# 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_L1
_database_code_depnum_ccdc_archive 'CCDC 1959703'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            (4-nacac-2-tertbutyl-phenanthridine)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 N2 O'
_chemical_formula_weight         332.43

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'

_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                   13.0840(8)
_cell_length_b                   15.8238(9)
_cell_length_c                   8.6839(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.385(3)
_cell_angle_gamma                90
_cell_volume                     1778.68(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7529
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.52

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine--focus tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23438
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.698
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_full        25.242
_diffrn_reflns.reduction_process narrow--frame
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4082
_reflns_number_gt                3164
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0454P)²+1.9858P] 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         4082
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_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 0.34523(16) 0.15276(13) 0.8186(2) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.3892 0.1997 0.8470 0.029 Uiso 1 1 calc R U . . .
C2 C 0.27601(15) 0.12846(13) 0.9227(2) 0.0209(4) Uani 1 1 d . . . . .
C3 C 0.27267(17) 0.17310(14) 1.0626(2) 0.0259(5) Uani 1 1 d . . . . .
H3 H 0.3166 0.2205 1.0875 0.031 Uiso 1 1 calc R U . . .
C4 C 0.20651(18) 0.14850(15) 1.1626(3) 0.0291(5) Uani 1 1 d . . . . .
H4 H 0.2038 0.1789 1.2562 0.035 Uiso 1 1 calc R U . . .
C5 C 0.14285(17) 0.07806(15) 1.1255(2) 0.0272(5) Uani 1 1 d . . . . .
H5 H 0.0977 0.0605 1.1957 0.033 Uiso 1 1 calc R U . . .
C6 C 0.14432(16) 0.03380(13) 0.9898(2) 0.0234(4) Uani 1 1 d . . . . .
H6 H 0.1003 -0.0137 0.9673 0.028 Uiso 1 1 calc R U . . .
C7 C 0.21060(15) 0.05841(12) 0.8834(2) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.21485(14) 0.01774(12) 0.7348(2) 0.0183(4) Uani 1 1 d . . . . .
C9 C 0.28779(15) 0.04802(12) 0.6437(2) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.29683(15) 0.00843(12) 0.4980(2) 0.0200(4) Uani 1 1 d . . . . .
C11 C 0.22847(16) -0.05503(13) 0.4456(2) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.2329 -0.0805 0.3477 0.026 Uiso 1 1 calc R U . . .
C12 C 0.15221(15) -0.08343(12) 0.5324(2) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.14775(15) -0.04845(12) 0.6771(2) 0.0194(4) Uani 1 1 d . . . . .
H13 H 0.0988 -0.0692 0.7385 0.023 Uiso 1 1 calc R U . . .
C14 C 0.07812(16) -0.15331(13) 0.4622(2) 0.0214(4) Uani 1 1 d . . . . .
C15 C 0.03634(17) -0.13185(14) 0.2922(2) 0.0258(5) Uani 1 1 d . . . . .
H15A H 0.0034 -0.0761 0.2874 0.039 Uiso 1 1 calc R U . . .
H15B H -0.0145 -0.1745 0.2501 0.039 Uiso 1 1 calc R U . . .
H15C H 0.0935 -0.1312 0.2307 0.039 Uiso 1 1 calc R U . . .
C16 C 0.13805(18) -0.23703(14) 0.4695(3) 0.0304(5) Uani 1 1 d . . . . .
H16A H 0.1951 -0.2321 0.4083 0.046 Uiso 1 1 calc R U . . .
H16B H 0.0915 -0.2825 0.4268 0.046 Uiso 1 1 calc R U . . .
H16C H 0.1658 -0.2499 0.5779 0.046 Uiso 1 1 calc R U . . .
C17 C -0.01483(17) -0.16239(14) 0.5495(3) 0.0294(5) Uani 1 1 d . . . . .
H17A H 0.0092 -0.1778 0.6581 0.044 Uiso 1 1 calc R U . . .
H17B H -0.0609 -0.2066 0.5002 0.044 Uiso 1 1 calc R U . . .
H17C H -0.0523 -0.1086 0.5461 0.044 Uiso 1 1 calc R U . . .
C18 C 0.38927(18) -0.07262(15) 0.2261(3) 0.0304(5) Uani 1 1 d . . . . .
H18A H 0.3203 -0.0698 0.1646 0.046 Uiso 1 1 calc R U . . .
H18B H 0.3894 -0.1146 0.3090 0.046 Uiso 1 1 calc R U . . .
H18C H 0.4398 -0.0888 0.1585 0.046 Uiso 1 1 calc R U . . .
C19 C 0.41726(15) 0.01208(13) 0.2965(2) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.49018(16) 0.05968(13) 0.2381(2) 0.0232(4) Uani 1 1 d . . . . .
H20 H 0.5185 0.0371 0.1522 0.028 Uiso 1 1 calc R U . . .
C21 C 0.52738(16) 0.14063(14) 0.2954(3) 0.0253(5) Uani 1 1 d . . . . .
C22 C 0.60609(19) 0.18403(15) 0.2124(3) 0.0346(5) Uani 1 1 d . . . . .
H22A H 0.5709 0.2130 0.1199 0.052 Uiso 1 1 calc R U . . .
H22B H 0.6540 0.1420 0.1810 0.052 Uiso 1 1 calc R U . . .
H22C H 0.6446 0.2253 0.2824 0.052 Uiso 1 1 calc R U . . .
N1 N 0.35277(13) 0.11525(11) 0.6871(2) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.37382(13) 0.04129(11) 0.41968(19) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.3990 0.0900 0.4567 0.032 Uiso 1 1 calc R U . . .
O1 O 0.49707(13) 0.17604(10) 0.40838(19) 0.0318(4) 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 1.303(3) . ?
C1 C2 1.423(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.369(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.374(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.451(3) . ?
C8 C9 1.410(3) . ?
C8 C13 1.411(3) . ?
C9 N1 1.380(3) . ?
C9 C10 1.432(3) . ?
C10 C11 1.377(3) . ?
C10 N2 1.396(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.382(3) . ?
C12 C14 1.537(3) . ?
C14 C17 1.530(3) . ?
C14 C15 1.536(3) . ?
C14 C16 1.536(3) . ?
C18 C19 1.496(3) . ?
C19 N2 1.363(3) . ?
C19 C20 1.370(3) . ?
C20 C21 1.433(3) . ?
C21 O1 1.244(3) . ?
C21 C22 1.506(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.76(19) . . ?
C3 C2 C7 120.48(19) . . ?
C3 C2 C1 120.94(19) . . ?
C7 C2 C1 118.57(18) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 119.4(2) . . ?
C6 C5 C4 121.4(2) . . ?
C5 C6 C7 120.5(2) . . ?
C6 C7 C2 117.87(18) . . ?
C6 C7 C8 124.54(18) . . ?
C2 C7 C8 117.58(18) . . ?
C9 C8 C13 119.35(17) . . ?
C9 C8 C7 117.75(18) . . ?
C13 C8 C7 122.88(18) . . ?
N1 C9 C8 123.33(18) . . ?
N1 C9 C10 116.87(18) . . ?
C8 C9 C10 119.81(18) . . ?
C11 C10 N2 126.21(18) . . ?
C11 C10 C9 118.53(18) . . ?
N2 C10 C9 115.22(17) . . ?
C10 C11 C12 122.14(18) . . ?
C13 C12 C11 119.07(18) . . ?
C13 C12 C14 122.76(18) . . ?
C11 C12 C14 118.16(17) . . ?
C12 C13 C8 120.92(18) . . ?
C17 C14 C15 107.43(17) . . ?
C17 C14 C16 109.67(18) . . ?
C15 C14 C16 109.75(17) . . ?
C17 C14 C12 111.84(17) . . ?
C15 C14 C12 109.74(17) . . ?
C16 C14 C12 108.40(16) . . ?
N2 C19 C20 119.79(19) . . ?
N2 C19 C18 121.30(19) . . ?
C20 C19 C18 118.89(19) . . ?
C19 C20 C21 125.63(19) . . ?
O1 C21 C20 123.0(2) . . ?
O1 C21 C22 119.4(2) . . ?
C20 C21 C22 117.6(2) . . ?
C1 N1 C9 117.93(18) . . ?
C19 N2 C10 132.01(18) . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1959704'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-04-15 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            'C23 H24 Cl4 N2 O Pt'
_chemical_formula_weight         681.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.9467(3)
_cell_length_b                   18.7502(6)
_cell_length_c                   18.4435(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.0770(10)
_cell_angle_gamma                90
_cell_volume                     2365.24(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      28.52

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    6.403
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44379
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5419
_reflns_number_gt                4403
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0268P)²+5.2752P] 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         5419
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.7495(5) 0.4116(2) 0.4705(2) 0.0153(8) Uani 1 1 d . . . . .
H1 H 0.748768 0.368241 0.443760 0.018 Uiso 1 1 calc R U . . .
C2 C 0.7602(6) 0.4083(2) 0.5478(2) 0.0207(9) Uani 1 1 d . . . . .
C3 C 0.7707(7) 0.3415(2) 0.5845(3) 0.0266(10) Uani 1 1 d . . . . .
H3 H 0.771878 0.298570 0.557166 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7791(7) 0.3386(3) 0.6586(3) 0.0304(11) Uani 1 1 d . . . . .
H4 H 0.786479 0.293799 0.682992 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7770(7) 0.4016(3) 0.6987(3) 0.0299(11) Uani 1 1 d . . . . .
H5 H 0.782113 0.399084 0.750479 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7676(7) 0.4673(2) 0.6650(3) 0.0267(10) Uani 1 1 d . . . . .
H6 H 0.766901 0.509605 0.693334 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7591(6) 0.4717(2) 0.5886(2) 0.0202(9) Uani 1 1 d . . . . .
C8 C 0.7500(6) 0.5386(2) 0.5483(2) 0.0204(9) Uani 1 1 d . . . . .
C9 C 0.7428(6) 0.5361(2) 0.4716(2) 0.0195(9) Uani 1 1 d . . . . .
C10 C 0.7371(6) 0.5991(2) 0.4287(2) 0.0207(9) Uani 1 1 d . . . . .
C11 C 0.7415(7) 0.6630(2) 0.4658(3) 0.0278(10) Uani 1 1 d . . . . .
H11 H 0.740602 0.706020 0.438563 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7472(7) 0.6675(2) 0.5425(3) 0.0260(10) Uani 1 1 d . . . . .
C13 C 0.7521(6) 0.6057(2) 0.5826(3) 0.0227(9) Uani 1 1 d . . . . .
H13 H 0.756938 0.608265 0.634327 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7539(8) 0.7414(2) 0.5776(3) 0.0323(11) Uani 1 1 d . . . . .
C15 C 0.7732(9) 0.7383(3) 0.6610(3) 0.0450(14) Uani 1 1 d . . . . .
H15A H 0.654963 0.716924 0.673932 0.067 Uiso 1 1 calc R U . . .
H15B H 0.789865 0.786643 0.681239 0.067 Uiso 1 1 calc R U . . .
H15C H 0.887047 0.709244 0.681436 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9333(10) 0.7812(3) 0.5618(4) 0.0507(16) Uani 1 1 d . . . . .
H16A H 0.935786 0.829279 0.582852 0.076 Uiso 1 1 calc R U . . .
H16B H 0.927869 0.784537 0.508497 0.076 Uiso 1 1 calc R U . . .
H16C H 1.051693 0.755407 0.584063 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5666(10) 0.7821(3) 0.5468(4) 0.062(2) Uani 1 1 d . . . . .
H17A H 0.453793 0.756876 0.559671 0.094 Uiso 1 1 calc R U . . .
H17B H 0.552731 0.785413 0.493109 0.094 Uiso 1 1 calc R U . . .
H17C H 0.573389 0.830233 0.567914 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7204(9) 0.7148(3) 0.3150(3) 0.0453(14) Uani 1 1 d . . . . .
H18A H 0.610467 0.724310 0.340459 0.068 Uiso 1 1 calc R U . . .
H18B H 0.701882 0.741200 0.268477 0.068 Uiso 1 1 calc R U . . .
H18C H 0.842491 0.730004 0.346158 0.068 Uiso 1 1 calc R U . . .
C19 C 0.7300(7) 0.6370(3) 0.2998(3) 0.0269(10) Uani 1 1 d . . . . .
C20 C 0.7358(7) 0.6200(3) 0.2262(3) 0.0346(12) Uani 1 1 d . . . . .
H20 H 0.741007 0.660221 0.195303 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7352(7) 0.5554(3) 0.1908(3) 0.0349(12) Uani 1 1 d . . . . .
C22 C 0.7486(9) 0.5527(4) 0.1100(3) 0.0484(15) Uani 1 1 d . . . . .
H22A H 0.856042 0.521095 0.102856 0.073 Uiso 1 1 calc R U . . .
H22B H 0.773007 0.600761 0.092785 0.073 Uiso 1 1 calc R U . . .
H22C H 0.625477 0.534523 0.082008 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3127(9) 0.4185(3) 0.1517(3) 0.0432(13) Uani 1 1 d . . . . .
H23 H 0.422303 0.423494 0.194496 0.052 Uiso 1 1 calc R U . . .
Cl2 Cl 0.7038(2) 0.36261(7) 0.30057(7) 0.0383(3) Uani 1 1 d . . . . .
Cl3 Cl 0.1058(3) 0.38592(10) 0.18342(10) 0.0663(5) Uani 1 1 d . . . . .
Cl4 Cl 0.3852(3) 0.36087(10) 0.08733(10) 0.0732(5) Uani 1 1 d . . . . .
Cl5 Cl 0.2586(3) 0.50261(10) 0.11182(14) 0.0790(6) Uani 1 1 d . . . . .
N1 N 0.7407(5) 0.47176(17) 0.4343(2) 0.0190(7) Uani 1 1 d . . . . .
N2 N 0.7344(5) 0.58647(18) 0.3527(2) 0.0189(7) Uani 1 1 d . . . . .
O1 O 0.7211(6) 0.49421(19) 0.21984(19) 0.0373(8) Uani 1 1 d . . . . .
Pt1 Pt 0.72718(2) 0.48327(2) 0.32694(2) 0.02240(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 1.306(5) . ?
C1 C2 1.416(6) . ?
C1 H1 0.9500 . ?
C2 C7 1.407(6) . ?
C2 C3 1.421(6) . ?
C3 C4 1.358(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.454(6) . ?
C8 C9 1.406(6) . ?
C8 C13 1.408(6) . ?
C9 N1 1.389(5) . ?
C9 C10 1.419(6) . ?
C10 C11 1.378(6) . ?
C10 N2 1.419(6) . ?
C11 C12 1.410(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(6) . ?
C12 C14 1.527(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.521(7) . ?
C14 C16 1.523(8) . ?
C14 C17 1.529(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 C19 1.488(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.357(6) . ?
C19 C20 1.402(7) . ?
C20 C21 1.376(8) . ?
C20 H20 0.9500 . ?
C21 O1 1.278(6) . ?
C21 C22 1.509(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Cl4 1.744(6) . ?
C23 Cl5 1.753(6) . ?
C23 Cl3 1.754(6) . ?
C23 H23 1.0000 . ?
Cl2 Pt1 2.3137(12) . ?
N1 Pt1 1.978(4) . ?
N2 Pt1 1.991(3) . ?
O1 Pt1 1.979(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C7 C2 C1 119.8(4) . . ?
C7 C2 C3 119.6(4) . . ?
C1 C2 C3 120.6(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 119.0(4) . . ?
C6 C7 C8 123.6(4) . . ?
C2 C7 C8 117.3(4) . . ?
C9 C8 C13 118.5(4) . . ?
C9 C8 C7 118.4(4) . . ?
C13 C8 C7 123.1(4) . . ?
N1 C9 C8 121.5(4) . . ?
N1 C9 C10 116.8(4) . . ?
C8 C9 C10 121.8(4) . . ?
C11 C10 C9 116.7(4) . . ?
C11 C10 N2 129.2(4) . . ?
C9 C10 N2 114.0(4) . . ?
C10 C11 C12 123.0(4) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C14 122.8(4) . . ?
C11 C12 C14 118.2(4) . . ?
C12 C13 C8 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C16 106.3(5) . . ?
C15 C14 C12 112.6(4) . . ?
C16 C14 C12 109.2(4) . . ?
C15 C14 C17 108.3(5) . . ?
C16 C14 C17 110.9(5) . . ?
C12 C14 C17 109.6(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 122.4(4) . . ?
N2 C19 C18 123.0(4) . . ?
C20 C19 C18 114.6(4) . . ?
C21 C20 C19 131.5(5) . . ?
C21 C20 H20 114.3 . . ?
C19 C20 H20 114.3 . . ?
O1 C21 C20 125.8(5) . . ?
O1 C21 C22 114.0(5) . . ?
C20 C21 C22 120.2(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl4 C23 Cl5 109.7(3) . . ?
Cl4 C23 Cl3 111.2(3) . . ?
Cl5 C23 Cl3 109.0(3) . . ?
Cl4 C23 H23 109.0 . . ?
Cl5 C23 H23 109.0 . . ?
Cl3 C23 H23 109.0 . . ?
C1 N1 C9 120.1(4) . . ?
C1 N1 Pt1 126.5(3) . . ?
C9 N1 Pt1 113.3(3) . . ?
C19 N2 C10 126.0(4) . . ?
C19 N2 Pt1 120.8(3) . . ?
C10 N2 Pt1 113.2(3) . . ?
C21 O1 Pt1 121.5(3) . . ?
N1 Pt1 O1 178.49(15) . . ?
N1 Pt1 N2 82.68(14) . . ?
O1 Pt1 N2 97.61(15) . . ?
N1 Pt1 Cl2 95.34(10) . . ?
O1 Pt1 Cl2 84.44(11) . . ?
N2 Pt1 Cl2 176.70(11) . . ?

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
C1 H1 Cl2 0.95 2.61 3.227(4) 123.3 .
C18 H18B Cl2 0.98 2.74 3.592(5) 145.2 2_655
C22 H22A Cl5 0.98 2.79 3.660(6) 147.7 1_655
C22 H22C Cl5 0.98 2.77 3.537(7) 136.1 .
C23 H23 Cl2 1.00 2.76 3.661(6) 150.2 .
C23 H23 O1 1.00 2.44 3.224(7) 135.0 .

_refine_diff_density_max         1.442
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.132

