# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_200916maeda3_rev
_database_code_depnum_ccdc_archive 'CCDC 2158662'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;

_vrf_PLAT972_200916maeda3_rev    
;
PROBLEM: 
Check Calcd Resid. Dens.  0.82A   From Pt2            -3.81 eA-3 
Check Calcd Resid. Dens.  0.94A   From Pt2            -3.54 eA-3
RESPONSE: The large peaks around Pt atom are the ghost peaks 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         'C23 H19 N3 O3 Pt, C H2 Cl2 '
_chemical_formula_sum            'C24 H21 Cl2 N3 O3 Pt'
_chemical_formula_weight         665.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   21.7245(4)
_cell_length_b                   8.15100(10)
_cell_length_c                   27.6097(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.074(2)
_cell_angle_gamma                90
_cell_volume                     4647.79(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    47607
_cell_measurement_theta_min      2.3170
_cell_measurement_theta_max      74.2800

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    13.681
_shelx_estimated_absorpt_T_min   0.171
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            56421
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         66.994
_diffrn_reflns_theta_full        66.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8254
_reflns_number_gt                8028
_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       ?
_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)+(0.0829P)²+53.2769P] 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         8254
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl 0.6764(3) -0.2712(7) 0.72006(17) 0.1147(16) Uani 1 1 d . . . . .
Cl2 Cl 0.6407(3) 0.0235(6) 0.6577(2) 0.1163(15) Uani 1 1 d . . . . .
Cl3 Cl 0.5284(2) -0.0577(9) 0.7527(2) 0.136(2) Uani 1 1 d . . . . .
Cl4 Cl 0.3911(3) -0.0470(7) 0.7407(3) 0.159(3) Uani 1 1 d . . . . .
O1 O 0.0804(3) 0.2229(8) 0.4236(2) 0.0422(14) Uani 1 1 d . . . . .
O2 O -0.0409(3) 0.0986(9) 0.4350(2) 0.0471(15) Uani 1 1 d . . . . .
N1 N -0.0030(4) 0.2836(10) 0.5319(3) 0.0409(17) Uani 1 1 d . . . . .
O3 O 0.4223(3) 0.7888(9) 0.5092(3) 0.0524(17) Uani 1 1 d . . . . .
O4 O 0.4848(3) 0.5837(10) 0.5998(3) 0.0559(18) Uani 1 1 d . . . . .
O5 O 0.7860(3) 0.3751(10) 0.6057(3) 0.0579(19) Uani 1 1 d . . . . .
O6 O 0.2382(4) 0.6904(11) 0.6229(3) 0.0599(19) Uani 1 1 d . . . . .
N2 N -0.1475(4) -0.0803(11) 0.3950(3) 0.050(2) Uani 1 1 d . . . . .
H1 H -0.1395 -0.0565 0.4275 0.060 Uiso 1 1 calc R U . . .
N3 N 0.1435(4) 0.2854(11) 0.3559(3) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.1534 0.3535 0.3819 0.060 Uiso 1 1 calc R U . . .
N4 N 0.5487(5) 0.7395(10) 0.4866(4) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.5962(5) 0.5549(12) 0.5661(4) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.1047(4) 0.3835(12) 0.5210(3) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.1627(4) 0.4323(13) 0.5140(3) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.1728 0.3945 0.4848 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2060(5) 0.5332(13) 0.5478(4) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.2454 0.5630 0.5421 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0912(4) 0.4456(13) 0.5641(3) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.0309(4) 0.3890(12) 0.5700(3) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.3799(5) 0.7117(13) 0.5772(4) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.3439 0.7292 0.5892 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0543(4) 0.1551(13) 0.3792(3) 0.044(2) Uani 1 1 d . . . . .
C9 C -0.0616(5) 0.2267(13) 0.5322(4) 0.048(2) Uani 1 1 d . . . . .
H6 H -0.0850 0.1561 0.5054 0.058 Uiso 1 1 calc R U . . .
N5 N 0.3154(5) 0.9611(12) 0.4594(4) 0.062(2) Uani 1 1 d . . . . .
H7 H 0.3449 0.9581 0.4437 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3651(4) 0.5100(15) 0.6617(4) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.3251 0.5613 0.6443 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6086(5) 0.6881(12) 0.4920(4) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.3786(5) 0.7911(13) 0.5315(4) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.0949(4) 0.1708(14) 0.3459(4) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.1344(4) 0.5484(13) 0.5989(3) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.1243 0.5881 0.6279 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0051(5) 0.4337(14) 0.6084(4) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.0279 0.5068 0.6347 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4287(5) 0.6108(14) 0.6062(4) 0.049(2) Uani 1 1 d . . . . .
C17 C -0.0041(4) 0.0755(13) 0.3621(3) 0.045(2) Uani 1 1 d . . . . .
H11 H -0.0163 0.0356 0.3281 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6383(5) 0.5896(12) 0.5368(4) 0.048(2) Uani 1 1 d . . . . .
C19 C -0.0550(5) 0.3690(13) 0.6077(4) 0.051(2) Uani 1 1 d . . . . .
H12 H -0.0728 0.3963 0.6340 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6372(6) 0.7276(14) 0.4545(4) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.6795 0.6896 0.4571 0.064 Uiso 1 1 calc R U . . .
C21 C -0.1080(4) -0.0432(12) 0.3666(4) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.4677(5) 0.4337(14) 0.6842(4) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.5084 0.4232 0.6850 0.079 Uiso 1 1 calc R U . . .
C22 C -0.0484(4) 0.0463(12) 0.3896(3) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.1918(4) 0.5922(14) 0.5909(4) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4208(5) 0.5245(14) 0.6494(4) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.7227(4) 0.4307(14) 0.5945(4) 0.048(2) Uani 1 1 d . . . . .
C26 C -0.0881(5) 0.2663(14) 0.5690(4) 0.049(2) Uani 1 1 d . . . . .
H15 H -0.1291 0.2236 0.5680 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0948(5) 0.0912(14) 0.3020(4) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.0657 0.0068 0.2854 0.061 Uiso 1 1 calc R U . . .
C28 C -0.1382(5) -0.1038(14) 0.3178(4) 0.051(2) Uani 1 1 d . . . . .
H17 H -0.1221 -0.0971 0.2896 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6829(5) 0.3958(14) 0.6232(4) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.6981 0.3278 0.6524 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5150(6) 0.8330(13) 0.4466(4) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.4727 0.8687 0.4447 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6204(5) 0.4592(14) 0.6097(4) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.5938 0.4369 0.6306 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7001(5) 0.5243(14) 0.5509(4) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.7272 0.5441 0.5304 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1742(5) 0.2786(15) 0.3199(4) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.2093 0.3458 0.3185 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3202(5) 0.8842(13) 0.5040(4) 0.053(2) Uani 1 1 d . . . . .
C35 C 0.6020(7) 0.8255(17) 0.4123(5) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.6210 0.8548 0.3868 0.084 Uiso 1 1 calc R U . . .
C36 C -0.1969(5) -0.1767(15) 0.3179(4) 0.055(3) Uani 1 1 d . . . . .
H24 H -0.2278 -0.2280 0.2899 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4394(6) 0.3616(17) 0.7177(4) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.4600 0.2919 0.7456 0.076 Uiso 1 1 calc R U . . .
C38 C -0.2008(5) -0.1596(15) 0.3657(4) 0.057(3) Uani 1 1 d . . . . .
H26 H -0.2355 -0.1973 0.3768 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5403(6) 0.8777(16) 0.4085(4) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.5160 0.9425 0.3805 0.074 Uiso 1 1 calc R U . . .
C40 C 0.2637(5) 0.9244(14) 0.5164(5) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.2531 0.8900 0.5457 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2307(5) 0.7333(16) 0.6709(4) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.1925 0.8036 0.6654 0.087 Uiso 1 1 calc R U . . .
H30 H 0.2693 0.7924 0.6914 0.087 Uiso 1 1 calc R U . . .
H31 H 0.2252 0.6334 0.6889 0.087 Uiso 1 1 calc R U . . .
C42 C 0.1453(6) 0.1567(17) 0.2860(4) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.1571 0.1231 0.2572 0.076 Uiso 1 1 calc R U . . .
C43 C 0.2259(5) 1.0260(15) 0.4767(5) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.1851 1.0734 0.4744 0.080 Uiso 1 1 calc R U . . .
C44 C 0.8084(6) 0.2660(17) 0.6487(5) 0.067(3) Uani 1 1 d . . . . .
H34 H 0.8094 0.3247 0.6800 0.101 Uiso 1 1 calc R U . . .
H35 H 0.8521 0.2273 0.6515 0.101 Uiso 1 1 calc R U . . .
H36 H 0.7791 0.1720 0.6441 0.101 Uiso 1 1 calc R U . . .
C45 C 0.2587(6) 1.0427(16) 0.4427(5) 0.070(3) Uani 1 1 d . . . . .
H37 H 0.2441 1.1028 0.4117 0.084 Uiso 1 1 calc R U . . .
C46 C 0.3759(6) 0.4111(19) 0.7024(5) 0.074(4) Uani 1 1 d . . . . .
H38 H 0.3445 0.3803 0.7182 0.089 Uiso 1 1 calc R U . . .
C47 C 0.4609(10) -0.169(3) 0.7528(7) 0.114(6) Uani 1 1 d . . . . .
H39 H 0.4692 -0.2227 0.7864 0.137 Uiso 1 1 calc R U . . .
H40 H 0.4532 -0.2560 0.7266 0.137 Uiso 1 1 calc R U . . .
C48 C 0.6236(15) -0.181(3) 0.6658(9) 0.176(13) Uani 1 1 d . . . . .
H41 H 0.6251 -0.2434 0.6355 0.212 Uiso 1 1 calc R U . . .
H42 H 0.5789 -0.1885 0.6677 0.212 Uiso 1 1 calc R U . . .
Pt1 Pt 0.03631(2) 0.24215(5) 0.47721(2) 0.03819(14) Uani 1 1 d . . . . .
Pt2 Pt 0.51090(2) 0.66622(6) 0.54079(2) 0.04884(16) 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
Cl1 C48 1.74(2) . ?
Cl2 C48 1.74(2) . ?
Cl3 C47 1.73(2) . ?
Cl4 C47 1.75(2) . ?
O1 C8 1.304(11) . ?
O1 Pt1 2.002(6) . ?
O2 C22 1.285(11) . ?
O2 Pt1 2.081(7) . ?
N1 C9 1.357(13) . ?
N1 C6 1.381(13) . ?
N1 Pt1 1.981(8) . ?
O3 C12 1.282(13) . ?
O3 Pt2 2.102(7) . ?
O4 C16 1.304(11) . ?
O4 Pt2 2.000(7) . ?
O5 C25 1.388(11) . ?
O5 C44 1.442(14) . ?
O6 C23 1.372(12) . ?
O6 C41 1.429(13) . ?
N2 C38 1.354(14) . ?
N2 C21 1.363(12) . ?
N2 H1 0.8800 . ?
N3 C33 1.358(13) . ?
N3 C13 1.371(14) . ?
N3 H2 0.8800 . ?
N4 C11 1.332(14) . ?
N4 C30 1.355(14) . ?
N4 Pt2 2.008(9) . ?
C1 C31 1.394(14) . ?
C1 C18 1.422(14) . ?
C1 Pt2 1.986(10) . ?
C2 C3 1.391(13) . ?
C2 C5 1.406(13) . ?
C2 Pt1 1.970(10) . ?
C3 C4 1.374(14) . ?
C3 H3 0.9500 . ?
C4 C23 1.402(14) . ?
C4 H4 0.9500 . ?
C5 C14 1.394(14) . ?
C5 C6 1.445(13) . ?
C6 C15 1.394(13) . ?
C7 C16 1.383(14) . ?
C7 C12 1.411(16) . ?
C7 H5 0.9500 . ?
C8 C17 1.373(14) . ?
C8 C13 1.463(13) . ?
C9 C26 1.353(15) . ?
C9 H6 0.9500 . ?
N5 C45 1.348(14) . ?
N5 C34 1.358(15) . ?
N5 H7 0.8800 . ?
C10 C46 1.345(18) . ?
C10 C24 1.358(14) . ?
C10 H8 0.9500 . ?
C11 C20 1.401(15) . ?
C11 C18 1.448(15) . ?
C12 C34 1.470(14) . ?
C13 C27 1.373(14) . ?
C14 C23 1.380(13) . ?
C14 H9 0.9500 . ?
C15 C19 1.402(14) . ?
C15 H10 0.9500 . ?
C16 C24 1.441(15) . ?
C17 C22 1.419(13) . ?
C17 H11 0.9500 . ?
C18 C32 1.384(14) . ?
C19 C26 1.373(16) . ?
C19 H12 0.9500 . ?
C20 C35 1.423(17) . ?
C20 H13 0.9500 . ?
C21 C28 1.394(14) . ?
C21 C22 1.450(14) . ?
N6 C24 1.379(14) . ?
N6 C37 1.390(15) . ?
N6 H14 0.8800 . ?
C25 C29 1.371(14) . ?
C25 C32 1.381(15) . ?
C26 H15 0.9500 . ?
C27 C42 1.410(16) . ?
C27 H16 0.9500 . ?
C28 C36 1.407(15) . ?
C28 H17 0.9500 . ?
C29 C31 1.392(14) . ?
C29 H18 0.9500 . ?
C30 C39 1.378(16) . ?
C30 H19 0.9500 . ?
C31 H20 0.9500 . ?
C32 H21 0.9500 . ?
C33 C42 1.376(17) . ?
C33 H22 0.9500 . ?
C34 C40 1.410(15) . ?
C35 C39 1.380(18) . ?
C35 H23 0.9500 . ?
C36 C38 1.354(15) . ?
C36 H24 0.9500 . ?
C37 C46 1.373(18) . ?
C37 H25 0.9500 . ?
C38 H26 0.9500 . ?
C39 H27 0.9500 . ?
C40 C43 1.416(16) . ?
C40 H28 0.9500 . ?
C41 H29 0.9800 . ?
C41 H30 0.9800 . ?
C41 H31 0.9800 . ?
C42 H32 0.9500 . ?
C43 C45 1.350(19) . ?
C43 H33 0.9500 . ?
C44 H34 0.9800 . ?
C44 H35 0.9800 . ?
C44 H36 0.9800 . ?
C45 H37 0.9500 . ?
C46 H38 0.9500 . ?
C47 H39 0.9900 . ?
C47 H40 0.9900 . ?
C48 H41 0.9900 . ?
C48 H42 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
C8 O1 Pt1 124.1(6) . . ?
C22 O2 Pt1 124.7(6) . . ?
C9 N1 C6 119.2(8) . . ?
C9 N1 Pt1 124.9(7) . . ?
C6 N1 Pt1 115.6(6) . . ?
C12 O3 Pt2 121.9(7) . . ?
C16 O4 Pt2 124.6(6) . . ?
C25 O5 C44 116.3(8) . . ?
C23 O6 C41 117.9(8) . . ?
C38 N2 C21 109.6(9) . . ?
C38 N2 H1 125.2 . . ?
C21 N2 H1 125.2 . . ?
C33 N3 C13 110.3(9) . . ?
C33 N3 H2 124.8 . . ?
C13 N3 H2 124.8 . . ?
C11 N4 C30 122.0(10) . . ?
C11 N4 Pt2 115.8(8) . . ?
C30 N4 Pt2 122.2(8) . . ?
C31 C1 C18 117.8(9) . . ?
C31 C1 Pt2 128.2(7) . . ?
C18 C1 Pt2 113.8(7) . . ?
C3 C2 C5 116.8(9) . . ?
C3 C2 Pt1 128.7(7) . . ?
C5 C2 Pt1 114.5(7) . . ?
C4 C3 C2 122.4(9) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C23 119.9(9) . . ?
C3 C4 H4 120.1 . . ?
C23 C4 H4 120.1 . . ?
C14 C5 C2 121.8(9) . . ?
C14 C5 C6 123.7(9) . . ?
C2 C5 C6 114.5(9) . . ?
N1 C6 C15 119.8(9) . . ?
N1 C6 C5 113.7(8) . . ?
C15 C6 C5 126.5(9) . . ?
C16 C7 C12 126.2(10) . . ?
C16 C7 H5 116.9 . . ?
C12 C7 H5 116.9 . . ?
O1 C8 C17 127.4(9) . . ?
O1 C8 C13 112.6(9) . . ?
C17 C8 C13 120.0(9) . . ?
C26 C9 N1 122.7(10) . . ?
C26 C9 H6 118.7 . . ?
N1 C9 H6 118.7 . . ?
C45 N5 C34 110.1(11) . . ?
C45 N5 H7 124.9 . . ?
C34 N5 H7 124.9 . . ?
C46 C10 C24 108.8(10) . . ?
C46 C10 H8 125.6 . . ?
C24 C10 H8 125.6 . . ?
N4 C11 C20 119.2(10) . . ?
N4 C11 C18 115.5(10) . . ?
C20 C11 C18 125.3(10) . . ?
O3 C12 C7 127.5(9) . . ?
O3 C12 C34 114.2(10) . . ?
C7 C12 C34 118.2(10) . . ?
N3 C13 C27 106.9(9) . . ?
N3 C13 C8 120.6(9) . . ?
C27 C13 C8 132.5(10) . . ?
C23 C14 C5 119.6(9) . . ?
C23 C14 H9 120.2 . . ?
C5 C14 H9 120.2 . . ?
C6 C15 C19 118.9(10) . . ?
C6 C15 H10 120.6 . . ?
C19 C15 H10 120.6 . . ?
O4 C16 C7 127.0(10) . . ?
O4 C16 C24 112.8(9) . . ?
C7 C16 C24 120.3(9) . . ?
C8 C17 C22 127.2(9) . . ?
C8 C17 H11 116.4 . . ?
C22 C17 H11 116.4 . . ?
C32 C18 C1 120.1(10) . . ?
C32 C18 C11 126.1(10) . . ?
C1 C18 C11 113.7(9) . . ?
C26 C19 C15 120.1(9) . . ?
C26 C19 H12 120.0 . . ?
C15 C19 H12 120.0 . . ?
C11 C20 C35 119.0(11) . . ?
C11 C20 H13 120.5 . . ?
C35 C20 H13 120.5 . . ?
N2 C21 C28 106.6(9) . . ?
N2 C21 C22 119.7(9) . . ?
C28 C21 C22 133.7(9) . . ?
C24 N6 C37 107.7(10) . . ?
C24 N6 H14 126.1 . . ?
C37 N6 H14 126.1 . . ?
O2 C22 C17 124.4(9) . . ?
O2 C22 C21 114.8(8) . . ?
C17 C22 C21 120.8(9) . . ?
O6 C23 C14 124.6(9) . . ?
O6 C23 C4 115.8(9) . . ?
C14 C23 C4 119.6(10) . . ?
C10 C24 N6 107.7(10) . . ?
C10 C24 C16 126.3(9) . . ?
N6 C24 C16 125.8(9) . . ?
C29 C25 C32 120.0(9) . . ?
C29 C25 O5 124.2(9) . . ?
C32 C25 O5 115.8(9) . . ?
C9 C26 C19 119.2(10) . . ?
C9 C26 H15 120.4 . . ?
C19 C26 H15 120.4 . . ?
C13 C27 C42 108.0(10) . . ?
C13 C27 H16 126.0 . . ?
C42 C27 H16 126.0 . . ?
C21 C28 C36 107.6(9) . . ?
C21 C28 H17 126.2 . . ?
C36 C28 H17 126.2 . . ?
C25 C29 C31 120.5(10) . . ?
C25 C29 H18 119.7 . . ?
C31 C29 H18 119.7 . . ?
N4 C30 C39 121.9(11) . . ?
N4 C30 H19 119.1 . . ?
C39 C30 H19 119.1 . . ?
C29 C31 C1 120.8(9) . . ?
C29 C31 H20 119.6 . . ?
C1 C31 H20 119.6 . . ?
C25 C32 C18 120.7(9) . . ?
C25 C32 H21 119.7 . . ?
C18 C32 H21 119.7 . . ?
N3 C33 C42 107.6(10) . . ?
N3 C33 H22 126.2 . . ?
C42 C33 H22 126.2 . . ?
N5 C34 C40 106.5(9) . . ?
N5 C34 C12 121.2(10) . . ?
C40 C34 C12 132.2(11) . . ?
C39 C35 C20 119.9(11) . . ?
C39 C35 H23 120.1 . . ?
C20 C35 H23 120.1 . . ?
C38 C36 C28 106.8(9) . . ?
C38 C36 H24 126.6 . . ?
C28 C36 H24 126.6 . . ?
C46 C37 N6 106.4(11) . . ?
C46 C37 H25 126.8 . . ?
N6 C37 H25 126.8 . . ?
N2 C38 C36 109.4(10) . . ?
N2 C38 H26 125.3 . . ?
C36 C38 H26 125.3 . . ?
C30 C39 C35 118.0(11) . . ?
C30 C39 H27 121.0 . . ?
C35 C39 H27 121.0 . . ?
C34 C40 C43 106.8(11) . . ?
C34 C40 H28 126.6 . . ?
C43 C40 H28 126.6 . . ?
O6 C41 H29 109.5 . . ?
O6 C41 H30 109.5 . . ?
H29 C41 H30 109.5 . . ?
O6 C41 H31 109.5 . . ?
H29 C41 H31 109.5 . . ?
H30 C41 H31 109.5 . . ?
C33 C42 C27 107.2(10) . . ?
C33 C42 H32 126.4 . . ?
C27 C42 H32 126.4 . . ?
C45 C43 C40 107.0(10) . . ?
C45 C43 H33 126.5 . . ?
C40 C43 H33 126.5 . . ?
O5 C44 H34 109.5 . . ?
O5 C44 H35 109.5 . . ?
H34 C44 H35 109.5 . . ?
O5 C44 H36 109.5 . . ?
H34 C44 H36 109.5 . . ?
H35 C44 H36 109.5 . . ?
N5 C45 C43 109.6(11) . . ?
N5 C45 H37 125.2 . . ?
C43 C45 H37 125.2 . . ?
C10 C46 C37 109.3(11) . . ?
C10 C46 H38 125.4 . . ?
C37 C46 H38 125.4 . . ?
Cl3 C47 Cl4 112.7(12) . . ?
Cl3 C47 H39 109.0 . . ?
Cl4 C47 H39 109.0 . . ?
Cl3 C47 H40 109.0 . . ?
Cl4 C47 H40 109.0 . . ?
H39 C47 H40 107.8 . . ?
Cl2 C48 Cl1 114.0(14) . . ?
Cl2 C48 H41 108.8 . . ?
Cl1 C48 H41 108.8 . . ?
Cl2 C48 H42 108.8 . . ?
Cl1 C48 H42 108.8 . . ?
H41 C48 H42 107.6 . . ?
C2 Pt1 N1 81.6(4) . . ?
C2 Pt1 O1 93.2(3) . . ?
N1 Pt1 O1 174.1(3) . . ?
C2 Pt1 O2 174.9(3) . . ?
N1 Pt1 O2 93.4(3) . . ?
O1 Pt1 O2 91.7(3) . . ?
C1 Pt2 O4 91.7(3) . . ?
C1 Pt2 N4 81.1(4) . . ?
O4 Pt2 N4 172.6(3) . . ?
C1 Pt2 O3 175.8(4) . . ?
O4 Pt2 O3 92.5(3) . . ?
N4 Pt2 O3 94.8(3) . . ?

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
C5 C2 C3 C4 1.5(14) . . . . ?
Pt1 C2 C3 C4 179.5(8) . . . . ?
C2 C3 C4 C23 -0.8(15) . . . . ?
C3 C2 C5 C14 -1.3(14) . . . . ?
Pt1 C2 C5 C14 -179.6(7) . . . . ?
C3 C2 C5 C6 -179.1(8) . . . . ?
Pt1 C2 C5 C6 2.7(11) . . . . ?
C9 N1 C6 C15 0.9(13) . . . . ?
Pt1 N1 C6 C15 176.0(7) . . . . ?
C9 N1 C6 C5 -177.6(8) . . . . ?
Pt1 N1 C6 C5 -2.4(10) . . . . ?
C14 C5 C6 N1 -177.8(9) . . . . ?
C2 C5 C6 N1 -0.1(12) . . . . ?
C14 C5 C6 C15 3.8(16) . . . . ?
C2 C5 C6 C15 -178.5(9) . . . . ?
Pt1 O1 C8 C17 -5.2(14) . . . . ?
Pt1 O1 C8 C13 174.9(6) . . . . ?
C6 N1 C9 C26 -1.3(14) . . . . ?
Pt1 N1 C9 C26 -176.0(7) . . . . ?
C30 N4 C11 C20 -1.8(15) . . . . ?
Pt2 N4 C11 C20 177.0(8) . . . . ?
C30 N4 C11 C18 179.9(9) . . . . ?
Pt2 N4 C11 C18 -1.3(11) . . . . ?
Pt2 O3 C12 C7 -2.7(15) . . . . ?
Pt2 O3 C12 C34 179.4(6) . . . . ?
C16 C7 C12 O3 -2.1(19) . . . . ?
C16 C7 C12 C34 175.6(10) . . . . ?
C33 N3 C13 C27 -0.7(12) . . . . ?
C33 N3 C13 C8 -179.5(9) . . . . ?
O1 C8 C13 N3 -18.1(13) . . . . ?
C17 C8 C13 N3 161.9(9) . . . . ?
O1 C8 C13 C27 163.4(10) . . . . ?
C17 C8 C13 C27 -16.6(17) . . . . ?
C2 C5 C14 C23 0.5(15) . . . . ?
C6 C5 C14 C23 178.0(9) . . . . ?
N1 C6 C15 C19 0.5(14) . . . . ?
C5 C6 C15 C19 178.7(9) . . . . ?
Pt2 O4 C16 C7 -6.5(16) . . . . ?
Pt2 O4 C16 C24 174.7(7) . . . . ?
C12 C7 C16 O4 7.4(19) . . . . ?
C12 C7 C16 C24 -173.8(10) . . . . ?
O1 C8 C17 C22 -1.5(17) . . . . ?
C13 C8 C17 C22 178.4(9) . . . . ?
C31 C1 C18 C32 2.2(15) . . . . ?
Pt2 C1 C18 C32 178.1(8) . . . . ?
C31 C1 C18 C11 179.3(9) . . . . ?
Pt2 C1 C18 C11 -4.8(11) . . . . ?
N4 C11 C18 C32 -179.1(10) . . . . ?
C20 C11 C18 C32 2.7(17) . . . . ?
N4 C11 C18 C1 4.0(13) . . . . ?
C20 C11 C18 C1 -174.2(10) . . . . ?
C6 C15 C19 C26 -1.4(15) . . . . ?
N4 C11 C20 C35 1.7(16) . . . . ?
C18 C11 C20 C35 179.8(11) . . . . ?
C38 N2 C21 C28 -0.6(12) . . . . ?
C38 N2 C21 C22 178.4(9) . . . . ?
Pt1 O2 C22 C17 1.6(13) . . . . ?
Pt1 O2 C22 C21 -176.4(6) . . . . ?
C8 C17 C22 O2 3.4(16) . . . . ?
C8 C17 C22 C21 -178.7(9) . . . . ?
N2 C21 C22 O2 -6.8(13) . . . . ?
C28 C21 C22 O2 171.8(11) . . . . ?
N2 C21 C22 C17 175.1(9) . . . . ?
C28 C21 C22 C17 -6.2(17) . . . . ?
C41 O6 C23 C14 8.5(16) . . . . ?
C41 O6 C23 C4 -170.8(10) . . . . ?
C5 C14 C23 O6 -179.0(9) . . . . ?
C5 C14 C23 C4 0.3(15) . . . . ?
C3 C4 C23 O6 179.2(9) . . . . ?
C3 C4 C23 C14 -0.1(15) . . . . ?
C46 C10 C24 N6 -0.9(14) . . . . ?
C46 C10 C24 C16 175.7(11) . . . . ?
C37 N6 C24 C10 0.6(13) . . . . ?
C37 N6 C24 C16 -175.9(11) . . . . ?
O4 C16 C24 C10 -170.2(11) . . . . ?
C7 C16 C24 C10 10.8(18) . . . . ?
O4 C16 C24 N6 5.7(16) . . . . ?
C7 C16 C24 N6 -173.3(11) . . . . ?
C44 O5 C25 C29 3.8(16) . . . . ?
C44 O5 C25 C32 -175.0(10) . . . . ?
N1 C9 C26 C19 0.4(16) . . . . ?
C15 C19 C26 C9 1.0(15) . . . . ?
N3 C13 C27 C42 1.4(12) . . . . ?
C8 C13 C27 C42 180.0(11) . . . . ?
N2 C21 C28 C36 0.5(12) . . . . ?
C22 C21 C28 C36 -178.3(10) . . . . ?
C32 C25 C29 C31 -2.5(17) . . . . ?
O5 C25 C29 C31 178.8(10) . . . . ?
C11 N4 C30 C39 1.3(17) . . . . ?
Pt2 N4 C30 C39 -177.5(9) . . . . ?
C25 C29 C31 C1 2.1(18) . . . . ?
C18 C1 C31 C29 -1.9(16) . . . . ?
Pt2 C1 C31 C29 -177.1(8) . . . . ?
C29 C25 C32 C18 2.8(17) . . . . ?
O5 C25 C32 C18 -178.4(9) . . . . ?
C1 C18 C32 C25 -2.7(16) . . . . ?
C11 C18 C32 C25 -179.4(10) . . . . ?
C13 N3 C33 C42 -0.3(12) . . . . ?
C45 N5 C34 C40 -1.6(13) . . . . ?
C45 N5 C34 C12 -177.7(10) . . . . ?
O3 C12 C34 N5 -0.8(15) . . . . ?
C7 C12 C34 N5 -178.9(10) . . . . ?
O3 C12 C34 C40 -175.7(11) . . . . ?
C7 C12 C34 C40 6.2(18) . . . . ?
C11 C20 C35 C39 -1.0(19) . . . . ?
C21 C28 C36 C38 -0.2(13) . . . . ?
C24 N6 C37 C46 -0.2(14) . . . . ?
C21 N2 C38 C36 0.5(13) . . . . ?
C28 C36 C38 N2 -0.2(14) . . . . ?
N4 C30 C39 C35 -0.5(18) . . . . ?
C20 C35 C39 C30 0(2) . . . . ?
N5 C34 C40 C43 0.7(12) . . . . ?
C12 C34 C40 C43 176.2(11) . . . . ?
N3 C33 C42 C27 1.1(13) . . . . ?
C13 C27 C42 C33 -1.5(13) . . . . ?
C34 C40 C43 C45 0.5(13) . . . . ?
C34 N5 C45 C43 2.0(14) . . . . ?
C40 C43 C45 N5 -1.5(14) . . . . ?
C24 C10 C46 C37 0.8(15) . . . . ?
N6 C37 C46 C10 -0.4(15) . . . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -3.522
_refine_diff_density_rms         0.201

####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 2158663'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         'C22 H15 F2 N3 O2 Pt'
_chemical_formula_sum            'C22 H15 F2 N3 O2 Pt'
_chemical_formula_weight         586.46

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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -0.4810 3.4248 '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                   12.139(2)
_cell_length_b                   6.8997(13)
_cell_length_c                   22.664(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.348(7)
_cell_angle_gamma                90
_cell_volume                     1839.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51901
_cell_measurement_theta_min      1.014
_cell_measurement_theta_max      15.510

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.743
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6439
_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     0.4119
_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            51901
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.014
_diffrn_reflns_theta_max         15.510
_diffrn_reflns_theta_full        14.308
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4203
_reflns_number_gt                4138
_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       '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)+(0.0182P)²+1.0314P] 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         4203
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0459
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.65883(17) 0.7476(3) 0.55902(9) 0.0231(4) Uani 1 1 d . . . . .
H1 H 0.5904 0.7783 0.5702 0.028 Uiso 1 1 calc R U . . .
C2 C 0.75991(17) 0.7465(3) 0.60331(10) 0.0261(4) Uani 1 1 d . . . . .
H2 H 0.7614 0.7771 0.6444 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8588(2) 0.7001(3) 0.58691(12) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.9293 0.6966 0.6167 0.032 Uiso 1 1 calc R U . . .
C4 C 0.85442(17) 0.6589(3) 0.52667(11) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.9222 0.6281 0.5148 0.031 Uiso 1 1 calc R U . . .
C5 C 0.75095(18) 0.6625(3) 0.48347(10) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.73050(16) 0.6245(3) 0.41852(9) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.81134(17) 0.5906(3) 0.38624(10) 0.0274(4) Uani 1 1 d . . . . .
C8 C 0.78518(18) 0.5646(3) 0.32434(11) 0.0319(5) Uani 1 1 d . . . . .
H5 H 0.8422 0.5395 0.3032 0.038 Uiso 1 1 calc R U . . .
C9 C 0.67233(19) 0.5768(4) 0.29458(10) 0.0321(5) Uani 1 1 d . . . . .
C10 C 0.58673(17) 0.6111(3) 0.32338(9) 0.0271(4) Uani 1 1 d . . . . .
H6 H 0.5097 0.6184 0.3007 0.033 Uiso 1 1 calc R U . . .
C11 C 0.61509(16) 0.6346(3) 0.38611(9) 0.0227(4) Uani 1 1 d . . . . .
C12 C 0.24350(17) 0.9279(3) 0.61989(9) 0.0256(4) Uani 1 1 d . . . . .
H7 H 0.2676 0.9616 0.6618 0.031 Uiso 1 1 calc R U . . .
C13 C 0.13305(17) 0.9156(3) 0.58613(10) 0.0258(4) Uani 1 1 d . . . . .
H8 H 0.0670 0.9385 0.6004 0.031 Uiso 1 1 calc R U . . .
C14 C 0.13546(16) 0.8634(3) 0.52673(9) 0.0235(4) Uani 1 1 d . . . . .
H9 H 0.0714 0.8445 0.4933 0.028 Uiso 1 1 calc R U . . .
C15 C 0.24857(16) 0.8443(3) 0.52581(9) 0.0198(3) Uani 1 1 d . . . . .
C16 C 0.30341(17) 0.7925(2) 0.47836(10) 0.0190(4) Uani 1 1 d . . . . .
C17 C 0.23535(16) 0.7635(3) 0.41907(9) 0.0207(3) Uani 1 1 d . . . . .
H10 H 0.1561 0.7859 0.4130 0.025 Uiso 1 1 calc R U . . .
C18 C 0.27183(18) 0.7060(2) 0.36900(10) 0.0208(4) Uani 1 1 d . . . . .
C19 C 0.18828(19) 0.6782(3) 0.31137(10) 0.0224(4) Uani 1 1 d . . . . .
C20 C 0.07889(18) 0.7460(4) 0.29076(10) 0.0305(4) Uani 1 1 d . . . . .
H11 H 0.0396 0.8281 0.3123 0.037 Uiso 1 1 calc R U . . .
N1 N 0.65442(17) 0.7068(2) 0.50073(10) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.31204(14) 0.8835(3) 0.58306(7) 0.0234(3) Uani 1 1 d . . . . .
H14 H 0.3868 0.8803 0.5944 0.028 Uiso 1 1 calc R U . . .
C21 C 0.0361(2) 0.6710(4) 0.23165(11) 0.0356(5) Uani 1 1 d . . . . .
H12 H -0.0373 0.6940 0.2059 0.043 Uiso 1 1 calc R U . . .
C22 C 0.11925(19) 0.5595(3) 0.21810(10) 0.0315(4) Uani 1 1 d . . . . .
H13 H 0.1136 0.4891 0.1814 0.038 Uiso 1 1 calc R U . . .
N3 N 0.21153(14) 0.5668(3) 0.26619(8) 0.0255(3) Uani 1 1 d . . . . .
H15 H 0.2767 0.5084 0.2680 0.031 Uiso 1 1 calc R U . . .
O1 O 0.41136(12) 0.7765(2) 0.49474(7) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.37492(14) 0.6685(2) 0.36611(8) 0.0231(3) Uani 1 1 d . . . . .
F1 F 0.92313(10) 0.5851(2) 0.41564(6) 0.0329(3) Uani 1 1 d . . . . .
F2 F 0.64395(12) 0.5533(3) 0.23331(6) 0.0464(4) Uani 1 1 d . . . . .
Pt1 Pt 0.51044(2) 0.69678(2) 0.43633(2) 0.01858(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(3) . ?
C1 C2 1.379(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.359(3) . ?
C5 C6 1.455(3) . ?
C6 C7 1.382(3) . ?
C6 C11 1.413(3) . ?
C7 F1 1.356(2) . ?
C7 C8 1.371(3) . ?
C8 C9 1.371(3) . ?
C8 H5 0.9500 . ?
C9 F2 1.355(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.387(3) . ?
C10 H6 0.9500 . ?
C11 Pt1 1.9520(19) . ?
C12 N2 1.352(3) . ?
C12 C13 1.372(3) . ?
C12 H7 0.9500 . ?
C13 C14 1.401(3) . ?
C13 H8 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H9 0.9500 . ?
C15 N2 1.362(3) . ?
C15 C16 1.443(3) . ?
C16 O1 1.275(2) . ?
C16 C17 1.406(3) . ?
C17 C18 1.375(3) . ?
C17 H10 0.9500 . ?
C18 O2 1.295(3) . ?
C18 C19 1.454(3) . ?
C19 N3 1.364(3) . ?
C19 C20 1.376(3) . ?
C20 C21 1.410(3) . ?
C20 H11 0.9500 . ?
N1 Pt1 1.981(2) . ?
N2 H14 0.8800 . ?
C21 C22 1.363(3) . ?
C21 H12 0.9500 . ?
C22 N3 1.357(3) . ?
C22 H13 0.9500 . ?
N3 H15 0.8800 . ?
O1 Pt1 2.0712(15) . ?
O2 Pt1 1.9949(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.8(2) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.7(2) . . ?
N1 C5 C6 112.87(19) . . ?
C4 C5 C6 127.5(2) . . ?
C7 C6 C11 118.42(19) . . ?
C7 C6 C5 126.93(19) . . ?
C11 C6 C5 114.57(17) . . ?
F1 C7 C8 116.66(18) . . ?
F1 C7 C6 120.0(2) . . ?
C8 C7 C6 123.31(19) . . ?
C7 C8 C9 116.42(19) . . ?
C7 C8 H5 121.8 . . ?
C9 C8 H5 121.8 . . ?
F2 C9 C8 117.77(19) . . ?
F2 C9 C10 118.4(2) . . ?
C8 C9 C10 123.8(2) . . ?
C9 C10 C11 118.76(19) . . ?
C9 C10 H6 120.6 . . ?
C11 C10 H6 120.6 . . ?
C10 C11 C6 119.29(18) . . ?
C10 C11 Pt1 126.25(15) . . ?
C6 C11 Pt1 114.36(15) . . ?
N2 C12 C13 107.92(18) . . ?
N2 C12 H7 126.0 . . ?
C13 C12 H7 126.0 . . ?
C12 C13 C14 107.55(18) . . ?
C12 C13 H8 126.2 . . ?
C14 C13 H8 126.2 . . ?
C15 C14 C13 107.20(18) . . ?
C15 C14 H9 126.4 . . ?
C13 C14 H9 126.4 . . ?
N2 C15 C14 107.22(17) . . ?
N2 C15 C16 120.17(17) . . ?
C14 C15 C16 132.61(18) . . ?
O1 C16 C17 125.72(19) . . ?
O1 C16 C15 115.79(18) . . ?
C17 C16 C15 118.49(18) . . ?
C18 C17 C16 126.62(19) . . ?
C18 C17 H10 116.7 . . ?
C16 C17 H10 116.7 . . ?
O2 C18 C17 127.8(2) . . ?
O2 C18 C19 113.3(2) . . ?
C17 C18 C19 118.93(19) . . ?
N3 C19 C20 107.37(19) . . ?
N3 C19 C18 121.36(19) . . ?
C20 C19 C18 131.3(2) . . ?
C19 C20 C21 107.1(2) . . ?
C19 C20 H11 126.4 . . ?
C21 C20 H11 126.4 . . ?
C1 N1 C5 120.3(2) . . ?
C1 N1 Pt1 123.13(15) . . ?
C5 N1 Pt1 116.51(16) . . ?
C12 N2 C15 110.11(17) . . ?
C12 N2 H14 124.9 . . ?
C15 N2 H14 124.9 . . ?
C22 C21 C20 107.6(2) . . ?
C22 C21 H12 126.2 . . ?
C20 C21 H12 126.2 . . ?
N3 C22 C21 107.93(19) . . ?
N3 C22 H13 126.0 . . ?
C21 C22 H13 126.0 . . ?
C22 N3 C19 109.92(18) . . ?
C22 N3 H15 125.0 . . ?
C19 N3 H15 125.0 . . ?
C16 O1 Pt1 123.68(14) . . ?
C18 O2 Pt1 123.78(15) . . ?
C11 Pt1 N1 81.63(9) . . ?
C11 Pt1 O2 92.32(8) . . ?
N1 Pt1 O2 173.52(7) . . ?
C11 Pt1 O1 174.82(7) . . ?
N1 Pt1 O1 93.78(7) . . ?
O2 Pt1 O1 92.36(6) . . ?

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(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 N1 0.0(3) . . . . ?
C3 C4 C5 C6 179.55(19) . . . . ?
N1 C5 C6 C7 174.61(19) . . . . ?
C4 C5 C6 C7 -4.9(3) . . . . ?
N1 C5 C6 C11 -1.9(3) . . . . ?
C4 C5 C6 C11 178.6(2) . . . . ?
C11 C6 C7 F1 178.27(18) . . . . ?
C5 C6 C7 F1 1.9(3) . . . . ?
C11 C6 C7 C8 -0.5(3) . . . . ?
C5 C6 C7 C8 -176.9(2) . . . . ?
F1 C7 C8 C9 -177.9(2) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C7 C8 C9 F2 179.5(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
F2 C9 C10 C11 179.8(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C6 0.6(3) . . . . ?
C9 C10 C11 Pt1 176.76(17) . . . . ?
C7 C6 C11 C10 -0.3(3) . . . . ?
C5 C6 C11 C10 176.57(19) . . . . ?
C7 C6 C11 Pt1 -176.89(15) . . . . ?
C5 C6 C11 Pt1 -0.1(2) . . . . ?
N2 C12 C13 C14 -0.5(2) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C13 C14 C15 N2 0.2(2) . . . . ?
C13 C14 C15 C16 179.4(2) . . . . ?
N2 C15 C16 O1 3.7(3) . . . . ?
C14 C15 C16 O1 -175.5(2) . . . . ?
N2 C15 C16 C17 -176.57(18) . . . . ?
C14 C15 C16 C17 4.3(3) . . . . ?
O1 C16 C17 C18 2.6(3) . . . . ?
C15 C16 C17 C18 -177.11(19) . . . . ?
C16 C17 C18 O2 -0.4(3) . . . . ?
C16 C17 C18 C19 178.29(18) . . . . ?
O2 C18 C19 N3 19.6(3) . . . . ?
C17 C18 C19 N3 -159.26(19) . . . . ?
O2 C18 C19 C20 -161.1(2) . . . . ?
C17 C18 C19 C20 20.0(3) . . . . ?
N3 C19 C20 C21 0.4(3) . . . . ?
C18 C19 C20 C21 -178.9(2) . . . . ?
C2 C1 N1 C5 0.0(3) . . . . ?
C2 C1 N1 Pt1 177.53(16) . . . . ?
C4 C5 N1 C1 0.3(3) . . . . ?
C6 C5 N1 C1 -179.30(18) . . . . ?
C4 C5 N1 Pt1 -177.42(15) . . . . ?
C6 C5 N1 Pt1 3.0(2) . . . . ?
C13 C12 N2 C15 0.6(2) . . . . ?
C14 C15 N2 C12 -0.5(2) . . . . ?
C16 C15 N2 C12 -179.84(17) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 N3 -1.1(3) . . . . ?
C21 C22 N3 C19 1.4(3) . . . . ?
C20 C19 N3 C22 -1.1(3) . . . . ?
C18 C19 N3 C22 178.29(19) . . . . ?
C17 C16 O1 Pt1 -1.4(3) . . . . ?
C15 C16 O1 Pt1 178.35(12) . . . . ?
C17 C18 O2 Pt1 -2.5(3) . . . . ?
C19 C18 O2 Pt1 178.71(12) . . . . ?

_refine_diff_density_max         1.079
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_kk-1a-1
_database_code_depnum_ccdc_archive 'CCDC 2158665'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         'C24 H17 N3 O2 Pt S'
_chemical_formula_sum            'C24 H17 N3 O2 Pt S'
_chemical_formula_weight         606.55

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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -0.4813 3.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0441 0.0406 '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                   12.577(13)
_cell_length_b                   8.202(5)
_cell_length_c                   20.223(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.10(2)
_cell_angle_gamma                90
_cell_volume                     2032(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42191
_cell_measurement_theta_min      0.963
_cell_measurement_theta_max      15.483

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.709
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7656
_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     0.4118
_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            42191
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.963
_diffrn_reflns_theta_max         15.483
_diffrn_reflns_theta_full        14.305
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4584
_reflns_number_gt                4405
_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       '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)+(0.0452P)²+2.1086P] 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         4584
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_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 0.6540(3) 0.6602(4) 0.23470(19) 0.0337(8) Uani 1 1 d . . . . .
H1 H 0.6168 0.7045 0.1923 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7645(3) 0.6669(4) 0.2615(2) 0.0315(7) Uani 1 1 d . . . . .
H2 H 0.8173 0.7167 0.2412 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7856(3) 0.5860(4) 0.32516(16) 0.0265(6) Uani 1 1 d . . . . .
H3 H 0.8550 0.5713 0.3550 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6862(3) 0.5321(3) 0.33583(15) 0.0239(6) Uani 1 1 d . . . . .
C5 C 0.6547(2) 0.4445(3) 0.39183(15) 0.0226(6) Uani 1 1 d . . . . .
C6 C 0.7375(2) 0.3767(4) 0.44241(15) 0.0228(5) Uani 1 1 d . . . . .
H4 H 0.8106 0.3958 0.4391 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7223(2) 0.2818(4) 0.49831(15) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.8184(2) 0.2138(4) 0.54450(15) 0.0227(6) Uani 1 1 d . . . . .
C9 C 0.9292(3) 0.2187(4) 0.54618(17) 0.0289(6) Uani 1 1 d . . . . .
H5 H 0.9630 0.2744 0.5152 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9828(3) 0.1246(4) 0.60306(18) 0.0319(7) Uani 1 1 d . . . . .
H6 H 1.0592 0.1064 0.6172 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9039(3) 0.0645(4) 0.63386(16) 0.0284(6) Uani 1 1 d . . . . .
H7 H 0.9164 -0.0025 0.6732 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4494(3) 0.1313(4) 0.57419(16) 0.0253(6) Uani 1 1 d . . . . .
H8 H 0.5269 0.1287 0.5870 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3895(3) 0.0491(4) 0.61427(16) 0.0277(6) Uani 1 1 d . . . . .
H9 H 0.4259 -0.0071 0.6541 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2762(3) 0.0505(4) 0.59523(16) 0.0269(6) Uani 1 1 d . . . . .
H10 H 0.2341 -0.0046 0.6218 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2254(3) 0.1337(4) 0.53670(16) 0.0259(6) Uani 1 1 d . . . . .
H11 H 0.1480 0.1343 0.5226 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2882(2) 0.2165(4) 0.49859(15) 0.0221(5) Uani 1 1 d . . . . .
C17 C 0.2514(3) 0.3137(3) 0.43800(17) 0.0227(6) Uani 1 1 d . . . . .
C18 C 0.3288(2) 0.3897(3) 0.41012(14) 0.0214(5) Uani 1 1 d . . . . .
C19 C 0.2770(2) 0.4934(3) 0.35400(14) 0.0221(5) Uani 1 1 d . . . . .
C20 C 0.3251(3) 0.5965(4) 0.31306(15) 0.0266(6) Uani 1 1 d . . . . .
H12 H 0.4023 0.6067 0.3218 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2596(3) 0.6833(4) 0.25981(18) 0.0316(7) Uani 1 1 d . . . . .
H13 H 0.2924 0.7526 0.2324 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1451(3) 0.6689(4) 0.24637(18) 0.0319(7) Uani 1 1 d . . . . .
H14 H 0.1014 0.7248 0.2087 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0953(3) 0.5737(4) 0.28760(16) 0.0289(6) Uani 1 1 d . . . . .
H15 H 0.0180 0.5677 0.2795 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1609(2) 0.4871(3) 0.34115(15) 0.0240(6) Uani 1 1 d . . . . .
N1 N 0.6068(2) 0.5785(4) 0.27976(13) 0.0293(6) Uani 1 1 d . . . . .
H16 H 0.5365 0.5586 0.2739 0.035 Uiso 1 1 calc R U . . .
N2 N 0.8050(2) 0.1177(3) 0.59829(13) 0.0234(5) Uani 1 1 d . . . . .
H17 H 0.7419 0.0945 0.6080 0.028 Uiso 1 1 calc R U . . .
N3 N 0.4005(2) 0.2134(3) 0.51833(12) 0.0216(5) Uani 1 1 d . . . . .
O1 O 0.55019(17) 0.4372(3) 0.38703(10) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.63009(16) 0.2466(2) 0.51184(10) 0.0222(4) Uani 1 1 d . . . . .
S1 S 0.11539(6) 0.35907(10) 0.39834(4) 0.02537(15) Uani 1 1 d . . . . .
Pt1 Pt 0.48025(2) 0.32961(2) 0.45615(2) 0.01933(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.370(4) . ?
C1 C2 1.374(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.418(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.384(4) . ?
C4 C5 1.469(4) . ?
C5 O1 1.297(4) . ?
C5 C6 1.399(4) . ?
C6 C7 1.421(4) . ?
C6 H4 0.9500 . ?
C7 O2 1.283(4) . ?
C7 C8 1.461(4) . ?
C8 C9 1.387(5) . ?
C8 N2 1.385(4) . ?
C9 C10 1.422(4) . ?
C9 H5 0.9500 . ?
C10 C11 1.377(5) . ?
C10 H6 0.9500 . ?
C11 N2 1.360(4) . ?
C11 H7 0.9500 . ?
C12 N3 1.339(4) . ?
C12 C13 1.398(4) . ?
C12 H8 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H9 0.9500 . ?
C14 C15 1.390(4) . ?
C14 H10 0.9500 . ?
C15 C16 1.398(4) . ?
C15 H11 0.9500 . ?
C16 N3 1.379(4) . ?
C16 C17 1.447(4) . ?
C17 C18 1.379(4) . ?
C17 S1 1.756(4) . ?
C18 C19 1.449(4) . ?
C18 Pt1 1.984(3) . ?
C19 C20 1.412(4) . ?
C19 C24 1.424(4) . ?
C20 C21 1.394(5) . ?
C20 H12 0.9500 . ?
C21 C22 1.409(6) . ?
C21 H13 0.9500 . ?
C22 C23 1.390(5) . ?
C22 H14 0.9500 . ?
C23 C24 1.397(4) . ?
C23 H15 0.9500 . ?
C24 S1 1.752(3) . ?
N1 H16 0.8800 . ?
N2 H17 0.8800 . ?
N3 Pt1 2.017(3) . ?
O1 Pt1 2.016(2) . ?
O2 Pt1 2.079(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.0(3) . . ?
N1 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
C1 C2 C3 107.7(3) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C3 C4 N1 107.0(3) . . ?
C3 C4 C5 133.3(3) . . ?
N1 C4 C5 119.7(3) . . ?
O1 C5 C6 127.6(3) . . ?
O1 C5 C4 114.2(3) . . ?
C6 C5 C4 118.1(3) . . ?
C5 C6 C7 125.9(3) . . ?
C5 C6 H4 117.0 . . ?
C7 C6 H4 117.0 . . ?
O2 C7 C6 125.7(3) . . ?
O2 C7 C8 115.8(3) . . ?
C6 C7 C8 118.4(3) . . ?
C9 C8 N2 107.3(3) . . ?
C9 C8 C7 133.3(3) . . ?
N2 C8 C7 119.3(3) . . ?
C8 C9 C10 107.1(3) . . ?
C8 C9 H5 126.5 . . ?
C10 C9 H5 126.5 . . ?
C11 C10 C9 107.6(3) . . ?
C11 C10 H6 126.2 . . ?
C9 C10 H6 126.2 . . ?
N2 C11 C10 108.2(3) . . ?
N2 C11 H7 125.9 . . ?
C10 C11 H7 125.9 . . ?
N3 C12 C13 121.8(3) . . ?
N3 C12 H8 119.1 . . ?
C13 C12 H8 119.1 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H9 120.4 . . ?
C12 C13 H9 120.4 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H10 120.5 . . ?
C13 C14 H10 120.5 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H11 120.0 . . ?
C16 C15 H11 120.0 . . ?
N3 C16 C15 120.1(3) . . ?
N3 C16 C17 111.4(3) . . ?
C15 C16 C17 128.5(3) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 S1 115.0(2) . . ?
C16 C17 S1 126.5(2) . . ?
C17 C18 C19 110.6(3) . . ?
C17 C18 Pt1 112.8(2) . . ?
C19 C18 Pt1 136.6(2) . . ?
C20 C19 C24 118.2(3) . . ?
C20 C19 C18 129.3(3) . . ?
C24 C19 C18 112.4(3) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H12 119.9 . . ?
C19 C20 H12 119.9 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H13 119.8 . . ?
C22 C21 H13 119.8 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H14 119.6 . . ?
C21 C22 H14 119.6 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H15 120.6 . . ?
C24 C23 H15 120.6 . . ?
C23 C24 C19 121.6(3) . . ?
C23 C24 S1 126.3(3) . . ?
C19 C24 S1 112.1(2) . . ?
C1 N1 C4 109.8(3) . . ?
C1 N1 H16 125.1 . . ?
C4 N1 H16 125.1 . . ?
C11 N2 C8 109.8(3) . . ?
C11 N2 H17 125.1 . . ?
C8 N2 H17 125.1 . . ?
C12 N3 C16 119.8(3) . . ?
C12 N3 Pt1 124.5(2) . . ?
C16 N3 Pt1 115.6(2) . . ?
C5 O1 Pt1 124.22(19) . . ?
C7 O2 Pt1 124.27(19) . . ?
C24 S1 C17 89.90(16) . . ?
C18 Pt1 O1 95.13(12) . . ?
C18 Pt1 N3 81.36(13) . . ?
O1 Pt1 N3 174.91(9) . . ?
C18 Pt1 O2 172.72(10) . . ?
O1 Pt1 O2 91.98(10) . . ?
N3 Pt1 O2 91.45(11) . . ?

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 0.2(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 N1 0.3(3) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C3 C4 C5 O1 170.3(3) . . . . ?
N1 C4 C5 O1 -8.7(4) . . . . ?
C3 C4 C5 C6 -11.0(5) . . . . ?
N1 C4 C5 C6 170.0(3) . . . . ?
O1 C5 C6 C7 1.6(5) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
C5 C6 C7 O2 -1.6(5) . . . . ?
C5 C6 C7 C8 177.0(3) . . . . ?
O2 C7 C8 C9 177.6(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
O2 C7 C8 N2 0.4(4) . . . . ?
C6 C7 C8 N2 -178.4(3) . . . . ?
N2 C8 C9 C10 -0.8(4) . . . . ?
C7 C8 C9 C10 -178.3(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 N2 0.1(4) . . . . ?
N3 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 N3 1.1(4) . . . . ?
C14 C15 C16 C17 -177.8(3) . . . . ?
N3 C16 C17 C18 -1.4(4) . . . . ?
C15 C16 C17 C18 177.7(3) . . . . ?
N3 C16 C17 S1 -176.3(2) . . . . ?
C15 C16 C17 S1 2.7(5) . . . . ?
C16 C17 C18 C19 -174.5(2) . . . . ?
S1 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C18 Pt1 5.7(3) . . . . ?
S1 C17 C18 Pt1 -178.84(14) . . . . ?
C17 C18 C19 C20 177.7(3) . . . . ?
Pt1 C18 C19 C20 -2.6(5) . . . . ?
C17 C18 C19 C24 -1.4(3) . . . . ?
Pt1 C18 C19 C24 178.3(2) . . . . ?
C24 C19 C20 C21 -2.8(4) . . . . ?
C18 C19 C20 C21 178.1(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 2.8(5) . . . . ?
C21 C22 C23 C24 -2.5(5) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C22 C23 C24 S1 -179.3(2) . . . . ?
C20 C19 C24 C23 3.1(4) . . . . ?
C18 C19 C24 C23 -177.7(3) . . . . ?
C20 C19 C24 S1 -177.9(2) . . . . ?
C18 C19 C24 S1 1.3(3) . . . . ?
C2 C1 N1 C4 0.0(4) . . . . ?
C3 C4 N1 C1 -0.2(4) . . . . ?
C5 C4 N1 C1 179.0(3) . . . . ?
C10 C11 N2 C8 -0.6(4) . . . . ?
C9 C8 N2 C11 0.8(4) . . . . ?
C7 C8 N2 C11 178.7(3) . . . . ?
C13 C12 N3 C16 -0.8(5) . . . . ?
C13 C12 N3 Pt1 -178.1(2) . . . . ?
C15 C16 N3 C12 -0.2(4) . . . . ?
C17 C16 N3 C12 179.0(3) . . . . ?
C15 C16 N3 Pt1 177.3(2) . . . . ?
C17 C16 N3 Pt1 -3.5(3) . . . . ?
C6 C5 O1 Pt1 2.7(4) . . . . ?
C4 C5 O1 Pt1 -178.83(18) . . . . ?
C6 C7 O2 Pt1 -2.5(4) . . . . ?
C8 C7 O2 Pt1 178.81(18) . . . . ?
C23 C24 S1 C17 178.3(3) . . . . ?
C19 C24 S1 C17 -0.6(2) . . . . ?
C18 C17 S1 C24 -0.2(2) . . . . ?
C16 C17 S1 C24 174.9(3) . . . . ?

_refine_diff_density_max         2.925
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_ymu-8-2_a
_database_code_depnum_ccdc_archive 'CCDC 2158666'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         'C22 H17 N3 O2 Pt, C16 H36 N, C4 H8 O, Cl'
_chemical_formula_sum            'C42 H61 Cl N4 O3 Pt'
_chemical_formula_weight         900.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 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 0.1812 0.2072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.3179 10.3664 '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                   8.5147(2)
_cell_length_b                   16.3288(4)
_cell_length_c                   28.9929(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.377(2)
_cell_angle_gamma                90
_cell_volume                     3997.66(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    41868
_cell_measurement_theta_min      1.616
_cell_measurement_theta_max      29.238

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    5.031
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81082
_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            41868
_diffrn_reflns_av_unetI/netI     0.1540
_diffrn_reflns_av_R_equivalents  0.1725
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         29.238
_diffrn_reflns_theta_full        29.110
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7323
_reflns_number_gt                5868
_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       '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)+(0.0889P)²+8.6070P] 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         7323
_refine_ls_number_parameters     464
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2020
_refine_ls_wR_factor_gt          0.1908
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_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 0.3935(11) 0.6017(5) 0.6071(3) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.3796 0.6565 0.6167 0.056 Uiso 1 1 calc R U . . .
C2 C 0.3476(12) 0.5723(6) 0.5639(4) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.2963 0.6021 0.5381 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3907(12) 0.4891(6) 0.5647(3) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.3737 0.4523 0.5392 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4613(10) 0.4702(5) 0.6086(3) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.5359(9) 0.3939(5) 0.6252(3) 0.0364(19) Uani 1 1 d . . . . .
C6 C 0.6055(10) 0.3871(5) 0.6716(3) 0.0365(19) Uani 1 1 d . . . . .
H6 H 0.6013 0.4338 0.6909 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6807(9) 0.3173(5) 0.6916(3) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.7371(10) 0.3193(5) 0.7410(3) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.8213(10) 0.2552(4) 0.7632(3) 0.0404(19) Uani 1 1 d . . . . .
H43 H 0.8478 0.2098 0.7498 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8568(13) 0.2730(6) 0.8090(4) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.9164 0.2393 0.8316 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7922(11) 0.3478(6) 0.8174(3) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.7977 0.3746 0.8466 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8412(10) 0.0904(5) 0.6365(3) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.8537 0.1191 0.6653 0.050 Uiso 1 1 calc R U . . .
C13 C 0.9175(11) 0.0169(5) 0.6342(3) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.9799 -0.0059 0.6606 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8995(14) -0.0226(6) 0.5917(4) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.9516 -0.0734 0.5887 0.076 Uiso 1 1 calc R U . . .
C15 C 0.8084(14) 0.0099(6) 0.5541(4) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.7964 -0.0185 0.5253 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7337(11) 0.0839(5) 0.5578(3) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.6366(11) 0.1275(5) 0.5221(3) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.6012(14) 0.0991(6) 0.4759(4) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.6373 0.0467 0.4677 0.076 Uiso 1 1 calc R U . . .
C19 C 0.5144(13) 0.1470(7) 0.4427(4) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.4918 0.1281 0.4116 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4613(15) 0.2214(7) 0.4547(4) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.4008 0.2540 0.4318 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4936(14) 0.2507(6) 0.4996(4) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.4544 0.3031 0.5066 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5842(10) 0.2051(5) 0.5362(4) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.4618(8) 0.5416(4) 0.6344(3) 0.0413(18) Uani 1 1 d . . . . .
H1A H 0.5006 0.5468 0.6639 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7167(10) 0.3776(5) 0.7748(3) 0.038(2) Uani 1 1 d . . . . .
H44 H 0.6619 0.4281 0.7699 0.046 Uiso 1 1 calc R U . . .
N3 N 0.7486(8) 0.1242(4) 0.5998(2) 0.0392(17) Uani 1 1 d . . . . .
O1 O 0.5307(6) 0.3368(3) 0.59352(19) 0.0366(13) Uani 1 1 d . . . . .
O2 O 0.7061(8) 0.2503(4) 0.6704(3) 0.0454(17) Uani 1 1 d . . . . .
Pt1 Pt 0.64066(4) 0.23145(2) 0.60028(2) 0.03896(18) Uani 1 1 d . . . . .
Cl1 Cl 0.5404(3) 0.57522(13) 0.74250(8) 0.0445(5) Uani 1 1 d . . . . .
N4 N 0.0400(8) 0.5642(4) 0.6995(3) 0.0458(19) Uani 1 1 d . . . . .
C23 C -0.0198(11) 0.5529(6) 0.7455(4) 0.055(3) Uani 1 1 d . . . . .
H23 H -0.0841 0.6014 0.7514 0.066 Uiso 1 1 calc R U . . .
H23A H -0.0909 0.5048 0.7432 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1040(11) 0.5413(6) 0.7864(3) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.1928 0.5796 0.7842 0.055 Uiso 1 1 calc R U . . .
H24A H 0.1458 0.4847 0.7864 0.055 Uiso 1 1 calc R U . . .
C25 C 0.0327(12) 0.5570(6) 0.8315(3) 0.050(2) Uani 1 1 d . . . . .
H25 H -0.0112 0.6132 0.8305 0.060 Uiso 1 1 calc R U . . .
H25A H -0.0562 0.5184 0.8330 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1496(13) 0.5477(6) 0.8753(4) 0.063(3) Uani 1 1 d . . . . .
H26 H 0.1987 0.4934 0.8757 0.094 Uiso 1 1 calc R U . . .
H26A H 0.0939 0.5539 0.9026 0.094 Uiso 1 1 calc R U . . .
H26B H 0.2317 0.5899 0.8758 0.094 Uiso 1 1 calc R U . . .
C27 C 0.1420(10) 0.4916(5) 0.6886(4) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.1715 0.4996 0.6569 0.056 Uiso 1 1 calc R U . . .
H27A H 0.2411 0.4930 0.7105 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0708(10) 0.4080(5) 0.6907(3) 0.045(2) Uani 1 1 d . . . . .
H28 H -0.0323 0.4059 0.6706 0.054 Uiso 1 1 calc R U . . .
H28A H 0.0526 0.3955 0.7230 0.054 Uiso 1 1 calc R U . . .
C29 C 0.1851(11) 0.3448(5) 0.6740(4) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.2049 0.3591 0.6421 0.058 Uiso 1 1 calc R U . . .
H29A H 0.2876 0.3476 0.6944 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1220(15) 0.2572(6) 0.6742(5) 0.058(3) Uani 1 1 d . . . . .
H30 H 0.1010 0.2428 0.7057 0.087 Uiso 1 1 calc R U . . .
H30A H 0.2007 0.2195 0.6644 0.087 Uiso 1 1 calc R U . . .
H30B H 0.0236 0.2532 0.6527 0.087 Uiso 1 1 calc R U . . .
C31 C -0.1048(10) 0.5723(6) 0.6629(3) 0.045(2) Uani 1 1 d . . . . .
H31 H -0.1798 0.6109 0.6748 0.054 Uiso 1 1 calc R U . . .
H31A H -0.1578 0.5183 0.6593 0.054 Uiso 1 1 calc R U . . .
C32 C -0.0738(13) 0.6018(7) 0.6147(4) 0.063(3) Uani 1 1 d . . . . .
H32 H -0.0684 0.6624 0.6149 0.076 Uiso 1 1 calc R U . . .
H32A H 0.0306 0.5810 0.6085 0.076 Uiso 1 1 calc R U . . .
C33 C -0.1973(13) 0.5751(7) 0.5759(4) 0.065(3) Uani 1 1 d . . . . .
H33 H -0.1929 0.6111 0.5486 0.078 Uiso 1 1 calc R U . . .
H33A H -0.3037 0.5808 0.5859 0.078 Uiso 1 1 calc R U . . .
C34 C -0.1717(16) 0.4858(8) 0.5620(5) 0.080(4) Uani 1 1 d . . . . .
H34 H -0.0711 0.4813 0.5491 0.120 Uiso 1 1 calc R U . . .
H34A H -0.2587 0.4687 0.5385 0.120 Uiso 1 1 calc R U . . .
H34B H -0.1689 0.4506 0.5894 0.120 Uiso 1 1 calc R U . . .
C35 C 0.1416(10) 0.6399(5) 0.6995(3) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.1695 0.6476 0.6677 0.052 Uiso 1 1 calc R U . . .
H35A H 0.2415 0.6296 0.7202 0.052 Uiso 1 1 calc R U . . .
C36 C 0.0718(11) 0.7192(5) 0.7145(4) 0.051(3) Uani 1 1 d . . . . .
H36 H 0.0667 0.7175 0.7484 0.061 Uiso 1 1 calc R U . . .
H36A H -0.0376 0.7252 0.6986 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1698(13) 0.7922(6) 0.7032(4) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.1339 0.8410 0.7192 0.067 Uiso 1 1 calc R U . . .
H37A H 0.2818 0.7821 0.7158 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1609(14) 0.8107(6) 0.6517(4) 0.069(3) Uani 1 1 d . . . . .
H38 H 0.2238 0.7704 0.6370 0.104 Uiso 1 1 calc R U . . .
H38A H 0.2028 0.8657 0.6475 0.104 Uiso 1 1 calc R U . . .
H38B H 0.0504 0.8080 0.6374 0.104 Uiso 1 1 calc R U . . .
C39 C 0.906(3) -0.1639(9) 0.4919(7) 0.163(10) Uani 1 1 d D . . . .
H39 H 0.9911 -0.1235 0.4889 0.195 Uiso 1 1 calc R U . . .
H39A H 0.8059 -0.1343 0.4939 0.195 Uiso 1 1 calc R U . . .
C40 C 0.947(2) -0.2153(11) 0.5315(5) 0.111(5) Uani 1 1 d D . . . .
H40 H 0.8529 -0.2439 0.5406 0.133 Uiso 1 1 calc R U . . .
H40A H 0.9998 -0.1842 0.5584 0.133 Uiso 1 1 calc R U . . .
C41 C 1.053(3) -0.2706(14) 0.5131(10) 0.195(16) Uani 1 1 d D . . . .
H41 H 1.1542 -0.2429 0.5095 0.234 Uiso 1 1 calc R U . . .
H41A H 1.0754 -0.3184 0.5339 0.234 Uiso 1 1 calc R U . . .
C42 C 0.976(4) -0.2947(11) 0.4703(9) 0.164(11) Uani 1 1 d . . . . .
H42 H 0.9032 -0.3408 0.4739 0.197 Uiso 1 1 calc R U . . .
H42A H 1.0536 -0.3121 0.4495 0.197 Uiso 1 1 calc R U . . .
O3 O 0.889(2) -0.2231(13) 0.4517(7) 0.188(8) 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 1.345(11) . ?
C1 C2 1.350(13) . ?
C2 C3 1.407(13) . ?
C3 C4 1.371(13) . ?
C4 N1 1.386(11) . ?
C4 C5 1.453(12) . ?
C5 O1 1.307(10) . ?
C5 C6 1.402(11) . ?
C6 C7 1.397(12) . ?
C7 O2 1.288(11) . ?
C7 C8 1.451(12) . ?
C8 N5 1.381(11) . ?
C8 C43 1.391(12) . ?
N5 C10 1.354(13) . ?
C10 C11 1.375(13) . ?
C11 C43 1.404(12) . ?
C12 N3 1.358(11) . ?
C12 C13 1.370(12) . ?
C13 C14 1.381(14) . ?
C14 C15 1.362(14) . ?
C15 C16 1.375(13) . ?
C16 N3 1.375(11) . ?
C16 C17 1.430(13) . ?
C17 C18 1.412(13) . ?
C17 C22 1.421(13) . ?
C18 C19 1.379(14) . ?
C19 C20 1.357(15) . ?
C20 C21 1.380(16) . ?
C21 C22 1.437(14) . ?
C22 Pt1 1.907(11) . ?
N3 Pt1 1.979(7) . ?
O1 Pt1 1.956(6) . ?
O2 Pt1 2.060(8) . ?
N4 C23 1.498(12) . ?
N4 C35 1.508(10) . ?
N4 C31 1.525(11) . ?
N4 C27 1.526(11) . ?
C23 C24 1.494(13) . ?
C24 C25 1.532(12) . ?
C25 C26 1.518(14) . ?
C27 C28 1.498(12) . ?
C28 C29 1.538(12) . ?
C29 C30 1.528(13) . ?
C31 C32 1.533(13) . ?
C32 C33 1.503(14) . ?
C33 C34 1.536(16) . ?
C35 C36 1.512(12) . ?
C36 C37 1.516(13) . ?
C37 C38 1.515(15) . ?
C39 C40 1.428(9) . ?
C39 O3 1.51(2) . ?
C40 C41 1.429(10) . ?
C41 C42 1.38(3) . ?
C42 O3 1.45(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.8(8) . . ?
C1 C2 C3 106.5(9) . . ?
C4 C3 C2 108.4(9) . . ?
C3 C4 N1 106.4(8) . . ?
C3 C4 C5 128.6(9) . . ?
N1 C4 C5 124.8(8) . . ?
O1 C5 C6 126.2(7) . . ?
O1 C5 C4 113.9(7) . . ?
C6 C5 C4 119.9(8) . . ?
C7 C6 C5 125.3(8) . . ?
O2 C7 C6 126.2(9) . . ?
O2 C7 C8 115.9(8) . . ?
C6 C7 C8 117.9(8) . . ?
N5 C8 C43 107.2(8) . . ?
N5 C8 C7 122.0(8) . . ?
C43 C8 C7 130.8(8) . . ?
C10 N5 C8 109.4(8) . . ?
N5 C10 C11 108.6(9) . . ?
C10 C11 C43 107.5(9) . . ?
N3 C12 C13 123.3(9) . . ?
C12 C13 C14 117.0(9) . . ?
C15 C14 C13 121.2(9) . . ?
C14 C15 C16 120.1(10) . . ?
C15 C16 N3 119.9(9) . . ?
C15 C16 C17 127.7(9) . . ?
N3 C16 C17 112.4(8) . . ?
C18 C17 C22 121.9(9) . . ?
C18 C17 C16 123.8(9) . . ?
C22 C17 C16 114.2(8) . . ?
C19 C18 C17 120.4(10) . . ?
C20 C19 C18 119.7(10) . . ?
C19 C20 C21 121.3(11) . . ?
C20 C21 C22 122.7(10) . . ?
C17 C22 C21 114.1(10) . . ?
C17 C22 Pt1 115.6(6) . . ?
C21 C22 Pt1 130.3(8) . . ?
C1 N1 C4 108.9(8) . . ?
C8 C43 C11 107.3(8) . . ?
C12 N3 C16 118.5(7) . . ?
C12 N3 Pt1 125.3(6) . . ?
C16 N3 Pt1 116.1(6) . . ?
C5 O1 Pt1 125.8(5) . . ?
C7 O2 Pt1 123.9(6) . . ?
C22 Pt1 O1 92.5(3) . . ?
C22 Pt1 N3 81.5(3) . . ?
O1 Pt1 N3 173.9(3) . . ?
C22 Pt1 O2 175.5(3) . . ?
O1 Pt1 O2 91.9(2) . . ?
N3 Pt1 O2 94.1(3) . . ?
C23 N4 C35 111.1(7) . . ?
C23 N4 C31 107.0(7) . . ?
C35 N4 C31 110.0(7) . . ?
C23 N4 C27 110.9(7) . . ?
C35 N4 C27 107.2(6) . . ?
C31 N4 C27 110.7(7) . . ?
C24 C23 N4 115.9(8) . . ?
C23 C24 C25 109.9(8) . . ?
C26 C25 C24 114.1(8) . . ?
C28 C27 N4 117.1(7) . . ?
C27 C28 C29 108.9(7) . . ?
C30 C29 C28 113.0(8) . . ?
N4 C31 C32 116.2(7) . . ?
C33 C32 C31 113.9(9) . . ?
C32 C33 C34 111.3(10) . . ?
N4 C35 C36 117.0(7) . . ?
C35 C36 C37 111.3(8) . . ?
C38 C37 C36 114.3(9) . . ?
C40 C39 O3 103.5(13) . . ?
C39 C40 C41 99.8(14) . . ?
C42 C41 C40 105.5(19) . . ?
C41 C42 O3 105.2(17) . . ?
C42 O3 C39 103.7(18) . . ?

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 -0.1(11) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 N1 -0.2(11) . . . . ?
C2 C3 C4 C5 -174.8(9) . . . . ?
C3 C4 C5 O1 -1.2(13) . . . . ?
N1 C4 C5 O1 -174.9(7) . . . . ?
C3 C4 C5 C6 178.5(9) . . . . ?
N1 C4 C5 C6 4.8(13) . . . . ?
O1 C5 C6 C7 -0.3(14) . . . . ?
C4 C5 C6 C7 -179.9(8) . . . . ?
C5 C6 C7 O2 4.3(14) . . . . ?
C5 C6 C7 C8 -176.0(8) . . . . ?
O2 C7 C8 N5 3.8(12) . . . . ?
C6 C7 C8 N5 -175.9(8) . . . . ?
O2 C7 C8 C43 -173.2(8) . . . . ?
C6 C7 C8 C43 7.1(13) . . . . ?
C43 C8 N5 C10 -1.6(10) . . . . ?
C7 C8 N5 C10 -179.2(8) . . . . ?
C8 N5 C10 C11 1.7(11) . . . . ?
N5 C10 C11 C43 -1.1(11) . . . . ?
N3 C12 C13 C14 1.3(14) . . . . ?
C12 C13 C14 C15 -0.8(16) . . . . ?
C13 C14 C15 C16 0.8(17) . . . . ?
C14 C15 C16 N3 -1.3(16) . . . . ?
C14 C15 C16 C17 178.8(10) . . . . ?
C15 C16 C17 C18 0.5(17) . . . . ?
N3 C16 C17 C18 -179.4(9) . . . . ?
C15 C16 C17 C22 -176.3(10) . . . . ?
N3 C16 C17 C22 3.8(12) . . . . ?
C22 C17 C18 C19 0.5(16) . . . . ?
C16 C17 C18 C19 -176.1(10) . . . . ?
C17 C18 C19 C20 -0.8(17) . . . . ?
C18 C19 C20 C21 0.6(18) . . . . ?
C19 C20 C21 C22 -0.1(18) . . . . ?
C18 C17 C22 C21 0.0(13) . . . . ?
C16 C17 C22 C21 176.9(8) . . . . ?
C18 C17 C22 Pt1 178.8(8) . . . . ?
C16 C17 C22 Pt1 -4.2(11) . . . . ?
C20 C21 C22 C17 -0.2(15) . . . . ?
C20 C21 C22 Pt1 -178.9(8) . . . . ?
C2 C1 N1 C4 0.0(11) . . . . ?
C3 C4 N1 C1 0.1(10) . . . . ?
C5 C4 N1 C1 175.0(8) . . . . ?
N5 C8 C43 C11 0.9(10) . . . . ?
C7 C8 C43 C11 178.2(8) . . . . ?
C10 C11 C43 C8 0.1(10) . . . . ?
C13 C12 N3 C16 -1.8(12) . . . . ?
C13 C12 N3 Pt1 -178.0(7) . . . . ?
C15 C16 N3 C12 1.7(13) . . . . ?
C17 C16 N3 C12 -178.4(7) . . . . ?
C15 C16 N3 Pt1 178.3(8) . . . . ?
C17 C16 N3 Pt1 -1.8(10) . . . . ?
C6 C5 O1 Pt1 -7.9(11) . . . . ?
C4 C5 O1 Pt1 171.7(5) . . . . ?
C6 C7 O2 Pt1 0.3(12) . . . . ?
C8 C7 O2 Pt1 -179.3(5) . . . . ?
C35 N4 C23 C24 -61.6(10) . . . . ?
C31 N4 C23 C24 178.3(8) . . . . ?
C27 N4 C23 C24 57.5(10) . . . . ?
N4 C23 C24 C25 162.6(8) . . . . ?
C23 C24 C25 C26 -179.3(8) . . . . ?
C23 N4 C27 C28 53.3(11) . . . . ?
C35 N4 C27 C28 174.8(8) . . . . ?
C31 N4 C27 C28 -65.2(10) . . . . ?
N4 C27 C28 C29 174.5(8) . . . . ?
C27 C28 C29 C30 -179.1(9) . . . . ?
C23 N4 C31 C32 167.9(8) . . . . ?
C35 N4 C31 C32 47.1(10) . . . . ?
C27 N4 C31 C32 -71.2(10) . . . . ?
N4 C31 C32 C33 154.7(9) . . . . ?
C31 C32 C33 C34 -79.3(12) . . . . ?
C23 N4 C35 C36 -52.5(11) . . . . ?
C31 N4 C35 C36 65.8(11) . . . . ?
C27 N4 C35 C36 -173.7(9) . . . . ?
N4 C35 C36 C37 -167.8(8) . . . . ?
C35 C36 C37 C38 70.0(12) . . . . ?
O3 C39 C40 C41 40(2) . . . . ?
C39 C40 C41 C42 -48(2) . . . . ?
C40 C41 C42 O3 35(3) . . . . ?
C41 C42 O3 C39 -9(2) . . . . ?
C40 C39 O3 C42 -20(2) . . . . ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -2.936
_refine_diff_density_rms         0.185

####################################################################### 
# 
# 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_kk-1-1_a
_database_code_depnum_ccdc_archive 'CCDC 2158664'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         'C24 H17 N3 O2 Pt, 0.5 H2 O'
_chemical_formula_sum            'C24 H18 N3 O2.50 Pt'
_chemical_formula_weight         583.50

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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -0.4810 3.4248 '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                   29.7626(16)
_cell_length_b                   5.0950(3)
_cell_length_c                   25.3909(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.831(7)
_cell_angle_gamma                90
_cell_volume                     3804.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    107691
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      15.513

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.683
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8147
_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     0.4119
_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            107691
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.401
_diffrn_reflns_theta_max         15.513
_diffrn_reflns_theta_full        14.308
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8758
_reflns_number_gt                8620
_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       '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)+(0.0164P)²+10.4161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8758
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.006
_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 0.35043(10) 0.7633(6) 0.84218(12) 0.0277(6) Uani 1 1 d . . . . .
H1 H 0.3293 0.7394 0.8663 0.033 Uiso 1 1 calc R U . . .
C2 C 0.37998(11) 0.9671(6) 0.84236(12) 0.0292(6) Uani 1 1 d . . . . .
H2 H 0.3832 1.1112 0.8664 0.035 Uiso 1 1 calc R U . . .
C3 C 0.40507(10) 0.9252(6) 0.80022(12) 0.0266(6) Uani 1 1 d . . . . .
H3 H 0.4283 1.0359 0.7909 0.032 Uiso 1 1 calc R U . . .
C4 C 0.38986(10) 0.6955(6) 0.77508(12) 0.0235(6) Uani 1 1 d . . . . .
C5 C 0.40029(9) 0.5598(6) 0.72793(11) 0.0219(5) Uani 1 1 d . . . . .
C6 C 0.43680(10) 0.6472(6) 0.70397(12) 0.0251(6) Uani 1 1 d . . . . .
H6 H 0.4557 0.7791 0.7222 0.030 Uiso 1 1 calc R U . . .
C7 C 0.44805(9) 0.5580(6) 0.65554(12) 0.0237(6) Uani 1 1 d . . . . .
C8 C 0.48407(10) 0.6906(6) 0.63273(12) 0.0253(6) Uani 1 1 d . . . . .
C9 C 0.50846(10) 0.9163(6) 0.64654(13) 0.0270(6) Uani 1 1 d . . . . .
H9 H 0.5063 1.0236 0.6767 0.032 Uiso 1 1 calc R U . . .
C10 C 0.53685(10) 0.9599(7) 0.60858(13) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.5577 1.1009 0.6083 0.036 Uiso 1 1 calc R U . . .
C11 C 0.52920(11) 0.7610(7) 0.57150(14) 0.0331(7) Uani 1 1 d . . . . .
H11 H 0.5435 0.7407 0.5408 0.040 Uiso 1 1 calc R U . . .
C12 C 0.30028(10) -0.0603(6) 0.69700(11) 0.0240(6) Uani 1 1 d . . . . .
H12 H 0.3079 0.0650 0.7246 0.029 Uiso 1 1 calc R U . . .
C13 C 0.26461(10) -0.2364(6) 0.69953(12) 0.0255(6) Uani 1 1 d . . . . .
H13 H 0.2483 -0.2288 0.7289 0.031 Uiso 1 1 calc R U . . .
C14 C 0.25272(10) -0.4209(6) 0.66010(12) 0.0243(6) Uani 1 1 d . . . . .
H14 H 0.2286 -0.5402 0.6623 0.029 Uiso 1 1 calc R U . . .
C15 C 0.27672(9) -0.4304(6) 0.61661(11) 0.0211(5) Uani 1 1 d . . . . .
C16 C 0.26776(10) -0.6089(6) 0.57254(12) 0.0241(6) Uani 1 1 d . . . . .
H16 H 0.2437 -0.7319 0.5715 0.029 Uiso 1 1 calc R U . . .
C17 C 0.29299(10) -0.6057(6) 0.53226(12) 0.0260(6) Uani 1 1 d . . . . .
H17 H 0.2862 -0.7268 0.5037 0.031 Uiso 1 1 calc R U . . .
C18 C 0.32971(10) -0.4238(6) 0.53187(11) 0.0240(6) Uani 1 1 d . . . . .
C19 C 0.35772(12) -0.4109(7) 0.49217(12) 0.0312(7) Uani 1 1 d . . . . .
H19 H 0.3528 -0.5266 0.4625 0.037 Uiso 1 1 calc R U . . .
C20 C 0.39251(12) -0.2284(7) 0.49668(13) 0.0337(7) Uani 1 1 d . . . . .
H20 H 0.4115 -0.2197 0.4699 0.040 Uiso 1 1 calc R U . . .
C21 C 0.40022(11) -0.0557(7) 0.54027(12) 0.0290(6) Uani 1 1 d . . . . .
H21 H 0.4244 0.0672 0.5424 0.035 Uiso 1 1 calc R U . . .
C22 C 0.37371(9) -0.0608(5) 0.57951(10) 0.0191(5) Uani 1 1 d . . . . .
C23 C 0.33873(9) -0.2465(6) 0.57434(11) 0.0211(5) Uani 1 1 d . . . . .
C24 C 0.31219(9) -0.2495(5) 0.61621(11) 0.0188(5) Uani 1 1 d . . . . .
N1 N 0.35627(9) 0.5997(5) 0.80151(10) 0.0257(5) Uani 1 1 d . . . . .
H1A H 0.3409 0.4542 0.7933 0.031 Uiso 1 1 calc R U . . .
N2 N 0.49723(9) 0.5988(6) 0.58711(11) 0.0316(6) Uani 1 1 d . . . . .
H2A H 0.4867 0.4556 0.5702 0.038 Uiso 1 1 calc R U . . .
N3 N 0.32413(8) -0.0659(5) 0.65576(10) 0.0233(5) Uani 1 1 d . . . . .
O1 O 0.37322(7) 0.3700(4) 0.71198(8) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.42935(7) 0.3691(4) 0.62642(8) 0.0248(4) Uani 1 1 d . . . . .
Pt1 Pt 0.37642(2) 0.15775(2) 0.64441(2) 0.01876(3) Uani 1 1 d . . . . .
C25 C -0.02680(10) 1.2322(6) 0.60827(12) 0.0269(6) Uani 1 1 d . . . . .
H25 H -0.0437 1.3803 0.6167 0.032 Uiso 1 1 calc R U . . .
C26 C -0.03413(10) 1.0922(6) 0.56168(12) 0.0275(6) Uani 1 1 d . . . . .
H26 H -0.0571 1.1254 0.5321 0.033 Uiso 1 1 calc R U . . .
C27 C -0.00177(10) 0.8918(6) 0.56556(11) 0.0256(6) Uani 1 1 d . . . . .
H27 H 0.0012 0.7635 0.5391 0.031 Uiso 1 1 calc R U . . .
C28 C 0.02524(9) 0.9137(6) 0.61474(10) 0.0202(5) Uani 1 1 d . . . . .
C29 C 0.06492(9) 0.7686(6) 0.63982(10) 0.0195(5) Uani 1 1 d . . . . .
C30 C 0.08212(9) 0.5666(6) 0.61148(10) 0.0212(5) Uani 1 1 d . . . . .
H30 H 0.0665 0.5340 0.5766 0.025 Uiso 1 1 calc R U . . .
C31 C 0.11955(9) 0.4079(6) 0.62847(10) 0.0198(5) Uani 1 1 d . . . . .
C32 C 0.13337(9) 0.2170(6) 0.59167(11) 0.0210(5) Uani 1 1 d . . . . .
C33 C 0.12160(11) 0.1870(6) 0.53725(12) 0.0281(6) Uani 1 1 d . . . . .
H33 H 0.1007 0.2921 0.5143 0.034 Uiso 1 1 calc R U . . .
C34 C 0.14634(11) -0.0280(6) 0.52198(12) 0.0285(6) Uani 1 1 d . . . . .
H34 H 0.1452 -0.0943 0.4868 0.034 Uiso 1 1 calc R U . . .
C35 C 0.17224(10) -0.1239(6) 0.56688(12) 0.0258(6) Uani 1 1 d . . . . .
H35 H 0.1921 -0.2704 0.5685 0.031 Uiso 1 1 calc R U . . .
C36 C 0.09960(9) 1.0771(6) 0.79868(11) 0.0221(5) Uani 1 1 d . . . . .
H36 H 0.0774 1.1133 0.7685 0.027 Uiso 1 1 calc R U . . .
C37 C 0.09941(10) 1.2243(6) 0.84524(12) 0.0268(6) Uani 1 1 d . . . . .
H37 H 0.0773 1.3577 0.8464 0.032 Uiso 1 1 calc R U . . .
C38 C 0.13150(11) 1.1745(6) 0.88940(12) 0.0280(7) Uani 1 1 d . . . . .
H38 H 0.1314 1.2729 0.9212 0.034 Uiso 1 1 calc R U . . .
C39 C 0.16427(10) 0.9780(6) 0.88722(11) 0.0247(6) Uani 1 1 d . . . . .
C40 C 0.20005(11) 0.9103(7) 0.92962(11) 0.0290(6) Uani 1 1 d . . . . .
H40 H 0.2027 1.0027 0.9624 0.035 Uiso 1 1 calc R U . . .
C41 C 0.22999(11) 0.7182(7) 0.92378(12) 0.0302(7) Uani 1 1 d . . . . .
H41 H 0.2532 0.6789 0.9527 0.036 Uiso 1 1 calc R U . . .
C42 C 0.22800(10) 0.5703(6) 0.87505(11) 0.0253(6) Uani 1 1 d . . . . .
C43 C 0.25712(10) 0.3640(6) 0.86618(12) 0.0280(6) Uani 1 1 d . . . . .
H43 H 0.2812 0.3140 0.8933 0.034 Uiso 1 1 calc R U . . .
C44 C 0.25077(10) 0.2337(6) 0.81803(12) 0.0270(6) Uani 1 1 d . . . . .
H44 H 0.2706 0.0937 0.8125 0.032 Uiso 1 1 calc R U . . .
C45 C 0.21564(10) 0.3032(6) 0.77695(11) 0.0232(6) Uani 1 1 d . . . . .
H45 H 0.2119 0.2084 0.7443 0.028 Uiso 1 1 calc R U . . .
C46 C 0.18672(9) 0.5056(5) 0.78326(10) 0.0183(5) Uani 1 1 d . . . . .
C47 C 0.19336(9) 0.6347(6) 0.83286(11) 0.0214(5) Uani 1 1 d . . . . .
C48 C 0.16226(9) 0.8379(6) 0.83939(11) 0.0209(5) Uani 1 1 d . . . . .
N4 N 0.00878(8) 1.1223(5) 0.64012(10) 0.0236(5) Uani 1 1 d . . . . .
H4 H 0.0198 1.1766 0.6724 0.028 Uiso 1 1 calc R U . . .
N5 N 0.16464(8) 0.0262(5) 0.60869(9) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.1778 0.0042 0.6419 0.027 Uiso 1 1 calc R U . . .
N6 N 0.13000(8) 0.8876(5) 0.79556(9) 0.0216(5) Uani 1 1 d . . . . .
O3 O 0.08105(7) 0.8410(4) 0.68790(8) 0.0221(4) Uani 1 1 d . . . . .
O4 O 0.14496(7) 0.4085(4) 0.67471(8) 0.0215(4) Uani 1 1 d . . . . .
Pt2 Pt 0.13539(2) 0.65686(2) 0.73345(2) 0.01745(3) Uani 1 1 d . . . . .
O5 O 0.02115(8) 0.4750(5) 0.73884(9) 0.0286(5) Uiso 1 1 d . . . . .
H5A H 0.0067(14) 0.611(8) 0.7373(16) 0.038(11) Uiso 1 1 d . . . . .
H5B H 0.050(2) 0.517(12) 0.745(2) 0.078(17) Uiso 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 1.359(4) . ?
C1 C2 1.361(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.412(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.376(4) . ?
C4 C5 1.457(4) . ?
C5 O1 1.284(3) . ?
C5 C6 1.397(4) . ?
C6 C7 1.399(4) . ?
C6 H6 0.9500 . ?
C7 O2 1.287(4) . ?
C7 C8 1.460(4) . ?
C8 N2 1.361(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 N2 1.365(4) . ?
C11 H11 0.9500 . ?
C12 N3 1.353(4) . ?
C12 C13 1.399(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(4) . ?
C14 H14 0.9500 . ?
C15 C24 1.403(4) . ?
C15 C16 1.434(4) . ?
C16 C17 1.359(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.434(4) . ?
C17 H17 0.9500 . ?
C18 C23 1.401(4) . ?
C18 C19 1.405(4) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 Pt1 1.980(3) . ?
C23 C24 1.419(4) . ?
C24 N3 1.378(4) . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
N3 Pt1 1.985(2) . ?
O1 Pt1 2.043(2) . ?
O2 Pt1 2.018(2) . ?
C25 N4 1.351(4) . ?
C25 C26 1.370(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 N4 1.372(4) . ?
C28 C29 1.455(4) . ?
C29 O3 1.295(3) . ?
C29 C30 1.397(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 O4 1.295(3) . ?
C31 C32 1.451(4) . ?
C32 N5 1.369(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.407(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(4) . ?
C34 H34 0.9500 . ?
C35 N5 1.355(4) . ?
C35 H35 0.9500 . ?
C36 N6 1.334(4) . ?
C36 C37 1.401(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.405(5) . ?
C38 H38 0.9500 . ?
C39 C48 1.402(4) . ?
C39 C40 1.435(4) . ?
C40 C41 1.347(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.442(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(5) . ?
C42 C47 1.407(4) . ?
C43 C44 1.378(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.407(4) . ?
C46 Pt2 1.983(3) . ?
C47 C48 1.415(4) . ?
C48 N6 1.377(4) . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
N6 Pt2 1.993(2) . ?
O3 Pt2 2.064(2) . ?
O4 Pt2 2.009(2) . ?
O5 H5A 0.81(4) . ?
O5 H5B 0.87(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
N1 C1 C2 108.2(3) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
N1 C4 C3 106.7(3) . . ?
N1 C4 C5 119.7(3) . . ?
C3 C4 C5 133.5(3) . . ?
O1 C5 C6 126.5(3) . . ?
O1 C5 C4 114.5(3) . . ?
C6 C5 C4 119.0(3) . . ?
C5 C6 C7 125.9(3) . . ?
C5 C6 H6 117.1 . . ?
C7 C6 H6 117.1 . . ?
O2 C7 C6 127.4(3) . . ?
O2 C7 C8 113.4(3) . . ?
C6 C7 C8 119.2(3) . . ?
N2 C8 C9 107.1(3) . . ?
N2 C8 C7 120.2(3) . . ?
C9 C8 C7 132.6(3) . . ?
C8 C9 C10 108.0(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
C11 C10 C9 107.5(3) . . ?
C11 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
N2 C11 C10 107.2(3) . . ?
N2 C11 H11 126.4 . . ?
C10 C11 H11 126.4 . . ?
N3 C12 C13 120.9(3) . . ?
N3 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C24 C15 C14 117.2(3) . . ?
C24 C15 C16 117.4(3) . . ?
C14 C15 C16 125.4(3) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C23 C18 C19 117.2(3) . . ?
C23 C18 C17 117.9(3) . . ?
C19 C18 C17 124.9(3) . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 116.8(3) . . ?
C21 C22 Pt1 130.1(2) . . ?
C23 C22 Pt1 113.16(19) . . ?
C22 C23 C18 124.1(3) . . ?
C22 C23 C24 115.4(3) . . ?
C18 C23 C24 120.5(3) . . ?
N3 C24 C15 123.4(3) . . ?
N3 C24 C23 115.3(2) . . ?
C15 C24 C23 121.2(3) . . ?
C1 N1 C4 109.9(3) . . ?
C1 N1 H1A 125.0 . . ?
C4 N1 H1A 125.0 . . ?
C8 N2 C11 110.1(3) . . ?
C8 N2 H2A 125.0 . . ?
C11 N2 H2A 125.0 . . ?
C12 N3 C24 118.1(2) . . ?
C12 N3 Pt1 128.1(2) . . ?
C24 N3 Pt1 113.82(18) . . ?
C5 O1 Pt1 123.76(19) . . ?
C7 O2 Pt1 123.56(19) . . ?
C22 Pt1 N3 82.26(11) . . ?
C22 Pt1 O2 92.59(10) . . ?
N3 Pt1 O2 174.82(10) . . ?
C22 Pt1 O1 174.57(10) . . ?
N3 Pt1 O1 92.49(9) . . ?
O2 Pt1 O1 92.65(8) . . ?
N4 C25 C26 107.9(3) . . ?
N4 C25 H25 126.1 . . ?
C26 C25 H25 126.1 . . ?
C25 C26 C27 107.6(3) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 H26 126.2 . . ?
C28 C27 C26 107.7(3) . . ?
C28 C27 H27 126.2 . . ?
C26 C27 H27 126.2 . . ?
N4 C28 C27 106.7(3) . . ?
N4 C28 C29 120.8(2) . . ?
C27 C28 C29 132.5(3) . . ?
O3 C29 C30 125.7(3) . . ?
O3 C29 C28 115.2(2) . . ?
C30 C29 C28 119.1(2) . . ?
C31 C30 C29 127.4(3) . . ?
C31 C30 H30 116.3 . . ?
C29 C30 H30 116.3 . . ?
O4 C31 C30 127.5(3) . . ?
O4 C31 C32 113.7(2) . . ?
C30 C31 C32 118.9(2) . . ?
N5 C32 C33 107.0(3) . . ?
N5 C32 C31 121.3(3) . . ?
C33 C32 C31 131.7(3) . . ?
C32 C33 C34 107.4(3) . . ?
C32 C33 H33 126.3 . . ?
C34 C33 H33 126.3 . . ?
C35 C34 C33 107.5(3) . . ?
C35 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
N5 C35 C34 108.2(3) . . ?
N5 C35 H35 125.9 . . ?
C34 C35 H35 125.9 . . ?
N6 C36 C37 121.9(3) . . ?
N6 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C48 C39 C38 117.4(3) . . ?
C48 C39 C40 117.1(3) . . ?
C38 C39 C40 125.5(3) . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 122.2(3) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C43 C42 C47 116.8(3) . . ?
C43 C42 C41 125.8(3) . . ?
C47 C42 C41 117.4(3) . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 121.5(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 116.9(3) . . ?
C45 C46 Pt2 130.9(2) . . ?
C47 C46 Pt2 112.2(2) . . ?
C42 C47 C46 123.9(3) . . ?
C42 C47 C48 119.8(3) . . ?
C46 C47 C48 116.2(2) . . ?
N6 C48 C39 122.5(3) . . ?
N6 C48 C47 115.3(2) . . ?
C39 C48 C47 122.2(3) . . ?
C25 N4 C28 110.1(2) . . ?
C25 N4 H4 125.0 . . ?
C28 N4 H4 125.0 . . ?
C35 N5 C32 109.9(2) . . ?
C35 N5 H5 125.0 . . ?
C32 N5 H5 125.0 . . ?
C36 N6 C48 118.7(2) . . ?
C36 N6 Pt2 127.7(2) . . ?
C48 N6 Pt2 113.58(19) . . ?
C29 O3 Pt2 122.95(18) . . ?
C31 O4 Pt2 123.01(18) . . ?
C46 Pt2 N6 82.66(11) . . ?
C46 Pt2 O4 92.62(10) . . ?
N6 Pt2 O4 175.27(9) . . ?
C46 Pt2 O3 174.02(9) . . ?
N6 Pt2 O3 91.37(9) . . ?
O4 Pt2 O3 93.36(8) . . ?
H5A O5 H5B 107(5) . . ?

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 -0.4(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C2 C3 C4 C5 175.6(3) . . . . ?
N1 C4 C5 O1 6.4(4) . . . . ?
C3 C4 C5 O1 -168.9(3) . . . . ?
N1 C4 C5 C6 -175.1(3) . . . . ?
C3 C4 C5 C6 9.7(5) . . . . ?
O1 C5 C6 C7 5.9(5) . . . . ?
C4 C5 C6 C7 -172.4(3) . . . . ?
C5 C6 C7 O2 -5.5(5) . . . . ?
C5 C6 C7 C8 172.9(3) . . . . ?
O2 C7 C8 N2 -4.9(4) . . . . ?
C6 C7 C8 N2 176.5(3) . . . . ?
O2 C7 C8 C9 170.7(3) . . . . ?
C6 C7 C8 C9 -7.8(5) . . . . ?
N2 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C10 -176.3(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 N2 -0.7(4) . . . . ?
N3 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C24 0.5(4) . . . . ?
C13 C14 C15 C16 -179.2(3) . . . . ?
C24 C15 C16 C17 0.9(4) . . . . ?
C14 C15 C16 C17 -179.5(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C23 -0.4(4) . . . . ?
C16 C17 C18 C19 179.0(3) . . . . ?
C23 C18 C19 C20 0.3(5) . . . . ?
C17 C18 C19 C20 -179.1(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C20 C21 C22 Pt1 -179.6(2) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
Pt1 C22 C23 C18 179.9(2) . . . . ?
C21 C22 C23 C24 179.1(3) . . . . ?
Pt1 C22 C23 C24 -1.1(3) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C17 C18 C23 C22 179.2(3) . . . . ?
C19 C18 C23 C24 -179.3(3) . . . . ?
C17 C18 C23 C24 0.1(4) . . . . ?
C14 C15 C24 N3 -0.3(4) . . . . ?
C16 C15 C24 N3 179.4(2) . . . . ?
C14 C15 C24 C23 179.1(2) . . . . ?
C16 C15 C24 C23 -1.2(4) . . . . ?
C22 C23 C24 N3 1.0(4) . . . . ?
C18 C23 C24 N3 -179.9(2) . . . . ?
C22 C23 C24 C15 -178.4(2) . . . . ?
C18 C23 C24 C15 0.7(4) . . . . ?
C2 C1 N1 C4 0.3(3) . . . . ?
C3 C4 N1 C1 -0.1(3) . . . . ?
C5 C4 N1 C1 -176.5(3) . . . . ?
C9 C8 N2 C11 -0.3(4) . . . . ?
C7 C8 N2 C11 176.4(3) . . . . ?
C10 C11 N2 C8 0.6(4) . . . . ?
C13 C12 N3 C24 0.2(4) . . . . ?
C13 C12 N3 Pt1 -178.7(2) . . . . ?
C15 C24 N3 C12 -0.1(4) . . . . ?
C23 C24 N3 C12 -179.5(2) . . . . ?
C15 C24 N3 Pt1 179.0(2) . . . . ?
C23 C24 N3 Pt1 -0.4(3) . . . . ?
C6 C5 O1 Pt1 -2.5(4) . . . . ?
C4 C5 O1 Pt1 175.93(18) . . . . ?
C6 C7 O2 Pt1 1.6(4) . . . . ?
C8 C7 O2 Pt1 -176.79(18) . . . . ?
N4 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 N4 0.8(3) . . . . ?
C26 C27 C28 C29 -177.2(3) . . . . ?
N4 C28 C29 O3 3.9(4) . . . . ?
C27 C28 C29 O3 -178.2(3) . . . . ?
N4 C28 C29 C30 -176.5(3) . . . . ?
C27 C28 C29 C30 1.3(5) . . . . ?
O3 C29 C30 C31 -0.8(5) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
C29 C30 C31 O4 2.9(5) . . . . ?
C29 C30 C31 C32 -176.8(3) . . . . ?
O4 C31 C32 N5 11.7(4) . . . . ?
C30 C31 C32 N5 -168.6(3) . . . . ?
O4 C31 C32 C33 -165.9(3) . . . . ?
C30 C31 C32 C33 13.8(5) . . . . ?
N5 C32 C33 C34 0.4(4) . . . . ?
C31 C32 C33 C34 178.3(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 N5 -0.7(4) . . . . ?
N6 C36 C37 C38 0.2(4) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C38 C39 C48 -0.7(4) . . . . ?
C37 C38 C39 C40 178.5(3) . . . . ?
C48 C39 C40 C41 -0.8(4) . . . . ?
C38 C39 C40 C41 -180.0(3) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C40 C41 C42 C43 -178.4(3) . . . . ?
C40 C41 C42 C47 0.4(4) . . . . ?
C47 C42 C43 C44 -0.5(4) . . . . ?
C41 C42 C43 C44 178.3(3) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C47 -1.4(4) . . . . ?
C44 C45 C46 Pt2 178.4(2) . . . . ?
C43 C42 C47 C46 -0.2(4) . . . . ?
C41 C42 C47 C46 -179.1(3) . . . . ?
C43 C42 C47 C48 178.9(3) . . . . ?
C41 C42 C47 C48 0.0(4) . . . . ?
C45 C46 C47 C42 1.1(4) . . . . ?
Pt2 C46 C47 C42 -178.7(2) . . . . ?
C45 C46 C47 C48 -178.0(2) . . . . ?
Pt2 C46 C47 C48 2.2(3) . . . . ?
C38 C39 C48 N6 0.3(4) . . . . ?
C40 C39 C48 N6 -178.9(3) . . . . ?
C38 C39 C48 C47 -179.6(3) . . . . ?
C40 C39 C48 C47 1.2(4) . . . . ?
C42 C47 C48 N6 179.3(2) . . . . ?
C46 C47 C48 N6 -1.6(4) . . . . ?
C42 C47 C48 C39 -0.8(4) . . . . ?
C46 C47 C48 C39 178.4(2) . . . . ?
C26 C25 N4 C28 0.7(3) . . . . ?
C27 C28 N4 C25 -1.0(3) . . . . ?
C29 C28 N4 C25 177.4(3) . . . . ?
C34 C35 N5 C32 1.0(3) . . . . ?
C33 C32 N5 C35 -0.9(3) . . . . ?
C31 C32 N5 C35 -179.1(3) . . . . ?
C37 C36 N6 C48 -0.6(4) . . . . ?
C37 C36 N6 Pt2 179.5(2) . . . . ?
C39 C48 N6 C36 0.3(4) . . . . ?
C47 C48 N6 C36 -179.8(2) . . . . ?
C39 C48 N6 Pt2 -179.8(2) . . . . ?
C47 C48 N6 Pt2 0.1(3) . . . . ?
C30 C29 O3 Pt2 -2.2(4) . . . . ?
C28 C29 O3 Pt2 177.32(17) . . . . ?
C30 C31 O4 Pt2 -1.3(4) . . . . ?
C32 C31 O4 Pt2 178.39(17) . . . . ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_kk-11-1
_database_code_depnum_ccdc_archive 'CCDC 2158669'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         '4(C23 H19 N3 O3 Pt, C20 H44 N, 2(C H Cl3), Cl'
_chemical_formula_sum            'C114 H122 Cl7 N13 O12 Pt4'
_chemical_formula_weight         2894.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 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 0.1812 0.2072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.3179 10.3664 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   20.783(5)
_cell_length_b                   23.203(6)
_cell_length_c                   22.652(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.778(4)
_cell_angle_gamma                90
_cell_volume                     10922(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    58189
_cell_measurement_theta_min      1.501
_cell_measurement_theta_max      29.238

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             5696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    7.438
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81082
_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            58189
_diffrn_reflns_av_unetI/netI     0.1370
_diffrn_reflns_av_R_equivalents  0.1780
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.501
_diffrn_reflns_theta_max         29.238
_diffrn_reflns_theta_full        29.110
_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             9992
_reflns_number_gt                7788
_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       '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)+(0.1011P)²+31.8790P] 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         9992
_refine_ls_number_parameters     676
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4878(6) 0.9274(5) 0.3808(5) 0.070(3) Uani 1 1 d . . . . .
H1 H 0.4576 0.9425 0.3530 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5070(7) 0.9534(5) 0.4299(5) 0.078(4) Uani 1 1 d . . . . .
H2 H 0.4930 0.9900 0.4435 0.094 Uiso 1 1 calc R U . . .
C3 C 0.5516(7) 0.9172(5) 0.4581(4) 0.073(3) Uani 1 1 d . . . . .
H3 H 0.5735 0.9250 0.4943 0.088 Uiso 1 1 calc R U . . .
C4 C 0.5584(5) 0.8681(5) 0.4241(4) 0.060(3) Uani 1 1 d . . . . .
C5 C 0.5944(5) 0.8170(4) 0.4375(4) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.6027(5) 0.7735(4) 0.3968(4) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.5854 0.7804 0.3584 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6332(6) 0.7211(5) 0.4050(4) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.6377(6) 0.6822(4) 0.3545(5) 0.061(3) Uani 1 1 d . . . . .
N1 N 0.6754(7) 0.6324(5) 0.3574(5) 0.107(5) Uani 1 1 d . . . . .
H9 H 0.7009 0.6227 0.3872 0.128 Uiso 1 1 calc R U . . .
C10 C 0.6668(8) 0.6018(6) 0.3085(5) 0.101(5) Uani 1 1 d . . . . .
H10 H 0.6843 0.5647 0.3011 0.121 Uiso 1 1 calc R U . . .
C11 C 0.6284(8) 0.6329(6) 0.2703(5) 0.094(5) Uani 1 1 d . . . . .
H11 H 0.6170 0.6225 0.2310 0.113 Uiso 1 1 calc R U . . .
C12 C 0.7361(5) 0.6448(5) 0.5516(5) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.7286 0.6372 0.5109 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7685(5) 0.6060(5) 0.5836(5) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.7837 0.5717 0.5655 0.080 Uiso 1 1 calc R U . . .
C14 C 0.7800(5) 0.6156(5) 0.6436(5) 0.064(3) Uani 1 1 d . . . . .
H14 H 0.8022 0.5884 0.6678 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7573(6) 0.6669(5) 0.6653(5) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.7647 0.6755 0.7058 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7246(5) 0.7060(4) 0.6318(4) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.6993(6) 0.7648(5) 0.6478(5) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.7082(7) 0.7865(6) 0.7049(5) 0.075(3) Uani 1 1 d . . . . .
H18 H 0.7281 0.7642 0.7352 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6868(8) 0.8420(6) 0.7152(5) 0.088(4) Uani 1 1 d . . . . .
C20 C 0.7261(8) 0.8391(6) 0.8136(5) 0.096(5) Uani 1 1 d . . . . .
H20 H 0.7071 0.8007 0.8181 0.144 Uiso 1 1 calc R U . . .
H20A H 0.7224 0.8604 0.8508 0.144 Uiso 1 1 calc R U . . .
H20B H 0.7716 0.8352 0.8035 0.144 Uiso 1 1 calc R U . . .
C21 C 0.6563(8) 0.8736(6) 0.6713(5) 0.094(5) Uani 1 1 d . . . . .
H21 H 0.6418 0.9118 0.6783 0.113 Uiso 1 1 calc R U . . .
C22 C 0.6474(8) 0.8468(6) 0.6154(5) 0.092(4) Uani 1 1 d . . . . .
H22 H 0.6248 0.8672 0.5852 0.111 Uiso 1 1 calc R U . . .
C23 C 0.6698(6) 0.7936(5) 0.6036(5) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.6093(6) 0.6826(5) 0.2999(5) 0.067(3) Uani 1 1 d . . . . .
H1A H 0.5814 0.7116 0.2848 0.080 Uiso 1 1 calc R U . . .
N2 N 0.5180(4) 0.8756(4) 0.3762(3) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.5126 0.8508 0.3471 0.069 Uiso 1 1 calc R U . . .
N3 N 0.7141(4) 0.6933(4) 0.5739(4) 0.060(2) Uani 1 1 d . . . . .
O1 O 0.6618(4) 0.7036(3) 0.4511(3) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.6151(4) 0.8168(3) 0.4910(3) 0.064(2) Uani 1 1 d . . . . .
O3 O 0.6930(6) 0.8693(4) 0.7680(3) 0.102(3) Uani 1 1 d . . . . .
Pt1 Pt 0.66487(2) 0.75245(2) 0.52821(2) 0.06149(19) Uani 1 1 d . . . . .
C24 C 0.9012(5) 0.5455(4) 0.7318(4) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.9364 0.5370 0.7069 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8529(5) 0.5081(5) 0.7475(4) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.8480 0.4693 0.7349 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8129(5) 0.5380(5) 0.7853(4) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.7761 0.5227 0.8043 0.073 Uiso 1 1 calc R U . . .
C27 C 0.8354(4) 0.5937(4) 0.7906(4) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.8101(5) 0.6401(4) 0.8259(4) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.8437(4) 0.6895(4) 0.8337(4) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.8832 0.6919 0.8133 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8275(5) 0.7382(4) 0.8686(4) 0.049(2) Uani 1 1 d . . . . .
C31 C 0.8737(5) 0.7859(4) 0.8756(4) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.8618(5) 0.8338(4) 0.9105(4) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.8271 0.8411 0.9310 0.082 Uiso 1 1 calc R U . . .
C33 C 0.9166(6) 0.8674(5) 0.9059(5) 0.071(3) Uani 1 1 d . . . . .
H33 H 0.9233 0.9033 0.9253 0.086 Uiso 1 1 calc R U . . .
C34 C 0.9590(6) 0.8417(6) 0.8698(5) 0.072(3) Uani 1 1 d . . . . .
H34 H 0.9999 0.8564 0.8590 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6217(5) 0.5739(5) 0.8792(4) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.6551 0.5584 0.8558 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5672(5) 0.5409(5) 0.8894(4) 0.063(3) Uani 1 1 d . . . . .
H36 H 0.5636 0.5036 0.8724 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5180(5) 0.5620(5) 0.9243(4) 0.061(3) Uani 1 1 d . . . . .
C38 C 0.4178(6) 0.5458(7) 0.9705(5) 0.090(4) Uani 1 1 d . . . . .
H38 H 0.4371 0.5628 1.0061 0.135 Uiso 1 1 calc R U . . .
H38A H 0.3902 0.5134 0.9815 0.135 Uiso 1 1 calc R U . . .
H38B H 0.3920 0.5749 0.9497 0.135 Uiso 1 1 calc R U . . .
C39 C 0.5213(5) 0.6171(6) 0.9461(4) 0.064(3) Uani 1 1 d . . . . .
H39 H 0.4870 0.6324 0.9686 0.077 Uiso 1 1 calc R U . . .
C40 C 0.5777(5) 0.6514(5) 0.9345(4) 0.056(3) Uani 1 1 d . . . . .
C41 C 0.6286(5) 0.6287(5) 0.9022(4) 0.063(3) Uani 1 1 d . . . . .
C42 C 0.5877(5) 0.7085(5) 0.9595(4) 0.054(2) Uani 1 1 d . . . . .
C43 C 0.5455(5) 0.7419(5) 0.9921(5) 0.061(3) Uani 1 1 d . . . . .
H43 H 0.5030 0.7286 0.9987 0.073 Uiso 1 1 calc R U . . .
C44 C 0.5643(6) 0.7922(6) 1.0141(5) 0.074(3) Uani 1 1 d . . . . .
H44 H 0.5352 0.8144 1.0367 0.089 Uiso 1 1 calc R U . . .
C45 C 0.6251(7) 0.8123(5) 1.0046(4) 0.071(3) Uani 1 1 d . . . . .
H45 H 0.6391 0.8476 1.0217 0.086 Uiso 1 1 calc R U . . .
C46 C 0.6653(5) 0.7805(6) 0.9699(4) 0.061(3) Uani 1 1 d . . . . .
H46 H 0.7066 0.7953 0.9609 0.074 Uiso 1 1 calc R U . . .
C32 C 0.9324(5) 0.7906(4) 0.8516(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.9520 0.7632 0.8263 0.053 Uiso 1 1 calc R U . . .
N5 N 0.8896(4) 0.5961(4) 0.7579(3) 0.0504(19) Uani 1 1 d . . . . .
H5 H 0.9139 0.6269 0.7543 0.060 Uiso 1 1 calc R U . . .
N6 N 0.6478(4) 0.7293(4) 0.9485(3) 0.0524(19) Uani 1 1 d . . . . .
O4 O 0.7755(3) 0.7431(3) 0.8963(3) 0.0568(18) Uani 1 1 d . . . . .
O5 O 0.7539(3) 0.6289(3) 0.8471(3) 0.0544(16) Uani 1 1 d . . . . .
O6 O 0.4673(3) 0.5257(4) 0.9329(3) 0.075(2) Uani 1 1 d . . . . .
Pt2 Pt 0.70307(2) 0.68173(2) 0.89756(2) 0.05017(18) Uani 1 1 d . . . . .
Cl1 Cl 1.0000 0.69759(15) 0.7500 0.0524(8) Uani 1 2 d S T P . .
C47 C 0.5391(6) 0.6724(5) 0.7087(5) 0.064(3) Uani 1 1 d . . . . .
H47 H 0.5088 0.6532 0.6811 0.077 Uiso 1 1 calc R U . . .
H47A H 0.5669 0.6979 0.6849 0.077 Uiso 1 1 calc R U . . .
C48 C 0.5815(6) 0.6265(5) 0.7367(5) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.6180 0.6449 0.7579 0.081 Uiso 1 1 calc R U . . .
H48A H 0.5563 0.6043 0.7658 0.081 Uiso 1 1 calc R U . . .
C49 C 0.6062(5) 0.5871(5) 0.6910(4) 0.064(3) Uani 1 1 d . . . . .
H49 H 0.6301 0.6096 0.6613 0.077 Uiso 1 1 calc R U . . .
H49A H 0.5696 0.5680 0.6706 0.077 Uiso 1 1 calc R U . . .
C50 C 0.6505(6) 0.5415(5) 0.7177(5) 0.072(3) Uani 1 1 d . . . . .
H50 H 0.6278 0.5218 0.7501 0.087 Uiso 1 1 calc R U . . .
H50A H 0.6889 0.5606 0.7349 0.087 Uiso 1 1 calc R U . . .
C51 C 0.6723(7) 0.4961(5) 0.6725(5) 0.077(3) Uani 1 1 d . . . . .
H51 H 0.6352 0.4728 0.6600 0.116 Uiso 1 1 calc R U . . .
H51A H 0.7050 0.4711 0.6907 0.116 Uiso 1 1 calc R U . . .
H51B H 0.6904 0.5155 0.6382 0.116 Uiso 1 1 calc R U . . .
C52 C 0.5437(7) 0.7465(5) 0.7876(6) 0.081(4) Uani 1 1 d . . . . .
H52 H 0.5753 0.7655 0.7618 0.098 Uiso 1 1 calc R U . . .
H52A H 0.5678 0.7208 0.8148 0.098 Uiso 1 1 calc R U . . .
C53 C 0.5110(7) 0.7922(6) 0.8237(5) 0.083(4) Uani 1 1 d . . . . .
H53 H 0.4873 0.7738 0.8564 0.100 Uiso 1 1 calc R U . . .
H53A H 0.4794 0.8132 0.7986 0.100 Uiso 1 1 calc R U . . .
C54 C 0.5594(8) 0.8343(7) 0.8488(8) 0.110(5) Uiso 1 1 d D . . . .
H54 H 0.5843 0.8125 0.8790 0.132 Uiso 0.60(3) 1 calc R U P A 1
H54A H 0.5896 0.8424 0.8164 0.132 Uiso 0.60(3) 1 calc R U P A 1
H54B H 0.5825 0.8544 0.8169 0.132 Uiso 0.40(3) 1 calc R U P A 2
H54C H 0.5911 0.8145 0.8748 0.132 Uiso 0.40(3) 1 calc R U P A 2
C55 C 0.5458(16) 0.8891(11) 0.8751(12) 0.098(8) Uiso 0.60(3) 1 d . . P A 1
H55 H 0.5138 0.8820 0.9062 0.118 Uiso 0.60(3) 1 calc R U P A 1
H55A H 0.5239 0.9125 0.8443 0.118 Uiso 0.60(3) 1 calc R U P A 1
C56 C 0.5960(11) 0.9263(11) 0.9018(11) 0.095(8) Uiso 0.60(3) 1 d . . P A 1
H56 H 0.6251 0.9027 0.9263 0.143 Uiso 0.60(3) 1 calc R U P A 1
H56A H 0.5758 0.9557 0.9264 0.143 Uiso 0.60(3) 1 calc R U P A 1
H56B H 0.6206 0.9450 0.8705 0.143 Uiso 0.60(3) 1 calc R U P A 1
C57 C 0.5175(18) 0.8770(14) 0.8845(12) 0.081(10) Uiso 0.40(3) 1 d D . P A 2
H57 H 0.4832 0.8557 0.9052 0.097 Uiso 0.40(3) 1 calc R U P A 2
H57A H 0.5445 0.8969 0.9145 0.097 Uiso 0.40(3) 1 calc R U P A 2
C58 C 0.4872(18) 0.9215(15) 0.8420(16) 0.105(14) Uiso 0.40(3) 1 d D . P A 2
H58 H 0.4841 0.9589 0.8619 0.157 Uiso 0.40(3) 1 calc R U P A 2
H58A H 0.4440 0.9086 0.8300 0.157 Uiso 0.40(3) 1 calc R U P A 2
H58B H 0.5140 0.9254 0.8070 0.157 Uiso 0.40(3) 1 calc R U P A 2
N7 N 0.5000 0.7105(6) 0.7500 0.061(3) Uani 1 2 d S T P . .
C59 C 0.7641(6) 0.4631(5) 0.4570(6) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.7469 0.4333 0.4291 0.090 Uiso 1 1 calc R U . . .
Cl2 Cl 0.7274(2) 0.52847(15) 0.43905(16) 0.1025(12) Uani 1 1 d . . . . .
Cl3 Cl 0.7426(2) 0.44277(16) 0.52835(15) 0.0965(11) Uani 1 1 d . . . . .
Cl4 Cl 0.84668(19) 0.46643(17) 0.44812(15) 0.0968(11) 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 1.322(15) . ?
C1 N2 1.361(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(15) . ?
C3 H3 0.9500 . ?
C4 N2 1.373(13) . ?
C4 C5 1.431(15) . ?
C5 O2 1.281(12) . ?
C5 C6 1.380(14) . ?
C6 C7 1.381(15) . ?
C6 H6 0.9500 . ?
C7 O1 1.263(12) . ?
C7 C8 1.462(15) . ?
C8 C9 1.363(14) . ?
C8 N1 1.397(14) . ?
N1 C10 1.326(15) . ?
N1 H9 0.8800 . ?
C10 C11 1.374(18) . ?
C10 H10 0.9500 . ?
C11 C9 1.396(17) . ?
C11 H11 0.9500 . ?
C12 N3 1.317(14) . ?
C12 C13 1.332(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.358(15) . ?
C15 H15 0.9500 . ?
C16 N3 1.358(12) . ?
C16 C17 1.508(15) . ?
C17 C23 1.345(15) . ?
C17 C18 1.397(15) . ?
C18 C19 1.384(18) . ?
C18 H18 0.9500 . ?
C19 O3 1.358(14) . ?
C19 C21 1.382(16) . ?
C20 O3 1.418(13) . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.421(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.347(17) . ?
C22 H22 0.9500 . ?
C23 Pt1 1.959(11) . ?
C9 H1A 0.9500 . ?
N2 H2A 0.8800 . ?
N3 Pt1 1.995(9) . ?
O1 Pt1 2.083(7) . ?
O2 Pt1 1.996(7) . ?
C24 N5 1.337(12) . ?
C24 C25 1.377(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(13) . ?
C26 H26 0.9500 . ?
C27 N5 1.359(12) . ?
C27 C28 1.444(13) . ?
C28 O5 1.296(11) . ?
C28 C29 1.351(13) . ?
C29 C30 1.424(13) . ?
C29 H29 0.9500 . ?
C30 O4 1.261(11) . ?
C30 C31 1.472(14) . ?
C31 C32 1.348(13) . ?
C31 N4 1.386(13) . ?
N4 C33 1.387(15) . ?
N4 H32 0.8800 . ?
C33 C34 1.349(17) . ?
C33 H33 0.9500 . ?
C34 C32 1.370(15) . ?
C34 H34 0.9500 . ?
C35 C41 1.381(15) . ?
C35 C36 1.388(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(15) . ?
C36 H36 0.9500 . ?
C37 O6 1.365(12) . ?
C37 C39 1.372(16) . ?
C38 O6 1.422(14) . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.445(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(14) . ?
C40 C42 1.454(15) . ?
C41 Pt2 1.981(12) . ?
C42 N6 1.365(13) . ?
C42 C43 1.391(14) . ?
C43 C44 1.324(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(15) . ?
C45 H45 0.9500 . ?
C46 N6 1.332(14) . ?
C46 H46 0.9500 . ?
C32 H4 0.9500 . ?
N5 H5 0.8800 . ?
N6 Pt2 1.975(8) . ?
O4 Pt2 2.072(7) . ?
O5 Pt2 1.990(7) . ?
C47 C48 1.517(15) . ?
C47 N7 1.528(13) . ?
C47 H47 0.9900 . ?
C47 H47A 0.9900 . ?
C48 C49 1.479(15) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 C50 1.522(16) . ?
C49 H49 0.9900 . ?
C49 H49A 0.9900 . ?
C50 C51 1.540(15) . ?
C50 H50 0.9900 . ?
C50 H50A 0.9900 . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 N7 1.493(14) . ?
C52 C53 1.507(18) . ?
C52 H52 0.9900 . ?
C52 H52A 0.9900 . ?
C53 C54 1.51(2) . ?
C53 H53 0.9900 . ?
C53 H53A 0.9900 . ?
C54 C55 1.43(3) . ?
C54 C57 1.554(10) . ?
C54 H54 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C55 C56 1.48(3) . ?
C55 H55 0.9900 . ?
C55 H55A 0.9900 . ?
C56 H56 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 C58 1.542(10) . ?
C57 H57 0.9900 . ?
C57 H57A 0.9900 . ?
C58 H58 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
N7 C52 1.493(14) 2_656 ?
N7 C47 1.528(13) 2_656 ?
C59 Cl4 1.733(13) . ?
C59 Cl2 1.743(12) . ?
C59 Cl3 1.747(13) . ?
C59 H59 1.0000 . ?

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 N2 109.5(11) . . ?
C2 C1 H1 125.2 . . ?
N2 C1 H1 125.2 . . ?
C1 C2 C3 107.4(11) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
C4 C3 C2 108.2(10) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
N2 C4 C3 105.6(10) . . ?
N2 C4 C5 125.7(9) . . ?
C3 C4 C5 128.4(10) . . ?
O2 C5 C6 125.8(10) . . ?
O2 C5 C4 111.9(9) . . ?
C6 C5 C4 122.3(9) . . ?
C5 C6 C7 128.0(9) . . ?
C5 C6 H6 116.0 . . ?
C7 C6 H6 116.0 . . ?
O1 C7 C6 127.2(10) . . ?
O1 C7 C8 114.3(10) . . ?
C6 C7 C8 118.3(9) . . ?
C9 C8 N1 106.6(9) . . ?
C9 C8 C7 132.3(10) . . ?
N1 C8 C7 121.1(9) . . ?
C10 N1 C8 109.5(10) . . ?
C10 N1 H9 125.2 . . ?
C8 N1 H9 125.2 . . ?
N1 C10 C11 108.4(12) . . ?
N1 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
C10 C11 C9 107.3(10) . . ?
C10 C11 H11 126.3 . . ?
C9 C11 H11 126.3 . . ?
N3 C12 C13 123.0(10) . . ?
N3 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 120.0(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 115.6(11) . . ?
C15 C14 H14 122.2 . . ?
C13 C14 H14 122.2 . . ?
C16 C15 C14 123.3(10) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 N3 117.8(10) . . ?
C15 C16 C17 129.9(9) . . ?
N3 C16 C17 112.2(9) . . ?
C23 C17 C18 124.2(12) . . ?
C23 C17 C16 115.3(9) . . ?
C18 C17 C16 120.4(10) . . ?
C19 C18 C17 116.9(11) . . ?
C19 C18 H18 121.5 . . ?
C17 C18 H18 121.5 . . ?
O3 C19 C21 115.1(11) . . ?
O3 C19 C18 123.8(11) . . ?
C21 C19 C18 121.1(11) . . ?
O3 C20 H20 109.5 . . ?
O3 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C21 C22 117.6(12) . . ?
C19 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
C23 C22 C21 122.3(11) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C17 C23 C22 117.7(10) . . ?
C17 C23 Pt1 115.1(9) . . ?
C22 C23 Pt1 127.2(8) . . ?
C8 C9 C11 107.9(10) . . ?
C8 C9 H1A 126.1 . . ?
C11 C9 H1A 126.1 . . ?
C1 N2 C4 109.2(9) . . ?
C1 N2 H2A 125.4 . . ?
C4 N2 H2A 125.4 . . ?
C12 N3 C16 120.3(10) . . ?
C12 N3 Pt1 124.5(7) . . ?
C16 N3 Pt1 115.2(7) . . ?
C7 O1 Pt1 121.8(7) . . ?
C5 O2 Pt1 124.7(7) . . ?
C19 O3 C20 116.8(10) . . ?
C23 Pt1 N3 82.1(4) . . ?
C23 Pt1 O2 91.4(4) . . ?
N3 Pt1 O2 173.5(3) . . ?
C23 Pt1 O1 176.0(4) . . ?
N3 Pt1 O1 94.0(3) . . ?
O2 Pt1 O1 92.5(3) . . ?
N5 C24 C25 107.5(9) . . ?
N5 C24 H24 126.2 . . ?
C25 C24 H24 126.2 . . ?
C24 C25 C26 106.9(9) . . ?
C24 C25 H25 126.6 . . ?
C26 C25 H25 126.6 . . ?
C27 C26 C25 108.5(9) . . ?
C27 C26 H26 125.8 . . ?
C25 C26 H26 125.8 . . ?
N5 C27 C26 105.8(8) . . ?
N5 C27 C28 125.6(8) . . ?
C26 C27 C28 128.5(9) . . ?
O5 C28 C29 126.1(9) . . ?
O5 C28 C27 113.0(8) . . ?
C29 C28 C27 120.9(9) . . ?
C28 C29 C30 128.3(9) . . ?
C28 C29 H29 115.8 . . ?
C30 C29 H29 115.8 . . ?
O4 C30 C29 123.9(9) . . ?
O4 C30 C31 116.2(8) . . ?
C29 C30 C31 119.9(9) . . ?
C32 C31 N4 109.6(9) . . ?
C32 C31 C30 127.6(9) . . ?
N4 C31 C30 122.8(9) . . ?
C31 N4 C33 104.8(10) . . ?
C31 N4 H32 127.6 . . ?
C33 N4 H32 127.6 . . ?
C34 C33 N4 110.0(10) . . ?
C34 C33 H33 125.0 . . ?
N4 C33 H33 125.0 . . ?
C33 C34 C32 107.5(11) . . ?
C33 C34 H34 126.2 . . ?
C32 C34 H34 126.2 . . ?
C41 C35 C36 121.8(10) . . ?
C41 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C37 120.5(11) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
O6 C37 C39 123.8(10) . . ?
O6 C37 C36 116.1(11) . . ?
C39 C37 C36 120.0(10) . . ?
O6 C38 H38 109.5 . . ?
O6 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C39 C40 118.9(10) . . ?
C37 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C40 C39 120.7(10) . . ?
C41 C40 C42 116.2(10) . . ?
C39 C40 C42 122.9(10) . . ?
C35 C41 C40 117.9(10) . . ?
C35 C41 Pt2 129.0(7) . . ?
C40 C41 Pt2 113.1(9) . . ?
N6 C42 C43 119.0(10) . . ?
N6 C42 C40 112.2(9) . . ?
C43 C42 C40 128.9(10) . . ?
C44 C43 C42 120.4(11) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.7(11) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 118.5(12) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
N6 C46 C45 121.7(11) . . ?
N6 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C31 C32 C34 108.1(9) . . ?
C31 C32 H4 125.9 . . ?
C34 C32 H4 125.9 . . ?
C24 N5 C27 111.3(8) . . ?
C24 N5 H5 124.4 . . ?
C27 N5 H5 124.4 . . ?
C46 N6 C42 119.6(9) . . ?
C46 N6 Pt2 123.6(7) . . ?
C42 N6 Pt2 116.7(7) . . ?
C30 O4 Pt2 124.9(6) . . ?
C28 O5 Pt2 125.2(6) . . ?
C37 O6 C38 116.8(10) . . ?
N6 Pt2 C41 81.6(4) . . ?
N6 Pt2 O5 175.5(3) . . ?
C41 Pt2 O5 94.0(4) . . ?
N6 Pt2 O4 93.0(3) . . ?
C41 Pt2 O4 174.6(4) . . ?
O5 Pt2 O4 91.4(3) . . ?
C48 C47 N7 117.4(9) . . ?
C48 C47 H47 107.9 . . ?
N7 C47 H47 107.9 . . ?
C48 C47 H47A 107.9 . . ?
N7 C47 H47A 107.9 . . ?
H47 C47 H47A 107.2 . . ?
C49 C48 C47 110.3(9) . . ?
C49 C48 H48 109.6 . . ?
C47 C48 H48 109.6 . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
H48 C48 H48A 108.1 . . ?
C48 C49 C50 111.4(9) . . ?
C48 C49 H49 109.3 . . ?
C50 C49 H49 109.3 . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
H49 C49 H49A 108.0 . . ?
C49 C50 C51 113.1(9) . . ?
C49 C50 H50 109.0 . . ?
C51 C50 H50 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
H50 C50 H50A 107.8 . . ?
C50 C51 H51 109.5 . . ?
C50 C51 H51A 109.5 . . ?
H51 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N7 C52 C53 115.4(12) . . ?
N7 C52 H52 108.4 . . ?
C53 C52 H52 108.4 . . ?
N7 C52 H52A 108.4 . . ?
C53 C52 H52A 108.4 . . ?
H52 C52 H52A 107.5 . . ?
C52 C53 C54 110.9(13) . . ?
C52 C53 H53 109.5 . . ?
C54 C53 H53 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
H53 C53 H53A 108.1 . . ?
C55 C54 C53 126.6(18) . . ?
C53 C54 C57 103.5(19) . . ?
C55 C54 H54 105.7 . . ?
C53 C54 H54 105.7 . . ?
C55 C54 H54A 105.7 . . ?
C53 C54 H54A 105.7 . . ?
H54 C54 H54A 106.1 . . ?
C53 C54 H54B 111.1 . . ?
C57 C54 H54B 111.1 . . ?
C53 C54 H54C 111.1 . . ?
C57 C54 H54C 111.1 . . ?
H54B C54 H54C 109.0 . . ?
C54 C55 C56 123(2) . . ?
C54 C55 H55 106.6 . . ?
C56 C55 H55 106.6 . . ?
C54 C55 H55A 106.6 . . ?
C56 C55 H55A 106.6 . . ?
H55 C55 H55A 106.5 . . ?
C55 C56 H56 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C58 C57 C54 109(2) . . ?
C58 C57 H57 109.8 . . ?
C54 C57 H57 109.8 . . ?
C58 C57 H57A 109.8 . . ?
C54 C57 H57A 109.8 . . ?
H57 C57 H57A 108.3 . . ?
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 . . ?
C52 N7 C52 111.8(12) . 2_656 ?
C52 N7 C47 107.4(7) . 2_656 ?
C52 N7 C47 110.4(7) 2_656 2_656 ?
C52 N7 C47 110.4(7) . . ?
C52 N7 C47 107.4(7) 2_656 . ?
C47 N7 C47 109.5(12) 2_656 . ?
Cl4 C59 Cl2 111.5(7) . . ?
Cl4 C59 Cl3 112.6(8) . . ?
Cl2 C59 Cl3 109.6(6) . . ?
Cl4 C59 H59 107.7 . . ?
Cl2 C59 H59 107.7 . . ?
Cl3 C59 H59 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
N2 C1 C2 C3 0.3(15) . . . . ?
C1 C2 C3 C4 -0.2(15) . . . . ?
C2 C3 C4 N2 0.1(13) . . . . ?
C2 C3 C4 C5 -174.2(11) . . . . ?
N2 C4 C5 O2 -164.1(9) . . . . ?
C3 C4 C5 O2 9.1(16) . . . . ?
N2 C4 C5 C6 13.9(16) . . . . ?
C3 C4 C5 C6 -172.8(11) . . . . ?
O2 C5 C6 C7 1.5(18) . . . . ?
C4 C5 C6 C7 -176.3(11) . . . . ?
C5 C6 C7 O1 -3.1(19) . . . . ?
C5 C6 C7 C8 -178.3(10) . . . . ?
O1 C7 C8 C9 173.0(13) . . . . ?
C6 C7 C8 C9 -11(2) . . . . ?
O1 C7 C8 N1 -4.8(17) . . . . ?
C6 C7 C8 N1 171.0(12) . . . . ?
C9 C8 N1 C10 -4.1(17) . . . . ?
C7 C8 N1 C10 174.2(13) . . . . ?
C8 N1 C10 C11 5.4(19) . . . . ?
N1 C10 C11 C9 -4.6(19) . . . . ?
N3 C12 C13 C14 0.4(17) . . . . ?
C12 C13 C14 C15 -1.3(16) . . . . ?
C13 C14 C15 C16 1.1(16) . . . . ?
C14 C15 C16 N3 0.1(16) . . . . ?
C14 C15 C16 C17 -176.9(11) . . . . ?
C15 C16 C17 C23 178.6(11) . . . . ?
N3 C16 C17 C23 1.5(14) . . . . ?
C15 C16 C17 C18 0.0(18) . . . . ?
N3 C16 C17 C18 -177.1(10) . . . . ?
C23 C17 C18 C19 -2(2) . . . . ?
C16 C17 C18 C19 176.5(12) . . . . ?
C17 C18 C19 O3 -178.9(13) . . . . ?
C17 C18 C19 C21 2(2) . . . . ?
O3 C19 C21 C22 -179.0(14) . . . . ?
C18 C19 C21 C22 0(2) . . . . ?
C19 C21 C22 C23 -3(3) . . . . ?
C18 C17 C23 C22 0(2) . . . . ?
C16 C17 C23 C22 -178.8(12) . . . . ?
C18 C17 C23 Pt1 179.6(10) . . . . ?
C16 C17 C23 Pt1 1.0(14) . . . . ?
C21 C22 C23 C17 3(2) . . . . ?
C21 C22 C23 Pt1 -177.1(12) . . . . ?
N1 C8 C9 C11 1.2(16) . . . . ?
C7 C8 C9 C11 -176.9(13) . . . . ?
C10 C11 C9 C8 2.0(17) . . . . ?
C2 C1 N2 C4 -0.2(13) . . . . ?
C3 C4 N2 C1 0.1(12) . . . . ?
C5 C4 N2 C1 174.5(10) . . . . ?
C13 C12 N3 C16 0.8(16) . . . . ?
C13 C12 N3 Pt1 -179.5(8) . . . . ?
C15 C16 N3 C12 -1.1(15) . . . . ?
C17 C16 N3 C12 176.5(9) . . . . ?
C15 C16 N3 Pt1 179.2(8) . . . . ?
C17 C16 N3 Pt1 -3.2(11) . . . . ?
C6 C7 O1 Pt1 2.7(16) . . . . ?
C8 C7 O1 Pt1 178.1(7) . . . . ?
C6 C5 O2 Pt1 -0.1(15) . . . . ?
C4 C5 O2 Pt1 177.9(7) . . . . ?
C21 C19 O3 C20 -177.8(15) . . . . ?
C18 C19 O3 C20 3(2) . . . . ?
N5 C24 C25 C26 -1.5(12) . . . . ?
C24 C25 C26 C27 2.2(12) . . . . ?
C25 C26 C27 N5 -2.0(11) . . . . ?
C25 C26 C27 C28 -178.8(9) . . . . ?
N5 C27 C28 O5 172.3(8) . . . . ?
C26 C27 C28 O5 -11.5(14) . . . . ?
N5 C27 C28 C29 -7.0(14) . . . . ?
C26 C27 C28 C29 169.2(10) . . . . ?
O5 C28 C29 C30 3.6(16) . . . . ?
C27 C28 C29 C30 -177.2(9) . . . . ?
C28 C29 C30 O4 -3.4(17) . . . . ?
C28 C29 C30 C31 174.4(10) . . . . ?
O4 C30 C31 C32 179.0(10) . . . . ?
C29 C30 C31 C32 1.0(16) . . . . ?
O4 C30 C31 N4 0.0(14) . . . . ?
C29 C30 C31 N4 -177.9(9) . . . . ?
C32 C31 N4 C33 0.1(11) . . . . ?
C30 C31 N4 C33 179.2(9) . . . . ?
C31 N4 C33 C34 0.6(12) . . . . ?
N4 C33 C34 C32 -1.1(13) . . . . ?
C41 C35 C36 C37 -1.1(16) . . . . ?
C35 C36 C37 O6 -178.3(9) . . . . ?
C35 C36 C37 C39 3.8(15) . . . . ?
O6 C37 C39 C40 179.5(9) . . . . ?
C36 C37 C39 C40 -2.8(15) . . . . ?
C37 C39 C40 C41 -0.8(14) . . . . ?
C37 C39 C40 C42 -175.3(9) . . . . ?
C36 C35 C41 C40 -2.4(15) . . . . ?
C36 C35 C41 Pt2 176.2(8) . . . . ?
C39 C40 C41 C35 3.3(14) . . . . ?
C42 C40 C41 C35 178.2(8) . . . . ?
C39 C40 C41 Pt2 -175.5(7) . . . . ?
C42 C40 C41 Pt2 -0.6(11) . . . . ?
C41 C40 C42 N6 -2.6(12) . . . . ?
C39 C40 C42 N6 172.1(8) . . . . ?
C41 C40 C42 C43 178.4(10) . . . . ?
C39 C40 C42 C43 -6.9(16) . . . . ?
N6 C42 C43 C44 -2.5(16) . . . . ?
C40 C42 C43 C44 176.4(10) . . . . ?
C42 C43 C44 C45 0.6(18) . . . . ?
C43 C44 C45 C46 2.6(17) . . . . ?
C44 C45 C46 N6 -4.1(16) . . . . ?
N4 C31 C32 C34 -0.8(12) . . . . ?
C30 C31 C32 C34 -179.8(10) . . . . ?
C33 C34 C32 C31 1.1(12) . . . . ?
C25 C24 N5 C27 0.2(11) . . . . ?
C26 C27 N5 C24 1.2(11) . . . . ?
C28 C27 N5 C24 178.0(9) . . . . ?
C45 C46 N6 C42 2.2(15) . . . . ?
C45 C46 N6 Pt2 179.3(7) . . . . ?
C43 C42 N6 C46 1.1(14) . . . . ?
C40 C42 N6 C46 -178.0(8) . . . . ?
C43 C42 N6 Pt2 -176.2(7) . . . . ?
C40 C42 N6 Pt2 4.7(10) . . . . ?
C29 C30 O4 Pt2 0.3(13) . . . . ?
C31 C30 O4 Pt2 -177.6(6) . . . . ?
C29 C28 O5 Pt2 -0.7(13) . . . . ?
C27 C28 O5 Pt2 -179.9(5) . . . . ?
C39 C37 O6 C38 -4.7(15) . . . . ?
C36 C37 O6 C38 177.5(9) . . . . ?
N7 C47 C48 C49 169.5(9) . . . . ?
C47 C48 C49 C50 178.3(10) . . . . ?
C48 C49 C50 C51 174.6(10) . . . . ?
N7 C52 C53 C54 -167.1(11) . . . . ?
C52 C53 C54 C55 167(2) . . . . ?
C52 C53 C54 C57 -179.4(15) . . . . ?
C53 C54 C55 C56 176(2) . . . . ?
C53 C54 C57 C58 -81(3) . . . . ?
C53 C52 N7 C52 51.7(8) . . . 2_656 ?
C53 C52 N7 C47 -69.5(13) . . . 2_656 ?
C53 C52 N7 C47 171.2(10) . . . . ?
C48 C47 N7 C52 65.1(13) . . . . ?
C48 C47 N7 C52 -172.7(10) . . . 2_656 ?
C48 C47 N7 C47 -52.9(8) . . . 2_656 ?

_refine_diff_density_max         2.768
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.190

####################################################################### 
# 
# 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_kk-3-1_d
_database_code_depnum_ccdc_archive 'CCDC 2158672'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         'C24 H17 N3 O2 Pt, C16 H36 N, C H2 Cl2, Cl'
_chemical_formula_sum            'C41 H55 Cl3 N4 O2 Pt'
_chemical_formula_weight         937.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 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 0.1813 0.2074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0082 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.3248 10.3721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   28.1013(6)
_cell_length_b                   8.2546(2)
_cell_length_c                   17.2008(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3989.98(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    40495
_cell_measurement_theta_min      1.654
_cell_measurement_theta_max      29.248

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    5.235
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81106
_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            40495
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         29.248
_diffrn_reflns_theta_full        29.120
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7272
_reflns_number_gt                6832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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)+19.7028P] 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 2944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7272
_refine_ls_number_parameters     458
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.002
_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 0.6409(5) 0.2966(15) 0.9538(7) 0.033(3) Uani 1 1 d . . . . .
H1 H 0.6568 0.3012 1.0025 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5962(5) 0.3573(16) 0.9385(9) 0.038(4) Uani 1 1 d . . . . .
H2 H 0.5758 0.4111 0.9741 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5868(5) 0.3243(16) 0.8606(7) 0.030(3) Uani 1 1 d . . . . .
H3 H 0.5584 0.3511 0.8336 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6259(4) 0.2461(13) 0.8289(6) 0.019(2) Uani 1 1 d . . . . .
C5 C 0.6338(4) 0.1911(12) 0.7514(6) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.6779(4) 0.1339(12) 0.7279(6) 0.016(2) Uani 1 1 d . . . . .
H6 H 0.7013 0.1305 0.7676 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6933(4) 0.0800(12) 0.6546(6) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.7409(4) 0.0320(12) 0.6430(6) 0.015(2) Uani 1 1 d . . . . .
N2 N 0.7606(3) 0.0136(11) 0.5686(5) 0.020(2) Uani 1 1 d . . . . .
H9 H 0.7449 0.0246 0.5246 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8073(4) -0.0234(15) 0.5745(6) 0.026(3) Uani 1 1 d . . . . .
H10 H 0.8286 -0.0399 0.5324 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8187(4) -0.0332(14) 0.6520(7) 0.027(3) Uani 1 1 d . . . . .
H11 H 0.8489 -0.0610 0.6728 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5248(3) 0.1810(11) 0.5863(9) 0.020(2) Uani 1 1 d . . . . .
C13 C 0.4933(4) 0.2392(14) 0.6412(7) 0.027(3) Uani 1 1 d . . . . .
H13 H 0.5045 0.2660 0.6917 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4456(4) 0.2589(15) 0.6233(7) 0.029(2) Uani 1 1 d . . . . .
H14 H 0.4248 0.3018 0.6616 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4273(4) 0.2173(15) 0.5506(8) 0.029(2) Uani 1 1 d . . . . .
H15 H 0.3944 0.2296 0.5395 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4589(4) 0.1567(14) 0.4939(8) 0.030(3) Uani 1 1 d . . . . .
C17 C 0.4443(5) 0.1031(17) 0.4191(8) 0.040(3) Uani 1 1 d . . . . .
H17 H 0.4115 0.1083 0.4058 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4761(4) 0.0441(15) 0.3655(8) 0.032(3) Uani 1 1 d . . . . .
H18 H 0.4651 0.0112 0.3157 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5259(4) 0.0316(12) 0.3839(7) 0.024(3) Uani 1 1 d . . . . .
C20 C 0.5604(5) -0.0206(14) 0.3318(7) 0.032(3) Uani 1 1 d . . . . .
H20 H 0.5523 -0.0521 0.2804 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6072(5) -0.0250(14) 0.3578(7) 0.029(3) Uani 1 1 d . . . . .
H21 H 0.6315 -0.0591 0.3230 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6196(4) 0.0197(12) 0.4341(7) 0.022(2) Uani 1 1 d . . . . .
H22 H 0.6518 0.0135 0.4506 0.026 Uiso 1 1 calc R U . . .
C23 C 0.5395(4) 0.0774(13) 0.4586(7) 0.021(2) Uani 1 1 d . . . . .
C24 C 0.5070(5) 0.1402(13) 0.5132(7) 0.027(3) Uani 1 1 d . . . . .
N1 N 0.6584(3) 0.2296(11) 0.8883(5) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.6864 0.1826 0.8841 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7780(4) 0.0050(14) 0.6947(6) 0.023(2) Uani 1 1 d . . . . .
H2A H 0.7760 0.0114 0.7497 0.027 Uiso 1 1 calc R U . . .
N3 N 0.5860(3) 0.0709(12) 0.4833(5) 0.021(2) Uani 1 1 d . . . . .
O1 O 0.5970(2) 0.1999(9) 0.7071(4) 0.0143(15) Uani 1 1 d . . . . .
O2 O 0.6670(2) 0.0793(7) 0.5922(6) 0.0218(14) Uani 1 1 d . . . . .
Pt1 Pt 0.59456(2) 0.13632(4) 0.59454(4) 0.02067(14) Uani 1 1 d . . . . .
C25 C 0.6573(4) 0.4520(13) 0.4591(6) 0.020(2) Uani 1 1 d . . . . .
H25 H 0.6397 0.3883 0.4985 0.024 Uiso 1 1 calc R U . . .
H25A H 0.6747 0.3743 0.4259 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6214(4) 0.5406(13) 0.4090(7) 0.024(3) Uani 1 1 d . . . . .
H26 H 0.6073 0.6307 0.4393 0.029 Uiso 1 1 calc R U . . .
H26A H 0.6379 0.5877 0.3634 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5821(4) 0.4296(15) 0.3813(8) 0.031(3) Uani 1 1 d . . . . .
H27 H 0.5654 0.3834 0.4269 0.037 Uiso 1 1 calc R U . . .
H27A H 0.5962 0.3388 0.3516 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5464(5) 0.5173(17) 0.3304(8) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.5326 0.6081 0.3594 0.065 Uiso 1 1 calc R U . . .
H28A H 0.5211 0.4422 0.3151 0.065 Uiso 1 1 calc R U . . .
H28B H 0.5624 0.5584 0.2838 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7220(4) 0.6568(14) 0.4418(7) 0.025(3) Uani 1 1 d . . . . .
H29 H 0.7001 0.7327 0.4150 0.030 Uiso 1 1 calc R U . . .
H29A H 0.7457 0.7224 0.4703 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7474(4) 0.5577(14) 0.3816(7) 0.028(3) Uani 1 1 d . . . . .
H30 H 0.7238 0.4955 0.3510 0.033 Uiso 1 1 calc R U . . .
H30A H 0.7688 0.4795 0.4077 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7769(4) 0.6674(15) 0.3262(7) 0.030(3) Uani 1 1 d . . . . .
H31 H 0.7884 0.6014 0.2819 0.036 Uiso 1 1 calc R U . . .
H31A H 0.7560 0.7533 0.3051 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8195(4) 0.7461(17) 0.3660(8) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.8083 0.8233 0.4052 0.055 Uiso 1 1 calc R U . . .
H32A H 0.8388 0.8033 0.3272 0.055 Uiso 1 1 calc R U . . .
H32B H 0.8389 0.6624 0.3911 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7262(4) 0.4441(12) 0.5457(6) 0.021(2) Uani 1 1 d . . . . .
H33 H 0.7072 0.3848 0.5850 0.025 Uiso 1 1 calc R U . . .
H33A H 0.7395 0.3632 0.5092 0.025 Uiso 1 1 calc R U . . .
C34 C 0.7668(4) 0.5290(12) 0.5864(8) 0.024(2) Uani 1 1 d . . . . .
H34 H 0.7551 0.6302 0.6107 0.029 Uiso 1 1 calc R U . . .
H34A H 0.7916 0.5581 0.5480 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7883(4) 0.4175(14) 0.6493(7) 0.024(2) Uani 1 1 d . . . . .
H35 H 0.7639 0.3950 0.6894 0.028 Uiso 1 1 calc R U . . .
H35A H 0.7974 0.3130 0.6253 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8313(5) 0.4914(16) 0.6877(8) 0.039(3) Uani 1 1 d . . . . .
H36 H 0.8563 0.5085 0.6487 0.058 Uiso 1 1 calc R U . . .
H36A H 0.8431 0.4183 0.7282 0.058 Uiso 1 1 calc R U . . .
H36B H 0.8226 0.5956 0.7110 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6683(5) 0.6751(13) 0.5549(6) 0.023(3) Uani 1 1 d . . . . .
H37 H 0.6923 0.7488 0.5775 0.028 Uiso 1 1 calc R U . . .
H37A H 0.6460 0.7419 0.5239 0.028 Uiso 1 1 calc R U . . .
C38 C 0.6408(5) 0.5959(14) 0.6206(6) 0.027(3) Uani 1 1 d . . . . .
H38 H 0.6630 0.5357 0.6547 0.032 Uiso 1 1 calc R U . . .
H38A H 0.6175 0.5180 0.5990 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6146(5) 0.7267(15) 0.6682(7) 0.032(3) Uani 1 1 d . . . . .
H39 H 0.6382 0.7972 0.6943 0.039 Uiso 1 1 calc R U . . .
H39A H 0.5953 0.7949 0.6328 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5828(5) 0.6515(16) 0.7280(8) 0.039(3) Uani 1 1 d . . . . .
H40 H 0.5648 0.5627 0.7043 0.058 Uiso 1 1 calc R U . . .
H40A H 0.5607 0.7334 0.7479 0.058 Uiso 1 1 calc R U . . .
H40B H 0.6022 0.6093 0.7708 0.058 Uiso 1 1 calc R U . . .
N4 N 0.6932(3) 0.5572(10) 0.5007(5) 0.0196(19) Uani 1 1 d . . . . .
Cl1 Cl 0.76462(11) 0.1037(4) 0.89365(18) 0.0318(7) Uani 1 1 d . . . . .
C41 C 0.5151(6) 0.215(2) 1.0776(11) 0.074(7) Uani 1 1 d . . . . .
H41 H 0.5329 0.1642 1.0345 0.089 Uiso 1 1 calc R U . . .
H41A H 0.4920 0.1349 1.0978 0.089 Uiso 1 1 calc R U . . .
Cl2 Cl 0.48434(17) 0.3839(7) 1.0426(3) 0.0719(13) Uani 1 1 d . . . . .
Cl3 Cl 0.5551(2) 0.2700(7) 1.1526(3) 0.0931(17) 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 1.348(14) . ?
C1 C2 1.378(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.39(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(16) . ?
C3 H3 0.9500 . ?
C4 N1 1.378(14) . ?
C4 C5 1.424(15) . ?
C5 O1 1.287(13) . ?
C5 C6 1.385(15) . ?
C6 C7 1.407(15) . ?
C6 H6 0.9500 . ?
C7 O2 1.304(14) . ?
C7 C8 1.409(15) . ?
C8 C9 1.388(15) . ?
C8 N2 1.403(13) . ?
N2 C10 1.352(14) . ?
N2 H9 0.8800 . ?
C10 C11 1.372(17) . ?
C10 H10 0.9500 . ?
C11 C9 1.396(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(17) . ?
C12 C24 1.395(19) . ?
C12 Pt1 2.000(10) . ?
C13 C14 1.386(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(19) . ?
C15 H15 0.9500 . ?
C16 C24 1.400(17) . ?
C16 C17 1.421(18) . ?
C17 C18 1.374(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.440(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(18) . ?
C19 C23 1.393(16) . ?
C20 C21 1.389(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(16) . ?
C21 H21 0.9500 . ?
C22 N3 1.338(15) . ?
C22 H22 0.9500 . ?
C23 N3 1.373(14) . ?
C23 C24 1.409(17) . ?
N1 H1A 0.8800 . ?
C9 H2A 0.9500 . ?
N3 Pt1 2.002(9) . ?
O1 Pt1 2.007(7) . ?
O2 Pt1 2.090(6) . ?
C25 N4 1.513(13) . ?
C25 C26 1.514(15) . ?
C25 H25 0.9900 . ?
C25 H25A 0.9900 . ?
C26 C27 1.512(16) . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 C28 1.515(17) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.500(16) . ?
C29 N4 1.536(14) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.555(16) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 C32 1.524(17) . ?
C31 H31 0.9900 . ?
C31 H31A 0.9900 . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.511(14) . ?
C33 N4 1.526(13) . ?
C33 H33 0.9900 . ?
C33 H33A 0.9900 . ?
C34 C35 1.544(15) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.506(16) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.517(15) . ?
C37 N4 1.519(14) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 C39 1.543(16) . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
C39 C40 1.495(18) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 H40 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 Cl2 1.75(2) . ?
C41 Cl3 1.769(18) . ?
C41 H41 0.9900 . ?
C41 H41A 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 108.8(11) . . ?
N1 C1 H1 125.6 . . ?
C2 C1 H1 125.6 . . ?
C1 C2 C3 106.6(12) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C4 C3 C2 108.6(11) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N1 C4 C3 106.2(10) . . ?
N1 C4 C5 124.0(10) . . ?
C3 C4 C5 129.8(11) . . ?
O1 C5 C6 124.4(10) . . ?
O1 C5 C4 114.3(10) . . ?
C6 C5 C4 121.4(10) . . ?
C5 C6 C7 130.2(10) . . ?
C5 C6 H6 114.9 . . ?
C7 C6 H6 114.9 . . ?
O2 C7 C6 124.4(10) . . ?
O2 C7 C8 114.9(10) . . ?
C6 C7 C8 120.6(10) . . ?
C9 C8 N2 105.7(8) . . ?
C9 C8 C7 131.9(10) . . ?
N2 C8 C7 122.2(10) . . ?
C10 N2 C8 109.7(8) . . ?
C10 N2 H9 125.1 . . ?
C8 N2 H9 125.1 . . ?
N2 C10 C11 108.3(9) . . ?
N2 C10 H10 125.9 . . ?
C11 C10 H10 125.9 . . ?
C10 C11 C9 107.8(9) . . ?
C10 C11 H11 126.1 . . ?
C9 C11 H11 126.1 . . ?
C13 C12 C24 118.1(10) . . ?
C13 C12 Pt1 130.1(10) . . ?
C24 C12 Pt1 111.7(9) . . ?
C12 C13 C14 120.7(12) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 121.8(12) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 118.4(10) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C24 C16 C15 118.6(12) . . ?
C24 C16 C17 117.5(13) . . ?
C15 C16 C17 123.8(12) . . ?
C18 C17 C16 122.1(13) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 120.7(11) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C23 119.2(11) . . ?
C20 C19 C18 124.0(11) . . ?
C23 C19 C18 116.8(11) . . ?
C19 C20 C21 117.4(11) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C20 C21 C22 121.9(12) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
N3 C22 C21 119.8(10) . . ?
N3 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N3 C23 C19 122.4(10) . . ?
N3 C23 C24 115.1(10) . . ?
C19 C23 C24 122.4(11) . . ?
C12 C24 C16 122.4(12) . . ?
C12 C24 C23 117.2(11) . . ?
C16 C24 C23 120.3(12) . . ?
C1 N1 C4 109.7(10) . . ?
C1 N1 H1A 125.1 . . ?
C4 N1 H1A 125.1 . . ?
C8 C9 C11 108.4(10) . . ?
C8 C9 H2A 125.8 . . ?
C11 C9 H2A 125.8 . . ?
C22 N3 C23 119.2(10) . . ?
C22 N3 Pt1 127.2(7) . . ?
C23 N3 Pt1 113.6(7) . . ?
C5 O1 Pt1 125.8(7) . . ?
C7 O2 Pt1 122.4(8) . . ?
C12 Pt1 N3 82.2(5) . . ?
C12 Pt1 O1 93.1(5) . . ?
N3 Pt1 O1 175.0(3) . . ?
C12 Pt1 O2 174.3(5) . . ?
N3 Pt1 O2 92.2(4) . . ?
O1 Pt1 O2 92.5(3) . . ?
N4 C25 C26 115.9(9) . . ?
N4 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
N4 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
H25 C25 H25A 107.4 . . ?
C27 C26 C25 111.9(9) . . ?
C27 C26 H26 109.2 . . ?
C25 C26 H26 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
H26 C26 H26A 107.9 . . ?
C26 C27 C28 112.1(11) . . ?
C26 C27 H27 109.2 . . ?
C28 C27 H27 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
H27 C27 H27A 107.9 . . ?
C27 C28 H28 109.5 . . ?
C27 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C29 N4 114.5(9) . . ?
C30 C29 H29 108.6 . . ?
N4 C29 H29 108.6 . . ?
C30 C29 H29A 108.6 . . ?
N4 C29 H29A 108.6 . . ?
H29 C29 H29A 107.6 . . ?
C29 C30 C31 111.1(9) . . ?
C29 C30 H30 109.4 . . ?
C31 C30 H30 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
H30 C30 H30A 108.0 . . ?
C32 C31 C30 113.1(10) . . ?
C32 C31 H31 109.0 . . ?
C30 C31 H31 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
H31 C31 H31A 107.8 . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C34 C33 N4 114.2(8) . . ?
C34 C33 H33 108.7 . . ?
N4 C33 H33 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N4 C33 H33A 108.7 . . ?
H33 C33 H33A 107.6 . . ?
C33 C34 C35 110.1(8) . . ?
C33 C34 H34 109.6 . . ?
C35 C34 H34 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
H34 C34 H34A 108.2 . . ?
C36 C35 C34 112.3(9) . . ?
C36 C35 H35 109.2 . . ?
C34 C35 H35 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
H35 C35 H35A 107.9 . . ?
C35 C36 H36 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C38 C37 N4 114.6(8) . . ?
C38 C37 H37 108.6 . . ?
N4 C37 H37 108.6 . . ?
C38 C37 H37A 108.6 . . ?
N4 C37 H37A 108.6 . . ?
H37 C37 H37A 107.6 . . ?
C37 C38 C39 109.7(9) . . ?
C37 C38 H38 109.7 . . ?
C39 C38 H38 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
H38 C38 H38A 108.2 . . ?
C40 C39 C38 111.1(10) . . ?
C40 C39 H39 109.4 . . ?
C38 C39 H39 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
H39 C39 H39A 108.0 . . ?
C39 C40 H40 109.5 . . ?
C39 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C25 N4 C37 110.4(8) . . ?
C25 N4 C33 107.1(8) . . ?
C37 N4 C33 111.2(8) . . ?
C25 N4 C29 110.3(8) . . ?
C37 N4 C29 107.8(8) . . ?
C33 N4 C29 110.1(8) . . ?
Cl2 C41 Cl3 111.3(9) . . ?
Cl2 C41 H41 109.4 . . ?
Cl3 C41 H41 109.4 . . ?
Cl2 C41 H41A 109.4 . . ?
Cl3 C41 H41A 109.4 . . ?
H41 C41 H41A 108.0 . . ?

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 0.2(15) . . . . ?
C1 C2 C3 C4 -0.8(15) . . . . ?
C2 C3 C4 N1 1.0(14) . . . . ?
C2 C3 C4 C5 -178.5(11) . . . . ?
N1 C4 C5 O1 172.0(9) . . . . ?
C3 C4 C5 O1 -8.6(17) . . . . ?
N1 C4 C5 C6 -8.1(16) . . . . ?
C3 C4 C5 C6 171.4(11) . . . . ?
O1 C5 C6 C7 2.4(18) . . . . ?
C4 C5 C6 C7 -177.6(10) . . . . ?
C5 C6 C7 O2 2.0(18) . . . . ?
C5 C6 C7 C8 177.6(11) . . . . ?
O2 C7 C8 C9 -174.1(11) . . . . ?
C6 C7 C8 C9 9.8(18) . . . . ?
O2 C7 C8 N2 11.1(15) . . . . ?
C6 C7 C8 N2 -164.9(10) . . . . ?
C9 C8 N2 C10 0.3(13) . . . . ?
C7 C8 N2 C10 176.2(10) . . . . ?
C8 N2 C10 C11 1.2(14) . . . . ?
N2 C10 C11 C9 -2.2(15) . . . . ?
C24 C12 C13 C14 -1.1(16) . . . . ?
Pt1 C12 C13 C14 -178.9(8) . . . . ?
C12 C13 C14 C15 1.6(18) . . . . ?
C13 C14 C15 C16 -1.2(18) . . . . ?
C14 C15 C16 C24 0.2(17) . . . . ?
C14 C15 C16 C17 176.9(11) . . . . ?
C24 C16 C17 C18 -3.0(19) . . . . ?
C15 C16 C17 C18 -179.7(12) . . . . ?
C16 C17 C18 C19 1.1(19) . . . . ?
C17 C18 C19 C20 -177.3(12) . . . . ?
C17 C18 C19 C23 1.8(16) . . . . ?
C23 C19 C20 C21 0.3(16) . . . . ?
C18 C19 C20 C21 179.4(11) . . . . ?
C19 C20 C21 C22 0.7(17) . . . . ?
C20 C21 C22 N3 -1.3(17) . . . . ?
C20 C19 C23 N3 -0.9(16) . . . . ?
C18 C19 C23 N3 179.9(10) . . . . ?
C20 C19 C23 C24 176.3(10) . . . . ?
C18 C19 C23 C24 -2.8(15) . . . . ?
C13 C12 C24 C16 0.1(16) . . . . ?
Pt1 C12 C24 C16 178.4(8) . . . . ?
C13 C12 C24 C23 -178.5(10) . . . . ?
Pt1 C12 C24 C23 -0.3(12) . . . . ?
C15 C16 C24 C12 0.3(16) . . . . ?
C17 C16 C24 C12 -176.6(11) . . . . ?
C15 C16 C24 C23 178.9(10) . . . . ?
C17 C16 C24 C23 2.0(16) . . . . ?
N3 C23 C24 C12 -3.0(14) . . . . ?
C19 C23 C24 C12 179.6(10) . . . . ?
N3 C23 C24 C16 178.4(10) . . . . ?
C19 C23 C24 C16 1.0(16) . . . . ?
C2 C1 N1 C4 0.5(14) . . . . ?
C3 C4 N1 C1 -0.9(13) . . . . ?
C5 C4 N1 C1 178.7(10) . . . . ?
N2 C8 C9 C11 -1.6(13) . . . . ?
C7 C8 C9 C11 -177.0(11) . . . . ?
C10 C11 C9 C8 2.4(14) . . . . ?
C21 C22 N3 C23 0.7(16) . . . . ?
C21 C22 N3 Pt1 178.7(8) . . . . ?
C19 C23 N3 C22 0.4(16) . . . . ?
C24 C23 N3 C22 -177.0(10) . . . . ?
C19 C23 N3 Pt1 -177.9(8) . . . . ?
C24 C23 N3 Pt1 4.7(12) . . . . ?
C6 C5 O1 Pt1 -0.7(14) . . . . ?
C4 C5 O1 Pt1 179.3(7) . . . . ?
C6 C7 O2 Pt1 -6.7(13) . . . . ?
C8 C7 O2 Pt1 177.4(6) . . . . ?
N4 C25 C26 C27 -170.1(10) . . . . ?
C25 C26 C27 C28 -179.4(11) . . . . ?
N4 C29 C30 C31 -178.0(9) . . . . ?
C29 C30 C31 C32 68.8(14) . . . . ?
N4 C33 C34 C35 162.5(9) . . . . ?
C33 C34 C35 C36 175.7(10) . . . . ?
N4 C37 C38 C39 -176.5(10) . . . . ?
C37 C38 C39 C40 173.6(11) . . . . ?
C26 C25 N4 C37 60.1(12) . . . . ?
C26 C25 N4 C33 -178.7(9) . . . . ?
C26 C25 N4 C29 -58.9(12) . . . . ?
C38 C37 N4 C25 63.5(12) . . . . ?
C38 C37 N4 C33 -55.3(12) . . . . ?
C38 C37 N4 C29 -176.0(9) . . . . ?
C34 C33 N4 C25 175.8(9) . . . . ?
C34 C33 N4 C37 -63.5(12) . . . . ?
C34 C33 N4 C29 55.9(12) . . . . ?
C30 C29 N4 C25 -57.0(12) . . . . ?
C30 C29 N4 C37 -177.6(10) . . . . ?
C30 C29 N4 C33 61.0(12) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_mo_211203_ymu_16_1_0m_d
_database_code_depnum_ccdc_archive 'CCDC 2158667'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         'C22 H17 N3 O2 Pt, C20 H44 N, Cl'
_chemical_formula_sum            'C42 H61 Cl N4 O2 Pt'
_chemical_formula_weight         884.48

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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   21.437(3)
_cell_length_b                   8.3346(12)
_cell_length_c                   22.655(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4047.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      35.27
_exptl_crystal_description       prism

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.572
_shelx_estimated_absorpt_T_min   0.268
_shelx_estimated_absorpt_T_max   0.717
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.717
_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            36622
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.616
_diffrn_reflns_theta_max         35.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14700
_reflns_number_gt                12627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.885
_reflns_Friedel_fraction_full    0.998

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.118(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14700
_refine_ls_number_parameters     456
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 -0.0340(3) 0.1748(10) 0.3322(3) 0.0328(14) Uani 1 1 d . . . . .
H1 H -0.0776 0.1578 0.3365 0.039 Uiso 1 1 calc R U . . .
C2 C -0.0053(4) 0.2474(10) 0.2850(4) 0.0371(16) Uani 1 1 d . . . . .
H2 H -0.0253 0.2876 0.2507 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0591(4) 0.2514(9) 0.2968(3) 0.0318(14) Uani 1 1 d . . . . .
H3 H 0.0906 0.2961 0.2723 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0678(3) 0.1777(8) 0.3511(3) 0.0239(11) Uani 1 1 d . . . . .
C5 C 0.1237(3) 0.1594(7) 0.3871(3) 0.0223(11) Uani 1 1 d . . . . .
C6 C 0.1818(3) 0.2024(8) 0.3635(3) 0.0249(12) Uani 1 1 d . . . . .
H6 H 0.1819 0.2409 0.3241 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2388(3) 0.1946(7) 0.3914(3) 0.0216(10) Uani 1 1 d . . . . .
C8 C 0.2954(3) 0.2317(8) 0.3574(3) 0.0240(11) Uani 1 1 d . . . . .
C9 C 0.3021(4) 0.3074(10) 0.3027(3) 0.0321(14) Uani 1 1 d . . . . .
H9 H 0.2697 0.3465 0.2780 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3678(4) 0.3140(10) 0.2916(3) 0.0346(15) Uani 1 1 d . . . . .
H10 H 0.3874 0.3593 0.2578 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3973(3) 0.2433(9) 0.3384(3) 0.0317(14) Uani 1 1 d . . . . .
H11 H 0.4410 0.2292 0.3425 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0609(3) 0.0211(8) 0.5562(3) 0.0272(12) Uani 1 1 d . . . . .
H12 H 0.0457 0.0215 0.5168 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0199(3) -0.0038(9) 0.6021(3) 0.0310(14) Uani 1 1 d . . . . .
H13 H -0.0231 -0.0203 0.5942 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0410(3) -0.0050(9) 0.6597(3) 0.0301(13) Uani 1 1 d . . . . .
H14 H 0.0130 -0.0235 0.6914 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1034(4) 0.0212(9) 0.6704(3) 0.0302(14) Uani 1 1 d . . . . .
H15 H 0.1186 0.0224 0.7098 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1447(3) 0.0463(7) 0.6232(3) 0.0233(11) Uani 1 1 d . . . . .
C17 C 0.2112(3) 0.0749(7) 0.6265(3) 0.0219(11) Uani 1 1 d . . . . .
C18 C 0.2449(4) 0.0835(8) 0.6795(3) 0.0278(13) Uani 1 1 d . . . . .
H18 H 0.2247 0.0662 0.7163 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3085(4) 0.1179(10) 0.6775(4) 0.0306(15) Uani 1 1 d . . . . .
H19 H 0.3314 0.1298 0.7131 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3383(3) 0.1347(9) 0.6237(3) 0.0273(12) Uani 1 1 d . . . . .
H20 H 0.3819 0.1543 0.6225 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3050(3) 0.1231(8) 0.5715(3) 0.0241(11) Uani 1 1 d . . . . .
H21 H 0.3264 0.1340 0.5350 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2406(3) 0.0957(6) 0.5713(3) 0.0183(11) Uani 1 1 d . . . . .
N1 N 0.0105(3) 0.1319(7) 0.3713(3) 0.0260(10) Uani 1 1 d . . . . .
H1A H 0.0036 0.0818 0.4048 0.031 Uiso 1 1 calc R U . . .
N2 N 0.3535(3) 0.1967(7) 0.3781(3) 0.0275(11) Uani 1 1 d . . . . .
H2A H 0.3614 0.1506 0.4122 0.033 Uiso 1 1 calc R U . . .
N3 N 0.1223(3) 0.0449(7) 0.5662(3) 0.0217(10) Uani 1 1 d . . . . .
O1 O 0.2503(2) 0.1534(6) 0.4453(2) 0.0243(9) Uani 1 1 d . . . . .
O2 O 0.1147(3) 0.1037(5) 0.4388(3) 0.0250(10) Uani 1 1 d . . . . .
Pt1 Pt 0.18342(2) 0.09442(2) 0.50358(2) 0.01825(7) Uani 1 1 d . . . . .
Cl1 Cl 0.42846(6) 0.00607(16) 0.47445(9) 0.0277(3) Uani 1 1 d . . . . .
C23 C 0.2613(3) 0.5153(7) 0.5411(3) 0.0261(12) Uani 1 1 d . . . . .
H23 H 0.2440 0.4574 0.5067 0.031 Uiso 1 1 calc R U . . .
H23A H 0.2755 0.4337 0.5699 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2091(3) 0.6122(7) 0.5693(4) 0.0274(13) Uani 1 1 d . . . . .
H24 H 0.1936 0.6935 0.5410 0.033 Uiso 1 1 calc R U . . .
H24A H 0.2250 0.6686 0.6047 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1560(3) 0.4988(7) 0.5867(3) 0.0279(12) Uani 1 1 d . . . . .
H25 H 0.1414 0.4407 0.5512 0.033 Uiso 1 1 calc R U . . .
H25A H 0.1721 0.4182 0.6150 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1014(4) 0.5854(8) 0.6143(4) 0.0334(16) Uani 1 1 d . . . . .
H26 H 0.0867 0.6698 0.5869 0.040 Uiso 1 1 calc R U . . .
H26A H 0.1154 0.6385 0.6511 0.040 Uiso 1 1 calc R U . . .
C27 C 0.0477(4) 0.4742(12) 0.6285(4) 0.0406(17) Uani 1 1 d . . . . .
H27 H 0.0298 0.4331 0.5917 0.061 Uiso 1 1 calc R U . . .
H27A H 0.0158 0.5332 0.6505 0.061 Uiso 1 1 calc R U . . .
H27B H 0.0629 0.3844 0.6525 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3653(2) 0.4893(6) 0.4994(4) 0.0256(11) Uani 1 1 d . . . . .
H28 H 0.3458 0.4238 0.4680 0.031 Uiso 1 1 calc R U . . .
H28A H 0.3753 0.4163 0.5326 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4265(3) 0.5586(9) 0.4755(4) 0.0332(15) Uani 1 1 d . . . . .
H29 H 0.4193 0.6047 0.4358 0.040 Uiso 1 1 calc R U . . .
H29A H 0.4412 0.6457 0.5018 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4759(3) 0.4287(8) 0.4718(3) 0.0250(11) Uani 1 1 d . . . . .
H30 H 0.4589 0.3360 0.4497 0.030 Uiso 1 1 calc R U . . .
H30A H 0.4863 0.3917 0.5121 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5350(3) 0.4878(9) 0.4414(4) 0.0331(14) Uani 1 1 d . . . . .
H31 H 0.5246 0.5241 0.4010 0.040 Uiso 1 1 calc R U . . .
H31A H 0.5518 0.5810 0.4634 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5846(4) 0.3585(14) 0.4380(4) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.5977 0.3289 0.4780 0.068 Uiso 1 1 calc R U . . .
H32A H 0.6206 0.3990 0.4159 0.068 Uiso 1 1 calc R U . . .
H32B H 0.5675 0.2640 0.4180 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3005(3) 0.7301(7) 0.4731(3) 0.0248(11) Uani 1 1 d . . . . .
H33 H 0.3371 0.7995 0.4653 0.030 Uiso 1 1 calc R U . . .
H33A H 0.2667 0.7995 0.4883 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2790(3) 0.6556(8) 0.4144(3) 0.0294(13) Uani 1 1 d . . . . .
H34 H 0.3145 0.6027 0.3943 0.035 Uiso 1 1 calc R U . . .
H34A H 0.2462 0.5743 0.4216 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2534(4) 0.7923(8) 0.3762(3) 0.0332(14) Uani 1 1 d . . . . .
H35 H 0.2149 0.8341 0.3947 0.040 Uiso 1 1 calc R U . . .
H35A H 0.2843 0.8805 0.3755 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2388(4) 0.7438(11) 0.3131(4) 0.0419(18) Uani 1 1 d . . . . .
H36 H 0.2108 0.8251 0.2954 0.050 Uiso 1 1 calc R U . . .
H36A H 0.2163 0.6402 0.3135 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2967(6) 0.7273(14) 0.2744(5) 0.054(2) Uani 1 1 d . . . . .
H37 H 0.3192 0.8297 0.2735 0.081 Uiso 1 1 calc R U . . .
H37A H 0.2842 0.6978 0.2343 0.081 Uiso 1 1 calc R U . . .
H37B H 0.3239 0.6438 0.2907 0.081 Uiso 1 1 calc R U . . .
C38 C 0.3437(3) 0.7094(7) 0.5718(3) 0.0235(11) Uani 1 1 d . . . . .
H38 H 0.3807 0.7693 0.5577 0.028 Uiso 1 1 calc R U . . .
H38A H 0.3118 0.7893 0.5835 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3622(4) 0.6133(8) 0.6261(4) 0.0296(14) Uani 1 1 d . . . . .
H39 H 0.3926 0.5293 0.6148 0.036 Uiso 1 1 calc R U . . .
H39A H 0.3249 0.5598 0.6428 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3911(4) 0.7230(8) 0.6725(3) 0.0323(14) Uani 1 1 d . . . . .
H40 H 0.4288 0.7742 0.6558 0.039 Uiso 1 1 calc R U . . .
H40A H 0.3610 0.8090 0.6825 0.039 Uiso 1 1 calc R U . . .
C41 C 0.4086(4) 0.6334(11) 0.7281(4) 0.0388(17) Uani 1 1 d . . . . .
H41 H 0.4357 0.5416 0.7175 0.047 Uiso 1 1 calc R U . . .
H41A H 0.3702 0.5897 0.7464 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4425(6) 0.7384(18) 0.7733(5) 0.066(3) Uani 1 1 d . . . . .
H42 H 0.4837 0.7676 0.7579 0.099 Uiso 1 1 calc R U . . .
H42A H 0.4473 0.6789 0.8103 0.099 Uiso 1 1 calc R U . . .
H42B H 0.4181 0.8359 0.7805 0.099 Uiso 1 1 calc R U . . .
N4 N 0.3179(2) 0.6104(6) 0.5207(3) 0.0226(13) 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 1.350(9) . ?
C1 C2 1.374(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9500 . ?
C4 N1 1.365(9) . ?
C4 C5 1.458(9) . ?
C5 O2 1.275(8) . ?
C5 C6 1.403(9) . ?
C6 C7 1.376(9) . ?
C6 H6 0.9500 . ?
C7 O1 1.291(8) . ?
C7 C8 1.470(9) . ?
C8 N2 1.362(9) . ?
C8 C9 1.398(10) . ?
C9 C10 1.432(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(11) . ?
C10 H10 0.9500 . ?
C11 N2 1.356(9) . ?
C11 H11 0.9500 . ?
C12 N3 1.350(8) . ?
C12 C13 1.378(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(9) . ?
C15 H15 0.9500 . ?
C16 N3 1.379(9) . ?
C16 C17 1.447(10) . ?
C17 C18 1.404(10) . ?
C17 C22 1.411(9) . ?
C18 C19 1.393(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(10) . ?
C21 H21 0.9500 . ?
C22 Pt1 1.963(7) . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
N3 Pt1 1.975(6) . ?
O1 Pt1 2.010(5) . ?
O2 Pt1 2.080(6) . ?
C23 C24 1.520(9) . ?
C23 N4 1.521(8) . ?
C23 H23 0.9900 . ?
C23 H23A 0.9900 . ?
C24 C25 1.533(9) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C26 1.510(10) . ?
C25 H25 0.9900 . ?
C25 H25A 0.9900 . ?
C26 C27 1.511(11) . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 N4 1.511(8) . ?
C28 C29 1.533(9) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.517(10) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.525(9) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 C32 1.515(11) . ?
C31 H31 0.9900 . ?
C31 H31A 0.9900 . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 N4 1.516(9) . ?
C33 C34 1.540(10) . ?
C33 H33 0.9900 . ?
C33 H33A 0.9900 . ?
C34 C35 1.532(10) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.518(11) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 C37 1.524(16) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.522(10) . ?
C38 N4 1.524(9) . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
C39 C40 1.524(11) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 C41 1.512(10) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
C41 C42 1.530(15) . ?
C41 H41 0.9900 . ?
C41 H41A 0.9900 . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.0(7) . . ?
N1 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
C1 C2 C3 107.7(7) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C4 C3 C2 106.8(7) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N1 C4 C3 107.5(6) . . ?
N1 C4 C5 121.5(6) . . ?
C3 C4 C5 130.8(6) . . ?
O2 C5 C6 125.2(6) . . ?
O2 C5 C4 115.4(6) . . ?
C6 C5 C4 119.3(6) . . ?
C7 C6 C5 127.0(6) . . ?
C7 C6 H6 116.5 . . ?
C5 C6 H6 116.5 . . ?
O1 C7 C6 128.0(6) . . ?
O1 C7 C8 113.2(6) . . ?
C6 C7 C8 118.8(6) . . ?
N2 C8 C9 107.9(6) . . ?
N2 C8 C7 122.0(6) . . ?
C9 C8 C7 130.1(7) . . ?
C8 C9 C10 106.0(7) . . ?
C8 C9 H9 127.0 . . ?
C10 C9 H9 127.0 . . ?
C11 C10 C9 107.5(6) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
N2 C11 C10 108.5(7) . . ?
N2 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
N3 C12 C13 121.1(7) . . ?
N3 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.1(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N3 C16 C15 119.5(6) . . ?
N3 C16 C17 113.1(5) . . ?
C15 C16 C17 127.4(6) . . ?
C18 C17 C22 121.5(6) . . ?
C18 C17 C16 124.0(6) . . ?
C22 C17 C16 114.5(6) . . ?
C19 C18 C17 119.0(7) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121.5(7) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 117.2(6) . . ?
C21 C22 Pt1 128.3(5) . . ?
C17 C22 Pt1 114.4(5) . . ?
C1 N1 C4 110.0(6) . . ?
C1 N1 H1A 125.0 . . ?
C4 N1 H1A 125.0 . . ?
C11 N2 C8 110.1(6) . . ?
C11 N2 H2A 124.9 . . ?
C8 N2 H2A 124.9 . . ?
C12 N3 C16 119.9(6) . . ?
C12 N3 Pt1 123.8(5) . . ?
C16 N3 Pt1 116.1(4) . . ?
C7 O1 Pt1 123.3(4) . . ?
C5 O2 Pt1 123.7(5) . . ?
C22 Pt1 N3 81.6(3) . . ?
C22 Pt1 O1 93.8(3) . . ?
N3 Pt1 O1 175.1(2) . . ?
C22 Pt1 O2 173.1(2) . . ?
N3 Pt1 O2 92.5(2) . . ?
O1 Pt1 O2 91.8(2) . . ?
C24 C23 N4 116.0(5) . . ?
C24 C23 H23 108.3 . . ?
N4 C23 H23 108.3 . . ?
C24 C23 H23A 108.3 . . ?
N4 C23 H23A 108.3 . . ?
H23 C23 H23A 107.4 . . ?
C23 C24 C25 109.2(5) . . ?
C23 C24 H24 109.8 . . ?
C25 C24 H24 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
H24 C24 H24A 108.3 . . ?
C26 C25 C24 112.8(5) . . ?
C26 C25 H25 109.0 . . ?
C24 C25 H25 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
H25 C25 H25A 107.8 . . ?
C25 C26 C27 112.6(6) . . ?
C25 C26 H26 109.1 . . ?
C27 C26 H26 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
H26 C26 H26A 107.8 . . ?
C26 C27 H27 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C28 C29 115.9(5) . . ?
N4 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
N4 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
H28 C28 H28A 107.4 . . ?
C30 C29 C28 110.3(6) . . ?
C30 C29 H29 109.6 . . ?
C28 C29 H29 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
H29 C29 H29A 108.1 . . ?
C29 C30 C31 112.0(6) . . ?
C29 C30 H30 109.2 . . ?
C31 C30 H30 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
H30 C30 H30A 107.9 . . ?
C32 C31 C30 112.1(7) . . ?
C32 C31 H31 109.2 . . ?
C30 C31 H31 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
H31 C31 H31A 107.9 . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C33 C34 115.0(5) . . ?
N4 C33 H33 108.5 . . ?
C34 C33 H33 108.5 . . ?
N4 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
H33 C33 H33A 107.5 . . ?
C35 C34 C33 107.2(5) . . ?
C35 C34 H34 110.3 . . ?
C33 C34 H34 110.3 . . ?
C35 C34 H34A 110.3 . . ?
C33 C34 H34A 110.3 . . ?
H34 C34 H34A 108.5 . . ?
C36 C35 C34 114.1(6) . . ?
C36 C35 H35 108.7 . . ?
C34 C35 H35 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
H35 C35 H35A 107.6 . . ?
C35 C36 C37 113.4(8) . . ?
C35 C36 H36 108.9 . . ?
C37 C36 H36 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
H36 C36 H36A 107.7 . . ?
C36 C37 H37 109.5 . . ?
C36 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C39 C38 N4 115.1(5) . . ?
C39 C38 H38 108.5 . . ?
N4 C38 H38 108.5 . . ?
C39 C38 H38A 108.5 . . ?
N4 C38 H38A 108.5 . . ?
H38 C38 H38A 107.5 . . ?
C38 C39 C40 110.4(5) . . ?
C38 C39 H39 109.6 . . ?
C40 C39 H39 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
H39 C39 H39A 108.1 . . ?
C41 C40 C39 112.3(6) . . ?
C41 C40 H40 109.2 . . ?
C39 C40 H40 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
H40 C40 H40A 107.9 . . ?
C40 C41 C42 113.1(8) . . ?
C40 C41 H41 109.0 . . ?
C42 C41 H41 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
H41 C41 H41A 107.8 . . ?
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 . . ?
C28 N4 C33 112.2(6) . . ?
C28 N4 C23 106.5(4) . . ?
C33 N4 C23 111.3(5) . . ?
C28 N4 C38 111.1(5) . . ?
C33 N4 C38 105.8(5) . . ?
C23 N4 C38 109.9(6) . . ?

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 -1.3(9) . . . . ?
C1 C2 C3 C4 1.0(9) . . . . ?
C2 C3 C4 N1 -0.3(8) . . . . ?
C2 C3 C4 C5 -174.4(7) . . . . ?
N1 C4 C5 O2 -2.4(9) . . . . ?
C3 C4 C5 O2 171.0(7) . . . . ?
N1 C4 C5 C6 177.5(6) . . . . ?
C3 C4 C5 C6 -9.1(11) . . . . ?
O2 C5 C6 C7 -0.9(11) . . . . ?
C4 C5 C6 C7 179.2(6) . . . . ?
C5 C6 C7 O1 -3.3(11) . . . . ?
C5 C6 C7 C8 174.6(6) . . . . ?
O1 C7 C8 N2 11.3(8) . . . . ?
C6 C7 C8 N2 -166.9(6) . . . . ?
O1 C7 C8 C9 -166.8(7) . . . . ?
C6 C7 C8 C9 15.0(10) . . . . ?
N2 C8 C9 C10 0.6(8) . . . . ?
C7 C8 C9 C10 178.9(6) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 N2 -1.2(9) . . . . ?
N3 C12 C13 C14 0.0(11) . . . . ?
C12 C13 C14 C15 0.9(11) . . . . ?
C13 C14 C15 C16 -0.9(11) . . . . ?
C14 C15 C16 N3 0.2(10) . . . . ?
C14 C15 C16 C17 -179.8(6) . . . . ?
N3 C16 C17 C18 179.3(6) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
N3 C16 C17 C22 -0.1(7) . . . . ?
C15 C16 C17 C22 179.9(6) . . . . ?
C22 C17 C18 C19 1.8(9) . . . . ?
C16 C17 C18 C19 -177.5(6) . . . . ?
C17 C18 C19 C20 -3.4(11) . . . . ?
C18 C19 C20 C21 2.2(11) . . . . ?
C19 C20 C21 C22 0.6(11) . . . . ?
C20 C21 C22 C17 -2.1(9) . . . . ?
C20 C21 C22 Pt1 174.0(5) . . . . ?
C18 C17 C22 C21 0.9(8) . . . . ?
C16 C17 C22 C21 -179.7(5) . . . . ?
C18 C17 C22 Pt1 -175.7(5) . . . . ?
C16 C17 C22 Pt1 3.7(6) . . . . ?
C2 C1 N1 C4 1.1(9) . . . . ?
C3 C4 N1 C1 -0.5(8) . . . . ?
C5 C4 N1 C1 174.3(6) . . . . ?
C10 C11 N2 C8 1.7(8) . . . . ?
C9 C8 N2 C11 -1.4(8) . . . . ?
C7 C8 N2 C11 -179.9(6) . . . . ?
C13 C12 N3 C16 -0.7(10) . . . . ?
C13 C12 N3 Pt1 -176.1(5) . . . . ?
C15 C16 N3 C12 0.6(9) . . . . ?
C17 C16 N3 C12 -179.4(6) . . . . ?
C15 C16 N3 Pt1 176.4(5) . . . . ?
C17 C16 N3 Pt1 -3.6(7) . . . . ?
C6 C7 O1 Pt1 -1.9(9) . . . . ?
C8 C7 O1 Pt1 -179.8(4) . . . . ?
C6 C5 O2 Pt1 8.9(9) . . . . ?
C4 C5 O2 Pt1 -171.2(4) . . . . ?
N4 C23 C24 C25 179.6(6) . . . . ?
C23 C24 C25 C26 -179.1(7) . . . . ?
C24 C25 C26 C27 177.0(7) . . . . ?
N4 C28 C29 C30 164.3(7) . . . . ?
C28 C29 C30 C31 173.2(7) . . . . ?
C29 C30 C31 C32 179.6(7) . . . . ?
N4 C33 C34 C35 170.7(6) . . . . ?
C33 C34 C35 C36 171.5(7) . . . . ?
C34 C35 C36 C37 -76.4(10) . . . . ?
N4 C38 C39 C40 176.3(6) . . . . ?
C38 C39 C40 C41 178.3(6) . . . . ?
C39 C40 C41 C42 175.3(8) . . . . ?
C29 C28 N4 C33 57.0(9) . . . . ?
C29 C28 N4 C23 179.0(7) . . . . ?
C29 C28 N4 C38 -61.3(9) . . . . ?
C34 C33 N4 C28 53.0(7) . . . . ?
C34 C33 N4 C23 -66.3(7) . . . . ?
C34 C33 N4 C38 174.4(5) . . . . ?
C24 C23 N4 C28 175.2(7) . . . . ?
C24 C23 N4 C33 -62.2(8) . . . . ?
C24 C23 N4 C38 54.7(7) . . . . ?
C39 C38 N4 C28 -60.0(7) . . . . ?
C39 C38 N4 C33 177.9(5) . . . . ?
C39 C38 N4 C23 57.6(7) . . . . ?

_refine_diff_density_max         1.436
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.230

####################################################################### 
# 
# 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 2158670'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;

_vrf_PLAT971_shelxl              
;
PROBLEM: 
Check Calcd Resid. Dens. 0.82Ang From Pt3 3.94 eA-3 
Check Calcd Resid. Dens. 0.63Ang From Pt2 3.92 eA-3 
Check Calcd Resid. Dens. 0.67Ang From Pt4 3.87 eA-3 

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

_vrf_PLAT973_shelxl              
;
PROBLEM:
Check Calcd Resid. Dens. 0.67Ang From Pt4 3.87 eA-3 
Check Calcd Positive Resid. Density on Pt2 3.32 eA-3 
Check Calcd Positive Resid. Density on Pt4 3.05 eA-3
Check Calcd Positive Resid. Density on Pt3 2.75 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         
'C22 H15 F2 N3 O2 Pt, C16 H36 N, 0.836(C2 H4 Cl2), Cl'
_chemical_formula_sum            'C39.67 H54.34 Cl2.67 F2 N4 O2 Pt'
_chemical_formula_weight         947.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 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 0.1812 0.2072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0231 0.0137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.3179 10.3664 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   16.8798(14)
_cell_length_b                   16.7488(14)
_cell_length_c                   29.324(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.644(2)
_cell_angle_gamma                90
_cell_volume                     8196.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    102897
_cell_measurement_theta_min      0.801
_cell_measurement_theta_max      31.790

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             3822
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.074
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81082
_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            102897
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.801
_diffrn_reflns_theta_max         31.790
_diffrn_reflns_theta_full        29.110
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             34372
_reflns_number_gt                31085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.984
_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+27.2210P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.472(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         34372
_refine_ls_number_parameters     1888
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Pt1 Pt 0.19917(3) 0.29321(3) 0.35229(2) 0.02844(12) Uani 1 1 d . . . . .
Pt2 Pt 0.31865(3) 0.79283(3) 0.64768(2) 0.02687(12) Uani 1 1 d . . . . .
Pt3 Pt 0.42890(3) 0.29826(3) 0.85215(2) 0.02734(12) Uani 1 1 d . . . . .
Pt4 Pt 0.04846(3) 0.81989(3) 0.14715(2) 0.02876(12) Uani 1 1 d . . . . .
Cl1 Cl -0.09559(16) 0.96727(18) -0.01634(10) 0.0266(6) Uani 1 1 d . . . . .
Cl2 Cl 0.59142(17) 0.44865(18) 1.01159(10) 0.0276(6) Uani 1 1 d . . . . .
Cl3 Cl 0.15072(17) 0.64271(19) 0.48606(10) 0.0272(6) Uani 1 1 d . . . . .
Cl4 Cl 0.34222(16) 1.14507(19) 0.51378(10) 0.0263(6) Uani 1 1 d . . . . .
F1 F 0.0636(5) 0.3107(5) 0.1740(3) 0.052(3) Uani 1 1 d . . . . .
F2 F 0.1930(7) 0.0728(6) 0.2252(3) 0.058(3) Uani 1 1 d . . . . .
F3 F 0.4750(5) 0.8119(6) 0.8223(3) 0.055(3) Uani 1 1 d . . . . .
F4 F 0.3078(8) 0.5897(8) 0.7818(3) 0.076(4) Uani 1 1 d . . . . .
F5 F 0.2751(5) 0.2745(6) 0.6773(2) 0.048(2) Uani 1 1 d . . . . .
F6 F 0.4272(7) 0.5038(6) 0.7189(3) 0.065(3) Uani 1 1 d . . . . .
F7 F 0.1904(6) 0.8053(6) 0.3245(3) 0.066(3) Uani 1 1 d . . . . .
F8 F 0.0412(7) 1.0324(6) 0.2764(3) 0.063(3) Uani 1 1 d . . . . .
N1 N 0.1166(6) 0.6012(7) 0.3783(4) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.1317 0.6052 0.4083 0.036 Uiso 1 1 calc R U . . .
N2 N 0.2795(6) 0.3239(7) 0.5149(3) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.2928 0.2791 0.5023 0.032 Uiso 1 1 calc R U . . .
N3 N 0.2499(6) 0.1843(7) 0.3569(3) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.3892(6) 1.1015(7) 0.6184(4) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.3668 1.1061 0.5894 0.035 Uiso 1 1 calc R U . . .
N5 N 0.2171(6) 0.8212(7) 0.4872(3) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.2049 0.7769 0.5008 0.030 Uiso 1 1 calc R U . . .
N6 N 0.2599(7) 0.6900(7) 0.6462(3) 0.030(2) Uani 1 1 d . . . . .
N7 N 0.3629(6) -0.0111(6) 0.8813(4) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.3846 -0.0144 0.9105 0.033 Uiso 1 1 calc R U . . .
N8 N 0.5250(5) 0.2719(6) 1.0138(3) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.5361 0.3170 1.0007 0.030 Uiso 1 1 calc R U . . .
N9 N 0.4837(6) 0.4005(7) 0.8536(3) 0.027(2) Uani 1 1 d . . . . .
N10 N 0.1353(6) 0.5121(6) 0.1229(4) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.1159 0.5054 0.0936 0.029 Uiso 1 1 calc R U . . .
N11 N -0.0320(5) 0.7886(8) -0.0155(3) 0.0256(19) Uani 1 1 d . . . . .
H11 H -0.0440 0.8339 -0.0030 0.031 Uiso 1 1 calc R U . . .
N12 N -0.0061(7) 0.9258(6) 0.1426(4) 0.030(2) Uani 1 1 d . . . . .
N13 N 0.6511(6) 0.9836(7) 0.9416(4) 0.029(2) Uani 1 1 d . . . . .
N14 N 0.1011(5) 0.1124(7) 0.5621(3) 0.024(2) Uani 1 1 d . . . . .
N15 N 0.4013(6) 0.6244(8) 0.4521(4) 0.041(3) Uani 1 1 d . . . . .
N16 N 0.1534(7) -0.0067(8) 0.9461(4) 0.037(3) Uani 1 1 d . . . . .
O1 O 0.1494(5) 0.4008(6) 0.3414(3) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.2289(5) 0.3146(5) 0.4229(3) 0.0233(18) Uani 1 1 d . . . . .
O3 O 0.3758(5) 0.8979(5) 0.6551(3) 0.0288(19) Uani 1 1 d . . . . .
O4 O 0.2793(5) 0.8133(5) 0.5776(3) 0.026(2) Uani 1 1 d . . . . .
O5 O 0.3732(5) 0.1895(5) 0.8443(3) 0.0286(19) Uani 1 1 d . . . . .
O6 O 0.4671(5) 0.2773(5) 0.9220(3) 0.0259(19) Uani 1 1 d . . . . .
O7 O 0.1002(7) 0.7151(6) 0.1582(3) 0.040(2) Uani 1 1 d . . . . .
O8 O 0.0178(5) 0.7954(6) 0.0775(3) 0.0293(18) Uani 1 1 d . . . . .
C1 C 0.0854(7) 0.6619(9) 0.3496(5) 0.032(3) Uani 1 1 d . . . . .
H1A H 0.0758 0.7151 0.3585 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0705(9) 0.6312(10) 0.3051(5) 0.042(4) Uani 1 1 d . . . . .
H2A H 0.0483 0.6596 0.2782 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0938(9) 0.5515(9) 0.3072(5) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.0917 0.5161 0.2817 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1204(7) 0.5331(8) 0.3526(4) 0.028(3) Uani 1 1 d . . . . .
C5 C 0.1530(7) 0.4577(8) 0.3716(4) 0.027(3) Uani 1 1 d . . . . .
C6 C 0.1822(6) 0.4514(8) 0.4191(4) 0.021(2) Uani 1 1 d . . . . .
H6 H 0.1789 0.4978 0.4374 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2161(6) 0.3825(8) 0.4421(4) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.2401(7) 0.3859(8) 0.4918(4) 0.023(2) Uani 1 1 d . . . . .
C9 C 0.2323(7) 0.4470(8) 0.5224(4) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.2083 0.4977 0.5153 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2678(8) 0.4188(8) 0.5673(4) 0.029(3) Uani 1 1 d . . . . .
H10A H 0.2717 0.4469 0.5957 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2952(7) 0.3419(9) 0.5605(4) 0.031(3) Uani 1 1 d . . . . .
H11A H 0.3208 0.3076 0.5840 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2928(7) 0.1580(8) 0.3955(4) 0.028(3) Uani 1 1 d . . . . .
H12 H 0.2981 0.1911 0.4221 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3304(9) 0.0841(9) 0.3987(5) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.3607 0.0657 0.4267 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3209(11) 0.0376(11) 0.3577(6) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.3467 -0.0128 0.3574 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2744(9) 0.0656(8) 0.3183(5) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.2653 0.0329 0.2916 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2412(8) 0.1398(9) 0.3174(5) 0.033(3) Uani 1 1 d . . . . .
C17 C 0.1935(9) 0.1802(9) 0.2786(5) 0.036(3) Uani 1 1 d . . . . .
C18 C 0.1715(10) 0.1496(9) 0.2343(5) 0.043(4) Uani 1 1 d . . . . .
C19 C 0.1307(10) 0.1908(10) 0.1995(5) 0.046(4) Uani 1 1 d . . . . .
H19 H 0.1181 0.1683 0.1695 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1077(9) 0.2672(9) 0.2087(4) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.1277(8) 0.3057(7) 0.2519(4) 0.037(3) Uani 1 1 d . . . . .
H21 H 0.1130 0.3596 0.2565 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1702(8) 0.2601(9) 0.2877(4) 0.033(3) Uani 1 1 d . . . . .
C23 C 0.4218(7) 1.1619(9) 0.6464(4) 0.031(3) Uani 1 1 d . . . . .
H23 H 0.4245 1.2163 0.6375 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4504(8) 1.1320(9) 0.6896(5) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.4758 1.1613 0.7155 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4345(8) 1.0501(9) 0.6877(5) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.4468 1.0131 0.7123 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3977(7) 1.0327(8) 0.6437(4) 0.027(3) Uani 1 1 d . . . . .
C27 C 0.3645(7) 0.9558(8) 0.6257(4) 0.027(3) Uani 1 1 d . . . . .
C28 C 0.3237(7) 0.9494(8) 0.5801(4) 0.022(2) Uani 1 1 d . . . . .
H28 H 0.3208 0.9970 0.5623 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2873(8) 0.8824(8) 0.5578(4) 0.028(3) Uani 1 1 d . . . . .
C30 C 0.2578(6) 0.8835(7) 0.5088(4) 0.020(2) Uani 1 1 d . . . . .
C31 C 0.2620(7) 0.9443(8) 0.4772(4) 0.022(2) Uani 1 1 d . . . . .
H31 H 0.2855 0.9954 0.4833 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2236(8) 0.9145(8) 0.4331(4) 0.032(3) Uani 1 1 d . . . . .
H32 H 0.2170 0.9416 0.4044 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1980(7) 0.8370(9) 0.4418(4) 0.031(3) Uani 1 1 d . . . . .
H33 H 0.1715 0.8014 0.4193 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2136(7) 0.6615(8) 0.6086(4) 0.030(3) Uani 1 1 d . . . . .
H34 H 0.2111 0.6900 0.5804 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1690(8) 0.5916(9) 0.6094(5) 0.036(3) Uani 1 1 d . . . . .
H35 H 0.1360 0.5721 0.5826 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1752(10) 0.5518(10) 0.6515(5) 0.046(4) Uani 1 1 d . . . . .
H36 H 0.1438 0.5054 0.6542 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2259(10) 0.5788(10) 0.6889(6) 0.042(4) Uani 1 1 d . . . . .
H37 H 0.2334 0.5482 0.7164 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2655(9) 0.6482(9) 0.6873(5) 0.036(3) Uani 1 1 d . . . . .
C39 C 0.3203(9) 0.6875(10) 0.7245(5) 0.039(3) Uani 1 1 d . . . . .
C40 C 0.3393(10) 0.6612(10) 0.7696(5) 0.049(4) Uani 1 1 d . . . . .
C41 C 0.3892(11) 0.7002(11) 0.8022(5) 0.055(5) Uani 1 1 d . . . . .
H41 H 0.4017 0.6799 0.8327 0.066 Uiso 1 1 calc R U . . .
C42 C 0.4214(9) 0.7712(10) 0.7895(4) 0.044(4) Uani 1 1 d . . . . .
C43 C 0.4047(7) 0.8048(8) 0.7451(4) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.4277 0.8540 0.7377 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3524(8) 0.7618(7) 0.7126(4) 0.028(3) Uani 1 1 d . . . . .
C45 C 0.3326(7) -0.0747(9) 0.8544(4) 0.032(3) Uani 1 1 d . . . . .
H45 H 0.3315 -0.1288 0.8641 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3046(8) -0.0465(8) 0.8117(4) 0.033(3) Uani 1 1 d . . . . .
H46 H 0.2812 -0.0772 0.7859 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3166(7) 0.0365(8) 0.8127(4) 0.031(3) Uani 1 1 d . . . . .
H47 H 0.3014 0.0723 0.7878 0.038 Uiso 1 1 calc R U . . .
C48 C 0.3545(7) 0.0572(8) 0.8565(4) 0.029(3) Uani 1 1 d . . . . .
C49 C 0.3854(7) 0.1344(8) 0.8747(4) 0.027(3) Uani 1 1 d . . . . .
C50 C 0.4232(7) 0.1414(8) 0.9199(4) 0.024(2) Uani 1 1 d . . . . .
H50 H 0.4262 0.0945 0.9383 0.029 Uiso 1 1 calc R U . . .
C51 C 0.4581(7) 0.2122(8) 0.9413(4) 0.021(2) Uani 1 1 d . . . . .
C52 C 0.4858(7) 0.2084(8) 0.9915(4) 0.023(2) Uani 1 1 d . . . . .
C53 C 0.4786(7) 0.1496(8) 1.0241(4) 0.029(3) Uani 1 1 d . . . . .
H53 H 0.4536 0.0990 1.0186 0.035 Uiso 1 1 calc R U . . .
C54 C 0.5152(8) 0.1796(9) 1.0663(5) 0.036(3) Uani 1 1 d . . . . .
H54 H 0.5194 0.1525 1.0950 0.044 Uiso 1 1 calc R U . . .
C55 C 0.5443(7) 0.2543(8) 1.0598(4) 0.029(3) Uani 1 1 d . . . . .
H55 H 0.5726 0.2878 1.0828 0.034 Uiso 1 1 calc R U . . .
C56 C 0.5319(7) 0.4303(8) 0.8902(5) 0.033(3) Uani 1 1 d . . . . .
H56 H 0.5372 0.4009 0.9182 0.039 Uiso 1 1 calc R U . . .
C57 C 0.5746(8) 0.5014(9) 0.8899(4) 0.033(3) Uani 1 1 d . . . . .
H57 H 0.6091 0.5189 0.9167 0.039 Uiso 1 1 calc R U . . .
C58 C 0.5656(9) 0.5460(9) 0.8496(5) 0.043(4) Uani 1 1 d . . . . .
H58 H 0.5914 0.5962 0.8489 0.052 Uiso 1 1 calc R U . . .
C59 C 0.5176(11) 0.5160(10) 0.8099(5) 0.048(4) Uani 1 1 d . . . . .
H59 H 0.5140 0.5439 0.7815 0.058 Uiso 1 1 calc R U . . .
C60 C 0.4748(8) 0.4436(9) 0.8127(4) 0.034(3) Uani 1 1 d . . . . .
C61 C 0.4237(9) 0.4037(9) 0.7761(4) 0.034(3) Uani 1 1 d . . . . .
C62 C 0.4011(10) 0.4304(10) 0.7316(5) 0.046(4) Uani 1 1 d . . . . .
C63 C 0.3519(9) 0.3876(9) 0.6969(4) 0.037(3) Uani 1 1 d . . . . .
H63 H 0.3380 0.4075 0.6664 0.045 Uiso 1 1 calc R U . . .
C64 C 0.3256(8) 0.3154(8) 0.7103(4) 0.035(3) Uani 1 1 d . . . . .
C65 C 0.3434(8) 0.2812(9) 0.7531(4) 0.038(3) Uani 1 1 d . . . . .
H65 H 0.3235 0.2301 0.7597 0.045 Uiso 1 1 calc R U . . .
C66 C 0.3935(7) 0.3267(9) 0.7874(4) 0.031(3) Uani 1 1 d . . . . .
C67 C 0.1706(7) 0.4540(8) 0.1517(4) 0.030(3) Uani 1 1 d . . . . .
H67 H 0.1779 0.3999 0.1437 0.036 Uiso 1 1 calc R U . . .
C68 C 0.1933(9) 0.4871(11) 0.1937(5) 0.047(4) Uani 1 1 d . . . . .
H68 H 0.2197 0.4603 0.2202 0.057 Uiso 1 1 calc R U . . .
C69 C 0.1710(9) 0.5682(10) 0.1914(5) 0.044(4) Uani 1 1 d . . . . .
H69 H 0.1794 0.6057 0.2160 0.053 Uiso 1 1 calc R U . . .
C70 C 0.1347(8) 0.5831(8) 0.1468(4) 0.030(3) Uani 1 1 d . . . . .
C71 C 0.0995(8) 0.6584(8) 0.1275(4) 0.029(3) Uani 1 1 d . . . . .
C72 C 0.0663(7) 0.6627(8) 0.0811(4) 0.024(3) Uani 1 1 d . . . . .
H72 H 0.0667 0.6153 0.0633 0.029 Uiso 1 1 calc R U . . .
C73 C 0.0325(6) 0.7310(7) 0.0585(4) 0.019(2) Uani 1 1 d . . . . .
C74 C 0.0062(7) 0.7259(8) 0.0082(4) 0.025(3) Uani 1 1 d . . . . .
C75 C 0.0154(7) 0.6676(8) -0.0237(4) 0.029(3) Uani 1 1 d . . . . .
H75 H 0.0408 0.6173 -0.0176 0.035 Uiso 1 1 calc R U . . .
C76 C -0.0194(8) 0.6962(9) -0.0666(5) 0.034(3) Uani 1 1 d . . . . .
H76 H -0.0224 0.6683 -0.0950 0.040 Uiso 1 1 calc R U . . .
C77 C -0.0487(7) 0.7711(8) -0.0611(4) 0.028(3) Uani 1 1 d . . . . .
H77 H -0.0756 0.8045 -0.0847 0.034 Uiso 1 1 calc R U . . .
C78 C -0.0500(7) 0.9527(8) 0.1036(5) 0.029(3) Uani 1 1 d . . . . .
H78 H -0.0540 0.9215 0.0763 0.034 Uiso 1 1 calc R U . . .
C79 C -0.0891(8) 1.0246(9) 0.1026(5) 0.032(3) Uani 1 1 d . . . . .
H79 H -0.1203 1.0430 0.0749 0.038 Uiso 1 1 calc R U . . .
C80 C -0.0826(9) 1.0702(9) 0.1425(5) 0.040(3) Uani 1 1 d . . . . .
H80 H -0.1072 1.1212 0.1423 0.048 Uiso 1 1 calc R U . . .
C81 C -0.0398(11) 1.0399(10) 0.1824(6) 0.047(4) Uani 1 1 d . . . . .
H81 H -0.0379 1.0691 0.2104 0.056 Uiso 1 1 calc R U . . .
C82 C -0.0001(9) 0.9688(9) 0.1828(5) 0.037(3) Uani 1 1 d . . . . .
C83 C 0.0477(9) 0.9291(9) 0.2217(4) 0.035(3) Uani 1 1 d . . . . .
C84 C 0.0686(10) 0.9599(10) 0.2664(5) 0.046(4) Uani 1 1 d . . . . .
C85 C 0.1142(11) 0.9187(11) 0.3016(5) 0.056(5) Uani 1 1 d . . . . .
H85 H 0.1262 0.9399 0.3319 0.067 Uiso 1 1 calc R U . . .
C86 C 0.1411(9) 0.8452(10) 0.2903(5) 0.044(4) Uani 1 1 d . . . . .
C87 C 0.1214(9) 0.8115(7) 0.2473(4) 0.041(4) Uani 1 1 d . . . . .
H87 H 0.1381 0.7586 0.2421 0.050 Uiso 1 1 calc R U . . .
C88 C 0.0777(8) 0.8537(9) 0.2118(4) 0.036(3) Uani 1 1 d . . . . .
C89 C 0.5792(7) 0.9825(9) 0.9017(4) 0.031(3) Uani 1 1 d . . . . .
H89A H 0.5398 0.9428 0.9093 0.037 Uiso 1 1 calc R U . . .
H89B H 0.5530 1.0355 0.9004 0.037 Uiso 1 1 calc R U . . .
C90 C 0.5988(8) 0.9633(10) 0.8537(5) 0.043(3) Uani 1 1 d . . . . .
H90A H 0.6488 0.9911 0.8491 0.051 Uiso 1 1 calc R U . . .
H90B H 0.6077 0.9051 0.8511 0.051 Uiso 1 1 calc R U . . .
C91 C 0.5315(8) 0.9890(9) 0.8169(4) 0.038(3) Uani 1 1 d . . . . .
H91A H 0.4795 0.9731 0.8258 0.045 Uiso 1 1 calc R U . . .
H91B H 0.5370 0.9623 0.7874 0.045 Uiso 1 1 calc R U . . .
C92 C 0.5337(12) 1.0810(12) 0.8105(6) 0.065(5) Uani 1 1 d . . . . .
H92A H 0.5221 1.1073 0.8386 0.097 Uiso 1 1 calc R U . . .
H92B H 0.4935 1.0967 0.7844 0.097 Uiso 1 1 calc R U . . .
H92C H 0.5871 1.0971 0.8045 0.097 Uiso 1 1 calc R U . . .
C93 C 0.7042(7) 1.0545(8) 0.9352(5) 0.027(3) Uani 1 1 d . . . . .
H93A H 0.7206 1.0508 0.9042 0.033 Uiso 1 1 calc R U . . .
H93B H 0.7534 1.0509 0.9582 0.033 Uiso 1 1 calc R U . . .
C94 C 0.6659(7) 1.1367(8) 0.9398(4) 0.027(3) Uani 1 1 d . . . . .
H94A H 0.6511 1.1429 0.9710 0.033 Uiso 1 1 calc R U . . .
H94B H 0.6168 1.1421 0.9168 0.033 Uiso 1 1 calc R U . . .
C95 C 0.7288(10) 1.2027(9) 0.9313(6) 0.045(4) Uani 1 1 d . . . . .
H95A H 0.7777 1.1970 0.9543 0.054 Uiso 1 1 calc R U . . .
H95B H 0.7441 1.1957 0.9002 0.054 Uiso 1 1 calc R U . . .
C96 C 0.6938(9) 1.2842(11) 0.9350(6) 0.052(4) Uani 1 1 d . . . . .
H96A H 0.6440 1.2888 0.9132 0.077 Uiso 1 1 calc R U . . .
H96B H 0.7320 1.3246 0.9278 0.077 Uiso 1 1 calc R U . . .
H96C H 0.6826 1.2925 0.9665 0.077 Uiso 1 1 calc R U . . .
C97 C 0.6190(7) 0.9869(9) 0.9865(4) 0.032(3) Uani 1 1 d . . . . .
H97A H 0.5902 0.9364 0.9902 0.039 Uiso 1 1 calc R U . . .
H97B H 0.5794 1.0307 0.9848 0.039 Uiso 1 1 calc R U . . .
C98 C 0.6800(7) 0.9992(9) 1.0290(4) 0.032(3) Uani 1 1 d . . . . .
H98A H 0.6990 1.0551 1.0302 0.038 Uiso 1 1 calc R U . . .
H98B H 0.7266 0.9638 1.0279 0.038 Uiso 1 1 calc R U . . .
C99 C 0.6420(8) 0.9805(9) 1.0716(5) 0.040(3) Uani 1 1 d . . . . .
H99A H 0.6260 0.9236 1.0709 0.048 Uiso 1 1 calc R U . . .
H99B H 0.5929 1.0131 1.0710 0.048 Uiso 1 1 calc R U . . .
C100 C 0.6980(10) 0.9970(11) 1.1166(5) 0.049(4) Uani 1 1 d . . . . .
H10B H 0.7494 0.9703 1.1158 0.074 Uiso 1 1 calc R U . . .
H10C H 0.6738 0.9767 1.1426 0.074 Uiso 1 1 calc R U . . .
H10D H 0.7068 1.0547 1.1201 0.074 Uiso 1 1 calc R U . . .
C101 C 0.7018(6) 0.9081(8) 0.9396(5) 0.028(3) Uani 1 1 d . . . . .
H10E H 0.7188 0.9055 0.9087 0.034 Uiso 1 1 calc R U . . .
H10F H 0.7508 0.9134 0.9626 0.034 Uiso 1 1 calc R U . . .
C102 C 0.6614(8) 0.8294(9) 0.9482(6) 0.041(3) Uani 1 1 d . . . . .
H10G H 0.6072 0.8277 0.9299 0.049 Uiso 1 1 calc R U . . .
H10H H 0.6556 0.8255 0.9813 0.049 Uiso 1 1 calc R U . . .
C103 C 0.7107(8) 0.7591(9) 0.9351(5) 0.038(3) Uani 1 1 d . . . . .
H10I H 0.7676 0.7679 0.9481 0.046 Uiso 1 1 calc R U . . .
H10J H 0.6927 0.7100 0.9492 0.046 Uiso 1 1 calc R U . . .
C104 C 0.7049(11) 0.7463(11) 0.8842(6) 0.062(5) Uani 1 1 d . . . . .
H10K H 0.6485 0.7401 0.8706 0.093 Uiso 1 1 calc R U . . .
H10L H 0.7346 0.6980 0.8783 0.093 Uiso 1 1 calc R U . . .
H10M H 0.7278 0.7923 0.8702 0.093 Uiso 1 1 calc R U . . .
C105 C 0.1340(7) 0.1082(8) 0.5166(4) 0.027(3) Uani 1 1 d . . . . .
H10N H 0.1697 0.0612 0.5174 0.033 Uiso 1 1 calc R U . . .
H10O H 0.1671 0.1563 0.5140 0.033 Uiso 1 1 calc R U . . .
C106 C 0.0709(7) 0.1026(8) 0.4735(4) 0.029(3) Uani 1 1 d . . . . .
H10P H 0.0271 0.1410 0.4757 0.034 Uiso 1 1 calc R U . . .
H10Q H 0.0478 0.0482 0.4708 0.034 Uiso 1 1 calc R U . . .
C107 C 0.1108(7) 0.1216(9) 0.4308(4) 0.032(3) Uani 1 1 d . . . . .
H10R H 0.1273 0.1783 0.4319 0.039 Uiso 1 1 calc R U . . .
H10S H 0.1596 0.0885 0.4317 0.039 Uiso 1 1 calc R U . . .
C108 C 0.0558(9) 0.1061(10) 0.3865(4) 0.039(3) Uani 1 1 d . . . . .
H10T H 0.0430 0.0491 0.3840 0.058 Uiso 1 1 calc R U . . .
H10U H 0.0822 0.1224 0.3604 0.058 Uiso 1 1 calc R U . . .
H10V H 0.0063 0.1369 0.3862 0.058 Uiso 1 1 calc R U . . .
C109 C 0.0520(8) 0.1877(8) 0.5659(5) 0.031(3) Uani 1 1 d . . . . .
H10W H 0.0350 0.1888 0.5968 0.037 Uiso 1 1 calc R U . . .
H10X H 0.0030 0.1849 0.5428 0.037 Uiso 1 1 calc R U . . .
C110 C 0.0958(8) 0.2655(9) 0.5590(5) 0.042(3) Uani 1 1 d . . . . .
H11B H 0.1010 0.2715 0.5260 0.050 Uiso 1 1 calc R U . . .
H11C H 0.1503 0.2638 0.5769 0.050 Uiso 1 1 calc R U . . .
C111 C 0.0499(9) 0.3376(10) 0.5746(6) 0.049(4) Uani 1 1 d . . . . .
H11D H 0.0701 0.3869 0.5617 0.058 Uiso 1 1 calc R U . . .
H11E H -0.0075 0.3322 0.5618 0.058 Uiso 1 1 calc R U . . .
C112 C 0.0578(10) 0.3460(10) 0.6270(6) 0.057(4) Uani 1 1 d . . . . .
H11F H 0.0354 0.2986 0.6399 0.085 Uiso 1 1 calc R U . . .
H11G H 0.0285 0.3936 0.6346 0.085 Uiso 1 1 calc R U . . .
H11H H 0.1144 0.3514 0.6400 0.085 Uiso 1 1 calc R U . . .
C113 C 0.1724(7) 0.1095(9) 0.6008(4) 0.031(3) Uani 1 1 d . . . . .
H11I H 0.2113 0.1512 0.5950 0.037 Uiso 1 1 calc R U . . .
H11J H 0.1993 0.0571 0.5998 0.037 Uiso 1 1 calc R U . . .
C114 C 0.1513(7) 0.1219(10) 0.6502(4) 0.036(3) Uani 1 1 d . . . . .
H11K H 0.1415 0.1794 0.6549 0.043 Uiso 1 1 calc R U . . .
H11L H 0.1011 0.0929 0.6528 0.043 Uiso 1 1 calc R U . . .
C115 C 0.2163(10) 0.0933(10) 0.6877(5) 0.044(4) Uani 1 1 d . . . . .
H11M H 0.2058 0.1145 0.7178 0.053 Uiso 1 1 calc R U . . .
H11N H 0.2685 0.1147 0.6819 0.053 Uiso 1 1 calc R U . . .
C116 C 0.2211(10) 0.0017(10) 0.6904(5) 0.049(4) Uani 1 1 d . . . . .
H11O H 0.1699 -0.0197 0.6969 0.073 Uiso 1 1 calc R U . . .
H11P H 0.2640 -0.0141 0.7151 0.073 Uiso 1 1 calc R U . . .
H11Q H 0.2324 -0.0196 0.6609 0.073 Uiso 1 1 calc R U . . .
C117 C 0.0443(7) 0.0422(8) 0.5653(4) 0.025(2) Uani 1 1 d . . . . .
H11R H -0.0032 0.0494 0.5414 0.030 Uiso 1 1 calc R U . . .
H11S H 0.0257 0.0444 0.5957 0.030 Uiso 1 1 calc R U . . .
C118 C 0.0788(7) -0.0409(9) 0.5594(4) 0.029(3) Uani 1 1 d . . . . .
H11T H 0.0977 -0.0447 0.5291 0.035 Uiso 1 1 calc R U . . .
H11U H 0.1251 -0.0505 0.5838 0.035 Uiso 1 1 calc R U . . .
C119 C 0.0149(7) -0.1026(8) 0.5626(5) 0.033(3) Uani 1 1 d . . . . .
H11V H -0.0321 -0.0911 0.5390 0.040 Uiso 1 1 calc R U . . .
H11W H -0.0026 -0.0992 0.5933 0.040 Uiso 1 1 calc R U . . .
C120 C 0.0447(8) -0.1877(8) 0.5553(5) 0.041(4) Uani 1 1 d . . . . .
H12A H 0.0558 -0.1932 0.5236 0.061 Uiso 1 1 calc R U . . .
H12B H 0.0034 -0.2263 0.5607 0.061 Uiso 1 1 calc R U . . .
H12C H 0.0938 -0.1978 0.5769 0.061 Uiso 1 1 calc R U . . .
C121 C 0.3253(8) 0.6295(11) 0.4185(7) 0.069(6) Uani 1 1 d . . . . .
H12D H 0.3012 0.5755 0.4167 0.083 Uiso 1 1 calc R U . . .
H12E H 0.2885 0.6646 0.4327 0.083 Uiso 1 1 calc R U . . .
C122 C 0.3239(14) 0.6570(15) 0.3715(7) 0.093(7) Uani 1 1 d . . . . .
H12F H 0.2703 0.6792 0.3600 0.112 Uiso 1 1 calc R U . . .
H12G H 0.3635 0.7005 0.3712 0.112 Uiso 1 1 calc R U . . .
C123 C 0.3408(15) 0.5977(15) 0.3424(8) 0.100(9) Uani 1 1 d . . . . .
H12H H 0.3106 0.5490 0.3481 0.120 Uiso 1 1 calc R U . . .
H12I H 0.3987 0.5850 0.3486 0.120 Uiso 1 1 calc R U . . .
C124 C 0.3183(12) 0.6231(14) 0.2917(8) 0.111(10) Uani 1 1 d . . . . .
H12J H 0.2598 0.6256 0.2839 0.166 Uiso 1 1 calc R U . . .
H12K H 0.3395 0.5841 0.2718 0.166 Uiso 1 1 calc R U . . .
H12L H 0.3412 0.6758 0.2873 0.166 Uiso 1 1 calc R U . . .
C125 C 0.4536(8) 0.6965(9) 0.4497(5) 0.041(4) Uani 1 1 d . . . . .
H12M H 0.4677 0.7003 0.4182 0.050 Uiso 1 1 calc R U . . .
H12N H 0.5040 0.6887 0.4713 0.050 Uiso 1 1 calc R U . . .
C126 C 0.4153(8) 0.7770(9) 0.4616(5) 0.047(4) Uani 1 1 d . . . . .
H12O H 0.3599 0.7804 0.4450 0.056 Uiso 1 1 calc R U . . .
H12P H 0.4130 0.7792 0.4951 0.056 Uiso 1 1 calc R U . . .
C127 C 0.4641(10) 0.8484(10) 0.4479(6) 0.052(4) Uani 1 1 d . . . . .
H12Q H 0.4444 0.8977 0.4610 0.062 Uiso 1 1 calc R U . . .
H12R H 0.5209 0.8412 0.4617 0.062 Uiso 1 1 calc R U . . .
C128 C 0.4595(11) 0.8587(12) 0.3963(7) 0.070(5) Uani 1 1 d . . . . .
H12S H 0.4805 0.8108 0.3831 0.105 Uiso 1 1 calc R U . . .
H12T H 0.4914 0.9051 0.3900 0.105 Uiso 1 1 calc R U . . .
H12U H 0.4035 0.8669 0.3824 0.105 Uiso 1 1 calc R U . . .
C129 C 0.3756(8) 0.6169(10) 0.5004(6) 0.050(4) Uani 1 1 d . . . . .
H12V H 0.3450 0.6653 0.5062 0.060 Uiso 1 1 calc R U . . .
H12W H 0.3388 0.5707 0.5000 0.060 Uiso 1 1 calc R U . . .
C130 C 0.4423(9) 0.6064(10) 0.5402(5) 0.044(4) Uani 1 1 d . . . . .
H13A H 0.4858 0.6451 0.5377 0.053 Uiso 1 1 calc R U . . .
H13B H 0.4648 0.5518 0.5399 0.053 Uiso 1 1 calc R U . . .
C131 C 0.4070(10) 0.6206(9) 0.5854(6) 0.053(5) Uani 1 1 d . . . . .
H13C H 0.3850 0.6754 0.5851 0.064 Uiso 1 1 calc R U . . .
H13D H 0.3622 0.5828 0.5866 0.064 Uiso 1 1 calc R U . . .
C132 C 0.4686(12) 0.6100(11) 0.6283(6) 0.067(6) Uani 1 1 d . . . . .
H13E H 0.4855 0.5540 0.6310 0.100 Uiso 1 1 calc R U . . .
H13F H 0.4449 0.6252 0.6556 0.100 Uiso 1 1 calc R U . . .
H13G H 0.5152 0.6439 0.6261 0.100 Uiso 1 1 calc R U . . .
C133 C 0.4529(8) 0.5527(9) 0.4432(5) 0.034(3) Uani 1 1 d . . . . .
H13H H 0.4710 0.5605 0.4129 0.041 Uiso 1 1 calc R U . . .
H13I H 0.5012 0.5527 0.4669 0.041 Uiso 1 1 calc R U . . .
C134 C 0.4141(8) 0.4710(10) 0.4431(5) 0.039(3) Uani 1 1 d . . . . .
H13J H 0.3633 0.4706 0.4213 0.046 Uiso 1 1 calc R U . . .
H13K H 0.4017 0.4586 0.4743 0.046 Uiso 1 1 calc R U . . .
C135 C 0.4711(7) 0.4084(9) 0.4289(5) 0.039(3) Uani 1 1 d . . . . .
H13L H 0.5218 0.4098 0.4508 0.047 Uiso 1 1 calc R U . . .
H13M H 0.4839 0.4220 0.3979 0.047 Uiso 1 1 calc R U . . .
C136 C 0.4364(9) 0.3236(11) 0.4276(5) 0.053(4) Uani 1 1 d . . . . .
H13N H 0.4255 0.3090 0.4584 0.079 Uiso 1 1 calc R U . . .
H13O H 0.4751 0.2860 0.4179 0.079 Uiso 1 1 calc R U . . .
H13P H 0.3865 0.3217 0.4057 0.079 Uiso 1 1 calc R U . . .
C137 C 0.0830(8) -0.0067(10) 0.9048(5) 0.037(3) Uani 1 1 d . . . . .
H13Q H 0.0437 -0.0477 0.9108 0.044 Uiso 1 1 calc R U . . .
H13R H 0.0559 0.0458 0.9040 0.044 Uiso 1 1 calc R U . . .
C138 C 0.1065(8) -0.0222(10) 0.8585(5) 0.043(4) Uani 1 1 d . . . . .
H13S H 0.1263 -0.0777 0.8576 0.052 Uiso 1 1 calc R U . . .
H13T H 0.1510 0.0140 0.8540 0.052 Uiso 1 1 calc R U . . .
C139 C 0.0387(8) -0.0103(12) 0.8198(5) 0.049(4) Uani 1 1 d . . . . .
H13U H 0.0195 0.0456 0.8194 0.059 Uiso 1 1 calc R U . . .
H13V H -0.0065 -0.0461 0.8238 0.059 Uiso 1 1 calc R U . . .
C140 C 0.0693(9) -0.0294(11) 0.7749(5) 0.057(4) Uani 1 1 d . . . . .
H14A H 0.1280 -0.0292 0.7801 0.086 Uiso 1 1 calc R U . . .
H14B H 0.0497 0.0109 0.7517 0.086 Uiso 1 1 calc R U . . .
H14C H 0.0500 -0.0822 0.7640 0.086 Uiso 1 1 calc R U . . .
C141 C 0.2082(7) 0.0640(9) 0.9404(5) 0.033(3) Uani 1 1 d . . . . .
H14D H 0.2268 0.0593 0.9101 0.040 Uiso 1 1 calc R U . . .
H14E H 0.2559 0.0602 0.9645 0.040 Uiso 1 1 calc R U . . .
C142 C 0.1705(7) 0.1466(9) 0.9435(4) 0.030(3) Uani 1 1 d . . . . .
H14F H 0.1546 0.1541 0.9744 0.036 Uiso 1 1 calc R U . . .
H14G H 0.1220 0.1514 0.9201 0.036 Uiso 1 1 calc R U . . .
C143 C 0.2321(8) 0.2107(8) 0.9352(5) 0.032(3) Uani 1 1 d . . . . .
H14H H 0.2802 0.2061 0.9589 0.039 Uiso 1 1 calc R U . . .
H14I H 0.2489 0.2021 0.9046 0.039 Uiso 1 1 calc R U . . .
C144 C 0.1966(8) 0.2931(12) 0.9370(6) 0.048(3) Uani 1 1 d . . . . .
H14J H 0.1444 0.2949 0.9172 0.072 Uiso 1 1 calc R U . . .
H14K H 0.2326 0.3323 0.9261 0.072 Uiso 1 1 calc R U . . .
H14L H 0.1898 0.3056 0.9688 0.072 Uiso 1 1 calc R U . . .
C145 C 0.1190(8) -0.0026(9) 0.9904(5) 0.036(3) Uani 1 1 d . . . . .
H14M H 0.0815 0.0431 0.9886 0.044 Uiso 1 1 calc R U . . .
H14N H 0.0875 -0.0517 0.9932 0.044 Uiso 1 1 calc R U . . .
C146 C 0.1792(8) 0.0063(9) 1.0332(5) 0.038(3) Uani 1 1 d . . . . .
H14O H 0.2013 0.0612 1.0349 0.045 Uiso 1 1 calc R U . . .
H14P H 0.2241 -0.0315 1.0321 0.045 Uiso 1 1 calc R U . . .
C147 C 0.1401(9) -0.0104(10) 1.0756(5) 0.046(4) Uani 1 1 d . . . . .
H14Q H 0.1174 -0.0651 1.0733 0.056 Uiso 1 1 calc R U . . .
H14R H 0.0952 0.0274 1.0762 0.056 Uiso 1 1 calc R U . . .
C148 C 0.1978(10) -0.0031(11) 1.1206(5) 0.050(4) Uani 1 1 d . . . . .
H14S H 0.2457 -0.0353 1.1187 0.074 Uiso 1 1 calc R U . . .
H14T H 0.1716 -0.0221 1.1462 0.074 Uiso 1 1 calc R U . . .
H14U H 0.2133 0.0530 1.1258 0.074 Uiso 1 1 calc R U . . .
C149 C 0.2037(8) -0.0821(9) 0.9455(5) 0.035(3) Uani 1 1 d . . . . .
H14V H 0.2221 -0.0856 0.9150 0.042 Uiso 1 1 calc R U . . .
H14W H 0.2520 -0.0762 0.9690 0.042 Uiso 1 1 calc R U . . .
C150 C 0.1633(9) -0.1603(10) 0.9543(7) 0.056(5) Uani 1 1 d . . . . .
H15A H 0.1088 -0.1615 0.9362 0.068 Uiso 1 1 calc R U . . .
H15B H 0.1581 -0.1642 0.9874 0.068 Uiso 1 1 calc R U . . .
C151 C 0.2119(10) -0.2320(10) 0.9406(7) 0.053(4) Uani 1 1 d . . . . .
H15C H 0.2695 -0.2226 0.9515 0.064 Uiso 1 1 calc R U . . .
H15D H 0.1958 -0.2805 0.9562 0.064 Uiso 1 1 calc R U . . .
C152 C 0.2000(11) -0.2457(13) 0.8903(7) 0.074(6) Uani 1 1 d . . . . .
H15E H 0.1427 -0.2527 0.8791 0.111 Uiso 1 1 calc R U . . .
H15F H 0.2292 -0.2938 0.8835 0.111 Uiso 1 1 calc R U . . .
H15G H 0.2201 -0.1996 0.8749 0.111 Uiso 1 1 calc R U . . .
Cl5 Cl 0.1326(3) 0.1820(3) 0.80887(17) 0.0592(14) Uani 0.872(9) 1 d . . P . .
Cl6 Cl 0.1566(3) 0.4153(3) 0.7521(2) 0.0637(16) Uani 0.872(9) 1 d . . P . .
C153 C 0.1540(11) 0.2834(10) 0.8074(6) 0.049(3) Uani 0.872(9) 1 d . . P . .
H15H H 0.1228 0.3132 0.8278 0.059 Uiso 0.872(9) 1 calc R U P . .
H15I H 0.2117 0.2928 0.8181 0.059 Uiso 0.872(9) 1 calc R U P . .
C154 C 0.1314(11) 0.3122(8) 0.7568(6) 0.049(3) Uani 0.872(9) 1 d . . P . .
H15J H 0.0732 0.3048 0.7468 0.059 Uiso 0.872(9) 1 calc R U P . .
H15K H 0.1604 0.2799 0.7364 0.059 Uiso 0.872(9) 1 calc R U P . .
Cl7 Cl 0.6330(5) 0.3937(5) 0.72499(19) 0.107(3) Uani 0.796(9) 1 d . . P . .
Cl8 Cl 0.6166(3) 0.2748(4) 0.8129(2) 0.0675(18) Uani 0.796(9) 1 d . . P . .
C155 C 0.6918(15) 0.3964(13) 0.7762(8) 0.067(7) Uani 0.796(9) 1 d . . P . .
H15L H 0.6676 0.4328 0.7968 0.080 Uiso 0.796(9) 1 calc R U P . .
H15M H 0.7445 0.4189 0.7720 0.080 Uiso 0.796(9) 1 calc R U P . .
C156 C 0.7069(13) 0.303(2) 0.8028(8) 0.119(16) Uani 0.796(9) 1 d . . P . .
H15N H 0.7287 0.2648 0.7824 0.142 Uiso 0.796(9) 1 calc R U P . .
H15O H 0.7446 0.3077 0.8320 0.142 Uiso 0.796(9) 1 calc R U P . .
Cl9 Cl 0.3788(3) 0.4094(3) 0.29889(16) 0.0573(13) Uani 0.867(8) 1 d . . P . .
Cl10 Cl 0.3913(3) 0.1739(3) 0.24389(16) 0.0578(14) Uani 0.867(8) 1 d . . P . .
C157 C 0.3963(10) 0.3045(11) 0.2985(7) 0.062(6) Uani 0.867(8) 1 d . . P . .
H15P H 0.4534 0.2927 0.3096 0.074 Uiso 0.867(8) 1 calc R U P . .
H15Q H 0.3632 0.2769 0.3188 0.074 Uiso 0.867(8) 1 calc R U P . .
C158 C 0.3728(10) 0.2766(12) 0.2477(5) 0.056(5) Uani 0.867(8) 1 d . . P . .
H15R H 0.4045 0.3063 0.2276 0.067 Uiso 0.867(8) 1 calc R U P . .
H15S H 0.3154 0.2876 0.2373 0.067 Uiso 0.867(8) 1 calc R U P . .
Cl11 Cl 0.1227(2) -0.1819(3) 0.67422(14) 0.0436(11) Uani 0.808(8) 1 d . . P . .
Cl12 Cl 0.1040(3) -0.2739(3) 0.77111(16) 0.0580(15) Uani 0.808(8) 1 d . . P . .
C159 C 0.0317(8) -0.2165(9) 0.6900(5) 0.035(3) Uani 0.808(8) 1 d . . P . .
H15T H 0.0089 -0.1745 0.7079 0.042 Uiso 0.808(8) 1 calc R U P . .
H15U H -0.0070 -0.2269 0.6617 0.042 Uiso 0.808(8) 1 calc R U P . .
C160 C 0.0432(9) -0.2912(9) 0.7182(5) 0.032(3) Uani 0.808(8) 1 d . . P . .
H16A H 0.0682 -0.3326 0.7008 0.039 Uiso 0.808(8) 1 calc R U P . .
H16B H -0.0096 -0.3114 0.7238 0.039 Uiso 0.808(8) 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C22 1.965(12) . ?
Pt1 O1 1.993(9) . ?
Pt1 N3 2.011(11) . ?
Pt1 O2 2.087(8) . ?
Pt2 C44 1.973(11) . ?
Pt2 N6 1.984(12) . ?
Pt2 O3 2.004(8) . ?
Pt2 O4 2.091(8) . ?
Pt3 N9 1.944(12) . ?
Pt3 C66 1.963(12) . ?
Pt3 O5 2.047(8) . ?
Pt3 O6 2.083(8) . ?
Pt4 O7 1.965(10) . ?
Pt4 C88 1.970(13) . ?
Pt4 N12 1.994(11) . ?
Pt4 O8 2.072(8) . ?
F1 C20 1.377(16) . ?
F2 C18 1.374(18) . ?
F3 C42 1.396(17) . ?
F4 C40 1.380(19) . ?
F5 C64 1.372(15) . ?
F6 C62 1.375(18) . ?
F7 C86 1.377(16) . ?
F8 C84 1.35(2) . ?
N1 C1 1.374(17) . ?
N1 C4 1.375(17) . ?
N1 H1 0.8800 . ?
N2 C11 1.358(16) . ?
N2 C8 1.358(16) . ?
N2 H2 0.8800 . ?
N3 C12 1.324(16) . ?
N3 C16 1.367(16) . ?
N4 C23 1.366(17) . ?
N4 C26 1.366(17) . ?
N4 H4 0.8800 . ?
N5 C33 1.349(16) . ?
N5 C30 1.354(16) . ?
N5 H5 0.8800 . ?
N6 C34 1.341(17) . ?
N6 C38 1.385(16) . ?
N7 C48 1.352(17) . ?
N7 C45 1.377(16) . ?
N7 H7 0.8800 . ?
N8 C52 1.366(15) . ?
N8 C55 1.370(15) . ?
N8 H8 0.8800 . ?
N9 C56 1.341(17) . ?
N9 C60 1.389(16) . ?
N10 C67 1.365(16) . ?
N10 C70 1.380(16) . ?
N10 H10 0.8800 . ?
N11 C77 1.357(15) . ?
N11 C74 1.367(16) . ?
N11 H11 0.8800 . ?
N12 C78 1.344(16) . ?
N12 C82 1.372(17) . ?
N13 C97 1.499(16) . ?
N13 C93 1.517(17) . ?
N13 C101 1.532(15) . ?
N13 C89 1.555(15) . ?
N14 C105 1.522(14) . ?
N14 C109 1.522(16) . ?
N14 C113 1.527(15) . ?
N14 C117 1.528(15) . ?
N15 C121 1.497(16) . ?
N15 C125 1.504(18) . ?
N15 C133 1.528(18) . ?
N15 C129 1.549(18) . ?
N16 C145 1.503(17) . ?
N16 C149 1.523(17) . ?
N16 C141 1.526(18) . ?
N16 C137 1.562(17) . ?
O1 C5 1.296(15) . ?
O2 C7 1.301(15) . ?
O3 C27 1.293(15) . ?
O4 C29 1.312(16) . ?
O5 C49 1.278(15) . ?
O6 C51 1.249(15) . ?
O7 C71 1.308(16) . ?
O8 C73 1.256(15) . ?
C1 C2 1.39(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.39(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.374(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.455(18) . ?
C5 C6 1.410(15) . ?
C6 C7 1.413(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.453(17) . ?
C8 C9 1.380(17) . ?
C9 C10 1.442(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.42(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.46(2) . ?
C17 C18 1.392(18) . ?
C17 C22 1.43(2) . ?
C18 C19 1.34(2) . ?
C19 C20 1.38(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(18) . ?
C21 C22 1.404(18) . ?
C21 H21 0.9500 . ?
C23 C24 1.379(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.40(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.472(18) . ?
C27 C28 1.413(16) . ?
C28 C29 1.394(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.448(17) . ?
C30 C31 1.385(16) . ?
C31 C32 1.444(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.40(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.395(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.39(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.36(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.48(2) . ?
C39 C40 1.383(19) . ?
C39 C44 1.42(2) . ?
C40 C41 1.35(2) . ?
C41 C42 1.38(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.406(18) . ?
C43 C44 1.398(18) . ?
C43 H43 0.9500 . ?
C45 C46 1.356(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(17) . ?
C47 H47 0.9500 . ?
C48 C49 1.464(19) . ?
C49 C50 1.387(16) . ?
C50 C51 1.428(17) . ?
C50 H50 0.9500 . ?
C51 C52 1.477(15) . ?
C52 C53 1.389(18) . ?
C53 C54 1.392(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.393(19) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.41(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.42(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.437(19) . ?
C61 C62 1.378(19) . ?
C61 C66 1.44(2) . ?
C62 C63 1.41(2) . ?
C63 C64 1.366(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.371(17) . ?
C65 C66 1.433(18) . ?
C65 H65 0.9500 . ?
C67 C68 1.35(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.41(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.472(17) . ?
C71 C72 1.393(16) . ?
C72 C73 1.400(17) . ?
C72 H72 0.9500 . ?
C73 C74 1.476(15) . ?
C74 C75 1.377(18) . ?
C75 C76 1.391(19) . ?
C75 H75 0.9500 . ?
C76 C77 1.367(19) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.372(19) . ?
C78 H78 0.9500 . ?
C79 C80 1.388(19) . ?
C79 H79 0.9500 . ?
C80 C81 1.38(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.37(2) . ?
C81 H81 0.9500 . ?
C82 C83 1.46(2) . ?
C83 C84 1.404(19) . ?
C83 C88 1.41(2) . ?
C84 C85 1.38(2) . ?
C85 C86 1.37(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.375(19) . ?
C87 C88 1.376(19) . ?
C87 H87 0.9500 . ?
C89 C90 1.528(19) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.508(18) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.55(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.535(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.58(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.50(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.505(17) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.522(18) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.53(2) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C101 C102 1.522(19) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 C103 1.525(18) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 C104 1.50(2) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C105 C106 1.529(16) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 C107 1.540(15) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 C108 1.502(17) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C109 C110 1.528(19) . ?
C109 H10W 0.9900 . ?
C109 H10X 0.9900 . ?
C110 C111 1.54(2) . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
C111 C112 1.53(2) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 C114 1.556(17) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.511(18) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.54(2) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C117 C118 1.529(18) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C118 C119 1.508(18) . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C119 C120 1.537(18) . ?
C119 H11V 0.9900 . ?
C119 H11W 0.9900 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.45(3) . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 C123 1.37(3) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.54(3) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C126 1.56(2) . ?
C125 H12M 0.9900 . ?
C125 H12N 0.9900 . ?
C126 C127 1.54(2) . ?
C126 H12O 0.9900 . ?
C126 H12P 0.9900 . ?
C127 C128 1.51(2) . ?
C127 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
C129 C130 1.50(2) . ?
C129 H12V 0.9900 . ?
C129 H12W 0.9900 . ?
C130 C131 1.553(17) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.52(2) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C133 C134 1.52(2) . ?
C133 H13H 0.9900 . ?
C133 H13I 0.9900 . ?
C134 C135 1.52(2) . ?
C134 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C135 C136 1.54(2) . ?
C135 H13L 0.9900 . ?
C135 H13M 0.9900 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C137 C138 1.49(2) . ?
C137 H13Q 0.9900 . ?
C137 H13R 0.9900 . ?
C138 C139 1.499(19) . ?
C138 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C139 C140 1.517(19) . ?
C139 H13U 0.9900 . ?
C139 H13V 0.9900 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C142 1.532(19) . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C142 C143 1.540(19) . ?
C142 H14F 0.9900 . ?
C142 H14G 0.9900 . ?
C143 C144 1.51(2) . ?
C143 H14H 0.9900 . ?
C143 H14I 0.9900 . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C145 C146 1.499(19) . ?
C145 H14M 0.9900 . ?
C145 H14N 0.9900 . ?
C146 C147 1.520(19) . ?
C146 H14O 0.9900 . ?
C146 H14P 0.9900 . ?
C147 C148 1.52(2) . ?
C147 H14Q 0.9900 . ?
C147 H14R 0.9900 . ?
C148 H14S 0.9800 . ?
C148 H14T 0.9800 . ?
C148 H14U 0.9800 . ?
C149 C150 1.52(2) . ?
C149 H14V 0.9900 . ?
C149 H14W 0.9900 . ?
C150 C151 1.54(2) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.48(3) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
Cl5 C153 1.739(17) . ?
Cl6 C154 1.788(15) . ?
C153 C154 1.55(2) . ?
C153 H15H 0.9900 . ?
C153 H15I 0.9900 . ?
C154 H15J 0.9900 . ?
C154 H15K 0.9900 . ?
Cl7 C155 1.67(3) . ?
Cl8 C156 1.67(3) . ?
C155 C156 1.74(4) . ?
C155 H15L 0.9900 . ?
C155 H15M 0.9900 . ?
C156 H15N 0.9900 . ?
C156 H15O 0.9900 . ?
Cl9 C157 1.781(19) . ?
Cl10 C158 1.75(2) . ?
C157 C158 1.55(2) . ?
C157 H15P 0.9900 . ?
C157 H15Q 0.9900 . ?
C158 H15R 0.9900 . ?
C158 H15S 0.9900 . ?
Cl11 C159 1.766(14) . ?
Cl12 C160 1.752(15) . ?
C159 C160 1.50(2) . ?
C159 H15T 0.9900 . ?
C159 H15U 0.9900 . ?
C160 H16A 0.9900 . ?
C160 H16B 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
C22 Pt1 O1 93.6(5) . . ?
C22 Pt1 N3 81.4(5) . . ?
O1 Pt1 N3 174.7(4) . . ?
C22 Pt1 O2 173.4(5) . . ?
O1 Pt1 O2 92.0(3) . . ?
N3 Pt1 O2 93.0(4) . . ?
C44 Pt2 N6 82.1(5) . . ?
C44 Pt2 O3 93.5(5) . . ?
N6 Pt2 O3 174.7(4) . . ?
C44 Pt2 O4 174.0(4) . . ?
N6 Pt2 O4 92.1(4) . . ?
O3 Pt2 O4 92.3(3) . . ?
N9 Pt3 C66 83.2(5) . . ?
N9 Pt3 O5 174.6(4) . . ?
C66 Pt3 O5 92.3(5) . . ?
N9 Pt3 O6 92.9(4) . . ?
C66 Pt3 O6 175.6(5) . . ?
O5 Pt3 O6 91.7(3) . . ?
O7 Pt4 C88 93.3(5) . . ?
O7 Pt4 N12 174.2(4) . . ?
C88 Pt4 N12 81.7(5) . . ?
O7 Pt4 O8 91.4(4) . . ?
C88 Pt4 O8 174.7(5) . . ?
N12 Pt4 O8 93.7(4) . . ?
C1 N1 C4 108.8(10) . . ?
C1 N1 H1 125.6 . . ?
C4 N1 H1 125.6 . . ?
C11 N2 C8 109.2(12) . . ?
C11 N2 H2 125.4 . . ?
C8 N2 H2 125.4 . . ?
C12 N3 C16 121.2(12) . . ?
C12 N3 Pt1 122.2(9) . . ?
C16 N3 Pt1 116.6(9) . . ?
C23 N4 C26 107.3(10) . . ?
C23 N4 H4 126.3 . . ?
C26 N4 H4 126.3 . . ?
C33 N5 C30 109.8(11) . . ?
C33 N5 H5 125.1 . . ?
C30 N5 H5 125.1 . . ?
C34 N6 C38 119.4(12) . . ?
C34 N6 Pt2 123.7(8) . . ?
C38 N6 Pt2 116.9(9) . . ?
C48 N7 C45 110.3(10) . . ?
C48 N7 H7 124.9 . . ?
C45 N7 H7 124.9 . . ?
C52 N8 C55 109.3(10) . . ?
C52 N8 H8 125.4 . . ?
C55 N8 H8 125.4 . . ?
C56 N9 C60 118.2(12) . . ?
C56 N9 Pt3 125.0(9) . . ?
C60 N9 Pt3 116.7(9) . . ?
C67 N10 C70 109.7(10) . . ?
C67 N10 H10 125.2 . . ?
C70 N10 H10 125.2 . . ?
C77 N11 C74 110.4(11) . . ?
C77 N11 H11 124.8 . . ?
C74 N11 H11 124.8 . . ?
C78 N12 C82 121.0(12) . . ?
C78 N12 Pt4 123.0(9) . . ?
C82 N12 Pt4 115.8(9) . . ?
C97 N13 C93 112.3(10) . . ?
C97 N13 C101 110.0(11) . . ?
C93 N13 C101 107.4(9) . . ?
C97 N13 C89 108.5(9) . . ?
C93 N13 C89 108.9(10) . . ?
C101 N13 C89 109.8(10) . . ?
C105 N14 C109 112.1(10) . . ?
C105 N14 C113 107.4(8) . . ?
C109 N14 C113 110.4(10) . . ?
C105 N14 C117 109.5(9) . . ?
C109 N14 C117 106.2(9) . . ?
C113 N14 C117 111.2(10) . . ?
C121 N15 C125 112.0(12) . . ?
C121 N15 C133 112.7(13) . . ?
C125 N15 C133 105.7(10) . . ?
C121 N15 C129 106.0(12) . . ?
C125 N15 C129 110.7(12) . . ?
C133 N15 C129 109.7(11) . . ?
C145 N16 C149 109.7(11) . . ?
C145 N16 C141 112.1(11) . . ?
C149 N16 C141 107.0(10) . . ?
C145 N16 C137 108.8(10) . . ?
C149 N16 C137 110.6(11) . . ?
C141 N16 C137 108.6(11) . . ?
C5 O1 Pt1 125.5(7) . . ?
C7 O2 Pt1 123.4(8) . . ?
C27 O3 Pt2 124.4(8) . . ?
C29 O4 Pt2 122.8(8) . . ?
C49 O5 Pt3 122.8(8) . . ?
C51 O6 Pt3 123.5(7) . . ?
C71 O7 Pt4 125.2(8) . . ?
C73 O8 Pt4 124.8(8) . . ?
N1 C1 C2 107.5(13) . . ?
N1 C1 H1A 126.2 . . ?
C2 C1 H1A 126.2 . . ?
C1 C2 C3 107.7(13) . . ?
C1 C2 H2A 126.2 . . ?
C3 C2 H2A 126.2 . . ?
C4 C3 C2 107.9(13) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
C3 C4 N1 108.1(12) . . ?
C3 C4 C5 128.1(13) . . ?
N1 C4 C5 123.7(11) . . ?
O1 C5 C6 126.4(12) . . ?
O1 C5 C4 113.6(10) . . ?
C6 C5 C4 120.0(12) . . ?
C5 C6 C7 126.1(12) . . ?
C5 C6 H6 116.9 . . ?
C7 C6 H6 116.9 . . ?
O2 C7 C6 126.0(11) . . ?
O2 C7 C8 115.4(11) . . ?
C6 C7 C8 118.6(12) . . ?
N2 C8 C9 109.3(10) . . ?
N2 C8 C7 120.8(11) . . ?
C9 C8 C7 129.9(12) . . ?
C8 C9 C10 106.5(11) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
C11 C10 C9 105.8(11) . . ?
C11 C10 H10A 127.1 . . ?
C9 C10 H10A 127.1 . . ?
N2 C11 C10 109.1(12) . . ?
N2 C11 H11A 125.4 . . ?
C10 C11 H11A 125.4 . . ?
N3 C12 C13 122.7(13) . . ?
N3 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 116.0(15) . . ?
C12 C13 H13 122.0 . . ?
C14 C13 H13 122.0 . . ?
C15 C14 C13 120.0(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.5(14) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 N3 119.4(13) . . ?
C15 C16 C17 128.0(13) . . ?
N3 C16 C17 112.6(13) . . ?
C18 C17 C22 118.4(14) . . ?
C18 C17 C16 126.5(14) . . ?
C22 C17 C16 115.0(12) . . ?
C19 C18 F2 117.1(12) . . ?
C19 C18 C17 123.8(15) . . ?
F2 C18 C17 119.0(15) . . ?
C18 C19 C20 117.3(13) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C19 C20 F1 118.9(12) . . ?
C19 C20 C21 124.3(13) . . ?
F1 C20 C21 116.8(13) . . ?
C22 C21 C20 116.5(12) . . ?
C22 C21 H21 121.8 . . ?
C20 C21 H21 121.8 . . ?
C21 C22 C17 119.6(11) . . ?
C21 C22 Pt1 126.2(10) . . ?
C17 C22 Pt1 114.1(10) . . ?
N4 C23 C24 109.7(13) . . ?
N4 C23 H23 125.1 . . ?
C24 C23 H23 125.1 . . ?
C23 C24 C25 106.3(12) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
C26 C25 C24 107.6(13) . . ?
C26 C25 H25 126.2 . . ?
C24 C25 H25 126.2 . . ?
N4 C26 C25 109.1(12) . . ?
N4 C26 C27 122.7(10) . . ?
C25 C26 C27 128.0(13) . . ?
O3 C27 C28 125.3(12) . . ?
O3 C27 C26 114.0(10) . . ?
C28 C27 C26 120.7(12) . . ?
C29 C28 C27 128.5(12) . . ?
C29 C28 H28 115.7 . . ?
C27 C28 H28 115.7 . . ?
O4 C29 C28 124.7(11) . . ?
O4 C29 C30 114.1(12) . . ?
C28 C29 C30 121.1(12) . . ?
N5 C30 C31 109.1(10) . . ?
N5 C30 C29 121.9(11) . . ?
C31 C30 C29 129.0(12) . . ?
C30 C31 C32 106.5(11) . . ?
C30 C31 H31 126.8 . . ?
C32 C31 H31 126.8 . . ?
C33 C32 C31 105.5(11) . . ?
C33 C32 H32 127.3 . . ?
C31 C32 H32 127.3 . . ?
N5 C33 C32 109.0(12) . . ?
N5 C33 H33 125.5 . . ?
C32 C33 H33 125.5 . . ?
N6 C34 C35 122.3(12) . . ?
N6 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 116.6(14) . . ?
C36 C35 H35 121.7 . . ?
C34 C35 H35 121.7 . . ?
C37 C36 C35 120.5(15) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 121.1(15) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 N6 119.8(14) . . ?
C37 C38 C39 128.3(14) . . ?
N6 C38 C39 111.8(13) . . ?
C40 C39 C44 118.1(14) . . ?
C40 C39 C38 126.5(15) . . ?
C44 C39 C38 115.3(12) . . ?
C41 C40 F4 117.5(13) . . ?
C41 C40 C39 123.8(16) . . ?
F4 C40 C39 118.7(15) . . ?
C40 C41 C42 117.0(13) . . ?
C40 C41 H41 121.5 . . ?
C42 C41 H41 121.5 . . ?
C41 C42 F3 118.3(12) . . ?
C41 C42 C43 124.3(14) . . ?
F3 C42 C43 117.4(14) . . ?
C44 C43 C42 116.3(13) . . ?
C44 C43 H43 121.9 . . ?
C42 C43 H43 121.9 . . ?
C43 C44 C39 120.5(11) . . ?
C43 C44 Pt2 125.8(10) . . ?
C39 C44 Pt2 113.7(10) . . ?
C46 C45 N7 107.9(12) . . ?
C46 C45 H45 126.1 . . ?
N7 C45 H45 126.1 . . ?
C45 C46 C47 107.2(12) . . ?
C45 C46 H46 126.4 . . ?
C47 C46 H46 126.4 . . ?
C48 C47 C46 108.2(12) . . ?
C48 C47 H47 125.9 . . ?
C46 C47 H47 125.9 . . ?
N7 C48 C47 106.4(12) . . ?
N7 C48 C49 123.2(11) . . ?
C47 C48 C49 130.2(12) . . ?
O5 C49 C50 127.4(13) . . ?
O5 C49 C48 111.9(10) . . ?
C50 C49 C48 120.7(12) . . ?
C49 C50 C51 126.3(12) . . ?
C49 C50 H50 116.9 . . ?
C51 C50 H50 116.9 . . ?
O6 C51 C50 126.6(10) . . ?
O6 C51 C52 116.6(11) . . ?
C50 C51 C52 116.9(11) . . ?
N8 C52 C53 108.0(10) . . ?
N8 C52 C51 120.1(11) . . ?
C53 C52 C51 131.8(12) . . ?
C52 C53 C54 106.4(12) . . ?
C52 C53 H53 126.8 . . ?
C54 C53 H53 126.8 . . ?
C55 C54 C53 109.1(13) . . ?
C55 C54 H54 125.5 . . ?
C53 C54 H54 125.5 . . ?
C54 C55 N8 107.3(11) . . ?
C54 C55 H55 126.4 . . ?
N8 C55 H55 126.4 . . ?
N9 C56 C57 124.4(13) . . ?
N9 C56 H56 117.8 . . ?
C57 C56 H56 117.8 . . ?
C58 C57 C56 118.4(13) . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C57 C58 C59 119.2(15) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C58 C59 C60 119.4(14) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
N9 C60 C59 120.2(13) . . ?
N9 C60 C61 112.3(12) . . ?
C59 C60 C61 127.4(12) . . ?
C62 C61 C60 127.3(14) . . ?
C62 C61 C66 116.8(13) . . ?
C60 C61 C66 115.9(11) . . ?
F6 C62 C61 119.5(14) . . ?
F6 C62 C63 115.9(12) . . ?
C61 C62 C63 124.6(15) . . ?
C64 C63 C62 115.2(12) . . ?
C64 C63 H63 122.4 . . ?
C62 C63 H63 122.4 . . ?
C63 C64 C65 126.6(13) . . ?
C63 C64 F5 115.7(11) . . ?
C65 C64 F5 117.6(13) . . ?
C64 C65 C66 116.4(14) . . ?
C64 C65 H65 121.8 . . ?
C66 C65 H65 121.8 . . ?
C65 C66 C61 120.4(12) . . ?
C65 C66 Pt3 127.7(11) . . ?
C61 C66 Pt3 111.9(9) . . ?
C68 C67 N10 107.9(13) . . ?
C68 C67 H67 126.0 . . ?
N10 C67 H67 126.0 . . ?
C67 C68 C69 108.5(14) . . ?
C67 C68 H68 125.8 . . ?
C69 C68 H68 125.8 . . ?
C70 C69 C68 107.1(14) . . ?
C70 C69 H69 126.4 . . ?
C68 C69 H69 126.4 . . ?
N10 C70 C69 106.8(12) . . ?
N10 C70 C71 125.3(11) . . ?
C69 C70 C71 127.9(13) . . ?
O7 C71 C72 126.6(12) . . ?
O7 C71 C70 113.4(11) . . ?
C72 C71 C70 120.0(12) . . ?
C71 C72 C73 125.4(12) . . ?
C71 C72 H72 117.3 . . ?
C73 C72 H72 117.3 . . ?
O8 C73 C72 125.9(10) . . ?
O8 C73 C74 116.3(10) . . ?
C72 C73 C74 117.7(11) . . ?
N11 C74 C75 106.9(10) . . ?
N11 C74 C73 120.8(11) . . ?
C75 C74 C73 132.3(12) . . ?
C74 C75 C76 107.2(12) . . ?
C74 C75 H75 126.4 . . ?
C76 C75 H75 126.4 . . ?
C77 C76 C75 108.7(12) . . ?
C77 C76 H76 125.7 . . ?
C75 C76 H76 125.7 . . ?
N11 C77 C76 106.8(11) . . ?
N11 C77 H77 126.6 . . ?
C76 C77 H77 126.6 . . ?
N12 C78 C79 120.9(13) . . ?
N12 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
C78 C79 C80 119.3(13) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C81 C80 C79 118.6(14) . . ?
C81 C80 H80 120.7 . . ?
C79 C80 H80 120.7 . . ?
C82 C81 C80 121.4(15) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C81 C82 N12 118.6(14) . . ?
C81 C82 C83 128.2(14) . . ?
N12 C82 C83 113.2(13) . . ?
C84 C83 C88 118.3(14) . . ?
C84 C83 C82 126.6(14) . . ?
C88 C83 C82 115.1(12) . . ?
F8 C84 C85 117.3(14) . . ?
F8 C84 C83 119.3(14) . . ?
C85 C84 C83 123.3(16) . . ?
C86 C85 C84 115.9(14) . . ?
C86 C85 H85 122.0 . . ?
C84 C85 H85 122.0 . . ?
C85 C86 C87 123.2(14) . . ?
C85 C86 F7 116.5(14) . . ?
C87 C86 F7 120.3(14) . . ?
C86 C87 C88 120.7(13) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 H87 119.6 . . ?
C87 C88 C83 118.3(12) . . ?
C87 C88 Pt4 127.5(12) . . ?
C83 C88 Pt4 114.2(10) . . ?
C90 C89 N13 116.3(10) . . ?
C90 C89 H89A 108.2 . . ?
N13 C89 H89A 108.2 . . ?
C90 C89 H89B 108.2 . . ?
N13 C89 H89B 108.2 . . ?
H89A C89 H89B 107.4 . . ?
C91 C90 C89 110.8(11) . . ?
C91 C90 H90A 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
C90 C91 C92 109.9(13) . . ?
C90 C91 H91A 109.7 . . ?
C92 C91 H91A 109.7 . . ?
C90 C91 H91B 109.7 . . ?
C92 C91 H91B 109.7 . . ?
H91A C91 H91B 108.2 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N13 C93 C94 115.3(9) . . ?
N13 C93 H93A 108.4 . . ?
C94 C93 H93A 108.4 . . ?
N13 C93 H93B 108.4 . . ?
C94 C93 H93B 108.4 . . ?
H93A C93 H93B 107.5 . . ?
C93 C94 C95 108.2(10) . . ?
C93 C94 H94A 110.1 . . ?
C95 C94 H94A 110.1 . . ?
C93 C94 H94B 110.1 . . ?
C95 C94 H94B 110.1 . . ?
H94A C94 H94B 108.4 . . ?
C96 C95 C94 110.2(12) . . ?
C96 C95 H95A 109.6 . . ?
C94 C95 H95A 109.6 . . ?
C96 C95 H95B 109.6 . . ?
C94 C95 H95B 109.6 . . ?
H95A C95 H95B 108.1 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N13 C97 C98 116.1(10) . . ?
N13 C97 H97A 108.3 . . ?
C98 C97 H97A 108.3 . . ?
N13 C97 H97B 108.3 . . ?
C98 C97 H97B 108.3 . . ?
H97A C97 H97B 107.4 . . ?
C97 C98 C99 109.4(11) . . ?
C97 C98 H98A 109.8 . . ?
C99 C98 H98A 109.8 . . ?
C97 C98 H98B 109.8 . . ?
C99 C98 H98B 109.8 . . ?
H98A C98 H98B 108.2 . . ?
C98 C99 C100 112.9(11) . . ?
C98 C99 H99A 109.0 . . ?
C100 C99 H99A 109.0 . . ?
C98 C99 H99B 109.0 . . ?
C100 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C102 C101 N13 116.2(10) . . ?
C102 C101 H10E 108.2 . . ?
N13 C101 H10E 108.2 . . ?
C102 C101 H10F 108.2 . . ?
N13 C101 H10F 108.2 . . ?
H10E C101 H10F 107.4 . . ?
C101 C102 C103 110.6(11) . . ?
C101 C102 H10G 109.5 . . ?
C103 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
C103 C102 H10H 109.5 . . ?
H10G C102 H10H 108.1 . . ?
C104 C103 C102 114.0(14) . . ?
C104 C103 H10I 108.7 . . ?
C102 C103 H10I 108.7 . . ?
C104 C103 H10J 108.7 . . ?
C102 C103 H10J 108.7 . . ?
H10I C103 H10J 107.6 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C103 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
N14 C105 C106 115.3(9) . . ?
N14 C105 H10N 108.4 . . ?
C106 C105 H10N 108.4 . . ?
N14 C105 H10O 108.4 . . ?
C106 C105 H10O 108.4 . . ?
H10N C105 H10O 107.5 . . ?
C105 C106 C107 108.9(10) . . ?
C105 C106 H10P 109.9 . . ?
C107 C106 H10P 109.9 . . ?
C105 C106 H10Q 109.9 . . ?
C107 C106 H10Q 109.9 . . ?
H10P C106 H10Q 108.3 . . ?
C108 C107 C106 112.2(11) . . ?
C108 C107 H10R 109.2 . . ?
C106 C107 H10R 109.2 . . ?
C108 C107 H10S 109.2 . . ?
C106 C107 H10S 109.2 . . ?
H10R C107 H10S 107.9 . . ?
C107 C108 H10T 109.5 . . ?
C107 C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C107 C108 H10V 109.5 . . ?
H10T C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
N14 C109 C110 114.7(10) . . ?
N14 C109 H10W 108.6 . . ?
C110 C109 H10W 108.6 . . ?
N14 C109 H10X 108.6 . . ?
C110 C109 H10X 108.6 . . ?
H10W C109 H10X 107.6 . . ?
C109 C110 C111 110.7(11) . . ?
C109 C110 H11B 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
C111 C110 H11C 109.5 . . ?
H11B C110 H11C 108.1 . . ?
C112 C111 C110 113.6(14) . . ?
C112 C111 H11D 108.8 . . ?
C110 C111 H11D 108.8 . . ?
C112 C111 H11E 108.8 . . ?
C110 C111 H11E 108.8 . . ?
H11D C111 H11E 107.7 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
N14 C113 C114 115.0(9) . . ?
N14 C113 H11I 108.5 . . ?
C114 C113 H11I 108.5 . . ?
N14 C113 H11J 108.5 . . ?
C114 C113 H11J 108.5 . . ?
H11I C113 H11J 107.5 . . ?
C115 C114 C113 113.1(11) . . ?
C115 C114 H11K 109.0 . . ?
C113 C114 H11K 109.0 . . ?
C115 C114 H11L 109.0 . . ?
C113 C114 H11L 109.0 . . ?
H11K C114 H11L 107.8 . . ?
C114 C115 C116 112.3(13) . . ?
C114 C115 H11M 109.1 . . ?
C116 C115 H11M 109.1 . . ?
C114 C115 H11N 109.1 . . ?
C116 C115 H11N 109.1 . . ?
H11M C115 H11N 107.9 . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
N14 C117 C118 116.1(10) . . ?
N14 C117 H11R 108.3 . . ?
C118 C117 H11R 108.3 . . ?
N14 C117 H11S 108.3 . . ?
C118 C117 H11S 108.3 . . ?
H11R C117 H11S 107.4 . . ?
C119 C118 C117 109.2(10) . . ?
C119 C118 H11T 109.8 . . ?
C117 C118 H11T 109.8 . . ?
C119 C118 H11U 109.8 . . ?
C117 C118 H11U 109.8 . . ?
H11T C118 H11U 108.3 . . ?
C118 C119 C120 112.0(10) . . ?
C118 C119 H11V 109.2 . . ?
C120 C119 H11V 109.2 . . ?
C118 C119 H11W 109.2 . . ?
C120 C119 H11W 109.2 . . ?
H11V C119 H11W 107.9 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 N15 122.1(15) . . ?
C122 C121 H12D 106.8 . . ?
N15 C121 H12D 106.8 . . ?
C122 C121 H12E 106.8 . . ?
N15 C121 H12E 106.8 . . ?
H12D C121 H12E 106.6 . . ?
C123 C122 C121 113(2) . . ?
C123 C122 H12F 109.0 . . ?
C121 C122 H12F 109.0 . . ?
C123 C122 H12G 109.0 . . ?
C121 C122 H12G 109.0 . . ?
H12F C122 H12G 107.8 . . ?
C122 C123 C124 111.0(19) . . ?
C122 C123 H12H 109.4 . . ?
C124 C123 H12H 109.4 . . ?
C122 C123 H12I 109.4 . . ?
C124 C123 H12I 109.4 . . ?
H12H C123 H12I 108.0 . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
N15 C125 C126 114.8(11) . . ?
N15 C125 H12M 108.6 . . ?
C126 C125 H12M 108.6 . . ?
N15 C125 H12N 108.6 . . ?
C126 C125 H12N 108.6 . . ?
H12M C125 H12N 107.5 . . ?
C127 C126 C125 111.0(11) . . ?
C127 C126 H12O 109.4 . . ?
C125 C126 H12O 109.4 . . ?
C127 C126 H12P 109.4 . . ?
C125 C126 H12P 109.4 . . ?
H12O C126 H12P 108.0 . . ?
C128 C127 C126 113.6(15) . . ?
C128 C127 H12Q 108.9 . . ?
C126 C127 H12Q 108.9 . . ?
C128 C127 H12R 108.9 . . ?
C126 C127 H12R 108.9 . . ?
H12Q C127 H12R 107.7 . . ?
C127 C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C127 C128 H12U 109.5 . . ?
H12S C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
C130 C129 N15 116.0(10) . . ?
C130 C129 H12V 108.3 . . ?
N15 C129 H12V 108.3 . . ?
C130 C129 H12W 108.3 . . ?
N15 C129 H12W 108.3 . . ?
H12V C129 H12W 107.4 . . ?
C129 C130 C131 107.7(12) . . ?
C129 C130 H13A 110.2 . . ?
C131 C130 H13A 110.2 . . ?
C129 C130 H13B 110.2 . . ?
C131 C130 H13B 110.2 . . ?
H13A C130 H13B 108.5 . . ?
C132 C131 C130 112.7(13) . . ?
C132 C131 H13C 109.0 . . ?
C130 C131 H13C 109.0 . . ?
C132 C131 H13D 109.0 . . ?
C130 C131 H13D 109.0 . . ?
H13C C131 H13D 107.8 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13E C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C134 C133 N15 116.9(11) . . ?
C134 C133 H13H 108.1 . . ?
N15 C133 H13H 108.1 . . ?
C134 C133 H13I 108.1 . . ?
N15 C133 H13I 108.1 . . ?
H13H C133 H13I 107.3 . . ?
C133 C134 C135 109.3(11) . . ?
C133 C134 H13J 109.8 . . ?
C135 C134 H13J 109.8 . . ?
C133 C134 H13K 109.8 . . ?
C135 C134 H13K 109.8 . . ?
H13J C134 H13K 108.3 . . ?
C134 C135 C136 112.8(11) . . ?
C134 C135 H13L 109.0 . . ?
C136 C135 H13L 109.0 . . ?
C134 C135 H13M 109.0 . . ?
C136 C135 H13M 109.0 . . ?
H13L C135 H13M 107.8 . . ?
C135 C136 H13N 109.5 . . ?
C135 C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C135 C136 H13P 109.5 . . ?
H13N C136 H13P 109.5 . . ?
H13O C136 H13P 109.5 . . ?
C138 C137 N16 115.4(11) . . ?
C138 C137 H13Q 108.4 . . ?
N16 C137 H13Q 108.4 . . ?
C138 C137 H13R 108.4 . . ?
N16 C137 H13R 108.4 . . ?
H13Q C137 H13R 107.5 . . ?
C137 C138 C139 113.0(12) . . ?
C137 C138 H13S 109.0 . . ?
C139 C138 H13S 109.0 . . ?
C137 C138 H13T 109.0 . . ?
C139 C138 H13T 109.0 . . ?
H13S C138 H13T 107.8 . . ?
C138 C139 C140 108.0(12) . . ?
C138 C139 H13U 110.1 . . ?
C140 C139 H13U 110.1 . . ?
C138 C139 H13V 110.1 . . ?
C140 C139 H13V 110.1 . . ?
H13U C139 H13V 108.4 . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
N16 C141 C142 115.5(10) . . ?
N16 C141 H14D 108.4 . . ?
C142 C141 H14D 108.4 . . ?
N16 C141 H14E 108.4 . . ?
C142 C141 H14E 108.4 . . ?
H14D C141 H14E 107.5 . . ?
C141 C142 C143 108.9(10) . . ?
C141 C142 H14F 109.9 . . ?
C143 C142 H14F 109.9 . . ?
C141 C142 H14G 109.9 . . ?
C143 C142 H14G 109.9 . . ?
H14F C142 H14G 108.3 . . ?
C144 C143 C142 110.5(11) . . ?
C144 C143 H14H 109.5 . . ?
C142 C143 H14H 109.5 . . ?
C144 C143 H14I 109.5 . . ?
C142 C143 H14I 109.5 . . ?
H14H C143 H14I 108.1 . . ?
C143 C144 H14J 109.5 . . ?
C143 C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
C143 C144 H14L 109.5 . . ?
H14J C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
C146 C145 N16 115.3(11) . . ?
C146 C145 H14M 108.5 . . ?
N16 C145 H14M 108.5 . . ?
C146 C145 H14N 108.5 . . ?
N16 C145 H14N 108.5 . . ?
H14M C145 H14N 107.5 . . ?
C145 C146 C147 110.1(12) . . ?
C145 C146 H14O 109.6 . . ?
C147 C146 H14O 109.6 . . ?
C145 C146 H14P 109.6 . . ?
C147 C146 H14P 109.6 . . ?
H14O C146 H14P 108.2 . . ?
C146 C147 C148 113.2(13) . . ?
C146 C147 H14Q 108.9 . . ?
C148 C147 H14Q 108.9 . . ?
C146 C147 H14R 108.9 . . ?
C148 C147 H14R 108.9 . . ?
H14Q C147 H14R 107.8 . . ?
C147 C148 H14S 109.5 . . ?
C147 C148 H14T 109.5 . . ?
H14S C148 H14T 109.5 . . ?
C147 C148 H14U 109.5 . . ?
H14S C148 H14U 109.5 . . ?
H14T C148 H14U 109.5 . . ?
C150 C149 N16 116.6(11) . . ?
C150 C149 H14V 108.1 . . ?
N16 C149 H14V 108.1 . . ?
C150 C149 H14W 108.1 . . ?
N16 C149 H14W 108.1 . . ?
H14V C149 H14W 107.3 . . ?
C149 C150 C151 111.0(12) . . ?
C149 C150 H15A 109.4 . . ?
C151 C150 H15A 109.4 . . ?
C149 C150 H15B 109.4 . . ?
C151 C150 H15B 109.4 . . ?
H15A C150 H15B 108.0 . . ?
C152 C151 C150 112.5(16) . . ?
C152 C151 H15C 109.1 . . ?
C150 C151 H15C 109.1 . . ?
C152 C151 H15D 109.1 . . ?
C150 C151 H15D 109.1 . . ?
H15C C151 H15D 107.8 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
C154 C153 Cl5 107.7(11) . . ?
C154 C153 H15H 110.2 . . ?
Cl5 C153 H15H 110.2 . . ?
C154 C153 H15I 110.2 . . ?
Cl5 C153 H15I 110.2 . . ?
H15H C153 H15I 108.5 . . ?
C153 C154 Cl6 110.3(11) . . ?
C153 C154 H15J 109.6 . . ?
Cl6 C154 H15J 109.6 . . ?
C153 C154 H15K 109.6 . . ?
Cl6 C154 H15K 109.6 . . ?
H15J C154 H15K 108.1 . . ?
Cl7 C155 C156 113.9(15) . . ?
Cl7 C155 H15L 108.8 . . ?
C156 C155 H15L 108.8 . . ?
Cl7 C155 H15M 108.8 . . ?
C156 C155 H15M 108.8 . . ?
H15L C155 H15M 107.7 . . ?
Cl8 C156 C155 105.1(14) . . ?
Cl8 C156 H15N 110.7 . . ?
C155 C156 H15N 110.7 . . ?
Cl8 C156 H15O 110.7 . . ?
C155 C156 H15O 110.7 . . ?
H15N C156 H15O 108.8 . . ?
C158 C157 Cl9 106.5(12) . . ?
C158 C157 H15P 110.4 . . ?
Cl9 C157 H15P 110.4 . . ?
C158 C157 H15Q 110.4 . . ?
Cl9 C157 H15Q 110.4 . . ?
H15P C157 H15Q 108.6 . . ?
C157 C158 Cl10 109.6(12) . . ?
C157 C158 H15R 109.8 . . ?
Cl10 C158 H15R 109.8 . . ?
C157 C158 H15S 109.8 . . ?
Cl10 C158 H15S 109.8 . . ?
H15R C158 H15S 108.2 . . ?
C160 C159 Cl11 111.9(11) . . ?
C160 C159 H15T 109.2 . . ?
Cl11 C159 H15T 109.2 . . ?
C160 C159 H15U 109.2 . . ?
Cl11 C159 H15U 109.2 . . ?
H15T C159 H15U 107.9 . . ?
C159 C160 Cl12 111.2(11) . . ?
C159 C160 H16A 109.4 . . ?
Cl12 C160 H16A 109.4 . . ?
C159 C160 H16B 109.4 . . ?
Cl12 C160 H16B 109.4 . . ?
H16A C160 H16B 108.0 . . ?

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 -0.8(14) . . . . ?
N1 C1 C2 C3 -0.6(16) . . . . ?
C1 C2 C3 C4 1.8(18) . . . . ?
C2 C3 C4 N1 -2.2(16) . . . . ?
C2 C3 C4 C5 -178.0(13) . . . . ?
C1 N1 C4 C3 1.9(14) . . . . ?
C1 N1 C4 C5 177.9(11) . . . . ?
Pt1 O1 C5 C6 -9.7(17) . . . . ?
Pt1 O1 C5 C4 172.3(8) . . . . ?
C3 C4 C5 O1 -6.0(19) . . . . ?
N1 C4 C5 O1 178.8(11) . . . . ?
C3 C4 C5 C6 175.8(13) . . . . ?
N1 C4 C5 C6 0.7(18) . . . . ?
O1 C5 C6 C7 2.8(19) . . . . ?
C4 C5 C6 C7 -179.3(11) . . . . ?
Pt1 O2 C7 C6 -1.1(15) . . . . ?
Pt1 O2 C7 C8 179.5(7) . . . . ?
C5 C6 C7 O2 3.1(18) . . . . ?
C5 C6 C7 C8 -177.5(11) . . . . ?
C11 N2 C8 C9 2.2(14) . . . . ?
C11 N2 C8 C7 179.9(11) . . . . ?
O2 C7 C8 N2 5.5(16) . . . . ?
C6 C7 C8 N2 -174.0(10) . . . . ?
O2 C7 C8 C9 -177.4(12) . . . . ?
C6 C7 C8 C9 3.1(19) . . . . ?
N2 C8 C9 C10 -1.5(14) . . . . ?
C7 C8 C9 C10 -178.9(12) . . . . ?
C8 C9 C10 C11 0.3(14) . . . . ?
C8 N2 C11 C10 -2.0(14) . . . . ?
C9 C10 C11 N2 1.0(15) . . . . ?
C16 N3 C12 C13 -1.0(19) . . . . ?
Pt1 N3 C12 C13 -177.7(10) . . . . ?
N3 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 N3 -4(2) . . . . ?
C14 C15 C16 C17 177.2(14) . . . . ?
C12 N3 C16 C15 2.9(18) . . . . ?
Pt1 N3 C16 C15 179.9(10) . . . . ?
C12 N3 C16 C17 -178.5(11) . . . . ?
Pt1 N3 C16 C17 -1.6(14) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
N3 C16 C17 C18 -177.5(13) . . . . ?
C15 C16 C17 C22 -176.9(13) . . . . ?
N3 C16 C17 C22 4.7(17) . . . . ?
C22 C17 C18 C19 1(2) . . . . ?
C16 C17 C18 C19 -176.8(14) . . . . ?
C22 C17 C18 F2 -179.6(13) . . . . ?
C16 C17 C18 F2 3(2) . . . . ?
F2 C18 C19 C20 178.8(13) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 F1 -178.2(13) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
F1 C20 C21 C22 177.8(12) . . . . ?
C20 C21 C22 C17 2.3(19) . . . . ?
C20 C21 C22 Pt1 -174.9(10) . . . . ?
C18 C17 C22 C21 -1(2) . . . . ?
C16 C17 C22 C21 176.8(12) . . . . ?
C18 C17 C22 Pt1 176.3(11) . . . . ?
C16 C17 C22 Pt1 -5.7(16) . . . . ?
C26 N4 C23 C24 -0.6(14) . . . . ?
N4 C23 C24 C25 0.1(16) . . . . ?
C23 C24 C25 C26 0.5(17) . . . . ?
C23 N4 C26 C25 0.9(14) . . . . ?
C23 N4 C26 C27 175.8(11) . . . . ?
C24 C25 C26 N4 -0.9(16) . . . . ?
C24 C25 C26 C27 -175.4(13) . . . . ?
Pt2 O3 C27 C28 -13.8(17) . . . . ?
Pt2 O3 C27 C26 165.6(8) . . . . ?
N4 C26 C27 O3 -177.5(11) . . . . ?
C25 C26 C27 O3 -4(2) . . . . ?
N4 C26 C27 C28 1.9(19) . . . . ?
C25 C26 C27 C28 175.8(12) . . . . ?
O3 C27 C28 C29 1(2) . . . . ?
C26 C27 C28 C29 -178.5(12) . . . . ?
Pt2 O4 C29 C28 1.4(17) . . . . ?
Pt2 O4 C29 C30 178.6(7) . . . . ?
C27 C28 C29 O4 6(2) . . . . ?
C27 C28 C29 C30 -171.2(11) . . . . ?
C33 N5 C30 C31 3.3(14) . . . . ?
C33 N5 C30 C29 -178.8(11) . . . . ?
O4 C29 C30 N5 7.5(16) . . . . ?
C28 C29 C30 N5 -175.1(11) . . . . ?
O4 C29 C30 C31 -175.1(11) . . . . ?
C28 C29 C30 C31 2.3(19) . . . . ?
N5 C30 C31 C32 -2.4(14) . . . . ?
C29 C30 C31 C32 180.0(12) . . . . ?
C30 C31 C32 C33 0.6(14) . . . . ?
C30 N5 C33 C32 -2.9(15) . . . . ?
C31 C32 C33 N5 1.4(15) . . . . ?
C38 N6 C34 C35 1.4(19) . . . . ?
Pt2 N6 C34 C35 -175.8(10) . . . . ?
N6 C34 C35 C36 0(2) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C38 6(2) . . . . ?
C36 C37 C38 N6 -5(2) . . . . ?
C36 C37 C38 C39 178.0(15) . . . . ?
C34 N6 C38 C37 1.4(19) . . . . ?
Pt2 N6 C38 C37 178.8(11) . . . . ?
C34 N6 C38 C39 178.7(11) . . . . ?
Pt2 N6 C38 C39 -3.9(14) . . . . ?
C37 C38 C39 C40 -3(3) . . . . ?
N6 C38 C39 C40 -179.8(15) . . . . ?
C37 C38 C39 C44 -179.1(14) . . . . ?
N6 C38 C39 C44 3.9(17) . . . . ?
C44 C39 C40 C41 -3(3) . . . . ?
C38 C39 C40 C41 -179.2(16) . . . . ?
C44 C39 C40 F4 179.2(14) . . . . ?
C38 C39 C40 F4 3(3) . . . . ?
F4 C40 C41 C42 179.0(15) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 F3 -178.4(15) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
F3 C42 C43 C44 178.5(11) . . . . ?
C42 C43 C44 C39 -1.2(18) . . . . ?
C42 C43 C44 Pt2 -179.2(10) . . . . ?
C40 C39 C44 C43 3(2) . . . . ?
C38 C39 C44 C43 179.6(12) . . . . ?
C40 C39 C44 Pt2 -178.8(12) . . . . ?
C38 C39 C44 Pt2 -2.2(15) . . . . ?
C48 N7 C45 C46 0.1(14) . . . . ?
N7 C45 C46 C47 -1.1(15) . . . . ?
C45 C46 C47 C48 1.7(15) . . . . ?
C45 N7 C48 C47 0.9(14) . . . . ?
C45 N7 C48 C49 -176.1(11) . . . . ?
C46 C47 C48 N7 -1.6(15) . . . . ?
C46 C47 C48 C49 175.1(13) . . . . ?
Pt3 O5 C49 C50 13.5(17) . . . . ?
Pt3 O5 C49 C48 -166.1(8) . . . . ?
N7 C48 C49 O5 177.3(11) . . . . ?
C47 C48 C49 O5 1.1(19) . . . . ?
N7 C48 C49 C50 -2.4(19) . . . . ?
C47 C48 C49 C50 -178.6(12) . . . . ?
O5 C49 C50 C51 -2(2) . . . . ?
C48 C49 C50 C51 178.0(11) . . . . ?
Pt3 O6 C51 C50 1.8(17) . . . . ?
Pt3 O6 C51 C52 -177.7(7) . . . . ?
C49 C50 C51 O6 -7(2) . . . . ?
C49 C50 C51 C52 172.2(11) . . . . ?
C55 N8 C52 C53 1.2(14) . . . . ?
C55 N8 C52 C51 179.8(11) . . . . ?
O6 C51 C52 N8 -5.2(16) . . . . ?
C50 C51 C52 N8 175.3(10) . . . . ?
O6 C51 C52 C53 173.1(13) . . . . ?
C50 C51 C52 C53 -6(2) . . . . ?
N8 C52 C53 C54 -0.6(15) . . . . ?
C51 C52 C53 C54 -179.0(13) . . . . ?
C52 C53 C54 C55 -0.2(16) . . . . ?
C53 C54 C55 N8 0.9(15) . . . . ?
C52 N8 C55 C54 -1.3(14) . . . . ?
C60 N9 C56 C57 -0.9(18) . . . . ?
Pt3 N9 C56 C57 175.9(9) . . . . ?
N9 C56 C57 C58 1.9(19) . . . . ?
C56 C57 C58 C59 -4(2) . . . . ?
C57 C58 C59 C60 5(2) . . . . ?
C56 N9 C60 C59 1.8(19) . . . . ?
Pt3 N9 C60 C59 -175.2(11) . . . . ?
C56 N9 C60 C61 178.2(11) . . . . ?
Pt3 N9 C60 C61 1.1(14) . . . . ?
C58 C59 C60 N9 -4(2) . . . . ?
C58 C59 C60 C61 -179.5(14) . . . . ?
N9 C60 C61 C62 178.7(14) . . . . ?
C59 C60 C61 C62 -5(2) . . . . ?
N9 C60 C61 C66 -1.9(17) . . . . ?
C59 C60 C61 C66 174.1(15) . . . . ?
C60 C61 C62 F6 -1(2) . . . . ?
C66 C61 C62 F6 179.3(13) . . . . ?
C60 C61 C62 C63 178.7(14) . . . . ?
C66 C61 C62 C63 -1(2) . . . . ?
F6 C62 C63 C64 -179.1(13) . . . . ?
C61 C62 C63 C64 1(2) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C62 C63 C64 F5 177.6(12) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
F5 C64 C65 C66 -177.5(11) . . . . ?
C64 C65 C66 C61 -0.9(19) . . . . ?
C64 C65 C66 Pt3 178.4(10) . . . . ?
C62 C61 C66 C65 0.7(19) . . . . ?
C60 C61 C66 C65 -178.7(12) . . . . ?
C62 C61 C66 Pt3 -178.7(11) . . . . ?
C60 C61 C66 Pt3 1.8(15) . . . . ?
C70 N10 C67 C68 -0.6(15) . . . . ?
N10 C67 C68 C69 0.5(17) . . . . ?
C67 C68 C69 C70 -0.3(19) . . . . ?
C67 N10 C70 C69 0.3(15) . . . . ?
C67 N10 C70 C71 -178.2(12) . . . . ?
C68 C69 C70 N10 0.0(17) . . . . ?
C68 C69 C70 C71 178.5(14) . . . . ?
Pt4 O7 C71 C72 3.8(19) . . . . ?
Pt4 O7 C71 C70 -173.0(8) . . . . ?
N10 C70 C71 O7 174.2(12) . . . . ?
C69 C70 C71 O7 -4(2) . . . . ?
N10 C70 C71 C72 -3(2) . . . . ?
C69 C70 C71 C72 178.9(14) . . . . ?
O7 C71 C72 C73 5(2) . . . . ?
C70 C71 C72 C73 -178.8(12) . . . . ?
Pt4 O8 C73 C72 5.2(16) . . . . ?
Pt4 O8 C73 C74 -179.5(7) . . . . ?
C71 C72 C73 O8 -9.5(19) . . . . ?
C71 C72 C73 C74 175.2(11) . . . . ?
C77 N11 C74 C75 1.4(14) . . . . ?
C77 N11 C74 C73 178.5(11) . . . . ?
O8 C73 C74 N11 0.0(16) . . . . ?
C72 C73 C74 N11 175.7(10) . . . . ?
O8 C73 C74 C75 176.3(13) . . . . ?
C72 C73 C74 C75 -8(2) . . . . ?
N11 C74 C75 C76 -1.2(14) . . . . ?
C73 C74 C75 C76 -177.9(13) . . . . ?
C74 C75 C76 C77 0.6(16) . . . . ?
C74 N11 C77 C76 -1.0(14) . . . . ?
C75 C76 C77 N11 0.2(15) . . . . ?
C82 N12 C78 C79 1.2(18) . . . . ?
Pt4 N12 C78 C79 177.3(9) . . . . ?
N12 C78 C79 C80 0.4(18) . . . . ?
C78 C79 C80 C81 -3(2) . . . . ?
C79 C80 C81 C82 4(2) . . . . ?
C80 C81 C82 N12 -2(2) . . . . ?
C80 C81 C82 C83 179.6(15) . . . . ?
C78 N12 C82 C81 0(2) . . . . ?
Pt4 N12 C82 C81 -176.5(12) . . . . ?
C78 N12 C82 C83 178.1(11) . . . . ?
Pt4 N12 C82 C83 1.7(15) . . . . ?
C81 C82 C83 C84 -6(3) . . . . ?
N12 C82 C83 C84 175.9(13) . . . . ?
C81 C82 C83 C88 176.5(15) . . . . ?
N12 C82 C83 C88 -1.5(18) . . . . ?
C88 C83 C84 F8 179.4(13) . . . . ?
C82 C83 C84 F8 2(2) . . . . ?
C88 C83 C84 C85 -3(2) . . . . ?
C82 C83 C84 C85 179.9(15) . . . . ?
F8 C84 C85 C86 180.0(14) . . . . ?
C83 C84 C85 C86 2(2) . . . . ?
C84 C85 C86 C87 -3(2) . . . . ?
C84 C85 C86 F7 176.5(14) . . . . ?
C85 C86 C87 C88 5(2) . . . . ?
F7 C86 C87 C88 -174.5(13) . . . . ?
C86 C87 C88 C83 -6(2) . . . . ?
C86 C87 C88 Pt4 176.1(11) . . . . ?
C84 C83 C88 C87 4(2) . . . . ?
C82 C83 C88 C87 -177.9(12) . . . . ?
C84 C83 C88 Pt4 -177.0(11) . . . . ?
C82 C83 C88 Pt4 0.6(15) . . . . ?
C97 N13 C89 C90 -168.7(12) . . . . ?
C93 N13 C89 C90 68.8(15) . . . . ?
C101 N13 C89 C90 -48.5(16) . . . . ?
N13 C89 C90 C91 -162.1(12) . . . . ?
C89 C90 C91 C92 76.4(15) . . . . ?
C97 N13 C93 C94 -54.6(14) . . . . ?
C101 N13 C93 C94 -175.6(11) . . . . ?
C89 N13 C93 C94 65.6(13) . . . . ?
N13 C93 C94 C95 -179.1(11) . . . . ?
C93 C94 C95 C96 179.5(13) . . . . ?
C93 N13 C97 C98 -51.8(15) . . . . ?
C101 N13 C97 C98 67.7(14) . . . . ?
C89 N13 C97 C98 -172.2(12) . . . . ?
N13 C97 C98 C99 -165.9(12) . . . . ?
C97 C98 C99 C100 -176.0(13) . . . . ?
C97 N13 C101 C102 53.9(14) . . . . ?
C93 N13 C101 C102 176.4(12) . . . . ?
C89 N13 C101 C102 -65.4(15) . . . . ?
N13 C101 C102 C103 167.7(12) . . . . ?
C101 C102 C103 C104 -75.0(16) . . . . ?
C109 N14 C105 C106 -63.9(14) . . . . ?
C113 N14 C105 C106 174.6(11) . . . . ?
C117 N14 C105 C106 53.7(14) . . . . ?
N14 C105 C106 C107 164.9(11) . . . . ?
C105 C106 C107 C108 171.9(12) . . . . ?
C105 N14 C109 C110 -55.0(14) . . . . ?
C113 N14 C109 C110 64.8(14) . . . . ?
C117 N14 C109 C110 -174.5(11) . . . . ?
N14 C109 C110 C111 -166.6(12) . . . . ?
C109 C110 C111 C112 74.7(15) . . . . ?
C105 N14 C113 C114 174.0(12) . . . . ?
C109 N14 C113 C114 51.4(15) . . . . ?
C117 N14 C113 C114 -66.2(15) . . . . ?
N14 C113 C114 C115 161.7(12) . . . . ?
C113 C114 C115 C116 -72.7(17) . . . . ?
C105 N14 C117 C118 55.3(13) . . . . ?
C109 N14 C117 C118 176.5(11) . . . . ?
C113 N14 C117 C118 -63.3(13) . . . . ?
N14 C117 C118 C119 -178.9(11) . . . . ?
C117 C118 C119 C120 178.0(12) . . . . ?
C125 N15 C121 C122 43(3) . . . . ?
C133 N15 C121 C122 -76(2) . . . . ?
C129 N15 C121 C122 164.1(19) . . . . ?
N15 C121 C122 C123 84(3) . . . . ?
C121 C122 C123 C124 165.7(18) . . . . ?
C121 N15 C125 C126 61.3(18) . . . . ?
C133 N15 C125 C126 -175.6(12) . . . . ?
C129 N15 C125 C126 -56.8(15) . . . . ?
N15 C125 C126 C127 -167.3(13) . . . . ?
C125 C126 C127 C128 69.0(17) . . . . ?
C121 N15 C129 C130 176.9(15) . . . . ?
C125 N15 C129 C130 -61.4(17) . . . . ?
C133 N15 C129 C130 54.9(17) . . . . ?
N15 C129 C130 C131 166.5(13) . . . . ?
C129 C130 C131 C132 178.8(14) . . . . ?
C121 N15 C133 C134 -56.7(16) . . . . ?
C125 N15 C133 C134 -179.4(12) . . . . ?
C129 N15 C133 C134 61.1(15) . . . . ?
N15 C133 C134 C135 174.2(12) . . . . ?
C133 C134 C135 C136 -179.7(12) . . . . ?
C145 N16 C137 C138 -171.7(13) . . . . ?
C149 N16 C137 C138 -51.1(17) . . . . ?
C141 N16 C137 C138 66.0(16) . . . . ?
N16 C137 C138 C139 -172.1(14) . . . . ?
C137 C138 C139 C140 -178.9(14) . . . . ?
C145 N16 C141 C142 -55.5(15) . . . . ?
C149 N16 C141 C142 -175.9(12) . . . . ?
C137 N16 C141 C142 64.7(15) . . . . ?
N16 C141 C142 C143 -177.7(12) . . . . ?
C141 C142 C143 C144 178.9(12) . . . . ?
C149 N16 C145 C146 64.9(16) . . . . ?
C141 N16 C145 C146 -53.9(16) . . . . ?
C137 N16 C145 C146 -174.0(12) . . . . ?
N16 C145 C146 C147 -166.3(13) . . . . ?
C145 C146 C147 C148 179.7(14) . . . . ?
C145 N16 C149 C150 53.5(17) . . . . ?
C141 N16 C149 C150 175.4(14) . . . . ?
C137 N16 C149 C150 -66.5(16) . . . . ?
N16 C149 C150 C151 165.5(14) . . . . ?
C149 C150 C151 C152 -78.2(18) . . . . ?
Cl5 C153 C154 Cl6 -177.1(9) . . . . ?
Cl7 C155 C156 Cl8 -63.8(17) . . . . ?
Cl9 C157 C158 Cl10 178.1(9) . . . . ?
Cl11 C159 C160 Cl12 64.4(13) . . . . ?

_refine_diff_density_max         4.158
_refine_diff_density_min         -3.250
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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. 
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#######################################################################

data_kk-13-1
_database_code_depnum_ccdc_archive 'CCDC 2158673'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         'C24 H17 N3 O2 Pt, C16 H36 N, C2 H4 Cl2, Cl'
_chemical_formula_sum            'C42 H57 Cl3 N4 O2 Pt'
_chemical_formula_weight         951.35

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   17.716(8)
_cell_length_b                   17.001(7)
_cell_length_c                   27.332(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8233(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    8163
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.40
_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             3856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.644
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.931
_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            48242
_diffrn_reflns_av_unetI/netI     0.1330
_diffrn_reflns_av_R_equivalents  0.1578
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             6981
_reflns_number_gt                5138
_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)+(0.1669P)²+42.9172P] 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         6981
_refine_ls_number_parameters     492
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2688
_refine_ls_wR_factor_gt          0.2422
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_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 0.1944(7) 0.5571(9) 0.1928(5) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.1558 0.5724 0.1707 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2710(8) 0.5607(8) 0.1849(6) 0.054(4) Uani 1 1 d . . . . .
H2 H 0.2952 0.5803 0.1564 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3066(6) 0.5305(8) 0.2262(5) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.3595 0.5248 0.2307 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2523(6) 0.5107(7) 0.2587(5) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.2576(7) 0.4757(7) 0.3070(4) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.3241(6) 0.4498(7) 0.3230(5) 0.035(3) Uani 1 1 d . . . . .
H6 H 0.3657 0.4554 0.3013 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3394(6) 0.4148(6) 0.3689(4) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.4161(6) 0.3956(7) 0.3830(5) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.4400(7) 0.3530(8) 0.4221(5) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.4090 0.3278 0.4458 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5182(7) 0.3533(9) 0.4210(5) 0.053(4) Uani 1 1 d . . . . .
H10 H 0.5510 0.3306 0.4446 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5387(7) 0.3916(10) 0.3805(5) 0.053(4) Uani 1 1 d . . . . .
H11 H 0.5893 0.3996 0.3701 0.064 Uiso 1 1 calc R U . . .
C12 C 0.1647(6) 0.3809(7) 0.4635(4) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.2106(7) 0.3449(7) 0.4957(5) 0.042(3) Uani 1 1 d . . . . .
H13 H 0.2619 0.3366 0.4871 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1857(6) 0.3202(9) 0.5400(5) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.2204 0.2977 0.5625 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1109(8) 0.3270(9) 0.5527(5) 0.055(4) Uani 1 1 d . . . . .
H15 H 0.0941 0.3076 0.5835 0.066 Uiso 1 1 calc R U . . .
C16 C 0.0605(7) 0.3616(8) 0.5216(5) 0.049(3) Uani 1 1 d . . . . .
C17 C -0.0193(8) 0.3701(10) 0.5306(6) 0.063(4) Uani 1 1 d . . . . .
H17 H -0.0401 0.3513 0.5605 0.075 Uiso 1 1 calc R U . . .
C18 C -0.0653(8) 0.4046(10) 0.4969(6) 0.069(5) Uani 1 1 d . . . . .
H18 H -0.1175 0.4103 0.5038 0.083 Uiso 1 1 calc R U . . .
C19 C -0.0365(8) 0.4319(10) 0.4519(6) 0.061(4) Uani 1 1 d . . . . .
C20 C -0.0808(8) 0.4680(10) 0.4147(6) 0.065(4) Uani 1 1 d . . . . .
H20 H -0.1334 0.4761 0.4192 0.078 Uiso 1 1 calc R U . . .
C21 C -0.0468(7) 0.4903(9) 0.3734(5) 0.052(3) Uani 1 1 d . . . . .
H21 H -0.0755 0.5141 0.3480 0.062 Uiso 1 1 calc R U . . .
C22 C 0.0318(7) 0.4787(8) 0.3672(5) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.0550 0.4953 0.3376 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0413(6) 0.4236(8) 0.4434(5) 0.043(3) Uani 1 1 d . . . . .
C24 C 0.0884(6) 0.3876(7) 0.4774(4) 0.037(3) Uani 1 1 d . . . . .
N1 N 0.4789(5) 0.4163(6) 0.3574(4) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.4791 0.4424 0.3296 0.048 Uiso 1 1 calc R U . . .
N2 N 0.1849(5) 0.5277(6) 0.2380(4) 0.039(3) Uani 1 1 d . . . . .
H2A H 0.1409 0.5205 0.2521 0.047 Uiso 1 1 calc R U . . .
N3 N 0.0738(5) 0.4456(6) 0.4012(3) 0.033(2) Uani 1 1 d . . . . .
O1 O 0.2913(5) 0.4011(6) 0.4015(3) 0.0365(19) Uani 1 1 d . . . . .
O2 O 0.1934(4) 0.4706(5) 0.3293(3) 0.0332(18) Uani 1 1 d . . . . .
Pt1 Pt 0.18278(2) 0.42477(3) 0.39781(2) 0.0330(2) Uani 1 1 d . . . . .
N4 N 0.4233(7) 0.7442(6) 0.2965(4) 0.054(3) Uani 1 1 d . . . . .
C25 C 0.3664(9) 0.6812(8) 0.3156(6) 0.057(4) Uani 1 1 d . . . . .
H25 H 0.3337 0.6646 0.2880 0.068 Uiso 1 1 calc R U . . .
H25A H 0.3952 0.6344 0.3265 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3171(8) 0.7083(8) 0.3569(6) 0.055(4) Uani 1 1 d . . . . .
H26 H 0.3489 0.7218 0.3855 0.066 Uiso 1 1 calc R U . . .
H26A H 0.2893 0.7562 0.3469 0.066 Uiso 1 1 calc R U . . .
C27 C 0.2619(7) 0.6453(8) 0.3711(5) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.2297 0.6321 0.3426 0.059 Uiso 1 1 calc R U . . .
H27A H 0.2895 0.5973 0.3809 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2139(9) 0.6729(9) 0.4123(6) 0.058(4) Uani 1 1 d . . . . .
H28 H 0.2454 0.7000 0.4364 0.087 Uiso 1 1 calc R U . . .
H28A H 0.1892 0.6277 0.4277 0.087 Uiso 1 1 calc R U . . .
H28B H 0.1755 0.7092 0.3998 0.087 Uiso 1 1 calc R U . . .
C29 C 0.4733(9) 0.7048(8) 0.2600(6) 0.063(4) Uani 1 1 d . . . . .
H29 H 0.4419 0.6853 0.2326 0.075 Uiso 1 1 calc R U . . .
H29A H 0.4975 0.6588 0.2756 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5341(9) 0.7583(9) 0.2397(6) 0.067(4) Uani 1 1 d . . . . .
H30 H 0.5628 0.7823 0.2670 0.081 Uiso 1 1 calc R U . . .
H30A H 0.5106 0.8012 0.2205 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5886(9) 0.7111(9) 0.2065(6) 0.064(4) Uani 1 1 d . . . . .
H31 H 0.6288 0.7461 0.1939 0.077 Uiso 1 1 calc R U . . .
H31A H 0.6127 0.6685 0.2256 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5459(11) 0.6773(12) 0.1653(6) 0.086(6) Uani 1 1 d . . . . .
H32 H 0.5110 0.6371 0.1776 0.129 Uiso 1 1 calc R U . . .
H32A H 0.5810 0.6532 0.1420 0.129 Uiso 1 1 calc R U . . .
H32B H 0.5172 0.7189 0.1489 0.129 Uiso 1 1 calc R U . . .
C33 C 0.4702(9) 0.7731(9) 0.3394(6) 0.064(4) Uani 1 1 d . . . . .
H33 H 0.5021 0.8171 0.3278 0.076 Uiso 1 1 calc R U . . .
H33A H 0.4353 0.7947 0.3643 0.076 Uiso 1 1 calc R U . . .
C34 C 0.5204(9) 0.7142(11) 0.3642(6) 0.072(5) Uani 1 1 d . . . . .
H34 H 0.4904 0.6663 0.3711 0.086 Uiso 1 1 calc R U . . .
H34A H 0.5610 0.6992 0.3411 0.086 Uiso 1 1 calc R U . . .
C35 C 0.5559(12) 0.7408(18) 0.4106(9) 0.116(9) Uani 1 1 d . . . . .
H35 H 0.5834 0.7903 0.4037 0.139 Uiso 1 1 calc R U . . .
H35A H 0.5149 0.7536 0.4339 0.139 Uiso 1 1 calc R U . . .
C36 C 0.6066(12) 0.689(2) 0.4344(9) 0.139(11) Uani 1 1 d . . . . .
H36 H 0.5798 0.6405 0.4437 0.208 Uiso 1 1 calc R U . . .
H36A H 0.6269 0.7140 0.4638 0.208 Uiso 1 1 calc R U . . .
H36B H 0.6481 0.6754 0.4122 0.208 Uiso 1 1 calc R U . . .
C43 C 0.3858(17) 0.5218(14) 0.4943(10) 0.123(9) Uani 1 1 d . . . . .
H43 H 0.3942 0.4769 0.4718 0.147 Uiso 0.292(15) 1 calc R U P A 1
H43A H 0.4185 0.5152 0.5234 0.147 Uiso 0.292(15) 1 calc R U P A 1
H43B H 0.3952 0.4680 0.4818 0.147 Uiso 0.708(15) 1 calc R U P A 2
H43C H 0.4169 0.5285 0.5241 0.147 Uiso 0.708(15) 1 calc R U P A 2
C44 C 0.3085(18) 0.5268(15) 0.5081(13) 0.135(11) Uani 1 1 d . . . . .
H44 H 0.2802 0.4856 0.4902 0.162 Uiso 0.292(15) 1 calc R U P A 1
H44A H 0.2887 0.5783 0.4972 0.162 Uiso 0.292(15) 1 calc R U P A 1
H44B H 0.2949 0.4769 0.5246 0.162 Uiso 0.708(15) 1 calc R U P A 2
H44C H 0.2780 0.5298 0.4778 0.162 Uiso 0.708(15) 1 calc R U P A 2
Cl1 Cl 0.2908(11) 0.5175(15) 0.5644(7) 0.102(9) Uani 0.292(15) 1 d . . P A 1
Cl2 Cl 0.4076(14) 0.626(3) 0.4601(10) 0.102(11) Uani 0.292(15) 1 d . . P A 1
Cl3 Cl 0.4155(11) 0.5829(8) 0.4540(6) 0.115(5) Uani 0.708(15) 1 d . . P A 2
Cl4 Cl 0.2807(3) 0.6035(5) 0.5458(3) 0.086(3) Uani 0.708(15) 1 d . . P A 2
Cl5 Cl 0.50885(16) 0.4975(2) 0.25761(13) 0.0512(8) Uani 1 1 d . . . . .
C45 C 0.3839(12) 0.8137(11) 0.2761(7) 0.091(6) Uani 1 1 d D . . . .
H45 H 0.4205 0.8568 0.2707 0.109 Uiso 1 1 calc R U . . .
H46 H 0.3454 0.8324 0.2997 0.109 Uiso 1 1 calc R U . . .
C46 C 0.2304(15) 0.8089(15) 0.1727(9) 0.123(9) Uani 1 1 d D . . . .
H47 H 0.2697 0.8142 0.1477 0.184 Uiso 1 1 calc R U . . .
H48 H 0.1946 0.8525 0.1698 0.184 Uiso 1 1 calc R U . . .
H49 H 0.2037 0.7589 0.1681 0.184 Uiso 1 1 calc R U . . .
C47 C 0.2658(12) 0.8103(19) 0.2223(10) 0.152(10) Uani 1 1 d D U . . .
H50 H 0.2568 0.8633 0.2361 0.182 Uiso 1 1 calc R U . . .
H51 H 0.2373 0.7727 0.2429 0.182 Uiso 1 1 calc R U . . .
C48 C 0.3467(13) 0.7927(17) 0.2290(8) 0.140(10) Uani 1 1 d D U . . .
H52 H 0.3746 0.8197 0.2025 0.168 Uiso 1 1 calc R U . . .
H53 H 0.3535 0.7355 0.2240 0.168 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.341(18) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.352(17) . ?
C3 H3 0.9500 . ?
C4 N2 1.353(14) . ?
C4 C5 1.451(17) . ?
C5 O2 1.292(13) . ?
C5 C6 1.333(16) . ?
C6 C7 1.413(18) . ?
C6 H6 0.9500 . ?
C7 O1 1.254(15) . ?
C7 C8 1.450(16) . ?
C8 C9 1.360(18) . ?
C8 N1 1.360(16) . ?
C9 C10 1.385(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.33(2) . ?
C10 H10 0.9500 . ?
C11 N1 1.303(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.345(17) . ?
C12 C24 1.410(15) . ?
C12 Pt1 1.971(12) . ?
C13 C14 1.355(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.37(2) . ?
C15 H15 0.9500 . ?
C16 C24 1.376(18) . ?
C16 C17 1.444(18) . ?
C17 C18 1.36(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.41(2) . ?
C18 H18 0.9500 . ?
C19 C23 1.405(17) . ?
C19 C20 1.42(2) . ?
C20 C21 1.33(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(18) . ?
C21 H21 0.9500 . ?
C22 N3 1.315(16) . ?
C22 H22 0.9500 . ?
C23 N3 1.344(16) . ?
C23 C24 1.391(18) . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
N3 Pt1 1.965(9) . ?
O1 Pt1 1.967(9) . ?
O2 Pt1 2.037(8) . ?
N4 C45 1.48(2) . ?
N4 C29 1.492(16) . ?
N4 C33 1.52(2) . ?
N4 C25 1.561(18) . ?
C25 C26 1.503(19) . ?
C25 H25 0.9900 . ?
C25 H25A 0.9900 . ?
C26 C27 1.500(18) . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 C28 1.49(2) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.52(2) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.55(2) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 C32 1.47(2) . ?
C31 H31 0.9900 . ?
C31 H31A 0.9900 . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.50(2) . ?
C33 H33 0.9900 . ?
C33 H33A 0.9900 . ?
C34 C35 1.49(3) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.42(3) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C43 C44 1.42(4) . ?
C43 Cl3 1.60(3) . ?
C43 Cl2 2.04(5) . ?
C43 H43 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C44 Cl1 1.58(4) . ?
C44 Cl4 1.73(3) . ?
C44 H44 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C45 C48 1.491(10) . ?
C45 H45 0.9900 . ?
C45 H46 0.9900 . ?
C46 C47 1.493(10) . ?
C46 H47 0.9800 . ?
C46 H48 0.9800 . ?
C46 H49 0.9800 . ?
C47 C48 1.476(10) . ?
C47 H50 0.9900 . ?
C47 H51 0.9900 . ?
C48 H52 0.9900 . ?
C48 H53 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
N2 C1 C2 106.5(12) . . ?
N2 C1 H1 126.8 . . ?
C2 C1 H1 126.8 . . ?
C1 C2 C3 107.7(13) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C4 C3 C2 107.6(11) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 N2 107.4(11) . . ?
C3 C4 C5 130.9(10) . . ?
N2 C4 C5 121.7(10) . . ?
O2 C5 C6 127.1(11) . . ?
O2 C5 C4 113.5(10) . . ?
C6 C5 C4 119.3(11) . . ?
C5 C6 C7 126.8(11) . . ?
C5 C6 H6 116.6 . . ?
C7 C6 H6 116.6 . . ?
O1 C7 C6 125.3(11) . . ?
O1 C7 C8 113.9(11) . . ?
C6 C7 C8 120.7(11) . . ?
C9 C8 N1 106.7(10) . . ?
C9 C8 C7 128.4(12) . . ?
N1 C8 C7 124.8(11) . . ?
C8 C9 C10 106.9(13) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
C11 C10 C9 107.0(12) . . ?
C11 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
N1 C11 C10 109.7(12) . . ?
N1 C11 H11 125.1 . . ?
C10 C11 H11 125.1 . . ?
C13 C12 C24 116.1(11) . . ?
C13 C12 Pt1 132.1(9) . . ?
C24 C12 Pt1 111.8(9) . . ?
C12 C13 C14 121.9(12) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 120.9(13) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.5(14) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C24 116.8(12) . . ?
C15 C16 C17 125.1(13) . . ?
C24 C16 C17 118.0(13) . . ?
C18 C17 C16 120.8(13) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 121.1(13) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C23 C19 C18 117.7(14) . . ?
C23 C19 C20 117.8(14) . . ?
C18 C19 C20 124.5(13) . . ?
C21 C20 C19 118.6(13) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 120.3(14) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N3 C22 C21 122.1(13) . . ?
N3 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N3 C23 C24 116.1(10) . . ?
N3 C23 C19 122.3(13) . . ?
C24 C23 C19 121.5(13) . . ?
C16 C24 C23 120.8(11) . . ?
C16 C24 C12 123.7(12) . . ?
C23 C24 C12 115.5(11) . . ?
C11 N1 C8 109.4(11) . . ?
C11 N1 H1A 125.3 . . ?
C8 N1 H1A 125.3 . . ?
C1 N2 C4 110.8(10) . . ?
C1 N2 H2A 124.6 . . ?
C4 N2 H2A 124.6 . . ?
C22 N3 C23 118.9(10) . . ?
C22 N3 Pt1 126.8(9) . . ?
C23 N3 Pt1 114.3(8) . . ?
C7 O1 Pt1 126.1(8) . . ?
C5 O2 Pt1 122.6(7) . . ?
N3 Pt1 O1 174.3(4) . . ?
N3 Pt1 C12 82.3(4) . . ?
O1 Pt1 C12 92.0(4) . . ?
N3 Pt1 O2 93.7(3) . . ?
O1 Pt1 O2 92.0(3) . . ?
C12 Pt1 O2 175.9(4) . . ?
C45 N4 C29 112.8(12) . . ?
C45 N4 C33 106.9(12) . . ?
C29 N4 C33 109.7(12) . . ?
C45 N4 C25 111.6(13) . . ?
C29 N4 C25 107.4(10) . . ?
C33 N4 C25 108.4(11) . . ?
C26 C25 N4 114.6(10) . . ?
C26 C25 H25 108.6 . . ?
N4 C25 H25 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N4 C25 H25A 108.6 . . ?
H25 C25 H25A 107.6 . . ?
C27 C26 C25 110.7(11) . . ?
C27 C26 H26 109.5 . . ?
C25 C26 H26 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 108.1 . . ?
C28 C27 C26 110.0(11) . . ?
C28 C27 H27 109.7 . . ?
C26 C27 H27 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
H27 C27 H27A 108.2 . . ?
C27 C28 H28 109.5 . . ?
C27 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C29 C30 113.4(12) . . ?
N4 C29 H29 108.9 . . ?
C30 C29 H29 108.9 . . ?
N4 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
H29 C29 H29A 107.7 . . ?
C29 C30 C31 110.3(12) . . ?
C29 C30 H30 109.6 . . ?
C31 C30 H30 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
H30 C30 H30A 108.1 . . ?
C32 C31 C30 109.3(15) . . ?
C32 C31 H31 109.8 . . ?
C30 C31 H31 109.8 . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
H31 C31 H31A 108.3 . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C34 C33 N4 117.2(13) . . ?
C34 C33 H33 108.0 . . ?
N4 C33 H33 108.0 . . ?
C34 C33 H33A 108.0 . . ?
N4 C33 H33A 108.0 . . ?
H33 C33 H33A 107.2 . . ?
C35 C34 C33 115.6(17) . . ?
C35 C34 H34 108.4 . . ?
C33 C34 H34 108.4 . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34A 108.4 . . ?
H34 C34 H34A 107.4 . . ?
C36 C35 C34 118(2) . . ?
C36 C35 H35 107.8 . . ?
C34 C35 H35 107.8 . . ?
C36 C35 H35A 107.8 . . ?
C34 C35 H35A 107.8 . . ?
H35 C35 H35A 107.2 . . ?
C35 C36 H36 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C44 C43 Cl3 117(2) . . ?
C44 C43 Cl2 105(2) . . ?
C44 C43 H43 110.8 . . ?
Cl2 C43 H43 110.8 . . ?
C44 C43 H43A 110.8 . . ?
Cl2 C43 H43A 110.8 . . ?
H43 C43 H43A 108.9 . . ?
C44 C43 H43B 108.0 . . ?
Cl3 C43 H43B 108.0 . . ?
C44 C43 H43C 108.0 . . ?
Cl3 C43 H43C 108.0 . . ?
H43B C43 H43C 107.2 . . ?
C43 C44 Cl1 116(3) . . ?
C43 C44 Cl4 118(2) . . ?
C43 C44 H44 108.2 . . ?
Cl1 C44 H44 108.2 . . ?
C43 C44 H44A 108.2 . . ?
Cl1 C44 H44A 108.2 . . ?
H44 C44 H44A 107.3 . . ?
C43 C44 H44B 107.7 . . ?
Cl4 C44 H44B 107.7 . . ?
C43 C44 H44C 107.7 . . ?
Cl4 C44 H44C 107.7 . . ?
H44B C44 H44C 107.1 . . ?
N4 C45 C48 110.0(16) . . ?
N4 C45 H45 109.7 . . ?
C48 C45 H45 109.7 . . ?
N4 C45 H46 109.7 . . ?
C48 C45 H46 109.7 . . ?
H45 C45 H46 108.2 . . ?
C47 C46 H47 109.5 . . ?
C47 C46 H48 109.5 . . ?
H47 C46 H48 109.5 . . ?
C47 C46 H49 109.5 . . ?
H47 C46 H49 109.5 . . ?
H48 C46 H49 109.5 . . ?
C48 C47 C46 121(2) . . ?
C48 C47 H50 107.0 . . ?
C46 C47 H50 107.0 . . ?
C48 C47 H51 107.0 . . ?
C46 C47 H51 107.0 . . ?
H50 C47 H51 106.8 . . ?
C47 C48 C45 119(2) . . ?
C47 C48 H52 107.5 . . ?
C45 C48 H52 107.5 . . ?
C47 C48 H53 107.5 . . ?
C45 C48 H53 107.5 . . ?
H52 C48 H53 107.0 . . ?

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
N2 C1 C2 C3 1.6(17) . . . . ?
C1 C2 C3 C4 -1.3(17) . . . . ?
C2 C3 C4 N2 0.4(15) . . . . ?
C2 C3 C4 C5 178.8(12) . . . . ?
C3 C4 C5 O2 175.0(13) . . . . ?
N2 C4 C5 O2 -6.8(16) . . . . ?
C3 C4 C5 C6 -8(2) . . . . ?
N2 C4 C5 C6 170.5(11) . . . . ?
O2 C5 C6 C7 -4(2) . . . . ?
C4 C5 C6 C7 179.6(11) . . . . ?
C5 C6 C7 O1 2(2) . . . . ?
C5 C6 C7 C8 -174.6(12) . . . . ?
O1 C7 C8 C9 12.8(19) . . . . ?
C6 C7 C8 C9 -170.4(13) . . . . ?
O1 C7 C8 N1 -169.1(11) . . . . ?
C6 C7 C8 N1 7.7(18) . . . . ?
N1 C8 C9 C10 3.9(15) . . . . ?
C7 C8 C9 C10 -177.8(12) . . . . ?
C8 C9 C10 C11 -3.4(17) . . . . ?
C9 C10 C11 N1 1.5(18) . . . . ?
C24 C12 C13 C14 -3.4(19) . . . . ?
Pt1 C12 C13 C14 179.0(11) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C24 1(2) . . . . ?
C14 C15 C16 C17 178.3(15) . . . . ?
C15 C16 C17 C18 -179.1(16) . . . . ?
C24 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C17 C18 C19 C23 -1(3) . . . . ?
C17 C18 C19 C20 179.6(17) . . . . ?
C23 C19 C20 C21 2(3) . . . . ?
C18 C19 C20 C21 -179.1(17) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C20 C21 C22 N3 0(2) . . . . ?
C18 C19 C23 N3 178.0(14) . . . . ?
C20 C19 C23 N3 -3(2) . . . . ?
C18 C19 C23 C24 2(2) . . . . ?
C20 C19 C23 C24 -178.7(14) . . . . ?
C15 C16 C24 C23 -179.9(13) . . . . ?
C17 C16 C24 C23 2(2) . . . . ?
C15 C16 C24 C12 -1(2) . . . . ?
C17 C16 C24 C12 -178.3(13) . . . . ?
N3 C23 C24 C16 -179.0(12) . . . . ?
C19 C23 C24 C16 -3(2) . . . . ?
N3 C23 C24 C12 1.7(17) . . . . ?
C19 C23 C24 C12 178.1(13) . . . . ?
C13 C12 C24 C16 1.9(19) . . . . ?
Pt1 C12 C24 C16 -179.9(10) . . . . ?
C13 C12 C24 C23 -178.8(11) . . . . ?
Pt1 C12 C24 C23 -0.7(14) . . . . ?
C10 C11 N1 C8 0.9(17) . . . . ?
C9 C8 N1 C11 -3.0(15) . . . . ?
C7 C8 N1 C11 178.5(12) . . . . ?
C2 C1 N2 C4 -1.4(16) . . . . ?
C3 C4 N2 C1 0.6(15) . . . . ?
C5 C4 N2 C1 -177.9(11) . . . . ?
C21 C22 N3 C23 -1(2) . . . . ?
C21 C22 N3 Pt1 179.5(10) . . . . ?
C24 C23 N3 C22 178.8(12) . . . . ?
C19 C23 N3 C22 2(2) . . . . ?
C24 C23 N3 Pt1 -1.9(15) . . . . ?
C19 C23 N3 Pt1 -178.3(11) . . . . ?
C6 C7 O1 Pt1 -0.3(16) . . . . ?
C8 C7 O1 Pt1 176.3(8) . . . . ?
C6 C5 O2 Pt1 3.4(17) . . . . ?
C4 C5 O2 Pt1 -179.5(7) . . . . ?
C45 N4 C25 C26 -62.5(18) . . . . ?
C29 N4 C25 C26 173.5(14) . . . . ?
C33 N4 C25 C26 55.0(16) . . . . ?
N4 C25 C26 C27 177.2(13) . . . . ?
C25 C26 C27 C28 179.6(14) . . . . ?
C45 N4 C29 C30 59.2(19) . . . . ?
C33 N4 C29 C30 -59.9(17) . . . . ?
C25 N4 C29 C30 -177.5(14) . . . . ?
N4 C29 C30 C31 173.9(14) . . . . ?
C29 C30 C31 C32 60.7(19) . . . . ?
C45 N4 C33 C34 -175.6(14) . . . . ?
C29 N4 C33 C34 -53.0(16) . . . . ?
C25 N4 C33 C34 64.0(15) . . . . ?
N4 C33 C34 C35 -170.7(16) . . . . ?
C33 C34 C35 C36 -177(2) . . . . ?
Cl2 C43 C44 Cl1 -122(2) . . . . ?
Cl3 C43 C44 Cl4 -75(3) . . . . ?
C29 N4 C45 C48 50(2) . . . . ?
C33 N4 C45 C48 170.7(16) . . . . ?
C25 N4 C45 C48 -71(2) . . . . ?
C46 C47 C48 C45 165(3) . . . . ?
N4 C45 C48 C47 128(3) . . . . ?

_refine_diff_density_max         2.260
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.265

####################################################################### 
# 
# 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_200916maeda2
_database_code_depnum_ccdc_archive 'CCDC 2158674'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 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         
'C44 H28 Au N4, 2(C24 H17 N3 O2 Pt), 4(C H2 Cl2), Cl'
_chemical_formula_sum            'C96 H70 Au Cl9 N10 O4 Pt2'
_chemical_formula_weight         2333.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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                   13.5379(2)
_cell_length_b                   18.5737(3)
_cell_length_c                   19.8643(3)
_cell_angle_alpha                62.469(2)
_cell_angle_beta                 72.9050(10)
_cell_angle_gamma                86.3260(10)
_cell_volume                     4218.34(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    36422
_cell_measurement_theta_min      2.6210
_cell_measurement_theta_max      72.6790

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    12.397
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50197
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            55062
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_full        66.991
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             14533
_reflns_number_gt                12545
_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       ?
_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)+(0.0737P)²+8.2105P] 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         14533
_refine_ls_number_parameters     1186
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.018
_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
Au01 Au 0.5000 0.5000 0.5000 0.03042(9) Uani 1 2 d S . P . .
Au02 Au 1.0000 0.5000 0.5000 0.03214(9) Uani 1 2 d S . P . .
Pt03 Pt 0.72613(2) 0.32083(2) 0.60022(2) 0.03521(8) Uani 1 1 d . . . . .
Pt04 Pt 0.78476(2) 0.29467(2) 0.14126(2) 0.05399(10) Uani 1 1 d . . . . .
Cl05 Cl 0.65835(15) -0.10395(10) 0.84163(11) 0.0582(4) Uani 1 1 d . . . . .
O007 O 0.7212(3) 0.2245(2) 0.5789(2) 0.0397(9) Uani 1 1 d . . . . .
O00B O 0.7043(3) 0.2497(2) 0.7178(3) 0.0414(9) Uani 1 1 d . . . . .
N39 N 0.4827(3) 0.3768(3) 0.5594(3) 0.0342(10) Uani 1 1 d . . . . .
N40 N 0.4616(3) 0.5044(3) 0.6036(3) 0.0331(10) Uani 1 1 d . . . . .
O00E O 0.6331(4) 0.3171(3) 0.1621(3) 0.0573(12) Uani 1 1 d . . . . .
N41 N 0.9843(3) 0.3813(3) 0.5813(3) 0.0374(11) Uani 1 1 d . . . . .
O00G O 0.7562(4) 0.1840(3) 0.1492(3) 0.0568(12) Uani 1 1 d . . . . .
N42 N 0.9657(3) 0.5302(3) 0.5893(3) 0.0359(10) Uani 1 1 d . . . . .
N37 N 0.6758(4) 0.0080(3) 0.6567(3) 0.0487(13) Uani 1 1 d . . . . .
H43 H 0.6768 -0.0163 0.7064 0.058 Uiso 1 1 calc R U . . .
N46 N 0.7578(4) 0.3999(3) 0.4854(4) 0.0480(13) Uani 1 1 d . . . . .
C45 C 0.7209(4) 0.4218(3) 0.6120(3) 0.0310(11) Uani 1 1 d . . . . .
C00M C 0.7598(4) 0.4812(3) 0.4715(4) 0.0366(13) Uani 1 1 d . . . . .
C00N C 0.4975(4) 0.3244(3) 0.5268(4) 0.0354(12) Uani 1 1 d . . . . .
C00O C 0.4578(4) 0.5735(3) 0.6145(3) 0.0343(12) Uani 1 1 d . . . . .
C00P C 0.7385(4) 0.4925(3) 0.5390(4) 0.0385(13) Uani 1 1 d . . . . .
C42 C 0.5241(4) 0.3458(3) 0.4457(4) 0.0356(12) Uani 1 1 d . . . . .
C43 C 0.3949(4) 0.2965(4) 0.7843(4) 0.0388(13) Uani 1 1 d . . . . .
C40 C 0.7343(4) 0.5718(4) 0.5324(4) 0.0420(14) Uani 1 1 d . . . . .
C00U C 0.9975(4) 0.3160(4) 0.5657(4) 0.0414(14) Uani 1 1 d . . . . .
N45 N 0.9369(5) 0.2814(4) 0.1223(4) 0.0653(16) Uani 1 1 d . . . . .
C00W C 0.9594(4) 0.6089(4) 0.5805(4) 0.0393(13) Uani 1 1 d . . . . .
N43 N 0.5727(5) 0.0393(4) 0.1650(4) 0.0611(15) Uani 1 1 d . . . . .
H44 H 0.5105 0.0571 0.1719 0.073 Uiso 1 1 calc R U . . .
N38 N 0.6682(5) 0.0492(3) 0.8854(4) 0.0575(15) Uani 1 1 d . . . . .
H45 H 0.6596 0.0121 0.8714 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.7805(4) 0.3858(4) 0.4211(4) 0.0408(13) Uani 1 1 d . . . . .
H29 H 0.7795 0.3313 0.4292 0.049 Uiso 1 1 calc R U . . .
C010 C 0.4532(4) 0.3301(3) 0.6412(4) 0.0372(12) Uani 1 1 d . . . . .
C011 C 0.4374(4) 0.4389(3) 0.6790(4) 0.0368(12) Uani 1 1 d . . . . .
C012 C 0.9452(4) 0.4789(4) 0.6695(4) 0.0395(13) Uani 1 1 d . . . . .
C013 C 0.7070(5) 0.5768(4) 0.6049(4) 0.0477(16) Uani 1 1 d . . . . .
H30 H 0.7012 0.6284 0.6044 0.057 Uiso 1 1 calc R U . . .
C014 C 0.9572(4) 0.3504(4) 0.6629(4) 0.0400(13) Uani 1 1 d . . . . .
C015 C 0.4299(4) 0.3570(3) 0.6975(4) 0.0371(12) Uani 1 1 d . . . . .
C016 C 0.4505(4) 0.2454(4) 0.6589(4) 0.0417(13) Uani 1 1 d . . . . .
H1 H 0.4318 0.1998 0.7104 0.050 Uiso 1 1 calc R U . . .
N44 N 0.3680(5) 0.2494(4) 0.2044(4) 0.0624(16) Uani 1 1 d . . . . .
H46 H 0.3671 0.2065 0.1966 0.075 Uiso 1 1 calc R U . . .
C018 C 0.6981(5) 0.1680(4) 0.8800(4) 0.0472(15) Uani 1 1 d . . . . .
H31 H 0.7125 0.2245 0.8614 0.057 Uiso 1 1 calc R U . . .
C019 C 1.0256(4) 0.3190(4) 0.4916(4) 0.0399(13) Uani 1 1 d . . . . .
C01A C 0.6966(4) 0.4302(4) 0.6790(4) 0.0414(13) Uani 1 1 d . . . . .
H32 H 0.6843 0.3830 0.7292 0.050 Uiso 1 1 calc R U . . .
C01B C 0.4204(5) 0.4676(4) 0.7365(4) 0.0420(13) Uani 1 1 d . . . . .
H2 H 0.4026 0.4350 0.7926 0.050 Uiso 1 1 calc R U . . .
C01C C 0.7021(5) 0.1493(4) 0.6351(4) 0.0422(14) Uani 1 1 d . . . . .
C01D C 0.9404(4) 0.3945(4) 0.7051(4) 0.0402(13) Uani 1 1 d . . . . .
C01E C 0.9189(5) 0.3479(4) 0.7939(4) 0.0466(15) Uani 1 1 d . . . . .
C01F C 0.6897(5) 0.0896(4) 0.6082(4) 0.0457(15) Uani 1 1 d . . . . .
C01G C 0.5302(5) 0.2798(4) 0.4225(4) 0.0400(13) Uani 1 1 d . . . . .
C01H C 0.6897(5) 0.1322(4) 0.8348(4) 0.0449(14) Uani 1 1 d . . . . .
C01I C 0.9758(5) 0.2430(4) 0.6384(4) 0.0463(15) Uani 1 1 d . . . . .
H3 H 0.9790 0.1892 0.6442 0.056 Uiso 1 1 calc R U . . .
C01J C 0.8276(5) 0.3548(4) 0.8453(4) 0.0508(16) Uani 1 1 d . . . . .
H4 H 0.7792 0.3909 0.8241 0.061 Uiso 1 1 calc R U . . .
C01K C 0.6208(5) 0.2720(4) 0.3705(4) 0.0459(14) Uani 1 1 d . . . . .
H5 H 0.6798 0.3093 0.3500 0.055 Uiso 1 1 calc R U . . .
C01L C 0.9501(5) 0.2631(4) 0.6978(4) 0.0453(14) Uani 1 1 d . . . . .
H6 H 0.9305 0.2261 0.7531 0.054 Uiso 1 1 calc R U . . .
C01M C 0.9373(4) 0.6054(4) 0.6565(4) 0.0447(15) Uani 1 1 d . . . . .
H7 H 0.9287 0.6506 0.6673 0.054 Uiso 1 1 calc R U . . .
C01N C 0.6892(5) 0.5067(4) 0.6755(4) 0.0462(15) Uani 1 1 d . . . . .
H33 H 0.6712 0.5104 0.7237 0.055 Uiso 1 1 calc R U . . .
C01O C 0.7826(4) 0.5474(4) 0.3942(4) 0.0418(14) Uani 1 1 d . . . . .
C01P C 1.0405(5) 0.2401(4) 0.4873(4) 0.0452(14) Uani 1 1 d D . . . .
C01Q C 0.4792(4) 0.2430(3) 0.5898(4) 0.0389(13) Uani 1 1 d . . . . .
H8 H 0.4862 0.1950 0.5836 0.047 Uiso 1 1 calc R U . . .
C01R C 0.5395(6) 0.1565(4) 0.3797(4) 0.0552(17) Uani 1 1 d . . . . .
H9 H 0.5429 0.1136 0.3659 0.066 Uiso 1 1 calc R U . . .
C01S C 0.6257(6) 0.2117(4) 0.3486(4) 0.0504(16) Uani 1 1 d . . . . .
H10 H 0.6871 0.2075 0.3127 0.060 Uiso 1 1 calc R U . . .
C01T C 0.8276(5) 0.4004(4) 0.1289(4) 0.0496(15) Uani 1 1 d . . . . .
C01U C 0.4342(4) 0.5496(4) 0.6967(4) 0.0407(13) Uani 1 1 d . . . . .
H11 H 0.4290 0.5851 0.7197 0.049 Uiso 1 1 calc R U . . .
C01V C 0.6978(5) 0.1709(4) 0.7516(4) 0.0425(14) Uani 1 1 d . . . . .
C01W C 0.7801(4) 0.6274(4) 0.3885(4) 0.0492(16) Uani 1 1 d . . . . .
H34 H 0.7955 0.6737 0.3375 0.059 Uiso 1 1 calc R U . . .
C01X C 0.9309(4) 0.5272(4) 0.7100(4) 0.0442(14) Uani 1 1 d . . . . .
H12 H 0.9189 0.5070 0.7655 0.053 Uiso 1 1 calc R U . . .
C01Y C 0.9349(6) 0.4128(5) 0.1137(4) 0.0586(18) Uani 1 1 d . . . . .
C01Z C 0.4460(5) 0.2242(4) 0.4511(4) 0.0466(15) Uani 1 1 d . . . . .
H13 H 0.3836 0.2281 0.4865 0.056 Uiso 1 1 calc R U . . .
C020 C 0.8070(4) 0.5295(4) 0.3302(4) 0.0477(15) Uani 1 1 d . . . . .
H35 H 0.8249 0.5724 0.2771 0.057 Uiso 1 1 calc R U . . .
C021 C 0.8048(5) 0.4493(4) 0.3445(4) 0.0459(14) Uani 1 1 d . . . . .
H36 H 0.8204 0.4375 0.3010 0.055 Uiso 1 1 calc R U . . .
C022 C 0.3298(5) 0.1929(4) 0.9477(4) 0.0521(16) Uani 1 1 d . . . . .
H14 H 0.3073 0.1574 1.0033 0.063 Uiso 1 1 calc R U . . .
C023 C 0.6951(5) 0.1229(4) 0.7143(4) 0.0464(15) Uani 1 1 d . . . . .
H77 H 0.6875 0.0656 0.7472 0.056 Uiso 1 1 calc R U . . .
C024 C 0.7558(4) 0.6386(4) 0.4551(4) 0.0467(16) Uani 1 1 d . . . . .
H37 H 0.7535 0.6924 0.4491 0.056 Uiso 1 1 calc R U . . .
C025 C 0.6648(6) 0.1548(4) 0.1591(4) 0.0554(17) Uani 1 1 d . . . . .
C026 C 0.4643(5) 0.2518(4) 0.8239(4) 0.0503(15) Uani 1 1 d . . . . .
H15 H 0.5352 0.2562 0.7949 0.060 Uiso 1 1 calc R U . . .
C027 C 0.5603(5) 0.2661(5) 0.1741(4) 0.0558(17) Uani 1 1 d . . . . .
C028 C 0.7708(6) 0.4623(5) 0.1319(5) 0.0629(19) Uani 1 1 d . . . . .
H47 H 0.6977 0.4564 0.1429 0.075 Uiso 1 1 calc R U . . .
C029 C 0.4317(5) 0.2006(4) 0.9056(4) 0.0554(17) Uani 1 1 d . . . . .
H16 H 0.4804 0.1711 0.9320 0.066 Uiso 1 1 calc R U . . .
C02A C 0.6841(6) 0.1035(4) 0.5367(4) 0.0529(16) Uani 1 1 d . . . . .
H38 H 0.6919 0.1553 0.4915 0.063 Uiso 1 1 calc R U . . .
C02B C 0.6976(8) -0.0401(5) 0.1519(5) 0.075(2) Uani 1 1 d . . . . .
H48 H 0.7336 -0.0843 0.1481 0.090 Uiso 1 1 calc R U . . .
C02C C 0.8767(7) 0.2562(5) 0.9576(5) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.8627 0.2245 1.0135 0.084 Uiso 1 1 calc R U . . .
C02D C 0.6622(6) 0.0786(4) 0.1562(4) 0.0572(17) Uani 1 1 d . . . . .
C02E C 0.7417(7) 0.0313(5) 0.1486(5) 0.070(2) Uani 1 1 d . . . . .
H49 H 0.8122 0.0427 0.1423 0.084 Uiso 1 1 calc R U . . .
C02F C 1.1519(7) 0.4249(6) 0.0816(5) 0.078(3) Uani 1 1 d . . . . .
H50 H 1.2250 0.4300 0.0708 0.093 Uiso 1 1 calc R U . . .
C02G C 0.4550(6) 0.2904(5) 0.1954(5) 0.0594(18) Uani 1 1 d . . . . .
C02H C 0.9889(5) 0.2949(4) 0.8264(4) 0.0523(16) Uani 1 1 d . . . . .
H18 H 1.0521 0.2908 0.7920 0.063 Uiso 1 1 calc R U . . .
C02I C 0.4515(6) 0.1633(4) 0.4291(5) 0.0573(18) Uani 1 1 d . . . . .
H19 H 0.3928 0.1260 0.4489 0.069 Uiso 1 1 calc R U . . .
C02J C 0.2914(5) 0.2873(5) 0.8290(4) 0.0592(18) Uani 1 1 d . . . . .
H20 H 0.2417 0.3166 0.8036 0.071 Uiso 1 1 calc R U . . .
C02K C 0.5959(7) -0.0312(4) 0.1616(5) 0.0630(19) Uani 1 1 d . . . . .
H51 H 0.5474 -0.0688 0.1654 0.076 Uiso 1 1 calc R U . . .
C02L C 0.9859(6) 0.4837(5) 0.1013(5) 0.067(2) Uani 1 1 d . . . . .
C02M C 1.0699(6) 0.0915(4) 0.4857(6) 0.074(2) Uani 1 1 d D . . . .
H21 H 1.0802 0.0404 0.4858 0.088 Uiso 1 1 calc R U . . .
C02N C 1.1017(6) 0.3511(5) 0.0950(5) 0.066(2) Uani 1 1 d . . . . .
C02O C 0.6819(6) 0.1067(4) 0.9581(5) 0.0600(18) Uani 1 1 d . . . . .
H39 H 0.6839 0.1138 1.0020 0.072 Uiso 1 1 calc R U . . .
C02P C 0.6625(6) 0.0346(5) 0.9595(5) 0.066(2) Uani 1 1 d . . . . .
H40 H 0.6474 -0.0173 1.0053 0.079 Uiso 1 1 calc R U . . .
C02Q C 0.6600(6) -0.0295(4) 0.6165(5) 0.0590(18) Uani 1 1 d . . . . .
H41 H 0.6476 -0.0866 0.6371 0.071 Uiso 1 1 calc R U . . .
C02R C 0.6649(6) 0.0289(4) 0.5402(5) 0.0616(19) Uani 1 1 d . . . . .
H42 H 0.6569 0.0200 0.4986 0.074 Uiso 1 1 calc R U . . .
C02S C 0.8067(6) 0.3091(5) 0.9275(4) 0.0613(19) Uani 1 1 d . . . . .
H22 H 0.7448 0.3145 0.9623 0.074 Uiso 1 1 calc R U . . .
C02T C 0.5729(6) 0.1931(5) 0.1715(5) 0.0596(18) Uani 1 1 d . . . . .
H78 H 0.5113 0.1648 0.1791 0.072 Uiso 1 1 calc R U . . .
C02U C 0.9943(6) 0.3483(5) 0.1095(4) 0.0610(19) Uani 1 1 d . . . . .
C02V C 0.9687(6) 0.2488(5) 0.9063(5) 0.0621(19) Uani 1 1 d . . . . .
H23 H 1.0166 0.2118 0.9273 0.075 Uiso 1 1 calc R U . . .
C02W C 0.9242(7) 0.5456(5) 0.1053(5) 0.073(2) Uani 1 1 d . . . . .
H52 H 0.9544 0.5941 0.0988 0.088 Uiso 1 1 calc R U . . .
C02X C 0.4230(7) 0.3528(6) 0.2137(6) 0.080(3) Uani 1 1 d . . . . .
H53 H 0.4663 0.3917 0.2129 0.095 Uiso 1 1 calc R U . . .
C02Y C 1.1532(6) 0.2844(6) 0.0920(5) 0.078(3) Uani 1 1 d . . . . .
H54 H 1.2263 0.2847 0.0820 0.094 Uiso 1 1 calc R U . . .
C02Z C 0.2603(6) 0.2360(5) 0.9100(5) 0.0638(19) Uani 1 1 d . . . . .
H24 H 0.1895 0.2308 0.9397 0.077 Uiso 1 1 calc R U . . .
C030 C 1.0951(7) 0.4874(6) 0.0842(5) 0.074(2) Uani 1 1 d . . . . .
H55 H 1.1305 0.5356 0.0742 0.089 Uiso 1 1 calc R U . . .
C031 C 1.0963(6) 0.2176(6) 0.1039(5) 0.069(2) Uani 1 1 d . . . . .
H56 H 1.1308 0.1720 0.1022 0.083 Uiso 1 1 calc R U . . .
C032 C 0.9900(6) 0.2170(5) 0.1182(5) 0.0650(19) Uani 1 1 d . . . . .
H57 H 0.9527 0.1711 0.1254 0.078 Uiso 1 1 calc R U . . .
C033 C 0.8176(7) 0.5357(5) 0.1189(5) 0.073(2) Uani 1 1 d . . . . .
H58 H 0.7758 0.5786 0.1195 0.088 Uiso 1 1 calc R U . . .
C035 C 0.2828(6) 0.2853(6) 0.2273(6) 0.074(2) Uani 1 1 d . . . . .
H59 H 0.2129 0.2685 0.2372 0.089 Uiso 1 1 calc R U . . .
C038 C 1.1367(6) 0.2180(5) 0.4634(6) 0.079(3) Uani 1 1 d D . . . .
H25 H 1.1954 0.2542 0.4467 0.094 Uiso 1 1 calc R U . . .
C039 C 0.9584(6) 0.1863(5) 0.5116(7) 0.088(3) Uani 1 1 d D . . . .
H26 H 0.8902 0.1991 0.5306 0.105 Uiso 1 1 calc R U . . .
C03A C 1.1512(6) 0.1440(5) 0.4627(7) 0.091(3) Uani 1 1 d D . . . .
H27 H 1.2195 0.1301 0.4458 0.109 Uiso 1 1 calc R U . . .
C03B C 0.9726(6) 0.1127(5) 0.5089(8) 0.108(4) Uani 1 1 d D . . . .
H28 H 0.9141 0.0772 0.5234 0.130 Uiso 1 1 calc R U . . .
C03D C 0.3143(6) 0.3483(6) 0.2336(6) 0.084(3) Uani 1 1 d . . . . .
H60 H 0.2707 0.3837 0.2489 0.100 Uiso 1 1 calc R U . . .
Cl8 Cl 0.9172(4) 0.2580(3) 0.3200(3) 0.1717(17) Uani 1 1 d D U . . .
Cl9 Cl 0.9965(7) 0.1088(3) 0.3177(3) 0.233(3) Uani 1 1 d D U . . .
C47 C 0.8896(14) 0.1512(10) 0.3417(14) 0.249(11) Uani 1 1 d D U . . .
H71 H 0.8532 0.1185 0.3991 0.299 Uiso 1 1 calc R U . . .
H72 H 0.8430 0.1508 0.3117 0.299 Uiso 1 1 calc R U . . .
Cl6 Cl 0.7827(4) 0.8642(2) 0.3416(3) 0.0728(13) Uani 0.590(8) 1 d D U P A 1
Cl7 Cl 0.6195(4) 0.9679(2) 0.3634(2) 0.0871(18) Uani 0.590(8) 1 d D U P A 1
C46 C 0.7663(15) 0.9598(9) 0.3310(11) 0.094(5) Uani 0.590(8) 1 d D U P A 1
H63 H 0.7979 1.0007 0.2750 0.113 Uiso 0.590(8) 1 calc R U P A 1
H64 H 0.7995 0.9693 0.3648 0.113 Uiso 0.590(8) 1 calc R U P A 1
Cl13 Cl 0.7225(11) 1.0068(7) 0.3524(6) 0.161(5) Uani 0.410(8) 1 d D U P A 2
Cl14 Cl 0.8002(19) 0.8766(12) 0.3297(16) 0.274(10) Uani 0.410(8) 1 d D U P A 2
C65 C 0.800(4) 0.925(2) 0.387(3) 0.200(10) Uani 0.410(8) 1 d D U P A 2
H65 H 0.8715 0.9448 0.3774 0.240 Uiso 0.410(8) 1 calc R U P A 2
H66 H 0.7696 0.8874 0.4441 0.240 Uiso 0.410(8) 1 calc R U P A 2
C66 C 0.0789(12) -0.0520(8) 0.0912(13) 0.091(6) Uani 0.499(6) 1 d D U P B 3
H73 H 0.0980 -0.0747 0.0532 0.109 Uiso 0.499(6) 1 calc R U P B 3
H74 H 0.1310 -0.0655 0.1203 0.109 Uiso 0.499(6) 1 calc R U P B 3
Cl10 Cl 0.0764(5) 0.0551(3) 0.0393(4) 0.0850(17) Uani 0.499(6) 1 d D U P B 3
Cl11 Cl -0.0442(4) -0.0939(3) 0.1580(3) 0.0891(18) Uani 0.499(6) 1 d D U P B 3
Cl16 Cl 0.5849(13) 0.6159(9) 0.0440(6) 0.177(7) Uani 0.488(17) 1 d D U P C 1
Cl17 Cl 0.409(2) 0.576(2) 0.028(2) 0.425(17) Uani 0.488(17) 1 d D U P C 1
C68 C 0.539(3) 0.544(3) 0.019(3) 0.259(17) Uani 0.488(17) 1 d D U P C 1
H67 H 0.5763 0.5534 -0.0354 0.311 Uiso 0.488(17) 1 calc R U P C 1
H68 H 0.5405 0.4868 0.0580 0.311 Uiso 0.488(17) 1 calc R U P C 1
C69 C 0.507(3) 0.596(3) -0.004(2) 0.259(15) Uani 0.512(17) 1 d D U P C 2
H69 H 0.5684 0.5638 -0.0037 0.310 Uiso 0.512(17) 1 calc R U P C 2
H70 H 0.4976 0.6234 -0.0573 0.310 Uiso 0.512(17) 1 calc R U P C 2
Cl15 Cl 0.5062(15) 0.6611(11) 0.0376(11) 0.255(8) Uani 0.512(17) 1 d D U P C 2
Cl18 Cl 0.3902(8) 0.5371(9) 0.0744(9) 0.191(6) Uani 0.512(17) 1 d D U P C 2
Cl21 Cl 1.0467(7) -0.0129(4) 0.2430(9) 0.230(7) Uani 0.501(6) 1 d D U P B 4
C71 C 1.057(3) -0.030(2) 0.1592(17) 0.214(14) Uani 0.501(6) 1 d D U P B 4
H75 H 0.9963 -0.0694 0.1797 0.257 Uiso 0.501(6) 1 calc R U P B 4
H76 H 1.1177 -0.0619 0.1579 0.257 Uiso 0.501(6) 1 calc R U P B 4
Cl22 Cl 1.066(2) 0.0284(16) 0.0541(15) 0.397(14) Uani 0.501(6) 1 d D U P B 4


_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
Au01 N40 2.009(5) . ?
Au01 N40 2.009(5) 2_666 ?
Au01 N39 2.023(5) . ?
Au01 N39 2.023(5) 2_666 ?
Au02 N42 2.019(5) . ?
Au02 N42 2.019(5) 2_766 ?
Au02 N41 2.020(5) 2_766 ?
Au02 N41 2.020(5) . ?
Pt03 N46 1.987(6) . ?
Pt03 C45 1.989(5) . ?
Pt03 O00B 2.020(4) . ?
Pt03 O007 2.029(4) . ?
Pt04 C01T 1.968(6) . ?
Pt04 N45 2.003(6) . ?
Pt04 O00E 2.027(5) . ?
Pt04 O00G 2.041(5) . ?
O007 C01C 1.303(7) . ?
O00B C01V 1.293(7) . ?
N39 C00N 1.375(7) . ?
N39 C010 1.382(8) . ?
N40 C011 1.381(7) . ?
N40 C00O 1.390(7) . ?
O00E C027 1.304(8) . ?
N41 C00U 1.374(7) . ?
N41 C014 1.381(8) . ?
O00G C025 1.308(8) . ?
N42 C012 1.377(8) . ?
N42 C00W 1.390(7) . ?
N37 C02Q 1.342(8) . ?
N37 C01F 1.357(8) . ?
N37 H43 0.8800 . ?
N46 C00Z 1.364(8) . ?
N46 C00M 1.405(7) . ?
C45 C01A 1.354(8) . ?
C45 C00P 1.400(8) . ?
C00M C00P 1.396(9) . ?
C00M C01O 1.411(9) . ?
C00N C42 1.402(8) . ?
C00N C01Q 1.425(8) . ?
C00O C42 1.398(8) 2_666 ?
C00O C01U 1.418(8) . ?
C00P C40 1.415(8) . ?
C42 C00O 1.398(8) 2_666 ?
C42 C01G 1.487(7) . ?
C43 C026 1.387(9) . ?
C43 C02J 1.393(9) . ?
C43 C015 1.502(8) . ?
C40 C024 1.415(9) . ?
C40 C013 1.425(9) . ?
C00U C019 1.382(9) . ?
C00U C01I 1.416(9) . ?
N45 C032 1.378(10) . ?
N45 C02U 1.389(9) . ?
C00W C019 1.405(9) 2_766 ?
C00W C01M 1.421(9) . ?
N43 C02K 1.356(9) . ?
N43 C02D 1.379(9) . ?
N43 H44 0.8800 . ?
N38 C02P 1.347(9) . ?
N38 C01H 1.387(8) . ?
N38 H45 0.8800 . ?
C00Z C021 1.382(9) . ?
C00Z H29 0.9500 . ?
C010 C015 1.376(8) . ?
C010 C016 1.444(8) . ?
C011 C015 1.392(8) . ?
C011 C01B 1.429(8) . ?
C012 C01D 1.388(8) . ?
C012 C01X 1.429(8) . ?
C013 C01N 1.370(9) . ?
C013 H30 0.9500 . ?
C014 C01D 1.388(8) . ?
C014 C01L 1.435(8) . ?
C016 C01Q 1.334(9) . ?
C016 H1 0.9500 . ?
N44 C035 1.362(9) . ?
N44 C02G 1.366(9) . ?
N44 H46 0.8800 . ?
C018 C01H 1.373(8) . ?
C018 C02O 1.396(10) . ?
C018 H31 0.9500 . ?
C019 C00W 1.405(9) 2_766 ?
C019 C01P 1.504(8) . ?
C01A C01N 1.389(8) . ?
C01A H32 0.9500 . ?
C01B C01U 1.346(8) . ?
C01B H2 0.9500 . ?
C01C C023 1.388(9) . ?
C01C C01F 1.471(8) . ?
C01D C01E 1.505(9) . ?
C01E C02H 1.392(9) . ?
C01E C01J 1.395(9) . ?
C01F C02A 1.347(9) . ?
C01G C01Z 1.383(8) . ?
C01G C01K 1.401(8) . ?
C01H C01V 1.436(9) . ?
C01I C01L 1.341(9) . ?
C01I H3 0.9500 . ?
C01J C02S 1.394(10) . ?
C01J H4 0.9500 . ?
C01K C01S 1.367(8) . ?
C01K H5 0.9500 . ?
C01L H6 0.9500 . ?
C01M C01X 1.335(9) . ?
C01M H7 0.9500 . ?
C01N H33 0.9500 . ?
C01O C020 1.402(9) . ?
C01O C01W 1.436(8) . ?
C01P C038 1.355(8) . ?
C01P C039 1.360(8) . ?
C01Q H8 0.9500 . ?
C01R C02I 1.343(10) . ?
C01R C01S 1.392(10) . ?
C01R H9 0.9500 . ?
C01S H10 0.9500 . ?
C01T C028 1.356(10) . ?
C01T C01Y 1.405(10) . ?
C01U H11 0.9500 . ?
C01V C023 1.405(8) . ?
C01W C024 1.376(10) . ?
C01W H34 0.9500 . ?
C01X H12 0.9500 . ?
C01Y C02L 1.410(10) . ?
C01Y C02U 1.421(10) . ?
C01Z C02I 1.380(8) . ?
C01Z H13 0.9500 . ?
C020 C021 1.383(9) . ?
C020 H35 0.9500 . ?
C021 H36 0.9500 . ?
C022 C02Z 1.360(10) . ?
C022 C029 1.363(9) . ?
C022 H14 0.9500 . ?
C023 H77 0.9500 . ?
C024 H37 0.9500 . ?
C025 C02T 1.408(10) . ?
C025 C02D 1.445(10) . ?
C026 C029 1.392(9) . ?
C026 H15 0.9500 . ?
C027 C02T 1.379(10) . ?
C027 C02G 1.468(10) . ?
C028 C033 1.420(10) . ?
C028 H47 0.9500 . ?
C029 H16 0.9500 . ?
C02A C02R 1.392(9) . ?
C02A H38 0.9500 . ?
C02B C02K 1.344(12) . ?
C02B C02E 1.454(11) . ?
C02B H48 0.9500 . ?
C02C C02S 1.375(12) . ?
C02C C02V 1.404(11) . ?
C02C H17 0.9500 . ?
C02D C02E 1.364(10) . ?
C02E H49 0.9500 . ?
C02F C030 1.363(12) . ?
C02F C02N 1.445(11) . ?
C02F H50 0.9500 . ?
C02G C02X 1.377(10) . ?
C02H C02V 1.358(10) . ?
C02H H18 0.9500 . ?
C02I H19 0.9500 . ?
C02J C02Z 1.381(10) . ?
C02J H20 0.9500 . ?
C02K H51 0.9500 . ?
C02L C02W 1.396(12) . ?
C02L C030 1.415(12) . ?
C02M C03A 1.342(9) . ?
C02M C03B 1.360(10) . ?
C02M H21 0.9500 . ?
C02N C02U 1.396(10) . ?
C02N C02Y 1.400(12) . ?
C02O C02P 1.367(10) . ?
C02O H39 0.9500 . ?
C02P H40 0.9500 . ?
C02Q C02R 1.382(10) . ?
C02Q H41 0.9500 . ?
C02R H42 0.9500 . ?
C02S H22 0.9500 . ?
C02T H78 0.9500 . ?
C02V H23 0.9500 . ?
C02W C033 1.396(12) . ?
C02W H52 0.9500 . ?
C02X C03D 1.404(11) . ?
C02X H53 0.9500 . ?
C02Y C031 1.390(12) . ?
C02Y H54 0.9500 . ?
C02Z H24 0.9500 . ?
C030 H55 0.9500 . ?
C031 C032 1.383(11) . ?
C031 H56 0.9500 . ?
C032 H57 0.9500 . ?
C033 H58 0.9500 . ?
C035 C03D 1.340(11) . ?
C035 H59 0.9500 . ?
C038 C03A 1.382(8) . ?
C038 H25 0.9500 . ?
C039 C03B 1.390(9) . ?
C039 H26 0.9500 . ?
C03A H27 0.9500 . ?
C03B H28 0.9500 . ?
C03D H60 0.9500 . ?
Cl8 C47 1.862(16) . ?
Cl9 C47 1.655(14) . ?
C47 H71 0.9900 . ?
C47 H72 0.9900 . ?
Cl6 C46 1.696(15) . ?
Cl7 C46 1.920(19) . ?
C46 H63 0.9900 . ?
C46 H64 0.9900 . ?
Cl13 C65 1.777(19) . ?
Cl14 C65 1.736(19) . ?
C65 H65 0.9900 . ?
C65 H66 0.9900 . ?
C66 Cl11 1.747(14) . ?
C66 Cl10 1.770(13) . ?
C66 H73 0.9900 . ?
C66 H74 0.9900 . ?
Cl16 C68 1.82(2) . ?
Cl17 C68 1.80(2) . ?
C68 H67 0.9900 . ?
C68 H68 0.9900 . ?
C69 Cl15 1.75(2) . ?
C69 Cl18 1.82(2) . ?
C69 H69 0.9900 . ?
C69 H70 0.9900 . ?
Cl21 C71 1.797(19) . ?
C71 Cl22 1.822(18) . ?
C71 H75 0.9900 . ?
C71 H76 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
N40 Au01 N40 180.0 . 2_666 ?
N40 Au01 N39 90.22(18) . . ?
N40 Au01 N39 89.78(18) 2_666 . ?
N40 Au01 N39 89.78(18) . 2_666 ?
N40 Au01 N39 90.22(18) 2_666 2_666 ?
N39 Au01 N39 180.0 . 2_666 ?
N42 Au02 N42 180.0(3) . 2_766 ?
N42 Au02 N41 90.92(19) . 2_766 ?
N42 Au02 N41 89.08(19) 2_766 2_766 ?
N42 Au02 N41 89.08(19) . . ?
N42 Au02 N41 90.92(19) 2_766 . ?
N41 Au02 N41 180.0(3) 2_766 . ?
N46 Pt03 C45 82.8(2) . . ?
N46 Pt03 O00B 173.25(17) . . ?
C45 Pt03 O00B 91.84(19) . . ?
N46 Pt03 O007 92.24(19) . . ?
C45 Pt03 O007 173.06(18) . . ?
O00B Pt03 O007 93.43(16) . . ?
C01T Pt04 N45 82.3(3) . . ?
C01T Pt04 O00E 92.4(2) . . ?
N45 Pt04 O00E 174.6(2) . . ?
C01T Pt04 O00G 174.1(2) . . ?
N45 Pt04 O00G 91.9(2) . . ?
O00E Pt04 O00G 93.36(19) . . ?
C01C O007 Pt03 123.0(4) . . ?
C01V O00B Pt03 123.9(4) . . ?
C00N N39 C010 107.5(5) . . ?
C00N N39 Au01 126.9(4) . . ?
C010 N39 Au01 125.6(3) . . ?
C011 N40 C00O 105.8(4) . . ?
C011 N40 Au01 126.8(4) . . ?
C00O N40 Au01 127.4(4) . . ?
C027 O00E Pt04 122.7(4) . . ?
C00U N41 C014 107.1(5) . . ?
C00U N41 Au02 126.2(4) . . ?
C014 N41 Au02 126.7(4) . . ?
C025 O00G Pt04 124.1(4) . . ?
C012 N42 C00W 106.4(5) . . ?
C012 N42 Au02 127.9(4) . . ?
C00W N42 Au02 125.7(4) . . ?
C02Q N37 C01F 108.9(6) . . ?
C02Q N37 H43 125.6 . . ?
C01F N37 H43 125.6 . . ?
C00Z N46 C00M 117.9(6) . . ?
C00Z N46 Pt03 129.5(4) . . ?
C00M N46 Pt03 112.6(4) . . ?
C01A C45 C00P 118.1(5) . . ?
C01A C45 Pt03 129.3(4) . . ?
C00P C45 Pt03 112.4(4) . . ?
C00P C00M N46 115.8(6) . . ?
C00P C00M C01O 122.0(5) . . ?
N46 C00M C01O 122.2(6) . . ?
N39 C00N C42 126.8(5) . . ?
N39 C00N C01Q 108.3(5) . . ?
C42 C00N C01Q 124.9(5) . . ?
N40 C00O C42 126.0(5) . 2_666 ?
N40 C00O C01U 109.4(5) . . ?
C42 C00O C01U 124.6(5) 2_666 . ?
C00M C00P C45 116.4(5) . . ?
C00M C00P C40 120.7(6) . . ?
C45 C00P C40 122.9(6) . . ?
C00O C42 C00N 123.1(5) 2_666 . ?
C00O C42 C01G 118.2(5) 2_666 . ?
C00N C42 C01G 118.6(5) . . ?
C026 C43 C02J 117.5(6) . . ?
C026 C43 C015 121.8(5) . . ?
C02J C43 C015 120.5(6) . . ?
C024 C40 C00P 117.6(6) . . ?
C024 C40 C013 125.9(5) . . ?
C00P C40 C013 116.5(6) . . ?
N41 C00U C019 126.7(6) . . ?
N41 C00U C01I 109.1(6) . . ?
C019 C00U C01I 124.2(5) . . ?
C032 N45 C02U 117.7(6) . . ?
C032 N45 Pt04 128.7(5) . . ?
C02U N45 Pt04 113.6(5) . . ?
N42 C00W C019 126.1(5) . 2_766 ?
N42 C00W C01M 108.9(5) . . ?
C019 C00W C01M 125.0(5) 2_766 . ?
C02K N43 C02D 109.0(7) . . ?
C02K N43 H44 125.5 . . ?
C02D N43 H44 125.5 . . ?
C02P N38 C01H 109.1(6) . . ?
C02P N38 H45 125.4 . . ?
C01H N38 H45 125.4 . . ?
N46 C00Z C021 121.4(5) . . ?
N46 C00Z H29 119.3 . . ?
C021 C00Z H29 119.3 . . ?
C015 C010 N39 127.5(5) . . ?
C015 C010 C016 124.5(6) . . ?
N39 C010 C016 107.9(5) . . ?
N40 C011 C015 126.3(5) . . ?
N40 C011 C01B 109.4(5) . . ?
C015 C011 C01B 124.3(6) . . ?
N42 C012 C01D 125.8(5) . . ?
N42 C012 C01X 108.6(5) . . ?
C01D C012 C01X 125.6(6) . . ?
C01N C013 C40 119.3(5) . . ?
C01N C013 H30 120.3 . . ?
C40 C013 H30 120.3 . . ?
N41 C014 C01D 127.0(5) . . ?
N41 C014 C01L 108.0(5) . . ?
C01D C014 C01L 125.0(6) . . ?
C010 C015 C011 123.5(6) . . ?
C010 C015 C43 119.8(5) . . ?
C011 C015 C43 116.7(5) . . ?
C01Q C016 C010 107.5(5) . . ?
C01Q C016 H1 126.3 . . ?
C010 C016 H1 126.3 . . ?
C035 N44 C02G 109.3(6) . . ?
C035 N44 H46 125.4 . . ?
C02G N44 H46 125.4 . . ?
C01H C018 C02O 108.0(6) . . ?
C01H C018 H31 126.0 . . ?
C02O C018 H31 126.0 . . ?
C00U C019 C00W 124.4(5) . 2_766 ?
C00U C019 C01P 118.2(6) . . ?
C00W C019 C01P 117.4(5) 2_766 . ?
C45 C01A C01N 120.9(6) . . ?
C45 C01A H32 119.5 . . ?
C01N C01A H32 119.5 . . ?
C01U C01B C011 107.4(6) . . ?
C01U C01B H2 126.3 . . ?
C011 C01B H2 126.3 . . ?
O007 C01C C023 125.9(5) . . ?
O007 C01C C01F 114.2(6) . . ?
C023 C01C C01F 119.9(6) . . ?
C014 C01D C012 123.4(6) . . ?
C014 C01D C01E 117.9(5) . . ?
C012 C01D C01E 118.6(5) . . ?
C02H C01E C01J 118.6(6) . . ?
C02H C01E C01D 120.3(6) . . ?
C01J C01E C01D 121.1(6) . . ?
C02A C01F N37 108.2(5) . . ?
C02A C01F C01C 128.6(6) . . ?
N37 C01F C01C 123.1(6) . . ?
C01Z C01G C01K 117.7(5) . . ?
C01Z C01G C42 120.9(5) . . ?
C01K C01G C42 121.3(5) . . ?
C018 C01H N38 106.8(6) . . ?
C018 C01H C01V 128.2(6) . . ?
N38 C01H C01V 124.9(5) . . ?
C01L C01I C00U 107.9(5) . . ?
C01L C01I H3 126.0 . . ?
C00U C01I H3 126.0 . . ?
C02S C01J C01E 120.6(7) . . ?
C02S C01J H4 119.7 . . ?
C01E C01J H4 119.7 . . ?
C01S C01K C01G 121.1(6) . . ?
C01S C01K H5 119.5 . . ?
C01G C01K H5 119.5 . . ?
C01I C01L C014 107.8(6) . . ?
C01I C01L H6 126.1 . . ?
C014 C01L H6 126.1 . . ?
C01X C01M C00W 107.7(5) . . ?
C01X C01M H7 126.1 . . ?
C00W C01M H7 126.1 . . ?
C013 C01N C01A 122.2(6) . . ?
C013 C01N H33 118.9 . . ?
C01A C01N H33 118.9 . . ?
C020 C01O C00M 117.6(5) . . ?
C020 C01O C01W 126.0(6) . . ?
C00M C01O C01W 116.5(6) . . ?
C038 C01P C039 117.5(6) . . ?
C038 C01P C019 121.2(5) . . ?
C039 C01P C019 121.2(5) . . ?
C016 C01Q C00N 108.7(5) . . ?
C016 C01Q H8 125.7 . . ?
C00N C01Q H8 125.7 . . ?
C02I C01R C01S 120.6(6) . . ?
C02I C01R H9 119.7 . . ?
C01S C01R H9 119.7 . . ?
C01K C01S C01R 119.2(6) . . ?
C01K C01S H10 120.4 . . ?
C01R C01S H10 120.4 . . ?
C028 C01T C01Y 116.0(6) . . ?
C028 C01T Pt04 130.4(6) . . ?
C01Y C01T Pt04 113.5(5) . . ?
C01B C01U C00O 108.0(5) . . ?
C01B C01U H11 126.0 . . ?
C00O C01U H11 126.0 . . ?
O00B C01V C023 125.4(6) . . ?
O00B C01V C01H 114.8(5) . . ?
C023 C01V C01H 119.8(5) . . ?
C024 C01W C01O 121.5(6) . . ?
C024 C01W H34 119.2 . . ?
C01O C01W H34 119.2 . . ?
C01M C01X C012 108.2(6) . . ?
C01M C01X H12 125.9 . . ?
C012 C01X H12 125.9 . . ?
C01T C01Y C02L 125.0(7) . . ?
C01T C01Y C02U 115.8(6) . . ?
C02L C01Y C02U 119.2(7) . . ?
C02I C01Z C01G 120.9(6) . . ?
C02I C01Z H13 119.5 . . ?
C01G C01Z H13 119.5 . . ?
C021 C020 C01O 119.8(6) . . ?
C021 C020 H35 120.1 . . ?
C01O C020 H35 120.1 . . ?
C00Z C021 C020 121.2(6) . . ?
C00Z C021 H36 119.4 . . ?
C020 C021 H36 119.4 . . ?
C02Z C022 C029 119.9(7) . . ?
C02Z C022 H14 120.0 . . ?
C029 C022 H14 120.0 . . ?
C01C C023 C01V 127.8(6) . . ?
C01C C023 H77 116.1 . . ?
C01V C023 H77 116.1 . . ?
C01W C024 C40 121.6(6) . . ?
C01W C024 H37 119.2 . . ?
C40 C024 H37 119.2 . . ?
O00G C025 C02T 124.0(7) . . ?
O00G C025 C02D 115.7(6) . . ?
C02T C025 C02D 120.3(7) . . ?
C43 C026 C029 121.0(6) . . ?
C43 C026 H15 119.5 . . ?
C029 C026 H15 119.5 . . ?
O00E C027 C02T 126.9(7) . . ?
O00E C027 C02G 114.0(6) . . ?
C02T C027 C02G 119.0(6) . . ?
C01T C028 C033 121.7(8) . . ?
C01T C028 H47 119.1 . . ?
C033 C028 H47 119.1 . . ?
C022 C029 C026 120.0(7) . . ?
C022 C029 H16 120.0 . . ?
C026 C029 H16 120.0 . . ?
C01F C02A C02R 108.4(6) . . ?
C01F C02A H38 125.8 . . ?
C02R C02A H38 125.8 . . ?
C02K C02B C02E 106.5(7) . . ?
C02K C02B H48 126.7 . . ?
C02E C02B H48 126.7 . . ?
C02S C02C C02V 120.5(8) . . ?
C02S C02C H17 119.7 . . ?
C02V C02C H17 119.7 . . ?
C02E C02D N43 108.0(7) . . ?
C02E C02D C025 128.4(7) . . ?
N43 C02D C025 123.5(7) . . ?
C02D C02E C02B 106.6(8) . . ?
C02D C02E H49 126.7 . . ?
C02B C02E H49 126.7 . . ?
C030 C02F C02N 120.4(8) . . ?
C030 C02F H50 119.8 . . ?
C02N C02F H50 119.8 . . ?
N44 C02G C02X 107.1(7) . . ?
N44 C02G C027 123.8(6) . . ?
C02X C02G C027 129.0(7) . . ?
C02V C02H C01E 121.5(7) . . ?
C02V C02H H18 119.3 . . ?
C01E C02H H18 119.3 . . ?
C01R C02I C01Z 120.4(7) . . ?
C01R C02I H19 119.8 . . ?
C01Z C02I H19 119.8 . . ?
C02Z C02J C43 120.6(7) . . ?
C02Z C02J H20 119.7 . . ?
C43 C02J H20 119.7 . . ?
C02B C02K N43 109.8(7) . . ?
C02B C02K H51 125.1 . . ?
N43 C02K H51 125.1 . . ?
C02W C02L C01Y 116.9(7) . . ?
C02W C02L C030 125.2(8) . . ?
C01Y C02L C030 117.9(8) . . ?
C03A C02M C03B 118.8(7) . . ?
C03A C02M H21 120.6 . . ?
C03B C02M H21 120.6 . . ?
C02U C02N C02Y 118.5(8) . . ?
C02U C02N C02F 116.7(8) . . ?
C02Y C02N C02F 124.8(8) . . ?
C02P C02O C018 107.4(6) . . ?
C02P C02O H39 126.3 . . ?
C018 C02O H39 126.3 . . ?
N38 C02P C02O 108.7(7) . . ?
N38 C02P H40 125.6 . . ?
C02O C02P H40 125.6 . . ?
N37 C02Q C02R 108.6(6) . . ?
N37 C02Q H41 125.7 . . ?
C02R C02Q H41 125.7 . . ?
C02Q C02R C02A 105.8(6) . . ?
C02Q C02R H42 127.1 . . ?
C02A C02R H42 127.1 . . ?
C02C C02S C01J 119.3(7) . . ?
C02C C02S H22 120.4 . . ?
C01J C02S H22 120.4 . . ?
C027 C02T C025 128.7(7) . . ?
C027 C02T H78 115.6 . . ?
C025 C02T H78 115.6 . . ?
N45 C02U C02N 122.4(7) . . ?
N45 C02U C01Y 114.7(7) . . ?
C02N C02U C01Y 122.8(7) . . ?
C02H C02V C02C 119.5(8) . . ?
C02H C02V H23 120.2 . . ?
C02C C02V H23 120.2 . . ?
C033 C02W C02L 119.4(7) . . ?
C033 C02W H52 120.3 . . ?
C02L C02W H52 120.3 . . ?
C02G C02X C03D 107.1(7) . . ?
C02G C02X H53 126.5 . . ?
C03D C02X H53 126.5 . . ?
C031 C02Y C02N 119.3(8) . . ?
C031 C02Y H54 120.3 . . ?
C02N C02Y H54 120.3 . . ?
C022 C02Z C02J 120.9(7) . . ?
C022 C02Z H24 119.6 . . ?
C02J C02Z H24 119.6 . . ?
C02F C030 C02L 122.9(8) . . ?
C02F C030 H55 118.5 . . ?
C02L C030 H55 118.5 . . ?
C032 C031 C02Y 120.5(8) . . ?
C032 C031 H56 119.7 . . ?
C02Y C031 H56 119.7 . . ?
N45 C032 C031 121.5(8) . . ?
N45 C032 H57 119.2 . . ?
C031 C032 H57 119.2 . . ?
C02W C033 C028 120.9(8) . . ?
C02W C033 H58 119.6 . . ?
C028 C033 H58 119.6 . . ?
C03D C035 N44 108.4(7) . . ?
C03D C035 H59 125.8 . . ?
N44 C035 H59 125.8 . . ?
C01P C038 C03A 121.5(7) . . ?
C01P C038 H25 119.3 . . ?
C03A C038 H25 119.3 . . ?
C01P C039 C03B 121.1(7) . . ?
C01P C039 H26 119.4 . . ?
C03B C039 H26 119.4 . . ?
C02M C03A C038 120.8(7) . . ?
C02M C03A H27 119.6 . . ?
C038 C03A H27 119.6 . . ?
C02M C03B C039 120.2(7) . . ?
C02M C03B H28 119.9 . . ?
C039 C03B H28 119.9 . . ?
C035 C03D C02X 108.1(7) . . ?
C035 C03D H60 126.0 . . ?
C02X C03D H60 126.0 . . ?
Cl9 C47 Cl8 112.2(11) . . ?
Cl9 C47 H71 109.2 . . ?
Cl8 C47 H71 109.2 . . ?
Cl9 C47 H72 109.2 . . ?
Cl8 C47 H72 109.2 . . ?
H71 C47 H72 107.9 . . ?
Cl6 C46 Cl7 106.8(10) . . ?
Cl6 C46 H63 110.4 . . ?
Cl7 C46 H63 110.4 . . ?
Cl6 C46 H64 110.4 . . ?
Cl7 C46 H64 110.4 . . ?
H63 C46 H64 108.6 . . ?
Cl14 C65 Cl13 103.0(14) . . ?
Cl14 C65 H65 111.2 . . ?
Cl13 C65 H65 111.2 . . ?
Cl14 C65 H66 111.2 . . ?
Cl13 C65 H66 111.2 . . ?
H65 C65 H66 109.1 . . ?
Cl11 C66 Cl10 108.6(8) . . ?
Cl11 C66 H73 110.0 . . ?
Cl10 C66 H73 110.0 . . ?
Cl11 C66 H74 110.0 . . ?
Cl10 C66 H74 110.0 . . ?
H73 C66 H74 108.3 . . ?
Cl17 C68 Cl16 96(2) . . ?
Cl17 C68 H67 112.6 . . ?
Cl16 C68 H67 112.6 . . ?
Cl17 C68 H68 112.6 . . ?
Cl16 C68 H68 112.6 . . ?
H67 C68 H68 110.1 . . ?
Cl15 C69 Cl18 91.5(12) . . ?
Cl15 C69 H69 113.4 . . ?
Cl18 C69 H69 113.4 . . ?
Cl15 C69 H70 113.4 . . ?
Cl18 C69 H70 113.4 . . ?
H69 C69 H70 110.7 . . ?
Cl21 C71 Cl22 139(3) . . ?
Cl21 C71 H75 102.2 . . ?
Cl22 C71 H75 102.2 . . ?
Cl21 C71 H76 102.2 . . ?
Cl22 C71 H76 102.2 . . ?
H75 C71 H76 104.8 . . ?

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
C00Z N46 C00M C00P -178.6(5) . . . . ?
Pt03 N46 C00M C00P -0.7(6) . . . . ?
C00Z N46 C00M C01O 1.0(8) . . . . ?
Pt03 N46 C00M C01O 178.9(4) . . . . ?
C010 N39 C00N C42 177.4(5) . . . . ?
Au01 N39 C00N C42 -2.3(8) . . . . ?
C010 N39 C00N C01Q -1.5(6) . . . . ?
Au01 N39 C00N C01Q 178.7(4) . . . . ?
C011 N40 C00O C42 -179.2(5) . . . 2_666 ?
Au01 N40 C00O C42 3.0(8) . . . 2_666 ?
C011 N40 C00O C01U 1.8(6) . . . . ?
Au01 N40 C00O C01U -176.0(4) . . . . ?
N46 C00M C00P C45 1.9(7) . . . . ?
C01O C00M C00P C45 -177.7(5) . . . . ?
N46 C00M C00P C40 -177.5(5) . . . . ?
C01O C00M C00P C40 3.0(8) . . . . ?
C01A C45 C00P C00M -177.8(5) . . . . ?
Pt03 C45 C00P C00M -2.1(6) . . . . ?
C01A C45 C00P C40 1.5(8) . . . . ?
Pt03 C45 C00P C40 177.2(4) . . . . ?
N39 C00N C42 C00O 1.7(9) . . . 2_666 ?
C01Q C00N C42 C00O -179.5(5) . . . 2_666 ?
N39 C00N C42 C01G -176.3(5) . . . . ?
C01Q C00N C42 C01G 2.5(8) . . . . ?
C00M C00P C40 C024 -2.1(8) . . . . ?
C45 C00P C40 C024 178.6(5) . . . . ?
C00M C00P C40 C013 177.1(5) . . . . ?
C45 C00P C40 C013 -2.3(8) . . . . ?
C014 N41 C00U C019 -179.6(6) . . . . ?
Au02 N41 C00U C019 1.3(8) . . . . ?
C014 N41 C00U C01I 1.4(6) . . . . ?
Au02 N41 C00U C01I -177.8(4) . . . . ?
C012 N42 C00W C019 -179.8(5) . . . 2_766 ?
Au02 N42 C00W C019 0.8(8) . . . 2_766 ?
C012 N42 C00W C01M 1.5(6) . . . . ?
Au02 N42 C00W C01M -177.9(4) . . . . ?
C00M N46 C00Z C021 0.1(8) . . . . ?
Pt03 N46 C00Z C021 -177.3(4) . . . . ?
C00N N39 C010 C015 -179.7(5) . . . . ?
Au01 N39 C010 C015 0.1(8) . . . . ?
C00N N39 C010 C016 0.4(6) . . . . ?
Au01 N39 C010 C016 -179.9(4) . . . . ?
C00O N40 C011 C015 178.8(5) . . . . ?
Au01 N40 C011 C015 -3.5(8) . . . . ?
C00O N40 C011 C01B -1.1(6) . . . . ?
Au01 N40 C011 C01B 176.7(4) . . . . ?
C00W N42 C012 C01D 178.0(5) . . . . ?
Au02 N42 C012 C01D -2.7(8) . . . . ?
C00W N42 C012 C01X -2.7(6) . . . . ?
Au02 N42 C012 C01X 176.7(4) . . . . ?
C024 C40 C013 C01N -179.4(5) . . . . ?
C00P C40 C013 C01N 1.6(8) . . . . ?
C00U N41 C014 C01D 177.2(6) . . . . ?
Au02 N41 C014 C01D -3.6(8) . . . . ?
C00U N41 C014 C01L -2.1(6) . . . . ?
Au02 N41 C014 C01L 177.1(4) . . . . ?
N39 C010 C015 C011 -2.9(9) . . . . ?
C016 C010 C015 C011 177.1(5) . . . . ?
N39 C010 C015 C43 177.5(5) . . . . ?
C016 C010 C015 C43 -2.5(8) . . . . ?
N40 C011 C015 C010 4.7(9) . . . . ?
C01B C011 C015 C010 -175.5(5) . . . . ?
N40 C011 C015 C43 -175.7(5) . . . . ?
C01B C011 C015 C43 4.1(8) . . . . ?
C026 C43 C015 C010 78.0(7) . . . . ?
C02J C43 C015 C010 -106.2(7) . . . . ?
C026 C43 C015 C011 -101.7(7) . . . . ?
C02J C43 C015 C011 74.1(7) . . . . ?
C015 C010 C016 C01Q -179.0(5) . . . . ?
N39 C010 C016 C01Q 1.0(6) . . . . ?
N41 C00U C019 C00W -3.2(9) . . . 2_766 ?
C01I C00U C019 C00W 175.7(5) . . . 2_766 ?
N41 C00U C019 C01P 177.2(5) . . . . ?
C01I C00U C019 C01P -3.9(9) . . . . ?
C00P C45 C01A C01N 0.0(8) . . . . ?
Pt03 C45 C01A C01N -174.9(4) . . . . ?
N40 C011 C01B C01U 0.0(7) . . . . ?
C015 C011 C01B C01U -179.9(5) . . . . ?
Pt03 O007 C01C C023 -8.2(8) . . . . ?
Pt03 O007 C01C C01F 173.0(4) . . . . ?
N41 C014 C01D C012 2.6(9) . . . . ?
C01L C014 C01D C012 -178.2(6) . . . . ?
N41 C014 C01D C01E -175.6(5) . . . . ?
C01L C014 C01D C01E 3.6(9) . . . . ?
N42 C012 C01D C014 0.7(9) . . . . ?
C01X C012 C01D C014 -178.5(6) . . . . ?
N42 C012 C01D C01E 178.9(5) . . . . ?
C01X C012 C01D C01E -0.3(9) . . . . ?
C014 C01D C01E C02H 56.2(8) . . . . ?
C012 C01D C01E C02H -122.1(6) . . . . ?
C014 C01D C01E C01J -121.7(6) . . . . ?
C012 C01D C01E C01J 60.0(8) . . . . ?
C02Q N37 C01F C02A -0.8(8) . . . . ?
C02Q N37 C01F C01C 175.9(6) . . . . ?
O007 C01C C01F C02A -8.0(10) . . . . ?
C023 C01C C01F C02A 173.1(7) . . . . ?
O007 C01C C01F N37 175.9(5) . . . . ?
C023 C01C C01F N37 -3.0(9) . . . . ?
C00O C42 C01G C01Z -121.2(6) 2_666 . . . ?
C00N C42 C01G C01Z 57.0(8) . . . . ?
C00O C42 C01G C01K 58.3(8) 2_666 . . . ?
C00N C42 C01G C01K -123.5(6) . . . . ?
C02O C018 C01H N38 0.1(8) . . . . ?
C02O C018 C01H C01V 178.4(7) . . . . ?
C02P N38 C01H C018 0.6(8) . . . . ?
C02P N38 C01H C01V -177.7(7) . . . . ?
N41 C00U C01I C01L -0.1(7) . . . . ?
C019 C00U C01I C01L -179.2(6) . . . . ?
C02H C01E C01J C02S -0.3(9) . . . . ?
C01D C01E C01J C02S 177.6(6) . . . . ?
C01Z C01G C01K C01S 0.2(10) . . . . ?
C42 C01G C01K C01S -179.3(6) . . . . ?
C00U C01I C01L C014 -1.2(7) . . . . ?
N41 C014 C01L C01I 2.1(7) . . . . ?
C01D C014 C01L C01I -177.3(6) . . . . ?
N42 C00W C01M C01X 0.3(7) . . . . ?
C019 C00W C01M C01X -178.4(5) 2_766 . . . ?
C40 C013 C01N C01A -0.2(9) . . . . ?
C45 C01A C01N C013 -0.7(9) . . . . ?
C00P C00M C01O C020 177.5(5) . . . . ?
N46 C00M C01O C020 -2.0(8) . . . . ?
C00P C00M C01O C01W -1.6(8) . . . . ?
N46 C00M C01O C01W 178.8(5) . . . . ?
C00U C019 C01P C038 -104.7(8) . . . . ?
C00W C019 C01P C038 75.6(9) 2_766 . . . ?
C00U C019 C01P C039 71.6(10) . . . . ?
C00W C019 C01P C039 -108.1(9) 2_766 . . . ?
C010 C016 C01Q C00N -1.9(7) . . . . ?
N39 C00N C01Q C016 2.2(6) . . . . ?
C42 C00N C01Q C016 -176.8(5) . . . . ?
C01G C01K C01S C01R -1.0(10) . . . . ?
C02I C01R C01S C01K 1.6(11) . . . . ?
C011 C01B C01U C00O 1.1(7) . . . . ?
N40 C00O C01U C01B -1.8(6) . . . . ?
C42 C00O C01U C01B 179.1(5) 2_666 . . . ?
Pt03 O00B C01V C023 -6.4(8) . . . . ?
Pt03 O00B C01V C01H 175.7(4) . . . . ?
C018 C01H C01V O00B -7.1(10) . . . . ?
N38 C01H C01V O00B 171.0(6) . . . . ?
C018 C01H C01V C023 174.9(7) . . . . ?
N38 C01H C01V C023 -7.1(10) . . . . ?
C020 C01O C01W C024 -179.6(6) . . . . ?
C00M C01O C01W C024 -0.5(8) . . . . ?
C00W C01M C01X C012 -2.0(7) . . . . ?
N42 C012 C01X C01M 2.9(6) . . . . ?
C01D C012 C01X C01M -177.7(5) . . . . ?
C028 C01T C01Y C02L -0.3(11) . . . . ?
Pt04 C01T C01Y C02L 179.0(6) . . . . ?
C028 C01T C01Y C02U -179.1(7) . . . . ?
Pt04 C01T C01Y C02U 0.2(8) . . . . ?
C01K C01G C01Z C02I 0.0(10) . . . . ?
C42 C01G C01Z C02I 179.5(6) . . . . ?
C00M C01O C020 C021 2.0(8) . . . . ?
C01W C01O C020 C021 -179.0(6) . . . . ?
N46 C00Z C021 C020 -0.1(9) . . . . ?
C01O C020 C021 C00Z -0.9(9) . . . . ?
O007 C01C C023 C01V 5.9(11) . . . . ?
C01F C01C C023 C01V -175.3(6) . . . . ?
O00B C01V C023 C01C 2.4(11) . . . . ?
C01H C01V C023 C01C -179.8(6) . . . . ?
C01O C01W C024 C40 1.3(9) . . . . ?
C00P C40 C024 C01W 0.0(8) . . . . ?
C013 C40 C024 C01W -179.0(6) . . . . ?
Pt04 O00G C025 C02T -4.9(10) . . . . ?
Pt04 O00G C025 C02D 174.7(5) . . . . ?
C02J C43 C026 C029 -0.9(10) . . . . ?
C015 C43 C026 C029 175.0(6) . . . . ?
Pt04 O00E C027 C02T -2.8(10) . . . . ?
Pt04 O00E C027 C02G 174.6(5) . . . . ?
C01Y C01T C028 C033 1.1(11) . . . . ?
Pt04 C01T C028 C033 -178.0(6) . . . . ?
C02Z C022 C029 C026 -0.8(11) . . . . ?
C43 C026 C029 C022 1.0(11) . . . . ?
N37 C01F C02A C02R 0.7(8) . . . . ?
C01C C01F C02A C02R -175.8(7) . . . . ?
C02K N43 C02D C02E -1.1(9) . . . . ?
C02K N43 C02D C025 -178.3(7) . . . . ?
O00G C025 C02D C02E 3.8(11) . . . . ?
C02T C025 C02D C02E -176.6(8) . . . . ?
O00G C025 C02D N43 -179.7(6) . . . . ?
C02T C025 C02D N43 0.0(11) . . . . ?
N43 C02D C02E C02B 0.9(9) . . . . ?
C025 C02D C02E C02B 177.8(7) . . . . ?
C02K C02B C02E C02D -0.3(9) . . . . ?
C035 N44 C02G C02X 0.4(10) . . . . ?
C035 N44 C02G C027 177.5(8) . . . . ?
O00E C027 C02G N44 174.7(7) . . . . ?
C02T C027 C02G N44 -7.6(12) . . . . ?
O00E C027 C02G C02X -8.8(12) . . . . ?
C02T C027 C02G C02X 168.9(9) . . . . ?
C01J C01E C02H C02V 1.6(9) . . . . ?
C01D C01E C02H C02V -176.4(6) . . . . ?
C01S C01R C02I C01Z -1.4(11) . . . . ?
C01G C01Z C02I C01R 0.6(11) . . . . ?
C026 C43 C02J C02Z 0.7(10) . . . . ?
C015 C43 C02J C02Z -175.3(6) . . . . ?
C02E C02B C02K N43 -0.4(9) . . . . ?
C02D N43 C02K C02B 1.0(9) . . . . ?
C01T C01Y C02L C02W 0.6(12) . . . . ?
C02U C01Y C02L C02W 179.3(7) . . . . ?
C01T C01Y C02L C030 -178.1(7) . . . . ?
C02U C01Y C02L C030 0.6(11) . . . . ?
C030 C02F C02N C02U 0.8(12) . . . . ?
C030 C02F C02N C02Y 178.7(8) . . . . ?
C01H C018 C02O C02P -0.7(9) . . . . ?
C01H N38 C02P C02O -1.1(9) . . . . ?
C018 C02O C02P N38 1.1(9) . . . . ?
C01F N37 C02Q C02R 0.6(8) . . . . ?
N37 C02Q C02R C02A -0.2(9) . . . . ?
C01F C02A C02R C02Q -0.3(9) . . . . ?
C02V C02C C02S C01J 0.6(11) . . . . ?
C01E C01J C02S C02C -0.8(10) . . . . ?
O00E C027 C02T C025 3.0(13) . . . . ?
C02G C027 C02T C025 -174.3(7) . . . . ?
O00G C025 C02T C027 1.4(13) . . . . ?
C02D C025 C02T C027 -178.2(7) . . . . ?
C032 N45 C02U C02N -1.8(11) . . . . ?
Pt04 N45 C02U C02N -179.9(6) . . . . ?
C032 N45 C02U C01Y 179.3(7) . . . . ?
Pt04 N45 C02U C01Y 1.2(8) . . . . ?
C02Y C02N C02U N45 1.2(12) . . . . ?
C02F C02N C02U N45 179.2(7) . . . . ?
C02Y C02N C02U C01Y 180.0(7) . . . . ?
C02F C02N C02U C01Y -2.0(11) . . . . ?
C01T C01Y C02U N45 -1.0(10) . . . . ?
C02L C01Y C02U N45 -179.8(7) . . . . ?
C01T C01Y C02U C02N -179.9(7) . . . . ?
C02L C01Y C02U C02N 1.3(11) . . . . ?
C01E C02H C02V C02C -1.7(10) . . . . ?
C02S C02C C02V C02H 0.6(11) . . . . ?
C01Y C02L C02W C033 -1.7(12) . . . . ?
C030 C02L C02W C033 176.9(8) . . . . ?
N44 C02G C02X C03D -0.2(11) . . . . ?
C027 C02G C02X C03D -177.1(9) . . . . ?
C02U C02N C02Y C031 -0.4(12) . . . . ?
C02F C02N C02Y C031 -178.2(8) . . . . ?
C029 C022 C02Z C02J 0.6(11) . . . . ?
C43 C02J C02Z C022 -0.5(12) . . . . ?
C02N C02F C030 C02L 1.2(13) . . . . ?
C02W C02L C030 C02F 179.6(8) . . . . ?
C01Y C02L C030 C02F -1.9(12) . . . . ?
C02N C02Y C031 C032 0.3(13) . . . . ?
C02U N45 C032 C031 1.6(11) . . . . ?
Pt04 N45 C032 C031 179.4(6) . . . . ?
C02Y C031 C032 N45 -0.9(12) . . . . ?
C02L C02W C033 C028 2.5(12) . . . . ?
C01T C028 C033 C02W -2.2(12) . . . . ?
C02G N44 C035 C03D -0.4(11) . . . . ?
C039 C01P C038 C03A 0.7(15) . . . . ?
C019 C01P C038 C03A 177.1(9) . . . . ?
C038 C01P C039 C03B -2.4(16) . . . . ?
C019 C01P C039 C03B -178.8(10) . . . . ?
C03B C02M C03A C038 0.7(18) . . . . ?
C01P C038 C03A C02M 0.2(17) . . . . ?
C03A C02M C03B C039 -2.5(18) . . . . ?
C01P C039 C03B C02M 3.4(19) . . . . ?
N44 C035 C03D C02X 0.3(12) . . . . ?
C02G C02X C03D C035 -0.1(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N37 H43 Cl05 0.88 2.35 3.219(6) 167.8 .
N43 H44 Cl05 0.88 2.44 3.295(7) 164.5 2_656
N38 H45 Cl05 0.88 2.49 3.358(5) 170.5 .
C00Z H29 O007 0.95 2.60 3.098(7) 112.9 .
N44 H46 Cl05 0.88 2.43 3.295(6) 168.2 2_656
C01I H3 Cl21 0.95 2.96 3.788(9) 146.0 2_756
C01L H6 Cl11 0.95 2.94 3.608(8) 128.7 2_656
C01M H7 Cl8 0.95 2.91 3.580(7) 128.6 2_766
C02R H42 Cl13 0.95 2.90 3.789(12) 156.6 1_545
C032 H57 O00G 0.95 2.58 3.087(9) 113.9 .
C47 H72 Cl13 0.99 2.87 3.51(2) 123.0 1_545
C68 H67 Cl17 0.99 2.34 2.78(5) 105.9 2_665
C69 H69 Cl18 0.99 2.76 3.41(3) 123.2 2_665

_refine_diff_density_max         1.401
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2158671'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;

_vrf_PLAT971_shelxl              
;
PROBLEM: 
Check Calcd Resid. Dens.  1.17A   From Pt1             6.73 eA-3

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

_vrf_PLAT094_shelxl              
;
PROBLEM: 
Ratio of Maximum / Minimum Residual Density ....       4.48 Report

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         
'C22 H15 F2 N3 O2 Pt, C20 H44 N, 0.475(C2 H4 Cl2), Cl'
_chemical_formula_sum            'C42.95 H60.90 Cl1.95 F2 N4 O2 Pt'
_chemical_formula_weight         967.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 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 0.1812 0.2072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0231 0.0137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.3179 10.3664 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   47.3103(11)
_cell_length_b                   8.5434(2)
_cell_length_c                   21.0894(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.468(2)
_cell_angle_gamma                90
_cell_volume                     8469.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    43928
_cell_measurement_theta_min      0.988
_cell_measurement_theta_max      29.236

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             3934
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.848
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81082
_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            43928
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.988
_diffrn_reflns_theta_max         29.236
_diffrn_reflns_theta_full        29.110
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7740
_reflns_number_gt                7372
_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL2014 (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)+(0.0515P)²+146.0663P] 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         7740
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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 0.44645(16) 0.5012(10) 0.1443(4) 0.0375(17) Uani 1 1 d . . . . .
H1 H 0.4455 0.4515 0.1038 0.045 Uiso 1 1 calc R U . . .
C2 C 0.46771(19) 0.5979(11) 0.1699(4) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.4841 0.6271 0.1506 0.060 Uiso 1 1 calc R U . . .
C3 C 0.46095(16) 0.6457(10) 0.2294(4) 0.0413(19) Uani 1 1 d . . . . .
H3 H 0.4720 0.7138 0.2580 0.050 Uiso 1 1 calc R U . . .
C4 C 0.43531(16) 0.5766(8) 0.2397(3) 0.0303(15) Uani 1 1 d . . . . .
C5 C 0.41719(13) 0.5941(7) 0.2907(3) 0.0206(12) Uani 1 1 d . . . . .
C6 C 0.42783(13) 0.6808(7) 0.3444(3) 0.0227(13) Uani 1 1 d . . . . .
H6 H 0.4459 0.7284 0.3430 0.027 Uiso 1 1 calc R U . . .
C7 C 0.41474(13) 0.7052(7) 0.3999(3) 0.0205(12) Uani 1 1 d . . . . .
C8 C 0.43103(14) 0.7794(7) 0.4531(3) 0.0226(13) Uani 1 1 d . . . . .
C9 C 0.45809(14) 0.8470(8) 0.4593(3) 0.0269(14) Uani 1 1 d . . . . .
H9 H 0.4700 0.8591 0.4262 0.032 Uiso 1 1 calc R U . . .
C10 C 0.46456(14) 0.8936(8) 0.5228(3) 0.0275(14) Uani 1 1 d . . . . .
H10 H 0.4816 0.9428 0.5408 0.033 Uiso 1 1 calc R U . . .
C11 C 0.44147(15) 0.8547(7) 0.5545(3) 0.0272(14) Uani 1 1 d . . . . .
H11 H 0.4398 0.8725 0.5984 0.033 Uiso 1 1 calc R U . . .
C12 C 0.33772(15) 0.4074(8) 0.2230(3) 0.0258(14) Uani 1 1 d . . . . .
H12 H 0.3570 0.4019 0.2142 0.031 Uiso 1 1 calc R U . . .
C13 C 0.31668(16) 0.3485(8) 0.1788(3) 0.0327(16) Uani 1 1 d . . . . .
H13 H 0.3213 0.3039 0.1400 0.039 Uiso 1 1 calc R U . . .
C14 C 0.28920(16) 0.3558(9) 0.1919(3) 0.0361(17) Uani 1 1 d . . . . .
H14 H 0.2745 0.3143 0.1623 0.043 Uiso 1 1 calc R U . . .
C15 C 0.28249(15) 0.4233(8) 0.2482(4) 0.0313(16) Uani 1 1 d . . . . .
H15 H 0.2633 0.4300 0.2572 0.038 Uiso 1 1 calc R U . . .
C16 C 0.30458(14) 0.4813(7) 0.2914(3) 0.0250(14) Uani 1 1 d . . . . .
C17 C 0.30217(14) 0.5543(7) 0.3536(3) 0.0248(14) Uani 1 1 d . . . . .
C18 C 0.27699(15) 0.5895(8) 0.3790(3) 0.0291(15) Uani 1 1 d . . . . .
C19 C 0.27627(15) 0.6583(8) 0.4367(3) 0.0324(16) Uani 1 1 d . . . . .
H19 H 0.2588 0.6811 0.4530 0.039 Uiso 1 1 calc R U . . .
C20 C 0.30240(16) 0.6940(8) 0.4710(3) 0.0315(15) Uani 1 1 d . . . . .
C21 C 0.32813(14) 0.6621(7) 0.4494(3) 0.0235(13) Uani 1 1 d . . . . .
H21 H 0.3454 0.6852 0.4751 0.028 Uiso 1 1 calc R U . . .
C22 C 0.32837(13) 0.5954(7) 0.3894(3) 0.0194(12) Uani 1 1 d . . . . .
N1 N 0.33194(11) 0.4716(6) 0.2777(2) 0.0220(11) Uani 1 1 d . . . . .
N2 N 0.42709(12) 0.4883(7) 0.1863(3) 0.0287(12) Uani 1 1 d . . . . .
H2A H 0.4115 0.4317 0.1804 0.034 Uiso 1 1 calc R U . . .
N3 N 0.42169(11) 0.7871(6) 0.5121(2) 0.0225(11) Uani 1 1 d . . . . .
H3A H 0.4051 0.7527 0.5212 0.027 Uiso 1 1 calc R U . . .
O1 O 0.39283(9) 0.5277(5) 0.2823(2) 0.0244(9) Uani 1 1 d . . . . .
O2 O 0.38845(8) 0.6612(4) 0.40778(19) 0.0175(8) Uani 1 1 d . . . . .
F1 F 0.25164(9) 0.5550(5) 0.3441(2) 0.0416(11) Uani 1 1 d . . . . .
F2 F 0.30131(9) 0.7655(5) 0.52804(19) 0.0395(10) Uani 1 1 d . . . . .
Pt1 Pt 0.36158(2) 0.56239(3) 0.34176(2) 0.01938(11) Uani 1 1 d . . . . .
N4 N 0.13552(11) 0.3062(6) 0.4738(2) 0.0200(11) Uani 1 1 d . . . . .
C23 C 0.12549(13) 0.3983(7) 0.4137(3) 0.0215(13) Uani 1 1 d . . . . .
H23 H 0.1090 0.4630 0.4223 0.026 Uiso 1 1 calc R U . . .
H23A H 0.1409 0.4708 0.4048 0.026 Uiso 1 1 calc R U . . .
C24 C 0.11700(15) 0.3026(8) 0.3542(3) 0.0278(14) Uani 1 1 d . . . . .
H24 H 0.0981 0.2550 0.3567 0.033 Uiso 1 1 calc R U . . .
H24A H 0.1309 0.2170 0.3513 0.033 Uiso 1 1 calc R U . . .
C25 C 0.11596(15) 0.4063(8) 0.2943(3) 0.0287(15) Uani 1 1 d . . . . .
H25 H 0.1338 0.4680 0.2968 0.034 Uiso 1 1 calc R U . . .
H25A H 0.1156 0.3373 0.2565 0.034 Uiso 1 1 calc R U . . .
C26 C 0.09121(16) 0.5179(9) 0.2837(3) 0.0331(16) Uani 1 1 d . . . . .
H26 H 0.0921 0.5924 0.3198 0.040 Uiso 1 1 calc R U . . .
H26A H 0.0732 0.4581 0.2830 0.040 Uiso 1 1 calc R U . . .
C27 C 0.0909(2) 0.6094(9) 0.2216(4) 0.0423(19) Uani 1 1 d . . . . .
H27 H 0.1085 0.6705 0.2223 0.063 Uiso 1 1 calc R U . . .
H27A H 0.0745 0.6801 0.2168 0.063 Uiso 1 1 calc R U . . .
H27B H 0.0896 0.5362 0.1855 0.063 Uiso 1 1 calc R U . . .
C28 C 0.11255(13) 0.1965(7) 0.4924(3) 0.0227(13) Uani 1 1 d . . . . .
H28 H 0.1202 0.1394 0.5315 0.027 Uiso 1 1 calc R U . . .
H28A H 0.1085 0.1181 0.4580 0.027 Uiso 1 1 calc R U . . .
C29 C 0.08445(14) 0.2741(8) 0.5046(3) 0.0278(15) Uani 1 1 d . . . . .
H29 H 0.0882 0.3662 0.5328 0.033 Uiso 1 1 calc R U . . .
H29A H 0.0741 0.3098 0.4638 0.033 Uiso 1 1 calc R U . . .
C30 C 0.06663(14) 0.1544(8) 0.5363(4) 0.0296(15) Uani 1 1 d . . . . .
H30 H 0.0661 0.0556 0.5116 0.036 Uiso 1 1 calc R U . . .
H30A H 0.0759 0.1320 0.5798 0.036 Uiso 1 1 calc R U . . .
C31 C 0.03636(15) 0.2090(9) 0.5408(4) 0.0394(18) Uani 1 1 d . . . . .
H31 H 0.0369 0.3103 0.5638 0.047 Uiso 1 1 calc R U . . .
H31A H 0.0267 0.2261 0.4973 0.047 Uiso 1 1 calc R U . . .
C32 C 0.01959(17) 0.0920(10) 0.5752(5) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.0195 -0.0093 0.5534 0.072 Uiso 1 1 calc R U . . .
H32A H 0.0000 0.1292 0.5753 0.072 Uiso 1 1 calc R U . . .
H32B H 0.0284 0.0801 0.6193 0.072 Uiso 1 1 calc R U . . .
C33 C 0.14414(15) 0.4263(7) 0.5249(3) 0.0220(13) Uani 1 1 d . . . . .
H33 H 0.1279 0.4984 0.5273 0.026 Uiso 1 1 calc R U . . .
H33A H 0.1600 0.4887 0.5112 0.026 Uiso 1 1 calc R U . . .
C34 C 0.15329(15) 0.3638(7) 0.5916(3) 0.0255(14) Uani 1 1 d . . . . .
H34 H 0.1678 0.2810 0.5896 0.031 Uiso 1 1 calc R U . . .
H34A H 0.1367 0.3176 0.6095 0.031 Uiso 1 1 calc R U . . .
C35 C 0.16555(14) 0.4969(7) 0.6340(3) 0.0248(13) Uani 1 1 d . . . . .
H35 H 0.1810 0.5478 0.6136 0.030 Uiso 1 1 calc R U . . .
H35A H 0.1505 0.5759 0.6374 0.030 Uiso 1 1 calc R U . . .
C36 C 0.17724(16) 0.4448(8) 0.7007(3) 0.0295(15) Uani 1 1 d . . . . .
H36 H 0.1916 0.3617 0.6976 0.035 Uiso 1 1 calc R U . . .
H36A H 0.1616 0.3998 0.7224 0.035 Uiso 1 1 calc R U . . .
C37 C 0.19080(17) 0.5792(8) 0.7405(3) 0.0335(16) Uani 1 1 d . . . . .
H37 H 0.2075 0.6174 0.7214 0.050 Uiso 1 1 calc R U . . .
H37A H 0.1967 0.5426 0.7840 0.050 Uiso 1 1 calc R U . . .
H37B H 0.1770 0.6643 0.7417 0.050 Uiso 1 1 calc R U . . .
C38 C 0.16040(13) 0.2013(7) 0.4636(3) 0.0206(12) Uani 1 1 d . . . . .
H38 H 0.1532 0.1129 0.4360 0.025 Uiso 1 1 calc R U . . .
H38A H 0.1680 0.1568 0.5054 0.025 Uiso 1 1 calc R U . . .
C39 C 0.18487(14) 0.2772(8) 0.4339(3) 0.0256(14) Uani 1 1 d . . . . .
H39 H 0.1906 0.3751 0.4570 0.031 Uiso 1 1 calc R U . . .
H39A H 0.1787 0.3038 0.3888 0.031 Uiso 1 1 calc R U . . .
C40 C 0.21006(14) 0.1643(8) 0.4377(3) 0.0283(14) Uani 1 1 d . . . . .
H40 H 0.2166 0.1420 0.4831 0.034 Uiso 1 1 calc R U . . .
H40A H 0.2038 0.0644 0.4170 0.034 Uiso 1 1 calc R U . . .
C41 C 0.23490(16) 0.2296(10) 0.4057(4) 0.0401(18) Uani 1 1 d . . . . .
H41 H 0.2286 0.2480 0.3600 0.048 Uiso 1 1 calc R U . . .
H41A H 0.2406 0.3318 0.4253 0.048 Uiso 1 1 calc R U . . .
C42 C 0.26060(17) 0.1212(11) 0.4115(4) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.2675 0.1061 0.4566 0.071 Uiso 1 1 calc R U . . .
H42A H 0.2757 0.1680 0.3895 0.071 Uiso 1 1 calc R U . . .
H42B H 0.2551 0.0199 0.3920 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37599(4) 0.67054(19) 0.59802(7) 0.0295(4) Uani 1 1 d . . . . .
Cl2 Cl 0.00614(16) 0.5278(7) 0.17667(17) 0.162(3) Uani 0.950(12) 1 d . . P A 1
C43 C 0.0046(8) 0.689(3) 0.2251(14) 0.244(19) Uani 0.950(12) 1 d . . P A 1
H43A H 0.0243 0.7292 0.2332 0.292 Uiso 0.950(12) 1 calc R U P A 1
H43B H -0.0064 0.7693 0.1988 0.292 Uiso 0.950(12) 1 calc R U P A 1


_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 N2 1.349(9) . ?
C1 C2 1.365(12) . ?
C2 C3 1.391(11) . ?
C3 C4 1.388(11) . ?
C4 N2 1.375(9) . ?
C4 C5 1.456(9) . ?
C5 O1 1.278(8) . ?
C5 C6 1.399(9) . ?
C6 C7 1.400(9) . ?
C7 O2 1.328(7) . ?
C7 C8 1.435(9) . ?
C8 N3 1.369(8) . ?
C8 C9 1.397(9) . ?
C9 C10 1.398(10) . ?
C10 C11 1.384(10) . ?
C11 N3 1.349(9) . ?
C12 N1 1.333(9) . ?
C12 C13 1.380(10) . ?
C13 C14 1.361(11) . ?
C14 C15 1.389(11) . ?
C15 C16 1.397(10) . ?
C16 N1 1.361(8) . ?
C16 C17 1.469(10) . ?
C17 C18 1.393(10) . ?
C17 C22 1.421(9) . ?
C18 C19 1.356(11) . ?
C18 F1 1.367(8) . ?
C19 C20 1.394(10) . ?
C20 F2 1.355(8) . ?
C20 C21 1.374(10) . ?
C21 C22 1.389(9) . ?
C22 Pt1 1.978(6) . ?
N1 Pt1 1.992(5) . ?
O1 Pt1 2.065(4) . ?
O2 Pt1 1.967(4) . ?
N4 C33 1.510(8) . ?
N4 C38 1.514(8) . ?
N4 C28 1.520(8) . ?
N4 C23 1.522(8) . ?
C23 C24 1.514(9) . ?
C24 C25 1.539(9) . ?
C25 C26 1.507(10) . ?
C26 C27 1.525(10) . ?
C28 C29 1.533(8) . ?
C29 C30 1.526(9) . ?
C30 C31 1.519(9) . ?
C31 C32 1.512(10) . ?
C33 C34 1.521(8) . ?
C34 C35 1.521(9) . ?
C35 C36 1.519(9) . ?
C36 C37 1.521(10) . ?
C38 C39 1.522(8) . ?
C39 C40 1.528(9) . ?
C40 C41 1.525(10) . ?
C41 C42 1.522(11) . ?
Cl2 C43 1.72(3) . ?
C43 C43 1.18(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 108.3(7) . . ?
C1 C2 C3 107.5(7) . . ?
C4 C3 C2 108.1(7) . . ?
N2 C4 C3 106.1(6) . . ?
N2 C4 C5 121.7(6) . . ?
C3 C4 C5 132.0(7) . . ?
O1 C5 C6 125.7(6) . . ?
O1 C5 C4 116.7(6) . . ?
C6 C5 C4 117.6(6) . . ?
C5 C6 C7 127.1(6) . . ?
O2 C7 C6 124.9(6) . . ?
O2 C7 C8 117.1(5) . . ?
C6 C7 C8 118.0(6) . . ?
N3 C8 C9 106.3(6) . . ?
N3 C8 C7 122.2(6) . . ?
C9 C8 C7 131.4(6) . . ?
C8 C9 C10 107.9(6) . . ?
C11 C10 C9 107.1(6) . . ?
N3 C11 C10 108.0(6) . . ?
N1 C12 C13 122.1(7) . . ?
C14 C13 C12 118.6(7) . . ?
C13 C14 C15 120.6(7) . . ?
C14 C15 C16 118.6(7) . . ?
N1 C16 C15 120.0(6) . . ?
N1 C16 C17 112.8(6) . . ?
C15 C16 C17 127.2(6) . . ?
C18 C17 C22 118.4(6) . . ?
C18 C17 C16 126.2(6) . . ?
C22 C17 C16 115.4(6) . . ?
C19 C18 F1 117.9(6) . . ?
C19 C18 C17 123.2(7) . . ?
F1 C18 C17 118.9(6) . . ?
C18 C19 C20 116.7(6) . . ?
F2 C20 C21 120.5(6) . . ?
F2 C20 C19 116.0(6) . . ?
C21 C20 C19 123.5(6) . . ?
C20 C21 C22 118.8(6) . . ?
C21 C22 C17 119.3(6) . . ?
C21 C22 Pt1 127.6(5) . . ?
C17 C22 Pt1 113.0(5) . . ?
C12 N1 C16 120.1(6) . . ?
C12 N1 Pt1 123.4(5) . . ?
C16 N1 Pt1 116.5(4) . . ?
C1 N2 C4 110.1(6) . . ?
C11 N3 C8 110.6(6) . . ?
C5 O1 Pt1 123.3(4) . . ?
C7 O2 Pt1 124.9(4) . . ?
O2 Pt1 C22 93.8(2) . . ?
O2 Pt1 N1 175.51(19) . . ?
C22 Pt1 N1 82.0(2) . . ?
O2 Pt1 O1 92.38(17) . . ?
C22 Pt1 O1 173.2(2) . . ?
N1 Pt1 O1 91.7(2) . . ?
C33 N4 C38 110.6(5) . . ?
C33 N4 C28 112.2(5) . . ?
C38 N4 C28 105.1(4) . . ?
C33 N4 C23 106.1(4) . . ?
C38 N4 C23 111.3(5) . . ?
C28 N4 C23 111.7(5) . . ?
C24 C23 N4 116.1(5) . . ?
C23 C24 C25 110.5(5) . . ?
C26 C25 C24 116.0(6) . . ?
C25 C26 C27 112.5(6) . . ?
N4 C28 C29 115.8(5) . . ?
C30 C29 C28 108.4(5) . . ?
C31 C30 C29 113.1(6) . . ?
C32 C31 C30 112.1(6) . . ?
N4 C33 C34 116.6(5) . . ?
C33 C34 C35 109.4(5) . . ?
C36 C35 C34 113.7(5) . . ?
C35 C36 C37 112.1(6) . . ?
N4 C38 C39 116.4(5) . . ?
C38 C39 C40 109.5(5) . . ?
C41 C40 C39 112.4(6) . . ?
C42 C41 C40 113.0(7) . . ?
C43 C43 Cl2 124.9(13) 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
N2 C1 C2 C3 -0.2(11) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C2 C3 C4 N2 0.1(9) . . . . ?
C2 C3 C4 C5 -174.5(8) . . . . ?
N2 C4 C5 O1 -2.4(9) . . . . ?
C3 C4 C5 O1 171.5(8) . . . . ?
N2 C4 C5 C6 177.4(6) . . . . ?
C3 C4 C5 C6 -8.7(11) . . . . ?
O1 C5 C6 C7 3.4(11) . . . . ?
C4 C5 C6 C7 -176.4(6) . . . . ?
C5 C6 C7 O2 -7.0(10) . . . . ?
C5 C6 C7 C8 171.3(6) . . . . ?
O2 C7 C8 N3 8.4(8) . . . . ?
C6 C7 C8 N3 -170.0(6) . . . . ?
O2 C7 C8 C9 -175.5(6) . . . . ?
C6 C7 C8 C9 6.1(10) . . . . ?
N3 C8 C9 C10 0.3(7) . . . . ?
C7 C8 C9 C10 -176.3(6) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C9 C10 C11 N3 0.0(7) . . . . ?
N1 C12 C13 C14 -0.4(10) . . . . ?
C12 C13 C14 C15 1.0(11) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 C16 N1 0.4(10) . . . . ?
C14 C15 C16 C17 -179.0(6) . . . . ?
N1 C16 C17 C18 175.6(6) . . . . ?
C15 C16 C17 C18 -5.0(10) . . . . ?
N1 C16 C17 C22 -2.5(8) . . . . ?
C15 C16 C17 C22 176.8(6) . . . . ?
C22 C17 C18 C19 -1.4(10) . . . . ?
C16 C17 C18 C19 -179.4(6) . . . . ?
C22 C17 C18 F1 177.9(5) . . . . ?
C16 C17 C18 F1 -0.1(10) . . . . ?
F1 C18 C19 C20 -179.2(6) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C18 C19 C20 F2 178.8(6) . . . . ?
C18 C19 C20 C21 -0.5(10) . . . . ?
F2 C20 C21 C22 -177.0(6) . . . . ?
C19 C20 C21 C22 2.2(10) . . . . ?
C20 C21 C22 C17 -3.4(9) . . . . ?
C20 C21 C22 Pt1 171.4(5) . . . . ?
C18 C17 C22 C21 3.1(9) . . . . ?
C16 C17 C22 C21 -178.7(5) . . . . ?
C18 C17 C22 Pt1 -172.5(5) . . . . ?
C16 C17 C22 Pt1 5.8(7) . . . . ?
C13 C12 N1 C16 -0.2(10) . . . . ?
C13 C12 N1 Pt1 -178.5(5) . . . . ?
C15 C16 N1 C12 0.2(9) . . . . ?
C17 C16 N1 C12 179.6(5) . . . . ?
C15 C16 N1 Pt1 178.6(5) . . . . ?
C17 C16 N1 Pt1 -2.0(7) . . . . ?
C2 C1 N2 C4 0.3(9) . . . . ?
C3 C4 N2 C1 -0.2(8) . . . . ?
C5 C4 N2 C1 175.1(6) . . . . ?
C10 C11 N3 C8 0.3(7) . . . . ?
C9 C8 N3 C11 -0.4(7) . . . . ?
C7 C8 N3 C11 176.6(5) . . . . ?
C6 C5 O1 Pt1 9.2(8) . . . . ?
C4 C5 O1 Pt1 -171.0(4) . . . . ?
C6 C7 O2 Pt1 -3.3(8) . . . . ?
C8 C7 O2 Pt1 178.4(4) . . . . ?
C33 N4 C23 C24 177.1(5) . . . . ?
C38 N4 C23 C24 56.7(7) . . . . ?
C28 N4 C23 C24 -60.4(7) . . . . ?
N4 C23 C24 C25 -163.2(5) . . . . ?
C23 C24 C25 C26 -73.2(8) . . . . ?
C24 C25 C26 C27 -176.8(6) . . . . ?
C33 N4 C28 C29 60.6(7) . . . . ?
C38 N4 C28 C29 -179.1(5) . . . . ?
C23 N4 C28 C29 -58.3(7) . . . . ?
N4 C28 C29 C30 -167.8(6) . . . . ?
C28 C29 C30 C31 -170.5(6) . . . . ?
C29 C30 C31 C32 -177.2(7) . . . . ?
C38 N4 C33 C34 -63.1(7) . . . . ?
C28 N4 C33 C34 54.0(7) . . . . ?
C23 N4 C33 C34 176.2(5) . . . . ?
N4 C33 C34 C35 171.1(5) . . . . ?
C33 C34 C35 C36 -176.0(6) . . . . ?
C34 C35 C36 C37 176.8(6) . . . . ?
C33 N4 C38 C39 -68.3(7) . . . . ?
C28 N4 C38 C39 170.3(5) . . . . ?
C23 N4 C38 C39 49.3(7) . . . . ?
N4 C38 C39 C40 170.2(5) . . . . ?
C38 C39 C40 C41 177.1(6) . . . . ?
C39 C40 C41 C42 177.7(6) . . . . ?

_refine_diff_density_max         7.060
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.175

####################################################################### 
# 
# 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_kk-10-2_sqd
_database_code_depnum_ccdc_archive 'CCDC 2158668'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;

_vrf_PLAT342_kk-10-2_sqd         
;
PROBLEM: 
Low Bond Precision on C-C Bonds ............... 0.02792 Ang.

RESPONSE: Although several crystallization conditions were 
used, the crystal was small. Therefore, it was difficult to 
obtain good data quality. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C23 H19 N3 O3 Pt, C16 H36 N, Cl, 4 C H Cl3'
_chemical_formula_sum            'C112 H116 Cl13 N13 O12 Pt4'
_chemical_formula_weight         3077.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 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 0.1812 0.2072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.3179 10.3664 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

_cell_length_a                   22.024(2)
_cell_length_b                   22.024(2)
_cell_length_c                   21.509(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10434(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    104380
_cell_measurement_theta_min      1.492
_cell_measurement_theta_max      29.238

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_F_000             6032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    8.010
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81082
_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            104380
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         29.238
_diffrn_reflns_theta_full        29.110
_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             4784
_reflns_number_gt                3749
_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       '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)+(0.0797P)²+89.6370P] 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         4784
_refine_ls_number_parameters     309
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1029
_refine_ls_wR_factor_ref         0.2525
_refine_ls_wR_factor_gt          0.2296
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_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 0.7142(9) 0.6320(10) 0.3943(11) 0.122(6) Uani 1 1 d . . . . .
H1 H 0.7548 0.6395 0.3813 0.146 Uiso 1 1 calc R U . . .
C2 C 0.6728(10) 0.6006(9) 0.3604(10) 0.116(6) Uani 1 1 d . . . . .
H2 H 0.6786 0.5837 0.3202 0.139 Uiso 1 1 calc R U . . .
N5 N 0.6221(8) 0.5982(7) 0.3948(7) 0.116(5) Uani 1 1 d . . . . .
H3 H 0.5880 0.5804 0.3837 0.139 Uiso 1 1 calc R U . . .
C4 C 0.6316(8) 0.6279(7) 0.4503(8) 0.098(5) Uani 1 1 d . . . . .
C5 C 0.5832(7) 0.6341(7) 0.4967(8) 0.091(4) Uani 1 1 d . . . . .
C6 C 0.5935(8) 0.6677(8) 0.5479(8) 0.098(5) Uani 1 1 d . . . . .
H6 H 0.6313 0.6883 0.5494 0.117 Uiso 1 1 calc R U . . .
C7 C 0.5533(7) 0.6762(6) 0.6018(9) 0.090(5) Uani 1 1 d . . . . .
C8 C 0.5705(6) 0.7143(6) 0.6519(7) 0.080(4) Uani 1 1 d . . . . .
C9 C 0.5361(7) 0.7309(7) 0.7006(7) 0.089(4) Uani 1 1 d . . . . .
H9 H 0.4956 0.7180 0.7085 0.107 Uiso 1 1 calc R U . . .
C10 C 0.5710(9) 0.7712(8) 0.7384(7) 0.103(5) Uani 1 1 d . . . . .
H10 H 0.5579 0.7903 0.7756 0.124 Uiso 1 1 calc R U . . .
C11 C 0.6256(7) 0.7770(7) 0.7113(8) 0.093(4) Uani 1 1 d . . . . .
H11 H 0.6588 0.8000 0.7268 0.111 Uiso 1 1 calc R U . . .
C12 C 0.4441(9) 0.5221(7) 0.4335(9) 0.102(5) Uani 1 1 d . . . . .
H12 H 0.4856 0.5308 0.4255 0.122 Uiso 1 1 calc R U . . .
C13 C 0.4134(9) 0.4839(8) 0.3932(11) 0.122(6) Uani 1 1 d . . . . .
H13 H 0.4321 0.4692 0.3563 0.146 Uiso 1 1 calc R U . . .
C14 C 0.3535(10) 0.4674(8) 0.4086(11) 0.120(6) Uani 1 1 d . . . . .
H14 H 0.3316 0.4399 0.3829 0.143 Uiso 1 1 calc R U . . .
C15 C 0.3265(10) 0.4915(8) 0.4611(11) 0.118(6) Uani 1 1 d . . . . .
H15 H 0.2858 0.4817 0.4718 0.142 Uiso 1 1 calc R U . . .
C16 C 0.3610(7) 0.5307(7) 0.4978(10) 0.099(4) Uani 1 1 d . . . . .
C17 C 0.3400(8) 0.5568(7) 0.5562(9) 0.099(4) Uani 1 1 d . . . . .
C18 C 0.2832(8) 0.5459(8) 0.5820(10) 0.104(5) Uani 1 1 d . . . . .
H18 H 0.2540 0.5221 0.5605 0.125 Uiso 1 1 calc R U . . .
C19 C 0.2705(7) 0.5698(8) 0.6382(10) 0.104(5) Uani 1 1 d . . . . .
C20 C 0.1696(8) 0.5306(9) 0.6367(12) 0.147(8) Uani 1 1 d . . . . .
H20 H 0.1653 0.5495 0.5957 0.220 Uiso 1 1 calc R U . . .
H20A H 0.1310 0.5335 0.6592 0.220 Uiso 1 1 calc R U . . .
H20B H 0.1808 0.4878 0.6317 0.220 Uiso 1 1 calc R U . . .
C21 C 0.3130(9) 0.6047(8) 0.6714(9) 0.112(6) Uani 1 1 d . . . . .
H21 H 0.3033 0.6208 0.7111 0.134 Uiso 1 1 calc R U . . .
C22 C 0.3697(8) 0.6151(8) 0.6446(9) 0.107(5) Uani 1 1 d . . . . .
H22 H 0.3983 0.6394 0.6664 0.129 Uiso 1 1 calc R U . . .
C23 C 0.3858(8) 0.5910(8) 0.5869(10) 0.103(5) Uani 1 1 d . . . . .
C30 C 0.6899(7) 0.6518(7) 0.4505(8) 0.092(4) Uani 1 1 d . . . . .
H1A H 0.7087 0.6760 0.4816 0.111 Uiso 1 1 calc R U . . .
N2 N 0.6249(5) 0.7443(5) 0.6583(6) 0.086(3) Uani 1 1 d . . . . .
H2A H 0.6550 0.7424 0.6315 0.103 Uiso 1 1 calc R U . . .
N3 N 0.4177(6) 0.5473(5) 0.4836(7) 0.094(4) Uani 1 1 d . . . . .
O1 O 0.4989(4) 0.6543(4) 0.6051(5) 0.094(3) Uani 1 1 d . . . . .
O2 O 0.5337(5) 0.6041(4) 0.4836(5) 0.091(3) Uani 1 1 d . . . . .
Pt1 Pt 0.46049(3) 0.60058(3) 0.54100(4) 0.1007(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7500 0.7500 0.5739(4) 0.095(2) Uani 1 4 d S T P . .
C24 C 0.1823(14) 0.6125(12) 0.8211(13) 0.197(13) Uani 1 1 d D . . . .
H24 H 0.1975 0.5744 0.8035 0.296 Uiso 1 1 calc R U . . .
H24A H 0.1837 0.6444 0.7893 0.296 Uiso 1 1 calc R U . . .
H24B H 0.1403 0.6070 0.8350 0.296 Uiso 1 1 calc R U . . .
C25 C 0.2217(11) 0.6309(12) 0.8761(13) 0.159(9) Uani 1 1 d D . . . .
H25 H 0.2268 0.5938 0.9015 0.191 Uiso 1 1 calc R U . . .
H25A H 0.2622 0.6404 0.8587 0.191 Uiso 1 1 calc R U . . .
C26 C 0.2080(12) 0.6793(11) 0.9193(13) 0.160(9) Uani 1 1 d . . . . .
H26 H 0.1713 0.6678 0.9432 0.192 Uiso 1 1 calc R U . . .
H26A H 0.1980 0.7163 0.8953 0.192 Uiso 1 1 calc R U . . .
C27 C 0.2561(11) 0.6938(9) 0.9628(10) 0.131(7) Uani 1 1 d . . . . .
H27 H 0.2945 0.6965 0.9391 0.157 Uiso 1 1 calc R U . . .
H27A H 0.2601 0.6593 0.9920 0.157 Uiso 1 1 calc R U . . .
N4 N 0.2500 0.7500 1.0000 0.110(8) Uani 1 4 d S T P . .
O3 O 0.2159(5) 0.5613(6) 0.6710(7) 0.126(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.36(2) . ?
C1 C30 1.39(2) . ?
C1 H1 0.9500 . ?
C2 N5 1.34(2) . ?
C2 H2 0.9500 . ?
N5 C4 1.377(19) . ?
N5 H3 0.8800 . ?
C4 C30 1.39(2) . ?
C4 C5 1.47(2) . ?
C5 O2 1.306(17) . ?
C5 C6 1.35(2) . ?
C6 C7 1.47(2) . ?
C6 H6 0.9500 . ?
C7 O1 1.294(17) . ?
C7 C8 1.42(2) . ?
C8 C9 1.344(19) . ?
C8 N2 1.374(17) . ?
C9 C10 1.43(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.34(2) . ?
C10 H10 0.9500 . ?
C11 N2 1.350(18) . ?
C11 H11 0.9500 . ?
C12 N3 1.34(2) . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C15 H15 0.9500 . ?
C16 N3 1.34(2) . ?
C16 C17 1.46(3) . ?
C17 C18 1.39(2) . ?
C17 C23 1.42(2) . ?
C18 C19 1.35(2) . ?
C18 H18 0.9500 . ?
C19 C21 1.40(2) . ?
C19 O3 1.408(19) . ?
C20 O3 1.43(2) . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.39(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 Pt1 1.930(17) . ?
C30 H1A 0.9500 . ?
N2 H2A 0.8800 . ?
N3 Pt1 1.946(12) . ?
O1 Pt1 2.005(10) . ?
O2 Pt1 2.033(11) . ?
C24 C25 1.522(10) . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.45(3) . ?
C25 H25 0.9900 . ?
C25 H25A 0.9900 . ?
C26 C27 1.45(3) . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 N4 1.480(19) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
N4 C27 1.480(19) 15_667 ?
N4 C27 1.480(19) 16_567 ?
N4 C27 1.480(19) 2_565 ?

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 C30 111.6(18) . . ?
C2 C1 H1 124.2 . . ?
C30 C1 H1 124.2 . . ?
N5 C2 C1 106.4(18) . . ?
N5 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 N5 C4 109.5(16) . . ?
C2 N5 H3 125.2 . . ?
C4 N5 H3 125.2 . . ?
N5 C4 C30 108.9(16) . . ?
N5 C4 C5 121.6(17) . . ?
C30 C4 C5 129.4(17) . . ?
O2 C5 C6 126.6(16) . . ?
O2 C5 C4 114.3(15) . . ?
C6 C5 C4 119.1(16) . . ?
C5 C6 C7 127.9(16) . . ?
C5 C6 H6 116.0 . . ?
C7 C6 H6 116.0 . . ?
O1 C7 C8 115.2(16) . . ?
O1 C7 C6 123.6(15) . . ?
C8 C7 C6 121.0(14) . . ?
C9 C8 N2 106.5(14) . . ?
C9 C8 C7 127.0(14) . . ?
N2 C8 C7 126.4(15) . . ?
C8 C9 C10 107.9(14) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
C11 C10 C9 107.2(15) . . ?
C11 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
C10 C11 N2 107.7(14) . . ?
C10 C11 H11 126.1 . . ?
N2 C11 H11 126.1 . . ?
N3 C12 C13 122.8(19) . . ?
N3 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 118(2) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 120(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 118(2) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
N3 C16 C15 123(2) . . ?
N3 C16 C17 112.6(14) . . ?
C15 C16 C17 124.1(18) . . ?
C18 C17 C23 123.1(18) . . ?
C18 C17 C16 124.1(16) . . ?
C23 C17 C16 112.7(16) . . ?
C19 C18 C17 118.4(17) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C21 122.1(17) . . ?
C18 C19 O3 125.1(17) . . ?
C21 C19 O3 112.7(19) . . ?
O3 C20 H20 109.5 . . ?
O3 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C21 C19 118.5(18) . . ?
C22 C21 H21 120.8 . . ?
C19 C21 H21 120.8 . . ?
C21 C22 C23 122.2(17) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C17 115.7(16) . . ?
C22 C23 Pt1 129.1(14) . . ?
C17 C23 Pt1 115.1(15) . . ?
C4 C30 C1 103.5(16) . . ?
C4 C30 H1A 128.2 . . ?
C1 C30 H1A 128.2 . . ?
C11 N2 C8 110.6(13) . . ?
C11 N2 H2A 124.7 . . ?
C8 N2 H2A 124.7 . . ?
C16 N3 C12 118.3(15) . . ?
C16 N3 Pt1 118.2(13) . . ?
C12 N3 Pt1 123.2(12) . . ?
C7 O1 Pt1 124.9(11) . . ?
C5 O2 Pt1 123.3(10) . . ?
C23 Pt1 N3 81.2(8) . . ?
C23 Pt1 O1 94.1(7) . . ?
N3 Pt1 O1 175.2(6) . . ?
C23 Pt1 O2 172.4(7) . . ?
N3 Pt1 O2 91.2(6) . . ?
O1 Pt1 O2 93.5(4) . . ?
C25 C24 H24 109.5 . . ?
C25 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C26 C25 C24 125(2) . . ?
C26 C25 H25 106.0 . . ?
C24 C25 H25 106.0 . . ?
C26 C25 H25A 106.0 . . ?
C24 C25 H25A 106.0 . . ?
H25 C25 H25A 106.3 . . ?
C25 C26 C27 115(2) . . ?
C25 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
H26 C26 H26A 107.5 . . ?
C26 C27 N4 117.9(19) . . ?
C26 C27 H27 107.8 . . ?
N4 C27 H27 107.8 . . ?
C26 C27 H27A 107.8 . . ?
N4 C27 H27A 107.8 . . ?
H27 C27 H27A 107.2 . . ?
C27 N4 C27 114.5(16) 15_667 16_567 ?
C27 N4 C27 107.0(8) 15_667 2_565 ?
C27 N4 C27 107.0(8) 16_567 2_565 ?
C27 N4 C27 107.0(8) 15_667 . ?
C27 N4 C27 107.0(8) 16_567 . ?
C27 N4 C27 114.5(16) 2_565 . ?
C19 O3 C20 114.4(16) . . ?

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
C30 C1 C2 N5 -2(2) . . . . ?
C1 C2 N5 C4 0(2) . . . . ?
C2 N5 C4 C30 2(2) . . . . ?
C2 N5 C4 C5 178.2(16) . . . . ?
N5 C4 C5 O2 7(2) . . . . ?
C30 C4 C5 O2 -177.9(16) . . . . ?
N5 C4 C5 C6 -174.8(16) . . . . ?
C30 C4 C5 C6 1(3) . . . . ?
O2 C5 C6 C7 3(3) . . . . ?
C4 C5 C6 C7 -175.3(15) . . . . ?
C5 C6 C7 O1 -4(3) . . . . ?
C5 C6 C7 C8 -178.8(16) . . . . ?
O1 C7 C8 C9 -2(2) . . . . ?
C6 C7 C8 C9 172.8(15) . . . . ?
O1 C7 C8 N2 -178.0(13) . . . . ?
C6 C7 C8 N2 -3(2) . . . . ?
N2 C8 C9 C10 -1.2(17) . . . . ?
C7 C8 C9 C10 -177.9(14) . . . . ?
C8 C9 C10 C11 -0.6(19) . . . . ?
C9 C10 C11 N2 2.2(18) . . . . ?
N3 C12 C13 C14 -5(3) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C14 C15 C16 N3 2(3) . . . . ?
C14 C15 C16 C17 -176.4(17) . . . . ?
N3 C16 C17 C18 -178.9(15) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
N3 C16 C17 C23 -4(2) . . . . ?
C15 C16 C17 C23 175.1(15) . . . . ?
C23 C17 C18 C19 1(3) . . . . ?
C16 C17 C18 C19 176.0(16) . . . . ?
C17 C18 C19 C21 -1(3) . . . . ?
C17 C18 C19 O3 -178.0(15) . . . . ?
C18 C19 C21 C22 1(3) . . . . ?
O3 C19 C21 C22 178.4(15) . . . . ?
C19 C21 C22 C23 -1(3) . . . . ?
C21 C22 C23 C17 2(3) . . . . ?
C21 C22 C23 Pt1 178.9(13) . . . . ?
C18 C17 C23 C22 -2(2) . . . . ?
C16 C17 C23 C22 -177.2(15) . . . . ?
C18 C17 C23 Pt1 -179.3(13) . . . . ?
C16 C17 C23 Pt1 5.3(18) . . . . ?
N5 C4 C30 C1 -2.9(19) . . . . ?
C5 C4 C30 C1 -178.7(18) . . . . ?
C2 C1 C30 C4 3(2) . . . . ?
C10 C11 N2 C8 -3.0(18) . . . . ?
C9 C8 N2 C11 2.6(16) . . . . ?
C7 C8 N2 C11 179.4(13) . . . . ?
C15 C16 N3 C12 -4(2) . . . . ?
C17 C16 N3 C12 174.3(14) . . . . ?
C15 C16 N3 Pt1 -178.3(13) . . . . ?
C17 C16 N3 Pt1 0.4(18) . . . . ?
C13 C12 N3 C16 6(2) . . . . ?
C13 C12 N3 Pt1 179.5(13) . . . . ?
C8 C7 O1 Pt1 178.7(9) . . . . ?
C6 C7 O1 Pt1 4.1(19) . . . . ?
C6 C5 O2 Pt1 -1(2) . . . . ?
C4 C5 O2 Pt1 176.9(10) . . . . ?
C24 C25 C26 C27 -172(2) . . . . ?
C25 C26 C27 N4 168.5(18) . . . . ?
C26 C27 N4 C27 -177(2) . . . 15_667 ?
C26 C27 N4 C27 60.3(15) . . . 16_567 ?
C26 C27 N4 C27 -58.1(18) . . . 2_565 ?
C18 C19 O3 C20 -8(2) . . . . ?
C21 C19 O3 C20 174.8(16) . . . . ?

_refine_diff_density_max         2.043
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.120


# SQUEEZE RESULTS (Version = 300517)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.250 0.250 0.194 21 7 ' '
2 0.007 0.507 0.250 126 4 ' '
3 0.493 0.993 0.250 126 4 ' '
4 0.507 0.493 0.250 126 4 ' '
5 0.993 0.007 0.250 126 4 ' '
6 0.250 0.750 0.250 29 12 ' '
7 0.750 0.250 0.250 29 12 ' '
8 0.750 0.750 0.306 21 7 ' '
9 0.250 0.250 0.694 21 7 ' '
10 0.007 0.993 0.750 126 4 ' '
11 0.493 0.507 0.750 126 4 ' '
12 0.507 0.007 0.750 126 4 ' '
13 0.993 0.493 0.750 126 4 ' '
14 0.250 0.750 0.750 29 12 ' '
15 0.750 0.250 0.750 29 12 ' '
16 0.750 0.750 0.806 21 7 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'The unit cell contains 4 chloroform molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.'
