# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_temp
_database_code_depnum_ccdc_archive 'CCDC 2381822'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H25 N3 O2 Pt, C H2 Cl2'
_chemical_formula_sum            'C37 H27 Cl2 N3 O2 Pt'
_chemical_formula_weight         811.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0044 0.0021 '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 0.0083 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0143 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.1131 10.1906 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1784 0.2028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.721(7)
_cell_length_b                   12.828(7)
_cell_length_c                   12.984(7)
_cell_angle_alpha                71.794(12)
_cell_angle_beta                 87.54(2)
_cell_angle_gamma                81.166(11)
_cell_volume                     1519.8(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    18108
_cell_measurement_theta_min      1.883
_cell_measurement_theta_max      32.317

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.539
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.8105
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            18108
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         32.317
_diffrn_reflns_theta_full        29.098
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6690
_reflns_number_gt                6225
_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       ?
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXL-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0418P)²+4.8510P] 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         6690
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.1551(8) 0.4240(7) 0.0790(7) 0.0419(19) Uani 1 1 d . . . . .
H1 H 0.0766 0.3896 0.0747 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2120(8) 0.4965(8) -0.0046(7) 0.0405(19) Uani 1 1 d . . . . .
H2 H 0.1801 0.5227 -0.0777 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3274(8) 0.5267(7) 0.0362(6) 0.0373(16) Uani 1 1 d . . . . .
H3 H 0.3877 0.5762 -0.0042 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3360(7) 0.4704(6) 0.1463(6) 0.0306(14) Uani 1 1 d . . . . .
C5 C 0.4296(6) 0.4666(5) 0.2308(5) 0.0235(13) Uani 1 1 d . . . . .
C6 C 0.5289(6) 0.5382(5) 0.2087(5) 0.0245(13) Uani 1 1 d . . . . .
H6 H 0.5356 0.5827 0.1354 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6199(6) 0.5517(5) 0.2828(5) 0.0244(13) Uani 1 1 d . . . . .
C8 C 0.7045(6) 0.6385(5) 0.2487(5) 0.0249(13) Uani 1 1 d . . . . .
C9 C 0.7409(8) 0.7065(6) 0.1490(6) 0.0356(16) Uani 1 1 d . . . . .
H9 H 0.7127 0.7062 0.0800 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8275(8) 0.7760(6) 0.1690(6) 0.0330(15) Uani 1 1 d . . . . .
H10 H 0.8682 0.8318 0.1156 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8432(7) 0.7500(6) 0.2778(6) 0.0308(14) Uani 1 1 d . . . . .
H11 H 0.8963 0.7844 0.3140 0.037 Uiso 1 1 calc R U . . .
N1 N 0.2287(6) 0.4086(6) 0.1696(6) 0.0357(14) Uani 1 1 d . . . . .
H1A H 0.2105 0.3652 0.2344 0.043 Uiso 1 1 calc R U . . .
N2 N 0.7702(6) 0.6670(5) 0.3251(5) 0.0278(12) Uani 1 1 d . . . . .
H2A H 0.7651 0.6352 0.3956 0.033 Uiso 1 1 calc R U . . .
O1 O 0.4095(5) 0.3942(4) 0.3226(4) 0.0275(10) Uani 1 1 d . . . . .
O2 O 0.6327(5) 0.4918(4) 0.3832(4) 0.0277(10) Uani 1 1 d . . . . .
Pt1 Pt 0.52996(2) 0.35708(2) 0.45349(2) 0.02117(11) Uani 1 1 d . . . . .
C12 C 0.4553(7) 0.2201(6) 0.5255(6) 0.0254(13) Uani 1 1 d . . . . .
C13 C 0.3463(6) 0.1805(6) 0.4856(6) 0.0269(13) Uani 1 1 d . . . . .
H13 H 0.2993 0.2243 0.4202 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3097(7) 0.0806(6) 0.5407(6) 0.0304(15) Uani 1 1 d . . . . .
H14 H 0.2290 0.0599 0.5183 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3876(7) 0.0053(5) 0.6314(6) 0.0278(13) Uani 1 1 d . . . . .
C16 C 0.3581(7) -0.1030(6) 0.6801(6) 0.0310(15) Uani 1 1 d . . . . .
H16 H 0.2775 -0.1245 0.6585 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4437(8) -0.1779(6) 0.7580(6) 0.0340(16) Uani 1 1 d . . . . .
H17 H 0.4195 -0.2493 0.7938 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5666(8) -0.1494(6) 0.7851(6) 0.0297(15) Uani 1 1 d . . . . .
H18 H 0.6284 -0.2037 0.8361 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6011(7) -0.0442(5) 0.7396(6) 0.0264(13) Uani 1 1 d . . . . .
C20 C 0.5041(7) 0.0408(5) 0.6687(5) 0.0244(13) Uani 1 1 d . . . . .
C21 C 0.5197(6) 0.1563(5) 0.6235(5) 0.0237(12) Uani 1 1 d . . . . .
C22 C 0.7462(7) -0.0270(5) 0.7551(5) 0.0240(12) Uani 1 1 d . . . . .
C23 C 0.8111(7) -0.0689(6) 0.8559(6) 0.0298(14) Uani 1 1 d . . . . .
H23 H 0.7613 -0.1068 0.9172 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9488(7) -0.0559(6) 0.8681(6) 0.0340(15) Uani 1 1 d . . . . .
H24 H 0.9917 -0.0842 0.9377 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0228(7) -0.0021(6) 0.7796(6) 0.0327(15) Uani 1 1 d . . . . .
H25 H 1.1167 0.0065 0.7877 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9591(7) 0.0392(6) 0.6787(6) 0.0302(14) Uani 1 1 d . . . . .
H26 H 1.0095 0.0761 0.6173 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8227(7) 0.0272(5) 0.6670(5) 0.0247(13) Uani 1 1 d . . . . .
H27 H 0.7802 0.0564 0.5973 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6046(6) 0.2173(5) 0.6663(5) 0.0207(12) Uani 1 1 d . . . . .
C29 C 0.6404(6) 0.1980(5) 0.7774(5) 0.0221(12) Uani 1 1 d . . . . .
C30 C 0.5711(7) 0.1301(5) 0.8639(5) 0.0252(13) Uani 1 1 d . . . . .
H30 H 0.5000 0.0930 0.8498 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6066(7) 0.1174(6) 0.9692(6) 0.0309(15) Uani 1 1 d . . . . .
H31 H 0.5572 0.0738 1.0275 0.037 Uiso 1 1 calc R U . . .
C32 C 0.7146(8) 0.1680(6) 0.9913(6) 0.0306(14) Uani 1 1 d . . . . .
H32 H 0.7413 0.1550 1.0643 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7819(7) 0.2359(6) 0.9091(6) 0.0295(14) Uani 1 1 d . . . . .
H33 H 0.8554 0.2696 0.9251 0.035 Uiso 1 1 calc R U . . .
C34 C 0.7429(7) 0.2562(5) 0.8006(5) 0.0238(12) Uani 1 1 d . . . . .
C35 C 0.7903(7) 0.3402(5) 0.7124(5) 0.0234(13) Uani 1 1 d . . . . .
H35 H 0.8640 0.3766 0.7231 0.028 Uiso 1 1 calc R U . . .
C36 C 0.7309(6) 0.3683(5) 0.6139(5) 0.0225(12) Uani 1 1 d . . . . .
H36 H 0.7540 0.4316 0.5587 0.027 Uiso 1 1 calc R U . . .
N3 N 0.6367(5) 0.3074(5) 0.5904(4) 0.0214(11) Uani 1 1 d . . . . .
C37 C 0.9132(12) 0.3429(12) 0.3650(15) 0.094(5) Uani 1 1 d . . . . .
H37 H 0.8418 0.3164 0.4196 0.113 Uiso 1 1 calc R U . . .
H37A H 0.8646 0.3989 0.3014 0.113 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9950(2) 0.2336(2) 0.3260(2) 0.0592(6) Uani 1 1 d . . . . .
Cl2 Cl 1.0264(2) 0.40672(18) 0.41991(19) 0.0470(5) 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 1.349(10) . ?
C1 C2 1.351(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(11) . ?
C3 H3 0.9500 . ?
C4 N1 1.373(10) . ?
C4 C5 1.440(9) . ?
C5 O1 1.290(8) . ?
C5 C6 1.394(9) . ?
C6 C7 1.401(9) . ?
C6 H6 0.9500 . ?
C7 O2 1.290(8) . ?
C7 C8 1.433(9) . ?
C8 N2 1.370(9) . ?
C8 C9 1.383(10) . ?
C9 C10 1.402(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.356(10) . ?
C10 H10 0.9500 . ?
C11 N2 1.343(9) . ?
C11 H11 0.9500 . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
O1 Pt1 1.995(5) . ?
O2 Pt1 2.069(5) . ?
Pt1 C12 1.948(7) . ?
Pt1 N3 1.972(6) . ?
C12 C21 1.393(10) . ?
C12 C13 1.424(9) . ?
C13 C14 1.351(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(10) . ?
C15 C20 1.439(9) . ?
C16 C17 1.363(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.433(9) . ?
C19 C22 1.492(9) . ?
C20 C21 1.442(9) . ?
C21 C28 1.453(9) . ?
C22 C23 1.388(10) . ?
C22 C27 1.391(9) . ?
C23 C24 1.396(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N3 1.334(8) . ?
C28 C29 1.434(9) . ?
C29 C30 1.407(9) . ?
C29 C34 1.427(9) . ?
C30 C31 1.378(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.364(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.408(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.422(9) . ?
C35 C36 1.346(9) . ?
C35 H35 0.9500 . ?
C36 N3 1.390(8) . ?
C36 H36 0.9500 . ?
C37 Cl1 1.709(10) . ?
C37 Cl2 1.761(11) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?

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 108.5(7) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
C1 C2 C3 107.7(7) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C4 C3 C2 107.1(8) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N1 C4 C3 106.5(7) . . ?
N1 C4 C5 120.2(7) . . ?
C3 C4 C5 133.3(7) . . ?
O1 C5 C6 126.6(6) . . ?
O1 C5 C4 113.7(6) . . ?
C6 C5 C4 119.6(6) . . ?
C5 C6 C7 127.1(6) . . ?
C5 C6 H6 116.5 . . ?
C7 C6 H6 116.5 . . ?
O2 C7 C6 124.5(6) . . ?
O2 C7 C8 115.8(6) . . ?
C6 C7 C8 119.7(6) . . ?
N2 C8 C9 106.3(6) . . ?
N2 C8 C7 119.4(6) . . ?
C9 C8 C7 134.2(7) . . ?
C8 C9 C10 107.0(7) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
C11 C10 C9 108.3(6) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
N2 C11 C10 107.7(6) . . ?
N2 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
C1 N1 C4 110.3(7) . . ?
C1 N1 H1A 124.9 . . ?
C4 N1 H1A 124.9 . . ?
C11 N2 C8 110.7(6) . . ?
C11 N2 H2A 124.6 . . ?
C8 N2 H2A 124.6 . . ?
C5 O1 Pt1 124.6(4) . . ?
C7 O2 Pt1 124.4(4) . . ?
C12 Pt1 N3 80.3(3) . . ?
C12 Pt1 O1 93.5(3) . . ?
N3 Pt1 O1 173.73(19) . . ?
C12 Pt1 O2 173.1(2) . . ?
N3 Pt1 O2 94.7(2) . . ?
O1 Pt1 O2 91.6(2) . . ?
C21 C12 C13 119.0(6) . . ?
C21 C12 Pt1 115.0(5) . . ?
C13 C12 Pt1 126.0(5) . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 122.4(6) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 121.8(7) . . ?
C16 C15 C20 120.0(6) . . ?
C14 C15 C20 118.1(6) . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 C22 118.0(6) . . ?
C20 C19 C22 121.9(6) . . ?
C19 C20 C15 116.6(6) . . ?
C19 C20 C21 126.0(6) . . ?
C15 C20 C21 117.1(6) . . ?
C12 C21 C20 120.3(6) . . ?
C12 C21 C28 112.7(6) . . ?
C20 C21 C28 126.9(6) . . ?
C23 C22 C27 118.1(6) . . ?
C23 C22 C19 121.4(6) . . ?
C27 C22 C19 120.4(6) . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.2(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.4(7) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 121.3(6) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
N3 C28 C29 119.7(6) . . ?
N3 C28 C21 112.2(6) . . ?
C29 C28 C21 127.7(6) . . ?
C30 C29 C34 119.0(6) . . ?
C30 C29 C28 122.3(6) . . ?
C34 C29 C28 118.6(6) . . ?
C31 C30 C29 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.8(6) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.2(7) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 123.3(6) . . ?
C33 C34 C29 119.2(6) . . ?
C35 C34 C29 117.2(6) . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 N3 122.0(6) . . ?
C35 C36 H36 119.0 . . ?
N3 C36 H36 119.0 . . ?
C28 N3 C36 119.9(5) . . ?
C28 N3 Pt1 117.0(4) . . ?
C36 N3 Pt1 122.8(4) . . ?
Cl1 C37 Cl2 113.8(6) . . ?
Cl1 C37 H37 108.8 . . ?
Cl2 C37 H37 108.8 . . ?
Cl1 C37 H37A 108.8 . . ?
Cl2 C37 H37A 108.8 . . ?
H37 C37 H37A 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C3 C4 N1 0.1(8) . . . . ?
C2 C3 C4 C5 180.0(7) . . . . ?
N1 C4 C5 O1 6.2(9) . . . . ?
C3 C4 C5 O1 -173.6(7) . . . . ?
N1 C4 C5 C6 -173.3(6) . . . . ?
C3 C4 C5 C6 6.9(11) . . . . ?
O1 C5 C6 C7 -4.9(11) . . . . ?
C4 C5 C6 C7 174.5(6) . . . . ?
C5 C6 C7 O2 6.0(10) . . . . ?
C5 C6 C7 C8 -172.6(6) . . . . ?
O2 C7 C8 N2 -12.7(8) . . . . ?
C6 C7 C8 N2 166.0(6) . . . . ?
O2 C7 C8 C9 166.5(7) . . . . ?
C6 C7 C8 C9 -14.7(11) . . . . ?
N2 C8 C9 C10 -0.8(8) . . . . ?
C7 C8 C9 C10 179.9(7) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 N2 0.3(8) . . . . ?
C2 C1 N1 C4 -0.6(9) . . . . ?
C3 C4 N1 C1 0.3(8) . . . . ?
C5 C4 N1 C1 -179.6(6) . . . . ?
C10 C11 N2 C8 -0.8(8) . . . . ?
C9 C8 N2 C11 1.0(8) . . . . ?
C7 C8 N2 C11 -179.5(6) . . . . ?
C6 C5 O1 Pt1 -6.2(9) . . . . ?
C4 C5 O1 Pt1 174.4(4) . . . . ?
C6 C7 O2 Pt1 3.8(9) . . . . ?
C8 C7 O2 Pt1 -177.5(4) . . . . ?
C21 C12 C13 C14 -2.1(10) . . . . ?
Pt1 C12 C13 C14 176.1(5) . . . . ?
C12 C13 C14 C15 -8.2(10) . . . . ?
C13 C14 C15 C16 -172.5(6) . . . . ?
C13 C14 C15 C20 3.9(10) . . . . ?
C14 C15 C16 C17 172.1(7) . . . . ?
C20 C15 C16 C17 -4.2(10) . . . . ?
C15 C16 C17 C18 -4.2(11) . . . . ?
C16 C17 C18 C19 4.0(11) . . . . ?
C17 C18 C19 C20 4.6(10) . . . . ?
C17 C18 C19 C22 -167.6(6) . . . . ?
C18 C19 C20 C15 -12.5(9) . . . . ?
C22 C19 C20 C15 159.4(6) . . . . ?
C18 C19 C20 C21 173.9(6) . . . . ?
C22 C19 C20 C21 -14.2(10) . . . . ?
C16 C15 C20 C19 12.3(9) . . . . ?
C14 C15 C20 C19 -164.2(6) . . . . ?
C16 C15 C20 C21 -173.4(6) . . . . ?
C14 C15 C20 C21 10.1(9) . . . . ?
C13 C12 C21 C20 16.6(9) . . . . ?
Pt1 C12 C21 C20 -161.8(5) . . . . ?
C13 C12 C21 C28 -166.5(6) . . . . ?
Pt1 C12 C21 C28 15.0(7) . . . . ?
C19 C20 C21 C12 153.3(6) . . . . ?
C15 C20 C21 C12 -20.4(9) . . . . ?
C19 C20 C21 C28 -23.1(10) . . . . ?
C15 C20 C21 C28 163.2(6) . . . . ?
C18 C19 C22 C23 -46.3(9) . . . . ?
C20 C19 C22 C23 141.7(7) . . . . ?
C18 C19 C22 C27 130.6(7) . . . . ?
C20 C19 C22 C27 -41.5(9) . . . . ?
C27 C22 C23 C24 0.6(10) . . . . ?
C19 C22 C23 C24 177.5(6) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
C23 C24 C25 C26 0.3(11) . . . . ?
C24 C25 C26 C27 0.3(10) . . . . ?
C25 C26 C27 C22 -0.4(10) . . . . ?
C23 C22 C27 C26 0.0(9) . . . . ?
C19 C22 C27 C26 -176.9(6) . . . . ?
C12 C21 C28 N3 -18.8(8) . . . . ?
C20 C21 C28 N3 157.8(6) . . . . ?
C12 C21 C28 C29 153.6(6) . . . . ?
C20 C21 C28 C29 -29.8(10) . . . . ?
N3 C28 C29 C30 157.5(6) . . . . ?
C21 C28 C29 C30 -14.4(10) . . . . ?
N3 C28 C29 C34 -17.9(9) . . . . ?
C21 C28 C29 C34 170.2(6) . . . . ?
C34 C29 C30 C31 -2.5(9) . . . . ?
C28 C29 C30 C31 -177.8(6) . . . . ?
C29 C30 C31 C32 -2.4(10) . . . . ?
C30 C31 C32 C33 3.6(10) . . . . ?
C31 C32 C33 C34 0.3(11) . . . . ?
C32 C33 C34 C35 168.5(6) . . . . ?
C32 C33 C34 C29 -5.1(10) . . . . ?
C30 C29 C34 C33 6.2(9) . . . . ?
C28 C29 C34 C33 -178.3(6) . . . . ?
C30 C29 C34 C35 -167.8(6) . . . . ?
C28 C29 C34 C35 7.7(9) . . . . ?
C33 C34 C35 C36 -168.4(6) . . . . ?
C29 C34 C35 C36 5.4(9) . . . . ?
C34 C35 C36 N3 -9.2(9) . . . . ?
C29 C28 N3 C36 14.6(8) . . . . ?
C21 C28 N3 C36 -172.3(5) . . . . ?
C29 C28 N3 Pt1 -158.7(4) . . . . ?
C21 C28 N3 Pt1 14.4(7) . . . . ?
C35 C36 N3 C28 -1.0(9) . . . . ?
C35 C36 N3 Pt1 171.8(5) . . . . ?

_refine_diff_density_max         3.235
_refine_diff_density_min         -3.052
_refine_diff_density_rms         0.252



####################################################################### 
# 
# 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_mk-3-1
_database_code_depnum_ccdc_archive 'CCDC 2381823'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_vrf_PLAT974_mk-3-1              
;
PROBLEM: 
Check Calcd Negative Resid. Density on Pt1 -3.06 eA-3

RESPONSE: The large peaks around Pt atom are the ghost peak 
derived from the ripple of fourier series truncation error.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 N3 O2 Pt, C28 H30 N3, Cl, C6 H14'
_chemical_formula_sum            'C64 H65 Cl N6 O2 Pt'
_chemical_formula_weight         1180.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 0.0022 '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 0.1650 0.2063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.0585 10.3554 '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                   7.925(8)
_cell_length_b                   19.815(13)
_cell_length_c                   32.173(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.72(7)
_cell_angle_gamma                90
_cell_volume                     5027(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    52646
_cell_measurement_theta_min      1.378
_cell_measurement_theta_max      28.844

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.050
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.8105
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            52646
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.378
_diffrn_reflns_theta_max         28.844
_diffrn_reflns_theta_full        28.844
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8882
_reflns_number_gt                7679
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.500 0.000 335 100 ' '
2 -0.001 1.000 0.500 335 100 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 1 n-hexane molecules which have been treated
 as a diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;


_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0421P)²+0.9694P] 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         8882
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.005
_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 0.3267(4) 0.5512(2) 0.66317(12) 0.0336(8) Uani 1 1 d . . . . .
H1 H 0.3535 0.5549 0.6925 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3156(5) 0.60782(19) 0.63980(13) 0.0360(9) Uani 1 1 d . . . . .
H2 H 0.3435 0.6502 0.6524 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2624(5) 0.60416(19) 0.59653(13) 0.0360(9) Uani 1 1 d . . . . .
C4 C 0.2239(5) 0.6630(2) 0.57269(13) 0.0426(10) Uani 1 1 d . . . . .
H4 H 0.2487 0.7060 0.5848 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1523(6) 0.6588(2) 0.53285(14) 0.0470(10) Uani 1 1 d . . . . .
H5 H 0.1253 0.6989 0.5174 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1178(6) 0.5961(2) 0.51425(14) 0.0452(10) Uani 1 1 d . . . . .
H6 H 0.0637 0.5938 0.4866 0.054 Uiso 1 1 calc R U . . .
C7 C 0.1613(5) 0.5381(2) 0.53559(12) 0.0409(9) Uani 1 1 d . . . . .
H7 H 0.1393 0.4958 0.5222 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2391(4) 0.5395(2) 0.57746(12) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.2745(4) 0.4804(2) 0.60240(11) 0.0333(8) Uani 1 1 d . . . . .
C10 C 0.2572(5) 0.4097(2) 0.58968(13) 0.0356(9) Uani 1 1 d . . . . .
C11 C 0.2922(5) 0.3808(2) 0.55065(13) 0.0400(9) Uani 1 1 d . . . . .
C12 C 0.3825(6) 0.4154(2) 0.52114(13) 0.0426(10) Uani 1 1 d . . . . .
H12 H 0.4152 0.4610 0.5260 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4228(6) 0.3835(2) 0.48587(14) 0.0493(11) Uani 1 1 d . . . . .
H13 H 0.4846 0.4070 0.4666 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3741(6) 0.3166(3) 0.47778(13) 0.0529(12) Uani 1 1 d . . . . .
H14 H 0.3999 0.2957 0.4526 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2908(6) 0.2814(2) 0.50535(13) 0.0509(11) Uani 1 1 d . . . . .
H15 H 0.2590 0.2359 0.4995 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2506(5) 0.3122(2) 0.54303(13) 0.0448(10) Uani 1 1 d . . . . .
C17 C 0.1822(5) 0.2740(2) 0.57436(13) 0.0464(10) Uani 1 1 d . . . . .
H17 H 0.1415 0.2295 0.5685 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1747(5) 0.3008(2) 0.61282(13) 0.0422(9) Uani 1 1 d . . . . .
H18 H 0.1402 0.2734 0.6347 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2165(4) 0.36769(18) 0.62077(11) 0.0292(7) Uani 1 1 d . . . . .
N1 N 0.3002(4) 0.48726(19) 0.64560(10) 0.0416(8) Uani 1 1 d . . . . .
Pt1 Pt 0.24180(2) 0.40706(2) 0.67739(2) 0.03169(7) Uani 1 1 d . . . . .
O1 O 0.2824(3) 0.45480(14) 0.73332(8) 0.0378(6) Uani 1 1 d . . . . .
C20 C 0.2322(5) 0.4309(2) 0.76734(13) 0.0370(9) Uani 1 1 d . . . . .
C21 C 0.2736(5) 0.4738(2) 0.80373(12) 0.0367(9) Uani 1 1 d . . . . .
C22 C 0.3643(5) 0.5337(2) 0.80654(13) 0.0456(10) Uani 1 1 d . . . . .
H22 H 0.4058 0.5574 0.7840 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3836(5) 0.5530(2) 0.84858(14) 0.0500(11) Uani 1 1 d . . . . .
H23 H 0.4401 0.5922 0.8598 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3063(6) 0.5051(3) 0.87042(14) 0.0517(11) Uani 1 1 d . . . . .
H24 H 0.2997 0.5051 0.8997 0.062 Uiso 1 1 calc R U . . .
N2 N 0.2402(4) 0.4574(2) 0.84325(11) 0.0445(8) Uani 1 1 d . . . . .
H2A H 0.1842 0.4214 0.8501 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1479(5) 0.3699(2) 0.77102(12) 0.0367(9) Uani 1 1 d . . . . .
H25 H 0.1115 0.3607 0.7977 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1104(4) 0.3212(2) 0.74095(12) 0.0362(9) Uani 1 1 d . . . . .
C27 C 0.0204(4) 0.2595(2) 0.75029(12) 0.0373(9) Uani 1 1 d . . . . .
C28 C -0.0333(5) 0.2076(2) 0.72498(13) 0.0407(9) Uani 1 1 d . . . . .
H28 H -0.0185 0.2039 0.6961 0.049 Uiso 1 1 calc R U . . .
C29 C -0.1146(5) 0.1603(2) 0.74869(14) 0.0449(10) Uani 1 1 d . . . . .
H29 H -0.1644 0.1188 0.7390 0.054 Uiso 1 1 calc R U . . .
C30 C -0.1081(5) 0.1854(2) 0.78805(14) 0.0448(10) Uani 1 1 d . . . . .
H30 H -0.1536 0.1642 0.8110 0.054 Uiso 1 1 calc R U . . .
N3 N -0.0259(4) 0.24569(18) 0.78942(10) 0.0415(8) Uani 1 1 d . . . . .
H3 H -0.0058 0.2715 0.8116 0.050 Uiso 1 1 calc R U . . .
O2 O 0.1485(3) 0.32332(14) 0.70299(8) 0.0399(6) Uani 1 1 d . . . . .
Cl1 Cl 0.11806(17) 0.31549(8) 0.87623(4) 0.0663(4) Uani 1 1 d . . . . .
N4 N 0.7964(4) 0.43856(17) 0.66704(10) 0.0365(7) Uani 1 1 d . . . . .
C31 C 0.8719(5) 0.4972(2) 0.64730(13) 0.0398(9) Uani 1 1 d . . . . .
H31 H 0.9279 0.4817 0.6229 0.048 Uiso 1 1 calc R U . . .
H31A H 0.9596 0.5178 0.6675 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7412(5) 0.5496(2) 0.63342(12) 0.0362(8) Uani 1 1 d . . . . .
H32 H 0.6779 0.5622 0.6573 0.043 Uiso 1 1 calc R U . . .
H32A H 0.6594 0.5304 0.6113 0.043 Uiso 1 1 calc R U . . .
C33 C 0.8222(6) 0.6118(2) 0.61695(15) 0.0466(11) Uani 1 1 d . . . . .
H33 H 0.8743 0.6004 0.5915 0.070 Uiso 1 1 calc R U . . .
H33A H 0.9093 0.6289 0.6381 0.070 Uiso 1 1 calc R U . . .
H33B H 0.7355 0.6466 0.6106 0.070 Uiso 1 1 calc R U . . .
C34 C 0.7401(5) 0.3845(2) 0.64237(13) 0.0361(9) Uani 1 1 d . . . . .
C35 C 0.7512(6) 0.3831(2) 0.59930(13) 0.0431(10) Uani 1 1 d . . . . .
H35 H 0.7924 0.4213 0.5856 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7026(6) 0.3266(2) 0.57713(13) 0.0473(10) Uani 1 1 d . . . . .
H36 H 0.7145 0.3263 0.5480 0.057 Uiso 1 1 calc R U . . .
C37 C 0.6375(5) 0.2703(2) 0.59432(12) 0.0467(10) Uani 1 1 d . . . . .
H37 H 0.6088 0.2314 0.5778 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6142(5) 0.2716(2) 0.63709(12) 0.0382(9) Uani 1 1 d . . . . .
N5 N 0.5422(4) 0.21757(18) 0.65584(10) 0.0403(8) Uani 1 1 d . . . . .
C39 C 0.5116(6) 0.1543(2) 0.63122(14) 0.0482(10) Uani 1 1 d . . . . .
H39 H 0.4642 0.1658 0.6025 0.058 Uiso 1 1 calc R U . . .
H39A H 0.4267 0.1265 0.6440 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6712(6) 0.1137(2) 0.62935(15) 0.0476(11) Uani 1 1 d . . . . .
H40 H 0.7209 0.1033 0.6581 0.057 Uiso 1 1 calc R U . . .
H40A H 0.7547 0.1407 0.6156 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6357(7) 0.0481(3) 0.60536(16) 0.0652(13) Uani 1 1 d . . . . .
H41 H 0.5798 0.0581 0.5775 0.098 Uiso 1 1 calc R U . . .
H41A H 0.5617 0.0194 0.6205 0.098 Uiso 1 1 calc R U . . .
H41B H 0.7428 0.0245 0.6027 0.098 Uiso 1 1 calc R U . . .
C42 C 0.5124(4) 0.2190(2) 0.69769(12) 0.0388(9) Uani 1 1 d . . . . .
C43 C 0.5630(4) 0.2760(2) 0.72175(12) 0.0346(8) Uani 1 1 d . . . . .
C44 C 0.6419(4) 0.3306(2) 0.70359(11) 0.0331(8) Uani 1 1 d . . . . .
C45 C 0.6662(4) 0.3285(2) 0.66059(11) 0.0345(8) Uani 1 1 d . . . . .
C46 C 0.4335(5) 0.1656(2) 0.71647(14) 0.0450(10) Uani 1 1 d . . . . .
H46 H 0.4000 0.1261 0.7011 0.054 Uiso 1 1 calc R U . . .
C47 C 0.4056(5) 0.1719(2) 0.75784(14) 0.0491(11) Uani 1 1 d . . . . .
H47 H 0.3491 0.1360 0.7703 0.059 Uiso 1 1 calc R U . . .
C48 C 0.4538(5) 0.2261(2) 0.78214(14) 0.0458(10) Uani 1 1 d . . . . .
H48 H 0.4327 0.2273 0.8107 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5349(4) 0.2801(2) 0.76439(12) 0.0372(9) Uani 1 1 d . . . . .
N6 N 0.5871(4) 0.33683(18) 0.78722(10) 0.0429(8) Uani 1 1 d . . . . .
C50 C 0.5382(6) 0.3440(3) 0.83037(13) 0.0523(12) Uani 1 1 d . . . . .
H50 H 0.4267 0.3222 0.8321 0.063 Uiso 1 1 calc R U . . .
H50A H 0.5266 0.3925 0.8369 0.063 Uiso 1 1 calc R U . . .
C51 C 0.6698(7) 0.3117(3) 0.86266(15) 0.0651(14) Uani 1 1 d . . . . .
H51 H 0.6760 0.2625 0.8578 0.078 Uiso 1 1 calc R U . . .
H51A H 0.7832 0.3314 0.8603 0.078 Uiso 1 1 calc R U . . .
C52 C 0.6143(9) 0.3257(4) 0.90625(15) 0.085(2) Uani 1 1 d . . . . .
H52 H 0.4985 0.3092 0.9076 0.128 Uiso 1 1 calc R U . . .
H52A H 0.6180 0.3744 0.9116 0.128 Uiso 1 1 calc R U . . .
H52B H 0.6912 0.3026 0.9273 0.128 Uiso 1 1 calc R U . . .
C53 C 0.6760(5) 0.3876(2) 0.77112(13) 0.0386(10) Uani 1 1 d . . . . .
C54 C 0.7467(5) 0.4411(2) 0.79544(13) 0.0443(10) Uani 1 1 d . . . . .
H54 H 0.7396 0.4417 0.8247 0.053 Uiso 1 1 calc R U . . .
C55 C 0.8262(5) 0.4926(2) 0.77659(13) 0.0441(10) Uani 1 1 d . . . . .
H55 H 0.8733 0.5286 0.7935 0.053 Uiso 1 1 calc R U . . .
C56 C 0.8410(5) 0.4948(2) 0.73417(13) 0.0429(10) Uani 1 1 d . . . . .
H56 H 0.8923 0.5325 0.7222 0.051 Uiso 1 1 calc R U . . .
C57 C 0.7801(4) 0.4413(2) 0.70941(12) 0.0347(8) Uani 1 1 d . . . . .
C58 C 0.6986(5) 0.3864(2) 0.72770(13) 0.0359(9) 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 C2 1.349(6) . ?
C1 N1 1.394(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.416(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(6) . ?
C3 C8 1.424(6) . ?
C4 C5 1.352(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.366(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.432(6) . ?
C9 N1 1.391(5) . ?
C9 C10 1.462(6) . ?
C10 C19 1.365(5) . ?
C10 C11 1.433(6) . ?
C11 C16 1.415(6) . ?
C11 C12 1.420(6) . ?
C12 C13 1.364(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.352(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(6) . ?
C17 C18 1.354(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9500 . ?
C19 Pt1 1.973(4) . ?
N1 Pt1 1.970(4) . ?
Pt1 O2 2.025(3) . ?
Pt1 O1 2.030(3) . ?
O1 C20 1.291(5) . ?
C20 C25 1.392(6) . ?
C20 C21 1.457(6) . ?
C21 N2 1.364(6) . ?
C21 C22 1.386(6) . ?
C22 C23 1.399(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(7) . ?
C23 H23 0.9500 . ?
C24 N2 1.356(6) . ?
C24 H24 0.9500 . ?
N2 H2A 0.8800 . ?
C25 C26 1.378(6) . ?
C25 H25 0.9500 . ?
C26 O2 1.288(5) . ?
C26 C27 1.462(5) . ?
C27 C28 1.353(6) . ?
C27 N3 1.374(5) . ?
C28 C29 1.406(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.357(6) . ?
C29 H29 0.9500 . ?
C30 N3 1.359(6) . ?
C30 H30 0.9500 . ?
N3 H3 0.8800 . ?
N4 C34 1.380(6) . ?
N4 C57 1.383(5) . ?
N4 C31 1.479(5) . ?
C31 C32 1.502(5) . ?
C31 H31 0.9900 . ?
C31 H31A 0.9900 . ?
C32 C33 1.511(5) . ?
C32 H32 0.9900 . ?
C32 H32A 0.9900 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.398(6) . ?
C34 C45 1.410(6) . ?
C35 C36 1.362(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(6) . ?
C37 H37 0.9500 . ?
C38 N5 1.379(5) . ?
C38 C45 1.397(6) . ?
N5 C42 1.390(5) . ?
N5 C39 1.491(6) . ?
C39 C40 1.505(6) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 C41 1.524(7) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C46 1.396(6) . ?
C42 C43 1.406(6) . ?
C43 C44 1.404(5) . ?
C43 C49 1.414(5) . ?
C44 C58 1.400(6) . ?
C44 C45 1.416(5) . ?
C46 C47 1.376(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.361(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(6) . ?
C48 H48 0.9500 . ?
C49 N6 1.384(6) . ?
N6 C53 1.360(5) . ?
N6 C50 1.485(5) . ?
C50 C51 1.536(6) . ?
C50 H50 0.9900 . ?
C50 H50A 0.9900 . ?
C51 C52 1.536(7) . ?
C51 H51 0.9900 . ?
C51 H51A 0.9900 . ?
C52 H52 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.401(6) . ?
C53 C58 1.426(6) . ?
C54 C55 1.373(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.422(6) . ?

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 122.1(4) . . ?
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 C8 119.8(4) . . ?
C2 C3 C8 118.9(4) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 116.8(4) . . ?
C3 C8 C9 119.0(4) . . ?
C7 C8 C9 123.7(4) . . ?
N1 C9 C8 118.8(4) . . ?
N1 C9 C10 111.9(3) . . ?
C8 C9 C10 128.3(4) . . ?
C19 C10 C11 118.6(4) . . ?
C19 C10 C9 113.7(3) . . ?
C11 C10 C9 127.4(4) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 C10 118.3(4) . . ?
C12 C11 C10 123.2(4) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C11 119.4(4) . . ?
C17 C16 C15 120.9(4) . . ?
C11 C16 C15 119.5(4) . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C10 C19 C18 121.3(4) . . ?
C10 C19 Pt1 115.2(3) . . ?
C18 C19 Pt1 123.3(3) . . ?
C9 N1 C1 119.6(3) . . ?
C9 N1 Pt1 115.0(3) . . ?
C1 N1 Pt1 123.8(3) . . ?
N1 Pt1 C19 81.20(15) . . ?
N1 Pt1 O2 170.60(12) . . ?
C19 Pt1 O2 92.51(13) . . ?
N1 Pt1 O1 93.42(13) . . ?
C19 Pt1 O1 174.27(12) . . ?
O2 Pt1 O1 93.07(11) . . ?
C20 O1 Pt1 123.1(3) . . ?
O1 C20 C25 125.5(4) . . ?
O1 C20 C21 113.9(4) . . ?
C25 C20 C21 120.6(4) . . ?
N2 C21 C22 106.9(4) . . ?
N2 C21 C20 124.2(4) . . ?
C22 C21 C20 128.7(4) . . ?
C21 C22 C23 107.6(4) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
C24 C23 C22 107.3(4) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
N2 C24 C23 108.5(4) . . ?
N2 C24 H24 125.7 . . ?
C23 C24 H24 125.7 . . ?
C24 N2 C21 109.7(4) . . ?
C24 N2 H2A 125.2 . . ?
C21 N2 H2A 125.2 . . ?
C26 C25 C20 128.3(4) . . ?
C26 C25 H25 115.8 . . ?
C20 C25 H25 115.8 . . ?
O2 C26 C25 126.1(4) . . ?
O2 C26 C27 112.8(4) . . ?
C25 C26 C27 121.1(3) . . ?
C28 C27 N3 107.6(4) . . ?
C28 C27 C26 130.0(4) . . ?
N3 C27 C26 122.4(4) . . ?
C27 C28 C29 108.3(4) . . ?
C27 C28 H28 125.8 . . ?
C29 C28 H28 125.8 . . ?
C30 C29 C28 106.5(4) . . ?
C30 C29 H29 126.7 . . ?
C28 C29 H29 126.7 . . ?
C29 C30 N3 109.1(4) . . ?
C29 C30 H30 125.5 . . ?
N3 C30 H30 125.5 . . ?
C30 N3 C27 108.5(4) . . ?
C30 N3 H3 125.8 . . ?
C27 N3 H3 125.8 . . ?
C26 O2 Pt1 122.8(3) . . ?
C34 N4 C57 122.7(3) . . ?
C34 N4 C31 119.0(3) . . ?
C57 N4 C31 118.3(3) . . ?
N4 C31 C32 111.9(3) . . ?
N4 C31 H31 109.2 . . ?
C32 C31 H31 109.2 . . ?
N4 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
H31 C31 H31A 107.9 . . ?
C31 C32 C33 111.3(3) . . ?
C31 C32 H32 109.4 . . ?
C33 C32 H32 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
H32 C32 H32A 108.0 . . ?
C32 C33 H33 109.5 . . ?
C32 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C34 C35 122.5(4) . . ?
N4 C34 C45 119.7(4) . . ?
C35 C34 C45 117.8(4) . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 123.8(4) . . ?
C35 C36 H36 118.1 . . ?
C37 C36 H36 118.1 . . ?
C36 C37 C38 118.2(4) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
N5 C38 C45 120.2(3) . . ?
N5 C38 C37 120.9(4) . . ?
C45 C38 C37 118.9(4) . . ?
C38 N5 C42 121.7(4) . . ?
C38 N5 C39 118.2(3) . . ?
C42 N5 C39 119.8(3) . . ?
N5 C39 C40 112.2(4) . . ?
N5 C39 H39 109.2 . . ?
C40 C39 H39 109.2 . . ?
N5 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
H39 C39 H39A 107.9 . . ?
C39 C40 C41 111.3(4) . . ?
C39 C40 H40 109.4 . . ?
C41 C40 H40 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
H40 C40 H40A 108.0 . . ?
C40 C41 H41 109.5 . . ?
C40 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N5 C42 C46 122.1(4) . . ?
N5 C42 C43 118.8(4) . . ?
C46 C42 C43 119.1(4) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 C49 118.7(4) . . ?
C42 C43 C49 121.0(4) . . ?
C58 C44 C43 120.6(4) . . ?
C58 C44 C45 119.8(4) . . ?
C43 C44 C45 119.6(4) . . ?
C38 C45 C34 121.6(3) . . ?
C38 C45 C44 119.4(4) . . ?
C34 C45 C44 119.1(4) . . ?
C47 C46 C42 118.2(4) . . ?
C47 C46 H46 120.9 . . ?
C42 C46 H46 120.9 . . ?
C48 C47 C46 124.3(4) . . ?
C48 C47 H47 117.8 . . ?
C46 C47 H47 117.8 . . ?
C47 C48 C49 118.9(4) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
N6 C49 C48 122.0(4) . . ?
N6 C49 C43 119.6(4) . . ?
C48 C49 C43 118.4(4) . . ?
C53 N6 C49 122.6(3) . . ?
C53 N6 C50 118.6(4) . . ?
C49 N6 C50 118.8(4) . . ?
N6 C50 C51 111.7(4) . . ?
N6 C50 H50 109.3 . . ?
C51 C50 H50 109.3 . . ?
N6 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
H50 C50 H50A 107.9 . . ?
C52 C51 C50 107.8(4) . . ?
C52 C51 H51 110.1 . . ?
C50 C51 H51 110.1 . . ?
C52 C51 H51A 110.1 . . ?
C50 C51 H51A 110.1 . . ?
H51 C51 H51A 108.5 . . ?
C51 C52 H52 109.5 . . ?
C51 C52 H52A 109.5 . . ?
H52 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N6 C53 C54 122.7(4) . . ?
N6 C53 C58 118.8(4) . . ?
C54 C53 C58 118.5(4) . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 123.2(4) . . ?
C54 C55 H55 118.4 . . ?
C56 C55 H55 118.4 . . ?
C57 C56 C55 119.1(4) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 N4 122.4(4) . . ?
C56 C57 C58 119.6(4) . . ?
N4 C57 C58 118.0(4) . . ?
C44 C58 C57 120.6(4) . . ?
C44 C58 C53 119.4(4) . . ?
C57 C58 C53 120.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 5.2(5) . . . . ?
C1 C2 C3 C4 169.9(4) . . . . ?
C1 C2 C3 C8 -6.8(5) . . . . ?
C2 C3 C4 C5 -171.3(4) . . . . ?
C8 C3 C4 C5 5.4(6) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C4 C5 C6 C7 -2.3(7) . . . . ?
C5 C6 C7 C8 1.5(7) . . . . ?
C4 C3 C8 C7 -6.0(5) . . . . ?
C2 C3 C8 C7 170.8(3) . . . . ?
C4 C3 C8 C9 -178.4(3) . . . . ?
C2 C3 C8 C9 -1.6(5) . . . . ?
C6 C7 C8 C3 2.7(6) . . . . ?
C6 C7 C8 C9 174.6(4) . . . . ?
C3 C8 C9 N1 11.6(5) . . . . ?
C7 C8 C9 N1 -160.2(3) . . . . ?
C3 C8 C9 C10 178.9(3) . . . . ?
C7 C8 C9 C10 7.1(6) . . . . ?
N1 C9 C10 C19 19.4(5) . . . . ?
C8 C9 C10 C19 -148.6(4) . . . . ?
N1 C9 C10 C11 -154.7(4) . . . . ?
C8 C9 C10 C11 37.3(6) . . . . ?
C19 C10 C11 C16 12.5(6) . . . . ?
C9 C10 C11 C16 -173.7(4) . . . . ?
C19 C10 C11 C12 -160.7(4) . . . . ?
C9 C10 C11 C12 13.1(7) . . . . ?
C16 C11 C12 C13 2.0(7) . . . . ?
C10 C11 C12 C13 175.2(4) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C13 C14 C15 -2.1(8) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C12 C11 C16 C17 171.3(4) . . . . ?
C10 C11 C16 C17 -2.3(6) . . . . ?
C12 C11 C16 C15 -3.7(6) . . . . ?
C10 C11 C16 C15 -177.2(4) . . . . ?
C14 C15 C16 C17 -172.3(4) . . . . ?
C14 C15 C16 C11 2.6(7) . . . . ?
C11 C16 C17 C18 -7.3(6) . . . . ?
C15 C16 C17 C18 167.5(4) . . . . ?
C16 C17 C18 C19 6.8(6) . . . . ?
C11 C10 C19 C18 -13.5(6) . . . . ?
C9 C10 C19 C18 171.9(3) . . . . ?
C11 C10 C19 Pt1 161.4(3) . . . . ?
C9 C10 C19 Pt1 -13.3(4) . . . . ?
C17 C18 C19 C10 3.8(6) . . . . ?
C17 C18 C19 Pt1 -170.6(3) . . . . ?
C8 C9 N1 C1 -13.5(5) . . . . ?
C10 C9 N1 C1 177.3(3) . . . . ?
C8 C9 N1 Pt1 152.5(3) . . . . ?
C10 C9 N1 Pt1 -16.8(4) . . . . ?
C2 C1 N1 C9 5.2(5) . . . . ?
C2 C1 N1 Pt1 -159.5(3) . . . . ?
Pt1 O1 C20 C25 1.3(5) . . . . ?
Pt1 O1 C20 C21 -179.5(2) . . . . ?
O1 C20 C21 N2 -176.9(3) . . . . ?
C25 C20 C21 N2 2.4(6) . . . . ?
O1 C20 C21 C22 -3.1(6) . . . . ?
C25 C20 C21 C22 176.1(4) . . . . ?
N2 C21 C22 C23 -0.3(5) . . . . ?
C20 C21 C22 C23 -174.9(4) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 N2 -0.1(5) . . . . ?
C23 C24 N2 C21 0.0(5) . . . . ?
C22 C21 N2 C24 0.2(5) . . . . ?
C20 C21 N2 C24 175.1(4) . . . . ?
O1 C20 C25 C26 4.5(7) . . . . ?
C21 C20 C25 C26 -174.7(4) . . . . ?
C20 C25 C26 O2 0.4(7) . . . . ?
C20 C25 C26 C27 179.9(4) . . . . ?
O2 C26 C27 C28 -3.3(6) . . . . ?
C25 C26 C27 C28 177.1(4) . . . . ?
O2 C26 C27 N3 177.2(3) . . . . ?
C25 C26 C27 N3 -2.3(5) . . . . ?
N3 C27 C28 C29 -0.1(4) . . . . ?
C26 C27 C28 C29 -179.6(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 N3 -0.3(4) . . . . ?
C29 C30 N3 C27 0.2(4) . . . . ?
C28 C27 N3 C30 0.0(4) . . . . ?
C26 C27 N3 C30 179.5(3) . . . . ?
C25 C26 O2 Pt1 -9.8(5) . . . . ?
C27 C26 O2 Pt1 170.7(2) . . . . ?
C34 N4 C31 C32 90.7(4) . . . . ?
C57 N4 C31 C32 -87.2(4) . . . . ?
N4 C31 C32 C33 174.8(3) . . . . ?
C57 N4 C34 C35 177.6(4) . . . . ?
C31 N4 C34 C35 -0.2(6) . . . . ?
C57 N4 C34 C45 -1.6(5) . . . . ?
C31 N4 C34 C45 -179.4(3) . . . . ?
N4 C34 C35 C36 176.1(4) . . . . ?
C45 C34 C35 C36 -4.7(6) . . . . ?
C34 C35 C36 C37 1.9(7) . . . . ?
C35 C36 C37 C38 2.2(7) . . . . ?
C36 C37 C38 N5 177.1(4) . . . . ?
C36 C37 C38 C45 -3.3(6) . . . . ?
C45 C38 N5 C42 2.9(5) . . . . ?
C37 C38 N5 C42 -177.5(4) . . . . ?
C45 C38 N5 C39 -171.3(4) . . . . ?
C37 C38 N5 C39 8.3(5) . . . . ?
C38 N5 C39 C40 78.2(5) . . . . ?
C42 N5 C39 C40 -96.2(4) . . . . ?
N5 C39 C40 C41 178.0(4) . . . . ?
C38 N5 C42 C46 177.4(4) . . . . ?
C39 N5 C42 C46 -8.5(5) . . . . ?
C38 N5 C42 C43 -2.5(5) . . . . ?
C39 N5 C42 C43 171.7(3) . . . . ?
N5 C42 C43 C44 0.2(5) . . . . ?
C46 C42 C43 C44 -179.7(3) . . . . ?
N5 C42 C43 C49 179.7(3) . . . . ?
C46 C42 C43 C49 -0.2(5) . . . . ?
C42 C43 C44 C58 -177.5(3) . . . . ?
C49 C43 C44 C58 2.9(5) . . . . ?
C42 C43 C44 C45 1.7(5) . . . . ?
C49 C43 C44 C45 -177.9(3) . . . . ?
N5 C38 C45 C34 -180.0(3) . . . . ?
C37 C38 C45 C34 0.4(6) . . . . ?
N5 C38 C45 C44 -1.0(5) . . . . ?
C37 C38 C45 C44 179.4(3) . . . . ?
N4 C34 C45 C38 -177.2(3) . . . . ?
C35 C34 C45 C38 3.6(6) . . . . ?
N4 C34 C45 C44 3.8(5) . . . . ?
C35 C34 C45 C44 -175.5(4) . . . . ?
C58 C44 C45 C38 177.9(3) . . . . ?
C43 C44 C45 C38 -1.3(5) . . . . ?
C58 C44 C45 C34 -3.0(5) . . . . ?
C43 C44 C45 C34 177.8(3) . . . . ?
N5 C42 C46 C47 -178.6(4) . . . . ?
C43 C42 C46 C47 1.3(5) . . . . ?
C42 C46 C47 C48 -1.7(6) . . . . ?
C46 C47 C48 C49 1.0(6) . . . . ?
C47 C48 C49 N6 180.0(4) . . . . ?
C47 C48 C49 C43 0.2(6) . . . . ?
C44 C43 C49 N6 -0.8(5) . . . . ?
C42 C43 C49 N6 179.7(3) . . . . ?
C44 C43 C49 C48 179.0(3) . . . . ?
C42 C43 C49 C48 -0.5(5) . . . . ?
C48 C49 N6 C53 175.5(4) . . . . ?
C43 C49 N6 C53 -4.7(5) . . . . ?
C48 C49 N6 C50 -7.1(5) . . . . ?
C43 C49 N6 C50 172.7(3) . . . . ?
C53 N6 C50 C51 -93.2(5) . . . . ?
C49 N6 C50 C51 89.3(5) . . . . ?
N6 C50 C51 C52 176.3(5) . . . . ?
C49 N6 C53 C54 -172.1(4) . . . . ?
C50 N6 C53 C54 10.5(6) . . . . ?
C49 N6 C53 C58 7.8(6) . . . . ?
C50 N6 C53 C58 -169.6(3) . . . . ?
N6 C53 C54 C55 -176.2(4) . . . . ?
C58 C53 C54 C55 3.9(6) . . . . ?
C53 C54 C55 C56 -0.1(6) . . . . ?
C54 C55 C56 C57 -3.0(6) . . . . ?
C55 C56 C57 N4 -177.4(3) . . . . ?
C55 C56 C57 C58 2.1(6) . . . . ?
C34 N4 C57 C56 178.2(4) . . . . ?
C31 N4 C57 C56 -4.0(5) . . . . ?
C34 N4 C57 C58 -1.3(5) . . . . ?
C31 N4 C57 C58 176.5(3) . . . . ?
C43 C44 C58 C57 179.3(3) . . . . ?
C45 C44 C58 C57 0.2(5) . . . . ?
C43 C44 C58 C53 0.1(5) . . . . ?
C45 C44 C58 C53 -179.1(3) . . . . ?
C56 C57 C58 C44 -177.5(3) . . . . ?
N4 C57 C58 C44 2.0(5) . . . . ?
C56 C57 C58 C53 1.7(5) . . . . ?
N4 C57 C58 C53 -178.8(3) . . . . ?
N6 C53 C58 C44 -5.4(6) . . . . ?
C54 C53 C58 C44 174.5(4) . . . . ?
N6 C53 C58 C57 175.4(3) . . . . ?
C54 C53 C58 C57 -4.7(6) . . . . ?

_refine_diff_density_max         1.669
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.088




####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2381824'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_vrf_PLAT972_shelxl              
;
PROBLEM: 
PLAT972_ALERT_2_A Check Calcd Resid. Dens. 1.64Ang From C14	-4.69 eA-3

RESPONSE: The large peaks are the ghost peaks derived from 
the ripple of fourier series truncation error.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66.77 H25 N3 O2 Pt, C28 H30 N3, 2.772(C H2 Cl2), Cl'
_chemical_formula_sum            'C66.77 H60.55 Cl6.55 N6 O2 Pt'
_chemical_formula_weight         1406.13

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/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                   13.9514(15)
_cell_length_b                   14.7192(14)
_cell_length_c                   30.005(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.175(4)
_cell_angle_gamma                90
_cell_volume                     6023.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9381
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.07
_exptl_crystal_description       prism

_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             2834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.671
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            95598
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         25.126
_diffrn_reflns_theta_full        25.126
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10676
_reflns_number_gt                9572
_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 Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_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)+(0.0285P)²+87.1165P] 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         10676
_refine_ls_number_parameters     742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.251
_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
N1 N 0.3148(5) 0.4674(5) 0.9108(2) 0.0251(16) Uani 1 1 d . . . . .
H1 H 0.252037 0.464366 0.911295 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3868(7) 0.4942(7) 0.9462(3) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.378096 0.512885 0.975377 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4742(7) 0.4895(7) 0.9324(3) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.536764 0.504364 0.950337 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4554(7) 0.4590(6) 0.8874(3) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.502359 0.449087 0.869070 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3542(6) 0.4458(6) 0.8744(3) 0.0212(17) Uani 1 1 d . . . . .
C5 C 0.2975(6) 0.4190(6) 0.8302(3) 0.0205(10) Uani 1 1 d . . . . .
C6 C 0.1952(6) 0.4157(6) 0.8226(3) 0.0205(10) Uani 1 1 d . . . . .
H6 H 0.166421 0.434438 0.847092 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1302(6) 0.3875(6) 0.7823(3) 0.0205(10) Uani 1 1 d . . . . .
C8 C 0.0266(6) 0.3764(6) 0.7838(3) 0.0210(16) Uani 1 1 d . . . . .
C9 C -0.0490(6) 0.3474(6) 0.7495(3) 0.0225(18) Uani 1 1 d . . . . .
H9 H -0.044403 0.333109 0.719107 0.027 Uiso 1 1 calc R U . . .
C10 C -0.1347(6) 0.3427(6) 0.7676(3) 0.027(2) Uani 1 1 d . . . . .
H10 H -0.198069 0.324166 0.751823 0.033 Uiso 1 1 calc R U . . .
C11 C -0.1091(6) 0.3697(7) 0.8121(3) 0.033(2) Uani 1 1 d . . . . .
H11 H -0.152321 0.373218 0.832651 0.040 Uiso 1 1 calc R U . . .
N2 N -0.0119(5) 0.3910(6) 0.8224(3) 0.0298(17) Uani 1 1 d . . . . .
H2A H 0.021043 0.410618 0.848969 0.036 Uiso 1 1 calc R U . . .
O1 O 0.1524(4) 0.3667(4) 0.74538(18) 0.0203(12) Uani 1 1 d . . . . .
O2 O 0.3506(4) 0.3991(4) 0.80068(17) 0.0208(12) Uani 1 1 d . . . . .
Pt1 Pt 0.29576(2) 0.37190(2) 0.73498(2) 0.01762(11) Uani 1 1 d . . . . .
C12 C 0.4254(6) 0.3819(6) 0.7195(3) 0.0206(16) Uani 1 1 d . . . . .
C13 C 0.5135(6) 0.4012(5) 0.7489(3) 0.0182(16) Uani 1 1 d . . . . .
H13 H 0.516603 0.403216 0.780833 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5972(6) 0.4178(5) 0.7322(3) 0.0199(17) Uani 1 1 d . . . . .
H14 H 0.658537 0.423206 0.753016 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5934(6) 0.4267(5) 0.6851(3) 0.0201(17) Uani 1 1 d . . . . .
C16 C 0.6769(6) 0.4502(5) 0.6681(3) 0.0216(17) Uani 1 1 d . . . . .
H16 H 0.739125 0.452834 0.688384 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6700(6) 0.4690(6) 0.6234(3) 0.0236(18) Uani 1 1 d . . . . .
H17 H 0.727497 0.480766 0.612122 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5773(6) 0.4710(6) 0.5935(3) 0.0233(18) Uani 1 1 d . . . . .
H18 H 0.572304 0.490752 0.562967 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4932(6) 0.4446(6) 0.6079(3) 0.0212(17) Uani 1 1 d . . . . .
C20 C 0.3971(6) 0.4599(6) 0.5759(3) 0.0209(17) Uani 1 1 d . . . . .
C21 C 0.3828(6) 0.4391(6) 0.5302(3) 0.0232(18) Uani 1 1 d . . . . .
H21 H 0.435361 0.413311 0.518915 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2944(6) 0.4546(6) 0.5003(3) 0.0272(19) Uani 1 1 d . . . . .
H22 H 0.286480 0.438485 0.469063 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2165(6) 0.4942(6) 0.5161(3) 0.030(2) Uani 1 1 d . . . . .
H23 H 0.155307 0.504987 0.495987 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2309(6) 0.5172(6) 0.5619(3) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.178835 0.544083 0.573167 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3201(6) 0.5015(6) 0.5913(3) 0.0225(17) Uani 1 1 d . . . . .
H25 H 0.329039 0.519256 0.622321 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5012(5) 0.4144(5) 0.6536(3) 0.0172(16) Uani 1 1 d . . . . .
C27 C 0.4226(6) 0.3775(6) 0.6722(3) 0.0192(16) Uani 1 1 d . . . . .
C28 C 0.3319(6) 0.3352(6) 0.6468(3) 0.0196(17) Uani 1 1 d . . . . .
C29 C 0.3192(6) 0.2822(6) 0.6063(3) 0.0207(17) Uani 1 1 d . . . . .
C30 C 0.3994(6) 0.2510(6) 0.5876(3) 0.0213(17) Uani 1 1 d . . . . .
H30 H 0.464423 0.267777 0.601676 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3837(6) 0.1975(6) 0.5498(3) 0.0240(18) Uani 1 1 d . . . . .
H31 H 0.438320 0.176837 0.538326 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2879(6) 0.1718(6) 0.5270(3) 0.0250(18) Uani 1 1 d . . . . .
H32 H 0.277785 0.136002 0.500062 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2099(6) 0.2001(6) 0.5449(3) 0.0255(18) Uani 1 1 d . . . . .
H33 H 0.145289 0.184094 0.529773 0.031 Uiso 1 1 calc R U . . .
C34 C 0.2233(6) 0.2521(6) 0.5851(3) 0.0221(17) Uani 1 1 d . . . . .
C35 C 0.1453(6) 0.2721(7) 0.6073(3) 0.029(2) Uani 1 1 d . . . . .
H35 H 0.079545 0.258433 0.592925 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1654(6) 0.3107(6) 0.6490(3) 0.0245(19) Uani 1 1 d . . . . .
H36 H 0.113966 0.317308 0.665066 0.029 Uiso 1 1 calc R U . . .
N3 N 0.2570(5) 0.3407(5) 0.6690(2) 0.0177(14) Uani 1 1 d . . . . .
C37 C 0.2771(7) 0.2276(6) 0.9183(3) 0.0276(19) Uani 1 1 d . . . . .
H37 H 0.241165 0.237848 0.941449 0.033 Uiso 1 1 calc R U . . .
C38 C 0.3784(6) 0.2366(6) 0.9295(3) 0.0242(18) Uani 1 1 d . . . . .
H38 H 0.410746 0.252646 0.959549 0.029 Uiso 1 1 calc R U . . .
C39 C 0.4318(6) 0.2217(6) 0.8958(3) 0.0213(17) Uani 1 1 d . . . . .
N4 N 0.5328(5) 0.2354(5) 0.9045(2) 0.0228(15) Uani 1 1 d . . . . .
C40 C 0.5825(6) 0.2711(6) 0.9490(3) 0.0251(18) Uani 1 1 d . . . . .
H40 H 0.537620 0.312801 0.960566 0.030 Uiso 1 1 calc R U . . .
H40A H 0.640706 0.306514 0.945345 0.030 Uiso 1 1 calc R U . . .
C41 C 0.6148(7) 0.1954(7) 0.9839(3) 0.031(2) Uani 1 1 d . . . . .
H41 H 0.665047 0.157135 0.974135 0.037 Uiso 1 1 calc R U . . .
H41A H 0.557999 0.156441 0.985787 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6574(7) 0.2373(8) 1.0308(3) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.720940 0.265231 1.030455 0.058 Uiso 1 1 calc R U . . .
H42A H 0.665966 0.189662 1.054152 0.058 Uiso 1 1 calc R U . . .
H42B H 0.612267 0.283647 1.037782 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5880(6) 0.2141(6) 0.8723(3) 0.0210(17) Uani 1 1 d . . . . .
C44 C 0.6899(6) 0.2215(6) 0.8820(3) 0.0277(19) Uani 1 1 d . . . . .
H44 H 0.723972 0.241324 0.911195 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7408(6) 0.1996(6) 0.8486(3) 0.0254(19) Uani 1 1 d . . . . .
H45 H 0.810190 0.205191 0.855453 0.030 Uiso 1 1 calc R U . . .
C46 C 0.6949(6) 0.1699(6) 0.8055(3) 0.0241(18) Uani 1 1 d . . . . .
H46 H 0.732694 0.155020 0.783581 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5925(6) 0.1620(6) 0.7943(3) 0.0195(17) Uani 1 1 d . . . . .
N5 N 0.5432(5) 0.1342(5) 0.7523(2) 0.0208(14) Uani 1 1 d . . . . .
C48 C 0.5994(6) 0.1104(5) 0.7172(3) 0.0190(16) Uani 1 1 d . . . . .
H48 H 0.561479 0.066706 0.695248 0.023 Uiso 1 1 calc R U . . .
H48A H 0.662092 0.081281 0.731865 0.023 Uiso 1 1 calc R U . . .
C49 C 0.6199(6) 0.1970(6) 0.6919(3) 0.0229(18) Uani 1 1 d . . . . .
H49 H 0.556968 0.225822 0.677413 0.028 Uiso 1 1 calc R U . . .
H49A H 0.657218 0.240591 0.714086 0.028 Uiso 1 1 calc R U . . .
C50 C 0.6780(7) 0.1758(7) 0.6556(3) 0.035(2) Uani 1 1 d . . . . .
H50 H 0.741050 0.148544 0.669954 0.052 Uiso 1 1 calc R U . . .
H50A H 0.689491 0.232043 0.640044 0.052 Uiso 1 1 calc R U . . .
H50B H 0.640887 0.133158 0.633389 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4414(6) 0.1339(6) 0.7398(3) 0.0209(17) Uani 1 1 d . . . . .
C52 C 0.3900(6) 0.1126(6) 0.6956(3) 0.0229(18) Uani 1 1 d . . . . .
H52 H 0.424355 0.103419 0.671782 0.028 Uiso 1 1 calc R U . . .
C53 C 0.2896(6) 0.1050(6) 0.6870(3) 0.0266(19) Uani 1 1 d . . . . .
H53 H 0.256047 0.089477 0.657011 0.032 Uiso 1 1 calc R U . . .
C54 C 0.2353(6) 0.1190(6) 0.7198(3) 0.0275(19) Uani 1 1 d . . . . .
H54 H 0.166274 0.110544 0.712708 0.033 Uiso 1 1 calc R U . . .
C55 C 0.2824(6) 0.1457(5) 0.7634(3) 0.0201(17) Uani 1 1 d . . . . .
N6 N 0.2314(5) 0.1643(5) 0.7975(2) 0.0222(15) Uani 1 1 d . . . . .
C56 C 0.1235(6) 0.1650(6) 0.7858(3) 0.0236(18) Uani 1 1 d . . . . .
H56 H 0.101554 0.181465 0.753302 0.028 Uiso 1 1 calc R U . . .
H56A H 0.099398 0.212326 0.804179 0.028 Uiso 1 1 calc R U . . .
C57 C 0.0782(6) 0.0747(6) 0.7941(3) 0.0278(19) Uani 1 1 d . . . . .
H57 H 0.106352 0.053928 0.825537 0.033 Uiso 1 1 calc R U . . .
H57A H 0.094260 0.028872 0.772686 0.033 Uiso 1 1 calc R U . . .
C58 C -0.0341(6) 0.0826(7) 0.7876(3) 0.033(2) Uani 1 1 d . . . . .
H58 H -0.050155 0.130535 0.807529 0.050 Uiso 1 1 calc R U . . .
H58A H -0.060981 0.024646 0.795413 0.050 Uiso 1 1 calc R U . . .
H58B H -0.062661 0.097737 0.755770 0.050 Uiso 1 1 calc R U . . .
C59 C 0.2778(6) 0.1877(5) 0.8409(3) 0.0207(17) Uani 1 1 d . . . . .
C60 C 0.2267(6) 0.2046(6) 0.8756(3) 0.0230(18) Uani 1 1 d . . . . .
H60 H 0.157208 0.200033 0.869501 0.028 Uiso 1 1 calc R U . . .
C61 C 0.4353(6) 0.1777(5) 0.8177(3) 0.0190(16) Uani 1 1 d . . . . .
C62 C 0.5389(6) 0.1849(5) 0.8286(3) 0.0194(16) Uani 1 1 d . . . . .
C63 C 0.3863(6) 0.1515(5) 0.7740(3) 0.0191(17) Uani 1 1 d . . . . .
C64 C 0.3822(6) 0.1965(6) 0.8519(3) 0.0188(16) Uani 1 1 d . . . . .
C65 C 0.1050(7) 0.6696(8) 0.8894(3) 0.037(3) Uani 0.942(7) 1 d . . P . .
H65 H 0.073316 0.649523 0.914306 0.044 Uiso 0.942(7) 1 calc R U P . .
H65A H 0.172672 0.645193 0.895681 0.044 Uiso 0.942(7) 1 calc R U P . .
Cl1 Cl 0.0396(2) 0.6257(2) 0.83730(9) 0.0506(9) Uani 0.942(7) 1 d . . P . .
Cl2 Cl 0.10939(18) 0.7883(2) 0.88864(9) 0.0434(8) Uani 0.942(7) 1 d . . P . .
C66 C 0.0513(8) 0.3238(9) 0.4623(4) 0.037(3) Uani 0.900(8) 1 d . . P . .
H66A H 0.036978 0.259308 0.454196 0.045 Uiso 0.900(8) 1 calc R U P . .
H66B H 0.122860 0.329994 0.473799 0.045 Uiso 0.900(8) 1 calc R U P . .
Cl3 Cl 0.0146(2) 0.3920(3) 0.41309(10) 0.0566(12) Uani 0.900(8) 1 d . . P . .
Cl4 Cl -0.01029(19) 0.35585(19) 0.50518(9) 0.0365(8) Uani 0.900(8) 1 d . . P .
.
C67 C -0.1298(8) 0.0429(8) 0.4621(3) 0.036(2) Uani 0.930(8) 1 d . . P . .
H67 H -0.072082 0.027566 0.449225 0.043 Uiso 0.930(8) 1 calc R U P . .
H67A H -0.134092 -0.002086 0.486168 0.043 Uiso 0.930(8) 1 calc R U P . .
Cl5 Cl -0.2374(2) 0.0381(2) 0.41872(9) 0.0451(9) Uani 0.930(8) 1 d . . P . .
Cl6 Cl -0.1157(2) 0.1535(2) 0.48605(10) 0.0457(9) Uani 0.930(8) 1 d . . P . .
Cl7 Cl 0.09958(17) 0.4305(2) 0.92905(7) 0.0402(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
N1 C1 1.358(11) . ?
N1 C4 1.360(10) . ?
N1 H1 0.8800 . ?
C1 C2 1.370(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.394(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.448(11) . ?
C5 O2 1.302(9) . ?
C5 C6 1.398(11) . ?
C6 C7 1.413(11) . ?
C6 H6 0.9500 . ?
C7 O1 1.249(9) . ?
C7 C8 1.465(11) . ?
C8 C9 1.377(12) . ?
C8 N2 1.392(10) . ?
C9 C10 1.417(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(13) . ?
C10 H10 0.9500 . ?
C11 N2 1.363(11) . ?
C11 H11 0.9500 . ?
N2 H2A 0.8800 . ?
O1 Pt1 2.090(5) . ?
O2 Pt1 1.999(5) . ?
Pt1 C12 1.965(8) . ?
Pt1 N3 1.992(6) . ?
C12 C13 1.382(11) . ?
C12 C27 1.413(11) . ?
C13 C14 1.386(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(11) . ?
C15 C26 1.438(11) . ?
C16 C17 1.353(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(11) . ?
C18 H18 0.9500 . ?
C19 C26 1.422(11) . ?
C19 C20 1.493(11) . ?
C20 C21 1.376(11) . ?
C20 C25 1.397(11) . ?
C21 C22 1.383(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(12) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.439(10) . ?
C27 C28 1.472(11) . ?
C28 N3 1.356(10) . ?
C28 C29 1.422(11) . ?
C29 C34 1.425(11) . ?
C29 C30 1.430(11) . ?
C30 C31 1.359(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.407(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.422(12) . ?
C35 C36 1.348(12) . ?
C35 H35 0.9500 . ?
C36 N3 1.366(10) . ?
C36 H36 0.9500 . ?
C37 C60 1.368(12) . ?
C37 C38 1.388(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(11) . ?
C38 H38 0.9500 . ?
C39 N4 1.393(10) . ?
C39 C64 1.403(11) . ?
N4 C43 1.390(10) . ?
N4 C40 1.467(10) . ?
C40 C41 1.530(12) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
C41 C42 1.538(13) . ?
C41 H41 0.9900 . ?
C41 H41A 0.9900 . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.394(12) . ?
C43 C62 1.414(11) . ?
C44 C45 1.384(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.402(11) . ?
C46 H46 0.9500 . ?
C47 N5 1.367(10) . ?
C47 C62 1.432(11) . ?
N5 C51 1.390(10) . ?
N5 C48 1.481(9) . ?
C48 C49 1.541(11) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 C50 1.520(11) . ?
C49 H49 0.9900 . ?
C49 H49A 0.9900 . ?
C50 H50 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 C52 1.406(11) . ?
C51 C63 1.429(11) . ?
C52 C53 1.373(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(11) . ?
C54 H54 0.9500 . ?
C55 N6 1.389(10) . ?
C55 C63 1.420(11) . ?
N6 C59 1.372(11) . ?
N6 C56 1.472(10) . ?
C56 C57 1.514(12) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
C57 C58 1.543(12) . ?
C57 H57 0.9900 . ?
C57 H57A 0.9900 . ?
C58 H58 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 C60 1.403(11) . ?
C59 C64 1.430(11) . ?
C60 H60 0.9500 . ?
C61 C63 1.398(11) . ?
C61 C64 1.414(11) . ?
C61 C62 1.418(11) . ?
C65 Cl2 1.748(12) . ?
C65 Cl1 1.759(10) . ?
C65 H65 0.9900 . ?
C65 H65A 0.9900 . ?
C66 Cl4 1.756(10) . ?
C66 Cl3 1.768(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 Cl5 1.770(11) . ?
C67 Cl6 1.774(11) . ?
C67 H67 0.9900 . ?
C67 H67A 0.9900 . ?

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
C1 N1 C4 109.8(8) . . ?
C1 N1 H1 125.1 . . ?
C4 N1 H1 125.1 . . ?
N1 C1 C2 107.9(8) . . ?
N1 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
C1 C2 C3 108.2(8) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
C2 C3 C4 106.7(8) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C3 107.4(8) . . ?
N1 C4 C5 124.4(7) . . ?
C3 C4 C5 128.1(8) . . ?
O2 C5 C6 126.1(7) . . ?
O2 C5 C4 113.9(7) . . ?
C6 C5 C4 120.0(7) . . ?
C5 C6 C7 126.8(7) . . ?
C5 C6 H6 116.6 . . ?
C7 C6 H6 116.6 . . ?
O1 C7 C6 126.6(7) . . ?
O1 C7 C8 115.6(7) . . ?
C6 C7 C8 117.7(7) . . ?
C9 C8 N2 107.6(7) . . ?
C9 C8 C7 128.0(7) . . ?
N2 C8 C7 124.4(7) . . ?
C8 C9 C10 107.6(7) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
C11 C10 C9 107.0(8) . . ?
C11 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
N2 C11 C10 109.4(7) . . ?
N2 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
C11 N2 C8 108.4(7) . . ?
C11 N2 H2A 125.8 . . ?
C8 N2 H2A 125.8 . . ?
C7 O1 Pt1 123.2(5) . . ?
C5 O2 Pt1 124.2(5) . . ?
C12 Pt1 N3 81.6(3) . . ?
C12 Pt1 O2 92.2(3) . . ?
N3 Pt1 O2 173.3(2) . . ?
C12 Pt1 O1 174.6(3) . . ?
N3 Pt1 O1 94.1(2) . . ?
O2 Pt1 O1 92.3(2) . . ?
C13 C12 C27 118.9(7) . . ?
C13 C12 Pt1 127.1(6) . . ?
C27 C12 Pt1 113.7(6) . . ?
C12 C13 C14 120.6(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 121.5(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 121.8(7) . . ?
C16 C15 C26 119.1(7) . . ?
C14 C15 C26 119.1(7) . . ?
C17 C16 C15 121.1(8) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.9(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C26 119.2(7) . . ?
C18 C19 C20 117.4(7) . . ?
C26 C19 C20 123.0(7) . . ?
C21 C20 C25 117.8(8) . . ?
C21 C20 C19 122.0(7) . . ?
C25 C20 C19 120.2(7) . . ?
C20 C21 C22 122.2(8) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 119.8(8) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 118.5(8) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 120.8(8) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C20 120.9(8) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C19 C26 C15 118.2(7) . . ?
C19 C26 C27 125.5(7) . . ?
C15 C26 C27 116.2(7) . . ?
C12 C27 C26 120.8(7) . . ?
C12 C27 C28 112.3(7) . . ?
C26 C27 C28 126.9(7) . . ?
N3 C28 C29 118.9(7) . . ?
N3 C28 C27 112.7(7) . . ?
C29 C28 C27 127.8(7) . . ?
C28 C29 C34 119.2(7) . . ?
C28 C29 C30 123.1(7) . . ?
C34 C29 C30 117.6(7) . . ?
C31 C30 C29 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 121.7(8) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 118.2(8) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C34 121.8(8) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 122.5(8) . . ?
C33 C34 C29 119.6(8) . . ?
C35 C34 C29 117.7(8) . . ?
C36 C35 C34 119.5(8) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 N3 122.4(7) . . ?
C35 C36 H36 118.8 . . ?
N3 C36 H36 118.8 . . ?
C28 N3 C36 120.7(7) . . ?
C28 N3 Pt1 115.3(5) . . ?
C36 N3 Pt1 122.9(5) . . ?
C60 C37 C38 123.1(8) . . ?
C60 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C37 C38 C39 118.9(8) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
N4 C39 C38 121.1(7) . . ?
N4 C39 C64 119.5(7) . . ?
C38 C39 C64 119.3(8) . . ?
C43 N4 C39 121.6(7) . . ?
C43 N4 C40 119.2(7) . . ?
C39 N4 C40 119.2(6) . . ?
N4 C40 C41 112.1(7) . . ?
N4 C40 H40 109.2 . . ?
C41 C40 H40 109.2 . . ?
N4 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
H40 C40 H40A 107.9 . . ?
C40 C41 C42 109.6(8) . . ?
C40 C41 H41 109.8 . . ?
C42 C41 H41 109.8 . . ?
C40 C41 H41A 109.7 . . ?
C42 C41 H41A 109.8 . . ?
H41 C41 H41A 108.2 . . ?
C41 C42 H42 109.5 . . ?
C41 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C43 C44 121.8(7) . . ?
N4 C43 C62 118.9(7) . . ?
C44 C43 C62 119.3(7) . . ?
C45 C44 C43 119.2(8) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 122.9(8) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C47 119.6(7) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
N5 C47 C46 122.2(7) . . ?
N5 C47 C62 119.8(7) . . ?
C46 C47 C62 118.0(7) . . ?
C47 N5 C51 122.3(6) . . ?
C47 N5 C48 119.2(6) . . ?
C51 N5 C48 118.2(6) . . ?
N5 C48 C49 109.6(6) . . ?
N5 C48 H48 109.7 . . ?
C49 C48 H48 109.7 . . ?
N5 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
H48 C48 H48A 108.2 . . ?
C50 C49 C48 111.5(7) . . ?
C50 C49 H49 109.3 . . ?
C48 C49 H49 109.3 . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49A 109.3 . . ?
H49 C49 H49A 108.0 . . ?
C49 C50 H50 109.5 . . ?
C49 C50 H50A 109.5 . . ?
H50 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N5 C51 C52 122.9(7) . . ?
N5 C51 C63 118.7(7) . . ?
C52 C51 C63 118.3(7) . . ?
C53 C52 C51 119.5(8) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 123.0(8) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C55 119.5(8) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
N6 C55 C54 122.3(7) . . ?
N6 C55 C63 118.7(7) . . ?
C54 C55 C63 119.0(7) . . ?
C59 N6 C55 122.5(7) . . ?
C59 N6 C56 118.5(7) . . ?
C55 N6 C56 118.9(7) . . ?
N6 C56 C57 113.4(7) . . ?
N6 C56 H56 108.9 . . ?
C57 C56 H56 108.9 . . ?
N6 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
H56 C56 H56A 107.7 . . ?
C56 C57 C58 111.2(7) . . ?
C56 C57 H57 109.4 . . ?
C58 C57 H57 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
H57 C57 H57A 108.0 . . ?
C57 C58 H58 109.5 . . ?
C57 C58 H58A 109.5 . . ?
H58 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N6 C59 C60 122.6(8) . . ?
N6 C59 C64 119.6(7) . . ?
C60 C59 C64 117.8(7) . . ?
C37 C60 C59 119.8(8) . . ?
C37 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C63 C61 C64 120.4(7) . . ?
C63 C61 C62 120.7(7) . . ?
C64 C61 C62 118.9(7) . . ?
C43 C62 C61 120.5(7) . . ?
C43 C62 C47 121.0(7) . . ?
C61 C62 C47 118.5(7) . . ?
C61 C63 C55 120.1(7) . . ?
C61 C63 C51 119.4(7) . . ?
C55 C63 C51 120.5(7) . . ?
C39 C64 C61 120.3(7) . . ?
C39 C64 C59 121.1(7) . . ?
C61 C64 C59 118.6(7) . . ?
Cl2 C65 Cl1 111.6(6) . . ?
Cl2 C65 H65 109.3 . . ?
Cl1 C65 H65 109.3 . . ?
Cl2 C65 H65A 109.3 . . ?
Cl1 C65 H65A 109.3 . . ?
H65 C65 H65A 108.0 . . ?
Cl4 C66 Cl3 111.1(6) . . ?
Cl4 C66 H66A 109.4 . . ?
Cl3 C66 H66A 109.4 . . ?
Cl4 C66 H66B 109.4 . . ?
Cl3 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
Cl5 C67 Cl6 109.8(6) . . ?
Cl5 C67 H67 109.7 . . ?
Cl6 C67 H67 109.7 . . ?
Cl5 C67 H67A 109.7 . . ?
Cl6 C67 H67A 109.7 . . ?
H67 C67 H67A 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -0.2(11) . . . . ?
N1 C1 C2 C3 0.0(11) . . . . ?
C1 C2 C3 C4 0.2(11) . . . . ?
C1 N1 C4 C3 0.4(10) . . . . ?
C1 N1 C4 C5 -176.7(8) . . . . ?
C2 C3 C4 N1 -0.4(10) . . . . ?
C2 C3 C4 C5 176.6(8) . . . . ?
N1 C4 C5 O2 -178.2(7) . . . . ?
C3 C4 C5 O2 5.3(13) . . . . ?
N1 C4 C5 C6 1.3(13) . . . . ?
C3 C4 C5 C6 -175.3(8) . . . . ?
O2 C5 C6 C7 2.3(14) . . . . ?
C4 C5 C6 C7 -177.2(8) . . . . ?
C5 C6 C7 O1 -5.5(14) . . . . ?
C5 C6 C7 C8 171.1(8) . . . . ?
O1 C7 C8 C9 -1.1(13) . . . . ?
C6 C7 C8 C9 -178.1(8) . . . . ?
O1 C7 C8 N2 176.3(8) . . . . ?
C6 C7 C8 N2 -0.6(13) . . . . ?
N2 C8 C9 C10 -1.0(10) . . . . ?
C7 C8 C9 C10 176.8(8) . . . . ?
C8 C9 C10 C11 0.6(10) . . . . ?
C9 C10 C11 N2 0.0(11) . . . . ?
C10 C11 N2 C8 -0.6(11) . . . . ?
C9 C8 N2 C11 1.0(10) . . . . ?
C7 C8 N2 C11 -176.8(8) . . . . ?
C6 C7 O1 Pt1 -1.2(12) . . . . ?
C8 C7 O1 Pt1 -177.8(5) . . . . ?
C6 C5 O2 Pt1 7.1(12) . . . . ?
C4 C5 O2 Pt1 -173.5(5) . . . . ?
C27 C12 C13 C14 1.3(12) . . . . ?
Pt1 C12 C13 C14 -171.6(6) . . . . ?
C12 C13 C14 C15 8.0(12) . . . . ?
C13 C14 C15 C16 175.2(8) . . . . ?
C13 C14 C15 C26 -2.8(12) . . . . ?
C14 C15 C16 C17 -172.2(8) . . . . ?
C26 C15 C16 C17 5.9(12) . . . . ?
C15 C16 C17 C18 4.1(13) . . . . ?
C16 C17 C18 C19 -7.0(13) . . . . ?
C17 C18 C19 C26 -0.4(13) . . . . ?
C17 C18 C19 C20 172.5(8) . . . . ?
C18 C19 C20 C21 44.6(12) . . . . ?
C26 C19 C20 C21 -142.8(8) . . . . ?
C18 C19 C20 C25 -131.5(8) . . . . ?
C26 C19 C20 C25 41.1(12) . . . . ?
C25 C20 C21 C22 -2.7(12) . . . . ?
C19 C20 C21 C22 -178.9(8) . . . . ?
C20 C21 C22 C23 1.2(13) . . . . ?
C21 C22 C23 C24 0.3(14) . . . . ?
C22 C23 C24 C25 0.0(14) . . . . ?
C23 C24 C25 C20 -1.7(14) . . . . ?
C21 C20 C25 C24 3.0(12) . . . . ?
C19 C20 C25 C24 179.2(8) . . . . ?
C18 C19 C26 C15 10.2(12) . . . . ?
C20 C19 C26 C15 -162.3(8) . . . . ?
C18 C19 C26 C27 -174.1(8) . . . . ?
C20 C19 C26 C27 13.4(13) . . . . ?
C16 C15 C26 C19 -12.9(11) . . . . ?
C14 C15 C26 C19 165.2(7) . . . . ?
C16 C15 C26 C27 171.0(7) . . . . ?
C14 C15 C26 C27 -10.9(11) . . . . ?
C13 C12 C27 C26 -15.8(12) . . . . ?
Pt1 C12 C27 C26 158.0(6) . . . . ?
C13 C12 C27 C28 166.1(7) . . . . ?
Pt1 C12 C27 C28 -20.1(9) . . . . ?
C19 C26 C27 C12 -155.4(8) . . . . ?
C15 C26 C27 C12 20.3(11) . . . . ?
C19 C26 C27 C28 22.4(13) . . . . ?
C15 C26 C27 C28 -161.9(8) . . . . ?
C12 C27 C28 N3 23.3(10) . . . . ?
C26 C27 C28 N3 -154.7(8) . . . . ?
C12 C27 C28 C29 -148.4(8) . . . . ?
C26 C27 C28 C29 33.7(14) . . . . ?
N3 C28 C29 C34 12.9(12) . . . . ?
C27 C28 C29 C34 -175.9(8) . . . . ?
N3 C28 C29 C30 -161.9(8) . . . . ?
C27 C28 C29 C30 9.3(13) . . . . ?
C28 C29 C30 C31 177.4(8) . . . . ?
C34 C29 C30 C31 2.6(12) . . . . ?
C29 C30 C31 C32 1.1(13) . . . . ?
C30 C31 C32 C33 -2.0(13) . . . . ?
C31 C32 C33 C34 -0.9(13) . . . . ?
C32 C33 C34 C35 -171.7(9) . . . . ?
C32 C33 C34 C29 4.5(13) . . . . ?
C28 C29 C34 C33 179.6(8) . . . . ?
C30 C29 C34 C33 -5.3(12) . . . . ?
C28 C29 C34 C35 -3.9(12) . . . . ?
C30 C29 C34 C35 171.2(8) . . . . ?
C33 C34 C35 C36 170.4(9) . . . . ?
C29 C34 C35 C36 -6.0(13) . . . . ?
C34 C35 C36 N3 7.3(14) . . . . ?
C29 C28 N3 C36 -12.2(12) . . . . ?
C27 C28 N3 C36 175.3(7) . . . . ?
C29 C28 N3 Pt1 156.7(6) . . . . ?
C27 C28 N3 Pt1 -15.8(9) . . . . ?
C35 C36 N3 C28 2.1(13) . . . . ?
C35 C36 N3 Pt1 -165.9(7) . . . . ?
C60 C37 C38 C39 0.1(14) . . . . ?
C37 C38 C39 N4 176.0(8) . . . . ?
C37 C38 C39 C64 -1.2(13) . . . . ?
C38 C39 N4 C43 175.0(8) . . . . ?
C64 C39 N4 C43 -7.9(12) . . . . ?
C38 C39 N4 C40 -3.7(12) . . . . ?
C64 C39 N4 C40 173.5(7) . . . . ?
C43 N4 C40 C41 -90.0(9) . . . . ?
C39 N4 C40 C41 88.6(9) . . . . ?
N4 C40 C41 C42 -174.6(7) . . . . ?
C39 N4 C43 C44 -175.4(8) . . . . ?
C40 N4 C43 C44 3.3(12) . . . . ?
C39 N4 C43 C62 5.2(12) . . . . ?
C40 N4 C43 C62 -176.2(7) . . . . ?
N4 C43 C44 C45 -179.8(8) . . . . ?
C62 C43 C44 C45 -0.4(13) . . . . ?
C43 C44 C45 C46 -0.3(14) . . . . ?
C44 C45 C46 C47 0.6(14) . . . . ?
C45 C46 C47 N5 179.1(8) . . . . ?
C45 C46 C47 C62 -0.2(12) . . . . ?
C46 C47 N5 C51 -174.2(8) . . . . ?
C62 C47 N5 C51 5.1(12) . . . . ?
C46 C47 N5 C48 0.8(12) . . . . ?
C62 C47 N5 C48 -179.8(7) . . . . ?
C47 N5 C48 C49 -85.4(9) . . . . ?
C51 N5 C48 C49 89.8(9) . . . . ?
N5 C48 C49 C50 179.8(7) . . . . ?
C47 N5 C51 C52 174.7(8) . . . . ?
C48 N5 C51 C52 -0.4(12) . . . . ?
C47 N5 C51 C63 -8.6(12) . . . . ?
C48 N5 C51 C63 176.3(7) . . . . ?
N5 C51 C52 C53 173.7(8) . . . . ?
C63 C51 C52 C53 -3.0(12) . . . . ?
C51 C52 C53 C54 1.2(13) . . . . ?
C52 C53 C54 C55 2.7(14) . . . . ?
C53 C54 C55 N6 177.4(8) . . . . ?
C53 C54 C55 C63 -4.5(13) . . . . ?
C54 C55 N6 C59 177.7(8) . . . . ?
C63 C55 N6 C59 -0.3(12) . . . . ?
C54 C55 N6 C56 -6.4(12) . . . . ?
C63 C55 N6 C56 175.6(7) . . . . ?
C59 N6 C56 C57 -90.3(9) . . . . ?
C55 N6 C56 C57 93.7(9) . . . . ?
N6 C56 C57 C58 172.4(7) . . . . ?
C55 N6 C59 C60 -178.6(8) . . . . ?
C56 N6 C59 C60 5.5(12) . . . . ?
C55 N6 C59 C64 2.2(12) . . . . ?
C56 N6 C59 C64 -173.7(7) . . . . ?
C38 C37 C60 C59 0.9(14) . . . . ?
N6 C59 C60 C37 180.0(8) . . . . ?
C64 C59 C60 C37 -0.7(12) . . . . ?
N4 C43 C62 C61 0.1(12) . . . . ?
C44 C43 C62 C61 -179.4(8) . . . . ?
N4 C43 C62 C47 -179.8(7) . . . . ?
C44 C43 C62 C47 0.8(12) . . . . ?
C63 C61 C62 C43 178.1(8) . . . . ?
C64 C61 C62 C43 -2.6(12) . . . . ?
C63 C61 C62 C47 -2.0(12) . . . . ?
C64 C61 C62 C47 177.3(7) . . . . ?
N5 C47 C62 C43 -179.8(7) . . . . ?
C46 C47 C62 C43 -0.5(12) . . . . ?
N5 C47 C62 C61 0.3(12) . . . . ?
C46 C47 C62 C61 179.6(8) . . . . ?
C64 C61 C63 C55 1.5(12) . . . . ?
C62 C61 C63 C55 -179.2(7) . . . . ?
C64 C61 C63 C51 179.3(8) . . . . ?
C62 C61 C63 C51 -1.4(12) . . . . ?
N6 C55 C63 C61 -1.6(12) . . . . ?
C54 C55 C63 C61 -179.7(8) . . . . ?
N6 C55 C63 C51 -179.3(7) . . . . ?
C54 C55 C63 C51 2.6(12) . . . . ?
N5 C51 C63 C61 6.6(12) . . . . ?
C52 C51 C63 C61 -176.5(8) . . . . ?
N5 C51 C63 C55 -175.7(7) . . . . ?
C52 C51 C63 C55 1.2(12) . . . . ?
N4 C39 C64 C61 5.2(12) . . . . ?
C38 C39 C64 C61 -177.6(8) . . . . ?
N4 C39 C64 C59 -175.9(8) . . . . ?
C38 C39 C64 C59 1.3(12) . . . . ?
C63 C61 C64 C39 179.3(8) . . . . ?
C62 C61 C64 C39 -0.1(12) . . . . ?
C63 C61 C64 C59 0.3(12) . . . . ?
C62 C61 C64 C59 -179.0(7) . . . . ?
N6 C59 C64 C39 178.9(8) . . . . ?
C60 C59 C64 C39 -0.4(12) . . . . ?
N6 C59 C64 C61 -2.2(12) . . . . ?
C60 C59 C64 C61 178.6(7) . . . . ?

_refine_diff_density_max         2.867
_refine_diff_density_min         -3.957
_refine_diff_density_rms         0.171



####################################################################### 
# 
# 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_mk-8-4_a
_database_code_depnum_ccdc_archive 'CCDC 2381825'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H33 N3 O2 Pt, C28 H30 N3, Cl, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H67 Cl5 N6 O2 Pt'
_chemical_formula_weight         1492.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -0.4784 3.4503 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0555 0.0531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   36.864(7)
_cell_length_b                   21.004(4)
_cell_length_c                   8.4790(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6565(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    188969
_cell_measurement_theta_min      0.643
_cell_measurement_theta_max      15.577

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      notmeasured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8446
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4136
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            188969
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         0.643
_diffrn_reflns_theta_max         15.577
_diffrn_reflns_theta_full        14.369
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14998
_reflns_number_gt                14340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0339P)²+4.8008P] 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_abs_structure_details 
;
 Flack x determined using 6324 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14998
_refine_ls_number_parameters     832
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.55431(13) 0.1760(2) 0.7678(8) 0.0470(13) Uani 1 1 d . . . . .
H1 H 0.5441 0.2152 0.8024 0.056 Uiso 1 1 calc R U . . .
C2 C 0.58752(13) 0.1762(2) 0.6943(8) 0.0513(19) Uani 1 1 d . . . . .
H2 H 0.6000 0.2153 0.6790 0.062 Uiso 1 1 calc R U . . .
C3 C 0.60320(12) 0.1194(2) 0.6416(10) 0.0475(14) Uani 1 1 d . . . . .
H3 H 0.6261 0.1196 0.5900 0.057 Uiso 1 1 calc R U . . .
C4 C 0.58465(11) 0.0627(2) 0.6664(10) 0.0406(9) Uani 1 1 d . . . . .
H4 H 0.5951 0.0237 0.6321 0.049 Uiso 1 1 calc R U . . .
C5 C 0.55118(12) 0.0623(2) 0.7404(6) 0.0354(10) Uani 1 1 d . . . . .
H5 H 0.5389 0.0230 0.7559 0.043 Uiso 1 1 calc R U . . .
C6 C 0.53515(11) 0.1190(2) 0.7929(6) 0.0321(9) Uani 1 1 d . . . . .
C7 C 0.50048(11) 0.1177(2) 0.8780(6) 0.0322(9) Uani 1 1 d . . . . .
C8 C 0.48518(13) 0.0690(2) 0.9662(7) 0.0426(12) Uani 1 1 d . . . . .
H8 H 0.4951 0.0277 0.9811 0.051 Uiso 1 1 calc R U . . .
C9 C 0.45250(12) 0.0917(2) 1.0295(7) 0.0392(11) Uani 1 1 d . . . . .
H9 H 0.4362 0.0685 1.0948 0.047 Uiso 1 1 calc R U . . .
C10 C 0.44830(11) 0.1541(2) 0.9790(5) 0.0288(9) Uani 1 1 d . . . . .
C11 C 0.41775(11) 0.1964(2) 1.0131(5) 0.0269(8) Uani 1 1 d . . . . .
C12 C 0.41483(11) 0.2546(2) 0.9350(5) 0.0272(8) Uani 1 1 d . . . . .
H12 H 0.4331 0.2643 0.8598 0.033 Uiso 1 1 calc R U . . .
C13 C 0.38716(11) 0.3009(2) 0.9570(5) 0.0247(8) Uani 1 1 d . . . . .
C14 C 0.38983(10) 0.3615(2) 0.8776(5) 0.0258(8) Uani 1 1 d . . . . .
C15 C 0.36515(12) 0.4110(2) 0.8766(6) 0.0300(9) Uani 1 1 d . . . . .
H15 H 0.3421 0.4109 0.9270 0.036 Uiso 1 1 calc R U . . .
C16 C 0.37970(11) 0.4610(2) 0.7890(5) 0.0320(9) Uani 1 1 d . . . . .
H16 H 0.3684 0.5008 0.7697 0.038 Uiso 1 1 calc R U . . .
C17 C 0.41360(11) 0.4423(2) 0.7352(5) 0.0286(8) Uani 1 1 d . . . . .
C18 C 0.43955(10) 0.4769(2) 0.6376(6) 0.0299(10) Uani 1 1 d . . . . .
C19 C 0.43569(12) 0.5427(2) 0.6151(5) 0.0341(10) Uani 1 1 d . . . . .
H19 H 0.4161 0.5644 0.6643 0.041 Uiso 1 1 calc R U . . .
C20 C 0.45988(14) 0.5764(2) 0.5224(6) 0.0394(10) Uani 1 1 d . . . . .
H20 H 0.4570 0.6211 0.5101 0.047 Uiso 1 1 calc R U . . .
C21 C 0.48829(13) 0.5454(2) 0.4471(6) 0.0379(10) Uani 1 1 d . . . . .
H21 H 0.5047 0.5687 0.3826 0.045 Uiso 1 1 calc R U . . .
C22 C 0.49257(12) 0.4805(2) 0.4666(6) 0.0352(10) Uani 1 1 d . . . . .
H22 H 0.5120 0.4592 0.4157 0.042 Uiso 1 1 calc R U . . .
C23 C 0.46846(11) 0.4462(2) 0.5606(5) 0.0304(9) Uani 1 1 d . . . . .
H23 H 0.4716 0.4016 0.5727 0.036 Uiso 1 1 calc R U . . .
C24 C 0.32980(11) 0.1294(2) 1.2575(5) 0.0298(9) Uani 1 1 d . . . . .
C25 C 0.35034(12) 0.0736(2) 1.2786(6) 0.0337(9) Uani 1 1 d . . . . .
H25 H 0.3757 0.0742 1.2590 0.040 Uiso 1 1 calc R U . . .
C26 C 0.33401(13) 0.0182(2) 1.3272(6) 0.0375(10) Uani 1 1 d . . . . .
H26 H 0.3486 -0.0177 1.3523 0.045 Uiso 1 1 calc R U . . .
C27 C 0.29561(13) 0.0138(2) 1.3407(6) 0.0357(10) Uani 1 1 d . . . . .
C28 C 0.27856(14) -0.0458(2) 1.3759(6) 0.0410(11) Uani 1 1 d . . . . .
H28 H 0.2930 -0.0816 1.4030 0.049 Uiso 1 1 calc R U . . .
C29 C 0.24163(15) -0.0513(3) 1.3706(7) 0.0464(12) Uani 1 1 d . . . . .
H29 H 0.2302 -0.0894 1.4044 0.056 Uiso 1 1 calc R U . . .
C30 C 0.22077(13) -0.0001(3) 1.3147(7) 0.0432(11) Uani 1 1 d . . . . .
H30 H 0.1955 -0.0059 1.2993 0.052 Uiso 1 1 calc R U . . .
C31 C 0.23611(12) 0.0589(2) 1.2814(6) 0.0363(10) Uani 1 1 d . . . . .
C32 C 0.27407(12) 0.0687(2) 1.3107(5) 0.0314(9) Uani 1 1 d . . . . .
C33 C 0.29265(11) 0.1285(2) 1.2949(5) 0.0292(8) Uani 1 1 d . . . . .
C34 C 0.21350(12) 0.1081(2) 1.1984(5) 0.0379(12) Uani 1 1 d . . . . .
C35 C 0.17818(14) 0.1217(3) 1.2463(8) 0.0506(14) Uani 1 1 d . . . . .
H35 H 0.1674 0.0984 1.3301 0.061 Uiso 1 1 calc R U . . .
C36 C 0.15870(14) 0.1703(3) 1.1693(14) 0.0667(19) Uani 1 1 d . . . . .
H36 H 0.1347 0.1798 1.2029 0.080 Uiso 1 1 calc R U . . .
C37 C 0.1732(2) 0.2034(3) 1.0492(10) 0.069(2) Uani 1 1 d . . . . .
H37 H 0.1596 0.2362 0.9998 0.082 Uiso 1 1 calc R U . . .
C38 C 0.2082(2) 0.1897(3) 0.9973(8) 0.0604(17) Uani 1 1 d . . . . .
H38 H 0.2187 0.2134 0.9134 0.072 Uiso 1 1 calc R U . . .
C39 C 0.22753(16) 0.1413(3) 1.0686(6) 0.0460(12) Uani 1 1 d . . . . .
H39 H 0.2508 0.1304 1.0290 0.055 Uiso 1 1 calc R U . . .
C40 C 0.27680(11) 0.1922(2) 1.2997(5) 0.0290(8) Uani 1 1 d . . . . .
C41 C 0.24595(12) 0.2134(2) 1.3890(6) 0.0319(9) Uani 1 1 d . . . . .
C42 C 0.23030(12) 0.1762(2) 1.5089(6) 0.0350(10) Uani 1 1 d . . . . .
H42 H 0.2402 0.1356 1.5324 0.042 Uiso 1 1 calc R U . . .
C43 C 0.20061(14) 0.1980(3) 1.5931(7) 0.0445(12) Uani 1 1 d . . . . .
H43 H 0.1903 0.1725 1.6739 0.053 Uiso 1 1 calc R U . . .
C44 C 0.18581(14) 0.2581(3) 1.5584(7) 0.0497(13) Uani 1 1 d . . . . .
H44 H 0.1648 0.2721 1.6132 0.060 Uiso 1 1 calc R U . . .
C45 C 0.20125(14) 0.2967(3) 1.4466(7) 0.0458(12) Uani 1 1 d . . . . .
H45 H 0.1914 0.3378 1.4268 0.055 Uiso 1 1 calc R U . . .
C46 C 0.23205(12) 0.2752(2) 1.3605(6) 0.0359(10) Uani 1 1 d . . . . .
C47 C 0.25023(12) 0.3149(2) 1.2518(6) 0.0360(10) Uani 1 1 d . . . . .
H47 H 0.2400 0.3546 1.2219 0.043 Uiso 1 1 calc R U . . .
C48 C 0.28273(12) 0.2954(2) 1.1899(6) 0.0348(13) Uani 1 1 d . . . . .
H48 H 0.2963 0.3241 1.1265 0.042 Uiso 1 1 calc R U . . .
N1 N 0.47815(9) 0.16885(17) 0.8881(5) 0.0266(7) Uani 1 1 d . . . . .
H1A H 0.4821 0.2060 0.8433 0.032 Uiso 1 1 calc R U . . .
N2 N 0.41916(9) 0.38170(16) 0.7879(4) 0.0255(7) Uani 1 1 d . . . . .
H2A H 0.4386 0.3587 0.7678 0.031 Uiso 1 1 calc R U . . .
N3 N 0.29611(9) 0.23546(18) 1.2173(4) 0.0298(7) Uani 1 1 d . . . . .
O1 O 0.39553(8) 0.17290(15) 1.1153(4) 0.0309(7) Uani 1 1 d . . . . .
O2 O 0.35871(8) 0.29405(13) 1.0441(4) 0.0279(6) Uani 1 1 d . . . . .
Pt1 Pt 0.34643(2) 0.20929(2) 1.15963(4) 0.02628(5) Uani 1 1 d . . . . .
C49 C 0.44789(15) 0.2024(3) 0.4237(7) 0.0427(12) Uani 1 1 d . . . . .
C50 C 0.46669(15) 0.1467(3) 0.4503(7) 0.0496(14) Uani 1 1 d . . . . .
H50 H 0.4901 0.1407 0.4055 0.059 Uiso 1 1 calc R U . . .
C51 C 0.45145(15) 0.0998(3) 0.5417(7) 0.0499(13) Uani 1 1 d . . . . .
H51 H 0.4648 0.0616 0.5573 0.060 Uiso 1 1 calc R U . . .
C52 C 0.41765(14) 0.1053(3) 0.6126(6) 0.0464(13) Uani 1 1 d . . . . .
H52 H 0.4077 0.0711 0.6721 0.056 Uiso 1 1 calc R U . . .
C53 C 0.39838(13) 0.1628(3) 0.5942(6) 0.0414(11) Uani 1 1 d . . . . .
C54 C 0.35221(15) 0.1260(3) 0.7872(7) 0.0474(12) Uani 1 1 d . . . . .
H54 H 0.3389 0.1493 0.8706 0.057 Uiso 1 1 calc R U . . .
H54A H 0.3734 0.1053 0.8371 0.057 Uiso 1 1 calc R U . . .
C55 C 0.32775(16) 0.0753(3) 0.7192(7) 0.0525(14) Uani 1 1 d . . . . .
H55 H 0.3410 0.0511 0.6371 0.063 Uiso 1 1 calc R U . . .
H55A H 0.3064 0.0955 0.6693 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3151(2) 0.0291(3) 0.8518(9) 0.0677(18) Uani 1 1 d . . . . .
H56 H 0.3363 0.0084 0.8990 0.102 Uiso 1 1 calc R U . . .
H56A H 0.2990 -0.0032 0.8069 0.102 Uiso 1 1 calc R U . . .
H56B H 0.3020 0.0532 0.9330 0.102 Uiso 1 1 calc R U . . .
C57 C 0.34517(11) 0.2278(3) 0.6416(9) 0.0383(13) Uani 1 1 d . . . . .
C58 C 0.31083(14) 0.2358(3) 0.7092(6) 0.0435(12) Uani 1 1 d . . . . .
H58 H 0.3005 0.2034 0.7730 0.052 Uiso 1 1 calc R U . . .
C59 C 0.29225(14) 0.2921(2) 0.6811(8) 0.0440(14) Uani 1 1 d . . . . .
H59 H 0.2688 0.2970 0.7260 0.053 Uiso 1 1 calc R U . . .
C60 C 0.30595(14) 0.3411(3) 0.5919(6) 0.0443(12) Uani 1 1 d . . . . .
H60 H 0.2921 0.3788 0.5761 0.053 Uiso 1 1 calc R U . . .
C61 C 0.34040(13) 0.3350(3) 0.5245(6) 0.0405(11) Uani 1 1 d . . . . .
C62 C 0.33916(15) 0.4471(3) 0.4304(7) 0.0450(12) Uani 1 1 d . . . . .
H62 H 0.3583 0.4802 0.4268 0.054 Uiso 1 1 calc R U . . .
H62A H 0.3249 0.4539 0.5279 0.054 Uiso 1 1 calc R U . . .
C63 C 0.31434(15) 0.4556(3) 0.2890(7) 0.0483(13) Uani 1 1 d . . . . .
H63 H 0.2939 0.4253 0.2970 0.058 Uiso 1 1 calc R U . . .
H63A H 0.3280 0.4456 0.1915 0.058 Uiso 1 1 calc R U . . .
C64 C 0.2994(2) 0.5230(3) 0.2777(10) 0.078(2) Uani 1 1 d . . . . .
H64 H 0.2872 0.5341 0.3765 0.116 Uiso 1 1 calc R U . . .
H64A H 0.2821 0.5255 0.1902 0.116 Uiso 1 1 calc R U . . .
H64B H 0.3194 0.5528 0.2590 0.116 Uiso 1 1 calc R U . . .
C65 C 0.38943(13) 0.3757(3) 0.3602(6) 0.0405(11) Uani 1 1 d . . . . .
C66 C 0.40364(14) 0.4228(3) 0.2620(7) 0.0459(12) Uani 1 1 d . . . . .
H66 H 0.3909 0.4616 0.2459 0.055 Uiso 1 1 calc R U . . .
C67 C 0.43653(14) 0.4124(3) 0.1885(7) 0.0499(15) Uani 1 1 d . . . . .
H67 H 0.4459 0.4445 0.1208 0.060 Uiso 1 1 calc R U . . .
C68 C 0.45656(15) 0.3569(3) 0.2097(6) 0.0481(13) Uani 1 1 d . . . . .
H68 H 0.4794 0.3521 0.1595 0.058 Uiso 1 1 calc R U . . .
C69 C 0.44294(14) 0.3085(3) 0.3043(7) 0.0438(12) Uani 1 1 d . . . . .
C70 C 0.40876(14) 0.3180(3) 0.3818(6) 0.0414(11) Uani 1 1 d . . . . .
C71 C 0.41330(14) 0.2113(3) 0.4992(6) 0.0400(11) Uani 1 1 d . . . . .
C72 C 0.35987(13) 0.2770(3) 0.5487(6) 0.0387(11) Uani 1 1 d . . . . .
C73 C 0.39427(13) 0.2687(3) 0.4758(6) 0.0388(11) Uani 1 1 d . . . . .
C74 C 0.49542(15) 0.2408(3) 0.2405(8) 0.0539(14) Uani 1 1 d . . . . .
H74 H 0.4947 0.2639 0.1387 0.065 Uiso 1 1 calc R U . . .
H74A H 0.4987 0.1950 0.2179 0.065 Uiso 1 1 calc R U . . .
C75 C 0.52726(17) 0.2649(4) 0.3386(9) 0.0675(18) Uani 1 1 d . . . . .
H75 H 0.5276 0.2436 0.4427 0.081 Uiso 1 1 calc R U . . .
H75A H 0.5251 0.3114 0.3558 0.081 Uiso 1 1 calc R U . . .
C76 C 0.56281(18) 0.2496(4) 0.2460(12) 0.083(2) Uani 1 1 d . . . . .
H76 H 0.5673 0.2036 0.2489 0.124 Uiso 1 1 calc R U . . .
H76A H 0.5832 0.2721 0.2947 0.124 Uiso 1 1 calc R U . . .
H76B H 0.5602 0.2635 0.1362 0.124 Uiso 1 1 calc R U . . .
N4 N 0.36529(10) 0.17249(19) 0.6680(7) 0.0428(9) Uani 1 1 d . . . . .
N5 N 0.35661(12) 0.3840(2) 0.4387(5) 0.0421(10) Uani 1 1 d . . . . .
N6 N 0.46067(12) 0.2505(2) 0.3256(6) 0.0470(11) Uani 1 1 d . . . . .
Cl1 Cl 0.49482(3) 0.30498(5) 0.74943(17) 0.0390(3) Uani 1 1 d . . . . .
C77 C 0.42289(14) 0.6253(4) 1.1648(12) 0.073(2) Uani 1 1 d . . . . .
H77 H 0.4344 0.6634 1.1177 0.087 Uiso 1 1 calc R U . . .
H77A H 0.4419 0.6012 1.2215 0.087 Uiso 1 1 calc R U . . .
Cl2 Cl 0.38936(4) 0.65018(9) 1.3024(2) 0.0621(4) Uani 1 1 d . . . . .
Cl3 Cl 0.40594(5) 0.57922(13) 1.0188(3) 0.0867(7) Uani 1 1 d . . . . .
C78 C 0.1000(2) 0.4166(4) 0.0906(9) 0.074(2) Uani 1 1 d . . . . .
H78 H 0.0860 0.3872 0.0225 0.089 Uiso 1 1 calc R U . . .
H78A H 0.1061 0.4547 0.0272 0.089 Uiso 1 1 calc R U . . .
Cl4 Cl 0.07245(8) 0.43999(11) 0.2516(3) 0.0964(7) Uani 1 1 d . . . . .
Cl5 Cl 0.13980(6) 0.37948(12) 0.1483(4) 0.0967(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.
;

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 1.374(7) . ?
C1 C6 1.406(6) . ?
C2 C3 1.398(7) . ?
C3 C4 1.390(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.403(6) . ?
C6 C7 1.468(6) . ?
C7 N1 1.357(6) . ?
C7 C8 1.386(7) . ?
C8 C9 1.402(6) . ?
C9 C10 1.388(6) . ?
C10 N1 1.379(5) . ?
C10 C11 1.464(6) . ?
C11 O1 1.291(5) . ?
C11 C12 1.395(6) . ?
C12 C13 1.421(6) . ?
C13 O2 1.291(5) . ?
C13 C14 1.443(6) . ?
C14 C15 1.381(6) . ?
C14 N2 1.389(5) . ?
C15 C16 1.394(6) . ?
C16 C17 1.387(6) . ?
C17 N2 1.365(5) . ?
C17 C18 1.459(6) . ?
C18 C19 1.401(6) . ?
C18 C23 1.407(6) . ?
C19 C20 1.384(7) . ?
C20 C21 1.388(7) . ?
C21 C22 1.382(7) . ?
C22 C23 1.394(6) . ?
C24 C33 1.406(5) . ?
C24 C25 1.408(6) . ?
C24 Pt1 1.969(4) . ?
C25 C26 1.372(7) . ?
C26 C27 1.423(6) . ?
C27 C32 1.424(7) . ?
C27 C28 1.431(7) . ?
C28 C29 1.367(7) . ?
C29 C30 1.404(8) . ?
C30 C31 1.390(7) . ?
C31 C32 1.436(6) . ?
C31 C34 1.503(7) . ?
C32 C33 1.437(6) . ?
C33 C40 1.461(6) . ?
C34 C35 1.394(7) . ?
C34 C39 1.402(7) . ?
C35 C36 1.408(9) . ?
C36 C37 1.345(13) . ?
C37 C38 1.393(11) . ?
C38 C39 1.380(8) . ?
C40 N3 1.349(6) . ?
C40 C41 1.437(6) . ?
C41 C42 1.406(7) . ?
C41 C46 1.416(7) . ?
C42 C43 1.385(7) . ?
C43 C44 1.405(8) . ?
C44 C45 1.372(8) . ?
C45 C46 1.424(7) . ?
C46 C47 1.412(7) . ?
C47 C48 1.370(6) . ?
C48 N3 1.373(6) . ?
N3 Pt1 1.996(4) . ?
O1 Pt1 2.000(3) . ?
O2 Pt1 2.082(3) . ?
C49 C50 1.379(9) . ?
C49 N6 1.392(8) . ?
C49 C71 1.439(7) . ?
C50 C51 1.373(9) . ?
C51 C52 1.388(8) . ?
C52 C53 1.410(8) . ?
C53 N4 1.386(6) . ?
C53 C71 1.410(8) . ?
C54 N4 1.485(8) . ?
C54 C55 1.510(8) . ?
C55 C56 1.556(9) . ?
C57 N4 1.396(7) . ?
C57 C58 1.400(7) . ?
C57 C72 1.407(8) . ?
C58 C59 1.387(8) . ?
C59 C60 1.374(8) . ?
C60 C61 1.399(7) . ?
C61 N5 1.394(8) . ?
C61 C72 1.430(8) . ?
C62 N5 1.477(7) . ?
C62 C63 1.519(8) . ?
C63 C64 1.521(8) . ?
C65 N5 1.392(7) . ?
C65 C66 1.396(8) . ?
C65 C70 1.417(8) . ?
C66 C67 1.380(8) . ?
C67 C68 1.392(8) . ?
C68 C69 1.389(8) . ?
C69 N6 1.394(8) . ?
C69 C70 1.435(7) . ?
C70 C73 1.412(8) . ?
C71 C73 1.409(8) . ?
C72 C73 1.422(7) . ?
C74 N6 1.484(7) . ?
C74 C75 1.525(9) . ?
C75 C76 1.562(10) . ?
C77 Cl3 1.691(8) . ?
C77 Cl2 1.779(7) . ?
C78 Cl5 1.732(8) . ?
C78 Cl4 1.770(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.2(5) . . ?
C1 C2 C3 120.8(5) . . ?
C4 C3 C2 118.7(5) . . ?
C5 C4 C3 120.8(5) . . ?
C4 C5 C6 120.9(4) . . ?
C5 C6 C1 117.6(4) . . ?
C5 C6 C7 120.4(4) . . ?
C1 C6 C7 121.9(4) . . ?
N1 C7 C8 107.7(4) . . ?
N1 C7 C6 122.9(4) . . ?
C8 C7 C6 129.4(4) . . ?
C7 C8 C9 107.8(4) . . ?
C10 C9 C8 107.4(4) . . ?
N1 C10 C9 107.2(4) . . ?
N1 C10 C11 126.0(4) . . ?
C9 C10 C11 126.8(4) . . ?
O1 C11 C12 127.3(4) . . ?
O1 C11 C10 112.8(4) . . ?
C12 C11 C10 119.9(4) . . ?
C11 C12 C13 126.3(4) . . ?
O2 C13 C12 125.6(4) . . ?
O2 C13 C14 114.9(4) . . ?
C12 C13 C14 119.5(4) . . ?
C15 C14 N2 106.2(4) . . ?
C15 C14 C13 128.4(4) . . ?
N2 C14 C13 125.3(4) . . ?
C14 C15 C16 108.5(4) . . ?
C17 C16 C15 108.0(4) . . ?
N2 C17 C16 106.9(4) . . ?
N2 C17 C18 123.5(4) . . ?
C16 C17 C18 129.6(4) . . ?
C19 C18 C23 117.8(4) . . ?
C19 C18 C17 120.1(4) . . ?
C23 C18 C17 122.1(4) . . ?
C20 C19 C18 121.1(4) . . ?
C19 C20 C21 120.5(5) . . ?
C22 C21 C20 119.5(4) . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 C18 120.7(4) . . ?
C33 C24 C25 118.9(4) . . ?
C33 C24 Pt1 114.2(3) . . ?
C25 C24 Pt1 126.6(3) . . ?
C26 C25 C24 120.5(4) . . ?
C25 C26 C27 121.1(5) . . ?
C26 C27 C32 119.1(4) . . ?
C26 C27 C28 120.8(5) . . ?
C32 C27 C28 120.0(4) . . ?
C29 C28 C27 120.3(5) . . ?
C28 C29 C30 119.5(5) . . ?
C31 C30 C29 121.9(5) . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 C34 118.8(4) . . ?
C32 C31 C34 121.5(4) . . ?
C27 C32 C31 117.2(4) . . ?
C27 C32 C33 117.3(4) . . ?
C31 C32 C33 125.1(4) . . ?
C24 C33 C32 119.8(4) . . ?
C24 C33 C40 112.5(4) . . ?
C32 C33 C40 127.4(4) . . ?
C35 C34 C39 118.1(5) . . ?
C35 C34 C31 121.5(5) . . ?
C39 C34 C31 120.4(4) . . ?
C34 C35 C36 119.3(7) . . ?
C37 C36 C35 121.6(6) . . ?
C36 C37 C38 120.1(6) . . ?
C39 C38 C37 119.5(7) . . ?
C38 C39 C34 121.3(6) . . ?
N3 C40 C41 118.8(4) . . ?
N3 C40 C33 113.0(4) . . ?
C41 C40 C33 128.0(4) . . ?
C42 C41 C46 119.0(4) . . ?
C42 C41 C40 122.2(4) . . ?
C46 C41 C40 118.7(4) . . ?
C43 C42 C41 120.9(5) . . ?
C42 C43 C44 119.7(5) . . ?
C45 C44 C43 121.0(5) . . ?
C44 C45 C46 119.8(5) . . ?
C47 C46 C41 118.7(4) . . ?
C47 C46 C45 121.7(5) . . ?
C41 C46 C45 119.5(5) . . ?
C48 C47 C46 119.3(5) . . ?
C47 C48 N3 121.5(4) . . ?
C7 N1 C10 109.9(4) . . ?
C17 N2 C14 110.3(3) . . ?
C40 N3 C48 121.1(4) . . ?
C40 N3 Pt1 115.6(3) . . ?
C48 N3 Pt1 123.0(3) . . ?
C11 O1 Pt1 123.7(3) . . ?
C13 O2 Pt1 122.8(3) . . ?
C24 Pt1 N3 80.91(16) . . ?
C24 Pt1 O1 92.02(15) . . ?
N3 Pt1 O1 172.92(14) . . ?
C24 Pt1 O2 173.92(15) . . ?
N3 Pt1 O2 94.70(14) . . ?
O1 Pt1 O2 92.38(12) . . ?
C50 C49 N6 123.0(5) . . ?
C50 C49 C71 118.9(5) . . ?
N6 C49 C71 118.1(5) . . ?
C51 C50 C49 119.7(5) . . ?
C50 C51 C52 123.5(6) . . ?
C51 C52 C53 118.4(6) . . ?
N4 C53 C52 121.3(5) . . ?
N4 C53 C71 119.7(5) . . ?
C52 C53 C71 119.1(5) . . ?
N4 C54 C55 113.4(5) . . ?
C54 C55 C56 110.1(5) . . ?
N4 C57 C58 121.0(6) . . ?
N4 C57 C72 119.7(5) . . ?
C58 C57 C72 119.3(5) . . ?
C59 C58 C57 118.6(5) . . ?
C60 C59 C58 123.5(5) . . ?
C59 C60 C61 119.4(5) . . ?
N5 C61 C60 122.4(5) . . ?
N5 C61 C72 119.3(5) . . ?
C60 C61 C72 118.4(5) . . ?
N5 C62 C63 113.9(4) . . ?
C62 C63 C64 112.1(5) . . ?
N5 C65 C66 121.5(5) . . ?
N5 C65 C70 118.8(5) . . ?
C66 C65 C70 119.7(5) . . ?
C67 C66 C65 119.1(5) . . ?
C66 C67 C68 122.7(6) . . ?
C69 C68 C67 119.7(5) . . ?
C68 C69 N6 123.0(5) . . ?
C68 C69 C70 118.7(5) . . ?
N6 C69 C70 118.3(5) . . ?
C73 C70 C65 120.7(5) . . ?
C73 C70 C69 119.3(5) . . ?
C65 C70 C69 120.0(5) . . ?
C73 C71 C53 120.3(5) . . ?
C73 C71 C49 119.3(5) . . ?
C53 C71 C49 120.4(5) . . ?
C57 C72 C73 119.8(5) . . ?
C57 C72 C61 120.9(5) . . ?
C73 C72 C61 119.3(5) . . ?
C71 C73 C70 121.3(5) . . ?
C71 C73 C72 119.2(5) . . ?
C70 C73 C72 119.6(5) . . ?
N6 C74 C75 110.7(5) . . ?
C74 C75 C76 107.6(6) . . ?
C53 N4 C57 121.2(5) . . ?
C53 N4 C54 119.8(5) . . ?
C57 N4 C54 118.9(5) . . ?
C65 N5 C61 122.0(5) . . ?
C65 N5 C62 117.9(5) . . ?
C61 N5 C62 120.1(4) . . ?
C49 N6 C69 123.6(5) . . ?
C49 N6 C74 118.9(5) . . ?
C69 N6 C74 117.5(5) . . ?
Cl3 C77 Cl2 113.1(3) . . ?
Cl5 C78 Cl4 113.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(10) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 C6 -0.2(10) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 -177.0(5) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
C2 C1 C6 C7 177.0(6) . . . . ?
C5 C6 C7 N1 -158.6(5) . . . . ?
C1 C6 C7 N1 24.7(8) . . . . ?
C5 C6 C7 C8 25.0(8) . . . . ?
C1 C6 C7 C8 -151.8(6) . . . . ?
N1 C7 C8 C9 0.6(6) . . . . ?
C6 C7 C8 C9 177.5(5) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C8 C9 C10 N1 -0.6(6) . . . . ?
C8 C9 C10 C11 178.6(5) . . . . ?
N1 C10 C11 O1 -172.8(4) . . . . ?
C9 C10 C11 O1 8.2(7) . . . . ?
N1 C10 C11 C12 8.5(7) . . . . ?
C9 C10 C11 C12 -170.5(5) . . . . ?
O1 C11 C12 C13 2.4(7) . . . . ?
C10 C11 C12 C13 -179.1(4) . . . . ?
C11 C12 C13 O2 -5.9(7) . . . . ?
C11 C12 C13 C14 174.2(4) . . . . ?
O2 C13 C14 C15 -3.8(7) . . . . ?
C12 C13 C14 C15 176.2(4) . . . . ?
O2 C13 C14 N2 174.8(4) . . . . ?
C12 C13 C14 N2 -5.3(6) . . . . ?
N2 C14 C15 C16 -0.9(5) . . . . ?
C13 C14 C15 C16 177.8(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 N2 0.7(5) . . . . ?
C15 C16 C17 C18 179.3(4) . . . . ?
N2 C17 C18 C19 -166.8(4) . . . . ?
C16 C17 C18 C19 14.9(8) . . . . ?
N2 C17 C18 C23 14.7(7) . . . . ?
C16 C17 C18 C23 -163.6(5) . . . . ?
C23 C18 C19 C20 -1.1(7) . . . . ?
C17 C18 C19 C20 -179.7(4) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C19 C20 C21 C22 -0.7(8) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 C18 -0.3(7) . . . . ?
C19 C18 C23 C22 0.7(7) . . . . ?
C17 C18 C23 C22 179.2(4) . . . . ?
C33 C24 C25 C26 3.3(7) . . . . ?
Pt1 C24 C25 C26 -170.3(4) . . . . ?
C24 C25 C26 C27 7.0(8) . . . . ?
C25 C26 C27 C32 -3.2(8) . . . . ?
C25 C26 C27 C28 173.6(5) . . . . ?
C26 C27 C28 C29 -172.4(5) . . . . ?
C32 C27 C28 C29 4.4(8) . . . . ?
C27 C28 C29 C30 6.5(9) . . . . ?
C28 C29 C30 C31 -7.5(9) . . . . ?
C29 C30 C31 C32 -2.6(8) . . . . ?
C29 C30 C31 C34 170.5(5) . . . . ?
C26 C27 C32 C31 162.8(5) . . . . ?
C28 C27 C32 C31 -14.1(7) . . . . ?
C26 C27 C32 C33 -10.4(7) . . . . ?
C28 C27 C32 C33 172.7(4) . . . . ?
C30 C31 C32 C27 13.1(7) . . . . ?
C34 C31 C32 C27 -159.7(4) . . . . ?
C30 C31 C32 C33 -174.2(5) . . . . ?
C34 C31 C32 C33 12.9(7) . . . . ?
C25 C24 C33 C32 -17.4(7) . . . . ?
Pt1 C24 C33 C32 157.0(3) . . . . ?
C25 C24 C33 C40 167.6(4) . . . . ?
Pt1 C24 C33 C40 -18.0(5) . . . . ?
C27 C32 C33 C24 20.8(6) . . . . ?
C31 C32 C33 C24 -151.8(5) . . . . ?
C27 C32 C33 C40 -165.1(4) . . . . ?
C31 C32 C33 C40 22.3(7) . . . . ?
C30 C31 C34 C35 47.1(7) . . . . ?
C32 C31 C34 C35 -140.0(5) . . . . ?
C30 C31 C34 C39 -132.4(5) . . . . ?
C32 C31 C34 C39 40.5(7) . . . . ?
C39 C34 C35 C36 -3.4(8) . . . . ?
C31 C34 C35 C36 177.1(5) . . . . ?
C34 C35 C36 C37 0.8(11) . . . . ?
C35 C36 C37 C38 0.6(12) . . . . ?
C36 C37 C38 C39 0.9(10) . . . . ?
C37 C38 C39 C34 -3.7(9) . . . . ?
C35 C34 C39 C38 4.9(7) . . . . ?
C31 C34 C39 C38 -175.6(5) . . . . ?
C24 C33 C40 N3 21.6(5) . . . . ?
C32 C33 C40 N3 -152.9(4) . . . . ?
C24 C33 C40 C41 -153.2(4) . . . . ?
C32 C33 C40 C41 32.3(7) . . . . ?
N3 C40 C41 C42 -162.8(4) . . . . ?
C33 C40 C41 C42 11.7(7) . . . . ?
N3 C40 C41 C46 13.9(6) . . . . ?
C33 C40 C41 C46 -171.6(4) . . . . ?
C46 C41 C42 C43 3.2(7) . . . . ?
C40 C41 C42 C43 179.9(5) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C42 C43 C44 C45 -2.7(9) . . . . ?
C43 C44 C45 C46 2.0(9) . . . . ?
C42 C41 C46 C47 173.4(4) . . . . ?
C40 C41 C46 C47 -3.5(7) . . . . ?
C42 C41 C46 C45 -3.8(7) . . . . ?
C40 C41 C46 C45 179.3(5) . . . . ?
C44 C45 C46 C47 -175.8(5) . . . . ?
C44 C45 C46 C41 1.3(8) . . . . ?
C41 C46 C47 C48 -6.9(7) . . . . ?
C45 C46 C47 C48 170.3(5) . . . . ?
C46 C47 C48 N3 7.3(7) . . . . ?
C8 C7 N1 C10 -1.0(6) . . . . ?
C6 C7 N1 C10 -178.1(4) . . . . ?
C9 C10 N1 C7 1.0(5) . . . . ?
C11 C10 N1 C7 -178.2(4) . . . . ?
C16 C17 N2 C14 -1.3(5) . . . . ?
C18 C17 N2 C14 -180.0(4) . . . . ?
C15 C14 N2 C17 1.4(5) . . . . ?
C13 C14 N2 C17 -177.4(4) . . . . ?
C41 C40 N3 C48 -14.0(6) . . . . ?
C33 C40 N3 C48 170.6(4) . . . . ?
C41 C40 N3 Pt1 159.9(3) . . . . ?
C33 C40 N3 Pt1 -15.4(5) . . . . ?
C47 C48 N3 C40 3.5(7) . . . . ?
C47 C48 N3 Pt1 -170.0(4) . . . . ?
C12 C11 O1 Pt1 10.6(6) . . . . ?
C10 C11 O1 Pt1 -167.9(3) . . . . ?
C12 C13 O2 Pt1 -4.1(6) . . . . ?
C14 C13 O2 Pt1 175.8(3) . . . . ?
N6 C49 C50 C51 -176.4(5) . . . . ?
C71 C49 C50 C51 2.9(8) . . . . ?
C49 C50 C51 C52 -0.8(9) . . . . ?
C50 C51 C52 C53 -2.1(8) . . . . ?
C51 C52 C53 N4 -176.9(5) . . . . ?
C51 C52 C53 C71 2.8(7) . . . . ?
N4 C54 C55 C56 -179.6(5) . . . . ?
N4 C57 C58 C59 179.0(5) . . . . ?
C72 C57 C58 C59 0.5(8) . . . . ?
C57 C58 C59 C60 -0.9(9) . . . . ?
C58 C59 C60 C61 0.0(9) . . . . ?
C59 C60 C61 N5 -177.0(5) . . . . ?
C59 C60 C61 C72 1.3(8) . . . . ?
N5 C62 C63 C64 -175.3(6) . . . . ?
N5 C65 C66 C67 179.2(5) . . . . ?
C70 C65 C66 C67 -0.5(7) . . . . ?
C65 C66 C67 C68 -0.8(8) . . . . ?
C66 C67 C68 C69 2.0(8) . . . . ?
C67 C68 C69 N6 177.1(5) . . . . ?
C67 C68 C69 C70 -1.7(8) . . . . ?
N5 C65 C70 C73 2.7(7) . . . . ?
C66 C65 C70 C73 -177.6(4) . . . . ?
N5 C65 C70 C69 -179.0(4) . . . . ?
C66 C65 C70 C69 0.7(7) . . . . ?
C68 C69 C70 C73 178.7(5) . . . . ?
N6 C69 C70 C73 -0.2(7) . . . . ?
C68 C69 C70 C65 0.4(7) . . . . ?
N6 C69 C70 C65 -178.5(4) . . . . ?
N4 C53 C71 C73 -1.7(7) . . . . ?
C52 C53 C71 C73 178.6(5) . . . . ?
N4 C53 C71 C49 179.0(5) . . . . ?
C52 C53 C71 C49 -0.7(7) . . . . ?
C50 C49 C71 C73 178.5(5) . . . . ?
N6 C49 C71 C73 -2.1(7) . . . . ?
C50 C49 C71 C53 -2.2(7) . . . . ?
N6 C49 C71 C53 177.2(5) . . . . ?
N4 C57 C72 C73 3.3(8) . . . . ?
C58 C57 C72 C73 -178.2(5) . . . . ?
N4 C57 C72 C61 -177.7(5) . . . . ?
C58 C57 C72 C61 0.8(8) . . . . ?
N5 C61 C72 C57 176.7(5) . . . . ?
C60 C61 C72 C57 -1.7(7) . . . . ?
N5 C61 C72 C73 -4.3(7) . . . . ?
C60 C61 C72 C73 177.3(4) . . . . ?
C53 C71 C73 C70 179.7(5) . . . . ?
C49 C71 C73 C70 -1.0(7) . . . . ?
C53 C71 C73 C72 -0.1(7) . . . . ?
C49 C71 C73 C72 179.1(4) . . . . ?
C65 C70 C73 C71 -179.5(4) . . . . ?
C69 C70 C73 C71 2.2(7) . . . . ?
C65 C70 C73 C72 0.3(7) . . . . ?
C69 C70 C73 C72 -178.0(4) . . . . ?
C57 C72 C73 C71 -0.6(7) . . . . ?
C61 C72 C73 C71 -179.7(4) . . . . ?
C57 C72 C73 C70 179.5(5) . . . . ?
C61 C72 C73 C70 0.5(7) . . . . ?
N6 C74 C75 C76 176.8(6) . . . . ?
C52 C53 N4 C57 -175.8(5) . . . . ?
C71 C53 N4 C57 4.5(8) . . . . ?
C52 C53 N4 C54 9.1(7) . . . . ?
C71 C53 N4 C54 -170.5(5) . . . . ?
C58 C57 N4 C53 176.3(5) . . . . ?
C72 C57 N4 C53 -5.3(8) . . . . ?
C58 C57 N4 C54 -8.6(8) . . . . ?
C72 C57 N4 C54 169.8(5) . . . . ?
C55 C54 N4 C53 -93.7(6) . . . . ?
C55 C54 N4 C57 91.1(6) . . . . ?
C66 C65 N5 C61 173.6(5) . . . . ?
C70 C65 N5 C61 -6.7(7) . . . . ?
C66 C65 N5 C62 -7.1(7) . . . . ?
C70 C65 N5 C62 172.6(4) . . . . ?
C60 C61 N5 C65 -174.1(5) . . . . ?
C72 C61 N5 C65 7.5(7) . . . . ?
C60 C61 N5 C62 6.5(7) . . . . ?
C72 C61 N5 C62 -171.8(4) . . . . ?
C63 C62 N5 C65 87.9(6) . . . . ?
C63 C62 N5 C61 -92.7(6) . . . . ?
C50 C49 N6 C69 -176.4(5) . . . . ?
C71 C49 N6 C69 4.3(7) . . . . ?
C50 C49 N6 C74 2.4(8) . . . . ?
C71 C49 N6 C74 -177.0(5) . . . . ?
C68 C69 N6 C49 178.0(5) . . . . ?
C70 C69 N6 C49 -3.1(7) . . . . ?
C68 C69 N6 C74 -0.7(7) . . . . ?
C70 C69 N6 C74 178.1(5) . . . . ?
C75 C74 N6 C49 -90.3(7) . . . . ?
C75 C74 N6 C69 88.5(7) . . . . ?

_refine_diff_density_max         1.336
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.067



