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

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

data_jk578
_database_code_depnum_ccdc_archive 'CCDC 1975187'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT971_jk578               
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Pt1             2.36 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Pt1 and I1 probably because of Fourier truncation ripples.
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H42 N4 O P Pt 1+, I 1-, C6 H6'
_chemical_formula_sum            'C33 H48 I N4 O P Pt'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into a benzene solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         869.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
_chemical_absolute_configuration .

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

_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.
;

_cell_length_a                   24.4749(4)
_cell_length_b                   22.6183(4)
_cell_length_c                   12.7406(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7053.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    39459
_cell_measurement_theta_min      2.4510
_cell_measurement_theta_max      32.2130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.930
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105399
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10733
_reflns_number_gt                8565
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+31.8478P] 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         10733
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
Pt1 Pt 0.38435(2) 0.69501(2) 0.36193(2) 0.01585(4) Uani 1 1 d . . . . .
I1 I 0.33415(2) 0.53353(2) 0.91977(2) 0.02868(7) Uani 1 1 d . . . . .
P1 P 0.53932(4) 0.65564(4) 0.62080(8) 0.01829(19) Uani 1 1 d . . . . .
O1 O 0.57827(11) 0.62875(12) 0.5210(2) 0.0209(6) Uani 1 1 d . . . . .
N11 N 0.44123(13) 0.63994(14) 0.2717(2) 0.0182(6) Uani 1 1 d . . . . .
N12 N 0.50943(13) 0.63581(14) 0.3971(3) 0.0182(6) Uani 1 1 d . . . . .
N2 N 0.33111(13) 0.63749(15) 0.2638(3) 0.0202(6) Uani 1 1 d . . . . .
N3 N 0.36989(13) 0.62306(14) 0.4670(3) 0.0223(7) Uani 1 1 d . . . . .
C1 C 0.32569(16) 0.74230(18) 0.4388(3) 0.0228(8) Uani 1 1 d . . . . .
H1A H 0.328200 0.783998 0.418494 0.034 Uiso 1 1 calc R U . . .
H1B H 0.331191 0.738666 0.514765 0.034 Uiso 1 1 calc R U . . .
H1C H 0.289527 0.726954 0.420216 0.034 Uiso 1 1 calc R U . . .
C2 C 0.43792(15) 0.74514(17) 0.4483(3) 0.0193(7) Uani 1 1 d . . . . .
H2A H 0.420936 0.783164 0.465446 0.029 Uiso 1 1 calc R U . . .
H2B H 0.471236 0.751962 0.407372 0.029 Uiso 1 1 calc R U . . .
H2C H 0.447163 0.724212 0.513259 0.029 Uiso 1 1 calc R U . . .
C3 C 0.38961(18) 0.76257(18) 0.2555(3) 0.0264(9) Uani 1 1 d . . . . .
H3A H 0.355544 0.764919 0.215257 0.040 Uiso 1 1 calc R U . . .
H3B H 0.420187 0.755194 0.207586 0.040 Uiso 1 1 calc R U . . .
H3C H 0.395603 0.799951 0.292638 0.040 Uiso 1 1 calc R U . . .
C11 C 0.36060(18) 0.6341(2) 0.1617(3) 0.0257(9) Uani 1 1 d . . . . .
H11A H 0.355640 0.671565 0.122694 0.031 Uiso 1 1 calc R U . . .
H11B H 0.345065 0.601671 0.118786 0.031 Uiso 1 1 calc R U . . .
C12 C 0.42083(17) 0.62310(18) 0.1791(3) 0.0221(8) Uani 1 1 d . . . . .
C13 C 0.45262(18) 0.59448(19) 0.1016(3) 0.0249(8) Uani 1 1 d . . . . .
H13 H 0.436867 0.583214 0.036501 0.030 Uiso 1 1 calc R U . . .
C14 C 0.50624(18) 0.58340(19) 0.1222(3) 0.0254(8) Uani 1 1 d . . . . .
H14 H 0.528914 0.566599 0.069537 0.031 Uiso 1 1 calc R U . . .
C15 C 0.52813(16) 0.59694(17) 0.2221(3) 0.0201(7) Uani 1 1 d . . . . .
C16 C 0.58225(17) 0.58295(18) 0.2526(3) 0.0229(8) Uani 1 1 d . . . . .
H16 H 0.606982 0.565650 0.204031 0.027 Uiso 1 1 calc R U . . .
C17 C 0.59814(16) 0.59473(17) 0.3526(3) 0.0215(8) Uani 1 1 d . . . . .
H17 H 0.634193 0.586010 0.375511 0.026 Uiso 1 1 calc R U . . .
C18 C 0.55936(15) 0.62050(16) 0.4223(3) 0.0180(7) Uani 1 1 d . . . . .
C19 C 0.49384(16) 0.62477(16) 0.2968(3) 0.0187(7) Uani 1 1 d . . . . .
C21 C 0.27471(17) 0.6588(2) 0.2452(4) 0.0297(9) Uani 1 1 d . . . . .
H21A H 0.254302 0.658315 0.311324 0.044 Uiso 1 1 calc R U . . .
H21B H 0.256610 0.633013 0.194105 0.044 Uiso 1 1 calc R U . . .
H21C H 0.275918 0.699290 0.217721 0.044 Uiso 1 1 calc R U . . .
C31 C 0.32922(17) 0.57756(18) 0.3144(3) 0.0240(8) Uani 1 1 d . . . . .
H31A H 0.357452 0.552079 0.281973 0.029 Uiso 1 1 calc R U . . .
H31B H 0.293160 0.559381 0.300367 0.029 Uiso 1 1 calc R U . . .
C32 C 0.33851(16) 0.57959(17) 0.4316(3) 0.0215(8) Uani 1 1 d . . . . .
C33 C 0.31732(17) 0.53606(18) 0.4978(4) 0.0269(9) Uani 1 1 d . . . . .
H33 H 0.294696 0.505504 0.470772 0.032 Uiso 1 1 calc R U . . .
C34 C 0.33006(17) 0.53840(19) 0.6039(4) 0.0270(9) Uani 1 1 d . . . . .
H34 H 0.316043 0.509356 0.650593 0.032 Uiso 1 1 calc R U . . .
C35 C 0.36336(17) 0.58338(19) 0.6417(3) 0.0250(8) Uani 1 1 d . . . . .
H35 H 0.372764 0.585440 0.713910 0.030 Uiso 1 1 calc R U . . .
C36 C 0.38247(16) 0.62505(18) 0.5713(3) 0.0214(7) Uani 1 1 d . . . . .
H36 H 0.405106 0.656109 0.596343 0.026 Uiso 1 1 calc R U . . .
C41 C 0.54357(18) 0.58918(18) 0.7089(3) 0.0254(8) Uani 1 1 d . . . . .
C42 C 0.5998(2) 0.5723(2) 0.7512(4) 0.0358(11) Uani 1 1 d . . . . .
H42A H 0.625589 0.568516 0.692718 0.054 Uiso 1 1 calc R U . . .
H42B H 0.597347 0.534530 0.788603 0.054 Uiso 1 1 calc R U . . .
H42C H 0.612672 0.603038 0.799516 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5211(2) 0.5385(2) 0.6421(4) 0.0380(11) Uani 1 1 d . . . . .
H43A H 0.486977 0.550965 0.608431 0.057 Uiso 1 1 calc R U . . .
H43B H 0.514018 0.504100 0.686898 0.057 Uiso 1 1 calc R U . . .
H43C H 0.547867 0.527873 0.588064 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5045(2) 0.6006(2) 0.8015(4) 0.0337(10) Uani 1 1 d . . . . .
H44A H 0.518788 0.632983 0.844552 0.051 Uiso 1 1 calc R U . . .
H44B H 0.501580 0.564723 0.844265 0.051 Uiso 1 1 calc R U . . .
H44C H 0.468364 0.611291 0.774466 0.051 Uiso 1 1 calc R U . . .
C51 C 0.58932(16) 0.71400(18) 0.6603(3) 0.0219(8) Uani 1 1 d . . . . .
C52 C 0.64973(18) 0.6969(2) 0.6603(4) 0.0343(11) Uani 1 1 d . . . . .
H52A H 0.657623 0.672485 0.721997 0.051 Uiso 1 1 calc R U . . .
H52B H 0.672182 0.732788 0.662547 0.051 Uiso 1 1 calc R U . . .
H52C H 0.658138 0.674574 0.596447 0.051 Uiso 1 1 calc R U . . .
C53 C 0.57300(19) 0.7380(2) 0.7679(4) 0.0301(9) Uani 1 1 d . . . . .
H53A H 0.534001 0.747865 0.767674 0.045 Uiso 1 1 calc R U . . .
H53B H 0.594345 0.773650 0.783307 0.045 Uiso 1 1 calc R U . . .
H53C H 0.580179 0.708030 0.821595 0.045 Uiso 1 1 calc R U . . .
C54 C 0.5803(2) 0.7630(2) 0.5780(4) 0.0339(10) Uani 1 1 d . . . . .
H54A H 0.589591 0.747908 0.508127 0.051 Uiso 1 1 calc R U . . .
H54B H 0.603696 0.796960 0.594499 0.051 Uiso 1 1 calc R U . . .
H54C H 0.541945 0.775404 0.578959 0.051 Uiso 1 1 calc R U . . .
C61 C 0.75560(18) 0.5886(2) 0.7613(4) 0.0299(9) Uani 1 1 d . . . . .
H61 H 0.756804 0.562503 0.702866 0.036 Uiso 1 1 calc R U . . .
C62 C 0.72904(19) 0.5714(2) 0.8533(4) 0.0300(9) Uani 1 1 d . . . . .
H62 H 0.712092 0.533698 0.858014 0.036 Uiso 1 1 calc R U . . .
C63 C 0.7277(2) 0.6099(2) 0.9376(4) 0.0322(10) Uani 1 1 d . . . . .
H63 H 0.709487 0.598594 1.000387 0.039 Uiso 1 1 calc R U . . .
C64 C 0.7526(2) 0.6648(2) 0.9315(4) 0.0329(10) Uani 1 1 d . . . . .
H64 H 0.751495 0.690939 0.989856 0.039 Uiso 1 1 calc R U . . .
C65 C 0.7792(2) 0.6817(2) 0.8395(4) 0.0330(10) Uani 1 1 d . . . . .
H65 H 0.796442 0.719260 0.834832 0.040 Uiso 1 1 calc R U . . .
C66 C 0.78014(18) 0.6434(2) 0.7552(4) 0.0319(10) Uani 1 1 d . . . . .
H66 H 0.797921 0.654953 0.692169 0.038 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
Pt1 C1 2.041(4) . ?
Pt1 C3 2.047(4) . ?
Pt1 C2 2.053(4) . ?
Pt1 N3 2.137(3) . ?
Pt1 N11 2.193(3) . ?
Pt1 N2 2.226(3) . ?
P1 O1 1.702(3) . ?
P1 C51 1.869(4) . ?
P1 C41 1.879(4) . ?
O1 C18 1.353(5) . ?
N11 C12 1.336(5) . ?
N11 C19 1.370(5) . ?
N12 C18 1.310(5) . ?
N12 C19 1.357(5) . ?
N2 C21 1.481(5) . ?
N2 C11 1.490(5) . ?
N2 C31 1.502(5) . ?
N3 C32 1.327(5) . ?
N3 C36 1.364(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C12 1.512(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.414(6) . ?
C13 C14 1.362(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(6) . ?
C15 C19 1.416(5) . ?
C16 C17 1.359(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.424(5) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.511(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.396(6) . ?
C33 C34 1.389(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.527(6) . ?
C41 C43 1.531(6) . ?
C41 C44 1.539(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C53 1.527(6) . ?
C51 C52 1.528(6) . ?
C51 C54 1.542(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C66 1.381(7) . ?
C61 C62 1.396(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C3 88.34(17) . . ?
C1 Pt1 C2 84.40(16) . . ?
C3 Pt1 C2 84.41(17) . . ?
C1 Pt1 N3 88.96(15) . . ?
C3 Pt1 N3 173.70(15) . . ?
C2 Pt1 N3 100.99(15) . . ?
C1 Pt1 N11 174.70(14) . . ?
C3 Pt1 N11 92.10(15) . . ?
C2 Pt1 N11 100.90(14) . . ?
N3 Pt1 N11 90.06(12) . . ?
C1 Pt1 N2 99.46(14) . . ?
C3 Pt1 N2 95.79(15) . . ?
C2 Pt1 N2 176.13(14) . . ?
N3 Pt1 N2 79.05(14) . . ?
N11 Pt1 N2 75.24(12) . . ?
O1 P1 C51 94.98(16) . . ?
O1 P1 C41 97.44(17) . . ?
C51 P1 C41 111.6(2) . . ?
C18 O1 P1 123.5(2) . . ?
C12 N11 C19 119.1(3) . . ?
C12 N11 Pt1 112.8(3) . . ?
C19 N11 Pt1 128.0(3) . . ?
C18 N12 C19 116.4(3) . . ?
C21 N2 C11 109.2(3) . . ?
C21 N2 C31 109.5(3) . . ?
C11 N2 C31 110.1(3) . . ?
C21 N2 Pt1 116.4(3) . . ?
C11 N2 Pt1 103.7(2) . . ?
C31 N2 Pt1 107.7(2) . . ?
C32 N3 C36 119.1(3) . . ?
C32 N3 Pt1 116.6(3) . . ?
C36 N3 Pt1 123.2(3) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C11 C12 110.6(3) . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N11 C12 C13 122.8(4) . . ?
N11 C12 C11 116.6(3) . . ?
C13 C12 C11 120.6(4) . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 123.6(4) . . ?
C14 C15 C19 118.5(4) . . ?
C16 C15 C19 118.0(4) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N12 C18 O1 120.7(3) . . ?
N12 C18 C17 125.2(4) . . ?
O1 C18 C17 114.1(3) . . ?
N12 C19 N11 116.0(3) . . ?
N12 C19 C15 123.2(4) . . ?
N11 C19 C15 120.7(4) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 113.1(3) . . ?
N2 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N2 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N3 C32 C33 122.2(4) . . ?
N3 C32 C31 116.5(4) . . ?
C33 C32 C31 121.3(4) . . ?
C34 C33 C32 118.5(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 118.3(4) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N3 C36 C35 122.2(4) . . ?
N3 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C42 C41 C43 109.5(4) . . ?
C42 C41 C44 109.3(4) . . ?
C43 C41 C44 109.2(4) . . ?
C42 C41 P1 117.4(3) . . ?
C43 C41 P1 104.3(3) . . ?
C44 C41 P1 106.8(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C51 C52 110.1(4) . . ?
C53 C51 C54 108.5(4) . . ?
C52 C51 C54 108.7(4) . . ?
C53 C51 P1 108.8(3) . . ?
C52 C51 P1 117.1(3) . . ?
C54 C51 P1 103.4(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C66 C61 C62 120.0(4) . . ?
C66 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 119.2(4) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.6(5) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C65 119.9(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 119.3(5) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C65 C66 C61 120.9(5) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?

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
C51 P1 O1 C18 -129.1(3) . . . . ?
C41 P1 O1 C18 118.3(3) . . . . ?
C21 N2 C11 C12 169.9(3) . . . . ?
C31 N2 C11 C12 -69.9(4) . . . . ?
Pt1 N2 C11 C12 45.1(4) . . . . ?
C19 N11 C12 C13 -5.6(6) . . . . ?
Pt1 N11 C12 C13 170.9(3) . . . . ?
C19 N11 C12 C11 172.3(4) . . . . ?
Pt1 N11 C12 C11 -11.2(4) . . . . ?
N2 C11 C12 N11 -24.4(5) . . . . ?
N2 C11 C12 C13 153.5(4) . . . . ?
N11 C12 C13 C14 0.2(6) . . . . ?
C11 C12 C13 C14 -177.5(4) . . . . ?
C12 C13 C14 C15 4.2(6) . . . . ?
C13 C14 C15 C16 175.2(4) . . . . ?
C13 C14 C15 C19 -3.2(6) . . . . ?
C14 C15 C16 C17 -176.1(4) . . . . ?
C19 C15 C16 C17 2.4(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C19 N12 C18 O1 -178.8(3) . . . . ?
C19 N12 C18 C17 1.4(6) . . . . ?
P1 O1 C18 N12 3.3(5) . . . . ?
P1 O1 C18 C17 -176.9(3) . . . . ?
C16 C17 C18 N12 -2.3(6) . . . . ?
C16 C17 C18 O1 177.9(4) . . . . ?
C18 N12 C19 N11 178.8(3) . . . . ?
C18 N12 C19 C15 1.5(5) . . . . ?
C12 N11 C19 N12 -171.0(3) . . . . ?
Pt1 N11 C19 N12 13.1(5) . . . . ?
C12 N11 C19 C15 6.4(5) . . . . ?
Pt1 N11 C19 C15 -169.5(3) . . . . ?
C14 C15 C19 N12 175.1(4) . . . . ?
C16 C15 C19 N12 -3.5(6) . . . . ?
C14 C15 C19 N11 -2.1(6) . . . . ?
C16 C15 C19 N11 179.3(4) . . . . ?
C21 N2 C31 C32 -100.5(4) . . . . ?
C11 N2 C31 C32 139.5(3) . . . . ?
Pt1 N2 C31 C32 27.1(4) . . . . ?
C36 N3 C32 C33 0.8(6) . . . . ?
Pt1 N3 C32 C33 -167.4(3) . . . . ?
C36 N3 C32 C31 -176.0(3) . . . . ?
Pt1 N3 C32 C31 15.8(4) . . . . ?
N2 C31 C32 N3 -29.7(5) . . . . ?
N2 C31 C32 C33 153.5(4) . . . . ?
N3 C32 C33 C34 -0.5(6) . . . . ?
C31 C32 C33 C34 176.1(4) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C32 N3 C36 C35 -0.3(6) . . . . ?
Pt1 N3 C36 C35 167.0(3) . . . . ?
C34 C35 C36 N3 -0.3(6) . . . . ?
O1 P1 C41 C42 63.7(4) . . . . ?
C51 P1 C41 C42 -34.7(4) . . . . ?
O1 P1 C41 C43 -57.7(3) . . . . ?
C51 P1 C41 C43 -156.0(3) . . . . ?
O1 P1 C41 C44 -173.2(3) . . . . ?
C51 P1 C41 C44 88.4(3) . . . . ?
O1 P1 C51 C53 -166.3(3) . . . . ?
C41 P1 C51 C53 -66.2(3) . . . . ?
O1 P1 C51 C52 -40.8(4) . . . . ?
C41 P1 C51 C52 59.3(4) . . . . ?
O1 P1 C51 C54 78.6(3) . . . . ?
C41 P1 C51 C54 178.7(3) . . . . ?
C66 C61 C62 C63 0.0(7) . . . . ?
C61 C62 C63 C64 -0.3(7) . . . . ?
C62 C63 C64 C65 0.2(7) . . . . ?
C63 C64 C65 C66 0.3(7) . . . . ?
C64 C65 C66 C61 -0.6(7) . . . . ?
C62 C61 C66 C65 0.5(7) . . . . ?

_refine_diff_density_max         3.154
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_jk579
_database_code_depnum_ccdc_archive 'CCDC 1975188'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT094_jk579               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.33 Report
RESPONSE: There is residual electron density close to heavy 
atom Pt1 probably because of Fourier truncation ripples.
;
_vrf_PLAT971_jk579               
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Pt1             2.24 eA-3  
RESPONSE: There is residual electron density close to heavy 
atom Pt1 probably because of Fourier truncation ripples.
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H39 Cu N4 O P Pt 1+, Cl2 Cu 1-'
_chemical_formula_sum            'C26 H39 Cl2 Cu2 N4 O P Pt'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into a benzene solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         847.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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'

_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.
;

_cell_length_a                   12.7739(2)
_cell_length_b                   8.98822(13)
_cell_length_c                   27.1150(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.7026(16)
_cell_angle_gamma                90
_cell_volume                     3059.03(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    31351
_cell_measurement_theta_min      2.7410
_cell_measurement_theta_max      32.4080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    6.193
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61309
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         32.337
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10168
_reflns_number_gt                8716
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+2.8658P] 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         10168
_refine_ls_number_parameters     354
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_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 0.71527(2) 0.54296(2) 0.29060(2) 0.01099(3) Uani 1 1 d . . . . .
Cu1 Cu 0.71022(2) 0.38567(3) 0.37273(2) 0.01746(6) Uani 1 1 d . . . . .
P1 P 0.77221(5) 0.77059(6) 0.27651(2) 0.01178(10) Uani 1 1 d . . . . .
O1 O 0.66848(13) 0.87725(18) 0.28582(6) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.65500(17) 0.2508(2) 0.43622(8) 0.0164(4) Uani 1 1 d . . . . .
N3 N 0.84767(17) 0.3667(2) 0.41892(8) 0.0177(4) Uani 1 1 d . . . . .
N11 N 0.57403(16) 0.4969(2) 0.38226(7) 0.0138(4) Uani 1 1 d . . . . .
N12 N 0.60949(15) 0.6783(2) 0.32682(7) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.63266(17) 0.3287(3) 0.29244(8) 0.0113(4) Uani 1 1 d D . . . .
H1A H 0.657(3) 0.257(3) 0.3155(11) 0.035(9) Uiso 1 1 d D . . . .
H1B H 0.5617(16) 0.349(4) 0.2920(13) 0.032(9) Uiso 1 1 d D . . . .
H1C H 0.645(3) 0.286(4) 0.2630(9) 0.032(9) Uiso 1 1 d D . . . .
C2 C 0.8180(2) 0.4240(3) 0.25602(10) 0.0193(5) Uani 1 1 d . . . . .
H2A H 0.784871 0.405683 0.220973 0.029 Uiso 1 1 calc R U . . .
H2B H 0.834365 0.328843 0.273363 0.029 Uiso 1 1 calc R U . . .
H2C H 0.883967 0.480765 0.257207 0.029 Uiso 1 1 calc R U . . .
C11 C 0.54465(19) 0.2931(3) 0.43682(9) 0.0174(4) Uani 1 1 d . . . . .
H11A H 0.532704 0.291015 0.471855 0.021 Uiso 1 1 calc R U . . .
H11B H 0.496322 0.219056 0.417398 0.021 Uiso 1 1 calc R U . . .
C12 C 0.51713(19) 0.4461(3) 0.41500(9) 0.0158(4) Uani 1 1 d . . . . .
C13 C 0.4313(2) 0.5254(3) 0.42823(9) 0.0182(5) Uani 1 1 d . . . . .
H13 H 0.391350 0.484354 0.451191 0.022 Uiso 1 1 calc R U . . .
C14 C 0.40648(19) 0.6627(3) 0.40744(9) 0.0171(4) Uani 1 1 d . . . . .
H14 H 0.349459 0.718576 0.416166 0.020 Uiso 1 1 calc R U . . .
C15 C 0.46604(18) 0.7206(3) 0.37303(8) 0.0145(4) Uani 1 1 d . . . . .
C16 C 0.45062(19) 0.8647(3) 0.35180(9) 0.0164(4) Uani 1 1 d . . . . .
H16 H 0.393598 0.925185 0.358157 0.020 Uiso 1 1 calc R U . . .
C17 C 0.51766(19) 0.9157(3) 0.32238(9) 0.0155(4) Uani 1 1 d . . . . .
H17 H 0.510453 1.013606 0.308941 0.019 Uiso 1 1 calc R U . . .
C18 C 0.59870(18) 0.8196(3) 0.31217(8) 0.0134(4) Uani 1 1 d . . . . .
C19 C 0.54802(18) 0.6311(3) 0.36056(8) 0.0134(4) Uani 1 1 d . . . . .
C21 C 0.6672(2) 0.0886(3) 0.43919(11) 0.0267(6) Uani 1 1 d . . . . .
H21A H 0.625901 0.043056 0.408880 0.040 Uiso 1 1 calc R U . . .
H21B H 0.641335 0.051585 0.468748 0.040 Uiso 1 1 calc R U . . .
H21C H 0.742614 0.062657 0.441944 0.040 Uiso 1 1 calc R U . . .
C31 C 0.72964(19) 0.3217(3) 0.47724(9) 0.0168(4) Uani 1 1 d . . . . .
H31A H 0.729890 0.266115 0.508795 0.020 Uiso 1 1 calc R U . . .
H31B H 0.705871 0.424609 0.482035 0.020 Uiso 1 1 calc R U . . .
C32 C 0.8407(2) 0.3247(3) 0.46594(9) 0.0178(5) Uani 1 1 d . . . . .
C33 C 0.9302(2) 0.2909(3) 0.50168(10) 0.0245(5) Uani 1 1 d . . . . .
H33 H 0.923102 0.258871 0.534285 0.029 Uiso 1 1 calc R U . . .
C34 C 1.0299(2) 0.3046(4) 0.48914(10) 0.0290(6) Uani 1 1 d . . . . .
H34 H 1.092271 0.282776 0.513114 0.035 Uiso 1 1 calc R U . . .
C35 C 1.0377(2) 0.3504(3) 0.44112(10) 0.0262(6) Uani 1 1 d . . . . .
H35 H 1.105414 0.362329 0.431875 0.031 Uiso 1 1 calc R U . . .
C36 C 0.9454(2) 0.3786(3) 0.40696(10) 0.0224(5) Uani 1 1 d . . . . .
H36 H 0.950741 0.407374 0.373811 0.027 Uiso 1 1 calc R U . . .
C41 C 0.88411(19) 0.8459(3) 0.32363(9) 0.0168(4) Uani 1 1 d . . . . .
C42 C 0.8527(2) 0.8211(3) 0.37512(9) 0.0230(5) Uani 1 1 d . . . . .
H42A H 0.788991 0.879834 0.377205 0.034 Uiso 1 1 calc R U . . .
H42B H 0.911366 0.852267 0.401729 0.034 Uiso 1 1 calc R U . . .
H42C H 0.837590 0.715366 0.379222 0.034 Uiso 1 1 calc R U . . .
C43 C 0.9089(2) 1.0105(3) 0.31781(11) 0.0261(6) Uani 1 1 d . . . . .
H43A H 0.938749 1.024637 0.287352 0.039 Uiso 1 1 calc R U . . .
H43B H 0.960651 1.043717 0.347066 0.039 Uiso 1 1 calc R U . . .
H43C H 0.843279 1.068724 0.315287 0.039 Uiso 1 1 calc R U . . .
C44 C 0.9830(2) 0.7501(3) 0.32144(10) 0.0227(5) Uani 1 1 d . . . . .
H44A H 0.966007 0.645059 0.325682 0.034 Uiso 1 1 calc R U . . .
H44B H 1.041401 0.780192 0.348365 0.034 Uiso 1 1 calc R U . . .
H44C H 1.004559 0.763917 0.288898 0.034 Uiso 1 1 calc R U . . .
C51 C 0.77346(18) 0.8331(3) 0.21130(8) 0.0149(4) Uani 1 1 d . . . . .
C52 C 0.7577(3) 1.0013(3) 0.20338(10) 0.0252(6) Uani 1 1 d . . . . .
H52A H 0.691714 1.031989 0.214027 0.038 Uiso 1 1 calc R U . . .
H52B H 0.753241 1.024952 0.167769 0.038 Uiso 1 1 calc R U . . .
H52C H 0.818138 1.054437 0.223301 0.038 Uiso 1 1 calc R U . . .
C53 C 0.6802(2) 0.7529(3) 0.17824(9) 0.0193(5) Uani 1 1 d . . . . .
H53A H 0.690684 0.645092 0.181573 0.029 Uiso 1 1 calc R U . . .
H53B H 0.676697 0.781900 0.143136 0.029 Uiso 1 1 calc R U . . .
H53C H 0.613522 0.780347 0.188872 0.029 Uiso 1 1 calc R U . . .
C54 C 0.8771(2) 0.7843(3) 0.19526(10) 0.0240(5) Uani 1 1 d . . . . .
H54A H 0.937437 0.835824 0.215836 0.036 Uiso 1 1 calc R U . . .
H54B H 0.874008 0.809334 0.159846 0.036 Uiso 1 1 calc R U . . .
H54C H 0.886007 0.676630 0.199851 0.036 Uiso 1 1 calc R U . . .
Cu2 Cu 0.73828(2) -0.12026(3) 0.54351(2) 0.02001(7) Uani 1 1 d . . . . .
Cl1 Cl 0.79574(5) 0.04363(7) 0.59710(2) 0.02391(12) Uani 1 1 d . . . . .
Cl2 Cl 0.68220(5) -0.27893(7) 0.48748(2) 0.02382(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 2.050(2) . ?
Pt1 N12 2.1823(19) . ?
Pt1 C1 2.201(2) . ?
Pt1 P1 2.2280(6) . ?
Pt1 Cu1 2.6486(3) . ?
Cu1 N3 1.966(2) . ?
Cu1 N11 2.064(2) . ?
Cu1 C1 2.277(2) . ?
Cu1 N2 2.320(2) . ?
Cu1 H1A 1.95(4) . ?
P1 O1 1.6920(17) . ?
P1 C51 1.858(2) . ?
P1 C41 1.859(2) . ?
O1 C18 1.345(3) . ?
N2 C11 1.463(3) . ?
N2 C21 1.467(3) . ?
N2 C31 1.469(3) . ?
N3 C32 1.348(3) . ?
N3 C36 1.351(3) . ?
N11 C12 1.329(3) . ?
N11 C19 1.356(3) . ?
N12 C18 1.330(3) . ?
N12 C19 1.378(3) . ?
C1 H1A 0.912(18) . ?
C1 H1B 0.924(18) . ?
C1 H1C 0.922(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C12 1.512(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.409(3) . ?
C13 C14 1.369(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(3) . ?
C14 H14 0.9500 . ?
C15 C19 1.410(3) . ?
C15 C16 1.416(3) . ?
C16 C17 1.354(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(3) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.506(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.388(4) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C43 1.527(4) . ?
C41 C44 1.539(4) . ?
C41 C42 1.539(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C54 1.532(3) . ?
C51 C53 1.532(3) . ?
C51 C52 1.535(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Cu2 Cl1 2.1033(7) . ?
Cu2 Cl2 2.1097(7) . ?

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 Pt1 N12 177.54(9) . . ?
C2 Pt1 C1 84.52(9) . . ?
N12 Pt1 C1 97.93(8) . . ?
C2 Pt1 P1 98.23(7) . . ?
N12 Pt1 P1 79.32(5) . . ?
C1 Pt1 P1 168.67(6) . . ?
C2 Pt1 Cu1 102.94(7) . . ?
N12 Pt1 Cu1 78.77(5) . . ?
C1 Pt1 Cu1 55.06(6) . . ?
P1 Pt1 Cu1 133.949(17) . . ?
N3 Cu1 N11 129.50(8) . . ?
N3 Cu1 C1 140.21(8) . . ?
N11 Cu1 C1 90.09(8) . . ?
N3 Cu1 N2 80.82(8) . . ?
N11 Cu1 N2 77.34(8) . . ?
C1 Cu1 N2 116.98(8) . . ?
N3 Cu1 Pt1 115.07(6) . . ?
N11 Cu1 Pt1 89.96(6) . . ?
C1 Cu1 Pt1 52.43(6) . . ?
N2 Cu1 Pt1 163.96(5) . . ?
N3 Cu1 H1A 126.3(8) . . ?
N11 Cu1 H1A 102.1(9) . . ?
C1 Cu1 H1A 23.3(5) . . ?
N2 Cu1 H1A 99.9(8) . . ?
Pt1 Cu1 H1A 72.9(7) . . ?
O1 P1 C51 96.65(10) . . ?
O1 P1 C41 102.39(10) . . ?
C51 P1 C41 113.73(11) . . ?
O1 P1 Pt1 101.83(6) . . ?
C51 P1 Pt1 120.11(8) . . ?
C41 P1 Pt1 116.78(8) . . ?
C18 O1 P1 118.38(14) . . ?
C11 N2 C21 110.5(2) . . ?
C11 N2 C31 111.71(19) . . ?
C21 N2 C31 110.0(2) . . ?
C11 N2 Cu1 107.38(14) . . ?
C21 N2 Cu1 121.09(17) . . ?
C31 N2 Cu1 95.23(14) . . ?
C32 N3 C36 118.4(2) . . ?
C32 N3 Cu1 114.76(17) . . ?
C36 N3 Cu1 126.58(17) . . ?
C12 N11 C19 118.4(2) . . ?
C12 N11 Cu1 119.70(16) . . ?
C19 N11 Cu1 121.39(15) . . ?
C18 N12 C19 116.84(19) . . ?
C18 N12 Pt1 115.86(15) . . ?
C19 N12 Pt1 127.16(15) . . ?
Pt1 C1 Cu1 72.51(7) . . ?
Pt1 C1 H1A 122(2) . . ?
Cu1 C1 H1A 58(2) . . ?
Pt1 C1 H1B 107(2) . . ?
Cu1 C1 H1B 103(2) . . ?
H1A C1 H1B 111(3) . . ?
Pt1 C1 H1C 101(2) . . ?
Cu1 C1 H1C 144(2) . . ?
H1A C1 H1C 102(3) . . ?
H1B C1 H1C 113(3) . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C11 C12 112.7(2) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 C13 123.0(2) . . ?
N11 C12 C11 117.3(2) . . ?
C13 C12 C11 119.7(2) . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C19 117.7(2) . . ?
C14 C15 C16 123.7(2) . . ?
C19 C15 C16 118.5(2) . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N12 C18 O1 119.0(2) . . ?
N12 C18 C17 124.3(2) . . ?
O1 C18 C17 116.7(2) . . ?
N11 C19 N12 116.0(2) . . ?
N11 C19 C15 122.4(2) . . ?
N12 C19 C15 121.6(2) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 110.93(19) . . ?
N2 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
N3 C32 C33 122.1(2) . . ?
N3 C32 C31 115.3(2) . . ?
C33 C32 C31 122.6(2) . . ?
C34 C33 C32 119.1(2) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
N3 C36 C35 122.5(2) . . ?
N3 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C43 C41 C44 110.5(2) . . ?
C43 C41 C42 109.2(2) . . ?
C44 C41 C42 107.9(2) . . ?
C43 C41 P1 115.45(17) . . ?
C44 C41 P1 107.55(17) . . ?
C42 C41 P1 105.88(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C51 C53 108.6(2) . . ?
C54 C51 C52 109.9(2) . . ?
C53 C51 C52 108.3(2) . . ?
C54 C51 P1 110.12(17) . . ?
C53 C51 P1 105.74(16) . . ?
C52 C51 P1 114.01(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl1 Cu2 Cl2 177.68(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
C51 P1 O1 C18 142.19(17) . . . . ?
C41 P1 O1 C18 -101.68(17) . . . . ?
Pt1 P1 O1 C18 19.47(17) . . . . ?
C21 N2 C11 C12 -158.6(2) . . . . ?
C31 N2 C11 C12 78.5(2) . . . . ?
Cu1 N2 C11 C12 -24.6(2) . . . . ?
C19 N11 C12 C13 -0.2(3) . . . . ?
Cu1 N11 C12 C13 171.75(18) . . . . ?
C19 N11 C12 C11 177.3(2) . . . . ?
Cu1 N11 C12 C11 -10.8(3) . . . . ?
N2 C11 C12 N11 25.0(3) . . . . ?
N2 C11 C12 C13 -157.4(2) . . . . ?
N11 C12 C13 C14 -1.5(4) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C19 1.5(3) . . . . ?
C13 C14 C15 C16 -176.2(2) . . . . ?
C14 C15 C16 C17 174.3(2) . . . . ?
C19 C15 C16 C17 -3.4(3) . . . . ?
C15 C16 C17 C18 2.6(3) . . . . ?
C19 N12 C18 O1 169.47(19) . . . . ?
Pt1 N12 C18 O1 -14.5(3) . . . . ?
C19 N12 C18 C17 -10.6(3) . . . . ?
Pt1 N12 C18 C17 165.42(18) . . . . ?
P1 O1 C18 N12 -4.7(3) . . . . ?
P1 O1 C18 C17 175.42(16) . . . . ?
C16 C17 C18 N12 4.6(4) . . . . ?
C16 C17 C18 O1 -175.4(2) . . . . ?
C12 N11 C19 N12 -179.9(2) . . . . ?
Cu1 N11 C19 N12 8.4(3) . . . . ?
C12 N11 C19 C15 2.7(3) . . . . ?
Cu1 N11 C19 C15 -169.11(17) . . . . ?
C18 N12 C19 N11 -168.0(2) . . . . ?
Pt1 N12 C19 N11 16.5(3) . . . . ?
C18 N12 C19 C15 9.5(3) . . . . ?
Pt1 N12 C19 C15 -165.97(16) . . . . ?
C14 C15 C19 N11 -3.4(3) . . . . ?
C16 C15 C19 N11 174.5(2) . . . . ?
C14 C15 C19 N12 179.3(2) . . . . ?
C16 C15 C19 N12 -2.9(3) . . . . ?
C11 N2 C31 C32 -159.20(19) . . . . ?
C21 N2 C31 C32 77.7(3) . . . . ?
Cu1 N2 C31 C32 -48.14(19) . . . . ?
C36 N3 C32 C33 -1.3(4) . . . . ?
Cu1 N3 C32 C33 173.0(2) . . . . ?
C36 N3 C32 C31 177.0(2) . . . . ?
Cu1 N3 C32 C31 -8.7(3) . . . . ?
N2 C31 C32 N3 44.7(3) . . . . ?
N2 C31 C32 C33 -137.0(2) . . . . ?
N3 C32 C33 C34 1.8(4) . . . . ?
C31 C32 C33 C34 -176.3(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C32 N3 C36 C35 -0.5(4) . . . . ?
Cu1 N3 C36 C35 -174.1(2) . . . . ?
C34 C35 C36 N3 1.7(4) . . . . ?
O1 P1 C41 C43 -59.9(2) . . . . ?
C51 P1 C41 C43 43.2(2) . . . . ?
Pt1 P1 C41 C43 -170.14(17) . . . . ?
O1 P1 C41 C44 176.20(16) . . . . ?
C51 P1 C41 C44 -80.72(19) . . . . ?
Pt1 P1 C41 C44 65.96(18) . . . . ?
O1 P1 C41 C42 61.00(18) . . . . ?
C51 P1 C41 C42 164.07(16) . . . . ?
Pt1 P1 C41 C42 -49.25(18) . . . . ?
O1 P1 C51 C54 166.40(17) . . . . ?
C41 P1 C51 C54 59.7(2) . . . . ?
Pt1 P1 C51 C54 -85.76(18) . . . . ?
O1 P1 C51 C53 -76.51(17) . . . . ?
C41 P1 C51 C53 176.79(16) . . . . ?
Pt1 P1 C51 C53 31.33(19) . . . . ?
O1 P1 C51 C52 42.38(19) . . . . ?
C41 P1 C51 C52 -64.3(2) . . . . ?
Pt1 P1 C51 C52 150.21(16) . . . . ?

_refine_diff_density_max         2.417
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_jk628_sq
_database_code_depnum_ccdc_archive 'CCDC 1975192'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C50 H70 N8 O2 P2 Pt2'
_chemical_formula_sum            'C50 H70 N8 O2 P2 Pt2'
# SQUEEZED solvent info is not included in the formula and  
# related items such as molecular weight and calculated density.
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into a benzene solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      94(2)
_chemical_formula_weight         1267.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

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

_cell_length_a                   20.4659(2)
_cell_length_b                   20.4659(2)
_cell_length_c                   27.7779(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11634.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    94(2)
_cell_measurement_reflns_used    37499
_cell_measurement_theta_min      2.3470
_cell_measurement_theta_max      32.5550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             5024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    4.900
_shelx_estimated_absorpt_T_min   0.225
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73384
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         32.291
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9735
_reflns_number_gt                7957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;The unit cell contains highly disordered solvent molecules of
pentane and/or benzene, which were treated as a diffuse
contribution to the overall scattering without specific atom
positions by PLATON/SQUEEZE-220119 (Spek, 2015).

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+57.6037P] 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         9735
_refine_ls_number_parameters     375
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.017
_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
Pt1 Pt 0.48220(2) 0.47919(2) 0.71330(2) 0.03041(5) Uani 1 1 d . . . . .
O1 O 0.57349(11) 0.39850(13) 0.64851(8) 0.0331(5) Uani 1 1 d . . . . .
N11 N 0.66279(12) 0.23823(13) 0.74110(10) 0.0253(5) Uani 1 1 d . . . . .
N12 N 0.61632(12) 0.32063(14) 0.69583(9) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.69085(13) 0.09337(13) 0.80706(10) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.53760(13) 0.00241(13) 0.78603(10) 0.0274(5) Uani 1 1 d . . . . .
C1 C 0.4258(3) 0.5647(3) 0.6986(2) 0.0705(18) Uani 1 1 d . . . . .
H1A H 0.455128 0.602128 0.694249 0.106 Uiso 1 1 calc R U . . .
H1B H 0.396223 0.573231 0.725591 0.106 Uiso 1 1 calc R U . . .
H1C H 0.400274 0.558017 0.669159 0.106 Uiso 1 1 calc R U . . .
C11 C 0.71756(15) 0.15148(16) 0.78361(13) 0.0301(6) Uani 1 1 d . . . . .
H11A H 0.730727 0.140238 0.750330 0.036 Uiso 1 1 calc R U . . .
H11B H 0.757098 0.165915 0.801178 0.036 Uiso 1 1 calc R U . . .
C12 C 0.66904(14) 0.20669(15) 0.78214(11) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.63327(15) 0.22285(16) 0.82415(11) 0.0273(6) Uani 1 1 d . . . . .
H13 H 0.638766 0.198369 0.852919 0.033 Uiso 1 1 calc R U . . .
C14 C 0.59066(15) 0.27436(15) 0.82256(11) 0.0255(6) Uani 1 1 d . . . . .
H14 H 0.566116 0.285913 0.850310 0.031 Uiso 1 1 calc R U . . .
C15 C 0.58336(14) 0.31026(14) 0.77948(10) 0.0226(5) Uani 1 1 d . . . . .
C16 C 0.54198(14) 0.36558(14) 0.77398(10) 0.0222(5) Uani 1 1 d . . . . .
H16 H 0.516957 0.380185 0.800697 0.027 Uiso 1 1 calc R U . . .
C17 C 0.53729(14) 0.39854(14) 0.73083(10) 0.0219(5) Uani 1 1 d . . . . .
C18 C 0.57689(14) 0.36999(16) 0.69358(10) 0.0242(5) Uani 1 1 d . . . . .
C19 C 0.62070(14) 0.28973(15) 0.73940(10) 0.0225(5) Uani 1 1 d . . . . .
C21 C 0.74236(18) 0.04471(19) 0.81299(16) 0.0399(8) Uani 1 1 d . . . . .
H21A H 0.724092 0.005315 0.827862 0.060 Uiso 1 1 calc R U . . .
H21B H 0.776864 0.062479 0.833662 0.060 Uiso 1 1 calc R U . . .
H21C H 0.760723 0.033657 0.781444 0.060 Uiso 1 1 calc R U . . .
C31 C 0.63583(15) 0.06748(16) 0.77978(11) 0.0262(6) Uani 1 1 d . . . . .
H31A H 0.652749 0.039413 0.753563 0.031 Uiso 1 1 calc R U . . .
H31B H 0.611987 0.104305 0.764760 0.031 Uiso 1 1 calc R U . . .
C32 C 0.58863(15) 0.02825(14) 0.80994(11) 0.0256(6) Uani 1 1 d . . . . .
C33 C 0.59514(18) 0.01993(17) 0.85921(12) 0.0336(7) Uani 1 1 d . . . . .
H33 H 0.630848 0.039158 0.875858 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5492(2) -0.01665(19) 0.88403(14) 0.0440(9) Uani 1 1 d . . . . .
H34 H 0.552890 -0.022732 0.917826 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4980(2) -0.04401(19) 0.85901(18) 0.0475(10) Uani 1 1 d . . . . .
H35 H 0.466450 -0.070035 0.875134 0.057 Uiso 1 1 calc R U . . .
C36 C 0.49343(17) -0.03316(17) 0.81061(16) 0.0376(8) Uani 1 1 d . . . . .
H36 H 0.457576 -0.051470 0.793583 0.045 Uiso 1 1 calc R U . . .
P1 P 0.51571(4) 0.45393(6) 0.64138(3) 0.0389(2) Uani 1 1 d D U . . .
C411 C 0.5646(8) 0.5136(8) 0.6062(6) 0.054(3) Uani 0.59(4) 1 d D U P A 1
C421 C 0.5999(10) 0.5547(9) 0.6446(8) 0.056(4) Uani 0.59(4) 1 d D U P A 1
H42A H 0.624950 0.525813 0.665837 0.084 Uiso 0.59(4) 1 calc R U P A 1
H42B H 0.567628 0.578911 0.663596 0.084 Uiso 0.59(4) 1 calc R U P A 1
H42C H 0.629602 0.585534 0.628805 0.084 Uiso 0.59(4) 1 calc R U P A 1
C431 C 0.5167(11) 0.5578(11) 0.5774(7) 0.069(5) Uani 0.59(4) 1 d D U P A 1
H43A H 0.541205 0.593329 0.562107 0.104 Uiso 0.59(4) 1 calc R U P A 1
H43B H 0.484060 0.576169 0.599345 0.104 Uiso 0.59(4) 1 calc R U P A 1
H43C H 0.494795 0.531732 0.552604 0.104 Uiso 0.59(4) 1 calc R U P A 1
C441 C 0.6158(10) 0.4833(12) 0.5733(7) 0.059(4) Uani 0.59(4) 1 d D U P A 1
H44A H 0.641866 0.518086 0.558373 0.088 Uiso 0.59(4) 1 calc R U P A 1
H44B H 0.594166 0.457707 0.548123 0.088 Uiso 0.59(4) 1 calc R U P A 1
H44C H 0.644507 0.454800 0.592155 0.088 Uiso 0.59(4) 1 calc R U P A 1
C412 C 0.5629(10) 0.5190(9) 0.6101(8) 0.048(4) Uani 0.41(4) 1 d D U P A 2
C422 C 0.6059(14) 0.5505(13) 0.6492(11) 0.052(5) Uani 0.41(4) 1 d D U P A 2
H42D H 0.578080 0.568408 0.674666 0.077 Uiso 0.41(4) 1 calc R U P A 2
H42E H 0.635212 0.517506 0.662799 0.077 Uiso 0.41(4) 1 calc R U P A 2
H42F H 0.631860 0.585806 0.634856 0.077 Uiso 0.41(4) 1 calc R U P A 2
C432 C 0.5184(15) 0.5733(13) 0.5887(11) 0.063(6) Uani 0.41(4) 1 d D U P A 2
H43D H 0.545600 0.608998 0.576382 0.094 Uiso 0.41(4) 1 calc R U P A 2
H43E H 0.489337 0.590127 0.613898 0.094 Uiso 0.41(4) 1 calc R U P A 2
H43F H 0.492189 0.555119 0.562425 0.094 Uiso 0.41(4) 1 calc R U P A 2
C442 C 0.6067(17) 0.4913(17) 0.5704(12) 0.064(6) Uani 0.41(4) 1 d D U P A 2
H44D H 0.634862 0.525951 0.557822 0.096 Uiso 0.41(4) 1 calc R U P A 2
H44E H 0.579401 0.473935 0.544378 0.096 Uiso 0.41(4) 1 calc R U P A 2
H44F H 0.633725 0.456079 0.583674 0.096 Uiso 0.41(4) 1 calc R U P A 2
C511 C 0.4593(7) 0.4023(8) 0.6046(4) 0.052(3) Uani 0.59(4) 1 d D U P A 1
C521 C 0.4460(8) 0.3407(8) 0.6343(7) 0.052(3) Uani 0.59(4) 1 d D U P A 1
H52A H 0.430882 0.353253 0.666522 0.078 Uiso 0.59(4) 1 calc R U P A 1
H52B H 0.486318 0.315137 0.637156 0.078 Uiso 0.59(4) 1 calc R U P A 1
H52C H 0.412385 0.314435 0.618402 0.078 Uiso 0.59(4) 1 calc R U P A 1
C531 C 0.4877(10) 0.3800(13) 0.5553(5) 0.076(5) Uani 0.59(4) 1 d D U P A 1
H53A H 0.529898 0.358491 0.560384 0.114 Uiso 0.59(4) 1 calc R U P A 1
H53B H 0.493602 0.418140 0.534449 0.114 Uiso 0.59(4) 1 calc R U P A 1
H53C H 0.457333 0.349279 0.540021 0.114 Uiso 0.59(4) 1 calc R U P A 1
C541 C 0.3942(7) 0.4370(13) 0.5960(7) 0.075(5) Uani 0.59(4) 1 d D U P A 1
H54A H 0.363601 0.406770 0.580469 0.112 Uiso 0.59(4) 1 calc R U P A 1
H54B H 0.401256 0.474911 0.575081 0.112 Uiso 0.59(4) 1 calc R U P A 1
H54C H 0.376085 0.451491 0.626825 0.112 Uiso 0.59(4) 1 calc R U P A 1
C512 C 0.4509(8) 0.4186(12) 0.6027(7) 0.057(4) Uani 0.41(4) 1 d D U P A 2
C522 C 0.4345(12) 0.3538(12) 0.6275(10) 0.059(5) Uani 0.41(4) 1 d D U P A 2
H52D H 0.421670 0.362186 0.660901 0.089 Uiso 0.41(4) 1 calc R U P A 2
H52E H 0.472896 0.325280 0.626911 0.089 Uiso 0.41(4) 1 calc R U P A 2
H52F H 0.398324 0.332574 0.610431 0.089 Uiso 0.41(4) 1 calc R U P A 2
C532 C 0.4762(12) 0.4036(17) 0.5513(7) 0.069(5) Uani 0.41(4) 1 d D U P A 2
H53D H 0.440777 0.384880 0.531994 0.103 Uiso 0.41(4) 1 calc R U P A 2
H53E H 0.512388 0.372246 0.553177 0.103 Uiso 0.41(4) 1 calc R U P A 2
H53F H 0.491601 0.444029 0.536222 0.103 Uiso 0.41(4) 1 calc R U P A 2
C542 C 0.3913(9) 0.4630(17) 0.6021(10) 0.070(5) Uani 0.41(4) 1 d D U P A 2
H54D H 0.356360 0.442305 0.583423 0.106 Uiso 0.41(4) 1 calc R U P A 2
H54E H 0.402911 0.504898 0.587434 0.106 Uiso 0.41(4) 1 calc R U P A 2
H54F H 0.376242 0.470251 0.635198 0.106 Uiso 0.41(4) 1 calc R U P A 2


_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 C17 2.057(3) . ?
Pt1 N3 2.095(3) 6_554 ?
Pt1 C1 2.136(4) . ?
Pt1 P1 2.1745(10) . ?
O1 C18 1.383(3) . ?
O1 P1 1.651(3) . ?
N11 C12 1.316(4) . ?
N11 C19 1.362(4) . ?
N12 C18 1.294(4) . ?
N12 C19 1.369(4) . ?
N2 C31 1.457(4) . ?
N2 C21 1.460(4) . ?
N2 C11 1.462(4) . ?
N3 C32 1.346(4) . ?
N3 C36 1.347(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.417(4) . ?
C13 C14 1.369(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(4) . ?
C14 H14 0.9500 . ?
C15 C19 1.414(4) . ?
C15 C16 1.422(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.439(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.386(4) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
P1 C512 1.854(12) . ?
P1 C411 1.856(9) . ?
P1 C412 1.860(12) . ?
P1 C511 1.868(9) . ?
C411 C441 1.523(11) . ?
C411 C421 1.539(12) . ?
C411 C431 1.554(10) . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C441 H44A 0.9800 . ?
C441 H44B 0.9800 . ?
C441 H44C 0.9800 . ?
C412 C442 1.530(13) . ?
C412 C422 1.539(13) . ?
C412 C432 1.555(13) . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C432 H43F 0.9800 . ?
C442 H44D 0.9800 . ?
C442 H44E 0.9800 . ?
C442 H44F 0.9800 . ?
C511 C541 1.529(11) . ?
C511 C521 1.530(11) . ?
C511 C531 1.556(11) . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C531 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
C512 C542 1.520(14) . ?
C512 C522 1.530(14) . ?
C512 C532 1.551(13) . ?
C522 H52D 0.9800 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C532 H53D 0.9800 . ?
C532 H53E 0.9800 . ?
C532 H53F 0.9800 . ?
C542 H54D 0.9800 . ?
C542 H54E 0.9800 . ?
C542 H54F 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
C17 Pt1 N3 91.25(11) . 6_554 ?
C17 Pt1 C1 177.18(19) . . ?
N3 Pt1 C1 86.14(17) 6_554 . ?
C17 Pt1 P1 81.60(8) . . ?
N3 Pt1 P1 171.83(8) 6_554 . ?
C1 Pt1 P1 100.92(15) . . ?
C18 O1 P1 115.8(2) . . ?
C12 N11 C19 118.1(3) . . ?
C18 N12 C19 116.4(3) . . ?
C31 N2 C21 111.6(3) . . ?
C31 N2 C11 110.7(3) . . ?
C21 N2 C11 109.6(3) . . ?
C32 N3 C36 118.9(3) . . ?
C32 N3 Pt1 123.8(2) . 6_554 ?
C36 N3 Pt1 117.1(3) . 6_554 ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C11 C12 112.1(2) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N11 C12 C13 123.3(3) . . ?
N11 C12 C11 117.1(3) . . ?
C13 C12 C11 119.6(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C19 117.1(3) . . ?
C14 C15 C16 124.6(3) . . ?
C19 C15 C16 118.3(3) . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 112.8(3) . . ?
C16 C17 Pt1 129.5(2) . . ?
C18 C17 Pt1 117.7(2) . . ?
N12 C18 O1 113.9(3) . . ?
N12 C18 C17 129.3(3) . . ?
O1 C18 C17 116.8(3) . . ?
N11 C19 N12 115.4(3) . . ?
N11 C19 C15 123.0(3) . . ?
N12 C19 C15 121.6(3) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 113.5(3) . . ?
N2 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N2 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N3 C32 C33 120.9(3) . . ?
N3 C32 C31 115.6(3) . . ?
C33 C32 C31 123.5(3) . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
N3 C36 C35 122.7(4) . . ?
N3 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
O1 P1 C512 108.3(8) . . ?
O1 P1 C411 97.4(6) . . ?
O1 P1 C412 100.2(7) . . ?
C512 P1 C412 112.4(10) . . ?
O1 P1 C511 96.8(6) . . ?
C411 P1 C511 114.7(7) . . ?
O1 P1 Pt1 106.20(9) . . ?
C512 P1 Pt1 113.5(7) . . ?
C411 P1 Pt1 119.8(6) . . ?
C412 P1 Pt1 115.0(8) . . ?
C511 P1 Pt1 116.2(4) . . ?
C441 C411 C421 108.3(11) . . ?
C441 C411 C431 111.2(11) . . ?
C421 C411 C431 109.5(11) . . ?
C441 C411 P1 114.9(9) . . ?
C421 C411 P1 104.3(9) . . ?
C431 C411 P1 108.3(10) . . ?
C411 C421 H42A 109.5 . . ?
C411 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C411 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C411 C431 H43A 109.5 . . ?
C411 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C411 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C411 C441 H44A 109.5 . . ?
C411 C441 H44B 109.5 . . ?
H44A C441 H44B 109.5 . . ?
C411 C441 H44C 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C442 C412 C422 109.2(15) . . ?
C442 C412 C432 109.5(14) . . ?
C422 C412 C432 107.7(14) . . ?
C442 C412 P1 112.0(14) . . ?
C422 C412 P1 105.6(11) . . ?
C432 C412 P1 112.7(13) . . ?
C412 C422 H42D 109.5 . . ?
C412 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C412 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C412 C432 H43D 109.5 . . ?
C412 C432 H43E 109.5 . . ?
H43D C432 H43E 109.5 . . ?
C412 C432 H43F 109.5 . . ?
H43D C432 H43F 109.5 . . ?
H43E C432 H43F 109.5 . . ?
C412 C442 H44D 109.5 . . ?
C412 C442 H44E 109.5 . . ?
H44D C442 H44E 109.5 . . ?
C412 C442 H44F 109.5 . . ?
H44D C442 H44F 109.5 . . ?
H44E C442 H44F 109.5 . . ?
C541 C511 C521 108.2(9) . . ?
C541 C511 C531 108.8(10) . . ?
C521 C511 C531 107.5(10) . . ?
C541 C511 P1 111.2(9) . . ?
C521 C511 P1 106.3(8) . . ?
C531 C511 P1 114.6(9) . . ?
C511 C521 H52A 109.5 . . ?
C511 C521 H52B 109.5 . . ?
H52A C521 H52B 109.5 . . ?
C511 C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C511 C531 H53A 109.5 . . ?
C511 C531 H53B 109.5 . . ?
H53A C531 H53B 109.5 . . ?
C511 C531 H53C 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
C511 C541 H54A 109.5 . . ?
C511 C541 H54B 109.5 . . ?
H54A C541 H54B 109.5 . . ?
C511 C541 H54C 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C542 C512 C522 110.3(14) . . ?
C542 C512 C532 112.2(13) . . ?
C522 C512 C532 108.4(14) . . ?
C542 C512 P1 110.3(11) . . ?
C522 C512 P1 103.6(11) . . ?
C532 C512 P1 111.8(12) . . ?
C512 C522 H52D 109.5 . . ?
C512 C522 H52E 109.5 . . ?
H52D C522 H52E 109.5 . . ?
C512 C522 H52F 109.5 . . ?
H52D C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
C512 C532 H53D 109.5 . . ?
C512 C532 H53E 109.5 . . ?
H53D C532 H53E 109.5 . . ?
C512 C532 H53F 109.5 . . ?
H53D C532 H53F 109.5 . . ?
H53E C532 H53F 109.5 . . ?
C512 C542 H54D 109.5 . . ?
C512 C542 H54E 109.5 . . ?
H54D C542 H54E 109.5 . . ?
C512 C542 H54F 109.5 . . ?
H54D C542 H54F 109.5 . . ?
H54E C542 H54F 109.5 . . ?

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
C31 N2 C11 C12 63.7(4) . . . . ?
C21 N2 C11 C12 -172.7(3) . . . . ?
C19 N11 C12 C13 1.3(4) . . . . ?
C19 N11 C12 C11 -177.9(3) . . . . ?
N2 C11 C12 N11 -134.4(3) . . . . ?
N2 C11 C12 C13 46.4(4) . . . . ?
N11 C12 C13 C14 -1.0(5) . . . . ?
C11 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C19 0.9(4) . . . . ?
C13 C14 C15 C16 -178.3(3) . . . . ?
C14 C15 C16 C17 179.8(3) . . . . ?
C19 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C15 C16 C17 Pt1 -179.7(2) . . . . ?
C19 N12 C18 O1 -178.8(3) . . . . ?
C19 N12 C18 C17 1.4(5) . . . . ?
P1 O1 C18 N12 170.8(2) . . . . ?
P1 O1 C18 C17 -9.4(4) . . . . ?
C16 C17 C18 N12 -2.4(5) . . . . ?
Pt1 C17 C18 N12 178.4(3) . . . . ?
C16 C17 C18 O1 177.8(3) . . . . ?
Pt1 C17 C18 O1 -1.4(4) . . . . ?
C12 N11 C19 N12 179.9(3) . . . . ?
C12 N11 C19 C15 -0.5(4) . . . . ?
C18 N12 C19 N11 -179.5(3) . . . . ?
C18 N12 C19 C15 0.9(4) . . . . ?
C14 C15 C19 N11 -0.6(4) . . . . ?
C16 C15 C19 N11 178.6(3) . . . . ?
C14 C15 C19 N12 178.9(3) . . . . ?
C16 C15 C19 N12 -1.8(4) . . . . ?
C21 N2 C31 C32 82.5(3) . . . . ?
C11 N2 C31 C32 -155.1(3) . . . . ?
C36 N3 C32 C33 -1.5(4) . . . . ?
Pt1 N3 C32 C33 172.9(2) 6_554 . . . ?
C36 N3 C32 C31 -179.9(3) . . . . ?
Pt1 N3 C32 C31 -5.5(4) 6_554 . . . ?
N2 C31 C32 N3 -178.9(3) . . . . ?
N2 C31 C32 C33 2.7(4) . . . . ?
N3 C32 C33 C34 1.3(5) . . . . ?
C31 C32 C33 C34 179.6(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C32 N3 C36 C35 0.3(5) . . . . ?
Pt1 N3 C36 C35 -174.6(3) 6_554 . . . ?
C34 C35 C36 N3 1.2(6) . . . . ?
C18 O1 P1 C512 -107.6(8) . . . . ?
C18 O1 P1 C411 138.7(6) . . . . ?
C18 O1 P1 C412 134.5(8) . . . . ?
C18 O1 P1 C511 -105.2(5) . . . . ?
C18 O1 P1 Pt1 14.6(2) . . . . ?
O1 P1 C411 C441 33.0(11) . . . . ?
C511 P1 C411 C441 -68.1(12) . . . . ?
Pt1 P1 C411 C441 146.5(10) . . . . ?
O1 P1 C411 C421 -85.5(10) . . . . ?
C511 P1 C411 C421 173.5(10) . . . . ?
Pt1 P1 C411 C421 28.1(12) . . . . ?
O1 P1 C411 C431 157.9(10) . . . . ?
C511 P1 C411 C431 56.9(12) . . . . ?
Pt1 P1 C411 C431 -88.5(11) . . . . ?
O1 P1 C412 C442 44.2(17) . . . . ?
C512 P1 C412 C442 -70.5(17) . . . . ?
Pt1 P1 C412 C442 157.6(16) . . . . ?
O1 P1 C412 C422 -74.5(15) . . . . ?
C512 P1 C412 C422 170.8(14) . . . . ?
Pt1 P1 C412 C422 38.9(16) . . . . ?
O1 P1 C412 C432 168.2(14) . . . . ?
C512 P1 C412 C432 53.4(16) . . . . ?
Pt1 P1 C412 C432 -78.5(16) . . . . ?
O1 P1 C511 C541 173.3(9) . . . . ?
C411 P1 C511 C541 -85.3(11) . . . . ?
Pt1 P1 C511 C541 61.4(10) . . . . ?
O1 P1 C511 C521 55.7(8) . . . . ?
C411 P1 C511 C521 157.2(10) . . . . ?
Pt1 P1 C511 C521 -56.1(10) . . . . ?
O1 P1 C511 C531 -62.8(9) . . . . ?
C411 P1 C511 C531 38.6(11) . . . . ?
Pt1 P1 C511 C531 -174.7(8) . . . . ?
O1 P1 C512 C542 170.2(12) . . . . ?
C412 P1 C512 C542 -80.1(16) . . . . ?
Pt1 P1 C512 C542 52.5(15) . . . . ?
O1 P1 C512 C522 52.2(12) . . . . ?
C412 P1 C512 C522 161.9(13) . . . . ?
Pt1 P1 C512 C522 -65.5(13) . . . . ?
O1 P1 C512 C532 -64.3(13) . . . . ?
C412 P1 C512 C532 45.4(15) . . . . ?
Pt1 P1 C512 C532 178.0(11) . . . . ?

_refine_diff_density_max         3.375
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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_jk620a
_database_code_depnum_ccdc_archive 'CCDC 1975194'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT971_jk620a              
;
PROBLEM: Check Calcd Resid. Dens.  1.07A   From Pt1             4.05 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Pt1 and Cu1 probably because of Fourier truncation ripples.
;
_vrf_PLAT972_jk620a              
;
PROBLEM: Check Calcd Resid. Dens.  0.68A   From Pt1            -2.72 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Pt1 and Cu1 probably because of Fourier truncation ripples.
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H43 Cu N4 O2 P Pt 1+, B F4 1-, 2(C4 H8 O)'
_chemical_formula_sum            'C42 H59 B Cu F4 N4 O4 P Pt'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into a THF solution at -30°C'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale orange'
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         1060.34

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   11.34455(16)
_cell_length_b                   12.7555(3)
_cell_length_c                   15.58801(18)
_cell_angle_alpha                97.0654(13)
_cell_angle_beta                 96.2303(10)
_cell_angle_gamma                94.2103(15)
_cell_volume                     2216.69(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    71924
_cell_measurement_theta_min      2.9080
_cell_measurement_theta_max      74.9090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.264
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141001
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.877
_diffrn_reflns_theta_max         72.342
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8680
_reflns_number_gt                8285
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1252P)²+1.7462P] 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         8680
_refine_ls_number_parameters     893
_refine_ls_number_restraints     1901
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      0.964
_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 0.21811(2) 0.41080(2) 0.27261(2) 0.03392(11) Uani 1 1 d D . . . .
Cu1 Cu 0.30705(6) 0.64894(6) 0.30918(5) 0.04122(19) Uani 1 1 d D . . . .
N3 N 0.1291(4) 0.6799(3) 0.2998(3) 0.0399(8) Uani 1 1 d D . . . .
C32 C 0.1100(5) 0.7638(4) 0.3558(4) 0.0454(11) Uani 1 1 d D . . . .
C41 C -0.0591(5) 0.3159(4) 0.3267(3) 0.0434(11) Uani 1 1 d D . . . .
P1 P 0.0995(7) 0.2851(6) 0.3163(6) 0.0342(14) Uani 0.510(13) 1 d D U P A 1
O1 O 0.1586(11) 0.2804(9) 0.4180(7) 0.037(2) Uani 0.510(13) 1 d D U P A 1
N11 N 0.3538(19) 0.6167(11) 0.4392(8) 0.042(3) Uani 0.510(13) 1 d D U P A 1
N12 N 0.274(2) 0.4401(12) 0.4193(7) 0.035(3) Uani 0.510(13) 1 d D U P A 1
C11 C 0.4253(13) 0.8033(12) 0.4443(10) 0.046(3) Uani 0.510(13) 1 d D U P A 1
H11A H 0.502843 0.807426 0.420704 0.055 Uiso 0.510(13) 1 calc R U P A 1
H11B H 0.424923 0.865816 0.488692 0.055 Uiso 0.510(13) 1 calc R U P A 1
C12 C 0.4119(16) 0.7061(13) 0.4855(8) 0.045(3) Uani 0.510(13) 1 d D U P A 1
C13 C 0.4602(12) 0.7028(14) 0.5731(8) 0.045(3) Uani 0.510(13) 1 d D U P A 1
H13 H 0.503816 0.763647 0.606150 0.054 Uiso 0.510(13) 1 calc R U P A 1
C14 C 0.4440(11) 0.6153(14) 0.6081(8) 0.043(3) Uani 0.510(13) 1 d D U P A 1
H14 H 0.476656 0.613544 0.666604 0.052 Uiso 0.510(13) 1 calc R U P A 1
C15 C 0.3802(13) 0.5246(13) 0.5615(7) 0.040(2) Uani 0.510(13) 1 d D U P A 1
C16 C 0.3512(12) 0.4292(14) 0.5966(8) 0.043(2) Uani 0.510(13) 1 d D U P A 1
H16 H 0.382692 0.422032 0.654368 0.052 Uiso 0.510(13) 1 calc R U P A 1
C17 C 0.2796(12) 0.3489(13) 0.5487(8) 0.040(2) Uani 0.510(13) 1 d D U P A 1
H17 H 0.258787 0.286027 0.572539 0.048 Uiso 0.510(13) 1 calc R U P A 1
C18 C 0.2360(14) 0.3610(12) 0.4613(7) 0.036(2) Uani 0.510(13) 1 d D U P A 1
C19 C 0.334(2) 0.5261(12) 0.4724(8) 0.041(2) Uani 0.510(13) 1 d D U P A 1
N2 N 0.3284(10) 0.8057(8) 0.3732(8) 0.042(3) Uani 0.510(13) 1 d D U P A 1
C21 C 0.3512(16) 0.8953(10) 0.3242(11) 0.049(3) Uani 0.510(13) 1 d D U P A 1
H21A H 0.430042 0.892777 0.304309 0.074 Uiso 0.510(13) 1 calc R U P A 1
H21B H 0.348177 0.962151 0.362021 0.074 Uiso 0.510(13) 1 calc R U P A 1
H21C H 0.290449 0.890527 0.273833 0.074 Uiso 0.510(13) 1 calc R U P A 1
C31 C 0.2163(10) 0.8196(13) 0.4133(10) 0.044(4) Uani 0.510(13) 1 d D U P A 1
H31A H 0.205392 0.896139 0.424679 0.053 Uiso 0.510(13) 1 calc R U P A 1
H31B H 0.222653 0.791284 0.469875 0.053 Uiso 0.510(13) 1 calc R U P A 1
C51 C 0.1117(12) 0.1452(9) 0.2720(11) 0.046(3) Uani 0.510(13) 1 d D U P A 1
C52 C 0.0813(14) 0.0656(10) 0.3328(12) 0.053(3) Uani 0.510(13) 1 d D U P A 1
H52A H 0.114341 0.093904 0.392558 0.079 Uiso 0.510(13) 1 calc R U P A 1
H52B H 0.115307 -0.001055 0.315376 0.079 Uiso 0.510(13) 1 calc R U P A 1
H52C H -0.005377 0.052716 0.329672 0.079 Uiso 0.510(13) 1 calc R U P A 1
C53 C 0.2452(13) 0.1386(15) 0.2593(13) 0.062(4) Uani 0.510(13) 1 d D U P A 1
H53A H 0.266399 0.183953 0.215956 0.093 Uiso 0.510(13) 1 calc R U P A 1
H53B H 0.258788 0.065067 0.239199 0.093 Uiso 0.510(13) 1 calc R U P A 1
H53C H 0.294641 0.162521 0.314808 0.093 Uiso 0.510(13) 1 calc R U P A 1
C54 C 0.0319(16) 0.1182(12) 0.1841(11) 0.060(3) Uani 0.510(13) 1 d D U P A 1
H54A H -0.051841 0.112688 0.194523 0.089 Uiso 0.510(13) 1 calc R U P A 1
H54B H 0.051221 0.050440 0.154421 0.089 Uiso 0.510(13) 1 calc R U P A 1
H54C H 0.045703 0.174215 0.147728 0.089 Uiso 0.510(13) 1 calc R U P A 1
P1' P 0.0887(7) 0.2807(7) 0.2964(6) 0.0367(16) Uani 0.490(13) 1 d D U P A 2
O1' O 0.1489(13) 0.2549(10) 0.3944(8) 0.042(2) Uani 0.490(13) 1 d D U P A 2
N11' N 0.345(2) 0.5947(11) 0.4387(7) 0.039(3) Uani 0.490(13) 1 d D U P A 2
N12' N 0.256(2) 0.4238(13) 0.4160(7) 0.037(3) Uani 0.490(13) 1 d D U P A 2
C11' C 0.4245(13) 0.7772(13) 0.4653(10) 0.047(3) Uani 0.490(13) 1 d D U P A 2
H11C H 0.503064 0.783708 0.443456 0.056 Uiso 0.490(13) 1 calc R U P A 2
H11D H 0.424809 0.833715 0.514960 0.056 Uiso 0.490(13) 1 calc R U P A 2
C12' C 0.4070(15) 0.6735(13) 0.4959(8) 0.041(3) Uani 0.490(13) 1 d D U P A 2
C13' C 0.4514(14) 0.6586(15) 0.5828(9) 0.048(3) Uani 0.490(13) 1 d D U P A 2
H13' H 0.494986 0.715776 0.620599 0.058 Uiso 0.490(13) 1 calc R U P A 2
C14' C 0.4324(12) 0.5666(15) 0.6105(8) 0.044(3) Uani 0.490(13) 1 d D U P A 2
H14' H 0.463719 0.557035 0.667808 0.053 Uiso 0.490(13) 1 calc R U P A 2
C15' C 0.3664(13) 0.4827(13) 0.5564(7) 0.039(2) Uani 0.490(13) 1 d D U P A 2
C16' C 0.3333(13) 0.3817(14) 0.5817(8) 0.040(3) Uani 0.490(13) 1 d D U P A 2
H16' H 0.362273 0.367010 0.638109 0.048 Uiso 0.490(13) 1 calc R U P A 2
C17' C 0.2625(13) 0.3070(13) 0.5280(9) 0.041(2) Uani 0.490(13) 1 d D U P A 2
H17' H 0.237766 0.241173 0.546009 0.049 Uiso 0.490(13) 1 calc R U P A 2
C18' C 0.2262(16) 0.3307(13) 0.4431(9) 0.041(3) Uani 0.490(13) 1 d D U P A 2
C19' C 0.326(2) 0.5001(12) 0.4689(8) 0.039(3) Uani 0.490(13) 1 d D U P A 2
N2' N 0.3308(11) 0.7930(9) 0.3953(9) 0.046(3) Uani 0.490(13) 1 d D U P A 2
C21' C 0.3628(15) 0.8908(11) 0.3594(11) 0.048(3) Uani 0.490(13) 1 d D U P A 2
H21D H 0.442373 0.888318 0.340651 0.072 Uiso 0.490(13) 1 calc R U P A 2
H21E H 0.362704 0.951890 0.404233 0.072 Uiso 0.490(13) 1 calc R U P A 2
H21F H 0.304860 0.897699 0.309499 0.072 Uiso 0.490(13) 1 calc R U P A 2
C31' C 0.2130(11) 0.7967(15) 0.4284(9) 0.048(4) Uani 0.490(13) 1 d D U P A 2
H31C H 0.205079 0.869633 0.455960 0.057 Uiso 0.490(13) 1 calc R U P A 2
H31D H 0.208467 0.748788 0.473513 0.057 Uiso 0.490(13) 1 calc R U P A 2
C51' C 0.0906(12) 0.1463(9) 0.2385(11) 0.044(3) Uani 0.490(13) 1 d D U P A 2
C52' C 0.0558(14) 0.0565(11) 0.2894(12) 0.054(3) Uani 0.490(13) 1 d D U P A 2
H52D H 0.084271 0.076915 0.351229 0.081 Uiso 0.490(13) 1 calc R U P A 2
H52E H 0.091806 -0.007569 0.267575 0.081 Uiso 0.490(13) 1 calc R U P A 2
H52F H -0.031034 0.042331 0.282033 0.081 Uiso 0.490(13) 1 calc R U P A 2
C53' C 0.2203(12) 0.1359(13) 0.2195(12) 0.051(3) Uani 0.490(13) 1 d D U P A 2
H53D H 0.241001 0.185156 0.178829 0.077 Uiso 0.490(13) 1 calc R U P A 2
H53E H 0.228389 0.063094 0.193662 0.077 Uiso 0.490(13) 1 calc R U P A 2
H53F H 0.273985 0.152744 0.273918 0.077 Uiso 0.490(13) 1 calc R U P A 2
C54' C 0.0066(13) 0.1310(12) 0.1518(11) 0.051(3) Uani 0.490(13) 1 d D U P A 2
H54D H -0.076133 0.120421 0.163970 0.076 Uiso 0.490(13) 1 calc R U P A 2
H54E H 0.026160 0.068763 0.114341 0.076 Uiso 0.490(13) 1 calc R U P A 2
H54F H 0.016508 0.194049 0.122327 0.076 Uiso 0.490(13) 1 calc R U P A 2
O2 O 0.7770(4) 0.7605(4) 0.0483(3) 0.0714(14) Uani 1 1 d . . . . .
C1 C 0.3435(4) 0.5160(4) 0.2412(3) 0.0347(9) Uani 1 1 d . . . . .
C2 C 0.4158(4) 0.5783(4) 0.2180(3) 0.0355(9) Uani 1 1 d . . . . .
C3 C 0.5088(4) 0.6273(4) 0.1751(3) 0.0332(9) Uani 1 1 d . . . . .
C4 C 0.5578(5) 0.5692(4) 0.1074(3) 0.0441(11) Uani 1 1 d . . . . .
H4 H 0.530388 0.496815 0.089761 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6455(5) 0.6160(5) 0.0659(3) 0.0523(14) Uani 1 1 d . . . . .
H5 H 0.676501 0.575982 0.019269 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6884(5) 0.7207(5) 0.0917(3) 0.0480(12) Uani 1 1 d . . . . .
C7 C 0.6424(5) 0.7793(4) 0.1585(3) 0.0453(11) Uani 1 1 d . . . . .
H7 H 0.670849 0.851387 0.176475 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5536(4) 0.7313(4) 0.1993(3) 0.0411(10) Uani 1 1 d . . . . .
H8 H 0.522779 0.771916 0.245632 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8234(8) 0.8677(7) 0.0748(5) 0.082(3) Uani 1 1 d . . . . .
H9A H 0.884921 0.886494 0.038407 0.123 Uiso 1 1 calc R U . . .
H9B H 0.858123 0.876096 0.135850 0.123 Uiso 1 1 calc R U . . .
H9C H 0.759077 0.914460 0.068314 0.123 Uiso 1 1 calc R U . . .
C10 C 0.1646(6) 0.3833(5) 0.1380(3) 0.0511(14) Uani 1 1 d . . . . .
H10A H 0.189004 0.446026 0.111503 0.077 Uiso 1 1 calc R U . . .
H10B H 0.077790 0.369143 0.127409 0.077 Uiso 1 1 calc R U . . .
H10C H 0.201911 0.322037 0.112256 0.077 Uiso 1 1 calc R U . . .
C33 C -0.0014(5) 0.8023(4) 0.3577(4) 0.0463(11) Uani 1 1 d . . . . .
H33 H -0.012878 0.861880 0.397955 0.056 Uiso 1 1 calc R U . . .
C34 C -0.0960(5) 0.7510(5) 0.2989(4) 0.0493(12) Uani 1 1 d . . . . .
H34 H -0.173195 0.775281 0.298298 0.059 Uiso 1 1 calc R U . . .
C35 C -0.0757(5) 0.6655(5) 0.2424(4) 0.0471(11) Uani 1 1 d . . . . .
H35 H -0.138863 0.629534 0.202022 0.057 Uiso 1 1 calc R U . . .
C36 C 0.0374(5) 0.6317(4) 0.2443(3) 0.0430(10) Uani 1 1 d . . . . .
H36 H 0.050561 0.572061 0.204733 0.052 Uiso 1 1 calc R U . . .
C42 C -0.0417(5) 0.4140(5) 0.3971(4) 0.0495(12) Uani 1 1 d . . . . .
H42A H -0.009878 0.393189 0.452918 0.074 Uiso 1 1 calc R U . . .
H42B H -0.118459 0.443122 0.402845 0.074 Uiso 1 1 calc R U . . .
H42C H 0.014164 0.467814 0.380168 0.074 Uiso 1 1 calc R U . . .
C43 C -0.1330(5) 0.2272(5) 0.3582(5) 0.0589(15) Uani 1 1 d . . . . .
H43A H -0.154572 0.169213 0.310406 0.088 Uiso 1 1 calc R U . . .
H43B H -0.205537 0.254272 0.377881 0.088 Uiso 1 1 calc R U . . .
H43C H -0.086649 0.200942 0.406623 0.088 Uiso 1 1 calc R U . . .
C44 C -0.1214(5) 0.3468(5) 0.2430(4) 0.0502(12) Uani 1 1 d . . . . .
H44A H -0.076260 0.408209 0.226511 0.075 Uiso 1 1 calc R U . . .
H44B H -0.201931 0.365045 0.252309 0.075 Uiso 1 1 calc R U . . .
H44C H -0.126200 0.287167 0.196332 0.075 Uiso 1 1 calc R U . . .
F14 F 0.3470(3) 0.9544(3) 0.6038(2) 0.0584(8) Uani 1 1 d D U . . .
B1 B 0.2704(6) 1.0325(6) 0.6227(4) 0.0430(13) Uani 0.892(8) 1 d D U P B 1
F11 F 0.2310(3) 1.0234(3) 0.7040(2) 0.0508(10) Uani 0.892(8) 1 d D U P B 1
F12 F 0.1739(4) 1.0208(7) 0.5587(5) 0.0556(14) Uani 0.892(8) 1 d D U P B 1
F13 F 0.3308(8) 1.1314(4) 0.6275(5) 0.0594(16) Uani 0.892(8) 1 d D U P B 1
B1' B 0.287(2) 1.0403(18) 0.5808(16) 0.049(4) Uani 0.108(8) 1 d D U P B 2
F11' F 0.317(3) 1.065(2) 0.5002(15) 0.060(7) Uani 0.108(8) 1 d D U P B 2
F12' F 0.165(2) 1.015(4) 0.575(4) 0.042(7) Uani 0.108(8) 1 d D U P B 2
F13' F 0.321(6) 1.1276(19) 0.642(2) 0.047(7) Uani 0.108(8) 1 d D U P B 2
O1S O 0.5396(8) 0.2297(7) 0.2184(5) 0.090(2) Uani 0.796(13) 1 d D U P C 1
C11S C 0.5806(18) 0.1296(12) 0.1998(10) 0.103(4) Uani 0.796(13) 1 d D U P C 1
H11E H 0.662859 0.137547 0.184366 0.124 Uiso 0.796(13) 1 calc R U P C 1
H11F H 0.581728 0.092294 0.251933 0.124 Uiso 0.796(13) 1 calc R U P C 1
C12S C 0.5095(14) 0.0727(10) 0.1335(9) 0.093(3) Uani 0.796(13) 1 d D U P C 1
H12A H 0.446446 0.029005 0.155487 0.111 Uiso 0.796(13) 1 calc R U P C 1
H12B H 0.555817 0.025211 0.097833 0.111 Uiso 0.796(13) 1 calc R U P C 1
C13S C 0.4541(13) 0.1548(12) 0.0791(8) 0.087(3) Uani 0.796(13) 1 d D U P C 1
H13A H 0.484416 0.152251 0.021681 0.104 Uiso 0.796(13) 1 calc R U P C 1
H13B H 0.366146 0.143753 0.070454 0.104 Uiso 0.796(13) 1 calc R U P C 1
C14S C 0.4974(10) 0.2579(8) 0.1371(7) 0.072(2) Uani 0.796(13) 1 d D U P C 1
H14A H 0.561920 0.296400 0.112381 0.086 Uiso 0.796(13) 1 calc R U P C 1
H14B H 0.431410 0.303928 0.142762 0.086 Uiso 0.796(13) 1 calc R U P C 1
O2S O 0.483(3) 0.103(3) 0.077(2) 0.102(6) Uani 0.204(13) 1 d D U P C 2
C21S C 0.591(4) 0.091(3) 0.126(3) 0.095(5) Uani 0.204(13) 1 d D U P C 2
H21G H 0.591559 0.017096 0.140065 0.114 Uiso 0.204(13) 1 calc R U P C 2
H21H H 0.658031 0.104285 0.091896 0.114 Uiso 0.204(13) 1 calc R U P C 2
C22S C 0.604(6) 0.159(4) 0.200(3) 0.090(5) Uani 0.204(13) 1 d D U P C 2
H22A H 0.689156 0.176776 0.221772 0.108 Uiso 0.204(13) 1 calc R U P C 2
H22B H 0.562857 0.129285 0.245295 0.108 Uiso 0.204(13) 1 calc R U P C 2
C23S C 0.546(5) 0.258(3) 0.173(3) 0.088(5) Uani 0.204(13) 1 d D U P C 2
H23A H 0.497564 0.287883 0.217783 0.105 Uiso 0.204(13) 1 calc R U P C 2
H23B H 0.606900 0.313744 0.163221 0.105 Uiso 0.204(13) 1 calc R U P C 2
C24S C 0.469(5) 0.212(3) 0.089(3) 0.089(6) Uani 0.204(13) 1 d D U P C 2
H24A H 0.384689 0.224016 0.093503 0.107 Uiso 0.204(13) 1 calc R U P C 2
H24B H 0.494999 0.245856 0.039556 0.107 Uiso 0.204(13) 1 calc R U P C 2
O3S O -0.1618(15) 0.1174(13) -0.0689(12) 0.102(3) Uani 0.425(3) 1 d D U P D 1
C31S C -0.1024(17) 0.2156(16) -0.0823(14) 0.088(3) Uani 0.425(3) 1 d D U P D 1
H31E H -0.089458 0.213434 -0.144218 0.106 Uiso 0.425(3) 1 calc R U P D 1
H31F H -0.023723 0.226955 -0.046596 0.106 Uiso 0.425(3) 1 calc R U P D 1
C32S C -0.176(2) 0.3053(14) -0.0572(17) 0.086(4) Uani 0.425(3) 1 d D U P D 1
H32A H -0.130778 0.357503 -0.010907 0.104 Uiso 0.425(3) 1 calc R U P D 1
H32B H -0.199335 0.341755 -0.108140 0.104 Uiso 0.425(3) 1 calc R U P D 1
C33S C -0.2843(18) 0.2557(17) -0.0249(16) 0.094(4) Uani 0.425(3) 1 d D U P D 1
H33A H -0.357290 0.286135 -0.047726 0.112 Uiso 0.425(3) 1 calc R U P D 1
H33B H -0.276859 0.265774 0.039480 0.112 Uiso 0.425(3) 1 calc R U P D 1
C34S C -0.2861(17) 0.1395(17) -0.0605(18) 0.103(4) Uani 0.425(3) 1 d D U P D 1
H34A H -0.320327 0.094544 -0.020336 0.124 Uiso 0.425(3) 1 calc R U P D 1
H34B H -0.334917 0.124396 -0.117933 0.124 Uiso 0.425(3) 1 calc R U P D 1
O4S O -0.218(2) 0.1263(15) -0.0294(13) 0.100(4) Uani 0.365(3) 1 d D U P E 2
C41S C -0.244(3) 0.1764(18) -0.1064(15) 0.098(4) Uani 0.365(3) 1 d D U P E 2
H41A H -0.323590 0.150621 -0.136734 0.118 Uiso 0.365(3) 1 calc R U P E 2
H41B H -0.183619 0.162431 -0.147073 0.118 Uiso 0.365(3) 1 calc R U P E 2
C42S C -0.238(2) 0.2933(17) -0.0726(16) 0.091(4) Uani 0.365(3) 1 d D U P E 2
H42D H -0.231197 0.337554 -0.120082 0.109 Uiso 0.365(3) 1 calc R U P E 2
H42E H -0.308374 0.310480 -0.043221 0.109 Uiso 0.365(3) 1 calc R U P E 2
C43S C -0.126(2) 0.3080(16) -0.0089(16) 0.091(4) Uani 0.365(3) 1 d D U P E 2
H43D H -0.131236 0.364138 0.039980 0.109 Uiso 0.365(3) 1 calc R U P E 2
H43E H -0.054854 0.325947 -0.037854 0.109 Uiso 0.365(3) 1 calc R U P E 2
C44S C -0.122(2) 0.1998(15) 0.0218(14) 0.087(4) Uani 0.365(3) 1 d D U P E 2
H44D H -0.043915 0.172361 0.014196 0.104 Uiso 0.365(3) 1 calc R U P E 2
H44E H -0.132420 0.205717 0.084440 0.104 Uiso 0.365(3) 1 calc R U P E 2
O5S O -0.228(3) 0.209(2) 0.0335(16) 0.093(4) Uani 0.210(3) 1 d D U P F 3
C51S C -0.239(4) 0.308(3) 0.001(2) 0.091(4) Uani 0.210(3) 1 d D U P F 3
H51A H -0.206503 0.367265 0.047031 0.109 Uiso 0.210(3) 1 calc R U P F 3
H51B H -0.324443 0.317460 -0.015253 0.109 Uiso 0.210(3) 1 calc R U P F 3
C52S C -0.172(5) 0.310(3) -0.077(3) 0.091(4) Uani 0.210(3) 1 d D U P F 3
H52G H -0.088322 0.337940 -0.059425 0.109 Uiso 0.210(3) 1 calc R U P F 3
H52H H -0.209713 0.353808 -0.118674 0.109 Uiso 0.210(3) 1 calc R U P F 3
C53S C -0.182(5) 0.195(3) -0.115(2) 0.095(4) Uani 0.210(3) 1 d D U P F 3
H53G H -0.115951 0.178795 -0.150249 0.114 Uiso 0.210(3) 1 calc R U P F 3
H53H H -0.258943 0.173006 -0.151303 0.114 Uiso 0.210(3) 1 calc R U P F 3
C54S C -0.172(5) 0.142(3) -0.032(2) 0.097(4) Uani 0.210(3) 1 d D U P F 3
H54G H -0.212525 0.069914 -0.043537 0.116 Uiso 0.210(3) 1 calc R U P F 3
H54H H -0.086847 0.137328 -0.011350 0.116 Uiso 0.210(3) 1 calc R U P F 3


_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 C1 2.024(5) . ?
Pt1 C10 2.099(5) . ?
Pt1 N12' 2.214(10) . ?
Pt1 P1' 2.227(8) . ?
Pt1 P1 2.235(7) . ?
Pt1 N12 2.282(9) . ?
Pt1 Cu1 3.0934(8) . ?
Cu1 C1 1.982(5) . ?
Cu1 N3 2.079(4) . ?
Cu1 N2 2.107(10) . ?
Cu1 N2' 2.120(10) . ?
Cu1 N11 2.136(10) . ?
Cu1 C2 2.141(4) . ?
Cu1 N11' 2.222(10) . ?
N3 C36 1.337(7) . ?
N3 C32 1.341(7) . ?
C32 C33 1.390(7) . ?
C32 C31 1.499(12) . ?
C32 C31' 1.532(13) . ?
C41 C43 1.520(8) . ?
C41 C44 1.526(8) . ?
C41 C42 1.545(8) . ?
C41 P1' 1.861(10) . ?
C41 P1 1.889(9) . ?
P1 O1 1.663(10) . ?
P1 C51 1.853(11) . ?
O1 C18 1.362(13) . ?
N11 C19 1.336(13) . ?
N11 C12 1.356(13) . ?
N12 C18 1.339(12) . ?
N12 C19 1.380(13) . ?
C11 C12 1.470(17) . ?
C11 N2 1.479(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.423(14) . ?
C13 C14 1.310(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.425(17) . ?
C15 C19 1.432(11) . ?
C16 C17 1.350(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.428(12) . ?
C17 H17 0.9500 . ?
N2 C21 1.472(14) . ?
N2 C31 1.490(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C51 C52 1.518(14) . ?
C51 C54 1.543(18) . ?
C51 C53 1.556(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
P1' O1' 1.684(10) . ?
P1' C51' 1.840(11) . ?
O1' C18' 1.354(14) . ?
N11' C12' 1.358(12) . ?
N11' C19' 1.359(13) . ?
N12' C18' 1.341(13) . ?
N12' C19' 1.344(13) . ?
C11' C12' 1.467(17) . ?
C11' N2' 1.482(14) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.434(15) . ?
C13' C14' 1.311(19) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.393(17) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.430(17) . ?
C15' C19' 1.439(11) . ?
C16' C17' 1.341(17) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.418(13) . ?
C17' H17' 0.9500 . ?
N2' C21' 1.466(15) . ?
N2' C31' 1.485(12) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C51' C52' 1.524(15) . ?
C51' C53' 1.545(13) . ?
C51' C54' 1.549(17) . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
O2 C6 1.373(6) . ?
O2 C9 1.424(9) . ?
C1 C2 1.214(7) . ?
C2 C3 1.452(6) . ?
C3 C8 1.378(7) . ?
C3 C4 1.403(7) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(8) . ?
C7 C8 1.391(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C33 C34 1.399(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
F14 B1' 1.394(12) . ?
F14 B1 1.394(7) . ?
B1 F13 1.380(9) . ?
B1 F12 1.385(8) . ?
B1 F11 1.404(7) . ?
B1' F13' 1.381(13) . ?
B1' F12' 1.384(12) . ?
B1' F11' 1.406(12) . ?
O1S C11S 1.398(17) . ?
O1S C14S 1.404(13) . ?
C11S C12S 1.340(17) . ?
C11S H11E 0.9900 . ?
C11S H11F 0.9900 . ?
C12S C13S 1.553(18) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.518(16) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
O2S C21S 1.40(3) . ?
O2S C24S 1.40(2) . ?
C21S C22S 1.34(2) . ?
C21S H21G 0.9900 . ?
C21S H21H 0.9900 . ?
C22S C23S 1.54(3) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C23S C24S 1.52(2) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
O3S C31S 1.43(2) . ?
O3S C34S 1.474(13) . ?
C31S C32S 1.504(16) . ?
C31S H31E 0.9900 . ?
C31S H31F 0.9900 . ?
C32S C33S 1.502(15) . ?
C32S H32A 0.9900 . ?
C32S H32B 0.9900 . ?
C33S C34S 1.515(14) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C34S H34A 0.9900 . ?
C34S H34B 0.9900 . ?
O4S C41S 1.44(2) . ?
O4S C44S 1.479(13) . ?
C41S C42S 1.513(18) . ?
C41S H41A 0.9900 . ?
C41S H41B 0.9900 . ?
C42S C43S 1.510(17) . ?
C42S H42D 0.9900 . ?
C42S H42E 0.9900 . ?
C43S C44S 1.518(14) . ?
C43S H43D 0.9900 . ?
C43S H43E 0.9900 . ?
C44S H44D 0.9900 . ?
C44S H44E 0.9900 . ?
O5S C51S 1.43(2) . ?
O5S C54S 1.478(15) . ?
C51S C52S 1.505(19) . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C52S C53S 1.511(17) . ?
C52S H52G 0.9900 . ?
C52S H52H 0.9900 . ?
C53S C54S 1.523(15) . ?
C53S H53G 0.9900 . ?
C53S H53H 0.9900 . ?
C54S H54G 0.9900 . ?
C54S H54H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C10 84.5(2) . . ?
C1 Pt1 N12' 103.0(4) . . ?
C10 Pt1 N12' 172.5(4) . . ?
C1 Pt1 P1' 173.2(3) . . ?
C10 Pt1 P1' 91.7(3) . . ?
N12' Pt1 P1' 80.8(4) . . ?
C1 Pt1 P1 172.5(3) . . ?
C10 Pt1 P1 99.8(3) . . ?
C1 Pt1 N12 96.1(4) . . ?
C10 Pt1 N12 179.3(6) . . ?
P1 Pt1 N12 79.6(4) . . ?
C1 Pt1 Cu1 38.95(14) . . ?
C10 Pt1 Cu1 104.59(19) . . ?
N12' Pt1 Cu1 81.7(4) . . ?
P1' Pt1 Cu1 147.9(2) . . ?
P1 Pt1 Cu1 143.5(2) . . ?
N12 Pt1 Cu1 75.7(3) . . ?
C1 Cu1 N3 116.20(18) . . ?
C1 Cu1 N2 160.2(4) . . ?
N3 Cu1 N2 81.4(3) . . ?
C1 Cu1 N2' 160.5(4) . . ?
N3 Cu1 N2' 83.3(4) . . ?
C1 Cu1 N11 101.1(5) . . ?
N3 Cu1 N11 106.5(7) . . ?
N2 Cu1 N11 81.1(5) . . ?
C1 Cu1 C2 33.98(19) . . ?
N3 Cu1 C2 133.23(17) . . ?
N2 Cu1 C2 127.1(4) . . ?
N2' Cu1 C2 132.2(4) . . ?
N11 Cu1 C2 113.4(7) . . ?
C1 Cu1 N11' 95.6(5) . . ?
N3 Cu1 N11' 105.2(7) . . ?
N2' Cu1 N11' 77.2(5) . . ?
C2 Cu1 N11' 111.3(6) . . ?
C1 Cu1 Pt1 39.95(14) . . ?
N3 Cu1 Pt1 87.05(12) . . ?
N2 Cu1 Pt1 158.1(4) . . ?
N2' Cu1 Pt1 149.1(4) . . ?
N11 Cu1 Pt1 84.5(3) . . ?
C2 Cu1 Pt1 73.90(13) . . ?
N11' Cu1 Pt1 77.3(3) . . ?
C36 N3 C32 118.6(4) . . ?
C36 N3 Cu1 128.9(4) . . ?
C32 N3 Cu1 112.4(3) . . ?
N3 C32 C33 122.3(5) . . ?
N3 C32 C31 117.0(7) . . ?
C33 C32 C31 120.6(7) . . ?
N3 C32 C31' 113.5(7) . . ?
C33 C32 C31' 122.9(7) . . ?
C43 C41 C44 110.6(5) . . ?
C43 C41 C42 109.5(5) . . ?
C44 C41 C42 108.8(5) . . ?
C43 C41 P1' 114.9(5) . . ?
C44 C41 P1' 103.5(5) . . ?
C42 C41 P1' 109.4(4) . . ?
C43 C41 P1 113.2(4) . . ?
C44 C41 P1 112.4(5) . . ?
C42 C41 P1 102.0(4) . . ?
O1 P1 C51 98.2(7) . . ?
O1 P1 C41 104.3(6) . . ?
C51 P1 C41 113.1(6) . . ?
O1 P1 Pt1 103.2(5) . . ?
C51 P1 Pt1 118.0(5) . . ?
C41 P1 Pt1 116.5(4) . . ?
C18 O1 P1 120.7(7) . . ?
C19 N11 C12 123.7(10) . . ?
C19 N11 Cu1 128.6(8) . . ?
C12 N11 Cu1 107.7(8) . . ?
C18 N12 C19 114.6(9) . . ?
C18 N12 Pt1 113.6(8) . . ?
C19 N12 Pt1 131.7(8) . . ?
C12 C11 N2 111.5(9) . . ?
C12 C11 H11A 109.3 . . ?
N2 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N2 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 118.7(13) . . ?
N11 C12 C11 119.9(10) . . ?
C13 C12 C11 121.4(11) . . ?
C14 C13 C12 119.6(12) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.7(11) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 125.1(10) . . ?
C14 C15 C19 119.1(12) . . ?
C16 C15 C19 115.7(11) . . ?
C17 C16 C15 120.8(10) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 118.3(11) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N12 C18 O1 119.7(9) . . ?
N12 C18 C17 124.3(11) . . ?
O1 C18 C17 115.7(10) . . ?
N11 C19 N12 118.6(9) . . ?
N11 C19 C15 117.2(10) . . ?
N12 C19 C15 124.2(11) . . ?
C21 N2 C11 111.2(10) . . ?
C21 N2 C31 108.5(10) . . ?
C11 N2 C31 107.7(10) . . ?
C21 N2 Cu1 120.3(9) . . ?
C11 N2 Cu1 103.6(7) . . ?
C31 N2 Cu1 104.7(7) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 111.8(9) . . ?
N2 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C52 C51 C54 110.0(11) . . ?
C52 C51 C53 107.0(11) . . ?
C54 C51 C53 110.9(12) . . ?
C52 C51 P1 114.2(10) . . ?
C54 C51 P1 109.3(9) . . ?
C53 C51 P1 105.4(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1' P1' C51' 96.7(7) . . ?
O1' P1' C41 98.3(7) . . ?
C51' P1' C41 115.2(6) . . ?
O1' P1' Pt1 100.8(5) . . ?
C51' P1' Pt1 120.0(6) . . ?
C41 P1' Pt1 118.1(4) . . ?
C18' O1' P1' 117.7(9) . . ?
C12' N11' C19' 115.9(9) . . ?
C12' N11' Cu1 110.2(8) . . ?
C19' N11' Cu1 133.7(7) . . ?
C18' N12' C19' 120.6(10) . . ?
C18' N12' Pt1 110.2(9) . . ?
C19' N12' Pt1 126.9(8) . . ?
C12' C11' N2' 112.6(10) . . ?
C12' C11' H11C 109.1 . . ?
N2' C11' H11C 109.1 . . ?
C12' C11' H11D 109.1 . . ?
N2' C11' H11D 109.1 . . ?
H11C C11' H11D 107.8 . . ?
N11' C12' C13' 122.5(13) . . ?
N11' C12' C11' 116.6(10) . . ?
C13' C12' C11' 120.9(11) . . ?
C14' C13' C12' 120.6(12) . . ?
C14' C13' H13' 119.7 . . ?
C12' C13' H13' 119.7 . . ?
C13' C14' C15' 120.3(11) . . ?
C13' C14' H14' 119.9 . . ?
C15' C14' H14' 119.9 . . ?
C14' C15' C16' 125.0(11) . . ?
C14' C15' C19' 117.4(12) . . ?
C16' C15' C19' 117.6(11) . . ?
C17' C16' C15' 121.8(9) . . ?
C17' C16' H16' 119.1 . . ?
C15' C16' H16' 119.1 . . ?
C16' C17' C18' 117.0(11) . . ?
C16' C17' H17' 121.5 . . ?
C18' C17' H17' 121.5 . . ?
N12' C18' O1' 122.4(10) . . ?
N12' C18' C17' 123.4(12) . . ?
O1' C18' C17' 113.8(11) . . ?
N12' C19' N11' 116.9(9) . . ?
N12' C19' C15' 119.5(11) . . ?
N11' C19' C15' 123.3(10) . . ?
C21' N2' C11' 109.6(10) . . ?
C21' N2' C31' 110.8(11) . . ?
C11' N2' C31' 110.9(11) . . ?
C21' N2' Cu1 117.8(9) . . ?
C11' N2' Cu1 105.5(8) . . ?
C31' N2' Cu1 102.0(8) . . ?
N2' C21' H21D 109.5 . . ?
N2' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
N2' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N2' C31' C32 112.1(10) . . ?
N2' C31' H31C 109.2 . . ?
C32 C31' H31C 109.2 . . ?
N2' C31' H31D 109.2 . . ?
C32 C31' H31D 109.2 . . ?
H31C C31' H31D 107.9 . . ?
C52' C51' C53' 107.6(11) . . ?
C52' C51' C54' 107.4(10) . . ?
C53' C51' C54' 109.8(11) . . ?
C52' C51' P1' 115.1(11) . . ?
C53' C51' P1' 105.9(9) . . ?
C54' C51' P1' 110.9(9) . . ?
C51' C52' H52D 109.5 . . ?
C51' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51' C53' H53D 109.5 . . ?
C51' C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51' C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51' C54' H54D 109.5 . . ?
C51' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C51' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C6 O2 C9 117.6(5) . . ?
C2 C1 Cu1 80.2(3) . . ?
C2 C1 Pt1 176.7(4) . . ?
Cu1 C1 Pt1 101.1(2) . . ?
C1 C2 C3 164.4(5) . . ?
C1 C2 Cu1 65.8(3) . . ?
C3 C2 Cu1 129.8(4) . . ?
C8 C3 C4 117.1(4) . . ?
C8 C3 C2 122.1(4) . . ?
C4 C3 C2 120.8(4) . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O2 C6 C7 123.4(5) . . ?
O2 C6 C5 116.8(5) . . ?
C7 C6 C5 119.8(5) . . ?
C6 C7 C8 119.1(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C7 122.6(5) . . ?
C3 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Pt1 C10 H10A 109.5 . . ?
Pt1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Pt1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 C33 C34 118.2(5) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 119.0(5) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.5(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N3 C36 C35 122.4(5) . . ?
N3 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F13 B1 F12 110.4(6) . . ?
F13 B1 F14 109.6(6) . . ?
F12 B1 F14 109.6(6) . . ?
F13 B1 F11 107.9(5) . . ?
F12 B1 F11 109.9(6) . . ?
F14 B1 F11 109.5(5) . . ?
F13' B1' F12' 110.4(15) . . ?
F13' B1' F14 109.5(15) . . ?
F12' B1' F14 109.5(15) . . ?
F13' B1' F11' 108.1(16) . . ?
F12' B1' F11' 109.5(16) . . ?
F14 B1' F11' 109.7(14) . . ?
C11S O1S C14S 105.0(8) . . ?
C12S C11S O1S 109.9(13) . . ?
C12S C11S H11E 109.7 . . ?
O1S C11S H11E 109.7 . . ?
C12S C11S H11F 109.7 . . ?
O1S C11S H11F 109.7 . . ?
H11E C11S H11F 108.2 . . ?
C11S C12S C13S 105.7(12) . . ?
C11S C12S H12A 110.6 . . ?
C13S C12S H12A 110.6 . . ?
C11S C12S H12B 110.6 . . ?
C13S C12S H12B 110.6 . . ?
H12A C12S H12B 108.7 . . ?
C14S C13S C12S 101.0(9) . . ?
C14S C13S H13A 111.6 . . ?
C12S C13S H13A 111.6 . . ?
C14S C13S H13B 111.6 . . ?
C12S C13S H13B 111.6 . . ?
H13A C13S H13B 109.4 . . ?
O1S C14S C13S 106.3(9) . . ?
O1S C14S H14A 110.5 . . ?
C13S C14S H14A 110.5 . . ?
O1S C14S H14B 110.5 . . ?
C13S C14S H14B 110.5 . . ?
H14A C14S H14B 108.7 . . ?
C21S O2S C24S 106(2) . . ?
C22S C21S O2S 109(3) . . ?
C22S C21S H21G 109.8 . . ?
O2S C21S H21G 109.8 . . ?
C22S C21S H21H 109.8 . . ?
O2S C21S H21H 109.8 . . ?
H21G C21S H21H 108.3 . . ?
C21S C22S C23S 104(2) . . ?
C21S C22S H22A 110.9 . . ?
C23S C22S H22A 110.9 . . ?
C21S C22S H22B 110.9 . . ?
C23S C22S H22B 110.9 . . ?
H22A C22S H22B 108.9 . . ?
C24S C23S C22S 101.4(19) . . ?
C24S C23S H23A 111.5 . . ?
C22S C23S H23A 111.5 . . ?
C24S C23S H23B 111.5 . . ?
C22S C23S H23B 111.5 . . ?
H23A C23S H23B 109.3 . . ?
O2S C24S C23S 106.7(19) . . ?
O2S C24S H24A 110.4 . . ?
C23S C24S H24A 110.4 . . ?
O2S C24S H24B 110.4 . . ?
C23S C24S H24B 110.4 . . ?
H24A C24S H24B 108.6 . . ?
C31S O3S C34S 105.6(14) . . ?
O3S C31S C32S 109.9(13) . . ?
O3S C31S H31E 109.7 . . ?
C32S C31S H31E 109.7 . . ?
O3S C31S H31F 109.7 . . ?
C32S C31S H31F 109.7 . . ?
H31E C31S H31F 108.2 . . ?
C33S C32S C31S 106.0(13) . . ?
C33S C32S H32A 110.5 . . ?
C31S C32S H32A 110.5 . . ?
C33S C32S H32B 110.5 . . ?
C31S C32S H32B 110.5 . . ?
H32A C32S H32B 108.7 . . ?
C32S C33S C34S 103.3(14) . . ?
C32S C33S H33A 111.1 . . ?
C34S C33S H33A 111.1 . . ?
C32S C33S H33B 111.1 . . ?
C34S C33S H33B 111.1 . . ?
H33A C33S H33B 109.1 . . ?
O3S C34S C33S 107.1(14) . . ?
O3S C34S H34A 110.3 . . ?
C33S C34S H34A 110.3 . . ?
O3S C34S H34B 110.3 . . ?
C33S C34S H34B 110.3 . . ?
H34A C34S H34B 108.6 . . ?
C41S O4S C44S 102.5(14) . . ?
O4S C41S C42S 104.2(15) . . ?
O4S C41S H41A 110.9 . . ?
C42S C41S H41A 110.9 . . ?
O4S C41S H41B 110.9 . . ?
C42S C41S H41B 110.9 . . ?
H41A C41S H41B 108.9 . . ?
C43S C42S C41S 101.9(14) . . ?
C43S C42S H42D 111.4 . . ?
C41S C42S H42D 111.4 . . ?
C43S C42S H42E 111.4 . . ?
C41S C42S H42E 111.4 . . ?
H42D C42S H42E 109.2 . . ?
C42S C43S C44S 102.3(14) . . ?
C42S C43S H43D 111.3 . . ?
C44S C43S H43D 111.3 . . ?
C42S C43S H43E 111.3 . . ?
C44S C43S H43E 111.3 . . ?
H43D C43S H43E 109.2 . . ?
O4S C44S C43S 109.2(14) . . ?
O4S C44S H44D 109.8 . . ?
C43S C44S H44D 109.8 . . ?
O4S C44S H44E 109.8 . . ?
C43S C44S H44E 109.8 . . ?
H44D C44S H44E 108.3 . . ?
C51S O5S C54S 106.1(15) . . ?
O5S C51S C52S 108.5(16) . . ?
O5S C51S H51A 110.0 . . ?
C52S C51S H51A 110.0 . . ?
O5S C51S H51B 110.0 . . ?
C52S C51S H51B 110.0 . . ?
H51A C51S H51B 108.4 . . ?
C51S C52S C53S 103.1(16) . . ?
C51S C52S H52G 111.1 . . ?
C53S C52S H52G 111.1 . . ?
C51S C52S H52H 111.1 . . ?
C53S C52S H52H 111.1 . . ?
H52G C52S H52H 109.1 . . ?
C52S C53S C54S 100.3(16) . . ?
C52S C53S H53G 111.7 . . ?
C54S C53S H53G 111.7 . . ?
C52S C53S H53H 111.7 . . ?
C54S C53S H53H 111.7 . . ?
H53G C53S H53H 109.5 . . ?
O5S C54S C53S 107.4(16) . . ?
O5S C54S H54G 110.2 . . ?
C53S C54S H54G 110.2 . . ?
O5S C54S H54H 110.2 . . ?
C53S C54S H54H 110.2 . . ?
H54G C54S H54H 108.5 . . ?

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
C36 N3 C32 C33 -0.3(8) . . . . ?
Cu1 N3 C32 C33 176.6(4) . . . . ?
C36 N3 C32 C31 -176.5(9) . . . . ?
Cu1 N3 C32 C31 0.3(10) . . . . ?
C36 N3 C32 C31' 167.3(9) . . . . ?
Cu1 N3 C32 C31' -15.9(9) . . . . ?
C43 C41 P1 O1 -66.1(7) . . . . ?
C44 C41 P1 O1 167.8(6) . . . . ?
C42 C41 P1 O1 51.4(6) . . . . ?
C43 C41 P1 C51 39.5(8) . . . . ?
C44 C41 P1 C51 -86.7(7) . . . . ?
C42 C41 P1 C51 157.0(6) . . . . ?
C43 C41 P1 Pt1 -179.0(5) . . . . ?
C44 C41 P1 Pt1 54.8(6) . . . . ?
C42 C41 P1 Pt1 -61.5(6) . . . . ?
C51 P1 O1 C18 138.2(11) . . . . ?
C41 P1 O1 C18 -105.4(11) . . . . ?
Pt1 P1 O1 C18 16.8(12) . . . . ?
C19 N11 C12 C13 3(3) . . . . ?
Cu1 N11 C12 C13 -175.6(13) . . . . ?
C19 N11 C12 C11 -178(2) . . . . ?
Cu1 N11 C12 C11 4(2) . . . . ?
N2 C11 C12 N11 27(2) . . . . ?
N2 C11 C12 C13 -154.1(14) . . . . ?
N11 C12 C13 C14 -2(2) . . . . ?
C11 C12 C13 C14 178.5(15) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 -175.1(13) . . . . ?
C13 C14 C15 C19 2(2) . . . . ?
C14 C15 C16 C17 173.8(14) . . . . ?
C19 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C18 1.5(19) . . . . ?
C19 N12 C18 O1 169.0(17) . . . . ?
Pt1 N12 C18 O1 -8(2) . . . . ?
C19 N12 C18 C17 -17(3) . . . . ?
Pt1 N12 C18 C17 165.8(13) . . . . ?
P1 O1 C18 N12 -6(2) . . . . ?
P1 O1 C18 C17 179.1(11) . . . . ?
C16 C17 C18 N12 10(2) . . . . ?
C16 C17 C18 O1 -176.2(12) . . . . ?
C12 N11 C19 N12 180(2) . . . . ?
Cu1 N11 C19 N12 -2(3) . . . . ?
C12 N11 C19 C15 -1(3) . . . . ?
Cu1 N11 C19 C15 177.2(17) . . . . ?
C18 N12 C19 N11 -166(2) . . . . ?
Pt1 N12 C19 N11 10(3) . . . . ?
C18 N12 C19 C15 15(3) . . . . ?
Pt1 N12 C19 C15 -168.7(18) . . . . ?
C14 C15 C19 N11 -1(3) . . . . ?
C16 C15 C19 N11 176.0(17) . . . . ?
C14 C15 C19 N12 177.6(19) . . . . ?
C16 C15 C19 N12 -5(3) . . . . ?
C12 C11 N2 C21 -171.9(12) . . . . ?
C12 C11 N2 C31 69.3(14) . . . . ?
C12 C11 N2 Cu1 -41.3(13) . . . . ?
C21 N2 C31 C32 92.4(14) . . . . ?
C11 N2 C31 C32 -147.1(11) . . . . ?
Cu1 N2 C31 C32 -37.3(13) . . . . ?
N3 C32 C31 N2 26.2(15) . . . . ?
C33 C32 C31 N2 -150.1(9) . . . . ?
O1 P1 C51 C52 40.9(11) . . . . ?
C41 P1 C51 C52 -68.6(12) . . . . ?
Pt1 P1 C51 C52 150.5(9) . . . . ?
O1 P1 C51 C54 164.5(9) . . . . ?
C41 P1 C51 C54 55.1(10) . . . . ?
Pt1 P1 C51 C54 -85.8(9) . . . . ?
O1 P1 C51 C53 -76.3(11) . . . . ?
C41 P1 C51 C53 174.3(9) . . . . ?
Pt1 P1 C51 C53 33.4(12) . . . . ?
C43 C41 P1' O1' -62.1(7) . . . . ?
C44 C41 P1' O1' 177.3(6) . . . . ?
C42 C41 P1' O1' 61.5(6) . . . . ?
C43 C41 P1' C51' 39.5(9) . . . . ?
C44 C41 P1' C51' -81.2(8) . . . . ?
C42 C41 P1' C51' 163.0(7) . . . . ?
C43 C41 P1' Pt1 -169.1(5) . . . . ?
C44 C41 P1' Pt1 70.3(6) . . . . ?
C42 C41 P1' Pt1 -45.5(7) . . . . ?
C51' P1' O1' C18' 142.2(12) . . . . ?
C41 P1' O1' C18' -101.0(12) . . . . ?
Pt1 P1' O1' C18' 19.9(12) . . . . ?
C19' N11' C12' C13' 0(3) . . . . ?
Cu1 N11' C12' C13' -175.3(14) . . . . ?
C19' N11' C12' C11' -177.9(18) . . . . ?
Cu1 N11' C12' C11' 6(2) . . . . ?
N2' C11' C12' N11' 25(2) . . . . ?
N2' C11' C12' C13' -153.0(15) . . . . ?
N11' C12' C13' C14' 0(3) . . . . ?
C11' C12' C13' C14' 177.9(15) . . . . ?
C12' C13' C14' C15' -1(2) . . . . ?
C13' C14' C15' C16' -175.5(14) . . . . ?
C13' C14' C15' C19' 3(2) . . . . ?
C14' C15' C16' C17' 175.2(13) . . . . ?
C19' C15' C16' C17' -3(2) . . . . ?
C15' C16' C17' C18' 3(2) . . . . ?
C19' N12' C18' O1' 175(2) . . . . ?
Pt1 N12' C18' O1' -21(2) . . . . ?
C19' N12' C18' C17' 2(3) . . . . ?
Pt1 N12' C18' C17' 166.1(14) . . . . ?
P1' O1' C18' N12' 0(2) . . . . ?
P1' O1' C18' C17' 173.6(12) . . . . ?
C16' C17' C18' N12' -2(2) . . . . ?
C16' C17' C18' O1' -176.0(13) . . . . ?
C18' N12' C19' N11' -175(2) . . . . ?
Pt1 N12' C19' N11' 23(3) . . . . ?
C18' N12' C19' C15' -2(3) . . . . ?
Pt1 N12' C19' C15' -163.3(17) . . . . ?
C12' N11' C19' N12' 174(2) . . . . ?
Cu1 N11' C19' N12' -11(3) . . . . ?
C12' N11' C19' C15' 1(3) . . . . ?
Cu1 N11' C19' C15' 175.6(18) . . . . ?
C14' C15' C19' N12' -175.9(19) . . . . ?
C16' C15' C19' N12' 3(3) . . . . ?
C14' C15' C19' N11' -3(3) . . . . ?
C16' C15' C19' N11' 175.6(19) . . . . ?
C12' C11' N2' C21' -171.9(12) . . . . ?
C12' C11' N2' C31' 65.5(15) . . . . ?
C12' C11' N2' Cu1 -44.1(13) . . . . ?
C21' N2' C31' C32 83.5(15) . . . . ?
C11' N2' C31' C32 -154.6(12) . . . . ?
Cu1 N2' C31' C32 -42.7(14) . . . . ?
N3 C32 C31' N2' 41.9(15) . . . . ?
C33 C32 C31' N2' -150.7(9) . . . . ?
O1' P1' C51' C52' 40.7(12) . . . . ?
C41 P1' C51' C52' -61.9(12) . . . . ?
Pt1 P1' C51' C52' 147.3(9) . . . . ?
O1' P1' C51' C53' -78.1(11) . . . . ?
C41 P1' C51' C53' 179.4(9) . . . . ?
Pt1 P1' C51' C53' 28.5(12) . . . . ?
O1' P1' C51' C54' 162.9(10) . . . . ?
C41 P1' C51' C54' 60.3(11) . . . . ?
Pt1 P1' C51' C54' -90.5(9) . . . . ?
Cu1 C1 C2 C3 -176.0(17) . . . . ?
C1 C2 C3 C8 -174.4(16) . . . . ?
Cu1 C2 C3 C8 10.4(7) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
Cu1 C2 C3 C4 -170.4(4) . . . . ?
C8 C3 C4 C5 -1.4(8) . . . . ?
C2 C3 C4 C5 179.4(5) . . . . ?
C3 C4 C5 C6 1.3(9) . . . . ?
C9 O2 C6 C7 0.4(10) . . . . ?
C9 O2 C6 C5 -179.2(6) . . . . ?
C4 C5 C6 O2 178.7(6) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
O2 C6 C7 C8 -179.1(5) . . . . ?
C5 C6 C7 C8 0.4(9) . . . . ?
C4 C3 C8 C7 1.0(7) . . . . ?
C2 C3 C8 C7 -179.8(5) . . . . ?
C6 C7 C8 C3 -0.5(8) . . . . ?
N3 C32 C33 C34 0.0(8) . . . . ?
C31 C32 C33 C34 176.1(9) . . . . ?
C31' C32 C33 C34 -166.3(10) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C32 N3 C36 C35 0.3(8) . . . . ?
Cu1 N3 C36 C35 -175.9(4) . . . . ?
C34 C35 C36 N3 -0.1(8) . . . . ?
C14S O1S C11S C12S -36.9(19) . . . . ?
O1S C11S C12S C13S 27(2) . . . . ?
C11S C12S C13S C14S -7.4(17) . . . . ?
C11S O1S C14S C13S 29.9(14) . . . . ?
C12S C13S C14S O1S -13.9(13) . . . . ?
C24S O2S C21S C22S 37(6) . . . . ?
O2S C21S C22S C23S -34(7) . . . . ?
C21S C22S C23S C24S 19(7) . . . . ?
C21S O2S C24S C23S -22(6) . . . . ?
C22S C23S C24S O2S 2(6) . . . . ?
C34S O3S C31S C32S 16(2) . . . . ?
O3S C31S C32S C33S 2(3) . . . . ?
C31S C32S C33S C34S -18(3) . . . . ?
C31S O3S C34S C33S -28(2) . . . . ?
C32S C33S C34S O3S 28(3) . . . . ?
C44S O4S C41S C42S -41(2) . . . . ?
O4S C41S C42S C43S 45(2) . . . . ?
C41S C42S C43S C44S -30(2) . . . . ?
C41S O4S C44S C43S 21(3) . . . . ?
C42S C43S C44S O4S 6(3) . . . . ?
C54S O5S C51S C52S -9(5) . . . . ?
O5S C51S C52S C53S 30(4) . . . . ?
C51S C52S C53S C54S -37(3) . . . . ?
C51S O5S C54S C53S -15(5) . . . . ?
C52S C53S C54S O5S 33(4) . . . . ?

_refine_diff_density_max         4.069
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.195

####################################################################### 
# 
# 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_jk693
_database_code_depnum_ccdc_archive 'CCDC 1975189'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT971_jk693               
;
PROBLEM: Check Calcd Resid. Dens.  1.00A   From Pt1             4.29 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Pt1 and Cu1 probably because of Fourier truncation ripples.
;
_vrf_PLAT972_jk693               
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From Pt1            -2.72 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Pt1 and Cu1 probably because of Fourier truncation ripples.
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H39 Cu N4 O P Pt 1+, B F4 1-, C4 H8 O'
_chemical_formula_sum            'C30 H47 B Cu F4 N4 O2 P Pt'
_exptl_crystal_recrystallization_method 
'slow evaporation of a THF solution at -30°C'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      96(2)
_chemical_formula_weight         872.12

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .

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'

_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.
;

_cell_length_a                   9.1729(4)
_cell_length_b                   30.0139(10)
_cell_length_c                   12.3335(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.445(3)
_cell_angle_gamma                90
_cell_volume                     3395.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    96(2)
_cell_measurement_reflns_used    12423
_cell_measurement_theta_min      2.9520
_cell_measurement_theta_max      75.1150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    9.284
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30688
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.945
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6162
_reflns_number_gt                5091
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1508P)²+25.7561P] 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         6162
_refine_ls_number_parameters     452
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2402
_refine_ls_wR_factor_gt          0.2262
_refine_ls_goodness_of_fit_ref   1.048
_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
Pt1 Pt 0.48436(5) 0.53972(2) 0.30688(3) 0.0524(2) Uani 1 1 d . . . . .
Cu1 Cu 0.6432(3) 0.60949(8) 0.35813(14) 0.0803(6) Uani 1 1 d . . . . .
P1 P 0.2617(3) 0.53258(9) 0.2354(2) 0.0498(6) Uani 1 1 d . . . . .
O1 O 0.1571(9) 0.5383(2) 0.3477(6) 0.0561(19) Uani 1 1 d . . . . .
N2 N 0.7801(13) 0.6647(3) 0.4448(8) 0.064(3) Uani 1 1 d . . . . .
N3 N 0.6800(12) 0.6483(4) 0.2312(8) 0.064(3) Uani 1 1 d . . . . .
N11 N 0.5317(13) 0.6174(3) 0.4991(7) 0.064(3) Uani 1 1 d . . . . .
N12 N 0.3530(12) 0.5703(3) 0.4324(7) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.6963(15) 0.5343(3) 0.3993(8) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.761300 0.558623 0.377555 0.077 Uiso 1 1 calc R U . . .
H1B H 0.742437 0.505669 0.383217 0.077 Uiso 1 1 calc R U . . .
H1C H 0.677427 0.536412 0.477190 0.077 Uiso 1 1 calc R U . . .
C2 C 0.6025(15) 0.5099(5) 0.1868(9) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.608496 0.477790 0.200668 0.101 Uiso 1 1 calc R U . . .
H2B H 0.700890 0.522567 0.185673 0.101 Uiso 1 1 calc R U . . .
H2C H 0.554503 0.515040 0.116651 0.101 Uiso 1 1 calc R U . . .
C11 C 0.728(2) 0.6673(6) 0.5558(11) 0.089(5) Uani 1 1 d . . . . .
H11A H 0.720755 0.699055 0.576531 0.107 Uiso 1 1 calc R U . . .
H11B H 0.802048 0.653331 0.604099 0.107 Uiso 1 1 calc R U . . .
C12 C 0.5841(17) 0.6453(4) 0.5749(9) 0.069(3) Uani 1 1 d . . . . .
C13 C 0.5120(16) 0.6519(5) 0.6729(10) 0.074(4) Uani 1 1 d . . . . .
H13 H 0.557039 0.668856 0.728967 0.088 Uiso 1 1 calc R U . . .
C14 C 0.3723(17) 0.6336(5) 0.6887(9) 0.069(3) Uani 1 1 d . . . . .
H14 H 0.318211 0.639805 0.752289 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3157(17) 0.6056(4) 0.6067(9) 0.066(3) Uani 1 1 d . . . . .
C16 C 0.1748(17) 0.5881(4) 0.6103(10) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.116747 0.592170 0.673012 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1206(16) 0.5651(4) 0.5228(10) 0.065(3) Uani 1 1 d . . . . .
H17 H 0.022920 0.554577 0.521173 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2152(15) 0.5576(4) 0.4359(9) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.4038(15) 0.5981(4) 0.5149(8) 0.058(3) Uani 1 1 d . . . . .
C21 C 0.938(2) 0.6658(7) 0.4396(15) 0.107(6) Uani 1 1 d . . . . .
H21A H 0.978313 0.640670 0.480679 0.161 Uiso 1 1 calc R U . . .
H21B H 0.973728 0.693818 0.470799 0.161 Uiso 1 1 calc R U . . .
H21C H 0.968409 0.663680 0.363803 0.161 Uiso 1 1 calc R U . . .
C31 C 0.726(2) 0.6989(4) 0.3761(10) 0.093(6) Uani 1 1 d . . . . .
H31A H 0.782030 0.726618 0.390395 0.111 Uiso 1 1 calc R U . . .
H31B H 0.623095 0.704760 0.393740 0.111 Uiso 1 1 calc R U . . .
C32 C 0.737(2) 0.6876(4) 0.2582(10) 0.078(4) Uani 1 1 d . . . . .
C33 C 0.798(3) 0.7146(5) 0.1832(13) 0.114(8) Uani 1 1 d . . . . .
H33 H 0.836704 0.742752 0.203809 0.137 Uiso 1 1 calc R U . . .
C34 C 0.802(3) 0.7006(5) 0.0742(11) 0.100(6) Uani 1 1 d . . . . .
H34 H 0.849579 0.718097 0.020570 0.120 Uiso 1 1 calc R U . . .
C35 C 0.7384(18) 0.6619(4) 0.0486(10) 0.073(4) Uani 1 1 d . . . . .
H35 H 0.736519 0.652452 -0.024855 0.088 Uiso 1 1 calc R U . . .
C36 C 0.6747(16) 0.6354(5) 0.1268(9) 0.068(3) Uani 1 1 d . . . . .
H36 H 0.627738 0.608359 0.107020 0.081 Uiso 1 1 calc R U . . .
C41 C 0.1909(15) 0.5786(4) 0.1502(10) 0.063(3) Uani 1 1 d . . . . .
C42 C 0.2361(17) 0.6230(4) 0.2056(11) 0.070(3) Uani 1 1 d . . . . .
H42A H 0.187114 0.625522 0.275665 0.105 Uiso 1 1 calc R U . . .
H42B H 0.207790 0.648053 0.159193 0.105 Uiso 1 1 calc R U . . .
H42C H 0.341957 0.623309 0.217012 0.105 Uiso 1 1 calc R U . . .
C43 C 0.0271(18) 0.5808(6) 0.1347(18) 0.097(5) Uani 1 1 d . . . . .
H43A H 0.002148 0.606433 0.089065 0.146 Uiso 1 1 calc R U . . .
H43B H -0.019728 0.583908 0.205416 0.146 Uiso 1 1 calc R U . . .
H43C H -0.007080 0.553364 0.099550 0.146 Uiso 1 1 calc R U . . .
C44 C 0.270(2) 0.5772(5) 0.0409(10) 0.082(4) Uani 1 1 d . . . . .
H44A H 0.375505 0.575505 0.053644 0.124 Uiso 1 1 calc R U . . .
H44B H 0.247110 0.604165 -0.000518 0.124 Uiso 1 1 calc R U . . .
H44C H 0.238029 0.550918 -0.000092 0.124 Uiso 1 1 calc R U . . .
C51 C 0.1935(14) 0.4765(4) 0.1937(9) 0.056(3) Uani 1 1 d . . . . .
C52 C 0.0300(14) 0.4734(5) 0.1844(11) 0.064(3) Uani 1 1 d . . . . .
H52A H 0.002167 0.442755 0.165815 0.096 Uiso 1 1 calc R U . . .
H52B H -0.004776 0.493675 0.127638 0.096 Uiso 1 1 calc R U . . .
H52C H -0.013898 0.481604 0.253788 0.096 Uiso 1 1 calc R U . . .
C53 C 0.2459(17) 0.4441(4) 0.2831(10) 0.067(3) Uani 1 1 d . . . . .
H53A H 0.350388 0.448529 0.296382 0.100 Uiso 1 1 calc R U . . .
H53B H 0.228440 0.413368 0.259766 0.100 Uiso 1 1 calc R U . . .
H53C H 0.192149 0.449953 0.350008 0.100 Uiso 1 1 calc R U . . .
C54 C 0.2665(19) 0.4620(5) 0.0869(11) 0.074(4) Uani 1 1 d . . . . .
H54A H 0.243520 0.483658 0.029818 0.110 Uiso 1 1 calc R U . . .
H54B H 0.230069 0.432574 0.065546 0.110 Uiso 1 1 calc R U . . .
H54C H 0.372421 0.460599 0.097623 0.110 Uiso 1 1 calc R U . . .
B1 B 0.9898(19) 0.6771(5) 0.8027(11) 0.068(4) Uani 1 1 d . . . . .
F1 F 0.8465(13) 0.6663(5) 0.7987(7) 0.123(4) Uani 1 1 d . . . . .
F2 F 1.0435(11) 0.6837(3) 0.6990(6) 0.088(2) Uani 1 1 d . . . . .
F3 F 1.0027(13) 0.7158(3) 0.8597(8) 0.103(3) Uani 1 1 d . . . . .
F4 F 1.0706(15) 0.6444(3) 0.8522(8) 0.117(4) Uani 1 1 d . . . . .
O21 O 0.458(2) 0.7743(7) 0.3936(14) 0.104(5) Uani 0.67(2) 1 d D U P A 1
C211 C 0.399(3) 0.7775(10) 0.503(2) 0.108(5) Uani 0.67(2) 1 d D U P A 1
H21D H 0.366112 0.808266 0.517282 0.129 Uiso 0.67(2) 1 calc R U P A 1
H21E H 0.475121 0.769519 0.556809 0.129 Uiso 0.67(2) 1 calc R U P A 1
C212 C 0.276(3) 0.7463(10) 0.509(2) 0.100(5) Uani 0.67(2) 1 d D U P A 1
H21F H 0.182483 0.762825 0.510022 0.119 Uiso 0.67(2) 1 calc R U P A 1
H21G H 0.283126 0.728260 0.576386 0.119 Uiso 0.67(2) 1 calc R U P A 1
C213 C 0.284(3) 0.7174(10) 0.412(2) 0.099(5) Uani 0.67(2) 1 d D U P A 1
H21H H 0.185361 0.710317 0.384657 0.119 Uiso 0.67(2) 1 calc R U P A 1
H21I H 0.335201 0.689194 0.429902 0.119 Uiso 0.67(2) 1 calc R U P A 1
C214 C 0.367(3) 0.7433(11) 0.3313(18) 0.100(5) Uani 0.67(2) 1 d D U P A 1
H21J H 0.428496 0.723337 0.286969 0.120 Uiso 0.67(2) 1 calc R U P A 1
H21K H 0.299824 0.759755 0.282484 0.120 Uiso 0.67(2) 1 calc R U P A 1
O22 O 0.367(6) 0.7696(13) 0.361(3) 0.104(5) Uani 0.33(2) 1 d D U P A 2
C221 C 0.343(8) 0.7817(13) 0.474(3) 0.102(6) Uani 0.33(2) 1 d D U P A 2
H22A H 0.252540 0.799412 0.480839 0.122 Uiso 0.33(2) 1 calc R U P A 2
H22B H 0.425830 0.799589 0.502051 0.122 Uiso 0.33(2) 1 calc R U P A 2
C222 C 0.331(8) 0.7394(16) 0.534(3) 0.101(6) Uani 0.33(2) 1 d D U P A 2
H22C H 0.239466 0.738770 0.575686 0.121 Uiso 0.33(2) 1 calc R U P A 2
H22D H 0.414130 0.735959 0.584557 0.121 Uiso 0.33(2) 1 calc R U P A 2
C223 C 0.331(7) 0.7030(12) 0.452(4) 0.095(6) Uani 0.33(2) 1 d D U P A 2
H22E H 0.425256 0.686796 0.454457 0.114 Uiso 0.33(2) 1 calc R U P A 2
H22F H 0.251604 0.681616 0.466775 0.114 Uiso 0.33(2) 1 calc R U P A 2
C224 C 0.310(7) 0.7245(16) 0.346(3) 0.096(6) Uani 0.33(2) 1 d D U P A 2
H22G H 0.363554 0.708457 0.289101 0.116 Uiso 0.33(2) 1 calc R U P A 2
H22H H 0.205002 0.725354 0.326386 0.116 Uiso 0.33(2) 1 calc R U P A 2


_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 C2 2.048(11) . ?
Pt1 N12 2.172(9) . ?
Pt1 P1 2.228(3) . ?
Pt1 C1 2.251(12) . ?
Pt1 Cu1 2.625(2) . ?
Cu1 N3 1.982(10) . ?
Cu1 N11 2.038(10) . ?
Cu1 N2 2.335(11) . ?
Cu1 C1 2.362(9) . ?
P1 O1 1.700(8) . ?
P1 C41 1.851(13) . ?
P1 C51 1.867(12) . ?
O1 C18 1.339(15) . ?
N2 C31 1.417(16) . ?
N2 C21 1.45(2) . ?
N2 C11 1.454(18) . ?
N3 C32 1.333(18) . ?
N3 C36 1.345(15) . ?
N11 C19 1.324(17) . ?
N11 C12 1.342(16) . ?
N12 C18 1.321(17) . ?
N12 C19 1.394(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C12 1.50(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.397(18) . ?
C13 C14 1.41(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 C19 1.414(17) . ?
C16 C17 1.372(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(17) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.497(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.35(2) . ?
C33 C34 1.41(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.34(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C43 1.51(2) . ?
C41 C44 1.536(18) . ?
C41 C42 1.552(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.506(18) . ?
C51 C53 1.544(16) . ?
C51 C54 1.545(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B1 F1 1.355(19) . ?
B1 F3 1.362(16) . ?
B1 F4 1.37(2) . ?
B1 F2 1.388(16) . ?
O21 C211 1.45(2) . ?
O21 C214 1.46(2) . ?
C211 C212 1.47(3) . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C212 C213 1.48(3) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C213 C214 1.48(3) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
O22 C224 1.46(3) . ?
O22 C221 1.46(2) . ?
C221 C222 1.47(3) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.48(3) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.47(3) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9900 . ?
C224 H22H 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
C2 Pt1 N12 178.2(5) . . ?
C2 Pt1 P1 99.2(4) . . ?
N12 Pt1 P1 79.1(3) . . ?
C2 Pt1 C1 82.8(5) . . ?
N12 Pt1 C1 98.7(4) . . ?
P1 Pt1 C1 168.1(3) . . ?
C2 Pt1 Cu1 103.1(4) . . ?
N12 Pt1 Cu1 78.5(3) . . ?
P1 Pt1 Cu1 132.61(9) . . ?
C1 Pt1 Cu1 57.3(2) . . ?
N3 Cu1 N11 134.0(4) . . ?
N3 Cu1 N2 81.3(4) . . ?
N11 Cu1 N2 78.4(4) . . ?
N3 Cu1 C1 134.0(4) . . ?
N11 Cu1 C1 91.9(4) . . ?
N2 Cu1 C1 118.1(4) . . ?
N3 Cu1 Pt1 112.1(3) . . ?
N11 Cu1 Pt1 91.0(3) . . ?
N2 Cu1 Pt1 166.5(3) . . ?
C1 Cu1 Pt1 53.4(3) . . ?
O1 P1 C41 100.9(5) . . ?
O1 P1 C51 97.3(5) . . ?
C41 P1 C51 113.6(6) . . ?
O1 P1 Pt1 100.9(3) . . ?
C41 P1 Pt1 118.0(4) . . ?
C51 P1 Pt1 120.0(4) . . ?
C18 O1 P1 118.8(8) . . ?
C31 N2 C21 107.4(14) . . ?
C31 N2 C11 114.3(13) . . ?
C21 N2 C11 111.9(12) . . ?
C31 N2 Cu1 93.3(9) . . ?
C21 N2 Cu1 122.0(9) . . ?
C11 N2 Cu1 106.9(8) . . ?
C32 N3 C36 120.3(11) . . ?
C32 N3 Cu1 113.1(8) . . ?
C36 N3 Cu1 125.5(9) . . ?
C19 N11 C12 118.9(11) . . ?
C19 N11 Cu1 121.7(8) . . ?
C12 N11 Cu1 119.2(9) . . ?
C18 N12 C19 117.6(10) . . ?
C18 N12 Pt1 116.0(8) . . ?
C19 N12 Pt1 126.1(9) . . ?
Pt1 C1 Cu1 69.3(3) . . ?
Pt1 C1 H1A 109.5 . . ?
Cu1 C1 H1A 49.9 . . ?
Pt1 C1 H1B 109.5 . . ?
Cu1 C1 H1B 152.1 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
Cu1 C1 H1C 96.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C11 C12 114.8(11) . . ?
N2 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
N11 C12 C13 121.5(13) . . ?
N11 C12 C11 118.5(12) . . ?
C13 C12 C11 119.9(12) . . ?
C12 C13 C14 120.1(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 117.6(12) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C16 C15 C14 122.5(12) . . ?
C16 C15 C19 120.0(12) . . ?
C14 C15 C19 117.3(14) . . ?
C17 C16 C15 119.6(11) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 117.4(13) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
N12 C18 O1 118.2(10) . . ?
N12 C18 C17 125.2(12) . . ?
O1 C18 C17 116.4(12) . . ?
N11 C19 N12 116.5(10) . . ?
N11 C19 C15 124.1(12) . . ?
N12 C19 C15 119.4(12) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 113.0(11) . . ?
N2 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N2 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N3 C32 C33 121.6(12) . . ?
N3 C32 C31 114.4(12) . . ?
C33 C32 C31 124.0(14) . . ?
C32 C33 C34 119.3(15) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 117.8(14) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 121.5(12) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
N3 C36 C35 119.3(13) . . ?
N3 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C43 C41 C44 111.5(13) . . ?
C43 C41 C42 106.2(12) . . ?
C44 C41 C42 106.5(11) . . ?
C43 C41 P1 116.6(10) . . ?
C44 C41 P1 108.2(9) . . ?
C42 C41 P1 107.4(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 C53 108.6(10) . . ?
C52 C51 C54 110.9(11) . . ?
C53 C51 C54 107.3(11) . . ?
C52 C51 P1 114.1(9) . . ?
C53 C51 P1 105.6(8) . . ?
C54 C51 P1 110.0(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F1 B1 F3 107.7(14) . . ?
F1 B1 F4 111.5(13) . . ?
F3 B1 F4 109.7(12) . . ?
F1 B1 F2 110.5(11) . . ?
F3 B1 F2 108.9(12) . . ?
F4 B1 F2 108.5(14) . . ?
C211 O21 C214 108.5(19) . . ?
O21 C211 C212 107.4(16) . . ?
O21 C211 H21D 110.2 . . ?
C212 C211 H21D 110.2 . . ?
O21 C211 H21E 110.2 . . ?
C212 C211 H21E 110.2 . . ?
H21D C211 H21E 108.5 . . ?
C211 C212 C213 106.4(15) . . ?
C211 C212 H21F 110.4 . . ?
C213 C212 H21F 110.4 . . ?
C211 C212 H21G 110.4 . . ?
C213 C212 H21G 110.4 . . ?
H21F C212 H21G 108.6 . . ?
C212 C213 C214 105.5(15) . . ?
C212 C213 H21H 110.6 . . ?
C214 C213 H21H 110.6 . . ?
C212 C213 H21I 110.6 . . ?
C214 C213 H21I 110.6 . . ?
H21H C213 H21I 108.8 . . ?
O21 C214 C213 105.7(16) . . ?
O21 C214 H21J 110.6 . . ?
C213 C214 H21J 110.6 . . ?
O21 C214 H21K 110.6 . . ?
C213 C214 H21K 110.6 . . ?
H21J C214 H21K 108.7 . . ?
C224 O22 C221 107(3) . . ?
O22 C221 C222 106(2) . . ?
O22 C221 H22A 110.5 . . ?
C222 C221 H22A 110.5 . . ?
O22 C221 H22B 110.5 . . ?
C222 C221 H22B 110.5 . . ?
H22A C221 H22B 108.7 . . ?
C221 C222 C223 107.2(16) . . ?
C221 C222 H22C 110.3 . . ?
C223 C222 H22C 110.3 . . ?
C221 C222 H22D 110.3 . . ?
C223 C222 H22D 110.3 . . ?
H22C C222 H22D 108.5 . . ?
C224 C223 C222 106.1(18) . . ?
C224 C223 H22E 110.5 . . ?
C222 C223 H22E 110.5 . . ?
C224 C223 H22F 110.5 . . ?
C222 C223 H22F 110.5 . . ?
H22E C223 H22F 108.7 . . ?
O22 C224 C223 105(2) . . ?
O22 C224 H22G 110.8 . . ?
C223 C224 H22G 110.8 . . ?
O22 C224 H22H 110.8 . . ?
C223 C224 H22H 110.8 . . ?
H22G C224 H22H 108.9 . . ?

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
C41 P1 O1 C18 -102.3(9) . . . . ?
C51 P1 O1 C18 141.9(8) . . . . ?
Pt1 P1 O1 C18 19.3(8) . . . . ?
C31 N2 C11 C12 85.6(18) . . . . ?
C21 N2 C11 C12 -152.0(15) . . . . ?
Cu1 N2 C11 C12 -16.0(17) . . . . ?
C19 N11 C12 C13 4.5(19) . . . . ?
Cu1 N11 C12 C13 180.0(11) . . . . ?
C19 N11 C12 C11 -179.5(13) . . . . ?
Cu1 N11 C12 C11 -4.1(17) . . . . ?
N2 C11 C12 N11 15(2) . . . . ?
N2 C11 C12 C13 -169.2(14) . . . . ?
N11 C12 C13 C14 -8(2) . . . . ?
C11 C12 C13 C14 176.2(14) . . . . ?
C12 C13 C14 C15 5(2) . . . . ?
C13 C14 C15 C16 -175.5(13) . . . . ?
C13 C14 C15 C19 0.1(18) . . . . ?
C14 C15 C16 C17 173.1(12) . . . . ?
C19 C15 C16 C17 -2.4(18) . . . . ?
C15 C16 C17 C18 4.3(17) . . . . ?
C19 N12 C18 O1 167.3(9) . . . . ?
Pt1 N12 C18 O1 -19.0(13) . . . . ?
C19 N12 C18 C17 -8.7(16) . . . . ?
Pt1 N12 C18 C17 165.0(9) . . . . ?
P1 O1 C18 N12 -1.8(13) . . . . ?
P1 O1 C18 C17 174.6(8) . . . . ?
C16 C17 C18 N12 1.4(18) . . . . ?
C16 C17 C18 O1 -174.7(10) . . . . ?
C12 N11 C19 N12 178.5(11) . . . . ?
Cu1 N11 C19 N12 3.1(14) . . . . ?
C12 N11 C19 C15 1.3(18) . . . . ?
Cu1 N11 C19 C15 -174.0(9) . . . . ?
C18 N12 C19 N11 -167.1(10) . . . . ?
Pt1 N12 C19 N11 20.0(14) . . . . ?
C18 N12 C19 C15 10.2(15) . . . . ?
Pt1 N12 C19 C15 -162.8(8) . . . . ?
C16 C15 C19 N11 172.1(11) . . . . ?
C14 C15 C19 N11 -3.6(18) . . . . ?
C16 C15 C19 N12 -5.0(17) . . . . ?
C14 C15 C19 N12 179.3(11) . . . . ?
C21 N2 C31 C32 74.8(18) . . . . ?
C11 N2 C31 C32 -160.3(15) . . . . ?
Cu1 N2 C31 C32 -50.2(16) . . . . ?
C36 N3 C32 C33 -3(2) . . . . ?
Cu1 N3 C32 C33 166.0(16) . . . . ?
C36 N3 C32 C31 175.9(14) . . . . ?
Cu1 N3 C32 C31 -14.9(17) . . . . ?
N2 C31 C32 N3 52(2) . . . . ?
N2 C31 C32 C33 -129(2) . . . . ?
N3 C32 C33 C34 -1(3) . . . . ?
C31 C32 C33 C34 180.0(19) . . . . ?
C32 C33 C34 C35 4(3) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C32 N3 C36 C35 4(2) . . . . ?
Cu1 N3 C36 C35 -163.3(10) . . . . ?
C34 C35 C36 N3 -1(2) . . . . ?
O1 P1 C41 C43 -51.0(13) . . . . ?
C51 P1 C41 C43 51.9(14) . . . . ?
Pt1 P1 C41 C43 -159.8(11) . . . . ?
O1 P1 C41 C44 -177.5(9) . . . . ?
C51 P1 C41 C44 -74.5(11) . . . . ?
Pt1 P1 C41 C44 73.8(10) . . . . ?
O1 P1 C41 C42 67.9(10) . . . . ?
C51 P1 C41 C42 170.9(9) . . . . ?
Pt1 P1 C41 C42 -40.8(10) . . . . ?
O1 P1 C51 C52 52.4(9) . . . . ?
C41 P1 C51 C52 -52.9(10) . . . . ?
Pt1 P1 C51 C52 159.6(7) . . . . ?
O1 P1 C51 C53 -66.8(9) . . . . ?
C41 P1 C51 C53 -172.1(8) . . . . ?
Pt1 P1 C51 C53 40.4(9) . . . . ?
O1 P1 C51 C54 177.8(9) . . . . ?
C41 P1 C51 C54 72.5(11) . . . . ?
Pt1 P1 C51 C54 -75.1(10) . . . . ?
C214 O21 C211 C212 3(4) . . . . ?
O21 C211 C212 C213 13(4) . . . . ?
C211 C212 C213 C214 -24(4) . . . . ?
C211 O21 C214 C213 -18(3) . . . . ?
C212 C213 C214 O21 25(3) . . . . ?
C224 O22 C221 C222 23(6) . . . . ?
O22 C221 C222 C223 -6(7) . . . . ?
C221 C222 C223 C224 -13(7) . . . . ?
C221 O22 C224 C223 -31(6) . . . . ?
C222 C223 C224 O22 27(6) . . . . ?

_refine_diff_density_max         4.359
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.221

####################################################################### 
# 
# 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_jk341
_database_code_depnum_ccdc_archive 'CCDC 1975191'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT910_jk341               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Few reflections fell into a missing cusp of data. Data 
completeness is 99.1% to theta 30.00\% (99.5% to theta full), 
which is enough for a good refinement of the structure.
;
_vrf_PLAT971_jk341               
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From Pt2             2.44 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Pt1, Pt2, and Pt3 probably because of Fourier truncation ripples.
;
_vrf_PLAT972_jk341               
;
PROBLEM: Check Calcd Resid. Dens.  0.68A   From Pt1            -1.74 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Pt1, Pt2, and Pt3 probably because of Fourier truncation ripples.
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C26 H38 Cu N4 O P Pt, 0.167(C6 H14), 0.333(C4 H10 O)'
_chemical_formula_sum            'C28.33 H43.67 Cu N4 O1.33 P Pt'
_exptl_crystal_recrystallization_method 
'diffusion of hexane into a diethyl ether solution at -30°C'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         751.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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'

_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.
;

_cell_length_a                   9.14540(11)
_cell_length_b                   34.4731(5)
_cell_length_c                   28.8368(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.3193(11)
_cell_angle_gamma                90
_cell_volume                     9091.2(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    136837
_cell_measurement_theta_min      2.8010
_cell_measurement_theta_max      32.3310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             4492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    5.394
_shelx_estimated_absorpt_T_min   0.287
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138269
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             26269
_reflns_number_gt                22296
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+42.5906P] 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         26269
_refine_ls_number_parameters     1114
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.091
_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
Pt1 Pt 0.53095(2) 0.36245(2) 0.83604(2) 0.01325(4) Uani 1 1 d . . . . .
Cu1 Cu 0.44713(6) 0.35914(2) 0.74660(2) 0.01930(11) Uani 1 1 d . . . . .
P1 P 0.71067(12) 0.39781(3) 0.86770(4) 0.0149(2) Uani 1 1 d . . . . .
O1 O 0.8547(3) 0.36817(10) 0.86065(11) 0.0187(6) Uani 1 1 d . . . . .
N111 N 0.5999(4) 0.32168(11) 0.73496(12) 0.0161(7) Uani 1 1 d . . . . .
N121 N 0.7207(4) 0.33862(11) 0.80236(12) 0.0148(7) Uani 1 1 d . . . . .
N211 N 0.3486(4) 0.32963(12) 0.68010(13) 0.0213(8) Uani 1 1 d . . . . .
N311 N 0.3267(4) 0.40192(12) 0.72679(13) 0.0198(8) Uani 1 1 d . . . . .
C11 C 0.3897(5) 0.31671(15) 0.81696(16) 0.0205(9) Uani 1 1 d D . . . .
H11A H 0.313(4) 0.3219(17) 0.7943(12) 0.06(2) Uiso 1 1 d D . . . .
H11B H 0.341(5) 0.3086(14) 0.8453(10) 0.032(16) Uiso 1 1 d D . . . .
H11C H 0.441(5) 0.2935(10) 0.8057(14) 0.030(15) Uiso 1 1 d D . . . .
C21 C 0.3505(5) 0.38604(16) 0.86801(16) 0.0232(10) Uani 1 1 d . . . . .
H21A H 0.263113 0.380980 0.849128 0.035 Uiso 1 1 calc R U . . .
H21B H 0.363974 0.414100 0.871421 0.035 Uiso 1 1 calc R U . . .
H21C H 0.338551 0.374254 0.898686 0.035 Uiso 1 1 calc R U . . .
C111 C 0.4625(5) 0.30307(14) 0.66746(15) 0.0219(9) Uani 1 1 d D . . . .
H111 H 0.453(6) 0.2884(15) 0.6396(13) 0.033(16) Uiso 1 1 d D . . . .
C121 C 0.5849(5) 0.29953(14) 0.69410(15) 0.0192(9) Uani 1 1 d . . . . .
C131 C 0.7063(6) 0.27445(15) 0.68119(16) 0.0256(10) Uani 1 1 d . . . . .
H131 H 0.697735 0.258964 0.654060 0.031 Uiso 1 1 calc R U . . .
C141 C 0.8296(6) 0.27257(15) 0.70643(17) 0.0261(10) Uani 1 1 d . . . . .
H141 H 0.907042 0.256123 0.696808 0.031 Uiso 1 1 calc R U . . .
C151 C 0.8456(5) 0.29554(14) 0.74844(16) 0.0209(9) Uani 1 1 d . . . . .
C161 C 0.9701(5) 0.29822(15) 0.77512(17) 0.0247(10) Uani 1 1 d . . . . .
H161 H 1.053094 0.283024 0.767364 0.030 Uiso 1 1 calc R U . . .
C171 C 0.9767(5) 0.32293(15) 0.81348(16) 0.0220(9) Uani 1 1 d . . . . .
H171 H 1.064108 0.326084 0.831024 0.026 Uiso 1 1 calc R U . . .
C181 C 0.8500(5) 0.34254(13) 0.82467(15) 0.0179(9) Uani 1 1 d . . . . .
C191 C 0.7195(5) 0.31763(13) 0.76121(14) 0.0160(8) Uani 1 1 d . . . . .
C211 C 0.2030(5) 0.31178(17) 0.67723(18) 0.0280(11) Uani 1 1 d . . . . .
H21D H 0.200276 0.288672 0.697001 0.042 Uiso 1 1 calc R U . . .
H21E H 0.182248 0.304354 0.645049 0.042 Uiso 1 1 calc R U . . .
H21F H 0.129234 0.330398 0.687709 0.042 Uiso 1 1 calc R U . . .
C311 C 0.3509(6) 0.36653(14) 0.65415(15) 0.0220(9) Uani 1 1 d . . . . .
H31A H 0.297992 0.363264 0.624357 0.026 Uiso 1 1 calc R U . . .
H31B H 0.453302 0.373662 0.647157 0.026 Uiso 1 1 calc R U . . .
C321 C 0.2796(5) 0.39892(14) 0.68208(15) 0.0197(9) Uani 1 1 d . . . . .
C331 C 0.1770(5) 0.42391(14) 0.66366(15) 0.0214(9) Uani 1 1 d . . . . .
H331 H 0.145834 0.421165 0.632347 0.026 Uiso 1 1 calc R U . . .
C341 C 0.1192(5) 0.45326(15) 0.69138(17) 0.0251(10) Uani 1 1 d . . . . .
H341 H 0.048238 0.470723 0.679301 0.030 Uiso 1 1 calc R U . . .
C351 C 0.1675(5) 0.45646(14) 0.73704(16) 0.0198(9) Uani 1 1 d . . . . .
H351 H 0.130637 0.476240 0.756712 0.024 Uiso 1 1 calc R U . . .
C361 C 0.2702(5) 0.43030(14) 0.75317(15) 0.0195(9) Uani 1 1 d . . . . .
H361 H 0.302446 0.432456 0.784438 0.023 Uiso 1 1 calc R U . . .
C411 C 0.7738(5) 0.44294(14) 0.83856(15) 0.0196(9) Uani 1 1 d . . . . .
C421 C 0.8030(6) 0.43128(15) 0.78783(16) 0.0256(10) Uani 1 1 d . . . . .
H42A H 0.886271 0.413422 0.786731 0.038 Uiso 1 1 calc R U . . .
H42B H 0.825106 0.454519 0.769598 0.038 Uiso 1 1 calc R U . . .
H42C H 0.716154 0.418486 0.774919 0.038 Uiso 1 1 calc R U . . .
C431 C 0.9125(6) 0.46156(17) 0.85887(18) 0.0320(12) Uani 1 1 d . . . . .
H43A H 0.891156 0.472218 0.889601 0.048 Uiso 1 1 calc R U . . .
H43B H 0.945470 0.482438 0.838376 0.048 Uiso 1 1 calc R U . . .
H43C H 0.989477 0.441895 0.861606 0.048 Uiso 1 1 calc R U . . .
C441 C 0.6472(6) 0.47193(16) 0.83850(18) 0.0287(11) Uani 1 1 d . . . . .
H44A H 0.558485 0.459221 0.826831 0.043 Uiso 1 1 calc R U . . .
H44B H 0.671424 0.493951 0.818478 0.043 Uiso 1 1 calc R U . . .
H44C H 0.630582 0.481193 0.870169 0.043 Uiso 1 1 calc R U . . .
C511 C 0.7208(5) 0.40110(15) 0.93227(15) 0.0210(9) Uani 1 1 d . . . . .
C521 C 0.8781(6) 0.40291(17) 0.95133(17) 0.0287(11) Uani 1 1 d . . . . .
H52A H 0.936485 0.382248 0.937244 0.043 Uiso 1 1 calc R U . . .
H52B H 0.876774 0.399491 0.985058 0.043 Uiso 1 1 calc R U . . .
H52C H 0.921128 0.428161 0.943817 0.043 Uiso 1 1 calc R U . . .
C531 C 0.6489(5) 0.36356(16) 0.95056(16) 0.0257(11) Uani 1 1 d . . . . .
H53A H 0.544577 0.363651 0.942659 0.039 Uiso 1 1 calc R U . . .
H53B H 0.660804 0.362233 0.984316 0.039 Uiso 1 1 calc R U . . .
H53C H 0.695889 0.341001 0.936297 0.039 Uiso 1 1 calc R U . . .
C541 C 0.6316(6) 0.43601(17) 0.94907(16) 0.0307(12) Uani 1 1 d . . . . .
H54A H 0.682147 0.460059 0.940716 0.046 Uiso 1 1 calc R U . . .
H54B H 0.620888 0.434691 0.982830 0.046 Uiso 1 1 calc R U . . .
H54C H 0.534652 0.435597 0.934400 0.046 Uiso 1 1 calc R U . . .
Pt2 Pt 1.38639(2) 0.26729(2) 0.53015(2) 0.01548(4) Uani 1 1 d . . . . .
Cu2 Cu 1.49646(6) 0.31946(2) 0.46743(2) 0.01756(11) Uani 1 1 d . . . . .
P2 P 1.17028(12) 0.23663(4) 0.52691(4) 0.0162(2) Uani 1 1 d . . . . .
O2 O 1.0578(3) 0.26929(10) 0.55085(11) 0.0188(6) Uani 1 1 d . . . . .
N112 N 1.3832(4) 0.35977(11) 0.49736(12) 0.0176(7) Uani 1 1 d . . . . .
N122 N 1.2333(4) 0.31544(12) 0.53322(12) 0.0164(7) Uani 1 1 d . . . . .
N212 N 1.6431(4) 0.37224(12) 0.45005(12) 0.0190(8) Uani 1 1 d . . . . .
N312 N 1.5908(4) 0.29810(12) 0.41313(12) 0.0183(8) Uani 1 1 d . . . . .
C12 C 1.5784(5) 0.29917(16) 0.54733(16) 0.0237(10) Uani 1 1 d D . . . .
H12A H 1.648(4) 0.3040(12) 0.5220(11) 0.017(12) Uiso 1 1 d D . . . .
H12B H 1.634(5) 0.2833(13) 0.5698(12) 0.046(19) Uiso 1 1 d D . . . .
H12C H 1.564(5) 0.3243(8) 0.5622(13) 0.021(14) Uiso 1 1 d D . . . .
C22 C 1.5247(5) 0.22053(17) 0.5281(2) 0.0331(12) Uani 1 1 d . . . . .
H22A H 1.621231 0.228943 0.517532 0.050 Uiso 1 1 calc R U . . .
H22B H 1.485444 0.201043 0.506663 0.050 Uiso 1 1 calc R U . . .
H22C H 1.533421 0.209247 0.559209 0.050 Uiso 1 1 calc R U . . .
C112 C 1.5561(5) 0.40415(15) 0.46514(15) 0.0217(9) Uani 1 1 d D . . . .
H112 H 1.587(6) 0.4296(8) 0.460(2) 0.039(17) Uiso 1 1 d D . . . .
C122 C 1.4312(5) 0.39775(14) 0.48942(15) 0.0202(9) Uani 1 1 d . . . . .
C132 C 1.3431(6) 0.42940(14) 0.50694(16) 0.0237(10) Uani 1 1 d . . . . .
H132 H 1.374727 0.455345 0.502245 0.028 Uiso 1 1 calc R U . . .
C142 C 1.2180(5) 0.42292(15) 0.52958(16) 0.0232(10) Uani 1 1 d . . . . .
H142 H 1.161492 0.444214 0.540247 0.028 Uiso 1 1 calc R U . . .
C152 C 1.1687(5) 0.38385(13) 0.53787(14) 0.0165(8) Uani 1 1 d . . . . .
C162 C 1.0374(5) 0.37362(15) 0.55845(15) 0.0207(9) Uani 1 1 d . . . . .
H162 H 0.974320 0.393322 0.569740 0.025 Uiso 1 1 calc R U . . .
C172 C 0.9970(5) 0.33483(14) 0.56278(14) 0.0184(9) Uani 1 1 d . . . . .
H172 H 0.904248 0.327530 0.574588 0.022 Uiso 1 1 calc R U . . .
C182 C 1.0985(5) 0.30746(14) 0.54904(14) 0.0178(9) Uani 1 1 d . . . . .
C192 C 1.2636(5) 0.35322(13) 0.52275(14) 0.0150(8) Uani 1 1 d . . . . .
C212 C 1.7899(5) 0.37163(16) 0.47107(17) 0.0248(10) Uani 1 1 d . . . . .
H21G H 1.781344 0.371983 0.504926 0.037 Uiso 1 1 calc R U . . .
H21H H 1.844822 0.394463 0.460853 0.037 Uiso 1 1 calc R U . . .
H21I H 1.841272 0.348053 0.461441 0.037 Uiso 1 1 calc R U . . .
C312 C 1.6483(5) 0.36628(15) 0.39950(15) 0.0231(10) Uani 1 1 d . . . . .
H31C H 1.730045 0.381502 0.386416 0.028 Uiso 1 1 calc R U . . .
H31D H 1.556248 0.375793 0.385293 0.028 Uiso 1 1 calc R U . . .
C322 C 1.6685(5) 0.32417(15) 0.38765(14) 0.0192(9) Uani 1 1 d . . . . .
C332 C 1.7558(5) 0.31195(18) 0.35106(16) 0.0296(12) Uani 1 1 d . . . . .
H332 H 1.811471 0.330268 0.333990 0.036 Uiso 1 1 calc R U . . .
C342 C 1.7611(6) 0.27325(18) 0.33976(18) 0.0335(13) Uani 1 1 d . . . . .
H342 H 1.819455 0.264734 0.314573 0.040 Uiso 1 1 calc R U . . .
C352 C 1.6814(6) 0.24677(18) 0.36517(18) 0.0316(12) Uani 1 1 d . . . . .
H352 H 1.683109 0.219946 0.357656 0.038 Uiso 1 1 calc R U . . .
C362 C 1.5990(5) 0.26030(15) 0.40178(17) 0.0242(10) Uani 1 1 d . . . . .
H362 H 1.545747 0.242100 0.419758 0.029 Uiso 1 1 calc R U . . .
C412 C 1.0864(5) 0.22949(16) 0.46841(15) 0.0234(10) Uani 1 1 d . . . . .
C422 C 1.0845(7) 0.26907(19) 0.44500(19) 0.0404(15) Uani 1 1 d . . . . .
H42D H 1.017770 0.286352 0.461620 0.061 Uiso 1 1 calc R U . . .
H42E H 1.051271 0.266235 0.412806 0.061 Uiso 1 1 calc R U . . .
H42F H 1.183254 0.280104 0.445488 0.061 Uiso 1 1 calc R U . . .
C432 C 0.9321(6) 0.2125(2) 0.4675(2) 0.0396(14) Uani 1 1 d . . . . .
H43D H 0.934265 0.186069 0.479984 0.059 Uiso 1 1 calc R U . . .
H43E H 0.895585 0.211947 0.435505 0.059 Uiso 1 1 calc R U . . .
H43F H 0.867456 0.228617 0.486476 0.059 Uiso 1 1 calc R U . . .
C442 C 1.1894(7) 0.2025(2) 0.4410(2) 0.0476(17) Uani 1 1 d . . . . .
H44D H 1.289417 0.212648 0.442649 0.071 Uiso 1 1 calc R U . . .
H44E H 1.157422 0.201364 0.408569 0.071 Uiso 1 1 calc R U . . .
H44F H 1.186728 0.176433 0.454503 0.071 Uiso 1 1 calc R U . . .
C512 C 1.1286(5) 0.19614(15) 0.56810(17) 0.0243(10) Uani 1 1 d . . . . .
C522 C 0.9639(6) 0.1919(2) 0.5787(2) 0.0406(15) Uani 1 1 d . . . . .
H52D H 0.922295 0.217524 0.585204 0.061 Uiso 1 1 calc R U . . .
H52E H 0.951145 0.175048 0.605691 0.061 Uiso 1 1 calc R U . . .
H52F H 0.913891 0.180512 0.551796 0.061 Uiso 1 1 calc R U . . .
C532 C 1.2058(6) 0.20717(17) 0.61332(18) 0.0326(12) Uani 1 1 d . . . . .
H53D H 1.311139 0.209358 0.607916 0.049 Uiso 1 1 calc R U . . .
H53E H 1.187689 0.187141 0.636709 0.049 Uiso 1 1 calc R U . . .
H53F H 1.167942 0.232100 0.624346 0.049 Uiso 1 1 calc R U . . .
C542 C 1.1910(7) 0.15809(18) 0.5503(2) 0.0428(14) Uani 1 1 d . . . . .
H54D H 1.139511 0.150505 0.521861 0.064 Uiso 1 1 calc R U . . .
H54E H 1.178313 0.137900 0.573904 0.064 Uiso 1 1 calc R U . . .
H54F H 1.295318 0.161346 0.543823 0.064 Uiso 1 1 calc R U . . .
Pt3 Pt 0.10309(2) 0.57129(2) 0.77814(2) 0.01367(4) Uani 1 1 d . . . . .
Cu3 Cu -0.00161(6) 0.59965(2) 0.69644(2) 0.01749(11) Uani 1 1 d . . . . .
P3 P 0.31519(12) 0.58580(4) 0.81349(4) 0.0172(2) Uani 1 1 d . . . . .
O3 O 0.4312(3) 0.55477(10) 0.78844(10) 0.0189(6) Uani 1 1 d . . . . .
N113 N 0.1164(4) 0.56152(12) 0.66435(12) 0.0176(7) Uani 1 1 d . . . . .
N123 N 0.2628(4) 0.55095(11) 0.72835(11) 0.0143(7) Uani 1 1 d . . . . .
N213 N -0.1440(4) 0.59269(13) 0.63093(13) 0.0218(8) Uani 1 1 d . . . . .
N313 N -0.1024(4) 0.64908(12) 0.69998(14) 0.0218(8) Uani 1 1 d . . . . .
C13 C -0.0841(5) 0.54401(15) 0.74887(15) 0.0197(9) Uani 1 1 d D . . . .
H13A H -0.164(4) 0.5603(13) 0.7373(14) 0.037(17) Uiso 1 1 d D . . . .
H13B H -0.125(4) 0.5290(11) 0.7744(10) 0.015(12) Uiso 1 1 d D . . . .
H13C H -0.061(5) 0.5257(10) 0.7241(10) 0.026(14) Uiso 1 1 d D . . . .
C23 C -0.0440(5) 0.59088(17) 0.82664(16) 0.0275(11) Uani 1 1 d . . . . .
H23A H -0.140609 0.593705 0.812128 0.041 Uiso 1 1 calc R U . . .
H23B H -0.011617 0.616050 0.838677 0.041 Uiso 1 1 calc R U . . .
H23C H -0.049890 0.572195 0.852174 0.041 Uiso 1 1 calc R U . . .
C113 C -0.0551(5) 0.56900(16) 0.60207(15) 0.0236(10) Uani 1 1 d D . . . .
H113 H -0.081(6) 0.5647(19) 0.5706(9) 0.039(17) Uiso 1 1 d D . . . .
C123 C 0.0716(5) 0.55286(14) 0.61888(14) 0.0197(9) Uani 1 1 d . . . . .
C133 C 0.1629(5) 0.52754(16) 0.59125(15) 0.0239(10) Uani 1 1 d . . . . .
H133 H 0.133896 0.521299 0.560451 0.029 Uiso 1 1 calc R U . . .
C143 C 0.2880(5) 0.51274(14) 0.60848(15) 0.0224(10) Uani 1 1 d . . . . .
H143 H 0.347190 0.496609 0.589592 0.027 Uiso 1 1 calc R U . . .
C153 C 0.3330(5) 0.52123(14) 0.65569(14) 0.0189(9) Uani 1 1 d . . . . .
C163 C 0.4607(5) 0.50854(15) 0.67627(15) 0.0218(9) Uani 1 1 d . . . . .
H163 H 0.524398 0.491876 0.659639 0.026 Uiso 1 1 calc R U . . .
C173 C 0.4974(5) 0.51997(14) 0.72148(15) 0.0191(9) Uani 1 1 d . . . . .
H173 H 0.588546 0.513167 0.735193 0.023 Uiso 1 1 calc R U . . .
C183 C 0.3954(5) 0.54151(13) 0.74510(14) 0.0162(8) Uani 1 1 d . . . . .
C193 C 0.2352(5) 0.54447(13) 0.68212(14) 0.0157(8) Uani 1 1 d . . . . .
C213 C -0.2920(5) 0.57661(18) 0.63718(17) 0.0293(12) Uani 1 1 d . . . . .
H21J H -0.284725 0.549824 0.648339 0.044 Uiso 1 1 calc R U . . .
H21K H -0.344570 0.577037 0.607474 0.044 Uiso 1 1 calc R U . . .
H21L H -0.345158 0.592285 0.659890 0.044 Uiso 1 1 calc R U . . .
C313 C -0.1484(5) 0.63371(16) 0.61846(17) 0.0277(11) Uani 1 1 d . . . . .
H31E H -0.226557 0.638042 0.595145 0.033 Uiso 1 1 calc R U . . .
H31F H -0.054079 0.641227 0.604375 0.033 Uiso 1 1 calc R U . . .
C323 C -0.1769(5) 0.65900(15) 0.66084(17) 0.0235(10) Uani 1 1 d . . . . .
C333 C -0.2697(6) 0.69084(17) 0.6600(2) 0.0353(13) Uani 1 1 d . . . . .
H333 H -0.321854 0.697168 0.632485 0.042 Uiso 1 1 calc R U . . .
C343 C -0.2861(6) 0.71303(18) 0.6987(2) 0.0408(14) Uani 1 1 d . . . . .
H343 H -0.348702 0.735019 0.698279 0.049 Uiso 1 1 calc R U . . .
C353 C -0.2100(6) 0.70307(17) 0.7390(2) 0.0348(12) Uani 1 1 d . . . . .
H353 H -0.220009 0.718046 0.766462 0.042 Uiso 1 1 calc R U . . .
C363 C -0.1193(5) 0.67086(15) 0.73814(19) 0.0262(10) Uani 1 1 d . . . . .
H363 H -0.067271 0.663957 0.765528 0.031 Uiso 1 1 calc R U . . .
C413 C 0.4017(5) 0.63388(16) 0.80097(18) 0.0275(11) Uani 1 1 d . . . . .
C423 C 0.4209(9) 0.6359(2) 0.7482(2) 0.059(2) Uani 1 1 d . . . . .
H42G H 0.498335 0.617979 0.738742 0.088 Uiso 1 1 calc R U . . .
H42H H 0.447686 0.662412 0.739261 0.088 Uiso 1 1 calc R U . . .
H42I H 0.328995 0.628699 0.732834 0.088 Uiso 1 1 calc R U . . .
C433 C 0.5476(7) 0.6428(2) 0.8234(2) 0.054(2) Uani 1 1 d . . . . .
H43G H 0.535172 0.645129 0.857059 0.081 Uiso 1 1 calc R U . . .
H43H H 0.585708 0.667248 0.811064 0.081 Uiso 1 1 calc R U . . .
H43I H 0.616624 0.621801 0.816769 0.081 Uiso 1 1 calc R U . . .
C443 C 0.2896(9) 0.6655(2) 0.8131(4) 0.080(3) Uani 1 1 d . . . . .
H44G H 0.194767 0.658982 0.799217 0.119 Uiso 1 1 calc R U . . .
H44H H 0.323049 0.690529 0.801010 0.119 Uiso 1 1 calc R U . . .
H44I H 0.279728 0.667173 0.846885 0.119 Uiso 1 1 calc R U . . .
C513 C 0.3449(6) 0.56914(18) 0.87452(16) 0.0306(12) Uani 1 1 d . . . . .
C523 C 0.5074(6) 0.56671(18) 0.88861(19) 0.0372(14) Uani 1 1 d . . . . .
H52G H 0.563161 0.554733 0.863469 0.056 Uiso 1 1 calc R U . . .
H52H H 0.517304 0.550979 0.916757 0.056 Uiso 1 1 calc R U . . .
H52I H 0.544989 0.592868 0.894555 0.056 Uiso 1 1 calc R U . . .
C533 C 0.2781(6) 0.5283(2) 0.87617(19) 0.0390(14) Uani 1 1 d . . . . .
H53G H 0.174997 0.529497 0.866795 0.058 Uiso 1 1 calc R U . . .
H53H H 0.285403 0.518029 0.907806 0.058 Uiso 1 1 calc R U . . .
H53I H 0.331163 0.511167 0.854953 0.058 Uiso 1 1 calc R U . . .
C543 C 0.2645(8) 0.5965(3) 0.90749(19) 0.057(2) Uani 1 1 d . . . . .
H54G H 0.311395 0.622101 0.906939 0.086 Uiso 1 1 calc R U . . .
H54H H 0.268538 0.586037 0.939056 0.086 Uiso 1 1 calc R U . . .
H54I H 0.162294 0.599020 0.897592 0.086 Uiso 1 1 calc R U . . .
O41 O 0.8039(6) 0.43305(19) 0.6063(2) 0.0301(14) Uani 0.666(9) 1 d D U P A 1
C114 C 0.7419(15) 0.4235(4) 0.6494(4) 0.041(2) Uani 0.666(9) 1 d D U P A 1
H11D H 0.634090 0.425390 0.647233 0.049 Uiso 0.666(9) 1 calc R U P A 1
H11E H 0.775852 0.442247 0.673202 0.049 Uiso 0.666(9) 1 calc R U P A 1
C214 C 0.784(2) 0.3839(5) 0.6634(9) 0.042(3) Uani 0.666(9) 1 d D U P A 1
H21M H 0.753412 0.365531 0.639335 0.062 Uiso 0.666(9) 1 calc R U P A 1
H21N H 0.735438 0.377348 0.692668 0.062 Uiso 0.666(9) 1 calc R U P A 1
H21O H 0.889965 0.382584 0.667662 0.062 Uiso 0.666(9) 1 calc R U P A 1
C314 C 0.7498(10) 0.4683(3) 0.5870(3) 0.039(2) Uani 0.666(9) 1 d D U P A 1
H31G H 0.773285 0.490230 0.607809 0.046 Uiso 0.666(9) 1 calc R U P A 1
H31H H 0.642250 0.466805 0.583331 0.046 Uiso 0.666(9) 1 calc R U P A 1
C414 C 0.8204(9) 0.4745(2) 0.5402(3) 0.0286(18) Uani 0.666(9) 1 d D U P A 1
H41A H 0.926983 0.473950 0.543714 0.043 Uiso 0.666(9) 1 calc R U P A 1
H41B H 0.790077 0.499643 0.527618 0.043 Uiso 0.666(9) 1 calc R U P A 1
H41C H 0.789700 0.453797 0.518898 0.043 Uiso 0.666(9) 1 calc R U P A 1
O42 O 0.7762(16) 0.4461(5) 0.6274(5) 0.043(3) Uani 0.334(9) 1 d D U P A 2
C124 C 0.743(3) 0.4221(8) 0.6661(8) 0.046(4) Uani 0.334(9) 1 d D U P A 2
H12D H 0.635988 0.418468 0.667889 0.056 Uiso 0.334(9) 1 calc R U P A 2
H12E H 0.775846 0.435170 0.694885 0.056 Uiso 0.334(9) 1 calc R U P A 2
C224 C 0.814(5) 0.3840(10) 0.6629(19) 0.042(6) Uani 0.334(9) 1 d D U P A 2
H22D H 0.758444 0.367364 0.641625 0.063 Uiso 0.334(9) 1 calc R U P A 2
H22E H 0.817289 0.371939 0.693706 0.063 Uiso 0.334(9) 1 calc R U P A 2
H22F H 0.913918 0.387153 0.651333 0.063 Uiso 0.334(9) 1 calc R U P A 2
C324 C 0.6760(19) 0.4397(5) 0.5889(5) 0.039(3) Uani 0.334(9) 1 d D U P A 2
H32A H 0.573294 0.441258 0.599384 0.047 Uiso 0.334(9) 1 calc R U P A 2
H32B H 0.692768 0.414013 0.574636 0.047 Uiso 0.334(9) 1 calc R U P A 2
C424 C 0.710(2) 0.4719(5) 0.5550(6) 0.044(4) Uani 0.334(9) 1 d D U P A 2
H42J H 0.810560 0.469289 0.544258 0.065 Uiso 0.334(9) 1 calc R U P A 2
H42K H 0.697196 0.497024 0.570286 0.065 Uiso 0.334(9) 1 calc R U P A 2
H42L H 0.642600 0.470109 0.528420 0.065 Uiso 0.334(9) 1 calc R U P A 2
C15 C 0.0704(6) 0.49340(19) 0.99124(19) 0.0369(13) Uani 1 1 d . . . . .
H15A H 0.137931 0.515829 0.990062 0.044 Uiso 1 1 calc R U . . .
H15B H 0.056788 0.483862 0.959127 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1410(7) 0.4615(2) 1.0200(2) 0.0454(16) Uani 1 1 d . . . . .
H25A H 0.166725 0.471853 1.050979 0.055 Uiso 1 1 calc R U . . .
H25B H 0.070192 0.440120 1.024212 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2760(9) 0.4460(3) 0.9973(3) 0.072(3) Uani 1 1 d . . . . .
H35A H 0.250880 0.435693 0.966622 0.109 Uiso 1 1 calc R U . . .
H35B H 0.317905 0.425333 1.016486 0.109 Uiso 1 1 calc R U . . .
H35C H 0.347658 0.466995 0.993951 0.109 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
Pt1 C21 2.062(5) . ?
Pt1 C11 2.109(5) . ?
Pt1 N121 2.156(3) . ?
Pt1 P1 2.2371(11) . ?
Pt1 Cu1 2.6890(5) . ?
Cu1 N311 1.925(4) . ?
Cu1 N111 1.933(4) . ?
Cu1 N211 2.346(4) . ?
P1 O1 1.681(3) . ?
P1 C411 1.861(5) . ?
P1 C511 1.867(4) . ?
O1 C181 1.363(5) . ?
N111 C191 1.334(5) . ?
N111 C121 1.410(5) . ?
N121 C181 1.350(5) . ?
N121 C191 1.390(5) . ?
N211 C111 1.436(6) . ?
N211 C211 1.469(6) . ?
N211 C311 1.476(6) . ?
N311 C361 1.344(6) . ?
N311 C321 1.361(6) . ?
C11 H11A 0.974(19) . ?
C11 H11B 0.976(18) . ?
C11 H11C 0.985(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C111 C121 1.359(6) . ?
C111 H111 0.954(19) . ?
C121 C131 1.457(7) . ?
C131 C141 1.341(7) . ?
C131 H131 0.9500 . ?
C141 C151 1.454(7) . ?
C141 H141 0.9500 . ?
C151 C161 1.374(7) . ?
C151 C191 1.432(6) . ?
C161 C171 1.397(7) . ?
C161 H161 0.9500 . ?
C171 C181 1.381(6) . ?
C171 H171 0.9500 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C311 C321 1.525(7) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C321 C331 1.378(7) . ?
C331 C341 1.395(7) . ?
C331 H331 0.9500 . ?
C341 C351 1.391(6) . ?
C341 H341 0.9500 . ?
C351 C361 1.381(6) . ?
C351 H351 0.9500 . ?
C361 H361 0.9500 . ?
C411 C441 1.529(7) . ?
C411 C431 1.535(6) . ?
C411 C421 1.542(6) . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C441 H44A 0.9800 . ?
C441 H44B 0.9800 . ?
C441 H44C 0.9800 . ?
C511 C541 1.534(7) . ?
C511 C521 1.538(6) . ?
C511 C531 1.545(7) . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C531 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
Pt2 C22 2.050(5) . ?
Pt2 C12 2.127(5) . ?
Pt2 N122 2.174(4) . ?
Pt2 P2 2.2428(11) . ?
Pt2 Cu2 2.7459(6) . ?
Cu2 N312 1.937(4) . ?
Cu2 N112 1.939(4) . ?
Cu2 N212 2.317(4) . ?
Cu2 C12 2.518(5) . ?
P2 O2 1.676(3) . ?
P2 C412 1.866(5) . ?
P2 C512 1.873(5) . ?
O2 C182 1.368(6) . ?
N112 C192 1.339(6) . ?
N112 C122 1.400(6) . ?
N122 C182 1.346(5) . ?
N122 C192 1.366(6) . ?
N212 C112 1.427(6) . ?
N212 C212 1.469(6) . ?
N212 C312 1.473(6) . ?
N312 C362 1.346(6) . ?
N312 C322 1.363(6) . ?
C12 H12A 0.985(18) . ?
C12 H12B 0.986(18) . ?
C12 H12C 0.975(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C112 C122 1.361(7) . ?
C112 H112 0.94(2) . ?
C122 C132 1.450(7) . ?
C132 C142 1.339(7) . ?
C132 H132 0.9500 . ?
C142 C152 1.441(7) . ?
C142 H142 0.9500 . ?
C152 C162 1.388(6) . ?
C152 C192 1.436(6) . ?
C162 C172 1.393(7) . ?
C162 H162 0.9500 . ?
C172 C182 1.383(6) . ?
C172 H172 0.9500 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C312 C322 1.503(7) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C322 C332 1.392(6) . ?
C332 C342 1.374(8) . ?
C332 H332 0.9500 . ?
C342 C352 1.381(9) . ?
C342 H342 0.9500 . ?
C352 C362 1.382(7) . ?
C352 H352 0.9500 . ?
C362 H362 0.9500 . ?
C412 C422 1.523(8) . ?
C412 C432 1.528(7) . ?
C412 C442 1.544(8) . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C432 H43F 0.9800 . ?
C442 H44D 0.9800 . ?
C442 H44E 0.9800 . ?
C442 H44F 0.9800 . ?
C512 C542 1.520(8) . ?
C512 C532 1.527(7) . ?
C512 C522 1.545(7) . ?
C522 H52D 0.9800 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C532 H53D 0.9800 . ?
C532 H53E 0.9800 . ?
C532 H53F 0.9800 . ?
C542 H54D 0.9800 . ?
C542 H54E 0.9800 . ?
C542 H54F 0.9800 . ?
Pt3 C23 2.060(5) . ?
Pt3 C13 2.124(5) . ?
Pt3 N123 2.171(3) . ?
Pt3 P3 2.2427(11) . ?
Pt3 Cu3 2.7201(5) . ?
Cu3 N113 1.939(4) . ?
Cu3 N313 1.941(4) . ?
Cu3 N213 2.301(4) . ?
P3 O3 1.674(3) . ?
P3 C513 1.870(5) . ?
P3 C413 1.872(6) . ?
O3 C183 1.369(5) . ?
N113 C193 1.335(6) . ?
N113 C123 1.404(5) . ?
N123 C183 1.343(5) . ?
N123 C193 1.374(5) . ?
N213 C113 1.424(7) . ?
N213 C313 1.460(7) . ?
N213 C213 1.475(6) . ?
N313 C363 1.342(7) . ?
N313 C323 1.358(6) . ?
C13 H13A 0.976(18) . ?
C13 H13B 0.973(18) . ?
C13 H13C 0.975(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C113 C123 1.371(7) . ?
C113 H113 0.948(19) . ?
C123 C133 1.450(7) . ?
C133 C143 1.345(7) . ?
C133 H133 0.9500 . ?
C143 C153 1.450(6) . ?
C143 H143 0.9500 . ?
C153 C163 1.378(7) . ?
C153 C193 1.425(6) . ?
C163 C173 1.401(6) . ?
C163 H163 0.9500 . ?
C173 C183 1.376(6) . ?
C173 H173 0.9500 . ?
C213 H21J 0.9800 . ?
C213 H21K 0.9800 . ?
C213 H21L 0.9800 . ?
C313 C323 1.525(8) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C323 C333 1.388(7) . ?
C333 C343 1.361(9) . ?
C333 H333 0.9500 . ?
C343 C353 1.394(8) . ?
C343 H343 0.9500 . ?
C353 C363 1.386(7) . ?
C353 H353 0.9500 . ?
C363 H363 0.9500 . ?
C413 C433 1.512(7) . ?
C413 C423 1.535(8) . ?
C413 C443 1.538(9) . ?
C423 H42G 0.9800 . ?
C423 H42H 0.9800 . ?
C423 H42I 0.9800 . ?
C433 H43G 0.9800 . ?
C433 H43H 0.9800 . ?
C433 H43I 0.9800 . ?
C443 H44G 0.9800 . ?
C443 H44H 0.9800 . ?
C443 H44I 0.9800 . ?
C513 C543 1.531(8) . ?
C513 C533 1.537(9) . ?
C513 C523 1.541(7) . ?
C523 H52G 0.9800 . ?
C523 H52H 0.9800 . ?
C523 H52I 0.9800 . ?
C533 H53G 0.9800 . ?
C533 H53H 0.9800 . ?
C533 H53I 0.9800 . ?
C543 H54G 0.9800 . ?
C543 H54H 0.9800 . ?
C543 H54I 0.9800 . ?
O41 C114 1.410(11) . ?
O41 C314 1.423(10) . ?
C114 C214 1.473(14) . ?
C114 H11D 0.9900 . ?
C114 H11E 0.9900 . ?
C214 H21M 0.9800 . ?
C214 H21N 0.9800 . ?
C214 H21O 0.9800 . ?
C314 C414 1.514(11) . ?
C314 H31G 0.9900 . ?
C314 H31H 0.9900 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
O42 C124 1.423(17) . ?
O42 C324 1.451(16) . ?
C124 C224 1.47(2) . ?
C124 H12D 0.9900 . ?
C124 H12E 0.9900 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C324 C424 1.510(18) . ?
C324 H32A 0.9900 . ?
C324 H32B 0.9900 . ?
C424 H42J 0.9800 . ?
C424 H42K 0.9800 . ?
C424 H42L 0.9800 . ?
C15 C15 1.459(12) 3_567 ?
C15 C25 1.518(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C25 C35 1.498(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C21 Pt1 C11 85.46(19) . . ?
C21 Pt1 N121 179.17(19) . . ?
C11 Pt1 N121 95.22(16) . . ?
C21 Pt1 P1 100.99(14) . . ?
C11 Pt1 P1 164.00(14) . . ?
N121 Pt1 P1 78.47(10) . . ?
C21 Pt1 Cu1 102.77(13) . . ?
C11 Pt1 Cu1 63.08(13) . . ?
N121 Pt1 Cu1 77.15(9) . . ?
P1 Pt1 Cu1 128.28(3) . . ?
N311 Cu1 N111 150.80(16) . . ?
N311 Cu1 N211 82.71(15) . . ?
N111 Cu1 N211 80.98(14) . . ?
N311 Cu1 Pt1 114.30(11) . . ?
N111 Cu1 Pt1 89.56(11) . . ?
N211 Cu1 Pt1 155.29(11) . . ?
O1 P1 C411 102.0(2) . . ?
O1 P1 C511 97.08(19) . . ?
C411 P1 C511 112.7(2) . . ?
O1 P1 Pt1 101.18(12) . . ?
C411 P1 Pt1 120.00(14) . . ?
C511 P1 Pt1 118.18(16) . . ?
C181 O1 P1 117.7(3) . . ?
C191 N111 C121 119.5(4) . . ?
C191 N111 Cu1 124.2(3) . . ?
C121 N111 Cu1 116.1(3) . . ?
C181 N121 C191 117.5(4) . . ?
C181 N121 Pt1 116.9(3) . . ?
C191 N121 Pt1 125.5(3) . . ?
C111 N211 C211 112.2(4) . . ?
C111 N211 C311 114.1(4) . . ?
C211 N211 C311 110.4(4) . . ?
C111 N211 Cu1 102.0(3) . . ?
C211 N211 Cu1 124.9(3) . . ?
C311 N211 Cu1 92.0(3) . . ?
C361 N311 C321 118.1(4) . . ?
C361 N311 Cu1 127.6(3) . . ?
C321 N311 Cu1 113.6(3) . . ?
Pt1 C11 H11A 119(4) . . ?
Pt1 C11 H11B 106(3) . . ?
H11A C11 H11B 106(2) . . ?
Pt1 C11 H11C 114(3) . . ?
H11A C11 H11C 106(2) . . ?
H11B C11 H11C 105(2) . . ?
Pt1 C21 H21A 109.5 . . ?
Pt1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Pt1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C121 C111 N211 120.7(4) . . ?
C121 C111 H111 120(4) . . ?
N211 C111 H111 119(4) . . ?
C111 C121 N111 120.0(4) . . ?
C111 C121 C131 122.3(4) . . ?
N111 C121 C131 117.7(4) . . ?
C141 C131 C121 122.0(4) . . ?
C141 C131 H131 119.0 . . ?
C121 C131 H131 119.0 . . ?
C131 C141 C151 120.4(4) . . ?
C131 C141 H141 119.8 . . ?
C151 C141 H141 119.8 . . ?
C161 C151 C191 119.1(4) . . ?
C161 C151 C141 125.6(4) . . ?
C191 C151 C141 115.2(4) . . ?
C151 C161 C171 121.1(4) . . ?
C151 C161 H161 119.5 . . ?
C171 C161 H161 119.5 . . ?
C181 C171 C161 116.8(4) . . ?
C181 C171 H171 121.6 . . ?
C161 C171 H171 121.6 . . ?
N121 C181 O1 116.8(4) . . ?
N121 C181 C171 125.0(4) . . ?
O1 C181 C171 118.2(4) . . ?
N111 C191 N121 115.6(4) . . ?
N111 C191 C151 124.7(4) . . ?
N121 C191 C151 119.6(4) . . ?
N211 C211 H21D 109.5 . . ?
N211 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
N211 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
N211 C311 C321 110.8(4) . . ?
N211 C311 H31A 109.5 . . ?
C321 C311 H31A 109.5 . . ?
N211 C311 H31B 109.5 . . ?
C321 C311 H31B 109.5 . . ?
H31A C311 H31B 108.1 . . ?
N311 C321 C331 121.9(4) . . ?
N311 C321 C311 115.0(4) . . ?
C331 C321 C311 123.1(4) . . ?
C321 C331 C341 119.4(4) . . ?
C321 C331 H331 120.3 . . ?
C341 C331 H331 120.3 . . ?
C351 C341 C331 118.7(4) . . ?
C351 C341 H341 120.6 . . ?
C331 C341 H341 120.6 . . ?
C361 C351 C341 118.6(4) . . ?
C361 C351 H351 120.7 . . ?
C341 C351 H351 120.7 . . ?
N311 C361 C351 123.2(4) . . ?
N311 C361 H361 118.4 . . ?
C351 C361 H361 118.4 . . ?
C441 C411 C431 110.6(4) . . ?
C441 C411 C421 107.7(4) . . ?
C431 C411 C421 108.9(4) . . ?
C441 C411 P1 108.1(3) . . ?
C431 C411 P1 115.8(3) . . ?
C421 C411 P1 105.4(3) . . ?
C411 C421 H42A 109.5 . . ?
C411 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C411 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C411 C431 H43A 109.5 . . ?
C411 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C411 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C411 C441 H44A 109.5 . . ?
C411 C441 H44B 109.5 . . ?
H44A C441 H44B 109.5 . . ?
C411 C441 H44C 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C541 C511 C521 110.7(4) . . ?
C541 C511 C531 108.7(4) . . ?
C521 C511 C531 108.1(4) . . ?
C541 C511 P1 109.8(3) . . ?
C521 C511 P1 113.6(3) . . ?
C531 C511 P1 105.7(3) . . ?
C511 C521 H52A 109.5 . . ?
C511 C521 H52B 109.5 . . ?
H52A C521 H52B 109.5 . . ?
C511 C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C511 C531 H53A 109.5 . . ?
C511 C531 H53B 109.5 . . ?
H53A C531 H53B 109.5 . . ?
C511 C531 H53C 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
C511 C541 H54A 109.5 . . ?
C511 C541 H54B 109.5 . . ?
H54A C541 H54B 109.5 . . ?
C511 C541 H54C 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C22 Pt2 C12 84.5(2) . . ?
C22 Pt2 N122 177.85(19) . . ?
C12 Pt2 N122 97.29(18) . . ?
C22 Pt2 P2 99.90(17) . . ?
C12 Pt2 P2 168.26(14) . . ?
N122 Pt2 P2 78.11(10) . . ?
C22 Pt2 Cu2 105.53(16) . . ?
C12 Pt2 Cu2 60.65(13) . . ?
N122 Pt2 Cu2 76.42(10) . . ?
P2 Pt2 Cu2 127.41(3) . . ?
N312 Cu2 N112 150.88(16) . . ?
N312 Cu2 N212 82.10(15) . . ?
N112 Cu2 N212 81.07(15) . . ?
N312 Cu2 C12 120.16(17) . . ?
N112 Cu2 C12 87.06(17) . . ?
N212 Cu2 C12 104.27(14) . . ?
N312 Cu2 Pt2 116.74(12) . . ?
N112 Cu2 Pt2 88.71(11) . . ?
N212 Cu2 Pt2 150.65(9) . . ?
C12 Cu2 Pt2 47.43(11) . . ?
O2 P2 C412 102.2(2) . . ?
O2 P2 C512 96.4(2) . . ?
C412 P2 C512 113.0(2) . . ?
O2 P2 Pt2 102.05(12) . . ?
C412 P2 Pt2 117.24(15) . . ?
C512 P2 Pt2 120.46(16) . . ?
C182 O2 P2 117.6(3) . . ?
C192 N112 C122 120.3(4) . . ?
C192 N112 Cu2 124.2(3) . . ?
C122 N112 Cu2 115.4(3) . . ?
C182 N122 C192 117.2(4) . . ?
C182 N122 Pt2 116.7(3) . . ?
C192 N122 Pt2 126.0(3) . . ?
C112 N212 C212 113.2(4) . . ?
C112 N212 C312 115.5(4) . . ?
C212 N212 C312 111.8(4) . . ?
C112 N212 Cu2 102.4(3) . . ?
C212 N212 Cu2 115.3(3) . . ?
C312 N212 Cu2 97.2(3) . . ?
C362 N312 C322 118.5(4) . . ?
C362 N312 Cu2 126.2(3) . . ?
C322 N312 Cu2 114.9(3) . . ?
Pt2 C12 Cu2 71.91(13) . . ?
Pt2 C12 H12A 117(3) . . ?
Cu2 C12 H12A 58(2) . . ?
Pt2 C12 H12B 107(3) . . ?
Cu2 C12 H12B 155(3) . . ?
H12A C12 H12B 105(2) . . ?
Pt2 C12 H12C 116(3) . . ?
Cu2 C12 H12C 97(2) . . ?
H12A C12 H12C 106(2) . . ?
H12B C12 H12C 106(2) . . ?
Pt2 C22 H22A 109.5 . . ?
Pt2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Pt2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C122 C112 N212 120.2(4) . . ?
C122 C112 H112 120(4) . . ?
N212 C112 H112 120(4) . . ?
C112 C122 N112 120.0(4) . . ?
C112 C122 C132 121.8(5) . . ?
N112 C122 C132 118.1(4) . . ?
C142 C132 C122 121.5(5) . . ?
C142 C132 H132 119.2 . . ?
C122 C132 H132 119.2 . . ?
C132 C142 C152 120.4(5) . . ?
C132 C142 H142 119.8 . . ?
C152 C142 H142 119.8 . . ?
C162 C152 C192 118.0(4) . . ?
C162 C152 C142 125.5(4) . . ?
C192 C152 C142 116.5(4) . . ?
C152 C162 C172 120.8(4) . . ?
C152 C162 H162 119.6 . . ?
C172 C162 H162 119.6 . . ?
C182 C172 C162 116.8(4) . . ?
C182 C172 H172 121.6 . . ?
C162 C172 H172 121.6 . . ?
N122 C182 O2 117.3(4) . . ?
N122 C182 C172 125.1(4) . . ?
O2 C182 C172 117.5(4) . . ?
N112 C192 N122 116.7(4) . . ?
N112 C192 C152 122.6(4) . . ?
N122 C192 C152 120.7(4) . . ?
N212 C212 H21G 109.5 . . ?
N212 C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
N212 C212 H21I 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
N212 C312 C322 111.4(4) . . ?
N212 C312 H31C 109.4 . . ?
C322 C312 H31C 109.4 . . ?
N212 C312 H31D 109.4 . . ?
C322 C312 H31D 109.4 . . ?
H31C C312 H31D 108.0 . . ?
N312 C322 C332 120.8(5) . . ?
N312 C322 C312 116.7(4) . . ?
C332 C322 C312 122.4(5) . . ?
C342 C332 C322 119.6(5) . . ?
C342 C332 H332 120.2 . . ?
C322 C332 H332 120.2 . . ?
C332 C342 C352 119.8(5) . . ?
C332 C342 H342 120.1 . . ?
C352 C342 H342 120.1 . . ?
C342 C352 C362 118.3(5) . . ?
C342 C352 H352 120.8 . . ?
C362 C352 H352 120.8 . . ?
N312 C362 C352 123.0(5) . . ?
N312 C362 H362 118.5 . . ?
C352 C362 H362 118.5 . . ?
C422 C412 C432 109.1(5) . . ?
C422 C412 C442 108.6(5) . . ?
C432 C412 C442 109.1(5) . . ?
C422 C412 P2 106.6(3) . . ?
C432 C412 P2 116.2(3) . . ?
C442 C412 P2 107.0(4) . . ?
C412 C422 H42D 109.5 . . ?
C412 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C412 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C412 C432 H43D 109.5 . . ?
C412 C432 H43E 109.5 . . ?
H43D C432 H43E 109.5 . . ?
C412 C432 H43F 109.5 . . ?
H43D C432 H43F 109.5 . . ?
H43E C432 H43F 109.5 . . ?
C412 C442 H44D 109.5 . . ?
C412 C442 H44E 109.5 . . ?
H44D C442 H44E 109.5 . . ?
C412 C442 H44F 109.5 . . ?
H44D C442 H44F 109.5 . . ?
H44E C442 H44F 109.5 . . ?
C542 C512 C532 109.3(5) . . ?
C542 C512 C522 110.7(5) . . ?
C532 C512 C522 107.5(4) . . ?
C542 C512 P2 110.6(4) . . ?
C532 C512 P2 105.1(3) . . ?
C522 C512 P2 113.4(4) . . ?
C512 C522 H52D 109.5 . . ?
C512 C522 H52E 109.5 . . ?
H52D C522 H52E 109.5 . . ?
C512 C522 H52F 109.5 . . ?
H52D C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
C512 C532 H53D 109.5 . . ?
C512 C532 H53E 109.5 . . ?
H53D C532 H53E 109.5 . . ?
C512 C532 H53F 109.5 . . ?
H53D C532 H53F 109.5 . . ?
H53E C532 H53F 109.5 . . ?
C512 C542 H54D 109.5 . . ?
C512 C542 H54E 109.5 . . ?
H54D C542 H54E 109.5 . . ?
C512 C542 H54F 109.5 . . ?
H54D C542 H54F 109.5 . . ?
H54E C542 H54F 109.5 . . ?
C23 Pt3 C13 83.5(2) . . ?
C23 Pt3 N123 178.47(17) . . ?
C13 Pt3 N123 97.92(16) . . ?
C23 Pt3 P3 100.66(15) . . ?
C13 Pt3 P3 166.53(14) . . ?
N123 Pt3 P3 77.83(9) . . ?
C23 Pt3 Cu3 104.01(14) . . ?
C13 Pt3 Cu3 62.35(12) . . ?
N123 Pt3 Cu3 77.18(9) . . ?
P3 Pt3 Cu3 127.80(3) . . ?
N113 Cu3 N313 152.41(16) . . ?
N113 Cu3 N213 81.47(15) . . ?
N313 Cu3 N213 82.41(16) . . ?
N113 Cu3 Pt3 88.59(11) . . ?
N313 Cu3 Pt3 115.79(12) . . ?
N213 Cu3 Pt3 150.28(11) . . ?
O3 P3 C513 96.9(2) . . ?
O3 P3 C413 102.3(2) . . ?
C513 P3 C413 113.2(3) . . ?
O3 P3 Pt3 102.14(12) . . ?
C513 P3 Pt3 118.68(19) . . ?
C413 P3 Pt3 118.36(16) . . ?
C183 O3 P3 117.3(3) . . ?
C193 N113 C123 119.9(4) . . ?
C193 N113 Cu3 124.7(3) . . ?
C123 N113 Cu3 115.4(3) . . ?
C183 N123 C193 118.1(4) . . ?
C183 N123 Pt3 116.7(3) . . ?
C193 N123 Pt3 125.0(3) . . ?
C113 N213 C313 115.2(4) . . ?
C113 N213 C213 112.6(4) . . ?
C313 N213 C213 111.7(4) . . ?
C113 N213 Cu3 102.5(3) . . ?
C313 N213 Cu3 96.6(3) . . ?
C213 N213 Cu3 117.0(3) . . ?
C363 N313 C323 118.8(4) . . ?
C363 N313 Cu3 126.2(3) . . ?
C323 N313 Cu3 114.4(3) . . ?
Pt3 C13 H13A 119(3) . . ?
Pt3 C13 H13B 104(3) . . ?
H13A C13 H13B 106(2) . . ?
Pt3 C13 H13C 114(3) . . ?
H13A C13 H13C 106(2) . . ?
H13B C13 H13C 107(2) . . ?
Pt3 C23 H23A 109.5 . . ?
Pt3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Pt3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C123 C113 N213 120.7(4) . . ?
C123 C113 H113 119(4) . . ?
N213 C113 H113 121(4) . . ?
C113 C123 N113 119.1(4) . . ?
C113 C123 C133 122.6(4) . . ?
N113 C123 C133 118.4(4) . . ?
C143 C133 C123 121.1(4) . . ?
C143 C133 H133 119.4 . . ?
C123 C133 H133 119.4 . . ?
C133 C143 C153 120.5(4) . . ?
C133 C143 H143 119.8 . . ?
C153 C143 H143 119.8 . . ?
C163 C153 C193 118.8(4) . . ?
C163 C153 C143 125.2(4) . . ?
C193 C153 C143 116.1(4) . . ?
C153 C163 C173 120.6(4) . . ?
C153 C163 H163 119.7 . . ?
C173 C163 H163 119.7 . . ?
C183 C173 C163 116.9(4) . . ?
C183 C173 H173 121.5 . . ?
C163 C173 H173 121.5 . . ?
N123 C183 O3 117.3(4) . . ?
N123 C183 C173 124.5(4) . . ?
O3 C183 C173 118.2(4) . . ?
N113 C193 N123 116.5(4) . . ?
N113 C193 C153 123.7(4) . . ?
N123 C193 C153 119.8(4) . . ?
N213 C213 H21J 109.5 . . ?
N213 C213 H21K 109.5 . . ?
H21J C213 H21K 109.5 . . ?
N213 C213 H21L 109.5 . . ?
H21J C213 H21L 109.5 . . ?
H21K C213 H21L 109.5 . . ?
N213 C313 C323 111.2(4) . . ?
N213 C313 H31E 109.4 . . ?
C323 C313 H31E 109.4 . . ?
N213 C313 H31F 109.4 . . ?
C323 C313 H31F 109.4 . . ?
H31E C313 H31F 108.0 . . ?
N313 C323 C333 121.1(5) . . ?
N313 C323 C313 115.8(4) . . ?
C333 C323 C313 123.1(4) . . ?
C343 C333 C323 120.1(5) . . ?
C343 C333 H333 120.0 . . ?
C323 C333 H333 120.0 . . ?
C333 C343 C353 119.2(5) . . ?
C333 C343 H343 120.4 . . ?
C353 C343 H343 120.4 . . ?
C363 C353 C343 118.6(6) . . ?
C363 C353 H353 120.7 . . ?
C343 C353 H353 120.7 . . ?
N313 C363 C353 122.3(5) . . ?
N313 C363 H363 118.8 . . ?
C353 C363 H363 118.8 . . ?
C433 C413 C423 108.1(5) . . ?
C433 C413 C443 110.2(6) . . ?
C423 C413 C443 105.9(6) . . ?
C433 C413 P3 118.0(4) . . ?
C423 C413 P3 106.4(4) . . ?
C443 C413 P3 107.5(4) . . ?
C413 C423 H42G 109.5 . . ?
C413 C423 H42H 109.5 . . ?
H42G C423 H42H 109.5 . . ?
C413 C423 H42I 109.5 . . ?
H42G C423 H42I 109.5 . . ?
H42H C423 H42I 109.5 . . ?
C413 C433 H43G 109.5 . . ?
C413 C433 H43H 109.5 . . ?
H43G C433 H43H 109.5 . . ?
C413 C433 H43I 109.5 . . ?
H43G C433 H43I 109.5 . . ?
H43H C433 H43I 109.5 . . ?
C413 C443 H44G 109.5 . . ?
C413 C443 H44H 109.5 . . ?
H44G C443 H44H 109.5 . . ?
C413 C443 H44I 109.5 . . ?
H44G C443 H44I 109.5 . . ?
H44H C443 H44I 109.5 . . ?
C543 C513 C533 110.8(6) . . ?
C543 C513 C523 109.6(5) . . ?
C533 C513 C523 109.0(5) . . ?
C543 C513 P3 109.1(4) . . ?
C533 C513 P3 104.8(3) . . ?
C523 C513 P3 113.6(4) . . ?
C513 C523 H52G 109.5 . . ?
C513 C523 H52H 109.5 . . ?
H52G C523 H52H 109.5 . . ?
C513 C523 H52I 109.5 . . ?
H52G C523 H52I 109.5 . . ?
H52H C523 H52I 109.5 . . ?
C513 C533 H53G 109.5 . . ?
C513 C533 H53H 109.5 . . ?
H53G C533 H53H 109.5 . . ?
C513 C533 H53I 109.5 . . ?
H53G C533 H53I 109.5 . . ?
H53H C533 H53I 109.5 . . ?
C513 C543 H54G 109.5 . . ?
C513 C543 H54H 109.5 . . ?
H54G C543 H54H 109.5 . . ?
C513 C543 H54I 109.5 . . ?
H54G C543 H54I 109.5 . . ?
H54H C543 H54I 109.5 . . ?
C114 O41 C314 113.8(8) . . ?
O41 C114 C214 110.7(11) . . ?
O41 C114 H11D 109.5 . . ?
C214 C114 H11D 109.5 . . ?
O41 C114 H11E 109.5 . . ?
C214 C114 H11E 109.5 . . ?
H11D C114 H11E 108.1 . . ?
C114 C214 H21M 109.5 . . ?
C114 C214 H21N 109.5 . . ?
H21M C214 H21N 109.5 . . ?
C114 C214 H21O 109.5 . . ?
H21M C214 H21O 109.5 . . ?
H21N C214 H21O 109.5 . . ?
O41 C314 C414 108.7(7) . . ?
O41 C314 H31G 110.0 . . ?
C414 C314 H31G 110.0 . . ?
O41 C314 H31H 110.0 . . ?
C414 C314 H31H 110.0 . . ?
H31G C314 H31H 108.3 . . ?
C314 C414 H41A 109.5 . . ?
C314 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C314 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
C124 O42 C324 112.1(16) . . ?
O42 C124 C224 112(2) . . ?
O42 C124 H12D 109.2 . . ?
C224 C124 H12D 109.2 . . ?
O42 C124 H12E 109.2 . . ?
C224 C124 H12E 109.2 . . ?
H12D C124 H12E 107.9 . . ?
C124 C224 H22D 109.5 . . ?
C124 C224 H22E 109.5 . . ?
H22D C224 H22E 109.5 . . ?
C124 C224 H22F 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
O42 C324 C424 104.8(14) . . ?
O42 C324 H32A 110.8 . . ?
C424 C324 H32A 110.8 . . ?
O42 C324 H32B 110.8 . . ?
C424 C324 H32B 110.8 . . ?
H32A C324 H32B 108.9 . . ?
C324 C424 H42J 109.5 . . ?
C324 C424 H42K 109.5 . . ?
H42J C424 H42K 109.5 . . ?
C324 C424 H42L 109.5 . . ?
H42J C424 H42L 109.5 . . ?
H42K C424 H42L 109.5 . . ?
C15 C15 C25 114.2(6) 3_567 . ?
C15 C15 H15A 108.7 3_567 . ?
C25 C15 H15A 108.7 . . ?
C15 C15 H15B 108.7 3_567 . ?
C25 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C35 C25 C15 111.7(6) . . ?
C35 C25 H25A 109.3 . . ?
C15 C25 H25A 109.3 . . ?
C35 C25 H25B 109.3 . . ?
C15 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C411 P1 O1 C181 -97.3(3) . . . . ?
C511 P1 O1 C181 147.6(3) . . . . ?
Pt1 P1 O1 C181 27.0(3) . . . . ?
C211 N211 C111 C121 -133.2(5) . . . . ?
C311 N211 C111 C121 100.4(5) . . . . ?
Cu1 N211 C111 C121 2.7(5) . . . . ?
N211 C111 C121 N111 0.9(7) . . . . ?
N211 C111 C121 C131 -176.7(5) . . . . ?
C191 N111 C121 C111 179.1(4) . . . . ?
Cu1 N111 C121 C111 -5.1(6) . . . . ?
C191 N111 C121 C131 -3.2(6) . . . . ?
Cu1 N111 C121 C131 172.6(3) . . . . ?
C111 C121 C131 C141 176.6(5) . . . . ?
N111 C121 C131 C141 -1.0(7) . . . . ?
C121 C131 C141 C151 0.7(8) . . . . ?
C131 C141 C151 C161 -174.9(5) . . . . ?
C131 C141 C151 C191 3.4(7) . . . . ?
C191 C151 C161 C171 -1.9(7) . . . . ?
C141 C151 C161 C171 176.3(5) . . . . ?
C151 C161 C171 C181 3.7(7) . . . . ?
C191 N121 C181 O1 169.7(4) . . . . ?
Pt1 N121 C181 O1 -14.1(5) . . . . ?
C191 N121 C181 C171 -9.6(7) . . . . ?
Pt1 N121 C181 C171 166.6(4) . . . . ?
P1 O1 C181 N121 -10.6(5) . . . . ?
P1 O1 C181 C171 168.8(3) . . . . ?
C161 C171 C181 N121 2.2(7) . . . . ?
C161 C171 C181 O1 -177.1(4) . . . . ?
C121 N111 C191 N121 -175.9(4) . . . . ?
Cu1 N111 C191 N121 8.7(6) . . . . ?
C121 N111 C191 C151 8.0(7) . . . . ?
Cu1 N111 C191 C151 -167.5(4) . . . . ?
C181 N121 C191 N111 -165.3(4) . . . . ?
Pt1 N121 C191 N111 18.9(6) . . . . ?
C181 N121 C191 C151 11.0(6) . . . . ?
Pt1 N121 C191 C151 -164.8(3) . . . . ?
C161 C151 C191 N111 170.4(4) . . . . ?
C141 C151 C191 N111 -8.0(7) . . . . ?
C161 C151 C191 N121 -5.6(7) . . . . ?
C141 C151 C191 N121 176.0(4) . . . . ?
C111 N211 C311 C321 -154.3(4) . . . . ?
C211 N211 C311 C321 78.3(5) . . . . ?
Cu1 N211 C311 C321 -50.2(4) . . . . ?
C361 N311 C321 C331 -0.1(7) . . . . ?
Cu1 N311 C321 C331 171.2(4) . . . . ?
C361 N311 C321 C311 178.9(4) . . . . ?
Cu1 N311 C321 C311 -9.9(5) . . . . ?
N211 C311 C321 N311 48.7(5) . . . . ?
N211 C311 C321 C331 -132.4(5) . . . . ?
N311 C321 C331 C341 0.1(7) . . . . ?
C311 C321 C331 C341 -178.7(4) . . . . ?
C321 C331 C341 C351 0.1(7) . . . . ?
C331 C341 C351 C361 -0.4(7) . . . . ?
C321 N311 C361 C351 -0.2(7) . . . . ?
Cu1 N311 C361 C351 -170.1(4) . . . . ?
C341 C351 C361 N311 0.4(7) . . . . ?
O1 P1 C411 C441 175.2(3) . . . . ?
C511 P1 C411 C441 -81.8(4) . . . . ?
Pt1 P1 C411 C441 64.6(3) . . . . ?
O1 P1 C411 C431 -60.2(4) . . . . ?
C511 P1 C411 C431 42.8(4) . . . . ?
Pt1 P1 C411 C431 -170.9(3) . . . . ?
O1 P1 C411 C421 60.2(3) . . . . ?
C511 P1 C411 C421 163.2(3) . . . . ?
Pt1 P1 C411 C421 -50.4(4) . . . . ?
O1 P1 C511 C541 162.9(4) . . . . ?
C411 P1 C511 C541 56.6(4) . . . . ?
Pt1 P1 C511 C541 -90.4(4) . . . . ?
O1 P1 C511 C521 38.3(4) . . . . ?
C411 P1 C511 C521 -67.9(4) . . . . ?
Pt1 P1 C511 C521 145.1(3) . . . . ?
O1 P1 C511 C531 -80.0(3) . . . . ?
C411 P1 C511 C531 173.8(3) . . . . ?
Pt1 P1 C511 C531 26.8(4) . . . . ?
C412 P2 O2 C182 -97.0(3) . . . . ?
C512 P2 O2 C182 147.7(3) . . . . ?
Pt2 P2 O2 C182 24.7(3) . . . . ?
C212 N212 C112 C122 -116.5(5) . . . . ?
C312 N212 C112 C122 112.7(5) . . . . ?
Cu2 N212 C112 C122 8.4(5) . . . . ?
N212 C112 C122 N112 -3.7(6) . . . . ?
N212 C112 C122 C132 177.5(4) . . . . ?
C192 N112 C122 C112 177.4(4) . . . . ?
Cu2 N112 C122 C112 -4.9(5) . . . . ?
C192 N112 C122 C132 -3.8(6) . . . . ?
Cu2 N112 C122 C132 174.0(3) . . . . ?
C112 C122 C132 C142 178.0(4) . . . . ?
N112 C122 C132 C142 -0.9(6) . . . . ?
C122 C132 C142 C152 1.1(7) . . . . ?
C132 C142 C152 C162 -176.0(4) . . . . ?
C132 C142 C152 C192 3.0(6) . . . . ?
C192 C152 C162 C172 -2.2(6) . . . . ?
C142 C152 C162 C172 176.8(4) . . . . ?
C152 C162 C172 C182 5.0(6) . . . . ?
C192 N122 C182 O2 167.4(3) . . . . ?
Pt2 N122 C182 O2 -15.7(5) . . . . ?
C192 N122 C182 C172 -11.3(6) . . . . ?
Pt2 N122 C182 C172 165.5(3) . . . . ?
P2 O2 C182 N122 -7.7(5) . . . . ?
P2 O2 C182 C172 171.1(3) . . . . ?
C162 C172 C182 N122 1.9(6) . . . . ?
C162 C172 C182 O2 -176.8(4) . . . . ?
C122 N112 C192 N122 -172.9(4) . . . . ?
Cu2 N112 C192 N122 9.6(5) . . . . ?
C122 N112 C192 C152 8.3(6) . . . . ?
Cu2 N112 C192 C152 -169.3(3) . . . . ?
C182 N122 C192 N112 -165.0(4) . . . . ?
Pt2 N122 C192 N112 18.4(5) . . . . ?
C182 N122 C192 C152 13.8(5) . . . . ?
Pt2 N122 C192 C152 -162.7(3) . . . . ?
C162 C152 C192 N112 171.3(4) . . . . ?
C142 C152 C192 N112 -7.8(6) . . . . ?
C162 C152 C192 N122 -7.5(6) . . . . ?
C142 C152 C192 N122 173.4(4) . . . . ?
C112 N212 C312 C322 -149.8(4) . . . . ?
C212 N212 C312 C322 78.7(5) . . . . ?
Cu2 N212 C312 C322 -42.3(4) . . . . ?
C362 N312 C322 C332 -0.8(6) . . . . ?
Cu2 N312 C322 C332 172.2(3) . . . . ?
C362 N312 C322 C312 176.0(4) . . . . ?
Cu2 N312 C322 C312 -10.9(5) . . . . ?
N212 C312 C322 N312 41.3(5) . . . . ?
N212 C312 C322 C332 -141.9(4) . . . . ?
N312 C322 C332 C342 1.6(7) . . . . ?
C312 C322 C332 C342 -175.1(4) . . . . ?
C322 C332 C342 C352 -0.8(8) . . . . ?
C332 C342 C352 C362 -0.6(8) . . . . ?
C322 N312 C362 C352 -0.7(7) . . . . ?
Cu2 N312 C362 C352 -172.9(4) . . . . ?
C342 C352 C362 N312 1.4(7) . . . . ?
O2 P2 C412 C422 58.8(4) . . . . ?
C512 P2 C412 C422 161.3(4) . . . . ?
Pt2 P2 C412 C422 -51.8(4) . . . . ?
O2 P2 C412 C432 -63.1(5) . . . . ?
C512 P2 C412 C432 39.4(5) . . . . ?
Pt2 P2 C412 C432 -173.6(4) . . . . ?
O2 P2 C412 C442 174.8(4) . . . . ?
C512 P2 C412 C442 -82.7(4) . . . . ?
Pt2 P2 C412 C442 64.3(4) . . . . ?
O2 P2 C512 C542 168.3(4) . . . . ?
C412 P2 C512 C542 62.1(4) . . . . ?
Pt2 P2 C512 C542 -83.6(4) . . . . ?
O2 P2 C512 C532 -73.9(4) . . . . ?
C412 P2 C512 C532 180.0(3) . . . . ?
Pt2 P2 C512 C532 34.2(4) . . . . ?
O2 P2 C512 C522 43.3(4) . . . . ?
C412 P2 C512 C522 -62.8(5) . . . . ?
Pt2 P2 C512 C522 151.4(4) . . . . ?
C513 P3 O3 C183 146.3(4) . . . . ?
C413 P3 O3 C183 -98.0(3) . . . . ?
Pt3 P3 O3 C183 24.9(3) . . . . ?
C313 N213 C113 C123 111.5(5) . . . . ?
C213 N213 C113 C123 -118.8(5) . . . . ?
Cu3 N213 C113 C123 7.8(5) . . . . ?
N213 C113 C123 N113 -3.1(7) . . . . ?
N213 C113 C123 C133 177.9(4) . . . . ?
C193 N113 C123 C113 176.5(4) . . . . ?
Cu3 N113 C123 C113 -5.0(6) . . . . ?
C193 N113 C123 C133 -4.5(6) . . . . ?
Cu3 N113 C123 C133 174.0(3) . . . . ?
C113 C123 C133 C143 178.7(5) . . . . ?
N113 C123 C133 C143 -0.3(7) . . . . ?
C123 C133 C143 C153 1.2(7) . . . . ?
C133 C143 C153 C163 -178.0(5) . . . . ?
C133 C143 C153 C193 2.2(7) . . . . ?
C193 C153 C163 C173 -3.4(7) . . . . ?
C143 C153 C163 C173 176.9(5) . . . . ?
C153 C163 C173 C183 5.1(7) . . . . ?
C193 N123 C183 O3 167.7(4) . . . . ?
Pt3 N123 C183 O3 -16.8(5) . . . . ?
C193 N123 C183 C173 -11.4(7) . . . . ?
Pt3 N123 C183 C173 164.1(4) . . . . ?
P3 O3 C183 N123 -7.3(5) . . . . ?
P3 O3 C183 C173 171.9(3) . . . . ?
C163 C173 C183 N123 2.4(7) . . . . ?
C163 C173 C183 O3 -176.7(4) . . . . ?
C123 N113 C193 N123 -172.8(4) . . . . ?
Cu3 N113 C193 N123 8.8(6) . . . . ?
C123 N113 C193 C153 8.5(7) . . . . ?
Cu3 N113 C193 C153 -169.9(3) . . . . ?
C183 N123 C193 N113 -166.0(4) . . . . ?
Pt3 N123 C193 N113 19.0(6) . . . . ?
C183 N123 C193 C153 12.7(6) . . . . ?
Pt3 N123 C193 C153 -162.3(3) . . . . ?
C163 C153 C193 N113 172.9(4) . . . . ?
C143 C153 C193 N113 -7.3(7) . . . . ?
C163 C153 C193 N123 -5.7(7) . . . . ?
C143 C153 C193 N123 174.1(4) . . . . ?
C113 N213 C313 C323 -151.7(4) . . . . ?
C213 N213 C313 C323 78.2(5) . . . . ?
Cu3 N213 C313 C323 -44.5(4) . . . . ?
C363 N313 C323 C333 -0.5(7) . . . . ?
Cu3 N313 C323 C333 171.4(4) . . . . ?
C363 N313 C323 C313 178.1(4) . . . . ?
Cu3 N313 C323 C313 -10.0(5) . . . . ?
N213 C313 C323 N313 42.6(6) . . . . ?
N213 C313 C323 C333 -138.9(5) . . . . ?
N313 C323 C333 C343 0.8(8) . . . . ?
C313 C323 C333 C343 -177.6(5) . . . . ?
C323 C333 C343 C353 -0.7(9) . . . . ?
C333 C343 C353 C363 0.3(8) . . . . ?
C323 N313 C363 C353 0.0(7) . . . . ?
Cu3 N313 C363 C353 -170.8(4) . . . . ?
C343 C353 C363 N313 0.1(8) . . . . ?
O3 P3 C413 C433 -66.4(5) . . . . ?
C513 P3 C413 C433 36.8(5) . . . . ?
Pt3 P3 C413 C433 -177.6(4) . . . . ?
O3 P3 C413 C423 55.2(5) . . . . ?
C513 P3 C413 C423 158.3(4) . . . . ?
Pt3 P3 C413 C423 -56.1(5) . . . . ?
O3 P3 C413 C443 168.3(5) . . . . ?
C513 P3 C413 C443 -88.6(5) . . . . ?
Pt3 P3 C413 C443 57.0(5) . . . . ?
O3 P3 C513 C543 172.8(5) . . . . ?
C413 P3 C513 C543 66.2(5) . . . . ?
Pt3 P3 C513 C543 -79.3(5) . . . . ?
O3 P3 C513 C533 -68.6(4) . . . . ?
C413 P3 C513 C533 -175.2(4) . . . . ?
Pt3 P3 C513 C533 39.3(4) . . . . ?
O3 P3 C513 C523 50.2(4) . . . . ?
C413 P3 C513 C523 -56.4(5) . . . . ?
Pt3 P3 C513 C523 158.2(3) . . . . ?
C314 O41 C114 C214 170.4(13) . . . . ?
C114 O41 C314 C414 -178.0(9) . . . . ?
C324 O42 C124 C224 87(3) . . . . ?
C124 O42 C324 C424 170.3(18) . . . . ?
C15 C15 C25 C35 173.3(7) 3_567 . . . ?

_refine_diff_density_max         2.358
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_jk581
_database_code_depnum_ccdc_archive 'CCDC 1975190'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT971_jk581               
;
PROBLEM: Check Calcd Resid. Dens.  0.69A   From Pt1             4.34 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Pt1 and Cu1 probably because of Fourier truncation ripples.
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H39 Cu N4 O P Pt 1+, C32 H12 B F24 1-'
_chemical_formula_sum            'C58 H51 B Cu F24 N4 O P Pt'
_exptl_crystal_recrystallization_method 
'slow evaporation of a pentane solution at -30°C'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         1576.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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'

_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.
;

_cell_length_a                   14.66021(18)
_cell_length_b                   16.24537(17)
_cell_length_c                   26.9484(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.6804(13)
_cell_angle_gamma                90
_cell_volume                     6235.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    143130
_cell_measurement_theta_min      2.0280
_cell_measurement_theta_max      32.3650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             3112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    2.722
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            279547
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         31.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20630
_reflns_number_gt                17554
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+8.1533P] 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         20630
_refine_ls_number_parameters     924
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.046
_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
Pt1 Pt 0.44884(2) 0.47855(2) 0.30481(2) 0.02121(3) Uani 1 1 d . . . . .
Cu1 Cu 0.32583(2) 0.38278(2) 0.33181(2) 0.02443(6) Uani 1 1 d . . . . .
P1 P 0.55211(4) 0.47827(4) 0.25650(2) 0.02334(11) Uani 1 1 d . . . . .
O1 O 0.64091(12) 0.42163(11) 0.29216(7) 0.0262(3) Uani 1 1 d . . . . .
N11 N 0.43244(14) 0.31772(12) 0.38048(7) 0.0240(4) Uani 1 1 d . . . . .
N12 N 0.53980(13) 0.37735(12) 0.34033(7) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.24432(15) 0.29998(13) 0.37676(8) 0.0281(4) Uani 1 1 d . . . . .
N3 N 0.23486(14) 0.33366(13) 0.27469(8) 0.0262(4) Uani 1 1 d . . . . .
C1 C 0.37681(18) 0.49993(17) 0.36506(11) 0.0285(5) Uani 1 1 d D . . . .
H1A H 0.3166(15) 0.4735(18) 0.3665(13) 0.038(10) Uiso 1 1 d D . . . .
H1B H 0.360(2) 0.5580(12) 0.3609(17) 0.085(16) Uiso 1 1 d D . . . .
H1C H 0.420(2) 0.492(2) 0.3971(9) 0.043(10) Uiso 1 1 d D . . . .
C2 C 0.3648(2) 0.57137(18) 0.26812(12) 0.0374(6) Uani 1 1 d . . . . .
H2A H 0.300822 0.563816 0.272497 0.056 Uiso 1 1 calc R U . . .
H2B H 0.363983 0.570239 0.231664 0.056 Uiso 1 1 calc R U . . .
H2C H 0.389310 0.624480 0.282653 0.056 Uiso 1 1 calc R U . . .
C11 C 0.31223(19) 0.27137(19) 0.42227(10) 0.0342(5) Uani 1 1 d . . . . .
H11A H 0.292444 0.216812 0.432305 0.041 Uiso 1 1 calc R U . . .
H11B H 0.312951 0.310086 0.450730 0.041 Uiso 1 1 calc R U . . .
C12 C 0.41063(18) 0.26470(16) 0.41355(9) 0.0281(5) Uani 1 1 d . . . . .
C13 C 0.4759(2) 0.20763(17) 0.44081(10) 0.0329(5) Uani 1 1 d . . . . .
H13 H 0.458081 0.169981 0.463794 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5654(2) 0.20708(17) 0.43375(10) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.610161 0.168698 0.451669 0.039 Uiso 1 1 calc R U . . .
C15 C 0.59066(18) 0.26352(15) 0.39991(9) 0.0274(5) Uani 1 1 d . . . . .
C16 C 0.68082(19) 0.26713(17) 0.38911(10) 0.0322(5) Uani 1 1 d . . . . .
H16 H 0.729728 0.232117 0.406760 0.039 Uiso 1 1 calc R U . . .
C17 C 0.69690(18) 0.32065(17) 0.35355(10) 0.0302(5) Uani 1 1 d . . . . .
H17 H 0.756302 0.322655 0.345212 0.036 Uiso 1 1 calc R U . . .
C18 C 0.62280(16) 0.37371(15) 0.32902(9) 0.0243(4) Uani 1 1 d . . . . .
C19 C 0.52126(16) 0.31940(14) 0.37427(8) 0.0225(4) Uani 1 1 d . . . . .
C21 C 0.1601(2) 0.3355(2) 0.38910(12) 0.0415(6) Uani 1 1 d . . . . .
H21A H 0.178301 0.382067 0.412454 0.062 Uiso 1 1 calc R U . . .
H21B H 0.129050 0.293534 0.405425 0.062 Uiso 1 1 calc R U . . .
H21C H 0.116967 0.354502 0.357665 0.062 Uiso 1 1 calc R U . . .
C31 C 0.21852(19) 0.23406(16) 0.33867(11) 0.0318(5) Uani 1 1 d . . . . .
H31A H 0.167322 0.200656 0.346638 0.038 Uiso 1 1 calc R U . . .
H31B H 0.273263 0.197543 0.340451 0.038 Uiso 1 1 calc R U . . .
C32 C 0.18680(17) 0.26846(15) 0.28525(10) 0.0269(5) Uani 1 1 d . . . . .
C33 C 0.11601(17) 0.23191(16) 0.24827(11) 0.0322(5) Uani 1 1 d . . . . .
H33 H 0.081317 0.186900 0.256848 0.039 Uiso 1 1 calc R U . . .
C34 C 0.09678(18) 0.26175(18) 0.19901(11) 0.0358(6) Uani 1 1 d . . . . .
H34 H 0.050492 0.236004 0.172976 0.043 Uiso 1 1 calc R U . . .
C35 C 0.14540(19) 0.32948(19) 0.18779(11) 0.0353(6) Uani 1 1 d . . . . .
H35 H 0.132158 0.351805 0.154265 0.042 Uiso 1 1 calc R U . . .
C36 C 0.21380(18) 0.36395(17) 0.22653(10) 0.0314(5) Uani 1 1 d . . . . .
H36 H 0.247232 0.410630 0.219063 0.038 Uiso 1 1 calc R U . . .
C41 C 0.5265(2) 0.41827(18) 0.19590(10) 0.0335(5) Uani 1 1 d . . . . .
C42 C 0.5012(2) 0.33123(19) 0.21107(12) 0.0426(7) Uani 1 1 d . . . . .
H42A H 0.557548 0.304293 0.231388 0.064 Uiso 1 1 calc R U . . .
H42B H 0.475981 0.298839 0.180188 0.064 Uiso 1 1 calc R U . . .
H42C H 0.453854 0.335211 0.231276 0.064 Uiso 1 1 calc R U . . .
C43 C 0.6076(3) 0.4124(2) 0.16908(12) 0.0469(7) Uani 1 1 d . . . . .
H43A H 0.619568 0.466764 0.156217 0.070 Uiso 1 1 calc R U . . .
H43B H 0.590962 0.373617 0.140498 0.070 Uiso 1 1 calc R U . . .
H43C H 0.664248 0.392943 0.193405 0.070 Uiso 1 1 calc R U . . .
C44 C 0.4390(2) 0.4558(2) 0.16033(12) 0.0448(7) Uani 1 1 d . . . . .
H44A H 0.388214 0.458963 0.178231 0.067 Uiso 1 1 calc R U . . .
H44B H 0.419263 0.421275 0.129871 0.067 Uiso 1 1 calc R U . . .
H44C H 0.453752 0.511265 0.150161 0.067 Uiso 1 1 calc R U . . .
C51 C 0.62102(19) 0.57396(16) 0.25398(10) 0.0308(5) Uani 1 1 d . . . . .
C52 C 0.7186(2) 0.55795(19) 0.24434(13) 0.0394(6) Uani 1 1 d . . . . .
H52A H 0.750809 0.515697 0.268064 0.059 Uiso 1 1 calc R U . . .
H52B H 0.755270 0.608957 0.249656 0.059 Uiso 1 1 calc R U . . .
H52C H 0.711880 0.538961 0.209144 0.059 Uiso 1 1 calc R U . . .
C53 C 0.6338(2) 0.61337(18) 0.30721(12) 0.0395(6) Uani 1 1 d . . . . .
H53A H 0.572169 0.626046 0.313477 0.059 Uiso 1 1 calc R U . . .
H53B H 0.670370 0.664206 0.308702 0.059 Uiso 1 1 calc R U . . .
H53C H 0.667111 0.574909 0.333300 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5654(2) 0.6331(2) 0.21365(13) 0.0434(7) Uani 1 1 d . . . . .
H54A H 0.561980 0.610650 0.179505 0.065 Uiso 1 1 calc R U . . .
H54B H 0.596920 0.686711 0.216911 0.065 Uiso 1 1 calc R U . . .
H54C H 0.501836 0.639727 0.218762 0.065 Uiso 1 1 calc R U . . .
B1 B 0.85157(16) 0.23063(15) 0.57059(9) 0.0192(4) Uani 1 1 d . . . . .
C011 C 0.82919(15) 0.15545(13) 0.52879(8) 0.0215(4) Uani 1 1 d . . . . .
C012 C 0.76320(16) 0.09615(14) 0.53405(10) 0.0254(4) Uani 1 1 d . . . . .
H012 H 0.736418 0.098937 0.562841 0.030 Uiso 1 1 calc R U . . .
C013 C 0.73504(19) 0.03295(15) 0.49869(11) 0.0306(5) Uani 1 1 d . . . . .
C014 C 0.7727(2) 0.02547(16) 0.45652(11) 0.0359(6) Uani 1 1 d . . . . .
H014 H 0.754373 -0.018044 0.432696 0.043 Uiso 1 1 calc R U . . .
C015 C 0.8379(2) 0.08328(16) 0.45017(10) 0.0327(5) Uani 1 1 d . . . . .
C016 C 0.86484(18) 0.14787(15) 0.48515(9) 0.0261(4) Uani 1 1 d . . . . .
H016 H 0.908505 0.187571 0.479061 0.031 Uiso 1 1 calc R U . . .
C017 C 0.6615(3) -0.02561(19) 0.50554(17) 0.0498(9) Uani 1 1 d D U . . .
F171 F 0.5735(2) 0.0000(3) 0.47307(19) 0.0550(14) Uani 0.568(8) 1 d D U P A 1
F172 F 0.6434(4) -0.0284(3) 0.54858(16) 0.0527(15) Uani 0.568(8) 1 d D U P A 1
F173 F 0.6693(5) -0.0990(4) 0.4863(4) 0.0499(18) Uani 0.568(8) 1 d D U P A 1
F174 F 0.5914(5) 0.0085(4) 0.5228(5) 0.094(3) Uani 0.432(8) 1 d D U P A 2
F175 F 0.7008(6) -0.0657(5) 0.5579(2) 0.072(2) Uani 0.432(8) 1 d D U P A 2
F176 F 0.6421(9) -0.0891(7) 0.4802(5) 0.076(4) Uani 0.432(8) 1 d D U P A 2
C018 C 0.8819(3) 0.0741(2) 0.40548(12) 0.0470(8) Uani 1 1 d D U . . .
F181 F 0.9283(9) 0.0051(4) 0.4055(4) 0.077(3) Uani 0.513(18) 1 d D U P B 1
F182 F 0.9466(9) 0.1326(6) 0.4019(4) 0.076(3) Uani 0.513(18) 1 d D U P B 1
F183 F 0.8235(6) 0.0791(11) 0.3609(2) 0.093(4) Uani 0.513(18) 1 d D U P B 1
F184 F 0.9569(9) 0.0310(11) 0.4180(4) 0.099(4) Uani 0.487(18) 1 d D U P B 2
F185 F 0.8949(13) 0.1424(5) 0.3874(4) 0.083(3) Uani 0.487(18) 1 d D U P B 2
F186 F 0.8228(8) 0.0315(8) 0.3682(4) 0.087(3) Uani 0.487(18) 1 d D U P B 2
C021 C 0.94906(15) 0.28079(13) 0.57177(8) 0.0204(4) Uani 1 1 d . . . . .
C022 C 1.02924(16) 0.24204(15) 0.56305(9) 0.0249(4) Uani 1 1 d . . . . .
H022 H 1.025948 0.185515 0.553759 0.030 Uiso 1 1 calc R U . . .
C023 C 1.11377(17) 0.28414(16) 0.56762(11) 0.0309(5) Uani 1 1 d . . . . .
C024 C 1.12262(18) 0.36608(17) 0.58184(12) 0.0344(6) Uani 1 1 d . . . . .
H024 H 1.180101 0.394666 0.584488 0.041 Uiso 1 1 calc R U . . .
C025 C 1.04526(17) 0.40521(15) 0.59209(10) 0.0282(5) Uani 1 1 d . . . . .
C026 C 0.96053(16) 0.36374(14) 0.58714(9) 0.0234(4) Uani 1 1 d . . . . .
H026 H 0.908667 0.392366 0.594377 0.028 Uiso 1 1 calc R U . . .
C027 C 1.1962(2) 0.2391(2) 0.55664(15) 0.0453(7) Uani 1 1 d D U . . .
F271 F 1.2798(2) 0.2711(3) 0.5895(2) 0.0693(18) Uani 0.528(7) 1 d D U P C 1
F272 F 1.2077(4) 0.2522(4) 0.51377(18) 0.066(2) Uani 0.528(7) 1 d D U P C 1
F273 F 1.1992(5) 0.1640(4) 0.5709(4) 0.072(3) Uani 0.528(7) 1 d D U P C 1
F274 F 1.2572(4) 0.2820(3) 0.5414(3) 0.072(2) Uani 0.472(7) 1 d D U P C 2
F275 F 1.1654(3) 0.1878(4) 0.5100(2) 0.0647(18) Uani 0.472(7) 1 d D U P C 2
F276 F 1.2318(6) 0.1821(6) 0.5868(3) 0.064(2) Uani 0.472(7) 1 d D U P C 2
C028 C 1.0518(2) 0.49437(18) 0.60722(13) 0.0378(6) Uani 1 1 d . . . . .
F281 F 1.13700(16) 0.51618(13) 0.63244(12) 0.0677(7) Uani 1 1 d . . . . .
F282 F 0.99633(18) 0.51438(13) 0.63767(12) 0.0712(8) Uani 1 1 d . . . . .
F283 F 1.0292(3) 0.54363(14) 0.56779(11) 0.1050(13) Uani 1 1 d . . . . .
C031 C 0.75923(14) 0.29078(13) 0.55415(8) 0.0193(4) Uani 1 1 d . . . . .
C032 C 0.75515(15) 0.35675(13) 0.52003(8) 0.0205(4) Uani 1 1 d . . . . .
H032 H 0.809414 0.370164 0.508175 0.025 Uiso 1 1 calc R U . . .
C033 C 0.67404(16) 0.40295(13) 0.50313(8) 0.0214(4) Uani 1 1 d . . . . .
C034 C 0.59189(15) 0.38381(14) 0.51766(9) 0.0231(4) Uani 1 1 d . . . . .
H034 H 0.536221 0.414962 0.505572 0.028 Uiso 1 1 calc R U . . .
C035 C 0.59371(15) 0.31766(14) 0.55042(9) 0.0222(4) Uani 1 1 d . . . . .
C036 C 0.67597(15) 0.27334(13) 0.56892(9) 0.0214(4) Uani 1 1 d . . . . .
H036 H 0.675590 0.229766 0.592385 0.026 Uiso 1 1 calc R U . . .
C037 C 0.67666(18) 0.47712(14) 0.47026(10) 0.0268(5) Uani 1 1 d . . . . .
F371 F 0.59228(13) 0.49891(13) 0.44269(8) 0.0480(5) Uani 1 1 d . . . . .
F372 F 0.72944(17) 0.46615(11) 0.43676(8) 0.0500(5) Uani 1 1 d . . . . .
F373 F 0.71226(16) 0.54309(10) 0.49789(7) 0.0481(5) Uani 1 1 d . . . . .
C038 C 0.50690(17) 0.29340(16) 0.56692(10) 0.0289(5) Uani 1 1 d . . . . .
F381 F 0.42909(12) 0.32601(13) 0.53672(9) 0.0507(5) Uani 1 1 d . . . . .
F382 F 0.50950(14) 0.31500(13) 0.61456(8) 0.0504(5) Uani 1 1 d . . . . .
F383 F 0.49280(11) 0.21200(10) 0.56501(6) 0.0333(3) Uani 1 1 d . . . . .
C041 C 0.86452(15) 0.19367(13) 0.62862(8) 0.0203(4) Uani 1 1 d . . . . .
C042 C 0.84846(16) 0.24167(14) 0.66888(8) 0.0226(4) Uani 1 1 d . . . . .
H042 H 0.823880 0.295664 0.661898 0.027 Uiso 1 1 calc R U . . .
C043 C 0.86759(17) 0.21237(15) 0.71905(9) 0.0260(4) Uani 1 1 d . . . . .
C044 C 0.90198(17) 0.13342(16) 0.73084(9) 0.0270(5) Uani 1 1 d . . . . .
H044 H 0.913884 0.113185 0.764847 0.032 Uiso 1 1 calc R U . . .
C045 C 0.91833(17) 0.08526(15) 0.69181(9) 0.0257(4) Uani 1 1 d . . . . .
C046 C 0.90053(16) 0.11452(14) 0.64163(9) 0.0234(4) Uani 1 1 d . . . . .
H046 H 0.913172 0.079860 0.615664 0.028 Uiso 1 1 calc R U . . .
C047 C 0.8490(2) 0.26618(18) 0.76046(10) 0.0347(6) Uani 1 1 d . . . . .
F471 F 0.89558(16) 0.24087(14) 0.80713(7) 0.0550(5) Uani 1 1 d . . . . .
F472 F 0.75824(14) 0.26602(12) 0.76207(7) 0.0446(4) Uani 1 1 d . . . . .
F473 F 0.87074(16) 0.34494(12) 0.75458(7) 0.0497(5) Uani 1 1 d . . . . .
C048 C 0.9584(2) 0.00029(18) 0.70293(11) 0.0346(6) Uani 1 1 d . . . . .
F481 F 0.95248(19) -0.02796(12) 0.74817(8) 0.0542(6) Uani 1 1 d . . . . .
F482 F 1.04704(16) -0.00428(16) 0.70037(11) 0.0685(8) Uani 1 1 d . . . . .
F483 F 0.9147(2) -0.05509(12) 0.66909(9) 0.0734(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
Pt1 C2 2.048(3) . ?
Pt1 C1 2.164(3) . ?
Pt1 N12 2.1894(19) . ?
Pt1 P1 2.2180(6) . ?
Pt1 Cu1 2.6119(3) . ?
Cu1 N3 1.953(2) . ?
Cu1 N11 2.076(2) . ?
Cu1 C1 2.160(3) . ?
Cu1 N2 2.322(2) . ?
Cu1 H1A 1.77(3) . ?
P1 O1 1.6949(18) . ?
P1 C41 1.862(3) . ?
P1 C51 1.864(3) . ?
O1 C18 1.337(3) . ?
N11 C12 1.332(3) . ?
N11 C19 1.352(3) . ?
N12 C18 1.324(3) . ?
N12 C19 1.383(3) . ?
N2 C11 1.461(3) . ?
N2 C31 1.470(3) . ?
N2 C21 1.470(4) . ?
N3 C32 1.339(3) . ?
N3 C36 1.353(3) . ?
C1 H1A 0.991(17) . ?
C1 H1B 0.975(18) . ?
C1 H1C 0.949(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C12 1.519(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.408(4) . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(4) . ?
C14 H14 0.9500 . ?
C15 C19 1.416(3) . ?
C15 C16 1.420(4) . ?
C16 C17 1.355(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.421(3) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.511(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.391(3) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C43 1.534(4) . ?
C41 C44 1.534(4) . ?
C41 C42 1.542(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C54 1.533(4) . ?
C51 C52 1.535(4) . ?
C51 C53 1.541(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B1 C021 1.639(3) . ?
B1 C011 1.641(3) . ?
B1 C031 1.643(3) . ?
B1 C041 1.644(3) . ?
C011 C012 1.396(3) . ?
C011 C016 1.401(3) . ?
C012 C013 1.395(3) . ?
C012 H012 0.9500 . ?
C013 C014 1.382(4) . ?
C013 C017 1.482(4) . ?
C014 C015 1.379(4) . ?
C014 H014 0.9500 . ?
C015 C016 1.403(4) . ?
C015 C018 1.502(4) . ?
C016 H016 0.9500 . ?
C017 F176 1.233(10) . ?
C017 F172 1.250(5) . ?
C017 F173 1.315(6) . ?
C017 F174 1.344(8) . ?
C017 F171 1.438(5) . ?
C017 F175 1.537(8) . ?
C018 F185 1.245(8) . ?
C018 F184 1.279(9) . ?
C018 F183 1.303(7) . ?
C018 F181 1.311(8) . ?
C018 F186 1.351(7) . ?
C018 F182 1.363(8) . ?
C021 C022 1.401(3) . ?
C021 C026 1.408(3) . ?
C022 C023 1.395(3) . ?
C022 H022 0.9500 . ?
C023 C024 1.383(4) . ?
C023 C027 1.500(4) . ?
C024 C025 1.384(4) . ?
C024 H024 0.9500 . ?
C025 C026 1.391(3) . ?
C025 C028 1.502(4) . ?
C026 H026 0.9500 . ?
C027 F272 1.225(5) . ?
C027 F276 1.261(7) . ?
C027 F274 1.276(5) . ?
C027 F273 1.276(7) . ?
C027 F271 1.430(5) . ?
C027 F275 1.487(6) . ?
C028 F283 1.309(4) . ?
C028 F281 1.321(4) . ?
C028 F282 1.326(4) . ?
C031 C036 1.400(3) . ?
C031 C032 1.404(3) . ?
C032 C033 1.389(3) . ?
C032 H032 0.9500 . ?
C033 C034 1.387(3) . ?
C033 C037 1.501(3) . ?
C034 C035 1.387(3) . ?
C034 H034 0.9500 . ?
C035 C036 1.392(3) . ?
C035 C038 1.497(3) . ?
C036 H036 0.9500 . ?
C037 F371 1.331(3) . ?
C037 F372 1.332(3) . ?
C037 F373 1.339(3) . ?
C038 F382 1.323(3) . ?
C038 F383 1.338(3) . ?
C038 F381 1.344(3) . ?
C041 C042 1.401(3) . ?
C041 C046 1.403(3) . ?
C042 C043 1.398(3) . ?
C042 H042 0.9500 . ?
C043 C044 1.387(3) . ?
C043 C047 1.492(4) . ?
C044 C045 1.377(4) . ?
C044 H044 0.9500 . ?
C045 C046 1.398(3) . ?
C045 C048 1.502(4) . ?
C046 H046 0.9500 . ?
C047 F473 1.337(3) . ?
C047 F472 1.342(4) . ?
C047 F471 1.346(3) . ?
C048 F482 1.319(4) . ?
C048 F481 1.324(3) . ?
C048 F483 1.332(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 C1 84.22(12) . . ?
C2 Pt1 N12 177.13(10) . . ?
C1 Pt1 N12 98.47(9) . . ?
C2 Pt1 P1 97.73(9) . . ?
C1 Pt1 P1 164.30(7) . . ?
N12 Pt1 P1 79.94(5) . . ?
C2 Pt1 Cu1 101.35(9) . . ?
C1 Pt1 Cu1 52.77(7) . . ?
N12 Pt1 Cu1 79.65(5) . . ?
P1 Pt1 Cu1 140.749(17) . . ?
N3 Cu1 N11 124.17(8) . . ?
N3 Cu1 C1 142.35(10) . . ?
N11 Cu1 C1 92.95(9) . . ?
N3 Cu1 N2 80.49(8) . . ?
N11 Cu1 N2 77.22(8) . . ?
C1 Cu1 N2 117.66(9) . . ?
N3 Cu1 Pt1 114.31(6) . . ?
N11 Cu1 Pt1 90.74(6) . . ?
C1 Cu1 Pt1 52.91(7) . . ?
N2 Cu1 Pt1 164.79(5) . . ?
N3 Cu1 H1A 129.3(8) . . ?
N11 Cu1 H1A 103.4(9) . . ?
C1 Cu1 H1A 26.9(6) . . ?
N2 Cu1 H1A 95.4(8) . . ?
Pt1 Cu1 H1A 78.2(7) . . ?
O1 P1 C41 100.46(11) . . ?
O1 P1 C51 97.08(11) . . ?
C41 P1 C51 113.78(13) . . ?
O1 P1 Pt1 101.99(6) . . ?
C41 P1 Pt1 119.46(10) . . ?
C51 P1 Pt1 118.08(9) . . ?
C18 O1 P1 118.45(15) . . ?
C12 N11 C19 119.1(2) . . ?
C12 N11 Cu1 119.21(17) . . ?
C19 N11 Cu1 120.98(15) . . ?
C18 N12 C19 117.18(19) . . ?
C18 N12 Pt1 115.52(15) . . ?
C19 N12 Pt1 127.25(15) . . ?
C11 N2 C31 111.5(2) . . ?
C11 N2 C21 112.1(2) . . ?
C31 N2 C21 110.7(2) . . ?
C11 N2 Cu1 106.84(15) . . ?
C31 N2 Cu1 97.87(15) . . ?
C21 N2 Cu1 117.00(18) . . ?
C32 N3 C36 118.6(2) . . ?
C32 N3 Cu1 116.81(17) . . ?
C36 N3 Cu1 124.44(17) . . ?
Cu1 C1 Pt1 74.32(8) . . ?
Cu1 C1 H1A 54(2) . . ?
Pt1 C1 H1A 124(2) . . ?
Cu1 C1 H1B 139(2) . . ?
Pt1 C1 H1B 103(3) . . ?
H1A C1 H1B 103(2) . . ?
Cu1 C1 H1C 110(2) . . ?
Pt1 C1 H1C 109(2) . . ?
H1A C1 H1C 108(2) . . ?
H1B C1 H1C 110(2) . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C11 C12 112.1(2) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N11 C12 C13 122.3(2) . . ?
N11 C12 C11 116.4(2) . . ?
C13 C12 C11 121.3(2) . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C19 117.8(2) . . ?
C14 C15 C16 124.2(2) . . ?
C19 C15 C16 118.0(2) . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N12 C18 O1 120.0(2) . . ?
N12 C18 C17 124.3(2) . . ?
O1 C18 C17 115.7(2) . . ?
N11 C19 N12 116.18(19) . . ?
N11 C19 C15 121.9(2) . . ?
N12 C19 C15 121.9(2) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 111.5(2) . . ?
N2 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N3 C32 C33 121.7(2) . . ?
N3 C32 C31 115.9(2) . . ?
C33 C32 C31 122.3(2) . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N3 C36 C35 122.5(3) . . ?
N3 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C43 C41 C44 110.9(3) . . ?
C43 C41 C42 109.3(3) . . ?
C44 C41 C42 108.2(3) . . ?
C43 C41 P1 115.3(2) . . ?
C44 C41 P1 107.8(2) . . ?
C42 C41 P1 105.00(18) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C51 C52 110.3(2) . . ?
C54 C51 C53 109.1(2) . . ?
C52 C51 C53 108.3(2) . . ?
C54 C51 P1 110.3(2) . . ?
C52 C51 P1 113.54(19) . . ?
C53 C51 P1 105.09(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C021 B1 C011 114.52(18) . . ?
C021 B1 C031 111.63(17) . . ?
C011 B1 C031 103.84(17) . . ?
C021 B1 C041 105.03(17) . . ?
C011 B1 C041 109.91(17) . . ?
C031 B1 C041 112.11(17) . . ?
C012 C011 C016 115.4(2) . . ?
C012 C011 B1 118.3(2) . . ?
C016 C011 B1 126.0(2) . . ?
C013 C012 C011 122.6(2) . . ?
C013 C012 H012 118.7 . . ?
C011 C012 H012 118.7 . . ?
C014 C013 C012 121.0(3) . . ?
C014 C013 C017 119.4(3) . . ?
C012 C013 C017 119.6(3) . . ?
C015 C014 C013 117.8(2) . . ?
C015 C014 H014 121.1 . . ?
C013 C014 H014 121.1 . . ?
C014 C015 C016 121.3(3) . . ?
C014 C015 C018 118.2(3) . . ?
C016 C015 C018 120.5(3) . . ?
C011 C016 C015 121.9(2) . . ?
C011 C016 H016 119.1 . . ?
C015 C016 H016 119.1 . . ?
F172 C017 F173 112.9(6) . . ?
F176 C017 F174 116.3(7) . . ?
F172 C017 F171 102.6(4) . . ?
F173 C017 F171 99.8(5) . . ?
F176 C017 C013 123.2(8) . . ?
F172 C017 C013 117.3(3) . . ?
F173 C017 C013 113.5(5) . . ?
F174 C017 C013 114.7(4) . . ?
F171 C017 C013 108.2(3) . . ?
F176 C017 F175 98.1(8) . . ?
F174 C017 F175 90.4(6) . . ?
C013 C017 F175 105.1(3) . . ?
F185 C018 F184 112.9(8) . . ?
F183 C018 F181 106.4(7) . . ?
F185 C018 F186 107.2(6) . . ?
F184 C018 F186 106.1(7) . . ?
F183 C018 F182 102.0(6) . . ?
F181 C018 F182 103.1(7) . . ?
F185 C018 C015 111.1(5) . . ?
F184 C018 C015 110.4(6) . . ?
F183 C018 C015 114.8(5) . . ?
F181 C018 C015 114.0(5) . . ?
F186 C018 C015 109.0(5) . . ?
F182 C018 C015 115.2(4) . . ?
C022 C021 C026 115.6(2) . . ?
C022 C021 B1 122.4(2) . . ?
C026 C021 B1 121.62(19) . . ?
C023 C022 C021 121.9(2) . . ?
C023 C022 H022 119.1 . . ?
C021 C022 H022 119.1 . . ?
C024 C023 C022 121.3(2) . . ?
C024 C023 C027 119.8(2) . . ?
C022 C023 C027 118.9(3) . . ?
C023 C024 C025 118.0(2) . . ?
C023 C024 H024 121.0 . . ?
C025 C024 H024 121.0 . . ?
C024 C025 C026 120.9(2) . . ?
C024 C025 C028 119.6(2) . . ?
C026 C025 C028 119.5(2) . . ?
C025 C026 C021 122.2(2) . . ?
C025 C026 H026 118.9 . . ?
C021 C026 H026 118.9 . . ?
F276 C027 F274 113.1(6) . . ?
F272 C027 F273 116.5(6) . . ?
F272 C027 F271 103.4(5) . . ?
F273 C027 F271 101.3(5) . . ?
F276 C027 F275 97.4(5) . . ?
F274 C027 F275 97.5(5) . . ?
F272 C027 C023 113.5(3) . . ?
F276 C027 C023 117.5(5) . . ?
F274 C027 C023 117.1(3) . . ?
F273 C027 C023 112.3(4) . . ?
F271 C027 C023 108.3(3) . . ?
F275 C027 C023 110.1(3) . . ?
F283 C028 F281 106.4(3) . . ?
F283 C028 F282 106.1(3) . . ?
F281 C028 F282 105.0(3) . . ?
F283 C028 C025 112.4(3) . . ?
F281 C028 C025 113.0(3) . . ?
F282 C028 C025 113.3(2) . . ?
C036 C031 C032 115.84(19) . . ?
C036 C031 B1 121.41(19) . . ?
C032 C031 B1 122.36(19) . . ?
C033 C032 C031 121.9(2) . . ?
C033 C032 H032 119.1 . . ?
C031 C032 H032 119.1 . . ?
C034 C033 C032 121.3(2) . . ?
C034 C033 C037 119.4(2) . . ?
C032 C033 C037 119.2(2) . . ?
C033 C034 C035 117.8(2) . . ?
C033 C034 H034 121.1 . . ?
C035 C034 H034 121.1 . . ?
C034 C035 C036 120.9(2) . . ?
C034 C035 C038 120.2(2) . . ?
C036 C035 C038 118.9(2) . . ?
C035 C036 C031 122.2(2) . . ?
C035 C036 H036 118.9 . . ?
C031 C036 H036 118.9 . . ?
F371 C037 F372 105.6(2) . . ?
F371 C037 F373 106.6(2) . . ?
F372 C037 F373 105.8(2) . . ?
F371 C037 C033 113.1(2) . . ?
F372 C037 C033 113.1(2) . . ?
F373 C037 C033 112.0(2) . . ?
F382 C038 F383 105.6(2) . . ?
F382 C038 F381 108.0(2) . . ?
F383 C038 F381 105.4(2) . . ?
F382 C038 C035 112.8(2) . . ?
F383 C038 C035 112.5(2) . . ?
F381 C038 C035 112.1(2) . . ?
C042 C041 C046 116.0(2) . . ?
C042 C041 B1 122.06(19) . . ?
C046 C041 B1 121.7(2) . . ?
C043 C042 C041 121.8(2) . . ?
C043 C042 H042 119.1 . . ?
C041 C042 H042 119.1 . . ?
C044 C043 C042 121.0(2) . . ?
C044 C043 C047 119.4(2) . . ?
C042 C043 C047 119.6(2) . . ?
C045 C044 C043 118.0(2) . . ?
C045 C044 H044 121.0 . . ?
C043 C044 H044 121.0 . . ?
C044 C045 C046 121.3(2) . . ?
C044 C045 C048 120.0(2) . . ?
C046 C045 C048 118.7(2) . . ?
C045 C046 C041 121.8(2) . . ?
C045 C046 H046 119.1 . . ?
C041 C046 H046 119.1 . . ?
F473 C047 F472 105.7(2) . . ?
F473 C047 F471 108.7(2) . . ?
F472 C047 F471 104.9(2) . . ?
F473 C047 C043 112.4(2) . . ?
F472 C047 C043 112.4(2) . . ?
F471 C047 C043 112.2(2) . . ?
F482 C048 F481 108.0(3) . . ?
F482 C048 F483 104.2(3) . . ?
F481 C048 F483 105.7(3) . . ?
F482 C048 C045 112.6(2) . . ?
F481 C048 C045 113.2(2) . . ?
F483 C048 C045 112.4(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
C41 P1 O1 C18 -105.15(19) . . . . ?
C51 P1 O1 C18 139.00(18) . . . . ?
Pt1 P1 O1 C18 18.25(18) . . . . ?
C31 N2 C11 C12 76.5(3) . . . . ?
C21 N2 C11 C12 -158.8(2) . . . . ?
Cu1 N2 C11 C12 -29.3(3) . . . . ?
C19 N11 C12 C13 -2.8(4) . . . . ?
Cu1 N11 C12 C13 167.8(2) . . . . ?
C19 N11 C12 C11 174.6(2) . . . . ?
Cu1 N11 C12 C11 -14.8(3) . . . . ?
N2 C11 C12 N11 31.0(3) . . . . ?
N2 C11 C12 C13 -151.6(2) . . . . ?
N11 C12 C13 C14 0.9(4) . . . . ?
C11 C12 C13 C14 -176.3(3) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C19 0.1(4) . . . . ?
C13 C14 C15 C16 -178.7(3) . . . . ?
C14 C15 C16 C17 176.1(3) . . . . ?
C19 C15 C16 C17 -2.7(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C19 N12 C18 O1 172.3(2) . . . . ?
Pt1 N12 C18 O1 -9.9(3) . . . . ?
C19 N12 C18 C17 -7.3(3) . . . . ?
Pt1 N12 C18 C17 170.51(19) . . . . ?
P1 O1 C18 N12 -6.7(3) . . . . ?
P1 O1 C18 C17 172.93(17) . . . . ?
C16 C17 C18 N12 3.4(4) . . . . ?
C16 C17 C18 O1 -176.1(2) . . . . ?
C12 N11 C19 N12 -178.4(2) . . . . ?
Cu1 N11 C19 N12 11.2(3) . . . . ?
C12 N11 C19 C15 3.3(3) . . . . ?
Cu1 N11 C19 C15 -167.11(17) . . . . ?
C18 N12 C19 N11 -172.2(2) . . . . ?
Pt1 N12 C19 N11 10.3(3) . . . . ?
C18 N12 C19 C15 6.1(3) . . . . ?
Pt1 N12 C19 C15 -171.40(17) . . . . ?
C14 C15 C19 N11 -2.0(3) . . . . ?
C16 C15 C19 N11 176.9(2) . . . . ?
C14 C15 C19 N12 179.8(2) . . . . ?
C16 C15 C19 N12 -1.3(3) . . . . ?
C11 N2 C31 C32 -154.0(2) . . . . ?
C21 N2 C31 C32 80.5(3) . . . . ?
Cu1 N2 C31 C32 -42.4(2) . . . . ?
C36 N3 C32 C33 -0.4(4) . . . . ?
Cu1 N3 C32 C33 175.74(19) . . . . ?
C36 N3 C32 C31 175.8(2) . . . . ?
Cu1 N3 C32 C31 -8.1(3) . . . . ?
N2 C31 C32 N3 39.2(3) . . . . ?
N2 C31 C32 C33 -144.6(2) . . . . ?
N3 C32 C33 C34 2.2(4) . . . . ?
C31 C32 C33 C34 -173.8(2) . . . . ?
C32 C33 C34 C35 -2.7(4) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C32 N3 C36 C35 -0.8(4) . . . . ?
Cu1 N3 C36 C35 -176.7(2) . . . . ?
C34 C35 C36 N3 0.3(4) . . . . ?
O1 P1 C41 C43 -61.7(2) . . . . ?
C51 P1 C41 C43 40.9(3) . . . . ?
Pt1 P1 C41 C43 -172.0(2) . . . . ?
O1 P1 C41 C44 173.8(2) . . . . ?
C51 P1 C41 C44 -83.6(2) . . . . ?
Pt1 P1 C41 C44 63.5(2) . . . . ?
O1 P1 C41 C42 58.6(2) . . . . ?
C51 P1 C41 C42 161.2(2) . . . . ?
Pt1 P1 C41 C42 -51.6(2) . . . . ?
O1 P1 C51 C54 167.2(2) . . . . ?
C41 P1 C51 C54 62.5(2) . . . . ?
Pt1 P1 C51 C54 -85.1(2) . . . . ?
O1 P1 C51 C52 42.9(2) . . . . ?
C41 P1 C51 C52 -61.9(2) . . . . ?
Pt1 P1 C51 C52 150.54(18) . . . . ?
O1 P1 C51 C53 -75.3(2) . . . . ?
C41 P1 C51 C53 179.91(19) . . . . ?
Pt1 P1 C51 C53 32.3(2) . . . . ?
C021 B1 C011 C012 163.09(19) . . . . ?
C031 B1 C011 C012 -74.9(2) . . . . ?
C041 B1 C011 C012 45.2(3) . . . . ?
C021 B1 C011 C016 -22.3(3) . . . . ?
C031 B1 C011 C016 99.7(2) . . . . ?
C041 B1 C011 C016 -140.2(2) . . . . ?
C016 C011 C012 C013 0.6(3) . . . . ?
B1 C011 C012 C013 175.8(2) . . . . ?
C011 C012 C013 C014 0.9(4) . . . . ?
C011 C012 C013 C017 -177.3(3) . . . . ?
C012 C013 C014 C015 -1.0(4) . . . . ?
C017 C013 C014 C015 177.1(3) . . . . ?
C013 C014 C015 C016 -0.3(4) . . . . ?
C013 C014 C015 C018 177.9(3) . . . . ?
C012 C011 C016 C015 -2.0(3) . . . . ?
B1 C011 C016 C015 -176.7(2) . . . . ?
C014 C015 C016 C011 1.9(4) . . . . ?
C018 C015 C016 C011 -176.3(2) . . . . ?
C014 C013 C017 F176 12.1(9) . . . . ?
C012 C013 C017 F176 -169.8(8) . . . . ?
C014 C013 C017 F172 165.2(5) . . . . ?
C012 C013 C017 F172 -16.6(6) . . . . ?
C014 C013 C017 F173 30.5(7) . . . . ?
C012 C013 C017 F173 -151.3(5) . . . . ?
C014 C013 C017 F174 -139.7(7) . . . . ?
C012 C013 C017 F174 38.4(7) . . . . ?
C014 C013 C017 F171 -79.3(4) . . . . ?
C012 C013 C017 F171 98.8(4) . . . . ?
C014 C013 C017 F175 122.7(5) . . . . ?
C012 C013 C017 F175 -59.2(5) . . . . ?
C014 C015 C018 F185 143.4(9) . . . . ?
C016 C015 C018 F185 -38.4(10) . . . . ?
C014 C015 C018 F184 -90.6(10) . . . . ?
C016 C015 C018 F184 87.6(10) . . . . ?
C014 C015 C018 F183 62.8(10) . . . . ?
C016 C015 C018 F183 -119.0(10) . . . . ?
C014 C015 C018 F181 -60.3(8) . . . . ?
C016 C015 C018 F181 117.9(7) . . . . ?
C014 C015 C018 F186 25.6(8) . . . . ?
C016 C015 C018 F186 -156.2(8) . . . . ?
C014 C015 C018 F182 -179.1(8) . . . . ?
C016 C015 C018 F182 -0.9(8) . . . . ?
C011 B1 C021 C022 -34.6(3) . . . . ?
C031 B1 C021 C022 -152.2(2) . . . . ?
C041 B1 C021 C022 86.0(2) . . . . ?
C011 B1 C021 C026 152.5(2) . . . . ?
C031 B1 C021 C026 34.9(3) . . . . ?
C041 B1 C021 C026 -86.9(2) . . . . ?
C026 C021 C022 C023 -2.2(3) . . . . ?
B1 C021 C022 C023 -175.5(2) . . . . ?
C021 C022 C023 C024 1.1(4) . . . . ?
C021 C022 C023 C027 -178.7(3) . . . . ?
C022 C023 C024 C025 0.8(4) . . . . ?
C027 C023 C024 C025 -179.4(3) . . . . ?
C023 C024 C025 C026 -1.4(4) . . . . ?
C023 C024 C025 C028 -179.5(3) . . . . ?
C024 C025 C026 C021 0.2(4) . . . . ?
C028 C025 C026 C021 178.3(2) . . . . ?
C022 C021 C026 C025 1.6(3) . . . . ?
B1 C021 C026 C025 174.9(2) . . . . ?
C024 C023 C027 F272 -80.7(6) . . . . ?
C022 C023 C027 F272 99.1(5) . . . . ?
C024 C023 C027 F276 113.1(6) . . . . ?
C022 C023 C027 F276 -67.1(6) . . . . ?
C024 C023 C027 F274 -26.7(7) . . . . ?
C022 C023 C027 F274 153.1(5) . . . . ?
C024 C023 C027 F273 144.5(6) . . . . ?
C022 C023 C027 F273 -35.7(6) . . . . ?
C024 C023 C027 F271 33.5(5) . . . . ?
C022 C023 C027 F271 -146.7(4) . . . . ?
C024 C023 C027 F275 -136.7(4) . . . . ?
C022 C023 C027 F275 43.1(5) . . . . ?
C024 C025 C028 F283 89.5(4) . . . . ?
C026 C025 C028 F283 -88.6(4) . . . . ?
C024 C025 C028 F281 -30.9(4) . . . . ?
C026 C025 C028 F281 150.9(3) . . . . ?
C024 C025 C028 F282 -150.2(3) . . . . ?
C026 C025 C028 F282 31.6(4) . . . . ?
C021 B1 C031 C036 -154.9(2) . . . . ?
C011 B1 C031 C036 81.2(2) . . . . ?
C041 B1 C031 C036 -37.3(3) . . . . ?
C021 B1 C031 C032 32.5(3) . . . . ?
C011 B1 C031 C032 -91.4(2) . . . . ?
C041 B1 C031 C032 150.0(2) . . . . ?
C036 C031 C032 C033 1.6(3) . . . . ?
B1 C031 C032 C033 174.6(2) . . . . ?
C031 C032 C033 C034 -2.6(3) . . . . ?
C031 C032 C033 C037 174.8(2) . . . . ?
C032 C033 C034 C035 1.1(3) . . . . ?
C037 C033 C034 C035 -176.4(2) . . . . ?
C033 C034 C035 C036 1.4(3) . . . . ?
C033 C034 C035 C038 -179.2(2) . . . . ?
C034 C035 C036 C031 -2.5(3) . . . . ?
C038 C035 C036 C031 178.1(2) . . . . ?
C032 C031 C036 C035 1.0(3) . . . . ?
B1 C031 C036 C035 -172.1(2) . . . . ?
C034 C033 C037 F371 -24.3(3) . . . . ?
C032 C033 C037 F371 158.2(2) . . . . ?
C034 C033 C037 F372 -144.3(2) . . . . ?
C032 C033 C037 F372 38.2(3) . . . . ?
C034 C033 C037 F373 96.3(3) . . . . ?
C032 C033 C037 F373 -81.2(3) . . . . ?
C034 C035 C038 F382 -105.2(3) . . . . ?
C036 C035 C038 F382 74.1(3) . . . . ?
C034 C035 C038 F383 135.5(2) . . . . ?
C036 C035 C038 F383 -45.2(3) . . . . ?
C034 C035 C038 F381 16.9(3) . . . . ?
C036 C035 C038 F381 -163.8(2) . . . . ?
C021 B1 C041 C042 81.3(2) . . . . ?
C011 B1 C041 C042 -155.0(2) . . . . ?
C031 B1 C041 C042 -40.1(3) . . . . ?
C021 B1 C041 C046 -92.8(2) . . . . ?
C011 B1 C041 C046 30.9(3) . . . . ?
C031 B1 C041 C046 145.8(2) . . . . ?
C046 C041 C042 C043 0.2(3) . . . . ?
B1 C041 C042 C043 -174.2(2) . . . . ?
C041 C042 C043 C044 -1.1(4) . . . . ?
C041 C042 C043 C047 -179.9(2) . . . . ?
C042 C043 C044 C045 1.2(4) . . . . ?
C047 C043 C044 C045 180.0(2) . . . . ?
C043 C044 C045 C046 -0.3(4) . . . . ?
C043 C044 C045 C048 178.1(2) . . . . ?
C044 C045 C046 C041 -0.6(4) . . . . ?
C048 C045 C046 C041 -179.0(2) . . . . ?
C042 C041 C046 C045 0.6(3) . . . . ?
B1 C041 C046 C045 175.0(2) . . . . ?
C044 C043 C047 F473 142.7(3) . . . . ?
C042 C043 C047 F473 -38.4(3) . . . . ?
C044 C043 C047 F472 -98.1(3) . . . . ?
C042 C043 C047 F472 80.7(3) . . . . ?
C044 C043 C047 F471 19.8(4) . . . . ?
C042 C043 C047 F471 -161.4(2) . . . . ?
C044 C045 C048 F482 -106.8(3) . . . . ?
C046 C045 C048 F482 71.6(3) . . . . ?
C044 C045 C048 F481 16.0(4) . . . . ?
C046 C045 C048 F481 -165.5(3) . . . . ?
C044 C045 C048 F483 135.8(3) . . . . ?
C046 C045 C048 F483 -45.8(4) . . . . ?

_refine_diff_density_max         4.685
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_jk607
_database_code_depnum_ccdc_archive 'CCDC 1975193'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT971_jk607               
;
PROBLEM: Check Calcd Resid. Dens.  1.06A   From Pt1             3.66 eA-3  
RESPONSE: There is residual electron density close to heavy 
atom Pt1 probably because of Fourier truncation ripples.
;
_vrf_PLAT973_jk607               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       2.09 eA-3  
RESPONSE: There is residual electron density close to heavy 
atom Pt1 probably because of Fourier truncation ripples.
;
_vrf_PLAT972_jk607               
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Pt1            -3.31 eA-3  
RESPONSE: There is residual electron density close to heavy 
atom Pt1 probably because of Fourier truncation ripples.
;
# end Validation Reply 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H39 Cu F6 N4 O P Pt 1+, C32 H12 B F24 1-'
_chemical_formula_sum            'C65 H51 B Cu F30 N4 O P Pt'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into a THF solution at -30 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      90(2)
_chemical_formula_weight         1774.51

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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'

_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.
;

_cell_length_a                   20.7797(2)
_cell_length_b                   19.37993(18)
_cell_length_c                   17.2379(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.4400(13)
_cell_angle_gamma                90
_cell_volume                     6691.33(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    66002
_cell_measurement_theta_min      2.2890
_cell_measurement_theta_max      32.3130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             3496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    2.560
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149456
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         30.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19569
_reflns_number_gt                15814
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+10.9942P] 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         19569
_refine_ls_number_parameters     995
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.75576(2) 0.24598(2) 0.53355(2) 0.01766(4) Uani 1 1 d . . . . .
Cu1 Cu 0.68289(2) 0.32535(2) 0.61397(2) 0.02138(8) Uani 1 1 d . . . . .
P1 P 0.85706(3) 0.19728(4) 0.56108(5) 0.01811(14) Uani 1 1 d . . . . .
O1 O 0.84665(10) 0.12916(10) 0.61725(12) 0.0201(4) Uani 1 1 d . . . . .
N11 N 0.67037(13) 0.24135(12) 0.67954(16) 0.0204(5) Uani 1 1 d . . . . .
N12 N 0.75248(11) 0.18156(11) 0.63764(14) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.61463(13) 0.36839(13) 0.68620(16) 0.0254(5) Uani 1 1 d . . . . .
N3 N 0.73423(13) 0.41052(13) 0.65728(17) 0.0266(5) Uani 1 1 d . . . . .
C1 C 0.76428(17) 0.30144(19) 0.4360(2) 0.0322(7) Uani 1 1 d . . . . .
H1A H 0.733727 0.282627 0.387110 0.048 Uiso 1 1 calc R U . . .
H1B H 0.810252 0.298488 0.431530 0.048 Uiso 1 1 calc R U . . .
H1C H 0.752955 0.349808 0.442424 0.048 Uiso 1 1 calc R U . . .
C01 C 0.65554(13) 0.27462(15) 0.50248(17) 0.0198(5) Uani 1 1 d . . . . .
C02 C 0.63034(14) 0.34079(15) 0.47747(18) 0.0213(5) Uani 1 1 d . . . . .
H02 H 0.660567 0.377120 0.475525 0.026 Uiso 1 1 calc R U . . .
C03 C 0.56118(15) 0.35418(15) 0.45528(18) 0.0226(6) Uani 1 1 d . . . . .
C04 C 0.51568(15) 0.30358(16) 0.4581(2) 0.0264(6) Uani 1 1 d . . . . .
H04 H 0.469223 0.313406 0.444143 0.032 Uiso 1 1 calc R U . . .
C05 C 0.53929(16) 0.23705(16) 0.4819(2) 0.0250(6) Uani 1 1 d . . . . .
C06 C 0.60690(14) 0.22275(15) 0.50339(19) 0.0222(6) Uani 1 1 d . . . . .
H06 H 0.621425 0.177155 0.519220 0.027 Uiso 1 1 calc R U . . .
C07 C 0.53689(16) 0.42423(16) 0.4257(2) 0.0270(6) Uani 1 1 d . . . . .
F71 F 0.47931(10) 0.44020(10) 0.44183(13) 0.0368(5) Uani 1 1 d . . . . .
F72 F 0.52606(10) 0.42876(10) 0.34524(12) 0.0324(4) Uani 1 1 d . . . . .
F73 F 0.58065(11) 0.47419(10) 0.45764(14) 0.0387(5) Uani 1 1 d . . . . .
C08 C 0.49101(17) 0.18218(17) 0.4933(2) 0.0346(8) Uani 1 1 d . . . . .
F81 F 0.43104(10) 0.18900(11) 0.44088(16) 0.0459(6) Uani 1 1 d . . . . .
F82 F 0.48094(15) 0.18533(16) 0.56676(17) 0.0629(8) Uani 1 1 d . . . . .
F83 F 0.51237(11) 0.11854(11) 0.48455(18) 0.0517(7) Uani 1 1 d . . . . .
C11 C 0.58248(17) 0.30940(17) 0.7128(2) 0.0298(7) Uani 1 1 d . . . . .
H11A H 0.538002 0.302310 0.674828 0.036 Uiso 1 1 calc R U . . .
H11B H 0.575689 0.319751 0.766355 0.036 Uiso 1 1 calc R U . . .
C12 C 0.62270(16) 0.24332(15) 0.7183(2) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.60718(15) 0.18678(16) 0.7609(2) 0.0255(6) Uani 1 1 d . . . . .
H13 H 0.571228 0.189222 0.785191 0.031 Uiso 1 1 calc R U . . .
C14 C 0.64456(15) 0.12835(16) 0.76673(19) 0.0242(6) Uani 1 1 d . . . . .
H14 H 0.635592 0.090003 0.796553 0.029 Uiso 1 1 calc R U . . .
C15 C 0.69677(14) 0.12479(14) 0.72834(17) 0.0192(5) Uani 1 1 d . . . . .
C16 C 0.74097(14) 0.06832(15) 0.73593(19) 0.0214(5) Uani 1 1 d . . . . .
H16 H 0.735400 0.028755 0.766028 0.026 Uiso 1 1 calc R U . . .
C17 C 0.79141(14) 0.07117(14) 0.69981(18) 0.0211(5) Uani 1 1 d . . . . .
H17 H 0.823426 0.035121 0.706858 0.025 Uiso 1 1 calc R U . . .
C18 C 0.79524(14) 0.12933(14) 0.65120(17) 0.0191(5) Uani 1 1 d . . . . .
C19 C 0.70630(13) 0.18216(14) 0.68247(17) 0.0188(5) Uani 1 1 d . . . . .
C21 C 0.56651(18) 0.42258(18) 0.6498(2) 0.0340(8) Uani 1 1 d . . . . .
H21A H 0.589585 0.459438 0.628980 0.051 Uiso 1 1 calc R U . . .
H21B H 0.546351 0.441522 0.690533 0.051 Uiso 1 1 calc R U . . .
H21C H 0.531515 0.402880 0.605558 0.051 Uiso 1 1 calc R U . . .
C31 C 0.66818(19) 0.39749(17) 0.7523(2) 0.0311(7) Uani 1 1 d . . . . .
H31A H 0.692960 0.359598 0.785857 0.037 Uiso 1 1 calc R U . . .
H31B H 0.648346 0.426912 0.786857 0.037 Uiso 1 1 calc R U . . .
C32 C 0.71545(19) 0.43969(16) 0.7189(2) 0.0305(7) Uani 1 1 d . . . . .
C33 C 0.7400(2) 0.50362(19) 0.7497(2) 0.0449(10) Uani 1 1 d . . . . .
H33 H 0.726312 0.523515 0.793079 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7844(3) 0.5379(2) 0.7163(3) 0.0539(12) Uani 1 1 d . . . . .
H34 H 0.801535 0.581631 0.736550 0.065 Uiso 1 1 calc R U . . .
C35 C 0.8036(2) 0.50823(19) 0.6537(3) 0.0434(9) Uani 1 1 d . . . . .
H35 H 0.834235 0.531036 0.630098 0.052 Uiso 1 1 calc R U . . .
C36 C 0.77742(17) 0.44425(17) 0.6254(2) 0.0334(7) Uani 1 1 d . . . . .
H36 H 0.790580 0.423672 0.582027 0.040 Uiso 1 1 calc R U . . .
C41 C 0.92661(15) 0.24435(15) 0.6309(2) 0.0225(6) Uani 1 1 d . . . . .
C42 C 0.90234(17) 0.26102(17) 0.7060(2) 0.0269(6) Uani 1 1 d . . . . .
H42A H 0.859675 0.285652 0.689632 0.040 Uiso 1 1 calc R U . . .
H42B H 0.935494 0.290000 0.742839 0.040 Uiso 1 1 calc R U . . .
H42C H 0.896449 0.218000 0.733185 0.040 Uiso 1 1 calc R U . . .
C43 C 0.93654(18) 0.31307(17) 0.5901(2) 0.0326(7) Uani 1 1 d . . . . .
H43A H 0.952432 0.303470 0.542499 0.049 Uiso 1 1 calc R U . . .
H43B H 0.969523 0.341408 0.628017 0.049 Uiso 1 1 calc R U . . .
H43C H 0.893975 0.337888 0.573818 0.049 Uiso 1 1 calc R U . . .
C44 C 0.99210(15) 0.20425(19) 0.6575(2) 0.0320(7) Uani 1 1 d . . . . .
H44A H 0.984194 0.160215 0.681378 0.048 Uiso 1 1 calc R U . . .
H44B H 1.024751 0.231310 0.697443 0.048 Uiso 1 1 calc R U . . .
H44C H 1.009373 0.195498 0.610786 0.048 Uiso 1 1 calc R U . . .
C51 C 0.88294(15) 0.14811(16) 0.48148(19) 0.0245(6) Uani 1 1 d . . . . .
C52 C 0.92613(18) 0.08437(17) 0.5142(2) 0.0316(7) Uani 1 1 d . . . . .
H52A H 0.966986 0.099090 0.553804 0.047 Uiso 1 1 calc R U . . .
H52B H 0.937851 0.060538 0.469659 0.047 Uiso 1 1 calc R U . . .
H52C H 0.900986 0.052985 0.539755 0.047 Uiso 1 1 calc R U . . .
C53 C 0.92074(16) 0.19552(18) 0.4366(2) 0.0285(6) Uani 1 1 d . . . . .
H53A H 0.894631 0.237534 0.419272 0.043 Uiso 1 1 calc R U . . .
H53B H 0.927371 0.171300 0.389446 0.043 Uiso 1 1 calc R U . . .
H53C H 0.964217 0.207828 0.472682 0.043 Uiso 1 1 calc R U . . .
C54 C 0.81831(18) 0.1231(2) 0.4224(2) 0.0353(8) Uani 1 1 d . . . . .
H54A H 0.794246 0.092725 0.450493 0.053 Uiso 1 1 calc R U . . .
H54B H 0.829118 0.097638 0.378339 0.053 Uiso 1 1 calc R U . . .
H54C H 0.790247 0.162886 0.400473 0.053 Uiso 1 1 calc R U . . .
B1 B 0.77838(15) 0.67101(15) 0.20565(19) 0.0165(5) Uani 1 1 d . . . . .
C011 C 0.76198(13) 0.72640(14) 0.26994(17) 0.0171(5) Uani 1 1 d . . . . .
C012 C 0.81223(15) 0.75498(13) 0.33293(18) 0.0173(5) Uani 1 1 d . . . . .
H012 H 0.856079 0.736411 0.344620 0.021 Uiso 1 1 calc R U . . .
C013 C 0.79926(14) 0.81003(14) 0.37874(17) 0.0185(5) Uani 1 1 d . . . . .
C014 C 0.73554(14) 0.83745(14) 0.36565(19) 0.0226(6) Uani 1 1 d . . . . .
H014 H 0.726519 0.873764 0.398262 0.027 Uiso 1 1 calc R U . . .
C015 C 0.68523(14) 0.80986(15) 0.3030(2) 0.0235(6) Uani 1 1 d . . . . .
C016 C 0.69820(15) 0.75650(14) 0.2556(2) 0.0213(6) Uani 1 1 d . . . . .
H016 H 0.663118 0.739844 0.212350 0.026 Uiso 1 1 calc R U . . .
C017 C 0.85546(15) 0.84498(15) 0.43843(18) 0.0213(5) Uani 1 1 d . . . . .
F171 F 0.83627(10) 0.87768(11) 0.49696(12) 0.0360(5) Uani 1 1 d . . . . .
F172 F 0.88513(10) 0.89323(10) 0.40282(12) 0.0310(4) Uani 1 1 d . . . . .
F173 F 0.90457(9) 0.80144(9) 0.47500(11) 0.0272(4) Uani 1 1 d . . . . .
C018 C 0.61642(17) 0.84059(19) 0.2825(3) 0.0380(8) Uani 1 1 d D U . . .
F181 F 0.60563(16) 0.8843(3) 0.3347(3) 0.0574(14) Uani 0.796(12) 1 d D U P A 1
F182 F 0.5691(3) 0.7921(3) 0.2732(4) 0.0499(13) Uani 0.796(12) 1 d D U P A 1
F183 F 0.6036(2) 0.8736(3) 0.2106(3) 0.0655(14) Uani 0.796(12) 1 d D U P A 1
F184 F 0.6040(9) 0.8563(12) 0.3544(8) 0.0655(14) Uani 0.204(12) 1 d D U P A 2
F185 F 0.5687(10) 0.8020(11) 0.2401(14) 0.055(5) Uani 0.204(12) 1 d D U P A 2
F186 F 0.6139(7) 0.9029(7) 0.2512(14) 0.060(4) Uani 0.204(12) 1 d D U P A 2
C021 C 0.79089(13) 0.72347(14) 0.13642(17) 0.0172(5) Uani 1 1 d . . . . .
C022 C 0.73680(15) 0.75027(13) 0.07723(18) 0.0190(5) Uani 1 1 d . . . . .
H022 H 0.693626 0.731416 0.071778 0.023 Uiso 1 1 calc R U . . .
C023 C 0.74417(15) 0.80363(15) 0.02610(17) 0.0217(6) Uani 1 1 d . . . . .
C024 C 0.80665(15) 0.83058(14) 0.02937(18) 0.0226(6) Uani 1 1 d . . . . .
H024 H 0.812002 0.866054 -0.006437 0.027 Uiso 1 1 calc R U . . .
C025 C 0.86133(14) 0.80390(14) 0.08691(18) 0.0196(5) Uani 1 1 d . . . . .
C026 C 0.85343(15) 0.75297(13) 0.14022(18) 0.0173(5) Uani 1 1 d . . . . .
H026 H 0.891440 0.737599 0.180492 0.021 Uiso 1 1 calc R U . . .
C027 C 0.68299(17) 0.83463(18) -0.0300(2) 0.0293(7) Uani 1 1 d . . . . .
F271 F 0.69647(12) 0.87237(16) -0.08768(15) 0.0579(7) Uani 1 1 d . . . . .
F272 F 0.65005(13) 0.87481(15) 0.00851(15) 0.0593(7) Uani 1 1 d . . . . .
F273 F 0.63900(13) 0.78729(14) -0.06691(17) 0.0600(7) Uani 1 1 d . . . . .
C028 C 0.92936(16) 0.83229(15) 0.0917(2) 0.0261(6) Uani 1 1 d . . . . .
F281 F 0.93889(10) 0.84479(11) 0.01891(13) 0.0367(5) Uani 1 1 d . . . . .
F282 F 0.97846(9) 0.79030(11) 0.13004(14) 0.0373(5) Uani 1 1 d . . . . .
F283 F 0.94003(10) 0.89311(10) 0.13150(14) 0.0382(5) Uani 1 1 d . . . . .
C031 C 0.84087(13) 0.62034(13) 0.24736(17) 0.0180(5) Uani 1 1 d . . . . .
C032 C 0.89222(14) 0.60186(14) 0.21250(18) 0.0195(5) Uani 1 1 d . . . . .
H032 H 0.893786 0.622989 0.163301 0.023 Uiso 1 1 calc R U . . .
C033 C 0.94115(14) 0.55343(14) 0.24768(19) 0.0220(6) Uani 1 1 d . . . . .
C034 C 0.93966(15) 0.51956(15) 0.31774(19) 0.0247(6) Uani 1 1 d . . . . .
H034 H 0.972945 0.486638 0.341532 0.030 Uiso 1 1 calc R U . . .
C035 C 0.88813(16) 0.53495(14) 0.35253(18) 0.0237(6) Uani 1 1 d . . . . .
C036 C 0.84066(15) 0.58509(14) 0.31870(18) 0.0205(5) Uani 1 1 d . . . . .
H036 H 0.806994 0.595799 0.344795 0.025 Uiso 1 1 calc R U . . .
C037 C 0.99664(16) 0.53818(16) 0.2093(2) 0.0300(7) Uani 1 1 d . . . . .
F371 F 1.05245(12) 0.57204(16) 0.2442(2) 0.0719(10) Uani 1 1 d . . . . .
F372 F 0.98223(13) 0.55569(14) 0.13171(16) 0.0544(7) Uani 1 1 d . . . . .
F373 F 1.01245(12) 0.47146(10) 0.21179(15) 0.0442(6) Uani 1 1 d . . . . .
C038 C 0.8826(2) 0.49365(17) 0.4242(2) 0.0338(7) Uani 1 1 d D U . . .
F381 F 0.8810(7) 0.4271(4) 0.4084(9) 0.042(2) Uani 0.60(2) 1 d D U P B 1
F382 F 0.8346(6) 0.5116(5) 0.4534(6) 0.055(3) Uani 0.60(2) 1 d D U P B 1
F383 F 0.9411(6) 0.5017(4) 0.4861(4) 0.057(2) Uani 0.60(2) 1 d D U P B 1
F384 F 0.9006(10) 0.4282(6) 0.4239(13) 0.043(3) Uani 0.40(2) 1 d D U P B 2
F385 F 0.8141(4) 0.4870(7) 0.4254(8) 0.046(2) Uani 0.40(2) 1 d D U P B 2
F386 F 0.9088(8) 0.5196(5) 0.4948(4) 0.044(3) Uani 0.40(2) 1 d D U P B 2
C041 C 0.71626(13) 0.61837(14) 0.16744(17) 0.0186(5) Uani 1 1 d . . . . .
C042 C 0.71356(14) 0.58238(14) 0.09600(18) 0.0195(5) Uani 1 1 d . . . . .
H042 H 0.747048 0.590813 0.068891 0.023 Uiso 1 1 calc R U . . .
C043 C 0.66346(14) 0.53469(14) 0.06345(17) 0.0191(5) Uani 1 1 d . . . . .
C044 C 0.61286(14) 0.52153(14) 0.10051(19) 0.0223(6) Uani 1 1 d . . . . .
H044 H 0.578009 0.489859 0.077928 0.027 Uiso 1 1 calc R U . . .
C045 C 0.61502(14) 0.55607(15) 0.17119(19) 0.0223(6) Uani 1 1 d . . . . .
C046 C 0.66600(14) 0.60258(14) 0.20471(18) 0.0205(5) Uani 1 1 d . . . . .
H046 H 0.666616 0.624205 0.254360 0.025 Uiso 1 1 calc R U . . .
C047 C 0.66411(15) 0.49348(15) -0.00966(18) 0.0232(6) Uani 1 1 d . . . . .
F471 F 0.68271(11) 0.42749(9) 0.00898(12) 0.0315(4) Uani 1 1 d . . . . .
F472 F 0.70732(11) 0.51763(9) -0.04887(12) 0.0317(4) Uani 1 1 d . . . . .
F473 F 0.60457(11) 0.49035(12) -0.06306(13) 0.0404(5) Uani 1 1 d . . . . .
C048 C 0.56021(16) 0.54679(17) 0.2123(2) 0.0296(7) Uani 1 1 d . . . . .
F481 F 0.52390(10) 0.49003(12) 0.18905(13) 0.0380(5) Uani 1 1 d . . . . .
F482 F 0.51676(13) 0.59988(13) 0.19678(18) 0.0577(7) Uani 1 1 d . . . . .
F483 F 0.58405(11) 0.54317(13) 0.29216(13) 0.0438(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.043(3) . ?
Pt1 C01 2.083(3) . ?
Pt1 N12 2.202(2) . ?
Pt1 P1 2.2396(7) . ?
Pt1 Cu1 2.7745(4) . ?
Cu1 N3 1.999(3) . ?
Cu1 N11 2.038(2) . ?
Cu1 C01 2.098(3) . ?
Cu1 N2 2.280(3) . ?
Cu1 C02 2.335(3) . ?
P1 O1 1.685(2) . ?
P1 C41 1.856(3) . ?
P1 C51 1.864(3) . ?
O1 C18 1.348(3) . ?
N11 C12 1.335(4) . ?
N11 C19 1.362(3) . ?
N12 C18 1.326(3) . ?
N12 C19 1.383(4) . ?
N2 C11 1.459(4) . ?
N2 C21 1.471(4) . ?
N2 C31 1.476(4) . ?
N3 C36 1.340(4) . ?
N3 C32 1.350(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01 C02 1.409(4) . ?
C01 C06 1.429(4) . ?
C02 C03 1.409(4) . ?
C02 H02 0.9500 . ?
C03 C04 1.372(4) . ?
C03 C07 1.490(4) . ?
C04 C05 1.401(4) . ?
C04 H04 0.9500 . ?
C05 C06 1.382(4) . ?
C05 C08 1.510(5) . ?
C06 H06 0.9500 . ?
C07 F71 1.335(4) . ?
C07 F73 1.342(4) . ?
C07 F72 1.348(4) . ?
C08 F83 1.333(4) . ?
C08 F81 1.337(4) . ?
C08 F82 1.339(5) . ?
C11 C12 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.403(4) . ?
C13 C14 1.362(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(4) . ?
C14 H14 0.9500 . ?
C15 C19 1.408(4) . ?
C15 C16 1.412(4) . ?
C16 C17 1.355(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(4) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.505(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.390(5) . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C44 1.528(4) . ?
C41 C42 1.543(4) . ?
C41 C43 1.546(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C54 1.532(5) . ?
C51 C52 1.542(4) . ?
C51 C53 1.544(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B1 C031 1.634(4) . ?
B1 C041 1.640(4) . ?
B1 C021 1.640(4) . ?
B1 C011 1.642(4) . ?
C011 C012 1.404(4) . ?
C011 C016 1.408(4) . ?
C012 C013 1.396(4) . ?
C012 H012 0.9500 . ?
C013 C014 1.388(4) . ?
C013 C017 1.497(4) . ?
C014 C015 1.394(4) . ?
C014 H014 0.9500 . ?
C015 C016 1.388(4) . ?
C015 C018 1.502(4) . ?
C016 H016 0.9500 . ?
C017 F171 1.339(3) . ?
C017 F173 1.345(3) . ?
C017 F172 1.354(3) . ?
C018 F181 1.298(5) . ?
C018 F185 1.301(14) . ?
C018 F186 1.319(12) . ?
C018 F182 1.339(5) . ?
C018 F183 1.356(6) . ?
C018 F184 1.365(14) . ?
C021 C022 1.401(4) . ?
C021 C026 1.405(4) . ?
C022 C023 1.393(4) . ?
C022 H022 0.9500 . ?
C023 C024 1.387(4) . ?
C023 C027 1.503(4) . ?
C024 C025 1.394(4) . ?
C024 H024 0.9500 . ?
C025 C026 1.388(4) . ?
C025 C028 1.499(4) . ?
C026 H026 0.9500 . ?
C027 F271 1.323(4) . ?
C027 F272 1.326(4) . ?
C027 F273 1.331(4) . ?
C028 F282 1.334(4) . ?
C028 F281 1.344(4) . ?
C028 F283 1.352(3) . ?
C031 C032 1.403(4) . ?
C031 C036 1.408(4) . ?
C032 C033 1.398(4) . ?
C032 H032 0.9500 . ?
C033 C034 1.382(4) . ?
C033 C037 1.504(4) . ?
C034 C035 1.392(4) . ?
C034 H034 0.9500 . ?
C035 C036 1.397(4) . ?
C035 C038 1.502(4) . ?
C036 H036 0.9500 . ?
C037 F371 1.329(4) . ?
C037 F373 1.332(3) . ?
C037 F372 1.334(4) . ?
C038 F382 1.280(7) . ?
C038 F386 1.295(7) . ?
C038 F381 1.317(8) . ?
C038 F384 1.322(11) . ?
C038 F383 1.396(7) . ?
C038 F385 1.436(8) . ?
C041 C046 1.398(4) . ?
C041 C042 1.403(4) . ?
C042 C043 1.393(4) . ?
C042 H042 0.9500 . ?
C043 C044 1.392(4) . ?
C043 C047 1.495(4) . ?
C044 C045 1.380(4) . ?
C044 H044 0.9500 . ?
C045 C046 1.394(4) . ?
C045 C048 1.503(4) . ?
C046 H046 0.9500 . ?
C047 F473 1.332(4) . ?
C047 F472 1.344(4) . ?
C047 F471 1.350(3) . ?
C048 F481 1.334(4) . ?
C048 F483 1.336(4) . ?
C048 F482 1.348(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C01 87.02(12) . . ?
C1 Pt1 N12 175.90(11) . . ?
C01 Pt1 N12 96.60(10) . . ?
C1 Pt1 P1 96.52(9) . . ?
C01 Pt1 P1 170.37(8) . . ?
N12 Pt1 P1 79.61(6) . . ?
C1 Pt1 Cu1 107.35(10) . . ?
C01 Pt1 Cu1 48.66(8) . . ?
N12 Pt1 Cu1 76.57(6) . . ?
P1 Pt1 Cu1 137.30(2) . . ?
N3 Cu1 N11 125.93(11) . . ?
N3 Cu1 C01 135.77(12) . . ?
N11 Cu1 C01 95.18(11) . . ?
N3 Cu1 N2 80.89(11) . . ?
N11 Cu1 N2 78.43(10) . . ?
C01 Cu1 N2 127.99(10) . . ?
N3 Cu1 C02 109.30(11) . . ?
N11 Cu1 C02 124.54(11) . . ?
C01 Cu1 C02 36.57(10) . . ?
N2 Cu1 C02 108.15(10) . . ?
N3 Cu1 Pt1 109.66(8) . . ?
N11 Cu1 Pt1 90.09(7) . . ?
C01 Cu1 Pt1 48.19(7) . . ?
N2 Cu1 Pt1 167.76(7) . . ?
C02 Cu1 Pt1 74.84(7) . . ?
O1 P1 C41 102.08(13) . . ?
O1 P1 C51 97.40(12) . . ?
C41 P1 C51 113.68(14) . . ?
O1 P1 Pt1 101.23(7) . . ?
C41 P1 Pt1 117.13(10) . . ?
C51 P1 Pt1 119.91(10) . . ?
C18 O1 P1 119.04(18) . . ?
C12 N11 C19 118.5(2) . . ?
C12 N11 Cu1 118.45(19) . . ?
C19 N11 Cu1 122.9(2) . . ?
C18 N12 C19 116.1(2) . . ?
C18 N12 Pt1 114.32(18) . . ?
C19 N12 Pt1 128.84(18) . . ?
C11 N2 C21 112.2(3) . . ?
C11 N2 C31 111.7(3) . . ?
C21 N2 C31 110.1(3) . . ?
C11 N2 Cu1 106.80(18) . . ?
C21 N2 Cu1 118.6(2) . . ?
C31 N2 Cu1 96.36(19) . . ?
C36 N3 C32 118.9(3) . . ?
C36 N3 Cu1 126.8(2) . . ?
C32 N3 Cu1 113.7(2) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C02 C01 C06 115.9(3) . . ?
C02 C01 Pt1 125.9(2) . . ?
C06 C01 Pt1 118.1(2) . . ?
C02 C01 Cu1 80.89(18) . . ?
C06 C01 Cu1 109.8(2) . . ?
Pt1 C01 Cu1 83.16(10) . . ?
C01 C02 C03 121.3(3) . . ?
C01 C02 Cu1 62.54(16) . . ?
C03 C02 Cu1 117.8(2) . . ?
C01 C02 H02 119.3 . . ?
C03 C02 H02 119.3 . . ?
Cu1 C02 H02 89.7 . . ?
C04 C03 C02 121.4(3) . . ?
C04 C03 C07 119.3(3) . . ?
C02 C03 C07 119.2(3) . . ?
C03 C04 C05 118.5(3) . . ?
C03 C04 H04 120.8 . . ?
C05 C04 H04 120.8 . . ?
C06 C05 C04 121.0(3) . . ?
C06 C05 C08 119.1(3) . . ?
C04 C05 C08 119.5(3) . . ?
C05 C06 C01 121.8(3) . . ?
C05 C06 H06 119.1 . . ?
C01 C06 H06 119.1 . . ?
F71 C07 F73 107.1(3) . . ?
F71 C07 F72 106.6(3) . . ?
F73 C07 F72 106.5(3) . . ?
F71 C07 C03 112.4(3) . . ?
F73 C07 C03 112.7(3) . . ?
F72 C07 C03 111.1(3) . . ?
F83 C08 F81 107.1(3) . . ?
F83 C08 F82 106.8(3) . . ?
F81 C08 F82 106.4(3) . . ?
F83 C08 C05 112.6(3) . . ?
F81 C08 C05 112.0(3) . . ?
F82 C08 C05 111.5(3) . . ?
N2 C11 C12 112.9(2) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 C13 123.0(3) . . ?
N11 C12 C11 117.5(3) . . ?
C13 C12 C11 119.5(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C19 C15 C16 118.6(3) . . ?
C19 C15 C14 117.6(3) . . ?
C16 C15 C14 123.7(3) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 118.4(3) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N12 C18 O1 119.8(2) . . ?
N12 C18 C17 124.7(3) . . ?
O1 C18 C17 115.5(2) . . ?
N11 C19 N12 116.2(2) . . ?
N11 C19 C15 121.9(3) . . ?
N12 C19 C15 121.9(2) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 110.3(3) . . ?
N2 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N2 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N3 C32 C33 121.3(4) . . ?
N3 C32 C31 115.4(3) . . ?
C33 C32 C31 123.3(3) . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 118.7(4) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N3 C36 C35 122.3(4) . . ?
N3 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C44 C41 C42 108.6(3) . . ?
C44 C41 C43 111.0(3) . . ?
C42 C41 C43 108.3(3) . . ?
C44 C41 P1 115.0(2) . . ?
C42 C41 P1 106.0(2) . . ?
C43 C41 P1 107.7(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C51 C52 108.1(3) . . ?
C54 C51 C53 109.1(3) . . ?
C52 C51 C53 109.6(3) . . ?
C54 C51 P1 106.1(2) . . ?
C52 C51 P1 113.2(2) . . ?
C53 C51 P1 110.5(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C031 B1 C041 104.6(2) . . ?
C031 B1 C021 115.5(2) . . ?
C041 B1 C021 110.7(2) . . ?
C031 B1 C011 112.3(2) . . ?
C041 B1 C011 113.3(2) . . ?
C021 B1 C011 100.8(2) . . ?
C012 C011 C016 116.3(3) . . ?
C012 C011 B1 122.3(2) . . ?
C016 C011 B1 120.5(2) . . ?
C013 C012 C011 121.5(3) . . ?
C013 C012 H012 119.2 . . ?
C011 C012 H012 119.2 . . ?
C014 C013 C012 121.3(3) . . ?
C014 C013 C017 118.3(2) . . ?
C012 C013 C017 120.1(3) . . ?
C013 C014 C015 117.7(3) . . ?
C013 C014 H014 121.1 . . ?
C015 C014 H014 121.1 . . ?
C016 C015 C014 121.2(3) . . ?
C016 C015 C018 118.6(3) . . ?
C014 C015 C018 120.0(3) . . ?
C015 C016 C011 121.8(3) . . ?
C015 C016 H016 119.1 . . ?
C011 C016 H016 119.1 . . ?
F171 C017 F173 106.6(2) . . ?
F171 C017 F172 106.1(2) . . ?
F173 C017 F172 105.4(2) . . ?
F171 C017 C013 113.4(2) . . ?
F173 C017 C013 113.2(2) . . ?
F172 C017 C013 111.5(2) . . ?
F185 C018 F186 110.9(12) . . ?
F181 C018 F182 106.5(4) . . ?
F181 C018 F183 107.3(4) . . ?
F182 C018 F183 105.2(4) . . ?
F185 C018 F184 109.8(13) . . ?
F186 C018 F184 99.8(10) . . ?
F181 C018 C015 115.2(3) . . ?
F185 C018 C015 116.1(10) . . ?
F186 C018 C015 113.0(7) . . ?
F182 C018 C015 111.9(4) . . ?
F183 C018 C015 110.2(3) . . ?
F184 C018 C015 105.8(7) . . ?
C022 C021 C026 115.8(3) . . ?
C022 C021 B1 120.5(2) . . ?
C026 C021 B1 122.8(2) . . ?
C023 C022 C021 122.3(3) . . ?
C023 C022 H022 118.9 . . ?
C021 C022 H022 118.9 . . ?
C024 C023 C022 120.9(3) . . ?
C024 C023 C027 119.9(3) . . ?
C022 C023 C027 119.2(3) . . ?
C023 C024 C025 117.8(3) . . ?
C023 C024 H024 121.1 . . ?
C025 C024 H024 121.1 . . ?
C026 C025 C024 121.2(3) . . ?
C026 C025 C028 120.0(3) . . ?
C024 C025 C028 118.8(3) . . ?
C025 C026 C021 122.0(3) . . ?
C025 C026 H026 119.0 . . ?
C021 C026 H026 119.0 . . ?
F271 C027 F272 107.0(3) . . ?
F271 C027 F273 106.1(3) . . ?
F272 C027 F273 105.3(3) . . ?
F271 C027 C023 113.1(3) . . ?
F272 C027 C023 111.9(3) . . ?
F273 C027 C023 112.8(3) . . ?
F282 C028 F281 106.8(3) . . ?
F282 C028 F283 106.3(3) . . ?
F281 C028 F283 105.8(2) . . ?
F282 C028 C025 112.9(2) . . ?
F281 C028 C025 112.7(3) . . ?
F283 C028 C025 111.9(2) . . ?
C032 C031 C036 115.4(3) . . ?
C032 C031 B1 124.8(2) . . ?
C036 C031 B1 119.3(2) . . ?
C033 C032 C031 122.3(3) . . ?
C033 C032 H032 118.9 . . ?
C031 C032 H032 118.9 . . ?
C034 C033 C032 121.0(3) . . ?
C034 C033 C037 119.3(3) . . ?
C032 C033 C037 119.7(3) . . ?
C033 C034 C035 118.3(3) . . ?
C033 C034 H034 120.9 . . ?
C035 C034 H034 120.9 . . ?
C034 C035 C036 120.5(3) . . ?
C034 C035 C038 118.4(3) . . ?
C036 C035 C038 121.0(3) . . ?
C035 C036 C031 122.4(3) . . ?
C035 C036 H036 118.8 . . ?
C031 C036 H036 118.8 . . ?
F371 C037 F373 106.7(3) . . ?
F371 C037 F372 105.3(3) . . ?
F373 C037 F372 105.5(3) . . ?
F371 C037 C033 112.5(3) . . ?
F373 C037 C033 112.8(3) . . ?
F372 C037 C033 113.4(3) . . ?
F382 C038 F381 111.6(8) . . ?
F386 C038 F384 109.2(9) . . ?
F382 C038 F383 106.2(5) . . ?
F381 C038 F383 103.7(5) . . ?
F386 C038 F385 101.1(5) . . ?
F384 C038 F385 101.3(10) . . ?
F382 C038 C035 114.6(4) . . ?
F386 C038 C035 117.4(4) . . ?
F381 C038 C035 110.8(8) . . ?
F384 C038 C035 115.2(11) . . ?
F383 C038 C035 109.1(4) . . ?
F385 C038 C035 110.6(4) . . ?
C046 C041 C042 115.7(2) . . ?
C046 C041 B1 123.8(3) . . ?
C042 C041 B1 120.3(2) . . ?
C043 C042 C041 122.3(3) . . ?
C043 C042 H042 118.9 . . ?
C041 C042 H042 118.9 . . ?
C044 C043 C042 120.8(3) . . ?
C044 C043 C047 117.8(3) . . ?
C042 C043 C047 121.3(3) . . ?
C045 C044 C043 117.7(3) . . ?
C045 C044 H044 121.1 . . ?
C043 C044 H044 121.1 . . ?
C044 C045 C046 121.5(3) . . ?
C044 C045 C048 120.5(3) . . ?
C046 C045 C048 118.0(3) . . ?
C045 C046 C041 122.0(3) . . ?
C045 C046 H046 119.0 . . ?
C041 C046 H046 119.0 . . ?
F473 C047 F472 106.9(3) . . ?
F473 C047 F471 106.0(2) . . ?
F472 C047 F471 105.2(2) . . ?
F473 C047 C043 113.0(3) . . ?
F472 C047 C043 113.3(2) . . ?
F471 C047 C043 111.8(2) . . ?
F481 C048 F483 106.9(3) . . ?
F481 C048 F482 105.9(3) . . ?
F483 C048 F482 106.8(3) . . ?
F481 C048 C045 113.3(3) . . ?
F483 C048 C045 111.9(3) . . ?
F482 C048 C045 111.5(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
C41 P1 O1 C18 102.5(2) . . . . ?
C51 P1 O1 C18 -141.2(2) . . . . ?
Pt1 P1 O1 C18 -18.7(2) . . . . ?
C06 C01 C02 C03 0.3(4) . . . . ?
Pt1 C01 C02 C03 177.9(2) . . . . ?
Cu1 C01 C02 C03 -107.4(3) . . . . ?
C06 C01 C02 Cu1 107.7(3) . . . . ?
Pt1 C01 C02 Cu1 -74.6(2) . . . . ?
C01 C02 C03 C04 0.8(5) . . . . ?
Cu1 C02 C03 C04 -72.4(3) . . . . ?
C01 C02 C03 C07 -177.2(3) . . . . ?
Cu1 C02 C03 C07 109.6(3) . . . . ?
C02 C03 C04 C05 -1.4(5) . . . . ?
C07 C03 C04 C05 176.6(3) . . . . ?
C03 C04 C05 C06 1.0(5) . . . . ?
C03 C04 C05 C08 174.1(3) . . . . ?
C04 C05 C06 C01 0.1(5) . . . . ?
C08 C05 C06 C01 -173.0(3) . . . . ?
C02 C01 C06 C05 -0.7(4) . . . . ?
Pt1 C01 C06 C05 -178.6(2) . . . . ?
Cu1 C01 C06 C05 88.6(3) . . . . ?
C04 C03 C07 F71 30.9(4) . . . . ?
C02 C03 C07 F71 -151.0(3) . . . . ?
C04 C03 C07 F73 152.0(3) . . . . ?
C02 C03 C07 F73 -29.9(4) . . . . ?
C04 C03 C07 F72 -88.5(4) . . . . ?
C02 C03 C07 F72 89.6(3) . . . . ?
C06 C05 C08 F83 -31.5(5) . . . . ?
C04 C05 C08 F83 155.3(3) . . . . ?
C06 C05 C08 F81 -152.3(3) . . . . ?
C04 C05 C08 F81 34.6(5) . . . . ?
C06 C05 C08 F82 88.6(4) . . . . ?
C04 C05 C08 F82 -84.6(4) . . . . ?
C21 N2 C11 C12 156.5(3) . . . . ?
C31 N2 C11 C12 -79.2(3) . . . . ?
Cu1 N2 C11 C12 24.9(3) . . . . ?
C19 N11 C12 C13 -1.1(5) . . . . ?
Cu1 N11 C12 C13 175.9(2) . . . . ?
C19 N11 C12 C11 -178.9(3) . . . . ?
Cu1 N11 C12 C11 -1.9(4) . . . . ?
N2 C11 C12 N11 -17.5(4) . . . . ?
N2 C11 C12 C13 164.7(3) . . . . ?
N11 C12 C13 C14 3.6(5) . . . . ?
C11 C12 C13 C14 -178.6(3) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C13 C14 C15 C19 -2.3(4) . . . . ?
C13 C14 C15 C16 175.3(3) . . . . ?
C19 C15 C16 C17 0.7(4) . . . . ?
C14 C15 C16 C17 -176.9(3) . . . . ?
C15 C16 C17 C18 -4.0(4) . . . . ?
C19 N12 C18 O1 -172.2(2) . . . . ?
Pt1 N12 C18 O1 16.8(3) . . . . ?
C19 N12 C18 C17 8.2(4) . . . . ?
Pt1 N12 C18 C17 -162.9(2) . . . . ?
P1 O1 C18 N12 2.4(4) . . . . ?
P1 O1 C18 C17 -177.9(2) . . . . ?
C16 C17 C18 N12 -0.6(5) . . . . ?
C16 C17 C18 O1 179.8(3) . . . . ?
C12 N11 C19 N12 176.5(3) . . . . ?
Cu1 N11 C19 N12 -0.3(4) . . . . ?
C12 N11 C19 C15 -3.3(4) . . . . ?
Cu1 N11 C19 C15 179.9(2) . . . . ?
C18 N12 C19 N11 168.7(3) . . . . ?
Pt1 N12 C19 N11 -21.8(4) . . . . ?
C18 N12 C19 C15 -11.5(4) . . . . ?
Pt1 N12 C19 C15 158.0(2) . . . . ?
C16 C15 C19 N11 -172.8(3) . . . . ?
C14 C15 C19 N11 4.9(4) . . . . ?
C16 C15 C19 N12 7.4(4) . . . . ?
C14 C15 C19 N12 -174.8(3) . . . . ?
C11 N2 C31 C32 159.9(3) . . . . ?
C21 N2 C31 C32 -74.7(3) . . . . ?
Cu1 N2 C31 C32 48.9(3) . . . . ?
C36 N3 C32 C33 0.0(5) . . . . ?
Cu1 N3 C32 C33 -171.9(3) . . . . ?
C36 N3 C32 C31 -178.6(3) . . . . ?
Cu1 N3 C32 C31 9.5(4) . . . . ?
N2 C31 C32 N3 -45.0(4) . . . . ?
N2 C31 C32 C33 136.5(4) . . . . ?
N3 C32 C33 C34 0.0(6) . . . . ?
C31 C32 C33 C34 178.5(4) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C32 N3 C36 C35 0.0(5) . . . . ?
Cu1 N3 C36 C35 170.8(3) . . . . ?
C34 C35 C36 N3 -0.1(6) . . . . ?
O1 P1 C41 C44 61.8(3) . . . . ?
C51 P1 C41 C44 -42.0(3) . . . . ?
Pt1 P1 C41 C44 171.3(2) . . . . ?
O1 P1 C41 C42 -58.2(2) . . . . ?
C51 P1 C41 C42 -161.9(2) . . . . ?
Pt1 P1 C41 C42 51.3(2) . . . . ?
O1 P1 C41 C43 -173.9(2) . . . . ?
C51 P1 C41 C43 82.3(2) . . . . ?
Pt1 P1 C41 C43 -64.4(2) . . . . ?
O1 P1 C51 C54 82.4(2) . . . . ?
C41 P1 C51 C54 -170.9(2) . . . . ?
Pt1 P1 C51 C54 -25.1(3) . . . . ?
O1 P1 C51 C52 -36.0(2) . . . . ?
C41 P1 C51 C52 70.7(3) . . . . ?
Pt1 P1 C51 C52 -143.57(19) . . . . ?
O1 P1 C51 C53 -159.4(2) . . . . ?
C41 P1 C51 C53 -52.7(3) . . . . ?
Pt1 P1 C51 C53 93.1(2) . . . . ?
C031 B1 C011 C012 34.3(3) . . . . ?
C041 B1 C011 C012 152.5(3) . . . . ?
C021 B1 C011 C012 -89.2(3) . . . . ?
C031 B1 C011 C016 -157.0(2) . . . . ?
C041 B1 C011 C016 -38.9(3) . . . . ?
C021 B1 C011 C016 79.4(3) . . . . ?
C016 C011 C012 C013 0.2(4) . . . . ?
B1 C011 C012 C013 169.3(3) . . . . ?
C011 C012 C013 C014 2.1(4) . . . . ?
C011 C012 C013 C017 -172.4(3) . . . . ?
C012 C013 C014 C015 -2.4(4) . . . . ?
C017 C013 C014 C015 172.2(3) . . . . ?
C013 C014 C015 C016 0.4(5) . . . . ?
C013 C014 C015 C018 -175.9(3) . . . . ?
C014 C015 C016 C011 1.9(5) . . . . ?
C018 C015 C016 C011 178.3(3) . . . . ?
C012 C011 C016 C015 -2.2(4) . . . . ?
B1 C011 C016 C015 -171.5(3) . . . . ?
C014 C013 C017 F171 28.5(4) . . . . ?
C012 C013 C017 F171 -156.9(3) . . . . ?
C014 C013 C017 F173 150.1(3) . . . . ?
C012 C013 C017 F173 -35.3(4) . . . . ?
C014 C013 C017 F172 -91.2(3) . . . . ?
C012 C013 C017 F172 83.4(3) . . . . ?
C016 C015 C018 F181 172.1(5) . . . . ?
C014 C015 C018 F181 -11.5(6) . . . . ?
C016 C015 C018 F185 21.9(14) . . . . ?
C014 C015 C018 F185 -161.7(14) . . . . ?
C016 C015 C018 F186 -107.8(12) . . . . ?
C014 C015 C018 F186 68.6(13) . . . . ?
C016 C015 C018 F182 50.3(5) . . . . ?
C014 C015 C018 F182 -133.3(4) . . . . ?
C016 C015 C018 F183 -66.4(5) . . . . ?
C014 C015 C018 F183 110.0(5) . . . . ?
C016 C015 C018 F184 143.9(11) . . . . ?
C014 C015 C018 F184 -39.7(12) . . . . ?
C031 B1 C021 C022 156.6(2) . . . . ?
C041 B1 C021 C022 38.1(3) . . . . ?
C011 B1 C021 C022 -82.1(3) . . . . ?
C031 B1 C021 C026 -34.3(4) . . . . ?
C041 B1 C021 C026 -152.9(2) . . . . ?
C011 B1 C021 C026 87.0(3) . . . . ?
C026 C021 C022 C023 -1.0(4) . . . . ?
B1 C021 C022 C023 168.8(3) . . . . ?
C021 C022 C023 C024 3.0(4) . . . . ?
C021 C022 C023 C027 -173.7(3) . . . . ?
C022 C023 C024 C025 -1.8(4) . . . . ?
C027 C023 C024 C025 174.8(3) . . . . ?
C023 C024 C025 C026 -1.2(4) . . . . ?
C023 C024 C025 C028 -179.9(3) . . . . ?
C024 C025 C026 C021 3.2(4) . . . . ?
C028 C025 C026 C021 -178.1(3) . . . . ?
C022 C021 C026 C025 -2.0(4) . . . . ?
B1 C021 C026 C025 -171.6(2) . . . . ?
C024 C023 C027 F271 18.4(4) . . . . ?
C022 C023 C027 F271 -164.9(3) . . . . ?
C024 C023 C027 F272 -102.6(4) . . . . ?
C022 C023 C027 F272 74.1(4) . . . . ?
C024 C023 C027 F273 138.9(3) . . . . ?
C022 C023 C027 F273 -44.4(4) . . . . ?
C026 C025 C028 F282 20.5(4) . . . . ?
C024 C025 C028 F282 -160.7(3) . . . . ?
C026 C025 C028 F281 141.7(3) . . . . ?
C024 C025 C028 F281 -39.6(4) . . . . ?
C026 C025 C028 F283 -99.3(3) . . . . ?
C024 C025 C028 F283 79.4(4) . . . . ?
C041 B1 C031 C032 99.6(3) . . . . ?
C021 B1 C031 C032 -22.3(4) . . . . ?
C011 B1 C031 C032 -137.2(3) . . . . ?
C041 B1 C031 C036 -72.1(3) . . . . ?
C021 B1 C031 C036 165.9(2) . . . . ?
C011 B1 C031 C036 51.1(3) . . . . ?
C036 C031 C032 C033 -2.1(4) . . . . ?
B1 C031 C032 C033 -174.1(3) . . . . ?
C031 C032 C033 C034 2.3(4) . . . . ?
C031 C032 C033 C037 -177.3(3) . . . . ?
C032 C033 C034 C035 0.0(4) . . . . ?
C037 C033 C034 C035 179.5(3) . . . . ?
C033 C034 C035 C036 -2.2(4) . . . . ?
C033 C034 C035 C038 174.4(3) . . . . ?
C034 C035 C036 C031 2.3(4) . . . . ?
C038 C035 C036 C031 -174.1(3) . . . . ?
C032 C031 C036 C035 -0.2(4) . . . . ?
B1 C031 C036 C035 172.3(3) . . . . ?
C034 C033 C037 F371 -80.8(4) . . . . ?
C032 C033 C037 F371 98.7(4) . . . . ?
C034 C033 C037 F373 39.9(4) . . . . ?
C032 C033 C037 F373 -140.6(3) . . . . ?
C034 C033 C037 F372 159.8(3) . . . . ?
C032 C033 C037 F372 -20.7(4) . . . . ?
C034 C035 C038 F382 179.0(8) . . . . ?
C036 C035 C038 F382 -4.5(9) . . . . ?
C034 C035 C038 F386 96.6(9) . . . . ?
C036 C035 C038 F386 -86.8(9) . . . . ?
C034 C035 C038 F381 -53.6(7) . . . . ?
C036 C035 C038 F381 123.0(7) . . . . ?
C034 C035 C038 F384 -34.1(10) . . . . ?
C036 C035 C038 F384 142.5(10) . . . . ?
C034 C035 C038 F383 60.0(6) . . . . ?
C036 C035 C038 F383 -123.5(6) . . . . ?
C034 C035 C038 F385 -148.2(8) . . . . ?
C036 C035 C038 F385 28.4(8) . . . . ?
C031 B1 C041 C046 99.3(3) . . . . ?
C021 B1 C041 C046 -135.6(3) . . . . ?
C011 B1 C041 C046 -23.3(4) . . . . ?
C031 B1 C041 C042 -76.3(3) . . . . ?
C021 B1 C041 C042 48.8(3) . . . . ?
C011 B1 C041 C042 161.2(2) . . . . ?
C046 C041 C042 C043 1.0(4) . . . . ?
B1 C041 C042 C043 176.9(2) . . . . ?
C041 C042 C043 C044 1.0(4) . . . . ?
C041 C042 C043 C047 -175.8(3) . . . . ?
C042 C043 C044 C045 -1.5(4) . . . . ?
C047 C043 C044 C045 175.5(3) . . . . ?
C043 C044 C045 C046 0.0(4) . . . . ?
C043 C044 C045 C048 177.1(3) . . . . ?
C044 C045 C046 C041 2.1(4) . . . . ?
C048 C045 C046 C041 -175.1(3) . . . . ?
C042 C041 C046 C045 -2.5(4) . . . . ?
B1 C041 C046 C045 -178.2(3) . . . . ?
C044 C043 C047 F473 47.5(4) . . . . ?
C042 C043 C047 F473 -135.6(3) . . . . ?
C044 C043 C047 F472 169.3(3) . . . . ?
C042 C043 C047 F472 -13.8(4) . . . . ?
C044 C043 C047 F471 -72.1(3) . . . . ?
C042 C043 C047 F471 104.9(3) . . . . ?
C044 C045 C048 F481 18.9(4) . . . . ?
C046 C045 C048 F481 -163.8(3) . . . . ?
C044 C045 C048 F483 139.9(3) . . . . ?
C046 C045 C048 F483 -42.9(4) . . . . ?
C044 C045 C048 F482 -100.5(4) . . . . ?
C046 C045 C048 F482 76.7(4) . . . . ?

_refine_diff_density_max         3.858
_refine_diff_density_min         -3.456
_refine_diff_density_rms         0.142

