# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1472074'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H17 N3 O2 Pt1'
_chemical_formula_sum            'C19 H17 N3 O2 Pt'
_chemical_formula_weight         514.45
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.541(5)
_cell_length_b                   12.082(5)
_cell_length_c                   22.8050(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.841(6)
_cell_angle_gamma                90
_cell_volume                     3168.5(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7846
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    150(2)
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.214
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.875
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.694

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_number            23916
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.
;

_reflns_number_total             7230
_reflns_number_gt                5324
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.138
_refine_ls_wR_factor_gt          0.1239
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7230
_refine_ls_number_parameters     455
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.225
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.67384(3) 0.14400(3) 0.618113(15) 0.01838(11) Uani 1 1 d . . .
Pt2 Pt 0.12040(3) -0.91535(3) 0.332338(15) 0.01889(12) Uani 1 1 d . . .
O1 O 0.5320(6) 0.0366(5) 0.6235(3) 0.0220(15) Uani 1 1 d . . .
O2 O 0.3815(6) -0.2922(5) 0.5396(3) 0.0271(16) Uani 1 1 d . . .
O3 O 0.2694(6) -0.8147(5) 0.3317(3) 0.0237(15) Uani 1 1 d . . .
O4 O 0.4228(7) -0.4884(5) 0.4177(3) 0.0308(18) Uani 1 1 d . . .
N1 N 0.6307(8) 0.2474(6) 0.6809(3) 0.0210(18) Uani 1 1 d . . .
N2 N 0.6940(8) 0.0402(6) 0.5509(3) 0.0219(18) Uani 1 1 d . . .
N3 N 0.5494(7) -0.3017(6) 0.4670(3) 0.0219(18) Uani 1 1 d . . .
N4 N 0.1596(8) -1.0141(6) 0.2671(3) 0.0236(19) Uani 1 1 d . . .
N5 N 0.1013(8) -0.8128(6) 0.4004(3) 0.0230(18) Uani 1 1 d . . .
N6 N 0.2526(8) -0.4747(6) 0.4878(4) 0.026(2) Uani 1 1 d . . .
C1 C 0.8095(9) 0.2469(8) 0.6206(4) 0.023(2) Uani 1 1 d . . .
C2 C 0.9148(9) 0.2379(8) 0.5927(4) 0.022(2) Uani 1 1 d . . .
C3 C 1.0010(10) 0.3199(8) 0.6014(4) 0.029(2) Uani 1 1 d . . .
C4 C 0.9854(11) 0.4083(8) 0.6355(4) 0.030(3) Uani 1 1 d . . .
C5 C 0.8851(9) 0.4171(7) 0.6648(4) 0.023(2) Uani 1 1 d . . .
C6 C 0.7989(10) 0.3391(8) 0.6566(4) 0.024(2) Uani 1 1 d . . .
C7 C 0.6964(9) 0.3389(8) 0.6899(4) 0.019(2) Uani 1 1 d . . .
C8 C 0.6626(9) 0.4194(8) 0.7295(4) 0.024(2) Uani 1 1 d . . .
C9 C 0.5689(10) 0.4038(8) 0.7610(4) 0.026(2) Uani 1 1 d . . .
C10 C 0.5046(10) 0.3084(9) 0.7516(4) 0.031(3) Uani 1 1 d . . .
C11 C 0.5374(10) 0.2318(8) 0.7119(4) 0.026(2) Uani 1 1 d . . .
C12 C 0.5314(9) -0.0466(7) 0.5885(4) 0.021(2) Uani 1 1 d . . .
C13 C 0.6255(9) -0.0437(8) 0.5452(4) 0.019(2) Uani 1 1 d . . .
C14 C 0.6299(9) -0.1337(8) 0.5048(4) 0.022(2) Uani 1 1 d . . .
C15 C 0.5506(8) -0.2151(7) 0.5027(4) 0.018(2) Uani 1 1 d . . .
C16 C 0.4545(10) -0.2175(8) 0.5461(4) 0.028(2) Uani 1 1 d . . .
C17 C 0.4537(9) -0.1298(9) 0.5847(4) 0.027(2) Uani 1 1 d . . .
C18 C 0.7789(10) 0.0558(8) 0.5076(4) 0.025(2) Uani 1 1 d . . .
H18A H 0.8544 0.0262 0.5233 0.037 Uiso 1 1 calc R . .
H18B H 0.7867 0.1349 0.4993 0.037 Uiso 1 1 calc R . .
H18C H 0.7528 0.0167 0.4712 0.037 Uiso 1 1 calc R . .
C19 C 0.6271(10) -0.3105(8) 0.4205(4) 0.028(2) Uani 1 1 d . . .
H19A H 0.6285 -0.24 0.3993 0.042 Uiso 1 1 calc R . .
H19B H 0.5997 -0.3693 0.3931 0.042 Uiso 1 1 calc R . .
H19C H 0.7057 -0.3282 0.4376 0.042 Uiso 1 1 calc R . .
C20 C -0.0202(8) -1.0111(8) 0.3264(4) 0.0184(19) Uani 1 1 d . . .
C21 C -0.1257(10) -1.0004(7) 0.3519(4) 0.027(2) Uani 1 1 d . . .
C22 C -0.2147(11) -1.0803(9) 0.3435(5) 0.035(3) Uani 1 1 d . . .
C23 C -0.2028(10) -1.1692(9) 0.3076(5) 0.031(3) Uani 1 1 d . . .
C24 C -0.1001(10) -1.1767(9) 0.2787(4) 0.027(2) Uani 1 1 d . . .
C25 C -0.0141(10) -1.1006(8) 0.2862(4) 0.025(2) Uani 1 1 d . . .
C26 C 0.0900(9) -1.1011(8) 0.2542(4) 0.022(2) Uani 1 1 d . . .
C27 C 0.1163(10) -1.1806(7) 0.2121(4) 0.025(2) Uani 1 1 d . . .
C28 C 0.2156(10) -1.1656(8) 0.1828(4) 0.025(2) Uani 1 1 d . . .
C29 C 0.2869(11) -1.0736(9) 0.1960(5) 0.032(3) Uani 1 1 d . . .
C30 C 0.2532(9) -0.9996(8) 0.2375(4) 0.025(2) Uani 1 1 d . . .
C31 C 0.2713(9) -0.7311(7) 0.3664(4) 0.018(2) Uani 1 1 d . . .
C32 C 0.1736(9) -0.7288(7) 0.4073(4) 0.017(2) Uani 1 1 d . . .
C33 C 0.1662(9) -0.6420(8) 0.4476(4) 0.021(2) Uani 1 1 d . . .
C34 C 0.2506(10) -0.5589(8) 0.4509(4) 0.025(2) Uani 1 1 d . . .
C35 C 0.3515(10) -0.5622(8) 0.4121(5) 0.027(2) Uani 1 1 d . . .
C36 C 0.3486(9) -0.6500(8) 0.3703(4) 0.021(2) Uani 1 1 d . . .
C37 C 0.0131(10) -0.8251(8) 0.4438(4) 0.029(2) Uani 1 1 d . . .
H37A H 0.0484 -0.8068 0.4832 0.043 Uiso 1 1 calc R . .
H37B H -0.0151 -0.9016 0.4434 0.043 Uiso 1 1 calc R . .
H37C H -0.0521 -0.7749 0.4334 0.043 Uiso 1 1 calc R . .
C38 C 0.1684(10) -0.4531(8) 0.5278(4) 0.028(2) Uani 1 1 d . . .
H38A H 0.0922 -0.4428 0.5061 0.042 Uiso 1 1 calc R . .
H38B H 0.1898 -0.3859 0.5502 0.042 Uiso 1 1 calc R . .
H38C H 0.1648 -0.5158 0.5549 0.042 Uiso 1 1 calc R . .
H2 H 0.9272 0.1763 0.5683 0.027 Uiso 1 1 d . . .
H3 H 1.0713 0.3122 0.5829 0.036 Uiso 1 1 d . . .
H3A H 0.4994 -0.3553 0.4715 0.026 Uiso 1 1 d . . .
H4 H 1.0431 0.4646 0.6397 0.036 Uiso 1 1 d . . .
H5 H 0.8761 0.4777 0.6906 0.027 Uiso 1 1 d . . .
H6 H 0.3114 -0.4282 0.4875 0.031 Uiso 1 1 d . . .
H8 H 0.7055 0.4863 0.7342 0.029 Uiso 1 1 d . . .
H9 H 0.5484 0.4569 0.7888 0.031 Uiso 1 1 d . . .
H10 H 0.438 0.2957 0.7726 0.037 Uiso 1 1 d . . .
H11 H 0.4936 0.1655 0.706 0.032 Uiso 1 1 d . . .
H14 H 0.6894 -0.1358 0.4787 0.026 Uiso 1 1 d . . .
H17 H 0.3934 -0.128 0.6106 0.032 Uiso 1 1 d . . .
H21 H -0.1377 -0.9378 0.3756 0.032 Uiso 1 1 d . . .
H22 H -0.284 -1.0718 0.3629 0.042 Uiso 1 1 d . . .
H23 H -0.2613 -1.2241 0.3025 0.036 Uiso 1 1 d . . .
H24 H -0.0913 -1.2375 0.2529 0.032 Uiso 1 1 d . . .
H27 H 0.0678 -1.2426 0.2039 0.03 Uiso 1 1 d . . .
H28 H 0.2351 -1.2175 0.154 0.03 Uiso 1 1 d . . .
H29 H 0.3564 -1.0624 0.1771 0.038 Uiso 1 1 d . . .
H30 H 0.2991 -0.9349 0.2452 0.03 Uiso 1 1 d . . .
H33 H 0.1046 -0.6398 0.4726 0.025 Uiso 1 1 d . . .
H36 H 0.407 -0.65 0.3432 0.026 Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.995(7) . ?
Pt1 C1 1.996(10) . ?
Pt1 N2 2.009(7) . ?
Pt1 O1 2.101(7) . ?
Pt2 C20 1.988(10) . ?
Pt2 N4 1.989(8) . ?
Pt2 N5 2.012(7) . ?
Pt2 O3 2.107(7) . ?
O1 C12 1.283(11) . ?
O2 C16 1.235(12) . ?
O3 C31 1.282(10) . ?
O4 C35 1.214(12) . ?
N1 C7 1.347(12) . ?
N1 C11 1.349(13) . ?
N2 C13 1.285(12) . ?
N2 C18 1.461(12) . ?
N3 C15 1.325(11) . ?
N3 C19 1.450(12) . ?
N3 H3A 0.8797 . ?
N4 C30 1.333(13) . ?
N4 C26 1.341(13) . ?
N5 C32 1.314(12) . ?
N5 C37 1.486(12) . ?
N6 C34 1.320(12) . ?
N6 C38 1.412(12) . ?
N6 H6 0.881 . ?
C1 C6 1.395(13) . ?
C1 C2 1.422(14) . ?
C2 C3 1.407(14) . ?
C2 H2 0.9466 . ?
C3 C4 1.342(14) . ?
C3 H3 0.9499 . ?
C4 C5 1.389(15) . ?
C4 H4 0.951 . ?
C5 C6 1.372(14) . ?
C5 H5 0.951 . ?
C6 C7 1.459(14) . ?
C7 C8 1.404(13) . ?
C8 C9 1.361(15) . ?
C8 H8 0.949 . ?
C9 C10 1.377(15) . ?
C9 H9 0.9462 . ?
C10 C11 1.371(13) . ?
C10 H10 0.9515 . ?
C11 H11 0.9506 . ?
C12 C17 1.345(14) . ?
C12 C13 1.528(13) . ?
C13 C14 1.428(13) . ?
C14 C15 1.342(13) . ?
C14 H14 0.9468 . ?
C15 C16 1.548(14) . ?
C16 C17 1.377(13) . ?
C17 H17 0.95 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.399(14) . ?
C20 C25 1.423(13) . ?
C21 C22 1.411(15) . ?
C21 H21 0.9462 . ?
C22 C23 1.365(15) . ?
C22 H22 0.951 . ?
C23 C24 1.407(15) . ?
C23 H23 0.947 . ?
C24 C25 1.354(15) . ?
C24 H24 0.9516 . ?
C25 C26 1.457(15) . ?
C26 C27 1.410(13) . ?
C27 C28 1.386(15) . ?
C27 H27 0.944 . ?
C28 C29 1.399(15) . ?
C28 H28 0.9483 . ?
C29 C30 1.382(14) . ?
C29 H29 0.9515 . ?
C30 H30 0.952 . ?
C31 C36 1.323(14) . ?
C31 C32 1.523(12) . ?
C32 C33 1.403(12) . ?
C33 C34 1.396(14) . ?
C33 H33 0.949 . ?
C34 C35 1.521(15) . ?
C35 C36 1.424(13) . ?
C36 H36 0.9513 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 C1 80.4(4) . . ?
N1 Pt1 N2 172.1(4) . . ?
C1 Pt1 N2 105.6(4) . . ?
N1 Pt1 O1 95.9(3) . . ?
C1 Pt1 O1 175.1(3) . . ?
N2 Pt1 O1 78.4(3) . . ?
C20 Pt2 N4 80.6(4) . . ?
C20 Pt2 N5 105.6(4) . . ?
N4 Pt2 N5 173.1(4) . . ?
C20 Pt2 O3 175.7(3) . . ?
N4 Pt2 O3 95.9(3) . . ?
N5 Pt2 O3 78.0(3) . . ?
C12 O1 Pt1 114.3(6) . . ?
C31 O3 Pt2 114.9(6) . . ?
C7 N1 C11 119.9(8) . . ?
C7 N1 Pt1 116.9(7) . . ?
C11 N1 Pt1 123.1(7) . . ?
C13 N2 C18 118.4(8) . . ?
C13 N2 Pt1 117.4(7) . . ?
C18 N2 Pt1 124.2(6) . . ?
C15 N3 C19 122.2(8) . . ?
C15 N3 H3A 118.8 . . ?
C19 N3 H3A 119 . . ?
C30 N4 C26 119.2(8) . . ?
C30 N4 Pt2 123.1(7) . . ?
C26 N4 Pt2 117.7(7) . . ?
C32 N5 C37 117.4(8) . . ?
C32 N5 Pt2 117.3(6) . . ?
C37 N5 Pt2 125.3(6) . . ?
C34 N6 C38 125.4(9) . . ?
C34 N6 H6 117.3 . . ?
C38 N6 H6 117.4 . . ?
C6 C1 C2 116.4(9) . . ?
C6 C1 Pt1 114.0(8) . . ?
C2 C1 Pt1 129.6(7) . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 120 . . ?
C4 C3 C2 120.9(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.9(10) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.4(9) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 122.0(10) . . ?
C5 C6 C7 122.7(9) . . ?
C1 C6 C7 114.9(9) . . ?
N1 C7 C8 118.9(9) . . ?
N1 C7 C6 113.1(8) . . ?
C8 C7 C6 128.0(9) . . ?
C9 C8 C7 121.3(9) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.4(9) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 119.5(10) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.2 . . ?
N1 C11 C10 121.9(9) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 119.2 . . ?
O1 C12 C17 126.4(10) . . ?
O1 C12 C13 114.7(8) . . ?
C17 C12 C13 118.8(9) . . ?
N2 C13 C14 127.6(9) . . ?
N2 C13 C12 114.6(8) . . ?
C14 C13 C12 117.7(8) . . ?
C15 C14 C13 121.3(9) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.5 . . ?
N3 C15 C14 124.9(9) . . ?
N3 C15 C16 114.1(8) . . ?
C14 C15 C16 120.9(8) . . ?
O2 C16 C17 126.7(10) . . ?
O2 C16 C15 117.0(9) . . ?
C17 C16 C15 116.0(9) . . ?
C12 C17 C16 125.1(10) . . ?
C12 C17 H17 117.5 . . ?
C16 C17 H17 117.4 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 115.5(9) . . ?
C21 C20 Pt2 130.7(7) . . ?
C25 C20 Pt2 113.7(7) . . ?
C20 C21 C22 122.0(9) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 120.7(11) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 117.6(10) . . ?
C22 C23 H23 121.3 . . ?
C24 C23 H23 121.1 . . ?
C25 C24 C23 122.3(10) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C20 121.5(10) . . ?
C24 C25 C26 124.1(10) . . ?
C20 C25 C26 114.4(9) . . ?
N4 C26 C27 121.6(10) . . ?
N4 C26 C25 113.0(9) . . ?
C27 C26 C25 125.3(10) . . ?
C28 C27 C26 118.2(9) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 121.1 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 117.8(10) . . ?
C30 C29 H29 121 . . ?
C28 C29 H29 121.2 . . ?
N4 C30 C29 123.3(9) . . ?
N4 C30 H30 118.4 . . ?
C29 C30 H30 118.3 . . ?
O3 C31 C36 127.0(9) . . ?
O3 C31 C32 114.7(8) . . ?
C36 C31 C32 118.4(8) . . ?
N5 C32 C33 125.7(9) . . ?
N5 C32 C31 114.1(8) . . ?
C33 C32 C31 120.3(8) . . ?
C34 C33 C32 119.5(9) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.3 . . ?
N6 C34 C33 124.2(10) . . ?
N6 C34 C35 114.7(9) . . ?
C33 C34 C35 121.0(9) . . ?
O4 C35 C36 126.5(10) . . ?
O4 C35 C34 117.7(9) . . ?
C36 C35 C34 115.7(9) . . ?
C31 C36 C35 125.0(9) . . ?
C31 C36 H36 117.9 . . ?
C35 C36 H36 117.1 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1472075'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H24 N4 O2 Pt2'
_chemical_formula_sum            'C30 H24 N4 O2 Pt2'
_chemical_formula_weight         862.71
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.925(3)
_cell_length_b                   23.310(5)
_cell_length_c                   17.719(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.191(3)
_cell_angle_gamma                90
_cell_volume                     4905(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14123
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3232
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.433
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.124

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_number            39303
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.
;

_reflns_number_total             11221
_reflns_number_gt                8830
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1146
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11221
_refine_ls_number_parameters     689
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.76
_refine_diff_density_min         -2.937
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.40149(2) -0.069357(12) 0.228787(18) 0.02599(9) Uani 1 1 d . . .
Pt2 Pt 0.14528(2) 0.126287(11) 0.291892(17) 0.02311(9) Uani 1 1 d . . .
Pt3 Pt -0.61858(2) 0.026657(12) 0.266542(19) 0.02742(9) Uani 1 1 d . . .
Pt4 Pt -0.08725(3) 0.232380(12) 0.324215(19) 0.02690(9) Uani 1 1 d . . .
O1 O -0.2901(4) -0.0225(2) 0.1680(3) 0.0281(12) Uani 1 1 d . . .
O2 O 0.0474(4) 0.0813(2) 0.2064(3) 0.0288(12) Uani 1 1 d . . .
O3 O -0.5009(5) 0.0683(2) 0.2052(3) 0.0299(12) Uani 1 1 d . . .
O4 O -0.1712(4) 0.1781(2) 0.2435(3) 0.0299(12) Uani 1 1 d . . .
N1 N -0.4922(6) -0.1001(3) 0.1379(4) 0.0351(16) Uani 1 1 d . . .
N2 N -0.3069(5) -0.0295(3) 0.3145(4) 0.0255(14) Uani 1 1 d . . .
N3 N 0.0370(5) 0.0850(3) 0.3539(4) 0.0245(13) Uani 1 1 d . . .
N4 N 0.2543(5) 0.1578(2) 0.2225(4) 0.0229(13) Uani 1 1 d . . .
N5 N -0.7071(6) -0.0060(3) 0.1756(4) 0.0318(16) Uani 1 1 d . . .
N6 N -0.5318(5) 0.0727(3) 0.3515(4) 0.0263(14) Uani 1 1 d . . .
N7 N -0.1966(5) 0.1930(3) 0.3878(4) 0.0274(14) Uani 1 1 d . . .
N8 N 0.0167(5) 0.2653(2) 0.2524(4) 0.0273(15) Uani 1 1 d . . .
C1 C -0.5047(6) -0.1209(3) 0.2806(5) 0.0268(17) Uani 1 1 d . . .
C2 C -0.4988(8) -0.1374(3) 0.3557(6) 0.040(2) Uani 1 1 d . . .
H2 H -0.4388 -0.1235 0.3897 0.048 Uiso 1 1 calc R . .
C3 C -0.5776(8) -0.1734(4) 0.3825(6) 0.046(2) Uani 1 1 d . . .
H3 H -0.5711 -0.1839 0.4345 0.055 Uiso 1 1 calc R . .
C4 C -0.6664(8) -0.1944(4) 0.3346(6) 0.046(2) Uani 1 1 d . . .
H4 H -0.7227 -0.2174 0.3541 0.056 Uiso 1 1 calc R . .
C5 C -0.6724(8) -0.1815(4) 0.2576(6) 0.042(2) Uani 1 1 d . . .
H5 H -0.7312 -0.1965 0.2235 0.051 Uiso 1 1 calc R . .
C6 C -0.5891(7) -0.1456(3) 0.2320(5) 0.0318(19) Uani 1 1 d . . .
C7 C -0.5841(7) -0.1335(3) 0.1510(5) 0.0306(18) Uani 1 1 d . . .
C8 C -0.6558(7) -0.1529(3) 0.0910(6) 0.041(2) Uani 1 1 d . . .
H8 H -0.7192 -0.1754 0.1008 0.05 Uiso 1 1 calc R . .
C9 C -0.6373(8) -0.1401(4) 0.0166(5) 0.039(2) Uani 1 1 d . . .
H9 H -0.6867 -0.1538 -0.0246 0.047 Uiso 1 1 calc R . .
C10 C -0.5436(8) -0.1065(4) 0.0042(6) 0.044(2) Uani 1 1 d . . .
H10 H -0.5285 -0.0969 -0.046 0.053 Uiso 1 1 calc R . .
C11 C -0.4741(7) -0.0877(4) 0.0641(6) 0.040(2) Uani 1 1 d . . .
H11 H -0.4106 -0.0651 0.0546 0.048 Uiso 1 1 calc R . .
C12 C -0.2176(7) -0.0009(3) 0.2954(5) 0.0281(17) Uani 1 1 d . . .
C13 C -0.2079(7) 0.0003(3) 0.2109(5) 0.0270(17) Uani 1 1 d . . .
C14 C -0.1181(6) 0.0278(3) 0.1822(5) 0.0274(17) Uani 1 1 d . . .
H14 H -0.1119 0.0276 0.1291 0.033 Uiso 1 1 calc R . .
C15 C -0.0372(7) 0.0558(3) 0.2297(5) 0.0271(17) Uani 1 1 d . . .
C16 C -0.0473(6) 0.0563(3) 0.3148(4) 0.0226(15) Uani 1 1 d . . .
C17 C -0.1353(6) 0.0271(3) 0.3434(4) 0.0261(16) Uani 1 1 d . . .
H17 H -0.1399 0.026 0.3966 0.031 Uiso 1 1 calc R . .
C18 C -0.3276(7) -0.0268(3) 0.3944(5) 0.0321(18) Uani 1 1 d . . .
H18A H -0.2766 -0.0533 0.4236 0.048 Uiso 1 1 calc R . .
H18B H -0.4058 -0.0377 0.4001 0.048 Uiso 1 1 calc R . .
H18C H -0.3142 0.0124 0.4132 0.048 Uiso 1 1 calc R . .
C19 C 0.0432(7) 0.0806(3) 0.4352(5) 0.0312(18) Uani 1 1 d . . .
H19A H -0.0117 0.1068 0.4547 0.047 Uiso 1 1 calc R . .
H19B H 0.1192 0.091 0.4567 0.047 Uiso 1 1 calc R . .
H19C H 0.0265 0.0412 0.4496 0.047 Uiso 1 1 calc R . .
C20 C 0.2347(6) 0.1779(3) 0.3644(5) 0.0264(16) Uani 1 1 d . . .
C21 C 0.2173(7) 0.1925(3) 0.4387(5) 0.0325(19) Uani 1 1 d . . .
H21 H 0.1539 0.1775 0.4608 0.039 Uiso 1 1 calc R . .
C22 C 0.2914(8) 0.2288(3) 0.4808(6) 0.043(2) Uani 1 1 d . . .
H22 H 0.279 0.2372 0.5319 0.051 Uiso 1 1 calc R . .
C23 C 0.3820(8) 0.2526(3) 0.4501(5) 0.038(2) Uani 1 1 d . . .
H23 H 0.4326 0.2767 0.4802 0.045 Uiso 1 1 calc R . .
C24 C 0.3994(7) 0.2419(3) 0.3763(5) 0.033(2) Uani 1 1 d . . .
H24 H 0.4601 0.2593 0.3537 0.04 Uiso 1 1 calc R . .
C25 C 0.3267(7) 0.2050(3) 0.3353(5) 0.0268(17) Uani 1 1 d . . .
C26 C 0.3381(6) 0.1925(3) 0.2538(4) 0.0220(15) Uani 1 1 d . . .
C27 C 0.4210(7) 0.2123(3) 0.2118(5) 0.0274(17) Uani 1 1 d . . .
H27 H 0.4776 0.2375 0.2335 0.033 Uiso 1 1 calc R . .
C28 C 0.4205(7) 0.1951(3) 0.1376(5) 0.0325(19) Uani 1 1 d . . .
H28 H 0.4792 0.2071 0.1083 0.039 Uiso 1 1 calc R . .
C29 C 0.3349(6) 0.1602(3) 0.1052(5) 0.0288(17) Uani 1 1 d . . .
H29 H 0.3332 0.1488 0.0536 0.035 Uiso 1 1 calc R . .
C30 C 0.2526(7) 0.1424(3) 0.1495(4) 0.0281(17) Uani 1 1 d . . .
H30 H 0.1933 0.1187 0.128 0.034 Uiso 1 1 calc R . .
C31 C -0.7331(7) -0.0182(3) 0.3182(5) 0.031(2) Uani 1 1 d . . .
C32 C -0.7354(8) -0.0304(3) 0.3939(6) 0.045(2) Uani 1 1 d . . .
H32 H -0.6754 -0.0174 0.4287 0.054 Uiso 1 1 calc R . .
C33 C -0.8227(8) -0.0610(4) 0.4209(6) 0.044(2) Uani 1 1 d . . .
H33 H -0.8235 -0.0676 0.4737 0.053 Uiso 1 1 calc R . .
C34 C -0.9114(8) -0.0826(4) 0.3697(6) 0.048(3) Uani 1 1 d . . .
H34 H -0.9731 -0.1026 0.3877 0.057 Uiso 1 1 calc R . .
C35 C -0.9054(7) -0.0740(4) 0.2950(7) 0.046(3) Uani 1 1 d . . .
H35 H -0.9621 -0.0897 0.2599 0.055 Uiso 1 1 calc R . .
C36 C -0.8186(8) -0.0427(3) 0.2681(6) 0.039(2) Uani 1 1 d . . .
C37 C -0.8050(7) -0.0328(3) 0.1873(6) 0.034(2) Uani 1 1 d . . .
C38 C -0.8789(8) -0.0491(3) 0.1245(6) 0.040(2) Uani 1 1 d . . .
H38 H -0.9471 -0.0683 0.1323 0.048 Uiso 1 1 calc R . .
C39 C -0.8540(8) -0.0377(4) 0.0536(6) 0.043(2) Uani 1 1 d . . .
H39 H -0.9059 -0.0476 0.0118 0.051 Uiso 1 1 calc R . .
C40 C -0.7523(7) -0.0113(3) 0.0411(5) 0.035(2) Uani 1 1 d . . .
H40 H -0.7323 -0.0043 -0.0088 0.042 Uiso 1 1 calc R . .
C41 C -0.6819(7) 0.0043(3) 0.1038(5) 0.035(2) Uani 1 1 d . . .
H41 H -0.6129 0.0229 0.0964 0.042 Uiso 1 1 calc R . .
C42 C -0.4409(6) 0.1002(3) 0.3314(5) 0.0264(16) Uani 1 1 d . . .
C43 C -0.4258(7) 0.0962(3) 0.2471(5) 0.0267(17) Uani 1 1 d . . .
C44 C -0.3342(7) 0.1226(3) 0.2195(5) 0.0269(17) Uani 1 1 d . . .
H44 H -0.3226 0.119 0.1673 0.032 Uiso 1 1 calc R . .
C45 C -0.2593(7) 0.1543(3) 0.2668(5) 0.0282(17) Uani 1 1 d . . .
C46 C -0.2759(6) 0.1616(3) 0.3490(5) 0.0258(16) Uani 1 1 d . . .
C47 C -0.3678(7) 0.1345(3) 0.3782(5) 0.0293(18) Uani 1 1 d . . .
H47 H -0.3805 0.1396 0.4299 0.035 Uiso 1 1 calc R . .
C48 C -0.5606(7) 0.0808(3) 0.4278(5) 0.0343(19) Uani 1 1 d . . .
H48A H -0.512 0.0566 0.4622 0.051 Uiso 1 1 calc R . .
H48B H -0.6395 0.07 0.4309 0.051 Uiso 1 1 calc R . .
H48C H -0.5499 0.1211 0.4421 0.051 Uiso 1 1 calc R . .
C49 C -0.2004(7) 0.1972(4) 0.4692(5) 0.037(2) Uani 1 1 d . . .
H49A H -0.2587 0.2247 0.4805 0.055 Uiso 1 1 calc R . .
H49B H -0.1272 0.2102 0.4925 0.055 Uiso 1 1 calc R . .
H49C H -0.2179 0.1594 0.4896 0.055 Uiso 1 1 calc R . .
C50 C -0.0085(6) 0.2909(3) 0.3931(5) 0.0318(18) Uani 1 1 d . . .
C51 C -0.0328(7) 0.3093(4) 0.4635(5) 0.038(2) Uani 1 1 d . . .
H51 H -0.0946 0.2926 0.4857 0.046 Uiso 1 1 calc R . .
C52 C 0.0306(8) 0.3519(4) 0.5038(5) 0.042(2) Uani 1 1 d . . .
H52 H 0.0136 0.3629 0.5531 0.05 Uiso 1 1 calc R . .
C53 C 0.1186(8) 0.3779(3) 0.4704(6) 0.041(2) Uani 1 1 d . . .
H53 H 0.1628 0.4063 0.4974 0.049 Uiso 1 1 calc R . .
C54 C 0.1423(7) 0.3627(3) 0.3985(5) 0.037(2) Uani 1 1 d . . .
H54 H 0.2014 0.3812 0.3754 0.045 Uiso 1 1 calc R . .
C55 C 0.0782(7) 0.3193(3) 0.3594(5) 0.0325(19) Uani 1 1 d . . .
C56 C 0.0964(7) 0.3035(3) 0.2834(5) 0.0334(19) Uani 1 1 d . . .
C57 C 0.1733(7) 0.3269(4) 0.2375(6) 0.043(2) Uani 1 1 d . . .
H57 H 0.2266 0.3546 0.2573 0.052 Uiso 1 1 calc R . .
C58 C 0.1711(7) 0.3094(4) 0.1628(6) 0.042(2) Uani 1 1 d . . .
H58 H 0.2243 0.3248 0.1315 0.05 Uiso 1 1 calc R . .
C59 C 0.0925(8) 0.2696(4) 0.1329(6) 0.043(2) Uani 1 1 d . . .
H59 H 0.0903 0.2577 0.0815 0.051 Uiso 1 1 calc R . .
C60 C 0.0171(7) 0.2479(3) 0.1811(5) 0.0308(18) Uani 1 1 d . . .
H60 H -0.0358 0.2197 0.1624 0.037 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.990(7) . ?
Pt1 C1 2.001(7) . ?
Pt1 N2 2.033(6) . ?
Pt1 O1 2.092(5) . ?
Pt2 C20 1.996(8) . ?
Pt2 N4 2.008(6) . ?
Pt2 N3 2.014(6) . ?
Pt2 O2 2.106(5) . ?
Pt3 N5 1.996(7) . ?
Pt3 C31 2.006(7) . ?
Pt3 N6 2.051(7) . ?
Pt3 O3 2.090(5) . ?
Pt4 C50 2.006(8) . ?
Pt4 N8 2.007(7) . ?
Pt4 N7 2.019(6) . ?
Pt4 O4 2.095(5) . ?
O1 C13 1.298(9) . ?
O2 C15 1.272(9) . ?
O3 C43 1.288(9) . ?
O4 C45 1.289(9) . ?
N1 C11 1.376(12) . ?
N1 C7 1.381(10) . ?
N2 C12 1.327(9) . ?
N2 C18 1.461(10) . ?
N3 C16 1.347(9) . ?
N3 C19 1.440(9) . ?
N4 C30 1.339(10) . ?
N4 C26 1.364(9) . ?
N5 C41 1.354(11) . ?
N5 C37 1.357(10) . ?
N6 C42 1.334(9) . ?
N6 C48 1.437(10) . ?
N7 C46 1.336(9) . ?
N7 C49 1.451(10) . ?
N8 C60 1.328(11) . ?
N8 C56 1.379(10) . ?
C1 C2 1.380(13) . ?
C1 C6 1.390(11) . ?
C2 C3 1.376(12) . ?
C2 H2 0.95 . ?
C3 C4 1.386(14) . ?
C3 H3 0.95 . ?
C4 C5 1.391(14) . ?
C4 H4 0.95 . ?
C5 C6 1.404(11) . ?
C5 H5 0.95 . ?
C6 C7 1.471(12) . ?
C7 C8 1.378(12) . ?
C8 C9 1.389(13) . ?
C8 H8 0.95 . ?
C9 C10 1.399(12) . ?
C9 H9 0.95 . ?
C10 C11 1.360(13) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
C12 C17 1.400(11) . ?
C12 C13 1.513(11) . ?
C13 C14 1.384(10) . ?
C14 C15 1.386(11) . ?
C14 H14 0.95 . ?
C15 C16 1.523(11) . ?
C16 C17 1.385(10) . ?
C17 H17 0.95 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.393(11) . ?
C20 C25 1.404(10) . ?
C21 C22 1.391(12) . ?
C21 H21 0.95 . ?
C22 C23 1.370(12) . ?
C22 H22 0.95 . ?
C23 C24 1.366(12) . ?
C23 H23 0.95 . ?
C24 C25 1.380(11) . ?
C24 H24 0.95 . ?
C25 C26 1.492(10) . ?
C26 C27 1.370(10) . ?
C27 C28 1.374(11) . ?
C27 H27 0.95 . ?
C28 C29 1.389(11) . ?
C28 H28 0.95 . ?
C29 C30 1.376(10) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C32 1.374(13) . ?
C31 C36 1.411(13) . ?
C32 C33 1.382(12) . ?
C32 H32 0.95 . ?
C33 C34 1.421(14) . ?
C33 H33 0.95 . ?
C34 C35 1.346(14) . ?
C34 H34 0.95 . ?
C35 C36 1.386(12) . ?
C35 H35 0.95 . ?
C36 C37 1.473(13) . ?
C37 C38 1.408(13) . ?
C38 C39 1.343(13) . ?
C38 H38 0.95 . ?
C39 C40 1.395(12) . ?
C39 H39 0.95 . ?
C40 C41 1.380(12) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?
C42 C47 1.400(11) . ?
C42 C43 1.522(11) . ?
C43 C44 1.382(10) . ?
C44 C45 1.382(11) . ?
C44 H44 0.95 . ?
C45 C46 1.497(11) . ?
C46 C47 1.404(10) . ?
C47 H47 0.95 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C51 1.376(12) . ?
C50 C55 1.405(11) . ?
C51 C52 1.403(12) . ?
C51 H51 0.95 . ?
C52 C53 1.389(13) . ?
C52 H52 0.95 . ?
C53 C54 1.376(13) . ?
C53 H53 0.95 . ?
C54 C55 1.410(11) . ?
C54 H54 0.95 . ?
C55 C56 1.432(12) . ?
C56 C57 1.391(12) . ?
C57 C58 1.384(13) . ?
C57 H57 0.95 . ?
C58 C59 1.389(12) . ?
C58 H58 0.95 . ?
C59 C60 1.390(11) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 C1 81.0(3) . . ?
N1 Pt1 N2 173.3(3) . . ?
C1 Pt1 N2 104.7(3) . . ?
N1 Pt1 O1 95.5(3) . . ?
C1 Pt1 O1 174.3(2) . . ?
N2 Pt1 O1 79.1(2) . . ?
C20 Pt2 N4 80.6(3) . . ?
C20 Pt2 N3 105.5(3) . . ?
N4 Pt2 N3 172.5(2) . . ?
C20 Pt2 O2 172.6(3) . . ?
N4 Pt2 O2 95.1(2) . . ?
N3 Pt2 O2 79.3(2) . . ?
N5 Pt3 C31 80.6(3) . . ?
N5 Pt3 N6 170.8(2) . . ?
C31 Pt3 N6 104.9(3) . . ?
N5 Pt3 O3 95.0(3) . . ?
C31 Pt3 O3 175.1(3) . . ?
N6 Pt3 O3 79.7(2) . . ?
C50 Pt4 N8 81.0(3) . . ?
C50 Pt4 N7 105.1(3) . . ?
N8 Pt4 N7 173.9(3) . . ?
C50 Pt4 O4 173.9(3) . . ?
N8 Pt4 O4 94.7(2) . . ?
N7 Pt4 O4 79.3(2) . . ?
C13 O1 Pt1 113.1(5) . . ?
C15 O2 Pt2 113.8(5) . . ?
C43 O3 Pt3 113.5(5) . . ?
C45 O4 Pt4 113.2(5) . . ?
C11 N1 C7 118.2(7) . . ?
C11 N1 Pt1 124.9(6) . . ?
C7 N1 Pt1 116.7(6) . . ?
C12 N2 C18 115.8(7) . . ?
C12 N2 Pt1 116.3(5) . . ?
C18 N2 Pt1 127.9(5) . . ?
C16 N3 C19 116.6(6) . . ?
C16 N3 Pt2 116.3(5) . . ?
C19 N3 Pt2 127.0(5) . . ?
C30 N4 C26 119.9(6) . . ?
C30 N4 Pt2 122.6(5) . . ?
C26 N4 Pt2 117.3(5) . . ?
C41 N5 C37 119.6(8) . . ?
C41 N5 Pt3 123.0(6) . . ?
C37 N5 Pt3 116.8(6) . . ?
C42 N6 C48 117.3(7) . . ?
C42 N6 Pt3 115.0(5) . . ?
C48 N6 Pt3 127.6(5) . . ?
C46 N7 C49 117.7(7) . . ?
C46 N7 Pt4 115.1(5) . . ?
C49 N7 Pt4 127.2(5) . . ?
C60 N8 C56 120.9(7) . . ?
C60 N8 Pt4 122.8(5) . . ?
C56 N8 Pt4 115.9(6) . . ?
C2 C1 C6 116.9(7) . . ?
C2 C1 Pt1 129.0(6) . . ?
C6 C1 Pt1 114.0(6) . . ?
C3 C2 C1 121.7(9) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.7(10) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.0(9) . . ?
C4 C5 H5 121 . . ?
C6 C5 H5 121 . . ?
C1 C6 C5 122.8(9) . . ?
C1 C6 C7 115.7(7) . . ?
C5 C6 C7 121.5(8) . . ?
C8 C7 N1 120.1(8) . . ?
C8 C7 C6 127.8(8) . . ?
N1 C7 C6 112.1(7) . . ?
C7 C8 C9 121.4(8) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 117.8(9) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 N1 122.5(8) . . ?
C10 C11 H11 118.7 . . ?
N1 C11 H11 118.7 . . ?
N2 C12 C17 127.9(7) . . ?
N2 C12 C13 113.4(7) . . ?
C17 C12 C13 118.7(7) . . ?
O1 C13 C14 122.9(8) . . ?
O1 C13 C12 116.8(7) . . ?
C14 C13 C12 120.2(7) . . ?
C13 C14 C15 120.9(8) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
O2 C15 C14 123.5(8) . . ?
O2 C15 C16 117.0(7) . . ?
C14 C15 C16 119.5(7) . . ?
N3 C16 C17 127.7(7) . . ?
N3 C16 C15 112.9(6) . . ?
C17 C16 C15 119.3(7) . . ?
C16 C17 C12 121.3(7) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 115.1(7) . . ?
C21 C20 Pt2 129.8(6) . . ?
C25 C20 Pt2 115.1(6) . . ?
C22 C21 C20 121.0(8) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C24 C25 118.4(8) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C20 124.2(8) . . ?
C24 C25 C26 121.5(7) . . ?
C20 C25 C26 114.2(7) . . ?
N4 C26 C27 121.1(7) . . ?
N4 C26 C25 112.5(6) . . ?
C27 C26 C25 126.4(7) . . ?
C26 C27 C28 118.7(7) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 118.4(8) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N4 C30 C29 121.4(7) . . ?
N4 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C36 117.0(7) . . ?
C32 C31 Pt3 128.9(7) . . ?
C36 C31 Pt3 114.0(7) . . ?
C31 C32 C33 121.7(10) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 120.2(9) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 118.1(8) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 121.6(10) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 121.1(9) . . ?
C35 C36 C37 124.6(10) . . ?
C31 C36 C37 114.3(7) . . ?
N5 C37 C38 119.2(9) . . ?
N5 C37 C36 113.2(8) . . ?
C38 C37 C36 127.6(8) . . ?
C39 C38 C37 120.7(8) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.3(9) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 117.5(9) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
N5 C41 C40 122.6(8) . . ?
N5 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
N6 C42 C47 126.4(7) . . ?
N6 C42 C43 113.8(7) . . ?
C47 C42 C43 119.6(7) . . ?
O3 C43 C44 123.5(8) . . ?
O3 C43 C42 117.3(7) . . ?
C44 C43 C42 119.2(7) . . ?
C43 C44 C45 120.7(8) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
O4 C45 C44 122.4(8) . . ?
O4 C45 C46 116.5(7) . . ?
C44 C45 C46 121.1(7) . . ?
N7 C46 C47 126.6(8) . . ?
N7 C46 C45 114.4(6) . . ?
C47 C46 C45 119.0(7) . . ?
C42 C47 C46 120.2(8) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 117.5(8) . . ?
C51 C50 Pt4 129.7(6) . . ?
C55 C50 Pt4 112.6(7) . . ?
C50 C51 C52 122.3(8) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 119.0(9) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C54 C53 C52 120.6(8) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.4(8) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C50 C55 C54 121.1(8) . . ?
C50 C55 C56 117.2(8) . . ?
C54 C55 C56 121.7(8) . . ?
N8 C56 C57 119.2(9) . . ?
N8 C56 C55 112.5(7) . . ?
C57 C56 C55 127.7(8) . . ?
C58 C57 C56 119.1(8) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C59 121.1(8) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 117.4(9) . . ?
C58 C59 H59 121.3 . . ?
C60 C59 H59 121.3 . . ?
N8 C60 C59 122.1(8) . . ?
N8 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1472076'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H24 N4 O2 Pd1 Pt1'
_chemical_formula_sum            'C30 H24 N4 O2 Pd Pt'
_chemical_formula_weight         774.02
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.039(4)
_cell_length_b                   23.158(7)
_cell_length_c                   17.699(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.090(3)
_cell_angle_gamma                90.0000
_cell_volume                     4915(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9461
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25.9
_cell_measurement_temperature    173
_cell_measurement_wavelength     0.68900

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.017
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.227

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_number            29961
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_full        25.83
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.
;

_reflns_number_total             10247
_reflns_number_gt                8015
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1492
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10247
_refine_ls_number_parameters     697
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0909P)²+11.8693P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.913
_refine_diff_density_min         -2.563
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.08978(3) 0.232743(15) 0.67665(2) 0.02039(13) Uani 0.5 1 d P . .
Pd1A Pd 0.61710(4) 0.026762(17) 0.73471(3) 0.02690(14) Uani 0.5 1 d P . .
Pt2A Pt 0.40087(3) -0.069582(15) 0.77133(2) 0.01955(12) Uani 0.5 1 d P . .
Pd2A Pd -0.14281(4) 0.126079(17) 0.70936(2) 0.02455(13) Uani 0.5 1 d P . .
Pd1B Pd 0.08978(3) 0.232743(15) 0.67665(2) 0.02039(13) Uani 0.5 1 d P . .
Pt1B Pt 0.61710(4) 0.026762(17) 0.73471(3) 0.02690(14) Uani 0.5 1 d P . .
Pd2B Pd 0.40087(3) -0.069582(15) 0.77133(2) 0.01955(12) Uani 0.5 1 d P . .
Pt2B Pt -0.14281(4) 0.126079(17) 0.70936(2) 0.02455(13) Uani 0.5 1 d P . .
O4 O 0.2893(5) -0.0229(2) 0.8335(3) 0.0254(12) Uani 1 1 d . . .
O2 O 0.4987(5) 0.0679(2) 0.7969(3) 0.0252(12) Uani 1 1 d . . .
O1 O 0.1732(5) 0.1790(2) 0.7580(3) 0.0250(12) Uani 1 1 d . . .
N2 N 0.2002(6) 0.1930(3) 0.6141(4) 0.0279(16) Uani 1 1 d . . .
N5 N -0.2525(5) 0.1569(3) 0.7791(4) 0.0235(14) Uani 1 1 d . . .
N8 N 0.4918(6) -0.1011(3) 0.8625(4) 0.0257(15) Uani 1 1 d . . .
N7 N 0.3072(6) -0.0291(3) 0.6865(4) 0.0232(14) Uani 1 1 d . . .
N1 N -0.0149(6) 0.2656(3) 0.7484(5) 0.0263(15) Uani 1 1 d . . .
N4 N 0.7067(6) -0.0066(3) 0.8265(4) 0.0261(15) Uani 1 1 d . . .
N6 N -0.0339(5) 0.0842(3) 0.6471(4) 0.0210(13) Uani 1 1 d . . .
N3 N 0.5322(6) 0.0733(2) 0.6505(4) 0.0216(14) Uani 1 1 d . . .
C13 C 0.2602(7) 0.1554(3) 0.7341(5) 0.0257(17) Uani 1 1 d . . .
C12 C 0.2780(7) 0.1624(3) 0.6524(5) 0.0240(17) Uani 1 1 d . . .
C17 C 0.3696(7) 0.1353(3) 0.6251(5) 0.0259(17) Uani 1 1 d . . .
H17 H 0.3821 0.1401 0.5732 0.031 Uiso 1 1 calc R . .
C16 C 0.4436(7) 0.1012(3) 0.6708(5) 0.0235(16) Uani 1 1 d . . .
C15 C 0.4256(7) 0.0965(3) 0.7544(5) 0.0240(17) Uani 1 1 d . . .
C14 C 0.3362(7) 0.1228(3) 0.7819(5) 0.0242(17) Uani 1 1 d . . .
H14 H 0.3249 0.119 0.8342 0.029 Uiso 1 1 calc R . .
C42 C 0.0492(6) 0.0562(3) 0.6872(4) 0.0201(15) Uani 1 1 d . . .
C43 C 0.0382(7) 0.0563(3) 0.7713(5) 0.0232(16) Uani 1 1 d . . .
C44 C 0.1200(7) 0.0274(3) 0.8184(5) 0.0269(18) Uani 1 1 d . . .
H44 H 0.1131 0.0265 0.8714 0.032 Uiso 1 1 calc R . .
C45 C 0.2087(7) 0.0005(3) 0.7912(5) 0.0239(17) Uani 1 1 d . . .
C46 C 0.2182(7) -0.0012(3) 0.7073(5) 0.0243(17) Uani 1 1 d . . .
C47 C 0.1356(7) 0.0273(3) 0.6597(5) 0.0246(17) Uani 1 1 d . . .
H47 H 0.1404 0.0265 0.6065 0.029 Uiso 1 1 calc R . .
C26 C 0.8044(7) -0.0323(3) 0.8136(6) 0.0288(19) Uani 1 1 d . . .
C25 C 0.8161(7) -0.0419(3) 0.7334(5) 0.0275(18) Uani 1 1 d . . .
C57 C 0.6546(7) -0.1547(4) 0.9090(6) 0.032(2) Uani 1 1 d . . .
H57 H 0.7167 -0.178 0.8996 0.039 Uiso 1 1 calc R . .
C58 C 0.6359(8) -0.1410(4) 0.9816(6) 0.039(2) Uani 1 1 d . . .
H58 H 0.6851 -0.1543 1.0228 0.046 Uiso 1 1 calc R . .
C59 C 0.5435(9) -0.1073(4) 0.9947(6) 0.039(2) Uani 1 1 d . . .
H59 H 0.5295 -0.0974 1.0451 0.047 Uiso 1 1 calc R . .
C60 C 0.4747(7) -0.0888(4) 0.9359(5) 0.0304(19) Uani 1 1 d . . .
H60 H 0.4116 -0.0664 0.9457 0.037 Uiso 1 1 calc R . .
C56 C 0.5831(7) -0.1346(3) 0.8484(5) 0.0264(18) Uani 1 1 d . . .
C55 C 0.5879(7) -0.1467(3) 0.7675(5) 0.0288(19) Uani 1 1 d . . .
C50 C 0.5015(7) -0.1216(3) 0.7189(5) 0.0278(18) Uani 1 1 d . . .
C51 C 0.4960(8) -0.1385(3) 0.6431(6) 0.033(2) Uani 1 1 d . . .
H51 H 0.4355 -0.1252 0.6095 0.04 Uiso 1 1 calc R . .
C29 C 0.7524(7) -0.0110(3) 0.9609(5) 0.0298(18) Uani 1 1 d . . .
H29 H 0.7331 -0.0036 1.0108 0.036 Uiso 1 1 calc R . .
C30 C 0.6814(8) 0.0039(4) 0.8978(6) 0.034(2) Uani 1 1 d . . .
H30 H 0.6125 0.0221 0.9052 0.041 Uiso 1 1 calc R . .
C20 C 0.7300(6) -0.0180(3) 0.6828(5) 0.0232(17) Uani 1 1 d . . .
C21 C 0.7301(8) -0.0292(4) 0.6039(5) 0.0318(19) Uani 1 1 d . . .
H21 H 0.6703 -0.0169 0.569 0.038 Uiso 1 1 calc R . .
C41 C -0.2512(7) 0.1411(3) 0.8508(5) 0.0244(16) Uani 1 1 d . . .
H41 H -0.1929 0.1167 0.8717 0.029 Uiso 1 1 calc R . .
C31 C -0.2320(7) 0.1772(3) 0.6356(5) 0.0229(16) Uani 1 1 d . . .
C32 C -0.2131(7) 0.1921(3) 0.5618(5) 0.0285(18) Uani 1 1 d . . .
H32 H -0.1492 0.1775 0.5404 0.034 Uiso 1 1 calc R . .
C36 C -0.3223(7) 0.2048(3) 0.6664(5) 0.0248(17) Uani 1 1 d . . .
C37 C -0.3349(7) 0.1924(3) 0.7471(5) 0.0264(17) Uani 1 1 d . . .
C4 C -0.1141(8) 0.3789(4) 0.5294(5) 0.037(2) Uani 1 1 d . . .
H4 H -0.1566 0.4085 0.5032 0.044 Uiso 1 1 calc R . .
C2 C 0.0368(8) 0.3091(3) 0.5362(5) 0.0296(19) Uani 1 1 d . . .
H2 H 0.0983 0.2924 0.5141 0.036 Uiso 1 1 calc R . .
C1 C 0.0127(7) 0.2911(3) 0.6073(5) 0.0294(18) Uani 1 1 d . . .
C3 C -0.0281(8) 0.3519(4) 0.4953(5) 0.035(2) Uani 1 1 d . . .
H3 H -0.013 0.362 0.4453 0.042 Uiso 1 1 calc R . .
C6 C -0.0755(8) 0.3200(4) 0.6402(5) 0.032(2) Uani 1 1 d . . .
C5 C -0.1370(8) 0.3630(4) 0.5999(6) 0.036(2) Uani 1 1 d . . .
H5 H -0.1963 0.3814 0.6226 0.043 Uiso 1 1 calc R . .
C8 C -0.1690(8) 0.3273(4) 0.7642(6) 0.037(2) Uani 1 1 d . . .
H8 H -0.2223 0.3546 0.7435 0.045 Uiso 1 1 calc R . .
C7 C -0.0917(7) 0.3041(3) 0.7181(5) 0.0287(19) Uani 1 1 d . . .
C11 C -0.0158(8) 0.2490(3) 0.8206(6) 0.034(2) Uani 1 1 d . . .
H11 H 0.0369 0.221 0.8401 0.04 Uiso 1 1 calc R . .
C49 C 0.3295(7) -0.0259(3) 0.6067(5) 0.0275(18) Uani 1 1 d . . .
H49A H 0.2849 -0.0551 0.5777 0.041 Uiso 1 1 calc R . .
H49B H 0.4089 -0.033 0.6023 0.041 Uiso 1 1 calc R . .
H49C H 0.3096 0.0126 0.5868 0.041 Uiso 1 1 calc R . .
C48 C -0.0405(7) 0.0803(4) 0.5648(5) 0.0282(18) Uani 1 1 d . . .
H48A H 0.0131 0.1071 0.5453 0.042 Uiso 1 1 calc R . .
H48B H -0.1161 0.0903 0.5437 0.042 Uiso 1 1 calc R . .
H48C H -0.023 0.0408 0.5499 0.042 Uiso 1 1 calc R . .
C40 C -0.3321(7) 0.1589(4) 0.8965(5) 0.0317(19) Uani 1 1 d . . .
H40 H -0.3296 0.1471 0.948 0.038 Uiso 1 1 calc R . .
C39 C -0.4176(8) 0.1946(4) 0.8649(5) 0.033(2) Uani 1 1 d . . .
H39 H -0.4755 0.2067 0.8945 0.04 Uiso 1 1 calc R . .
C38 C -0.4173(7) 0.2121(3) 0.7909(5) 0.0307(19) Uani 1 1 d . . .
H38 H -0.4734 0.2377 0.7697 0.037 Uiso 1 1 calc R . .
C35 C -0.3945(8) 0.2419(4) 0.6249(5) 0.032(2) Uani 1 1 d . . .
H35 H -0.4545 0.2593 0.6478 0.038 Uiso 1 1 calc R . .
C34 C -0.3789(8) 0.2535(4) 0.5502(6) 0.039(2) Uani 1 1 d . . .
H34 H -0.4293 0.2779 0.5208 0.047 Uiso 1 1 calc R . .
C33 C -0.2877(8) 0.2288(4) 0.5182(5) 0.035(2) Uani 1 1 d . . .
H33 H -0.2759 0.2368 0.4669 0.043 Uiso 1 1 calc R . .
C54 C 0.6668(8) -0.1818(4) 0.7407(6) 0.034(2) Uani 1 1 d . . .
H54 H 0.7249 -0.1973 0.7746 0.04 Uiso 1 1 calc R . .
C53 C 0.6621(8) -0.1954(4) 0.6616(6) 0.042(2) Uani 1 1 d . . .
H53 H 0.7178 -0.2188 0.6422 0.05 Uiso 1 1 calc R . .
C52 C 0.5758(8) -0.1740(4) 0.6147(6) 0.039(2) Uani 1 1 d . . .
H52 H 0.5701 -0.1835 0.5622 0.047 Uiso 1 1 calc R . .
C19 C 0.5620(7) 0.0820(4) 0.5740(5) 0.0320(19) Uani 1 1 d . . .
H19A H 0.5077 0.0624 0.5383 0.048 Uiso 1 1 calc R . .
H19B H 0.6365 0.0662 0.5693 0.048 Uiso 1 1 calc R . .
H19C H 0.5618 0.1235 0.5626 0.048 Uiso 1 1 calc R . .
C24 C 0.9024(7) -0.0719(4) 0.7070(6) 0.033(2) Uani 1 1 d . . .
H24 H 0.9598 -0.0867 0.742 0.04 Uiso 1 1 calc R . .
C22 C 0.8222(9) -0.0595(4) 0.5792(6) 0.043(2) Uani 1 1 d . . .
H22 H 0.8263 -0.0654 0.5265 0.051 Uiso 1 1 calc R . .
C28 C 0.8532(8) -0.0373(4) 0.9479(6) 0.037(2) Uani 1 1 d . . .
H28 H 0.9048 -0.0476 0.9895 0.045 Uiso 1 1 calc R . .
C27 C 0.8773(8) -0.0481(4) 0.8754(6) 0.038(2) Uani 1 1 d . . .
H27 H 0.9453 -0.0667 0.867 0.045 Uiso 1 1 calc R . .
C18 C 0.2051(9) 0.1965(4) 0.5310(5) 0.036(2) Uani 1 1 d . . .
H18A H 0.2606 0.2254 0.5194 0.054 Uiso 1 1 calc R . .
H18B H 0.1318 0.2077 0.5069 0.054 Uiso 1 1 calc R . .
H18C H 0.226 0.1588 0.5116 0.054 Uiso 1 1 calc R . .
C23 C 0.9078(8) -0.0811(4) 0.6307(6) 0.036(2) Uani 1 1 d . . .
H23 H 0.9685 -0.1018 0.6131 0.043 Uiso 1 1 calc R . .
C10 C -0.0914(8) 0.2713(4) 0.8683(6) 0.038(2) Uani 1 1 d . . .
H10 H -0.0896 0.2593 0.9197 0.046 Uiso 1 1 calc R . .
C9 C -0.1692(8) 0.3112(4) 0.8391(7) 0.040(2) Uani 1 1 d . . .
H9 H -0.2218 0.3273 0.8702 0.048 Uiso 1 1 calc R . .
O3 O -0.0463(5) 0.0809(2) 0.7953(3) 0.0259(12) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Pt1A C1 1.997(8) . ?
Pt1A N1 2.016(7) . ?
Pt1A N2 2.024(7) . ?
Pt1A O1 2.092(5) . ?
Pd1A C20 1.996(7) . ?
Pd1A N4 2.023(7) . ?
Pd1A N3 2.039(7) . ?
Pd1A O2 2.105(5) . ?
Pt2A C50 1.995(8) . ?
Pt2A N8 2.006(7) . ?
Pt2A N7 2.026(7) . ?
Pt2A O4 2.108(6) . ?
Pd2A C31 2.003(8) . ?
Pd2A N5 2.017(6) . ?
Pd2A N6 2.032(6) . ?
Pd2A O3 2.107(5) . ?
O4 C45 1.292(9) . ?
O2 C15 1.289(10) . ?
O1 C13 1.286(10) . ?
N2 C12 1.313(11) . ?
N2 C18 1.481(11) . ?
N5 C41 1.319(11) . ?
N5 C37 1.372(11) . ?
N8 C60 1.363(11) . ?
N8 C56 1.386(11) . ?
N7 C46 1.330(10) . ?
N7 C49 1.461(10) . ?
N1 C11 1.336(12) . ?
N1 C7 1.359(10) . ?
N4 C30 1.346(12) . ?
N4 C26 1.356(11) . ?
N6 C42 1.341(10) . ?
N6 C48 1.455(10) . ?
N3 C16 1.324(10) . ?
N3 C19 1.445(11) . ?
C13 C14 1.409(11) . ?
C13 C12 1.491(12) . ?
C12 C17 1.392(11) . ?
C17 C16 1.394(11) . ?
C17 H17 0.95 . ?
C16 C15 1.518(11) . ?
C15 C14 1.364(12) . ?
C14 H14 0.95 . ?
C42 C47 1.362(11) . ?
C42 C43 1.505(11) . ?
C43 O3 1.272(10) . ?
C43 C44 1.403(12) . ?
C44 C45 1.360(11) . ?
C44 H44 0.95 . ?
C45 C46 1.500(11) . ?
C46 C47 1.410(11) . ?
C47 H47 0.95 . ?
C26 C27 1.389(13) . ?
C26 C25 1.457(13) . ?
C25 C24 1.368(12) . ?
C25 C20 1.420(12) . ?
C57 C58 1.361(14) . ?
C57 C56 1.394(12) . ?
C57 H57 0.95 . ?
C58 C59 1.396(13) . ?
C58 H58 0.95 . ?
C59 C60 1.342(13) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?
C56 C55 1.463(13) . ?
C55 C54 1.368(12) . ?
C55 C50 1.415(12) . ?
C50 C51 1.393(13) . ?
C51 C52 1.392(12) . ?
C51 H51 0.95 . ?
C29 C30 1.387(13) . ?
C29 C28 1.394(12) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C20 C21 1.420(12) . ?
C21 C22 1.414(13) . ?
C21 H21 0.95 . ?
C41 C40 1.383(12) . ?
C41 H41 0.95 . ?
C31 C32 1.388(11) . ?
C31 C36 1.411(11) . ?
C32 C33 1.414(12) . ?
C32 H32 0.95 . ?
C36 C35 1.386(12) . ?
C36 C37 1.477(12) . ?
C37 C38 1.390(12) . ?
C4 C5 1.354(14) . ?
C4 C3 1.392(13) . ?
C4 H4 0.95 . ?
C2 C1 1.381(13) . ?
C2 C3 1.421(12) . ?
C2 H2 0.95 . ?
C1 C6 1.422(13) . ?
C3 H3 0.95 . ?
C6 C5 1.398(12) . ?
C6 C7 1.456(13) . ?
C5 H5 0.95 . ?
C8 C9 1.378(15) . ?
C8 C7 1.399(13) . ?
C8 H8 0.95 . ?
C11 C10 1.395(13) . ?
C11 H11 0.95 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C40 C39 1.398(12) . ?
C40 H40 0.95 . ?
C39 C38 1.371(13) . ?
C39 H39 0.95 . ?
C38 H38 0.95 . ?
C35 C34 1.377(13) . ?
C35 H35 0.95 . ?
C34 C33 1.401(13) . ?
C34 H34 0.95 . ?
C33 H33 0.95 . ?
C54 C53 1.430(14) . ?
C54 H54 0.95 . ?
C53 C52 1.365(14) . ?
C53 H53 0.95 . ?
C52 H52 0.95 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C24 C23 1.373(14) . ?
C24 H24 0.95 . ?
C22 C23 1.406(15) . ?
C22 H22 0.95 . ?
C28 C27 1.364(14) . ?
C28 H28 0.95 . ?
C27 H27 0.95 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C23 H23 0.95 . ?
C10 C9 1.383(13) . ?
C10 H10 0.95 . ?
C9 H9 0.95 . ?

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 Pt1A N1 81.3(3) . . ?
C1 Pt1A N2 105.3(3) . . ?
N1 Pt1A N2 173.4(3) . . ?
C1 Pt1A O1 173.7(3) . . ?
N1 Pt1A O1 94.6(3) . . ?
N2 Pt1A O1 78.9(2) . . ?
C20 Pd1A N4 80.5(3) . . ?
C20 Pd1A N3 104.8(3) . . ?
N4 Pd1A N3 170.5(3) . . ?
C20 Pd1A O2 174.8(3) . . ?
N4 Pd1A O2 95.2(3) . . ?
N3 Pd1A O2 79.9(2) . . ?
C50 Pt2A N8 81.0(3) . . ?
C50 Pt2A N7 104.8(3) . . ?
N8 Pt2A N7 173.2(3) . . ?
C50 Pt2A O4 173.5(3) . . ?
N8 Pt2A O4 95.4(2) . . ?
N7 Pt2A O4 79.1(2) . . ?
C31 Pd2A N5 81.2(3) . . ?
C31 Pd2A N6 105.3(3) . . ?
N5 Pd2A N6 171.8(3) . . ?
C31 Pd2A O3 173.2(3) . . ?
N5 Pd2A O3 94.7(3) . . ?
N6 Pd2A O3 79.3(2) . . ?
C45 O4 Pt2A 113.2(5) . . ?
C15 O2 Pd1A 112.7(5) . . ?
C13 O1 Pt1A 112.4(5) . . ?
C12 N2 C18 116.9(7) . . ?
C12 N2 Pt1A 115.9(6) . . ?
C18 N2 Pt1A 127.2(6) . . ?
C41 N5 C37 120.7(7) . . ?
C41 N5 Pd2A 122.6(5) . . ?
C37 N5 Pd2A 116.6(6) . . ?
C60 N8 C56 118.6(7) . . ?
C60 N8 Pt2A 124.9(6) . . ?
C56 N8 Pt2A 116.3(6) . . ?
C46 N7 C49 117.7(7) . . ?
C46 N7 Pt2A 115.3(5) . . ?
C49 N7 Pt2A 127.0(5) . . ?
C11 N1 C7 120.3(8) . . ?
C11 N1 Pt1A 123.5(6) . . ?
C7 N1 Pt1A 116.1(6) . . ?
C30 N4 C26 120.6(8) . . ?
C30 N4 Pd1A 122.4(6) . . ?
C26 N4 Pd1A 116.2(6) . . ?
C42 N6 C48 118.1(6) . . ?
C42 N6 Pd2A 115.5(5) . . ?
C48 N6 Pd2A 126.3(5) . . ?
C16 N3 C19 117.3(7) . . ?
C16 N3 Pd1A 115.0(6) . . ?
C19 N3 Pd1A 127.5(5) . . ?
O1 C13 C14 122.3(8) . . ?
O1 C13 C12 117.7(7) . . ?
C14 C13 C12 120.0(7) . . ?
N2 C12 C17 128.0(8) . . ?
N2 C12 C13 113.7(7) . . ?
C17 C12 C13 118.3(8) . . ?
C12 C17 C16 122.6(8) . . ?
C12 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N3 C16 C17 127.4(8) . . ?
N3 C16 C15 114.7(7) . . ?
C17 C16 C15 117.9(7) . . ?
O2 C15 C14 122.7(8) . . ?
O2 C15 C16 117.2(7) . . ?
C14 C15 C16 120.1(7) . . ?
C15 C14 C13 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N6 C42 C47 127.3(7) . . ?
N6 C42 C43 113.2(7) . . ?
C47 C42 C43 119.4(7) . . ?
O3 C43 C44 123.7(7) . . ?
O3 C43 C42 118.3(7) . . ?
C44 C43 C42 117.9(7) . . ?
C45 C44 C43 122.7(8) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
O4 C45 C44 124.1(8) . . ?
O4 C45 C46 116.3(7) . . ?
C44 C45 C46 119.6(8) . . ?
N7 C46 C47 127.2(8) . . ?
N7 C46 C45 115.0(7) . . ?
C47 C46 C45 117.8(7) . . ?
C42 C47 C46 122.6(8) . . ?
C42 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
N4 C26 C27 118.7(9) . . ?
N4 C26 C25 113.0(8) . . ?
C27 C26 C25 128.3(8) . . ?
C24 C25 C20 121.2(9) . . ?
C24 C25 C26 123.5(8) . . ?
C20 C25 C26 115.3(7) . . ?
C58 C57 C56 120.5(8) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.2(9) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 119.7(9) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 N8 122.6(8) . . ?
C59 C60 H60 118.7 . . ?
N8 C60 H60 118.7 . . ?
N8 C56 C57 119.5(8) . . ?
N8 C56 C55 112.6(7) . . ?
C57 C56 C55 127.9(8) . . ?
C54 C55 C50 121.9(9) . . ?
C54 C55 C56 122.8(8) . . ?
C50 C55 C56 115.2(8) . . ?
C51 C50 C55 116.1(8) . . ?
C51 C50 Pt2A 129.7(7) . . ?
C55 C50 Pt2A 114.1(7) . . ?
C52 C51 C50 122.6(9) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C30 C29 C28 117.4(9) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
N4 C30 C29 122.3(8) . . ?
N4 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C25 C20 C21 118.9(7) . . ?
C25 C20 Pd1A 113.6(6) . . ?
C21 C20 Pd1A 127.4(6) . . ?
C22 C21 C20 117.6(9) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
N5 C41 C40 122.0(8) . . ?
N5 C41 H41 119 . . ?
C40 C41 H41 119 . . ?
C32 C31 C36 116.6(7) . . ?
C32 C31 Pd2A 129.5(6) . . ?
C36 C31 Pd2A 113.7(6) . . ?
C31 C32 C33 120.9(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C35 C36 C31 122.9(8) . . ?
C35 C36 C37 121.3(8) . . ?
C31 C36 C37 115.8(7) . . ?
N5 C37 C38 119.4(8) . . ?
N5 C37 C36 112.6(7) . . ?
C38 C37 C36 128.0(8) . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C1 C2 C3 121.6(9) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C2 C1 C6 117.1(8) . . ?
C2 C1 Pt1A 129.8(7) . . ?
C6 C1 Pt1A 113.0(7) . . ?
C4 C3 C2 119.4(9) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C6 C1 120.5(9) . . ?
C5 C6 C7 123.6(9) . . ?
C1 C6 C7 115.8(8) . . ?
C4 C5 C6 121.5(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C9 C8 C7 121.1(8) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N1 C7 C8 119.0(9) . . ?
N1 C7 C6 113.3(8) . . ?
C8 C7 C6 127.4(8) . . ?
N1 C11 C10 122.2(8) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C40 C39 118.3(9) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C38 C39 C40 119.5(8) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C38 C37 119.9(8) . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C34 C35 C36 119.8(8) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C34 C33 119.1(9) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C33 C32 120.5(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C55 C54 C53 120.1(9) . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C52 C53 C54 118.6(9) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C53 C52 C51 120.4(10) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C24 C23 121.2(9) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C22 C21 121.7(9) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C27 C26 121.4(9) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C23 C22 119.1(8) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C9 C10 C11 118.6(10) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C8 C9 C10 118.8(9) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C43 O3 Pd2A 112.8(5) . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
