# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_fuji_kmr_Ptbpyla_01a
_database_code_depnum_ccdc_archive 'CCDC 1911583'
loop_
_audit_author_name
_audit_author_address
'TAKASHI FUJIHARA'
;Saitama University,
Japan
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H16 N2 O6 Pt'
_chemical_formula_weight         479.36

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.2865(12)
_cell_length_b                   19.567(2)
_cell_length_c                   7.0413(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.5960(10)
_cell_angle_gamma                90
_cell_volume                     1410.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6601
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.68

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.67493
_exptl_transmission_factor_max   0.837
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    9.977
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2014/2 - Bruker 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_reflns_number            15240
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2981
_reflns_number_gt                2464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 (Bruker 2014)'
_computing_cell_refinement       'Bruker SAINT (Bruker 2014)'
_computing_data_reduction        'Bruker SAINT and XPREP (Bruker 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'XCIF (Bruker, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+3.9322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2981
_refine_ls_number_parameters     214
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_restrained_S_all      0.849
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3336(5) 0.1455(2) 0.4590(6) 0.0404(11) Uani 1 1 d . . . . .
H1 H 0.419697 0.128836 0.490799 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2322(6) 0.0998(3) 0.4222(7) 0.0480(13) Uani 1 1 d . . . . .
H2 H 0.248634 0.052011 0.428964 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1080(5) 0.1234(3) 0.3758(7) 0.0491(13) Uani 1 1 d . . . . .
H3 H 0.037788 0.092065 0.351380 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0850(5) 0.1926(3) 0.3646(7) 0.0404(11) Uani 1 1 d . . . . .
H4 H -0.000584 0.209588 0.330715 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1892(4) 0.2369(2) 0.4038(6) 0.0295(9) Uani 1 1 d . . . . .
C6 C 0.1792(4) 0.3120(2) 0.4003(6) 0.0289(9) Uani 1 1 d . . . . .
C7 C 0.0658(4) 0.3487(3) 0.3544(6) 0.0389(10) Uani 1 1 d . . . . .
H7 H -0.014371 0.325746 0.319592 0.047 Uiso 1 1 calc R U . . .
C8 C 0.0705(5) 0.4196(3) 0.3598(7) 0.0424(11) Uani 1 1 d . . . . .
H8 H -0.006125 0.445871 0.327219 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1872(5) 0.4512(2) 0.4126(7) 0.0397(11) Uani 1 1 d . . . . .
H9 H 0.191643 0.499601 0.419106 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2979(4) 0.4128(2) 0.4563(6) 0.0337(9) Uani 1 1 d . . . . .
H10 H 0.378271 0.435341 0.492289 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7133(4) 0.3270(3) 0.5661(7) 0.0432(12) Uani 1 1 d . . . . .
H11A H 0.758010 0.343700 0.688154 0.052 Uiso 1 1 calc R U . . .
H11B H 0.763825 0.343236 0.462222 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7149(4) 0.2506(3) 0.5676(7) 0.0390(10) Uani 1 1 d . . . . .
H1S H 0.651(6) 0.443(3) 0.200(8) 0.14(4) Uiso 1 1 d D . . . .
H2S H 0.585(5) 0.422(2) 0.352(6) 0.057(17) Uiso 1 1 d D . . . .
H3S H 0.583(5) 0.423(2) 0.731(5) 0.066(19) Uiso 1 1 d D . . . .
H4S H 0.535(4) 0.4821(18) 0.806(7) 0.061(17) Uiso 1 1 d D . . . .
H5S H 0.821(5) 0.1193(9) 0.552(8) 0.066(19) Uiso 1 1 d D . . . .
H6S H 0.755(2) 0.065(2) 0.459(3) 0.059(17) Uiso 1 1 d D . . . .
N1 N 0.3123(3) 0.21315(18) 0.4506(5) 0.0316(8) Uani 1 1 d . . . . .
N2 N 0.2954(3) 0.34439(18) 0.4496(4) 0.0269(7) Uani 1 1 d . . . . .
O1 O 0.5865(3) 0.35612(16) 0.5407(5) 0.0397(7) Uani 1 1 d . . . . .
O2 O 0.6032(3) 0.21974(15) 0.5377(5) 0.0390(7) Uani 1 1 d . . . . .
O3 O 0.8199(3) 0.21928(18) 0.5951(5) 0.0520(9) Uani 1 1 d . . . . .
O1S O 0.5906(5) 0.45290(19) 0.2680(7) 0.0641(11) Uani 1 1 d D . . . .
O2S O 0.5912(4) 0.4503(2) 0.8256(6) 0.0638(11) Uani 1 1 d D . . . .
O3S O 0.8230(5) 0.0770(2) 0.5290(9) 0.105(2) Uani 1 1 d D . . . .
Pt1 Pt 0.45042(2) 0.28363(2) 0.49665(2) 0.02873(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
C1 N1 1.343(5) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.359(5) . ?
C5 C6 1.472(6) . ?
C6 N2 1.368(5) . ?
C6 C7 1.381(6) . ?
C7 C8 1.389(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.339(5) . ?
C10 H10 0.9500 . ?
C11 O1 1.419(5) . ?
C11 C12 1.495(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.240(5) . ?
C12 O2 1.297(6) . ?
N1 Pt1 1.984(4) . ?
N2 Pt1 1.991(3) . ?
O1 Pt1 1.996(3) . ?
O2 Pt1 2.007(3) . ?
O1S H1S 0.845(10) . ?
O1S H2S 0.847(10) . ?
O2S H3S 0.853(10) . ?
O2S H4S 0.849(10) . ?
O3S H5S 0.844(10) . ?
O3S H6S 0.847(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
N1 C1 C2 121.0(4) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 124.7(4) . . ?
N2 C6 C7 121.0(4) . . ?
N2 C6 C5 113.6(4) . . ?
C7 C6 C5 125.4(4) . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.8(4) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O1 C11 C12 114.3(4) . . ?
O1 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
O1 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O3 C12 O2 122.7(5) . . ?
O3 C12 C11 120.3(4) . . ?
O2 C12 C11 117.1(4) . . ?
C1 N1 C5 119.5(4) . . ?
C1 N1 Pt1 124.6(3) . . ?
C5 N1 Pt1 115.9(3) . . ?
C10 N2 C6 119.0(4) . . ?
C10 N2 Pt1 125.4(3) . . ?
C6 N2 Pt1 115.6(3) . . ?
C11 O1 Pt1 110.9(3) . . ?
C12 O2 Pt1 113.7(3) . . ?
H1S O1S H2S 110.1(18) . . ?
H3S O2S H4S 108.8(17) . . ?
H5S O3S H6S 110.2(18) . . ?
N1 Pt1 N2 80.72(14) . . ?
N1 Pt1 O1 178.72(13) . . ?
N2 Pt1 O1 98.03(13) . . ?
N1 Pt1 O2 97.40(14) . . ?
N2 Pt1 O2 177.85(13) . . ?
O1 Pt1 O2 83.84(13) . . ?

_refine_diff_density_max         1.192
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_fuji_kmr_PtBubpygl_01
_database_code_depnum_ccdc_archive 'CCDC 1951029'
loop_
_audit_author_name
_audit_author_address
'KEIJI OHNO'
;Saitama University
Japan
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 N2 O3 Pt'
_chemical_formula_weight         537.52

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.8059(8)
_cell_length_b                   13.9533(16)
_cell_length_c                   20.231(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9070(10)
_cell_angle_gamma                90
_cell_volume                     1921.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7345
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.87

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   0.6886
_exptl_transmission_factor_max   0.8372
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    7.326
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2014/2 - Bruker 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_reflns_number            21423
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4381
_reflns_number_gt                3687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 (Bruker 2014)'
_computing_cell_refinement       'Bruker SAINT (Bruker 2014)'
_computing_data_reduction        'Bruker SAINT and XPREP (Bruker 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'XCIF (Bruker, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+1.0997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4381
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2884(7) -0.1467(4) 0.9175(3) 0.0340(11) Uani 1 1 d . . . . .
H1 H 0.295476 -0.211954 0.930689 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2992(8) -0.1253(4) 0.8525(3) 0.0408(13) Uani 1 1 d . . . . .
H2 H 0.317270 -0.175250 0.821297 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2838(7) -0.0292(3) 0.8304(2) 0.0297(10) Uani 1 1 d . . . . .
C4 C 0.2668(6) 0.0406(3) 0.8789(2) 0.0265(9) Uani 1 1 d . . . . .
H4 H 0.259821 0.106225 0.866660 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2600(6) 0.0151(3) 0.9451(2) 0.0254(9) Uani 1 1 d . . . . .
C6 C 0.2444(6) 0.0833(3) 1.0003(2) 0.0241(9) Uani 1 1 d . . . . .
C7 C 0.2473(6) 0.1830(3) 0.9942(2) 0.0289(10) Uani 1 1 d . . . . .
H7 H 0.260270 0.211331 0.951801 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2314(6) 0.2405(3) 1.0493(2) 0.0270(10) Uani 1 1 d . . . . .
C9 C 0.2072(7) 0.1949(4) 1.1102(2) 0.0347(11) Uani 1 1 d . . . . .
H9 H 0.189047 0.232136 1.148973 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2096(8) 0.0955(3) 1.1142(2) 0.0314(10) Uani 1 1 d . . . . .
H10 H 0.197572 0.065763 1.156225 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2915(7) -0.0046(4) 0.7565(2) 0.0368(11) Uani 1 1 d . . . . .
C12 C 0.2571(11) 0.0998(5) 0.7440(3) 0.0571(17) Uani 1 1 d . . . . .
H12A H 0.132096 0.118979 0.763412 0.086 Uiso 1 1 calc R U . . .
H12B H 0.252400 0.111617 0.696275 0.086 Uiso 1 1 calc R U . . .
H12C H 0.364323 0.137051 0.764192 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4960(9) -0.0306(5) 0.7309(3) 0.0569(16) Uani 1 1 d . . . . .
H13A H 0.499732 -0.019547 0.683074 0.085 Uiso 1 1 calc R U . . .
H13B H 0.523472 -0.098214 0.740206 0.085 Uiso 1 1 calc R U . . .
H13C H 0.595346 0.009492 0.753022 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1317(12) -0.0622(6) 0.7202(3) 0.075(2) Uani 1 1 d . . . . .
H14A H 0.002060 -0.040933 0.734699 0.113 Uiso 1 1 calc R U . . .
H14B H 0.148190 -0.130464 0.730160 0.113 Uiso 1 1 calc R U . . .
H14C H 0.142435 -0.052035 0.672446 0.113 Uiso 1 1 calc R U . . .
C15 C 0.2338(7) 0.3494(4) 1.0450(2) 0.0341(11) Uani 1 1 d . . . . .
C16 C 0.2889(10) 0.3844(4) 0.9765(3) 0.0465(14) Uani 1 1 d . . . . .
H16A H 0.421841 0.362584 0.966293 0.070 Uiso 1 1 calc R U . . .
H16B H 0.284641 0.454632 0.975413 0.070 Uiso 1 1 calc R U . . .
H16C H 0.195622 0.358661 0.943645 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3803(11) 0.3903(4) 1.0957(4) 0.0625(19) Uani 1 1 d . . . . .
H17A H 0.344716 0.368957 1.140112 0.094 Uiso 1 1 calc R U . . .
H17B H 0.377143 0.460486 1.093881 0.094 Uiso 1 1 calc R U . . .
H17C H 0.512834 0.367705 1.085702 0.094 Uiso 1 1 calc R U . . .
C18 C 0.0260(9) 0.3853(4) 1.0607(3) 0.0490(14) Uani 1 1 d . . . . .
H18A H -0.067433 0.360633 1.027463 0.074 Uiso 1 1 calc R U . . .
H18B H 0.024219 0.455493 1.059988 0.074 Uiso 1 1 calc R U . . .
H18C H -0.011255 0.362529 1.104563 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2288(9) -0.2136(4) 1.1753(3) 0.0465(13) Uani 1 1 d . . . . .
C20 C 0.2506(9) -0.2855(5) 1.1190(3) 0.0558(16) Uani 1 1 d . . . . .
H20A H 0.368500 -0.325297 1.127957 0.067 Uiso 1 1 calc R U . . .
H20B H 0.135040 -0.328625 1.118509 0.067 Uiso 1 1 calc R U . . .
N1 N 0.2675(5) -0.0777(3) 0.96535(19) 0.0253(8) Uani 1 1 d . . . . .
N2 N 0.2283(5) 0.0406(3) 1.06040(17) 0.0253(8) Uani 1 1 d . . . . .
O1 O 0.2183(6) -0.1235(2) 1.15769(18) 0.0410(9) Uani 1 1 d . . . . .
O2 O 0.2240(9) -0.2367(4) 1.2349(2) 0.0920(17) Uani 1 1 d . . . . .
O3 O 0.2674(5) -0.2441(3) 1.05715(16) 0.0418(9) Uani 1 1 d . . . . .
Pt1 Pt 0.24438(2) -0.10245(2) 1.06084(2) 0.02607(7) 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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)

 - 6.7666 (0.0016) x - 1.0536 (0.0265) y - 1.2222 (0.0372) z = 0.4753 (0.0410) 

 *   -0.0115 (0.0029)  N1_$2
 *   -0.0015 (0.0035)  C1_$2
 *    0.0146 (0.0037)  C2_$2
 *   -0.0151 (0.0032)  C3_$2
 *    0.0028 (0.0030)  C4_$2
 *    0.0108 (0.0029)  C5_$2

 Rms deviation of fitted atoms =   0.0108


  6.7714 (0.0009) x + 0.4779 (0.0142) y + 1.5945 (0.0193) z = 3.2895 (0.0184) 

 Angle to previous plane (with approximate esd) =  2.589 ( 0.044 )

 *    0.0241 (0.0034)  N1
 *    0.0561 (0.0039)  C1
 *    0.0358 (0.0046)  C2
 *   -0.0575 (0.0037)  C3
 *   -0.0619 (0.0038)  C4
 *   -0.0146 (0.0037)  C5
 *    0.0000 (0.0039)  C6
 *    0.0575 (0.0037)  C7
 *    0.0651 (0.0034)  C8
 *   -0.0233 (0.0041)  C9
 *   -0.0482 (0.0040)  C10
 *   -0.0331 (0.0032)  N2
     -3.4141 (0.0042)  N1_$2
     -3.4461 (0.0052)  C1_$2
     -3.4258 (0.0058)  C2_$2
     -3.3325 (0.0048)  C3_$2
     -3.3281 (0.0049)  C4_$2
     -3.3754 (0.0048)  C5_$2

 Rms deviation of fitted atoms =   0.0446


  6.7714 (0.0009) x + 0.4779 (0.0142) y + 1.5945 (0.0193) z = 3.2895 (0.0184) 

 Angle to previous plane (with approximate esd) =  0.000 ( 0.025 )

 *    0.0241 (0.0034)  N1
 *    0.0561 (0.0039)  C1
 *    0.0358 (0.0046)  C2
 *   -0.0575 (0.0037)  C3
 *   -0.0619 (0.0038)  C4
 *   -0.0146 (0.0037)  C5
 *    0.0000 (0.0039)  C6
 *    0.0575 (0.0037)  C7
 *    0.0651 (0.0034)  C8
 *   -0.0233 (0.0041)  C9
 *   -0.0482 (0.0040)  C10
 *   -0.0331 (0.0032)  N2
     -3.3569 (0.0039)  N2_$2
     -3.3901 (0.0049)  C6_$2
     -3.4475 (0.0048)  C7_$2
     -3.4551 (0.0047)  C8_$2
     -3.3667 (0.0053)  C9_$2
     -3.3418 (0.0055)  C10_$2

 Rms deviation of fitted atoms =   0.0446


  6.7531 (0.0019) x + 0.0437 (0.0221) y + 2.1969 (0.0407) z = 0.5307 (0.0392) 

 Angle to previous plane (with approximate esd) =  2.471 ( 0.049 )

 *   -0.0102 (0.0027)  N2_$2
 *    0.0116 (0.0028)  C6_$2
 *    0.0012 (0.0030)  C7_$2
 *   -0.0150 (0.0030)  C8_$2
 *    0.0165 (0.0034)  C9_$2
 *   -0.0041 (0.0034)  C10_$2

 Rms deviation of fitted atoms =   0.0112


  6.7666 (0.0016) x + 1.0536 (0.0265) y + 1.2222 (0.0371) z = 6.2913 (0.0400) 

 Angle to previous plane (with approximate esd) =  4.984 ( 0.062 )

 *    0.0115 (0.0029)  N1_$1
 *    0.0015 (0.0035)  C1_$1
 *   -0.0146 (0.0037)  C2_$1
 *    0.0151 (0.0032)  C3_$1
 *   -0.0028 (0.0030)  C4_$1
 *   -0.0108 (0.0029)  C5_$1

 Rms deviation of fitted atoms =   0.0108


  6.7714 (0.0009) x + 0.4779 (0.0142) y + 1.5945 (0.0193) z = 3.2895 (0.0184) 

 Angle to previous plane (with approximate esd) =  2.590 ( 0.044 )

 *    0.0241 (0.0034)  N1
 *    0.0561 (0.0039)  C1
 *    0.0358 (0.0046)  C2
 *   -0.0575 (0.0037)  C3
 *   -0.0619 (0.0038)  C4
 *   -0.0146 (0.0037)  C5
 *    0.0000 (0.0039)  C6
 *    0.0575 (0.0037)  C7
 *    0.0651 (0.0034)  C8
 *   -0.0233 (0.0041)  C9
 *   -0.0482 (0.0040)  C10
 *   -0.0331 (0.0032)  N2
      3.3573 (0.0041)  N1_$1
      3.3253 (0.0051)  C1_$1
      3.3456 (0.0058)  C2_$1
      3.4389 (0.0047)  C3_$1
      3.4433 (0.0048)  C4_$1
      3.3960 (0.0046)  C5_$1

 Rms deviation of fitted atoms =   0.0446


  6.7714 (0.0009) x + 0.4779 (0.0142) y + 1.5945 (0.0193) z = 3.2895 (0.0184) 

 Angle to previous plane (with approximate esd) =  0.000 ( 0.025 )

 *    0.0241 (0.0034)  N1
 *    0.0561 (0.0039)  C1
 *    0.0358 (0.0046)  C2
 *   -0.0575 (0.0037)  C3
 *   -0.0619 (0.0038)  C4
 *   -0.0146 (0.0037)  C5
 *    0.0000 (0.0039)  C6
 *    0.0575 (0.0037)  C7
 *    0.0651 (0.0034)  C8
 *   -0.0233 (0.0041)  C9
 *   -0.0482 (0.0040)  C10
 *   -0.0331 (0.0032)  N2
      3.4145 (0.0038)  N2_$1
      3.3813 (0.0048)  C6_$1
      3.3239 (0.0047)  C7_$1
      3.3162 (0.0046)  C8_$1
      3.4047 (0.0052)  C9_$1
      3.4296 (0.0054)  C10_$1

 Rms deviation of fitted atoms =   0.0446


  6.7531 (0.0019) x + 0.0437 (0.0221) y + 2.1969 (0.0407) z = 7.2838 (0.0375) 

 Angle to previous plane (with approximate esd) =  2.471 ( 0.049 )

 *   -0.0102 (0.0027)  N2_$1
 *    0.0116 (0.0028)  C6_$1
 *    0.0012 (0.0030)  C7_$1
 *   -0.0150 (0.0030)  C8_$1
 *    0.0165 (0.0034)  C9_$1
 *   -0.0041 (0.0034)  C10_$1

 Rms deviation of fitted atoms =   0.0112

;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.352(7) . ?
C1 N1 1.374(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.416(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(6) . ?
C3 C11 1.537(6) . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.358(6) . ?
C5 C6 1.474(6) . ?
C6 N2 1.359(5) . ?
C6 C7 1.397(6) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(6) . ?
C8 C15 1.523(7) . ?
C9 C10 1.390(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.340(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.495(8) . ?
C11 C14 1.531(8) . ?
C11 C13 1.537(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(7) . ?
C15 C17 1.530(8) . ?
C15 C18 1.538(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O2 1.250(7) . ?
C19 O1 1.308(6) . ?
C19 C20 1.527(8) . ?
C20 O3 1.385(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N1 Pt1 1.971(4) . ?
N2 Pt1 1.999(4) . ?
O1 Pt1 1.992(4) . ?
O3 Pt1 1.984(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
C2 C1 N1 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 116.6(4) . . ?
C4 C3 C11 122.4(4) . . ?
C2 C3 C11 121.0(4) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 112.8(4) . . ?
C4 C5 C6 124.8(4) . . ?
N2 C6 C7 121.2(4) . . ?
N2 C6 C5 113.8(4) . . ?
C7 C6 C5 125.0(4) . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 117.4(4) . . ?
C7 C8 C15 122.3(4) . . ?
C9 C8 C15 120.3(4) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 121.6(4) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C14 108.8(5) . . ?
C12 C11 C3 112.0(4) . . ?
C14 C11 C3 108.4(5) . . ?
C12 C11 C13 108.2(5) . . ?
C14 C11 C13 110.8(5) . . ?
C3 C11 C13 108.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C8 112.0(4) . . ?
C16 C15 C17 108.9(5) . . ?
C8 C15 C17 110.0(4) . . ?
C16 C15 C18 108.9(5) . . ?
C8 C15 C18 107.6(4) . . ?
C17 C15 C18 109.4(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 O1 120.6(5) . . ?
O2 C19 C20 123.6(5) . . ?
O1 C19 C20 115.8(5) . . ?
O3 C20 C19 114.2(5) . . ?
O3 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
O3 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Pt1 117.4(3) . . ?
C1 N1 Pt1 125.3(4) . . ?
C10 N2 C6 119.1(4) . . ?
C10 N2 Pt1 125.0(3) . . ?
C6 N2 Pt1 115.9(3) . . ?
C19 O1 Pt1 113.8(3) . . ?
C20 O3 Pt1 112.0(3) . . ?
N1 Pt1 O3 97.49(14) . . ?
N1 Pt1 O1 178.30(14) . . ?
O3 Pt1 O1 84.17(14) . . ?
N1 Pt1 N2 79.95(15) . . ?
O3 Pt1 N2 177.19(14) . . ?
O1 Pt1 N2 98.40(14) . . ?

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
C10 H10 O1 0.95 2.64 3.180(6) 116.2 .
C9 H9 O2 0.95 2.45 3.301(7) 148.8 2_557
C1 H1 O3 0.95 2.61 3.140(6) 115.8 .

_refine_diff_density_max         2.340
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.132

