.1(5) . . ?
C106 N101 Pt1 121.5(6) . . ?
C106 N101 C102 117.5(8) . . ?
N101 C102 H102 119.2 . . ?
C103 C102 N101 121.5(8) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 H103 119.2 . . ?
C102 C103 C104 121.7(9) . . ?
C104 C103 H103 119.2 . . ?
C103 C104 C105 117.6(8) . . ?
C103 C104 C107 123.2(10) . . ?
C105 C104 C107 119.2(9) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 119.9(8) . . ?
C106 C105 H105 120.0 . . ?
N101 C106 C105 121.8(8) . . ?
N101 C106 H106 119.1 . . ?
C105 C106 H106 119.1 . . ?
C104 C107 H10A 109.5 . . ?
C104 C107 H10B 109.5 . . ?
C104 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C202 N201 Pt1 121.8(6) . . ?
C206 N201 Pt1 119.5(6) . . ?
C206 N201 C202 118.8(8) . . ?
N201 C202 H202 119.2 . . ?
N201 C202 C203 121.6(8) . . ?
C203 C202 H202 119.2 . . ?
C202 C203 H203 120.1 . . ?
C202 C203 C204 119.8(8) . . ?
C204 C203 H203 120.1 . . ?
C203 C204 H204 120.7 . . ?
C203 C204 C205 118.6(9) . . ?
C205 C204 H204 120.7 . . ?
C204 C205 H205 120.3 . . ?
C206 C205 C204 119.4(9) . . ?
C206 C205 H205 120.3 . . ?
N201 C206 C205 121.8(9) . . ?
N201 C206 H206 119.1 . . ?
C205 C206 H206 119.1 . . ?

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
O1 H1 N6 0.84 2.70 3.306(12) 129.8 . yes
O2 H2 N4 0.84 2.11 2.934(9) 167.2 3_655 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 3.158
_oxdiff_exptl_absorpt_empirical_full_min 0.475
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8228 7210 1395 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1772 7131 1395 nmt -0.9903 -0.0110 0.0522 -0.0145 1.0024 -0.0183 -0.1686
-0.0666 -0.9988

_twin_special_details            
;
Component 2 rotated by 174.5869° 
 around [-0.01 1.00 -0.03] (reciprocal) or [-0.01 1.00 -0.01] (direct)
;
####################################################################### 
# 
# 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_es9
_database_code_depnum_ccdc_archive 'CCDC 1904754'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-08-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-30
_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         '2(C4 H7 N5 O Pt0.5), H2 O'
_chemical_formula_sum            'C8 H16 N10 O3 Pt'
_chemical_formula_weight         495.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 O5 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4653(5)
_cell_length_b                   8.7128(6)
_cell_length_c                   10.9563(4)
_cell_angle_alpha                71.076(5)
_cell_angle_beta                 79.831(4)
_cell_angle_gamma                84.892(6)
_cell_volume                     751.97(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2793
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5220
_cell_measurement_theta_min      3.3260
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    9.361
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 4 0 0.0415
-7 4 -10 0.0614
1 11 -1 0.0169
11 -4 -1 0.1399
-1 -12 -1 0.0353
-4 3 -13 0.0978
1 -2 14 0.0886
11 -4 0 0.1370

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
loop_
_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
-11.0012 3.9993 0.0003 -0.0671 -0.9967 0.1438
-7.0009 3.9996 -9.9997 0.0053 -0.5519 0.8273
0.9986 10.9994 -0.9997 0.7949 -0.2554 0.4997
11.0012 -3.9992 -1.0003 0.0617 1.0096 -0.0759
-0.9984 -11.9993 -1.0004 -0.8755 0.3127 -0.4031
-4.0005 2.9998 -12.9998 0.0139 -0.2444 0.9953
1.0002 -2.0001 13.9998 -0.0332 -0.0374 -1.0275
11.0012 -3.9993 -0.0003 0.0671 0.9967 -0.1438

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.703
_diffrn_reflns_theta_min         2.901
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  47.00   1.00   10.00    --   12.37 -19.00-150.00  115
  2  ω     -6.00  86.00   1.00   10.00    --   12.37  38.00  30.00   92
  3  ω     46.00  93.00   1.00   10.00    --   12.37 178.00 -90.00   47
  4  ω   -102.00 -61.00   1.00   10.00    --  -13.30-178.00   0.00   41
  5  ω    -17.00  28.00   1.00   10.00    --  -13.30 -99.00-180.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0315086000
_diffrn_orient_matrix_UB_12      0.0698943000
_diffrn_orient_matrix_UB_13      0.0053615000
_diffrn_orient_matrix_UB_21      0.0791255000
_diffrn_orient_matrix_UB_22      -0.0315700000
_diffrn_orient_matrix_UB_23      -0.0128314000
_diffrn_orient_matrix_UB_31      0.0011597000
_diffrn_orient_matrix_UB_32      0.0391549000
_diffrn_orient_matrix_UB_33      -0.0678847000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2572
_reflns_number_total             3708
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         2.176
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
The hydrogens on the OH ligands were detected in a difference map but these 
and the water OHs were placed at calculated positions for the refinement.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N7-H2A
 2.2 with sigma of 0.02
 O2-H1
 2.2 with sigma of 0.02
 H3B-O1
 2 with sigma of 0.02
3.a Free rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C12(H12), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C16(H16A,H16B,H16C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.000000 0.500000 1.000000 0.01808(12) Uani 1 2 d S T P . .
N1 N 0.2183(5) 0.3954(6) 0.9853(4) 0.0239(11) Uani 1 1 d . . . . .
O1 O 0.0576(5) 0.6569(5) 0.8212(3) 0.0284(9) Uani 1 1 d D . . . .
H1 H 0.073452 0.606646 0.766100 0.043 Uiso 1 1 calc DGR . . . .
C2 C 0.2947(7) 0.3518(9) 0.8843(5) 0.0325(15) Uani 1 1 d . . . . .
H2 H 0.254381 0.371284 0.804778 0.039 Uiso 1 1 calc R . . . .
N3 N 0.4348(6) 0.2776(8) 0.9089(5) 0.0347(13) Uani 1 1 d . . . . .
C4 C 0.4540(7) 0.2768(9) 1.0306(6) 0.0378(17) Uani 1 1 d . . . . .
H4 H 0.544108 0.234003 1.073275 0.045 Uiso 1 1 calc R . . . .
C5 C 0.3216(7) 0.3478(8) 1.0778(6) 0.0263(14) Uani 1 1 d . . . . .
H5 H 0.301168 0.363362 1.161164 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5500(9) 0.2118(12) 0.8190(7) 0.059(2) Uani 1 1 d . . . . .
H6A H 0.496120 0.202250 0.749791 0.088 Uiso 1 1 calc GR . . . .
H6B H 0.590761 0.104492 0.867487 0.088 Uiso 1 1 calc GR . . . .
H6C H 0.639698 0.284997 0.780095 0.088 Uiso 1 1 calc GR . . . .
N7 N -0.0786(6) 0.3396(7) 0.9239(4) 0.0271(11) Uani 1 1 d D . . . .
N8 N -0.1171(7) 0.2082(8) 0.9955(6) 0.0315(14) Uani 1 1 d . . . . .
N9 N -0.1597(9) 0.0776(9) 1.0565(6) 0.0407(17) Uani 1 1 d . . . . .
Pt2 Pt 0.000000 0.500000 0.500000 0.01793(11) Uani 1 2 d S T P . .
N11 N 0.0677(5) 0.7309(6) 0.4248(4) 0.0218(10) Uani 1 1 d . . . . .
C12 C 0.1610(8) 0.8003(9) 0.4741(7) 0.0269(15) Uani 1 1 d . . . . .
H12 H 0.209490 0.747445 0.549507 0.032 Uiso 1 1 calc R . . . .
N13 N 0.1777(7) 0.9564(7) 0.4023(5) 0.0238(12) Uani 1 1 d . . . . .
C14 C 0.0873(6) 0.9909(8) 0.3035(5) 0.0293(14) Uani 1 1 d . . . . .
H14 H 0.076061 1.092193 0.237859 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0182(7) 0.8518(8) 0.3193(5) 0.0287(14) Uani 1 1 d . . . . .
H15 H -0.053527 0.838023 0.266345 0.034 Uiso 1 1 calc R . . . .
C16 C 0.2793(7) 1.0690(9) 0.4255(6) 0.0351(15) Uani 1 1 d . . . . .
H16A H 0.300612 1.027260 0.515677 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.223956 1.175659 0.410929 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.381003 1.079383 0.365188 0.053 Uiso 1 1 calc GR . . . .
N17 N 0.2118(6) 0.4351(7) 0.5739(4) 0.0292(12) Uani 1 1 d . . . . .
N18 N 0.3264(7) 0.4138(8) 0.4979(6) 0.0369(14) Uani 1 1 d . . . . .
N19 N 0.4405(8) 0.3975(12) 0.4313(8) 0.078(3) Uani 1 1 d . . . . .
O3 O 0.3524(6) 0.7874(7) 0.7245(4) 0.0427(12) Uani 1 1 d . . . . .
H3A H 0.392633 0.693070 0.721055 0.064 Uiso 1 1 d G . . . .
H3B H 0.256834 0.775636 0.770571 0.064 Uiso 1 1 d DG . . . .
O2 O -0.1010(5) 0.5472(5) 0.6649(3) 0.0290(10) Uani 1 1 d D . . . .
H2A H -0.123424 0.459573 0.724609 0.044 Uiso 1 1 calc DGR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.991(5) . ?
Pt1 N1 1.991(5) 2_567 ?
Pt1 O1 1.997(4) . ?
Pt1 O1 1.997(4) 2_567 ?
Pt1 N7 2.051(5) 2_567 ?
Pt1 N7 2.051(5) . ?
N1 C2 1.328(7) . ?
N1 C5 1.392(7) . ?
O1 H1 0.8400 . ?
C2 H2 0.9500 . ?
C2 N3 1.327(7) . ?
N3 C4 1.369(7) . ?
N3 C6 1.475(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.336(9) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 N8 1.194(8) . ?
N8 N9 1.169(9) . ?
Pt2 N11 2.004(5) 2_566 ?
Pt2 N11 2.004(5) . ?
Pt2 N17 2.056(5) . ?
Pt2 N17 2.056(5) 2_566 ?
Pt2 O2 2.009(3) 2_566 ?
Pt2 O2 2.009(3) . ?
N11 C12 1.315(8) . ?
N11 C15 1.387(7) . ?
C12 H12 0.9500 . ?
C12 N13 1.337(10) . ?
N13 C14 1.374(7) . ?
N13 C16 1.468(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.340(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N17 N18 1.204(7) . ?
N18 N19 1.132(8) . ?
O3 H3A 0.8707 . ?
O3 H3B 0.8699 . ?
O2 H2A 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 2_567 ?
N1 Pt1 O1 89.86(17) 2_567 2_567 ?
N1 Pt1 O1 89.86(17) . . ?
N1 Pt1 O1 90.14(17) 2_567 . ?
N1 Pt1 O1 90.14(17) . 2_567 ?
N1 Pt1 N7 89.0(2) 2_567 2_567 ?
N1 Pt1 N7 89.0(2) . . ?
N1 Pt1 N7 91.0(2) . 2_567 ?
N1 Pt1 N7 91.0(2) 2_567 . ?
O1 Pt1 O1 180.0 . 2_567 ?
O1 Pt1 N7 89.08(17) . 2_567 ?
O1 Pt1 N7 90.92(17) . . ?
O1 Pt1 N7 90.92(17) 2_567 2_567 ?
O1 Pt1 N7 89.08(17) 2_567 . ?
N7 Pt1 N7 180.0(2) 2_567 . ?
C2 N1 Pt1 126.5(4) . . ?
C2 N1 C5 105.2(5) . . ?
C5 N1 Pt1 128.3(4) . . ?
Pt1 O1 H1 109.5 . . ?
N1 C2 H2 124.5 . . ?
N3 C2 N1 111.1(5) . . ?
N3 C2 H2 124.5 . . ?
C2 N3 C4 107.7(5) . . ?
C2 N3 C6 125.7(5) . . ?
C4 N3 C6 126.6(6) . . ?
N3 C4 H4 126.6 . . ?
C5 C4 N3 106.9(5) . . ?
C5 C4 H4 126.6 . . ?
N1 C5 H5 125.4 . . ?
C4 C5 N1 109.1(5) . . ?
C4 C5 H5 125.4 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8 N7 Pt1 118.8(4) . . ?
N9 N8 N7 174.0(7) . . ?
N11 Pt2 N11 180.0 2_566 . ?
N11 Pt2 N17 89.78(19) 2_566 2_566 ?
N11 Pt2 N17 90.22(19) . 2_566 ?
N11 Pt2 N17 89.78(19) . . ?
N11 Pt2 N17 90.22(19) 2_566 . ?
N11 Pt2 O2 91.32(17) 2_566 . ?
N11 Pt2 O2 88.68(17) . . ?
N11 Pt2 O2 91.32(17) . 2_566 ?
N11 Pt2 O2 88.68(17) 2_566 2_566 ?
N17 Pt2 N17 180.0 2_566 . ?
O2 Pt2 N17 89.55(17) 2_566 2_566 ?
O2 Pt2 N17 89.55(17) . . ?
O2 Pt2 N17 90.45(17) . 2_566 ?
O2 Pt2 N17 90.45(17) 2_566 . ?
O2 Pt2 O2 180.0 . 2_566 ?
C12 N11 Pt2 125.4(4) . . ?
C12 N11 C15 106.2(5) . . ?
C15 N11 Pt2 128.2(4) . . ?
N11 C12 H12 125.0 . . ?
N11 C12 N13 110.0(6) . . ?
N13 C12 H12 125.0 . . ?
C12 N13 C14 108.7(6) . . ?
C12 N13 C16 124.8(6) . . ?
C14 N13 C16 126.5(6) . . ?
N13 C14 H14 127.2 . . ?
C15 C14 N13 105.5(5) . . ?
C15 C14 H14 127.2 . . ?
N11 C15 H15 125.2 . . ?
C14 C15 N11 109.5(5) . . ?
C14 C15 H15 125.2 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N18 N17 Pt2 115.6(4) . . ?
N19 N18 N17 175.1(7) . . ?
H3A O3 H3B 109.4 . . ?
Pt2 O2 H2A 109.5 . . ?

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
O1 H1 O2 0.84 2.18 2.784(5) 128.4 . yes
O3 H3A N19 0.87 2.29 2.967(9) 135.1 2_666 yes
O3 H3B O1 0.87 1.96 2.726(6) 146.6 . yes
O2 H2A N7 0.84 2.18 2.857(6) 137.8 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.974
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# 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_es10
_database_code_depnum_ccdc_archive 'CCDC 1904752'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-08-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 N8 O2 Pt, 2(C H4 O)'
_chemical_formula_sum            'C14 H24 N8 O4 Pt'
_chemical_formula_weight         563.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.09413(13)
_cell_length_b                   11.18048(20)
_cell_length_c                   12.3270(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.6038(17)
_cell_angle_gamma                90
_cell_volume                     977.67(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6042
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.3821
_cell_measurement_theta_min      2.8657
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    7.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10718
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.453
_diffrn_reflns_theta_min         3.298
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega -6.00 106.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - 16.3155 0.0000 -60.0000 112 #__ type_ start__ end____ width___ exp.time_ 2 omega -65.00 57.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - 16.3155 -19.0000 120.0000 122 #__ type_ start__ end____ width___ exp.time_ 3 omega -1.00 86.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - 16.3155 38.0000 120.0000 87 #__ type_ start__ end____ width___ exp.time_ 4 omega -101.00 -61.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 -178.0000 150.0000 40 #__ type_ start__ end____ width___ exp.time_ 5 omega -25.00 0.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 -99.0000 120.0000 25'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0747008000
_diffrn_orient_matrix_UB_12      -0.0125317000
_diffrn_orient_matrix_UB_13      -0.0369644000
_diffrn_orient_matrix_UB_21      -0.0267000000
_diffrn_orient_matrix_UB_22      -0.0498134000
_diffrn_orient_matrix_UB_23      0.0319731000
_diffrn_orient_matrix_UB_31      -0.0608984000
_diffrn_orient_matrix_UB_32      0.0372245000
_diffrn_orient_matrix_UB_33      0.0303627000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2333
_reflns_number_total             3003
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+0.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0455
_refine_special_details          ?
_olex2_refinement_description    
;
The OHs on both the hydroxy ligand and the methanol were located in a difference map 
but placed at calculated positions for the refinement.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.500000 1.000000 0.01367(4) Uani 1 2 d S T P . .
O1 O 0.2424(3) 0.49862(13) 1.06542(17) 0.0217(4) Uani 1 1 d . . . . .
H1 H 0.177624 0.554388 1.038656 0.033 Uiso 1 1 calc GR . . . .
N1 N 0.3915(3) 0.52404(16) 0.84820(17) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.4797(3) 0.5983(2) 0.77934(19) 0.0210(5) Uani 1 1 d . . . . .
H2 H 0.594254 0.635596 0.801230 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4061(4) 0.6207(2) 0.6776(2) 0.0242(5) Uani 1 1 d . . . . .
H3 H 0.469552 0.673059 0.629529 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2388(4) 0.5664(2) 0.6459(2) 0.0235(5) Uani 1 1 d . . . . .
H4 H 0.186408 0.582295 0.576086 0.028 Uiso 1 1 calc R . . . .
C5 C 0.1468(4) 0.48808(19) 0.7163(2) 0.0206(5) Uani 1 1 d . . . . .
C6 C 0.2298(4) 0.4692(2) 0.8172(2) 0.0197(5) Uani 1 1 d . . . . .
H6 H 0.170946 0.415853 0.866298 0.024 Uiso 1 1 calc R . . . .
C7 C -0.0343(4) 0.4272(2) 0.6855(2) 0.0279(6) Uani 1 1 d . . . . .
H7A H -0.007868 0.360639 0.636175 0.042 Uiso 1 1 calc GR . . . .
H7B H -0.118207 0.484569 0.649212 0.042 Uiso 1 1 calc GR . . . .
H7C H -0.095068 0.396556 0.750863 0.042 Uiso 1 1 calc GR . . . .
N8 N 0.4768(3) 0.31833(18) 0.98327(16) 0.0226(5) Uani 1 1 d . . . . .
N9 N 0.5754(3) 0.27369(17) 0.91392(17) 0.0237(4) Uani 1 1 d . . . . .
N10 N 0.6604(3) 0.2232(2) 0.8499(2) 0.0381(6) Uani 1 1 d . . . . .
O11 O -0.0049(2) 0.32463(18) 1.01853(15) 0.0282(4) Uani 1 1 d . . . . .
H11 H 0.070549 0.374106 1.046229 0.042 Uiso 1 1 calc GR . . . .
C12 C -0.0434(5) 0.2334(2) 1.0944(2) 0.0373(7) Uani 1 1 d . . . . .
H12A H -0.092466 0.269057 1.160958 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.072904 0.189474 1.111091 0.056 Uiso 1 1 calc GR . . . .
H12C H -0.137210 0.178307 1.063648 0.056 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 O1 2.0053(19) 3_667 ?
Pt1 O1 2.0054(19) . ?
Pt1 N1 2.034(2) . ?
Pt1 N1 2.034(2) 3_667 ?
Pt1 N8 2.048(2) . ?
Pt1 N8 2.048(2) 3_667 ?
O1 H1 0.8400 . ?
N1 C2 1.346(3) . ?
N1 C6 1.352(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C5 C6 1.386(4) . ?
C5 C7 1.499(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N8 N9 1.217(3) . ?
N9 N10 1.147(3) . ?
O11 H11 0.8400 . ?
O11 C12 1.412(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O1 Pt1 O1 180.0 3_667 . ?
O1 Pt1 N1 88.09(8) . 3_667 ?
O1 Pt1 N1 91.91(8) 3_667 3_667 ?
O1 Pt1 N1 91.91(8) . . ?
O1 Pt1 N1 88.09(8) 3_667 . ?
O1 Pt1 N8 92.27(7) 3_667 . ?
O1 Pt1 N8 92.27(7) . 3_667 ?
O1 Pt1 N8 87.73(7) . . ?
O1 Pt1 N8 87.73(7) 3_667 3_667 ?
N1 Pt1 N1 180.0 . 3_667 ?
N1 Pt1 N8 89.47(8) . 3_667 ?
N1 Pt1 N8 90.53(8) 3_667 3_667 ?
N1 Pt1 N8 90.53(8) . . ?
N1 Pt1 N8 89.47(8) 3_667 . ?
N8 Pt1 N8 180.0 . 3_667 ?
Pt1 O1 H1 109.5 . . ?
C2 N1 Pt1 119.18(17) . . ?
C2 N1 C6 120.0(2) . . ?
C6 N1 Pt1 120.80(16) . . ?
N1 C2 H2 119.6 . . ?
N1 C2 C3 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C7 122.0(2) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C7 120.9(2) . . ?
N1 C6 C5 122.4(2) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N9 N8 Pt1 115.56(16) . . ?
N10 N9 N8 174.5(2) . . ?
C12 O11 H11 109.5 . . ?
O11 C12 H12A 109.5 . . ?
O11 C12 H12B 109.5 . . ?
O11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
O1 H1 O11 0.84 1.95 2.789(3) 174.3 3_567 yes
O11 H11 O1 0.84 1.86 2.679(3) 163.1 . 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_nf2
_database_code_depnum_ccdc_archive 'CCDC 1904755'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-08-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H6 N8 Pt S2'
_chemical_formula_sum            'C6 H6 N8 Pt S2'
_chemical_formula_weight         449.40
_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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   3.79960(10)
_cell_length_b                   8.1562(3)
_cell_length_c                   9.0053(3)
_cell_angle_alpha                88.995(3)
_cell_angle_beta                 86.555(3)
_cell_angle_gamma                76.997(3)
_cell_volume                     271.427(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.298
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
  The temperature of the crystal was controlled using the Oxford 
Cryosystem Cryostream Cobra. 
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of four sets of exposures with 
different φ angles for the crystal; each 3s exposure covered 
0.3° in ω. 
The crystal-to-detector distance was 5.5 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2  times the equivalent isotropic 
displacement parameter of the atom to which they are attached. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.061
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                1314
_reflns_number_total             1314
_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       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.500000 0.500000 0.00769(7) Uani 1 2 d S T P . .
N1 N 0.3455(7) 0.6786(4) 0.3450(3) 0.0095(5) Uani 1 1 d . . . . .
C2 C 0.4692(9) 0.6751(4) 0.2045(4) 0.0100(6) Uani 1 1 d . . . . .
H2 H 0.637525 0.581737 0.161177 0.012 Uiso 1 1 calc R . . . .
S3 S 0.2983(2) 0.85386(11) 0.10869(9) 0.01213(17) Uani 1 1 d . . . . .
C4 C 0.0480(9) 0.9412(4) 0.2637(4) 0.0118(7) Uani 1 1 d . . . . .
H4 H -0.105733 1.050526 0.268645 0.014 Uiso 1 1 calc R . . . .
C5 C 0.1032(9) 0.8294(4) 0.3792(4) 0.0112(6) Uani 1 1 d . . . . .
H5 H -0.014474 0.852976 0.475046 0.013 Uiso 1 1 calc R . . . .
N6 N 0.5427(8) 0.6902(4) 0.6359(3) 0.0123(6) Uani 1 1 d . . . . .
N7 N 0.6912(7) 0.6677(4) 0.7524(3) 0.0107(6) Uani 1 1 d . . . . .
N8 N 0.8265(8) 0.6592(4) 0.8647(3) 0.0168(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.014(3) 2_666 ?
Pt1 N1 2.014(3) . ?
Pt1 N6 2.033(3) 2_666 ?
Pt1 N6 2.033(3) . ?
N1 C2 1.322(4) . ?
N1 C5 1.388(4) . ?
C2 H2 0.9500 . ?
C2 S3 1.699(3) . ?
S3 C4 1.712(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(5) . ?
C5 H5 0.9500 . ?
N6 N7 1.213(4) . ?
N7 N8 1.156(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
N1 Pt1 N1 180.00(16) 2_666 . ?
N1 Pt1 N6 86.62(11) 2_666 2_666 ?
N1 Pt1 N6 93.38(11) 2_666 . ?
N1 Pt1 N6 86.62(11) . . ?
N1 Pt1 N6 93.38(11) . 2_666 ?
N6 Pt1 N6 180.0 . 2_666 ?
C2 N1 Pt1 126.4(2) . . ?
C2 N1 C5 111.4(3) . . ?
C5 N1 Pt1 122.0(2) . . ?
N1 C2 H2 123.2 . . ?
N1 C2 S3 113.5(3) . . ?
S3 C2 H2 123.2 . . ?
C2 S3 C4 91.09(17) . . ?
S3 C4 H4 125.2 . . ?
C5 C4 S3 109.5(3) . . ?
C5 C4 H4 125.2 . . ?
N1 C5 H5 122.8 . . ?
C4 C5 N1 114.4(3) . . ?
C4 C5 H5 122.8 . . ?
N7 N6 Pt1 123.4(2) . . ?
N8 N7 N6 174.8(4) . . ?

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
C2 H2 N8 0.95 2.49 3.400(5) 159.4 2_766 yes
C4 H4 N6 0.95 2.51 3.422(4) 161.9 2_576 yes
C5 H5 N6 0.95 2.71 3.402(5) 130.4 1_455 yes
C5 H5 N6 0.95 2.72 2.990(4) 97.3 . 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_es4
_database_code_depnum_ccdc_archive 'CCDC 1904753'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_es4                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).     
RESPONSE: ...
One of the methanols (O1-C2) bridges between the OHs of the different complexes. 
The other methanol (O3 C4) bridges between this methanol and other symmetry 
related complexes. It was not possible to differentiate the C from the O from 
examination of the thermal ellipsoids or from the hydrogen bonding pattern so 
the oxygen and the carbon of that methanol were modelled as 50% occupancy at 
either position.
No hydrogens were located for these solvents.
;
_vrf_PLAT430_es4                 
;
PROBLEM: Short Inter D...A Contact  O1      2.78 Ang. 
RESPONSE: ...
This is a hydrogen bond but difficult to characterise as the carbon and oxygen 
of the methanol are disordered over the two atomic positions and no hydrogens 
were located for the solvents.
See above for further details.
;
# end Validation Reply Form
_audit_creation_date             2019-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H8 N4 O Pt0.5), 2(C O)'
_chemical_formula_sum            'C14 H16 N8 O4 Pt'
_chemical_formula_weight         555.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4521(2)
_cell_length_b                   9.5887(2)
_cell_length_c                   12.0611(2)
_cell_angle_alpha                97.817(2)
_cell_angle_beta                 105.393(2)
_cell_angle_gamma                114.191(2)
_cell_volume                     923.38(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1150
_cell_measurement_theta_min      3.5870
_shelx_estimated_absorpt_T_max   0.257
_shelx_estimated_absorpt_T_min   0.099
_exptl_absorpt_coefficient_mu    7.637
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal 			model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 13 0 0.1116
-1 7 -15 0.2191
1 2 -17 0.2609
-4 0 17 0.2437
-11 -1 1 0.1148
13 -6 -1 0.0844
0 -1 16 0.2228
0 12 -1 0.1016
4 -13 -3 0.2048
13 -9 -2 0.0689

_exptl_crystal_size_max          0.562
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.244
loop_
_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
-5.0000 13.0000 -0.0000 -0.9608 0.1550 -0.0164
-1.0000 7.0000 -15.0000 -0.3679 0.0678 -0.9067
1.0000 2.0000 -17.0000 0.0205 -0.0067 -1.0228
-4.0000 0.0000 17.0000 -0.1838 -0.1609 0.9796
-11.0000 -1.0000 1.0000 -0.0140 -0.9783 -0.1445
13.0000 -6.0000 -1.0000 0.5265 0.8354 0.1407
0.0000 -1.0000 16.0000 -0.0757 0.1267 0.9849
0.0000 12.0000 -1.0000 -0.8458 0.5285 0.0071
4.0000 -13.0000 -3.0000 0.9814 -0.2730 -0.1876
13.0000 -9.0000 -2.0000 0.7494 0.6899 0.0615

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19134
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.259
_diffrn_reflns_theta_min         3.010
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -40.00 16.00 1.00 10.00 -- 18.58 -38.00-180.00 56 2 ω -13.00 97.00 1.00 10.00 -- 18.58 77.00-150.00 110 3 ω -15.00 87.00 1.00 10.00 -- 18.58 77.00 0.00 102 4 ω -7.00 66.00 1.00 10.00 -- 18.58 38.00 150.00 73 5 ω -57.00 38.00 1.00 10.00 -- 18.58 -38.00 90.00 95 6 ω 37.00 108.00 1.00 10.00 -- 18.58 179.00 -30.00 71 7 ω 34.00 81.00 1.00 10.00 -- 18.58 179.00 120.00 47 8 ω -45.00 23.00 1.00 10.00 -- 18.58 -38.00 -60.00 68 9 ω -81.00 -46.00 1.00 10.00 -- -19.51 131.00 59.00 35 10 ω -90.00 -51.00 1.00 10.00 -- -19.51 146.00 -82.00 39'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0069108000
_diffrn_orient_matrix_UB_12      -0.0712490000
_diffrn_orient_matrix_UB_13      -0.0091832000
_diffrn_orient_matrix_UB_21      0.0858235000
_diffrn_orient_matrix_UB_22      0.0449332000
_diffrn_orient_matrix_UB_23      0.0107267000
_diffrn_orient_matrix_UB_31      0.0182382000
_diffrn_orient_matrix_UB_32      0.0057505000
_diffrn_orient_matrix_UB_33      0.0619167000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4905
_reflns_number_total             6084
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.914
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+2.6874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_olex2_refinement_description    
;
One of the methanols (O1-C2) bridges between the OHs of the different complexes. 
The other methanol (O3 C4) bridges between this methanol and other symmetry related complexes. 
It was not possible to differentiate the C from the O from examination of the thermal ellipsoids 
or from the hydrogen bonding pattern so the oxygen and the carbon of that methanol were modelled 
as 50% occupancy at either position. The hydrogens (O100 and O200) were located on the OH ligands 
on each crystallographically independent Pt complex but refined with restraints. 
No hydrogens were located for the disordered solvents

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{O3, C3}
{C4, O4}
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(C3)
Uanis(C4) = Uanis(O4)
4. Rigid body (RIGU) restrains
 O1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O3(0.5) C4(0.5) C3(0.5) O4(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C105(H105), C202(H202), C206(H206), C102(H102), C106(H106), C203(H203),
 C103(H103), C205(H205)
6.b Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C), C207(H20A,H20B,H20C)
6.c Idealised tetrahedral OH refined as rotating group:
 O200(H200), O100(H100)
;
_atom_sites_solution_hydrogens   geom
_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 0.500000 0.000000 0.000000 0.01286(4) Uani 1 2 d S T P . .
Pt2 Pt 0.500000 0.000000 0.500000 0.01404(4) Uani 1 2 d S T P . .
O200 O 0.4171(3) -0.0944(3) 0.32305(19) 0.0199(4) Uani 1 1 d . . . . .
H200 H 0.477143 -0.031297 0.293146 0.030 Uiso 1 1 calc GR . . . .
N201 N 0.3952(3) 0.1458(3) 0.4739(2) 0.0162(5) Uani 1 1 d . . . . .
N208 N 0.7158(4) 0.1700(3) 0.4946(2) 0.0203(5) Uani 1 1 d . . . . .
O3 O 0.5833(4) -0.5785(4) 0.2115(3) 0.0246(6) Uani 0.5 1 d . . . A 1
O100 O 0.5050(3) -0.2079(3) -0.0183(2) 0.0203(5) Uani 1 1 d . . . . .
H100 H 0.497209 -0.239380 0.042579 0.030 Uiso 1 1 calc GR . . . .
N101 N 0.7261(3) 0.1021(3) -0.0160(2) 0.0160(5) Uani 1 1 d . . . . .
N209 N 0.8346(4) 0.2265(4) 0.5870(3) 0.0228(6) Uani 1 1 d . . . . .
C105 C 0.9927(4) 0.3249(4) 0.0402(3) 0.0207(6) Uani 1 1 d . . . . .
H105 H 1.070697 0.430048 0.088443 0.025 Uiso 1 1 calc R . . . .
C202 C 0.2893(4) 0.1477(4) 0.5296(3) 0.0200(6) Uani 1 1 d . . . . .
H202 H 0.271224 0.086374 0.584750 0.024 Uiso 1 1 calc R . . . .
C206 C 0.4247(4) 0.2371(4) 0.3983(3) 0.0205(6) Uani 1 1 d . . . . .
H206 H 0.501659 0.238549 0.360756 0.025 Uiso 1 1 calc R . . . .
C102 C 0.7638(4) 0.0218(4) -0.0937(3) 0.0183(6) Uani 1 1 d . . . . .
H102 H 0.684515 -0.083984 -0.139963 0.022 Uiso 1 1 calc R . . . .
C106 C 0.8390(4) 0.2517(4) 0.0509(3) 0.0199(6) Uani 1 1 d . . . . .
H106 H 0.812285 0.307793 0.106276 0.024 Uiso 1 1 calc R . . . .
C204 C 0.2318(4) 0.3284(4) 0.4282(3) 0.0224(6) Uani 1 1 d . . . . .
N210 N 0.9539(4) 0.2866(5) 0.6696(3) 0.0361(8) Uani 1 1 d . . . . .
C107 C 1.1995(4) 0.3233(5) -0.0541(3) 0.0270(7) Uani 1 1 d . . . . .
H10A H 1.275782 0.293169 -0.003642 0.041 Uiso 1 1 calc GR . . . .
H10B H 1.243965 0.439197 -0.029367 0.041 Uiso 1 1 calc GR . . . .
H10C H 1.187096 0.288814 -0.137965 0.041 Uiso 1 1 calc GR . . . .
C203 C 0.2068(4) 0.2366(4) 0.5081(3) 0.0225(6) Uani 1 1 d . . . . .
H203 H 0.132373 0.235318 0.548073 0.027 Uiso 1 1 calc R . . . .
C103 C 0.9159(4) 0.0904(4) -0.1077(3) 0.0211(6) Uani 1 1 d . . . . .
H103 H 0.940113 0.031481 -0.163127 0.025 Uiso 1 1 calc R . . . .
C104 C 1.0338(4) 0.2452(4) -0.0409(3) 0.0201(6) Uani 1 1 d . . . . .
C207 C 0.1422(5) 0.4251(5) 0.4036(3) 0.0311(8) Uani 1 1 d . . . . .
H20A H 0.022430 0.356075 0.378082 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.167221 0.473506 0.340094 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.178500 0.509053 0.476560 0.047 Uiso 1 1 calc GR . . . .
C205 C 0.3450(5) 0.3281(4) 0.3749(3) 0.0227(6) Uani 1 1 d . . . . .
H205 H 0.367981 0.391456 0.321539 0.027 Uiso 1 1 calc R . . . .
N108 N 0.6085(3) 0.0594(3) 0.1821(2) 0.0194(5) Uani 1 1 d . . . . .
N109 N 0.7341(4) 0.0444(3) 0.2180(2) 0.0207(5) Uani 1 1 d . . . . .
N110 N 0.8526(4) 0.0335(4) 0.2589(3) 0.0296(7) Uani 1 1 d . . . . .
C4 C 0.7379(4) -0.5652(4) 0.2845(3) 0.0344(7) Uani 0.5 1 d . . . A 1
C3 C 0.5833(4) -0.5785(4) 0.2115(3) 0.0246(6) Uani 0.5 1 d . . . B 2
O4 O 0.7379(4) -0.5652(4) 0.2845(3) 0.0344(7) Uani 0.5 1 d . . . B 2
O1 O 0.5172(3) -0.3259(3) 0.1855(2) 0.0248(5) Uani 1 1 d . U . . .
C2 C 0.3639(4) -0.3755(3) 0.2118(3) 0.0133(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O100 1.997(2) . ?
Pt1 O100 1.997(2) 2_655 ?
Pt1 N101 2.029(3) 2_655 ?
Pt1 N101 2.029(3) . ?
Pt1 N108 2.045(3) 2_655 ?
Pt1 N108 2.045(3) . ?
Pt2 O200 1.998(2) 2_656 ?
Pt2 O200 1.998(2) . ?
Pt2 N201 2.031(3) 2_656 ?
Pt2 N201 2.031(3) . ?
Pt2 N208 2.049(3) 2_656 ?
Pt2 N208 2.049(3) . ?
O200 H200 0.8400 . ?
N201 C202 1.349(4) . ?
N201 C206 1.351(4) . ?
N208 N209 1.212(4) . ?
O3 C4 1.435(5) . ?
O100 H100 0.8400 . ?
N101 C102 1.343(4) . ?
N101 C106 1.350(4) . ?
N209 N210 1.145(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.382(5) . ?
C105 C104 1.391(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.379(5) . ?
C206 H206 0.9500 . ?
C206 C205 1.379(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.383(4) . ?
C106 H106 0.9500 . ?
C204 C203 1.393(5) . ?
C204 C207 1.500(5) . ?
C204 C205 1.388(5) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C107 C104 1.497(5) . ?
C203 H203 0.9500 . ?
C103 H103 0.9500 . ?
C103 C104 1.391(5) . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C205 H205 0.9500 . ?
N108 N109 1.226(4) . ?
N109 N110 1.151(4) . ?
C3 O4 1.435(5) . ?
O1 C2 1.465(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
O100 Pt1 O100 180.0 . 2_655 ?
O100 Pt1 N101 90.33(10) 2_655 . ?
O100 Pt1 N101 89.67(10) . . ?
O100 Pt1 N101 89.67(10) 2_655 2_655 ?
O100 Pt1 N101 90.33(10) . 2_655 ?
O100 Pt1 N108 91.38(11) 2_655 2_655 ?
O100 Pt1 N108 88.62(11) . 2_655 ?
O100 Pt1 N108 91.38(11) . . ?
O100 Pt1 N108 88.62(11) 2_655 . ?
N101 Pt1 N101 180.0 2_655 . ?
N101 Pt1 N108 89.25(11) 2_655 . ?
N101 Pt1 N108 89.25(11) . 2_655 ?
N101 Pt1 N108 90.75(11) 2_655 2_655 ?
N101 Pt1 N108 90.75(11) . . ?
N108 Pt1 N108 180.0 2_655 . ?
O200 Pt2 O200 180.0 2_656 . ?
O200 Pt2 N201 89.94(10) . . ?
O200 Pt2 N201 90.06(10) . 2_656 ?
O200 Pt2 N201 90.06(10) 2_656 . ?
O200 Pt2 N201 89.94(10) 2_656 2_656 ?
O200 Pt2 N208 90.67(10) . . ?
O200 Pt2 N208 89.33(10) . 2_656 ?
O200 Pt2 N208 89.33(10) 2_656 . ?
O200 Pt2 N208 90.67(10) 2_656 2_656 ?
N201 Pt2 N201 180.00(17) 2_656 . ?
N201 Pt2 N208 90.10(11) 2_656 . ?
N201 Pt2 N208 90.10(11) . 2_656 ?
N201 Pt2 N208 89.90(11) . . ?
N201 Pt2 N208 89.90(11) 2_656 2_656 ?
N208 Pt2 N208 180.0 2_656 . ?
Pt2 O200 H200 109.5 . . ?
C202 N201 Pt2 119.5(2) . . ?
C202 N201 C206 119.2(3) . . ?
C206 N201 Pt2 121.2(2) . . ?
N209 N208 Pt2 115.5(2) . . ?
Pt1 O100 H100 109.5 . . ?
C102 N101 Pt1 120.3(2) . . ?
C102 N101 C106 119.6(3) . . ?
C106 N101 Pt1 120.1(2) . . ?
N210 N209 N208 174.6(4) . . ?
C106 C105 H105 119.9 . . ?
C106 C105 C104 120.3(3) . . ?
C104 C105 H105 119.9 . . ?
N201 C202 H202 119.3 . . ?
N201 C202 C203 121.4(3) . . ?
C203 C202 H202 119.3 . . ?
N201 C206 H206 119.5 . . ?
N201 C206 C205 121.1(3) . . ?
C205 C206 H206 119.5 . . ?
N101 C102 H102 119.4 . . ?
N101 C102 C103 121.2(3) . . ?
C103 C102 H102 119.4 . . ?
N101 C106 C105 121.2(3) . . ?
N101 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C203 C204 C207 121.0(3) . . ?
C205 C204 C203 116.9(3) . . ?
C205 C204 C207 122.1(3) . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C104 C107 H10A 109.5 . . ?
C104 C107 H10B 109.5 . . ?
C104 C107 H10C 109.5 . . ?
C202 C203 C204 120.5(3) . . ?
C202 C203 H203 119.7 . . ?
C204 C203 H203 119.7 . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.4(3) . . ?
C104 C103 H103 119.8 . . ?
C105 C104 C107 120.9(3) . . ?
C105 C104 C103 117.3(3) . . ?
C103 C104 C107 121.8(3) . . ?
C204 C207 H20A 109.5 . . ?
C204 C207 H20B 109.5 . . ?
C204 C207 H20C 109.5 . . ?
H20A C207 H20B 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C206 C205 C204 120.9(3) . . ?
C206 C205 H205 119.5 . . ?
C204 C205 H205 119.5 . . ?
N109 N108 Pt1 115.3(2) . . ?
N110 N109 N108 175.8(3) . . ?

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
O200 H200 N208 0.84 2.64 2.879(4) 98.0 . yes
O100 H100 O1 0.84 2.01 2.837(3) 167.8 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.804
