# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1011748'
_audit_update_record             
;
2014-07-02 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H22 N2 O2 Pt'
_chemical_formula_sum            'C25 H22 N2 O2 Pt'
_chemical_formula_weight         577.53
_chemical_compound_source        'see text'

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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   9.9280(16)
_cell_length_b                   17.328(4)
_cell_length_c                   11.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.749(16)
_cell_angle_gamma                90
_cell_volume                     2018.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    198
_cell_measurement_reflns_used    978
_cell_measurement_theta_min      2.096
_cell_measurement_theta_max      26.398
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.830
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.240
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    6.978
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_T_max  0.284

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Tronnier
scanspeed                           3 s per frame
dx                                  35 mm
1002 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      198
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9

# number of measured reflections (redundant set)
_diffrn_reflns_number            41134
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4129
# number of observed reflections (> n sig(I))
_reflns_number_gt                2845
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY (van de Streek, J. 2006)'
_computing_publication_material  'PLATON (Spek, 2011)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'calc w=1/[σ²(Fo²)+(0.0582P)²+11.5184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4129
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.481
_refine_diff_density_min         -2.316
_refine_diff_density_rms         0.462

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Pt1 Pt Uani 0.33320(3) 0.04080(2) 0.53724(3) 1.000 0.0154(1) d . . .
O1 O Uani 0.3291(7) -0.0582(4) 0.6351(6) 1.000 0.026(2) d . . .
O2 O Uani 0.4697(6) 0.0855(4) 0.6603(6) 1.000 0.022(2) d . . .
N1 N Uani 0.1715(8) 0.0657(5) 0.3286(7) 1.000 0.018(2) d . . .
N2 N Uani 0.1223(8) -0.0511(4) 0.3830(7) 1.000 0.016(2) d . . .
C1 C Uani 0.2033(9) 0.0100(6) 0.4106(8) 1.000 0.019(3) d . . .
C2 C Uani 0.0363(9) -0.0357(6) 0.2839(8) 1.000 0.019(3) d . . .
C3 C Uani -0.0622(10) -0.0797(6) 0.2241(10) 1.000 0.031(4) d . . .
C4 C Uani -0.1336(12) -0.0468(7) 0.1298(11) 1.000 0.039(4) d . . .
C5 C Uani -0.1091(12) 0.0294(7) 0.0991(10) 1.000 0.039(4) d . . .
C6 C Uani -0.0100(11) 0.0740(7) 0.1570(9) 1.000 0.031(3) d . . .
C7 C Uani 0.0643(10) 0.0404(6) 0.2503(8) 1.000 0.022(3) d . . .
C8 C Uani 0.2423(9) 0.1363(5) 0.3437(8) 1.000 0.0192(17) d . . .
C9 C Uani 0.3274(9) 0.1377(5) 0.4463(8) 1.000 0.0192(17) d . . .
C10 C Uani 0.3936(9) 0.2071(5) 0.4752(8) 1.000 0.0192(17) d . . .
C11 C Uani 0.3798(10) 0.2695(6) 0.3998(9) 1.000 0.026(3) d . . .
C12 C Uani 0.3036(9) 0.2644(5) 0.2951(9) 1.000 0.022(3) d . . .
C13 C Uani 0.2305(10) 0.1971(6) 0.2677(9) 1.000 0.023(3) d . . .
C14 C Uani 0.1239(9) -0.1246(5) 0.4392(8) 1.000 0.018(3) d . . .
C15 C Uani 0.0044(10) -0.1541(6) 0.4696(9) 1.000 0.023(3) d . . .
C16 C Uani 0.0035(10) -0.2267(6) 0.5216(8) 1.000 0.025(3) d . . .
C17 C Uani 0.1240(10) -0.2675(6) 0.5420(9) 1.000 0.025(3) d . . .
C18 C Uani 0.2408(11) -0.2376(5) 0.5095(9) 1.000 0.024(3) d . . .
C19 C Uani 0.2448(10) -0.1654(6) 0.4573(8) 1.000 0.021(3) d . . .
C20 C Uani 0.3736(12) -0.1513(6) 0.7768(10) 1.000 0.036(4) d . . .
C21 C Uani 0.4027(10) -0.0737(6) 0.7264(8) 1.000 0.020(3) d . . .
C22 C Uani 0.5050(10) -0.0250(6) 0.7820(8) 1.000 0.021(2) d . . .
C23 C Uani 0.5894(13) -0.0571(7) 0.8854(11) 1.000 0.044(4) d . . .
C24 C Uani 0.5296(10) 0.0491(6) 0.7477(8) 1.000 0.021(2) d . . .
C25 C Uani 0.6367(10) 0.0981(6) 0.8133(9) 1.000 0.027(3) d . . .
H3 H Uiso -0.08040 -0.13090 0.24700 1.000 0.0370 c R . .
H4 H Uiso -0.20000 -0.07630 0.08540 1.000 0.0470 c R . .
H5 H Uiso -0.16270 0.05120 0.03590 1.000 0.0460 c R . .
H6 H Uiso 0.00670 0.12540 0.13430 1.000 0.0370 c R . .
H10 H Uiso 0.44780 0.21190 0.54590 1.000 0.0230 c R . .
H11 H Uiso 0.42400 0.31670 0.42090 1.000 0.0310 c R . .
H12 H Uiso 0.30110 0.30610 0.24280 1.000 0.0260 c R . .
H13 H Uiso 0.17380 0.19310 0.19810 1.000 0.0280 c R . .
H15 H Uiso -0.07710 -0.12540 0.45540 1.000 0.0280 c R . .
H16 H Uiso -0.07870 -0.24780 0.54270 1.000 0.0290 c R . .
H17 H Uiso 0.12480 -0.31630 0.57880 1.000 0.0290 c R . .
H18 H Uiso 0.32200 -0.26660 0.52260 1.000 0.0280 c R . .
H19 H Uiso 0.32690 -0.14490 0.43500 1.000 0.0240 c R . .
H20A H Uiso 0.28870 -0.17180 0.73910 1.000 0.0530 c R . .
H20B H Uiso 0.36560 -0.14540 0.85860 1.000 0.0530 c R . .
H20C H Uiso 0.44770 -0.18700 0.76570 1.000 0.0530 c R . .
H23A H Uiso 0.68450 -0.04290 0.88210 1.000 0.0660 c R . .
H23B H Uiso 0.58100 -0.11340 0.88630 1.000 0.0660 c R . .
H23C H Uiso 0.55740 -0.03570 0.95490 1.000 0.0660 c R . .
H25A H Uiso 0.63480 0.15020 0.78100 1.000 0.0410 c R . .
H25B H Uiso 0.72600 0.07500 0.80810 1.000 0.0410 c R . .
H25C H Uiso 0.61870 0.10080 0.89350 1.000 0.0410 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.070(7) . . yes
Pt1 O2 2.037(7) . . yes
Pt1 C1 1.947(9) . . yes
Pt1 C9 1.990(9) . . yes
O1 C21 1.268(12) . . yes
O2 C24 1.300(12) . . yes
N1 C1 1.380(13) . . yes
N1 C7 1.407(13) . . yes
N1 C8 1.413(12) . . yes
N2 C1 1.350(12) . . yes
N2 C2 1.402(12) . . yes
N2 C14 1.435(11) . . yes
C2 C3 1.377(14) . . no
C2 C7 1.413(15) . . no
C3 C4 1.381(17) . . no
C4 C5 1.397(17) . . no
C5 C6 1.377(16) . . no
C6 C7 1.389(15) . . no
C8 C9 1.405(13) . . no
C8 C13 1.380(14) . . no
C9 C10 1.396(12) . . no
C10 C11 1.398(14) . . no
C11 C12 1.385(15) . . no
C12 C13 1.394(14) . . no
C14 C15 1.372(13) . . no
C14 C19 1.391(13) . . no
C15 C16 1.400(15) . . no
C16 C17 1.390(14) . . no
C17 C18 1.360(15) . . no
C18 C19 1.397(14) . . no
C20 C21 1.510(15) . . no
C21 C22 1.428(14) . . no
C22 C23 1.514(16) . . no
C22 C24 1.375(15) . . no
C24 C25 1.512(14) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 88.1(3) . . . yes
O1 Pt1 C1 98.7(4) . . . yes
O1 Pt1 C9 176.8(3) . . . yes
O2 Pt1 C1 173.2(4) . . . yes
O2 Pt1 C9 92.5(3) . . . yes
C1 Pt1 C9 80.6(4) . . . yes
Pt1 O1 C21 127.4(7) . . . yes
Pt1 O2 C24 126.8(6) . . . yes
C1 N1 C7 110.3(8) . . . yes
C1 N1 C8 116.2(8) . . . yes
C7 N1 C8 133.3(8) . . . yes
C1 N2 C2 110.5(8) . . . yes
C1 N2 C14 127.3(8) . . . yes
C2 N2 C14 122.1(8) . . . yes
Pt1 C1 N1 115.7(7) . . . yes
Pt1 C1 N2 137.1(7) . . . yes
N1 C1 N2 106.9(8) . . . yes
N2 C2 C3 131.6(9) . . . yes
N2 C2 C7 106.9(8) . . . yes
C3 C2 C7 121.5(9) . . . no
C2 C3 C4 117.7(10) . . . no
C3 C4 C5 120.7(11) . . . no
C4 C5 C6 122.4(11) . . . no
C5 C6 C7 117.0(11) . . . no
N1 C7 C2 105.3(8) . . . yes
N1 C7 C6 134.1(10) . . . yes
C2 C7 C6 120.6(9) . . . no
N1 C8 C9 111.9(8) . . . yes
N1 C8 C13 124.8(9) . . . yes
C9 C8 C13 123.4(8) . . . no
Pt1 C9 C8 115.6(6) . . . yes
Pt1 C9 C10 127.4(7) . . . yes
C8 C9 C10 116.9(8) . . . no
C9 C10 C11 119.8(9) . . . no
C10 C11 C12 121.9(9) . . . no
C11 C12 C13 119.0(9) . . . no
C8 C13 C12 118.7(9) . . . no
N2 C14 C15 118.8(8) . . . yes
N2 C14 C19 119.4(8) . . . yes
C15 C14 C19 121.7(9) . . . no
C14 C15 C16 119.5(9) . . . no
C15 C16 C17 119.3(9) . . . no
C16 C17 C18 120.1(10) . . . no
C17 C18 C19 121.9(10) . . . no
C14 C19 C18 117.4(9) . . . no
O1 C21 C20 114.0(9) . . . yes
O1 C21 C22 126.0(9) . . . yes
C20 C21 C22 120.1(9) . . . no
C21 C22 C23 117.6(9) . . . no
C21 C22 C24 123.8(9) . . . no
C23 C22 C24 118.7(9) . . . no
O2 C24 C22 127.3(9) . . . yes
O2 C24 C25 112.1(9) . . . yes
C22 C24 C25 120.7(9) . . . no
C2 C3 H3 121.00 . . . no
C4 C3 H3 121.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 122.00 . . . no
C7 C6 H6 121.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C8 C13 H13 121.00 . . . no
C12 C13 H13 121.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C14 C19 H19 121.00 . . . no
C18 C19 H19 121.00 . . . no
C21 C20 H20A 110.00 . . . no
C21 C20 H20B 109.00 . . . no
C21 C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 110.00 . . . no
H20B C20 H20C 109.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23C 110.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 110.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no

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
O2 Pt1 O1 C21 -5.9(8) . . . . no
C1 Pt1 O1 C21 174.6(8) . . . . no
O1 Pt1 O2 C24 8.8(7) . . . . no
C9 Pt1 O2 C24 -174.4(8) . . . . no
O1 Pt1 C1 N1 175.6(7) . . . . no
O1 Pt1 C1 N2 3.2(11) . . . . no
C9 Pt1 C1 N1 -1.2(7) . . . . no
C9 Pt1 C1 N2 -173.7(11) . . . . no
O2 Pt1 C9 C8 179.1(7) . . . . no
O2 Pt1 C9 C10 -3.7(8) . . . . no
C1 Pt1 C9 C8 -1.0(7) . . . . no
C1 Pt1 C9 C10 176.2(9) . . . . no
Pt1 O1 C21 C20 180.0(7) . . . . no
Pt1 O1 C21 C22 0.4(14) . . . . no
Pt1 O2 C24 C22 -6.5(14) . . . . no
Pt1 O2 C24 C25 173.2(6) . . . . no
C7 N1 C1 Pt1 -172.2(6) . . . . no
C7 N1 C1 N2 2.5(10) . . . . no
C8 N1 C1 Pt1 3.3(11) . . . . no
C8 N1 C1 N2 177.9(8) . . . . no
C1 N1 C7 C2 -3.3(11) . . . . no
C1 N1 C7 C6 176.3(11) . . . . no
C8 N1 C7 C2 -177.7(9) . . . . no
C8 N1 C7 C6 2.0(19) . . . . no
C1 N1 C8 C9 -4.0(11) . . . . no
C1 N1 C8 C13 176.0(9) . . . . no
C7 N1 C8 C9 170.1(10) . . . . no
C7 N1 C8 C13 -9.9(16) . . . . no
C2 N2 C1 Pt1 172.3(8) . . . . no
C2 N2 C1 N1 -0.6(10) . . . . no
C14 N2 C1 Pt1 -11.2(16) . . . . no
C14 N2 C1 N1 175.9(8) . . . . no
C1 N2 C2 C3 -180.0(10) . . . . no
C1 N2 C2 C7 -1.5(11) . . . . no
C14 N2 C2 C3 3.3(16) . . . . no
C14 N2 C2 C7 -178.2(8) . . . . no
C1 N2 C14 C15 129.9(10) . . . . no
C1 N2 C14 C19 -52.6(13) . . . . no
C2 N2 C14 C15 -53.9(13) . . . . no
C2 N2 C14 C19 123.5(10) . . . . no
N2 C2 C3 C4 178.1(10) . . . . no
C7 C2 C3 C4 -0.2(15) . . . . no
N2 C2 C7 N1 2.9(10) . . . . no
N2 C2 C7 C6 -176.9(9) . . . . no
C3 C2 C7 N1 -178.5(9) . . . . no
C3 C2 C7 C6 1.8(15) . . . . no
C2 C3 C4 C5 -2.1(17) . . . . no
C3 C4 C5 C6 3.0(19) . . . . no
C4 C5 C6 C7 -1.3(17) . . . . no
C5 C6 C7 N1 179.4(11) . . . . no
C5 C6 C7 C2 -1.0(15) . . . . no
N1 C8 C9 Pt1 2.9(10) . . . . no
N1 C8 C9 C10 -174.6(8) . . . . no
C13 C8 C9 Pt1 -177.1(8) . . . . no
C13 C8 C9 C10 5.5(14) . . . . no
N1 C8 C13 C12 178.1(9) . . . . no
C9 C8 C13 C12 -1.9(15) . . . . no
Pt1 C9 C10 C11 179.0(7) . . . . no
C8 C9 C10 C11 -3.8(13) . . . . no
C9 C10 C11 C12 -1.2(15) . . . . no
C10 C11 C12 C13 4.9(15) . . . . no
C11 C12 C13 C8 -3.3(14) . . . . no
N2 C14 C15 C16 178.2(9) . . . . no
C19 C14 C15 C16 0.9(15) . . . . no
N2 C14 C19 C18 -178.3(9) . . . . no
C15 C14 C19 C18 -0.9(14) . . . . no
C14 C15 C16 C17 0.3(15) . . . . no
C15 C16 C17 C18 -1.3(15) . . . . no
C16 C17 C18 C19 1.2(16) . . . . no
C17 C18 C19 C14 -0.1(15) . . . . no
O1 C21 C22 C23 -175.2(10) . . . . no
O1 C21 C22 C24 5.6(16) . . . . no
C20 C21 C22 C23 5.3(14) . . . . no
C20 C21 C22 C24 -173.9(10) . . . . no
C21 C22 C24 O2 -2.3(17) . . . . no
C21 C22 C24 C25 178.0(9) . . . . no
C23 C22 C24 O2 178.5(10) . . . . no
C23 C22 C24 C25 -1.3(15) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 O2 0.9500 2.5700 3.073(11) 113.00 . yes

# Loop Mechanism for Extra Tables(s)


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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/. 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1011749'
_audit_update_record             
;
2014-07-02 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 N2 O2 Pt'
_chemical_formula_sum            'C30 H32 N2 O2 Pt'
_chemical_formula_weight         647.67
_chemical_compound_source        'see text'

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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.228(3)
_cell_length_b                   13.642(3)
_cell_length_c                   16.0740(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.842(15)
_cell_angle_gamma                90
_cell_volume                     2649.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    198
_cell_measurement_reflns_used    660
_cell_measurement_theta_min      4.83
_cell_measurement_theta_max      26.42
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    5.325
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_T_max  0.438

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Tronnier
;
_diffrn_ambient_temperature      198
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9

# number of measured reflections (redundant set)
_diffrn_reflns_number            46271
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.83
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5397
# number of observed reflections (> n sig(I))
_reflns_number_gt                4283
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  
'SHELXL2013 (Sheldrick, 2013), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY (van de Streek, J. 2006)'
_computing_publication_material  'PLATON (Spek, 2011)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'calc w=1/[σ²(Fo²)+(0.0030P)²+4.7113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     shelxl
_refine_ls_extinction_coef       0.00058(6)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5397
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0378
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.099

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Pt1 Pt Uani 0.66891(1) 0.09241(1) 0.16520(1) 1.000 0.0269(1) d . . .
O1 O Uani 0.66165(19) -0.01095(16) 0.26104(14) 1.000 0.0280(8) d . . .
O2 O Uani 0.8325(2) 0.11207(18) 0.21004(17) 1.000 0.0403(9) d . . .
N1 N Uani 0.4917(3) 0.1331(2) 0.03288(18) 1.000 0.0346(10) d . . .
N2 N Uani 0.4210(2) 0.0446(2) 0.12396(17) 1.000 0.0269(9) d . . .
C1 C Uani 0.5171(3) 0.0870(2) 0.1098(2) 1.000 0.0289(10) d . . .
C2 C Uani 0.3354(4) 0.0610(3) 0.0555(2) 1.000 0.0365(14) d . . .
C3 C Uani 0.2258(4) 0.0319(3) 0.0421(3) 1.000 0.0452(16) d . . .
C4 C Uani 0.1630(4) 0.0582(4) -0.0334(3) 1.000 0.0600(17) d . . .
C5 C Uani 0.2082(5) 0.1113(3) -0.0920(3) 1.000 0.0612(19) d . . .
C6 C Uani 0.3166(5) 0.1426(3) -0.0793(2) 1.000 0.0526(16) d . . .
C7 C Uani 0.3809(4) 0.1168(3) -0.0023(2) 1.000 0.0379(14) d . . .
C8 C Uani 0.5793(4) 0.1889(2) 0.0094(2) 1.000 0.0376(13) d . . .
C9 C Uani 0.6768(4) 0.1798(2) 0.0671(2) 1.000 0.0381(13) d . . .
C10 C Uani 0.7702(4) 0.2304(3) 0.0503(3) 1.000 0.0475(15) d . . .
C11 C Uani 0.7613(5) 0.2906(3) -0.0223(3) 1.000 0.0571(18) d . . .
C12 C Uani 0.6636(5) 0.3003(3) -0.0754(3) 1.000 0.061(2) d . . .
C13 C Uani 0.5705(5) 0.2495(3) -0.0612(3) 1.000 0.0535(16) d . . .
C14 C Uani 0.4004(3) 0.0048(2) 0.2027(2) 1.000 0.0265(11) d . . .
C15 C Uani 0.3492(3) -0.0853(3) 0.2044(2) 1.000 0.0363(11) d . . .
C16 C Uani 0.3249(4) -0.1211(3) 0.2805(3) 1.000 0.0469(16) d . . .
C17 C Uani 0.3518(4) -0.0672(3) 0.3532(3) 1.000 0.0452(14) d . . .
C18 C Uani 0.4026(3) 0.0231(3) 0.3508(2) 1.000 0.0383(14) d . . .
C19 C Uani 0.4270(3) 0.0597(2) 0.2753(2) 1.000 0.0287(11) d . . .
C20 C Uani 0.6340(4) -0.1963(3) 0.3162(3) 1.000 0.0524(14) d . . .
C21 C Uani 0.6711(4) -0.0853(3) 0.4411(2) 1.000 0.0523(14) d . . .
C22 C Uani 0.8212(4) -0.1891(3) 0.4024(3) 1.000 0.0588(17) d . . .
C23 C Uani 0.7188(3) -0.1292(3) 0.3670(2) 1.000 0.0325(11) d . . .
C24 C Uani 0.7444(3) -0.0436(2) 0.3107(2) 1.000 0.0276(10) d . . .
C25 C Uani 0.8521(3) -0.0071(3) 0.3183(2) 1.000 0.0389(12) d . . .
C26 C Uani 0.8896(3) 0.0675(3) 0.2712(3) 1.000 0.0409(14) d . . .
C27 C Uani 1.0117(4) 0.0997(4) 0.2883(3) 1.000 0.0627(19) d . . .
C28 C Uani 1.0754(5) 0.0601(8) 0.3694(4) 1.000 0.144(5) d . . .
C29 C Uani 1.0661(4) 0.0679(4) 0.2141(3) 1.000 0.074(2) d . . .
C30 C Uani 1.0122(6) 0.2123(5) 0.2925(5) 1.000 0.133(4) d . . .
H3 H Uiso 0.19510 -0.00470 0.08310 1.000 0.0540 c R . .
H4 H Uiso 0.08740 0.03920 -0.04490 1.000 0.0720 c R . .
H5 H Uiso 0.16280 0.12730 -0.14360 1.000 0.0730 c R . .
H6 H Uiso 0.34640 0.17970 -0.12060 1.000 0.0630 c R . .
H10 H Uiso 0.83860 0.22460 0.08700 1.000 0.0570 c R . .
H11 H Uiso 0.82470 0.32480 -0.03430 1.000 0.0690 c R . .
H12 H Uiso 0.65960 0.34250 -0.12270 1.000 0.0730 c R . .
H13 H Uiso 0.50250 0.25560 -0.09840 1.000 0.0640 c R . .
H15 H Uiso 0.33080 -0.12230 0.15420 1.000 0.0440 c R . .
H16 H Uiso 0.28970 -0.18290 0.28230 1.000 0.0570 c R . .
H17 H Uiso 0.33540 -0.09220 0.40500 1.000 0.0540 c R . .
H18 H Uiso 0.42080 0.06020 0.40110 1.000 0.0460 c R . .
H19 H Uiso 0.46170 0.12180 0.27350 1.000 0.0340 c R . .
H20A H Uiso 0.61260 -0.24800 0.35290 1.000 0.0790 c R . .
H20B H Uiso 0.66630 -0.22600 0.27010 1.000 0.0790 c R . .
H20C H Uiso 0.56850 -0.15810 0.29300 1.000 0.0790 c R . .
H21A H Uiso 0.60520 -0.04660 0.41990 1.000 0.0780 c R . .
H21B H Uiso 0.72660 -0.04300 0.47380 1.000 0.0780 c R . .
H21C H Uiso 0.65090 -0.13820 0.47710 1.000 0.0780 c R . .
H22A H Uiso 0.79900 -0.24500 0.43420 1.000 0.0880 c R . .
H22B H Uiso 0.87280 -0.14770 0.43970 1.000 0.0880 c R . .
H22C H Uiso 0.85740 -0.21290 0.35590 1.000 0.0880 c R . .
H25 H Uiso 0.90540 -0.03650 0.36020 1.000 0.0470 c R . .
H28A H Uiso 1.07840 -0.01160 0.36640 1.000 0.2160 c R . .
H28B H Uiso 1.03830 0.07950 0.41670 1.000 0.2160 c R . .
H28C H Uiso 1.15070 0.08660 0.37760 1.000 0.2160 c R . .
H29A H Uiso 1.14210 0.09290 0.22110 1.000 0.1110 c R . .
H29B H Uiso 1.02430 0.09420 0.16200 1.000 0.1110 c R . .
H29C H Uiso 1.06720 -0.00380 0.21120 1.000 0.1110 c R . .
H30A H Uiso 0.97360 0.23380 0.33840 1.000 0.1990 c R . .
H30B H Uiso 0.97460 0.23900 0.23900 1.000 0.1990 c R . .
H30C H Uiso 1.08880 0.23590 0.30280 1.000 0.1990 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.100(2) . . yes
Pt1 O2 2.037(3) . . yes
Pt1 C1 1.933(4) . . yes
Pt1 C9 1.991(3) . . yes
O1 C24 1.269(4) . . yes
O2 C26 1.270(5) . . yes
N1 C1 1.379(4) . . yes
N1 C7 1.403(6) . . yes
N1 C8 1.412(5) . . yes
N2 C1 1.360(4) . . yes
N2 C2 1.415(5) . . yes
N2 C14 1.435(4) . . yes
C2 C3 1.383(7) . . no
C2 C7 1.382(6) . . no
C3 C4 1.380(7) . . no
C4 C5 1.370(7) . . no
C5 C6 1.378(8) . . no
C6 C7 1.405(5) . . no
C8 C9 1.399(6) . . no
C8 C13 1.395(5) . . no
C9 C10 1.396(6) . . no
C10 C11 1.417(6) . . no
C11 C12 1.364(8) . . no
C12 C13 1.381(8) . . no
C14 C15 1.382(5) . . no
C14 C19 1.383(4) . . no
C15 C16 1.391(6) . . no
C16 C17 1.377(6) . . no
C17 C18 1.383(6) . . no
C18 C19 1.387(5) . . no
C20 C23 1.523(6) . . no
C21 C23 1.527(5) . . no
C22 C23 1.530(6) . . no
C23 C24 1.539(5) . . no
C24 C25 1.396(5) . . no
C25 C26 1.388(6) . . no
C26 C27 1.540(6) . . no
C27 C28 1.512(9) . . no
C27 C29 1.516(7) . . no
C27 C30 1.538(9) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C25 H25 0.9500 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 88.79(10) . . . yes
O1 Pt1 C1 99.58(11) . . . yes
O1 Pt1 C9 174.61(11) . . . yes
O2 Pt1 C1 171.62(12) . . . yes
O2 Pt1 C9 92.11(16) . . . yes
C1 Pt1 C9 79.51(16) . . . yes
Pt1 O1 C24 125.3(2) . . . yes
Pt1 O2 C26 127.2(2) . . . yes
C1 N1 C7 111.1(3) . . . yes
C1 N1 C8 114.2(3) . . . yes
C7 N1 C8 134.7(3) . . . yes
C1 N2 C2 111.0(3) . . . yes
C1 N2 C14 125.6(3) . . . yes
C2 N2 C14 122.5(3) . . . yes
Pt1 C1 N1 117.6(3) . . . yes
Pt1 C1 N2 137.1(2) . . . yes
N1 C1 N2 105.2(3) . . . yes
N2 C2 C3 131.2(4) . . . yes
N2 C2 C7 106.5(4) . . . yes
C3 C2 C7 122.3(4) . . . no
C2 C3 C4 117.2(4) . . . no
C3 C4 C5 120.9(5) . . . no
C4 C5 C6 122.9(4) . . . no
C5 C6 C7 116.6(4) . . . no
N1 C7 C2 106.3(3) . . . yes
N1 C7 C6 133.6(4) . . . yes
C2 C7 C6 120.1(4) . . . no
N1 C8 C9 112.3(3) . . . yes
N1 C8 C13 124.8(4) . . . yes
C9 C8 C13 122.9(4) . . . no
Pt1 C9 C8 116.0(3) . . . yes
Pt1 C9 C10 126.2(3) . . . yes
C8 C9 C10 117.9(3) . . . no
C9 C10 C11 119.0(4) . . . no
C10 C11 C12 121.4(5) . . . no
C11 C12 C13 120.9(4) . . . no
C8 C13 C12 118.0(5) . . . no
N2 C14 C15 119.7(3) . . . yes
N2 C14 C19 119.3(3) . . . yes
C15 C14 C19 120.9(3) . . . no
C14 C15 C16 119.2(3) . . . no
C15 C16 C17 120.2(4) . . . no
C16 C17 C18 120.1(4) . . . no
C17 C18 C19 120.2(3) . . . no
C14 C19 C18 119.3(3) . . . no
C20 C23 C21 110.1(3) . . . no
C20 C23 C22 109.2(3) . . . no
C20 C23 C24 108.9(3) . . . no
C21 C23 C22 108.0(3) . . . no
C21 C23 C24 107.3(3) . . . no
C22 C23 C24 113.3(3) . . . no
O1 C24 C23 114.9(3) . . . yes
O1 C24 C25 125.5(3) . . . yes
C23 C24 C25 119.6(3) . . . no
C24 C25 C26 126.9(3) . . . no
O2 C26 C25 125.8(3) . . . yes
O2 C26 C27 113.8(4) . . . yes
C25 C26 C27 120.3(4) . . . no
C26 C27 C28 114.1(5) . . . no
C26 C27 C29 108.0(4) . . . no
C26 C27 C30 106.9(4) . . . no
C28 C27 C29 110.2(5) . . . no
C28 C27 C30 108.7(6) . . . no
C29 C27 C30 108.7(5) . . . no
C2 C3 H3 121.00 . . . no
C4 C3 H3 121.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 122.00 . . . no
C7 C6 H6 122.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 121.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C8 C13 H13 121.00 . . . no
C12 C13 H13 121.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C14 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C23 C20 H20A 109.00 . . . no
C23 C20 H20B 109.00 . . . no
C23 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C23 C21 H21A 109.00 . . . no
C23 C21 H21B 109.00 . . . no
C23 C21 H21C 109.00 . . . no
H21A C21 H21B 110.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
C23 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C24 C25 H25 117.00 . . . no
C26 C25 H25 117.00 . . . no
C27 C28 H28A 109.00 . . . no
C27 C28 H28B 110.00 . . . no
C27 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 110.00 . . . no
C27 C29 H29A 109.00 . . . no
C27 C29 H29B 109.00 . . . no
C27 C29 H29C 110.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
C27 C30 H30A 109.00 . . . no
C27 C30 H30B 110.00 . . . no
C27 C30 H30C 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no

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
O2 Pt1 O1 C24 -7.9(2) . . . . no
C1 Pt1 O1 C24 171.6(2) . . . . no
O1 Pt1 O2 C26 2.1(3) . . . . no
C9 Pt1 O2 C26 -172.6(3) . . . . no
O1 Pt1 C1 N1 -168.9(2) . . . . no
C9 Pt1 C1 N1 5.7(2) . . . . no
O1 Pt1 C1 N2 7.7(3) . . . . no
C9 Pt1 C1 N2 -177.7(3) . . . . no
C1 Pt1 C9 C8 -3.2(2) . . . . no
O2 Pt1 C9 C10 -1.5(3) . . . . no
C1 Pt1 C9 C10 178.2(3) . . . . no
O2 Pt1 C9 C8 177.1(2) . . . . no
Pt1 O1 C24 C23 -171.8(2) . . . . no
Pt1 O1 C24 C25 9.5(4) . . . . no
Pt1 O2 C26 C25 2.6(6) . . . . no
Pt1 O2 C26 C27 179.6(3) . . . . no
C7 N1 C1 N2 -2.0(4) . . . . no
C1 N1 C8 C9 4.3(4) . . . . no
C7 N1 C1 Pt1 175.6(2) . . . . no
C8 N1 C7 C6 7.3(7) . . . . no
C7 N1 C8 C13 2.8(6) . . . . no
C8 N1 C1 N2 175.1(3) . . . . no
C1 N1 C8 C13 -173.5(3) . . . . no
C8 N1 C1 Pt1 -7.3(4) . . . . no
C7 N1 C8 C9 -179.5(4) . . . . no
C1 N1 C7 C6 -176.4(4) . . . . no
C1 N1 C7 C2 1.5(4) . . . . no
C8 N1 C7 C2 -174.8(4) . . . . no
C1 N2 C2 C3 179.7(4) . . . . no
C14 N2 C1 Pt1 16.1(5) . . . . no
C2 N2 C1 Pt1 -175.2(3) . . . . no
C2 N2 C14 C15 57.5(5) . . . . no
C14 N2 C1 N1 -167.0(3) . . . . no
C2 N2 C1 N1 1.7(4) . . . . no
C14 N2 C2 C7 168.4(3) . . . . no
C1 N2 C14 C15 -135.0(4) . . . . no
C1 N2 C14 C19 48.4(5) . . . . no
C1 N2 C2 C7 -0.8(4) . . . . no
C2 N2 C14 C19 -119.1(4) . . . . no
C14 N2 C2 C3 -11.2(6) . . . . no
N2 C2 C7 N1 -0.5(4) . . . . no
C7 C2 C3 C4 2.0(6) . . . . no
N2 C2 C3 C4 -178.5(4) . . . . no
N2 C2 C7 C6 177.8(4) . . . . no
C3 C2 C7 N1 179.1(4) . . . . no
C3 C2 C7 C6 -2.6(6) . . . . no
C2 C3 C4 C5 -0.3(7) . . . . no
C3 C4 C5 C6 -1.0(8) . . . . no
C4 C5 C6 C7 0.4(7) . . . . no
C5 C6 C7 N1 179.0(4) . . . . no
C5 C6 C7 C2 1.3(6) . . . . no
C9 C8 C13 C12 1.9(6) . . . . no
N1 C8 C9 C10 179.1(3) . . . . no
N1 C8 C13 C12 179.4(4) . . . . no
C13 C8 C9 C10 -3.2(5) . . . . no
C13 C8 C9 Pt1 178.1(3) . . . . no
N1 C8 C9 Pt1 0.3(4) . . . . no
Pt1 C9 C10 C11 -179.4(3) . . . . no
C8 C9 C10 C11 2.0(6) . . . . no
C9 C10 C11 C12 0.4(7) . . . . no
C10 C11 C12 C13 -1.7(7) . . . . no
C11 C12 C13 C8 0.6(7) . . . . no
C19 C14 C15 C16 -0.4(6) . . . . no
N2 C14 C19 C18 177.2(3) . . . . no
C15 C14 C19 C18 0.5(5) . . . . no
N2 C14 C15 C16 -177.0(4) . . . . no
C14 C15 C16 C17 -0.1(6) . . . . no
C15 C16 C17 C18 0.4(7) . . . . no
C16 C17 C18 C19 -0.2(7) . . . . no
C17 C18 C19 C14 -0.3(6) . . . . no
C20 C23 C24 C25 -143.0(3) . . . . no
C21 C23 C24 O1 -81.0(4) . . . . no
C21 C23 C24 C25 97.8(4) . . . . no
C22 C23 C24 O1 160.0(3) . . . . no
C22 C23 C24 C25 -21.2(5) . . . . no
C20 C23 C24 O1 38.2(4) . . . . no
O1 C24 C25 C26 -3.1(6) . . . . no
C23 C24 C25 C26 178.2(4) . . . . no
C24 C25 C26 C27 179.5(4) . . . . no
C24 C25 C26 O2 -3.7(7) . . . . no
O2 C26 C27 C28 170.2(5) . . . . no
O2 C26 C27 C29 -66.9(5) . . . . no
O2 C26 C27 C30 49.9(6) . . . . no
C25 C26 C27 C28 -12.6(7) . . . . no
C25 C26 C27 C29 110.3(5) . . . . no
C25 C26 C27 C30 -132.8(5) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 O2 0.9500 2.5100 3.030(5) 114.00 . yes

# Loop Mechanism for Extra Tables(s)


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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/. 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1011750'
_audit_update_record             
;
2014-07-02 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 N2 O2 Pt'
_chemical_formula_sum            'C34 H24 N2 O2 Pt'
_chemical_formula_weight         687.63
_chemical_compound_source        'see text'

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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3'
_symmetry_Int_Tables_number      148

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 1/3-x,2/3-y,2/3-z
11 1/3+y,2/3-x+y,2/3-z
12 1/3+x-y,2/3+x,2/3-z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3-x,1/3-y,1/3-z
17 2/3+y,1/3-x+y,1/3-z
18 2/3+x-y,1/3+x,1/3-z

_cell_length_a                   40.894(6)
_cell_length_b                   40.894(6)
_cell_length_c                   9.1730(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13285(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    198
_cell_measurement_reflns_used    753
_cell_measurement_theta_min      4.905
_cell_measurement_theta_max      26.399
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             6048
_exptl_absorpt_coefficient_mu    4.784
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_T_max  0.612

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Tronnier
;
_diffrn_ambient_temperature      198
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9

# number of measured reflections (redundant set)
_diffrn_reflns_number            106735
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.91
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6028
# number of observed reflections (> n sig(I))
_reflns_number_gt                5268
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY (van de Streek, J. 2006)'
_computing_publication_material  'PLATON (Spek, 2011)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+90.4977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6028
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.108

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Pt1 Pt Uani 0.83929(1) 0.15112(1) -0.10875(2) 1.000 0.0237(1) d . . .
O1 O Uani 0.86958(8) 0.12267(8) -0.0893(3) 1.000 0.0301(9) d . . .
O2 O Uani 0.80283(8) 0.11009(8) -0.2481(3) 1.000 0.0280(8) d . . .
N1 N Uani 0.85528(9) 0.21559(9) 0.0598(3) 1.000 0.0241(10) d . . .
N2 N Uani 0.90268(9) 0.20565(9) 0.0935(4) 1.000 0.0259(10) d . . .
C1 C Uani 0.86902(11) 0.19223(11) 0.0220(4) 1.000 0.0251(12) d . . .
C2 C Uani 0.90951(11) 0.23684(11) 0.1808(4) 1.000 0.0260(12) d . . .
C3 C Uani 0.93930(12) 0.25911(12) 0.2712(5) 1.000 0.0311(12) d . . .
C4 C Uani 0.93786(13) 0.28833(12) 0.3427(5) 1.000 0.0344(12) d . . .
C5 C Uani 0.90767(13) 0.29454(12) 0.3231(5) 1.000 0.0318(14) d . . .
C6 C Uani 0.87789(12) 0.27224(12) 0.2314(5) 1.000 0.0299(12) d . . .
C7 C Uani 0.87921(11) 0.24309(11) 0.1591(4) 1.000 0.0247(11) d . . .
C8 C Uani 0.82226(11) 0.20869(11) -0.0189(4) 1.000 0.0248(11) d . . .
C9 C Uani 0.80999(12) 0.17791(11) -0.1139(4) 1.000 0.0267(12) d . . .
C10 C Uani 0.77928(12) 0.16981(13) -0.2016(5) 1.000 0.0313(12) d . . .
C11 C Uani 0.76146(13) 0.19110(13) -0.1950(5) 1.000 0.0354(14) d . . .
C12 C Uani 0.77427(12) 0.22114(13) -0.0987(5) 1.000 0.0358(16) d . . .
C13 C Uani 0.80486(12) 0.23035(12) -0.0096(5) 1.000 0.0316(12) d . . .
C14 C Uani 0.92961(11) 0.19373(11) 0.0686(4) 1.000 0.0256(11) d . . .
C15 C Uani 0.94434(12) 0.18391(12) 0.1866(5) 1.000 0.0324(12) d . . .
C16 C Uani 0.97157(13) 0.17390(13) 0.1614(5) 1.000 0.0372(14) d . . .
C17 C Uani 0.98405(12) 0.17373(13) 0.0219(5) 1.000 0.0379(14) d . . .
C18 C Uani 0.96917(12) 0.18332(13) -0.0936(5) 1.000 0.0364(16) d . . .
C19 C Uani 0.94192(12) 0.19359(12) -0.0710(5) 1.000 0.0297(12) d . . .
C20 C Uani 0.93268(16) 0.04693(16) -0.0411(7) 1.000 0.0583(19) d . . .
C21 C Uani 0.91531(15) 0.03825(16) -0.1749(7) 1.000 0.0532(19) d . . .
C22 C Uani 0.89325(13) 0.05375(13) -0.2168(6) 1.000 0.0402(16) d . . .
C23 C Uani 0.88779(11) 0.07734(11) -0.1235(5) 1.000 0.0303(12) d . . .
C24 C Uani 0.90614(13) 0.08635(13) 0.0111(5) 1.000 0.0398(16) d . . .
C25 C Uani 0.92839(16) 0.07131(16) 0.0518(7) 1.000 0.0544(19) d . . .
C26 C Uani 0.86250(11) 0.09281(11) -0.1589(4) 1.000 0.0272(12) d . . .
C27 C Uani 0.83301(12) 0.07331(12) -0.2587(5) 1.000 0.0293(12) d . . .
C28 C Uani 0.80519(11) 0.08218(11) -0.2974(4) 1.000 0.0252(11) d . . .
C29 C Uani 0.77501(11) 0.05779(11) -0.4024(4) 1.000 0.0273(12) d . . .
C30 C Uani 0.77092(14) 0.02451(14) -0.4611(6) 1.000 0.0429(17) d . . .
C31 C Uani 0.74221(15) 0.00321(15) -0.5586(6) 1.000 0.0486(17) d . . .
C32 C Uani 0.71697(13) 0.01467(13) -0.5987(5) 1.000 0.0408(16) d . . .
C33 C Uani 0.72052(13) 0.04737(13) -0.5434(5) 1.000 0.0374(14) d . . .
C34 C Uani 0.74924(12) 0.06865(13) -0.4445(5) 1.000 0.0344(12) d . . .
H3 H Uiso 0.95980 0.25470 0.28400 1.000 0.0370 c R . .
H4 H Uiso 0.95790 0.30440 0.40620 1.000 0.0410 c R . .
H5 H Uiso 0.90750 0.31470 0.37420 1.000 0.0390 c R . .
H6 H Uiso 0.85740 0.27670 0.21840 1.000 0.0360 c R . .
H10 H Uiso 0.77020 0.14920 -0.26780 1.000 0.0380 c R . .
H11 H Uiso 0.74050 0.18510 -0.25650 1.000 0.0430 c R . .
H12 H Uiso 0.76190 0.23550 -0.09390 1.000 0.0430 c R . .
H13 H Uiso 0.81380 0.25100 0.05630 1.000 0.0380 c R . .
H15 H Uiso 0.93580 0.18410 0.28280 1.000 0.0390 c R . .
H16 H Uiso 0.98180 0.16710 0.24110 1.000 0.0450 c R . .
H17 H Uiso 1.00290 0.16700 0.00570 1.000 0.0460 c R . .
H18 H Uiso 0.97760 0.18290 -0.18970 1.000 0.0440 c R . .
H19 H Uiso 0.93190 0.20040 -0.15110 1.000 0.0360 c R . .
H20 H Uiso 0.94760 0.03630 -0.01210 1.000 0.0700 c R . .
H21 H Uiso 0.91830 0.02170 -0.23880 1.000 0.0640 c R . .
H22 H Uiso 0.88180 0.04810 -0.31040 1.000 0.0490 c R . .
H24 H Uiso 0.90330 0.10300 0.07530 1.000 0.0480 c R . .
H25 H Uiso 0.94080 0.07770 0.14360 1.000 0.0650 c R . .
H27 H Uiso 0.83180 0.05190 -0.30480 1.000 0.0350 c R . .
H30 H Uiso 0.78810 0.01630 -0.43370 1.000 0.0520 c R . .
H31 H Uiso 0.73990 -0.01940 -0.59790 1.000 0.0580 c R . .
H32 H Uiso 0.69710 -0.00020 -0.66480 1.000 0.0490 c R . .
H33 H Uiso 0.70340 0.05550 -0.57240 1.000 0.0450 c R . .
H34 H Uiso 0.75120 0.09110 -0.40510 1.000 0.0410 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.088(4) . . yes
Pt1 O2 2.042(3) . . yes
Pt1 C1 1.923(4) . . yes
Pt1 C9 1.988(5) . . yes
O1 C26 1.276(5) . . yes
O2 C28 1.275(5) . . yes
N1 C1 1.373(6) . . yes
N1 C7 1.397(5) . . yes
N1 C8 1.429(6) . . yes
N2 C1 1.368(6) . . yes
N2 C2 1.411(5) . . yes
N2 C14 1.428(6) . . yes
C2 C3 1.375(6) . . no
C2 C7 1.399(7) . . no
C3 C4 1.390(7) . . no
C4 C5 1.391(8) . . no
C5 C6 1.383(7) . . no
C6 C7 1.389(6) . . no
C8 C9 1.401(5) . . no
C8 C13 1.389(7) . . no
C9 C10 1.385(7) . . no
C10 C11 1.388(8) . . no
C11 C12 1.386(7) . . no
C12 C13 1.380(7) . . no
C14 C15 1.392(6) . . no
C14 C19 1.377(6) . . no
C15 C16 1.385(8) . . no
C16 C17 1.379(7) . . no
C17 C18 1.373(7) . . no
C18 C19 1.389(8) . . no
C20 C21 1.373(9) . . no
C20 C25 1.388(9) . . no
C21 C22 1.391(9) . . no
C22 C23 1.389(7) . . no
C23 C24 1.395(7) . . no
C23 C26 1.493(7) . . no
C24 C25 1.380(9) . . no
C26 C27 1.402(6) . . no
C27 C28 1.402(7) . . no
C28 C29 1.488(6) . . no
C29 C30 1.394(7) . . no
C29 C34 1.387(7) . . no
C30 C31 1.384(8) . . no
C31 C32 1.380(9) . . no
C32 C33 1.368(7) . . no
C33 C34 1.392(7) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C27 H27 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 89.35(13) . . . yes
O1 Pt1 C1 98.16(16) . . . yes
O1 Pt1 C9 176.43(13) . . . yes
O2 Pt1 C1 172.40(18) . . . yes
O2 Pt1 C9 92.53(15) . . . yes
C1 Pt1 C9 79.90(19) . . . yes
Pt1 O1 C26 125.2(3) . . . yes
Pt1 O2 C28 127.3(3) . . . yes
C1 N1 C7 111.1(4) . . . yes
C1 N1 C8 114.2(3) . . . yes
C7 N1 C8 134.5(4) . . . yes
C1 N2 C2 109.9(4) . . . yes
C1 N2 C14 125.4(3) . . . yes
C2 N2 C14 124.2(4) . . . yes
Pt1 C1 N1 117.8(3) . . . yes
Pt1 C1 N2 136.0(3) . . . yes
N1 C1 N2 106.2(3) . . . yes
N2 C2 C3 130.6(5) . . . yes
N2 C2 C7 106.9(4) . . . yes
C3 C2 C7 122.5(4) . . . no
C2 C3 C4 116.7(5) . . . no
C3 C4 C5 121.3(4) . . . no
C4 C5 C6 121.9(4) . . . no
C5 C6 C7 117.2(5) . . . no
N1 C7 C2 105.9(4) . . . yes
N1 C7 C6 133.7(5) . . . yes
C2 C7 C6 120.5(4) . . . no
N1 C8 C9 111.7(4) . . . yes
N1 C8 C13 125.3(4) . . . yes
C9 C8 C13 122.9(4) . . . no
Pt1 C9 C8 115.9(4) . . . yes
Pt1 C9 C10 127.3(3) . . . yes
C8 C9 C10 116.8(4) . . . no
C9 C10 C11 121.5(4) . . . no
C10 C11 C12 120.0(5) . . . no
C11 C12 C13 120.6(5) . . . no
C8 C13 C12 118.3(4) . . . no
N2 C14 C15 119.5(4) . . . yes
N2 C14 C19 119.7(4) . . . yes
C15 C14 C19 120.7(5) . . . no
C14 C15 C16 118.9(4) . . . no
C15 C16 C17 120.7(5) . . . no
C16 C17 C18 119.8(5) . . . no
C17 C18 C19 120.6(4) . . . no
C14 C19 C18 119.4(4) . . . no
C21 C20 C25 120.0(6) . . . no
C20 C21 C22 119.9(6) . . . no
C21 C22 C23 120.8(5) . . . no
C22 C23 C24 118.5(5) . . . no
C22 C23 C26 123.1(4) . . . no
C24 C23 C26 118.4(4) . . . no
C23 C24 C25 120.6(5) . . . no
C20 C25 C24 120.2(6) . . . no
O1 C26 C23 115.0(4) . . . yes
O1 C26 C27 126.1(5) . . . yes
C23 C26 C27 118.8(4) . . . no
C26 C27 C28 126.6(4) . . . no
O2 C28 C27 125.2(4) . . . yes
O2 C28 C29 114.9(4) . . . yes
C27 C28 C29 119.9(4) . . . no
C28 C29 C30 124.0(5) . . . no
C28 C29 C34 118.3(4) . . . no
C30 C29 C34 117.7(4) . . . no
C29 C30 C31 121.0(6) . . . no
C30 C31 C32 120.1(5) . . . no
C31 C32 C33 120.1(5) . . . no
C32 C33 C34 119.8(5) . . . no
C29 C34 C33 121.3(4) . . . no
C2 C3 H3 122.00 . . . no
C4 C3 H3 122.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 121.00 . . . no
C7 C6 H6 121.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C8 C13 H13 121.00 . . . no
C12 C13 H13 121.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 121.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C14 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C21 C20 H20 120.00 . . . no
C25 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C20 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C27 H27 117.00 . . . no
C28 C27 H27 117.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C29 C34 H34 119.00 . . . no
C33 C34 H34 119.00 . . . no

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
O2 Pt1 O1 C26 3.4(3) . . . . no
C1 Pt1 O1 C26 -177.7(3) . . . . no
O1 Pt1 O2 C28 -4.5(3) . . . . no
C9 Pt1 O2 C28 178.5(3) . . . . no
O1 Pt1 C1 N1 -170.2(3) . . . . no
O1 Pt1 C1 N2 9.7(4) . . . . no
C9 Pt1 C1 N1 6.8(3) . . . . no
C9 Pt1 C1 N2 -173.3(4) . . . . no
O2 Pt1 C9 C8 174.2(3) . . . . no
O2 Pt1 C9 C10 -6.6(4) . . . . no
C1 Pt1 C9 C8 -5.0(3) . . . . no
C1 Pt1 C9 C10 174.2(4) . . . . no
Pt1 O1 C26 C23 -178.7(3) . . . . no
Pt1 O1 C26 C27 -1.1(6) . . . . no
Pt1 O2 C28 C27 3.2(6) . . . . no
Pt1 O2 C28 C29 -177.6(2) . . . . no
C7 N1 C1 Pt1 177.8(3) . . . . no
C7 N1 C1 N2 -2.1(4) . . . . no
C8 N1 C1 Pt1 -7.4(4) . . . . no
C8 N1 C1 N2 172.7(3) . . . . no
C1 N1 C7 C2 1.4(4) . . . . no
C1 N1 C7 C6 -178.6(4) . . . . no
C8 N1 C7 C2 -172.0(4) . . . . no
C8 N1 C7 C6 8.0(7) . . . . no
C1 N1 C8 C9 2.9(5) . . . . no
C1 N1 C8 C13 -174.4(4) . . . . no
C7 N1 C8 C9 176.1(4) . . . . no
C7 N1 C8 C13 -1.1(7) . . . . no
C2 N2 C1 Pt1 -177.8(3) . . . . no
C2 N2 C1 N1 2.1(4) . . . . no
C14 N2 C1 Pt1 10.6(6) . . . . no
C14 N2 C1 N1 -169.6(3) . . . . no
C1 N2 C2 C3 179.8(4) . . . . no
C1 N2 C2 C7 -1.3(4) . . . . no
C14 N2 C2 C3 -8.5(7) . . . . no
C14 N2 C2 C7 170.5(4) . . . . no
C1 N2 C14 C15 -131.0(4) . . . . no
C1 N2 C14 C19 51.7(6) . . . . no
C2 N2 C14 C15 58.5(5) . . . . no
C2 N2 C14 C19 -118.8(4) . . . . no
N2 C2 C3 C4 179.5(4) . . . . no
C7 C2 C3 C4 0.7(6) . . . . no
N2 C2 C7 N1 -0.1(4) . . . . no
N2 C2 C7 C6 179.9(4) . . . . no
C3 C2 C7 N1 179.0(4) . . . . no
C3 C2 C7 C6 -1.0(6) . . . . no
C2 C3 C4 C5 0.0(7) . . . . no
C3 C4 C5 C6 -0.4(7) . . . . no
C4 C5 C6 C7 0.1(7) . . . . no
C5 C6 C7 N1 -179.5(4) . . . . no
C5 C6 C7 C2 0.6(6) . . . . no
N1 C8 C9 Pt1 2.6(4) . . . . no
N1 C8 C9 C10 -176.7(4) . . . . no
C13 C8 C9 Pt1 179.9(3) . . . . no
C13 C8 C9 C10 0.6(6) . . . . no
N1 C8 C13 C12 176.6(4) . . . . no
C9 C8 C13 C12 -0.4(7) . . . . no
Pt1 C9 C10 C11 -179.5(4) . . . . no
C8 C9 C10 C11 -0.3(6) . . . . no
C9 C10 C11 C12 -0.2(7) . . . . no
C10 C11 C12 C13 0.5(7) . . . . no
C11 C12 C13 C8 -0.2(7) . . . . no
N2 C14 C15 C16 -177.4(4) . . . . no
C19 C14 C15 C16 -0.1(6) . . . . no
N2 C14 C19 C18 177.6(4) . . . . no
C15 C14 C19 C18 0.4(6) . . . . no
C14 C15 C16 C17 0.2(7) . . . . no
C15 C16 C17 C18 -0.5(7) . . . . no
C16 C17 C18 C19 0.7(7) . . . . no
C17 C18 C19 C14 -0.6(7) . . . . no
C25 C20 C21 C22 -0.4(9) . . . . no
C21 C20 C25 C24 1.2(9) . . . . no
C20 C21 C22 C23 -1.5(8) . . . . no
C21 C22 C23 C24 2.5(7) . . . . no
C21 C22 C23 C26 -176.1(5) . . . . no
C22 C23 C24 C25 -1.7(7) . . . . no
C26 C23 C24 C25 176.9(5) . . . . no
C22 C23 C26 O1 -158.0(4) . . . . no
C22 C23 C26 C27 24.2(6) . . . . no
C24 C23 C26 O1 23.5(6) . . . . no
C24 C23 C26 C27 -154.3(4) . . . . no
C23 C24 C25 C20 -0.1(8) . . . . no
O1 C26 C27 C28 -2.1(7) . . . . no
C23 C26 C27 C28 175.5(4) . . . . no
C26 C27 C28 O2 1.0(7) . . . . no
C26 C27 C28 C29 -178.2(4) . . . . no
O2 C28 C29 C30 -175.4(4) . . . . no
O2 C28 C29 C34 4.4(6) . . . . no
C27 C28 C29 C30 3.8(6) . . . . no
C27 C28 C29 C34 -176.4(4) . . . . no
C28 C29 C30 C31 -179.9(5) . . . . no
C34 C29 C30 C31 0.3(7) . . . . no
C28 C29 C34 C33 179.4(4) . . . . no
C30 C29 C34 C33 -0.8(7) . . . . no
C29 C30 C31 C32 -0.3(8) . . . . no
C30 C31 C32 C33 0.7(8) . . . . no
C31 C32 C33 C34 -1.2(7) . . . . no
C32 C33 C34 C29 1.3(7) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 O2 0.9500 2.5500 3.070(6) 115.00 . yes
C34 H34 O2 0.9500 2.3400 2.685(6) 100.00 . yes

# End of Crystallographic Information File
# start Validation Reply Form
_vrf_PLAT601_Compound_6          
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of.......      795 Ang3       
RESPONSE: This is due to the usage of the SQUEEZE routine.
;
# end Validation Reply Form


# Loop Mechanism for Extra Tables(s)


_solvent_accessible_voids        
;
The unit cell contains one methylene chloride molecule 
which has been treated as a diffuse contribution to 
the overall scattering without specific atom positions 
by SQUEEZE/PLATON.
;


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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/. 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 1011751'
_audit_update_record             
;
2014-07-02 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 N2 O2 Pt'
_chemical_formula_sum            'C40 H36 N2 O2 Pt'
_chemical_formula_weight         771.80
_chemical_compound_source        'see text'

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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.0790(15)
_cell_length_b                   12.265(1)
_cell_length_c                   13.0310(12)
_cell_angle_alpha                71.096(5)
_cell_angle_beta                 89.240(9)
_cell_angle_gamma                66.502(8)
_cell_volume                     1659.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    198
_cell_measurement_reflns_used    992
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      26.40
_cell_special_details            
;
;

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.260
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    4.264
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_T_max  0.401

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Tronnier
;
_diffrn_ambient_temperature      198
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9

# number of measured reflections (redundant set)
_diffrn_reflns_number            37065
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6797
# number of observed reflections (> n sig(I))
_reflns_number_gt                5732
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  
'SHELXL2013 (Sheldrick, 2013), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY (van de Streek, J. 2006)'
_computing_publication_material  'PLATON (Spek, 2011)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'calc w=1/[σ²(Fo²)+(0.0169P)²+1.7129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6797
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.110

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Pt1 Pt Uani 0.53375(1) 0.21693(1) 0.83959(1) 1.000 0.0234(1) d . . .
O1 O Uani 0.64942(19) 0.0747(2) 0.78601(17) 1.000 0.0294(7) d . . .
O2 O Uani 0.43555(19) 0.3107(2) 0.68728(16) 1.000 0.0279(7) d . . .
N1 N Uani 0.5723(2) 0.2210(2) 1.0521(2) 1.000 0.0258(9) d . . .
N2 N Uani 0.7094(2) 0.0411(2) 1.0482(2) 1.000 0.0272(8) d . . .
C1 C Uani 0.6144(3) 0.1490(3) 0.9870(2) 1.000 0.0257(10) d . . .
C2 C Uani 0.7272(3) 0.0432(3) 1.1536(2) 1.000 0.0260(11) d . . .
C3 C Uani 0.8102(3) -0.0472(3) 1.2436(3) 1.000 0.0341(11) d . . .
C4 C Uani 0.8033(3) -0.0173(4) 1.3381(3) 1.000 0.0388(11) d . . .
C5 C Uani 0.7189(3) 0.0983(4) 1.3405(3) 1.000 0.0378(13) d . . .
C6 C Uani 0.6368(3) 0.1881(3) 1.2509(3) 1.000 0.0335(11) d . . .
C7 C Uani 0.6408(3) 0.1582(3) 1.1560(2) 1.000 0.0257(10) d . . .
C8 C Uani 0.4680(3) 0.3373(3) 1.0026(3) 1.000 0.0281(10) d . . .
C9 C Uani 0.4315(3) 0.3529(3) 0.8949(2) 1.000 0.0261(10) d . . .
C10 C Uani 0.3297(3) 0.4630(3) 0.8384(3) 1.000 0.0326(11) d . . .
C11 C Uani 0.2689(3) 0.5522(3) 0.8870(3) 1.000 0.0391(12) d . . .
C12 C Uani 0.3087(3) 0.5333(3) 0.9926(3) 1.000 0.0398(12) d . . .
C13 C Uani 0.4098(3) 0.4242(3) 1.0526(3) 1.000 0.0344(11) d . . .
C14 C Uani 0.7833(3) -0.0630(3) 1.0131(2) 1.000 0.0271(10) d . . .
C15 C Uani 0.7529(3) -0.1623(3) 1.0296(3) 1.000 0.0408(12) d . . .
C16 C Uani 0.8241(4) -0.2610(4) 0.9958(3) 1.000 0.0520(16) d . . .
C17 C Uani 0.9248(4) -0.2589(4) 0.9461(3) 1.000 0.0492(14) d . . .
C18 C Uani 0.9549(3) -0.1587(4) 0.9304(3) 1.000 0.0427(14) d . . .
C19 C Uani 0.8836(3) -0.0592(3) 0.9639(3) 1.000 0.0341(12) d . . .
C20 C Uani 1.0625(4) -0.3261(4) 0.6184(3) 1.000 0.0532(14) d . . .
C21 C Uani 0.9521(3) -0.2220(3) 0.6359(3) 1.000 0.0336(11) d . . .
C22 C Uani 0.9535(3) -0.1079(3) 0.6295(3) 1.000 0.0338(11) d . . .
C23 C Uani 0.8526(3) -0.0113(3) 0.6455(3) 1.000 0.0281(10) d . . .
C24 C Uani 0.8590(3) 0.1101(4) 0.6413(3) 1.000 0.0482(14) d . . .
C25 C Uani 0.7472(3) -0.0301(3) 0.6678(2) 1.000 0.0233(10) d . . .
C26 C Uani 0.7436(3) -0.1444(3) 0.6741(3) 1.000 0.0315(11) d . . .
C27 C Uani 0.6308(4) -0.1664(4) 0.7005(4) 1.000 0.0582(17) d . . .
C28 C Uani 0.8469(3) -0.2383(3) 0.6586(3) 1.000 0.0363(11) d . . .
C29 C Uani 0.6415(3) 0.0732(3) 0.6893(3) 1.000 0.0243(10) d . . .
C30 C Uani 0.5493(3) 0.1619(3) 0.6029(2) 1.000 0.0254(10) d . . .
C31 C Uani 0.4580(3) 0.2745(3) 0.6043(2) 1.000 0.0237(10) d . . .
C32 C Uani 0.3774(3) 0.3694(3) 0.5006(3) 1.000 0.0263(11) d . . .
C33 C Uani 0.4260(3) 0.4292(3) 0.4131(2) 1.000 0.0280(10) d . . .
C34 C Uani 0.5597(3) 0.3994(3) 0.4184(3) 1.000 0.0354(12) d . . .
C35 C Uani 0.3468(4) 0.5231(3) 0.3218(3) 1.000 0.0380(13) d . . .
C36 C Uani 0.2230(4) 0.5600(3) 0.3143(3) 1.000 0.0420(14) d . . .
C37 C Uani 0.1385(4) 0.6639(4) 0.2131(3) 1.000 0.0681(16) d . . .
C38 C Uani 0.1772(3) 0.4999(3) 0.4009(3) 1.000 0.0406(12) d . . .
C39 C Uani 0.2516(3) 0.4043(3) 0.4953(3) 1.000 0.0329(11) d . . .
C40 C Uani 0.1982(3) 0.3397(4) 0.5877(3) 1.000 0.0476(16) d . . .
H3 H Uiso 0.86870 -0.12540 1.24080 1.000 0.0410 c R . .
H4 H Uiso 0.85750 -0.07710 1.40240 1.000 0.0470 c R . .
H5 H Uiso 0.71790 0.11600 1.40640 1.000 0.0450 c R . .
H6 H Uiso 0.57980 0.26710 1.25350 1.000 0.0400 c R . .
H10 H Uiso 0.30120 0.47750 0.76550 1.000 0.0390 c R . .
H11 H Uiso 0.19940 0.62670 0.84720 1.000 0.0470 c R . .
H12 H Uiso 0.26680 0.59530 1.02470 1.000 0.0480 c R . .
H13 H Uiso 0.43770 0.41010 1.12550 1.000 0.0410 c R . .
H15 H Uiso 0.68340 -0.16370 1.06400 1.000 0.0490 c R . .
H16 H Uiso 0.80350 -0.33080 1.00690 1.000 0.0630 c R . .
H17 H Uiso 0.97340 -0.32680 0.92260 1.000 0.0590 c R . .
H18 H Uiso 1.02470 -0.15750 0.89650 1.000 0.0510 c R . .
H19 H Uiso 0.90380 0.01080 0.95300 1.000 0.0410 c R . .
H20A H Uiso 1.07300 -0.40810 0.67180 1.000 0.0790 c R . .
H20B H Uiso 1.13500 -0.31120 0.62780 1.000 0.0790 c R . .
H20C H Uiso 1.05110 -0.32650 0.54420 1.000 0.0790 c R . .
H22 H Uiso 1.02530 -0.09510 0.61370 1.000 0.0410 c R . .
H24A H Uiso 0.78610 0.18250 0.59630 1.000 0.0720 c R . .
H24B H Uiso 0.93160 0.11460 0.60930 1.000 0.0720 c R . .
H24C H Uiso 0.86340 0.11240 0.71560 1.000 0.0720 c R . .
H27A H Uiso 0.61830 -0.17070 0.77590 1.000 0.0870 c R . .
H27B H Uiso 0.64040 -0.24640 0.69250 1.000 0.0870 c R . .
H27C H Uiso 0.56010 -0.09640 0.65020 1.000 0.0870 c R . .
H28 H Uiso 0.84510 -0.31670 0.66390 1.000 0.0430 c R . .
H30 H Uiso 0.54950 0.14340 0.53750 1.000 0.0300 c R . .
H34A H Uiso 0.59040 0.39210 0.49080 1.000 0.0530 c R . .
H34B H Uiso 0.57210 0.46760 0.36200 1.000 0.0530 c R . .
H34C H Uiso 0.60380 0.31920 0.40610 1.000 0.0530 c R . .
H35 H Uiso 0.37940 0.56330 0.26200 1.000 0.0460 c R . .
H37A H Uiso 0.10820 0.62600 0.17080 1.000 0.1020 c R . .
H37B H Uiso 0.18320 0.70870 0.16790 1.000 0.1020 c R . .
H37C H Uiso 0.06960 0.72380 0.23540 1.000 0.1020 c R . .
H38 H Uiso 0.09180 0.52420 0.39620 1.000 0.0480 c R . .
H40A H Uiso 0.24720 0.24790 0.61280 1.000 0.0710 c R . .
H40B H Uiso 0.11450 0.35850 0.56210 1.000 0.0710 c R . .
H40C H Uiso 0.19810 0.37060 0.64820 1.000 0.0710 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.074(2) . . yes
Pt1 O2 2.041(2) . . yes
Pt1 C1 1.923(3) . . yes
Pt1 C9 1.985(3) . . yes
O1 C29 1.272(4) . . yes
O2 C31 1.283(4) . . yes
N1 C1 1.369(4) . . yes
N1 C7 1.399(4) . . yes
N1 C8 1.425(4) . . yes
N2 C1 1.354(4) . . yes
N2 C2 1.403(4) . . yes
N2 C14 1.447(4) . . yes
C2 C3 1.383(5) . . no
C2 C7 1.391(5) . . no
C3 C4 1.387(5) . . no
C4 C5 1.388(7) . . no
C5 C6 1.373(5) . . no
C6 C7 1.394(5) . . no
C8 C9 1.406(5) . . no
C8 C13 1.377(5) . . no
C9 C10 1.390(5) . . no
C10 C11 1.390(5) . . no
C11 C12 1.379(5) . . no
C12 C13 1.392(5) . . no
C14 C15 1.360(5) . . no
C14 C19 1.373(5) . . no
C15 C16 1.380(6) . . no
C16 C17 1.376(7) . . no
C17 C18 1.370(7) . . no
C18 C19 1.385(6) . . no
C20 C21 1.511(6) . . no
C21 C22 1.382(5) . . no
C21 C28 1.377(6) . . no
C22 C23 1.391(5) . . no
C23 C24 1.505(6) . . no
C23 C25 1.393(5) . . no
C25 C26 1.396(5) . . no
C25 C29 1.498(5) . . no
C26 C27 1.506(6) . . no
C26 C28 1.386(5) . . no
C29 C30 1.402(5) . . no
C30 C31 1.388(5) . . no
C31 C32 1.497(5) . . no
C32 C33 1.402(5) . . no
C32 C39 1.401(6) . . no
C33 C34 1.504(6) . . no
C33 C35 1.386(5) . . no
C35 C36 1.373(7) . . no
C36 C37 1.521(6) . . no
C36 C38 1.376(6) . . no
C38 C39 1.397(5) . . no
C39 C40 1.504(5) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C22 H22 0.9500 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28 0.9500 . . no
C30 H30 0.9500 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C35 H35 0.9500 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C38 H38 0.9500 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 89.68(9) . . . yes
O1 Pt1 C1 97.77(12) . . . yes
O1 Pt1 C9 176.69(13) . . . yes
O2 Pt1 C1 172.38(12) . . . yes
O2 Pt1 C9 92.62(10) . . . yes
C1 Pt1 C9 79.87(13) . . . yes
Pt1 O1 C29 125.4(2) . . . yes
Pt1 O2 C31 126.0(2) . . . yes
C1 N1 C7 110.5(3) . . . yes
C1 N1 C8 114.8(3) . . . yes
C7 N1 C8 134.6(3) . . . yes
C1 N2 C2 109.9(3) . . . yes
C1 N2 C14 126.4(2) . . . yes
C2 N2 C14 123.7(3) . . . yes
Pt1 C1 N1 117.8(2) . . . yes
Pt1 C1 N2 135.5(2) . . . yes
N1 C1 N2 106.7(2) . . . yes
N2 C2 C3 130.2(3) . . . yes
N2 C2 C7 107.1(2) . . . yes
C3 C2 C7 122.7(3) . . . no
C2 C3 C4 116.3(3) . . . no
C3 C4 C5 121.3(4) . . . no
C4 C5 C6 122.3(4) . . . no
C5 C6 C7 117.1(3) . . . no
N1 C7 C2 105.8(2) . . . yes
N1 C7 C6 133.9(3) . . . yes
C2 C7 C6 120.3(3) . . . no
N1 C8 C9 111.2(3) . . . yes
N1 C8 C13 125.0(3) . . . yes
C9 C8 C13 123.8(3) . . . no
Pt1 C9 C8 116.2(3) . . . yes
Pt1 C9 C10 127.4(2) . . . yes
C8 C9 C10 116.4(3) . . . no
C9 C10 C11 121.0(3) . . . no
C10 C11 C12 120.5(3) . . . no
C11 C12 C13 120.6(3) . . . no
C8 C13 C12 117.7(3) . . . no
N2 C14 C15 119.8(3) . . . yes
N2 C14 C19 118.8(3) . . . yes
C15 C14 C19 121.4(3) . . . no
C14 C15 C16 119.3(4) . . . no
C15 C16 C17 120.3(4) . . . no
C16 C17 C18 119.9(4) . . . no
C17 C18 C19 120.0(4) . . . no
C14 C19 C18 119.1(4) . . . no
C20 C21 C22 121.2(4) . . . no
C20 C21 C28 120.8(4) . . . no
C22 C21 C28 118.1(3) . . . no
C21 C22 C23 121.8(4) . . . no
C22 C23 C24 120.2(4) . . . no
C22 C23 C25 119.0(3) . . . no
C24 C23 C25 120.9(3) . . . no
C23 C25 C26 120.2(3) . . . no
C23 C25 C29 117.9(3) . . . no
C26 C25 C29 121.8(3) . . . no
C25 C26 C27 120.5(4) . . . no
C25 C26 C28 118.7(4) . . . no
C27 C26 C28 120.8(4) . . . no
C21 C28 C26 122.3(3) . . . no
O1 C29 C25 114.5(3) . . . yes
O1 C29 C30 126.3(3) . . . yes
C25 C29 C30 119.1(3) . . . no
C29 C30 C31 125.8(3) . . . no
O2 C31 C30 126.5(3) . . . yes
O2 C31 C32 113.8(3) . . . yes
C30 C31 C32 119.7(3) . . . no
C31 C32 C33 120.5(3) . . . no
C31 C32 C39 118.9(3) . . . no
C33 C32 C39 120.5(3) . . . no
C32 C33 C34 121.9(3) . . . no
C32 C33 C35 118.5(4) . . . no
C34 C33 C35 119.5(3) . . . no
C33 C35 C36 122.5(4) . . . no
C35 C36 C37 121.2(4) . . . no
C35 C36 C38 118.1(4) . . . no
C37 C36 C38 120.7(4) . . . no
C36 C38 C39 122.5(4) . . . no
C32 C39 C38 118.0(3) . . . no
C32 C39 C40 121.1(3) . . . no
C38 C39 C40 120.9(3) . . . no
C2 C3 H3 122.00 . . . no
C4 C3 H3 122.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 121.00 . . . no
C7 C6 H6 121.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 119.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C8 C13 H13 121.00 . . . no
C12 C13 H13 121.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C14 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C21 C20 H20A 109.00 . . . no
C21 C20 H20B 109.00 . . . no
C21 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 119.00 . . . no
C23 C24 H24A 109.00 . . . no
C23 C24 H24B 109.00 . . . no
C23 C24 H24C 110.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C26 C27 H27A 110.00 . . . no
C26 C27 H27B 110.00 . . . no
C26 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C21 C28 H28 119.00 . . . no
C26 C28 H28 119.00 . . . no
C29 C30 H30 117.00 . . . no
C31 C30 H30 117.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 110.00 . . . no
C33 C34 H34C 110.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 110.00 . . . no
C33 C35 H35 119.00 . . . no
C36 C35 H35 119.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C36 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 110.00 . . . no
C36 C38 H38 119.00 . . . no
C39 C38 H38 119.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C39 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 110.00 . . . no
H40B C40 H40C 109.00 . . . no

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
O2 Pt1 O1 C29 1.2(3) . . . . no
C1 Pt1 O1 C29 -177.2(3) . . . . no
O1 Pt1 O2 C31 -0.6(3) . . . . no
C9 Pt1 O2 C31 177.0(3) . . . . no
O1 Pt1 C1 N1 174.7(3) . . . . no
C9 Pt1 C1 N1 -3.0(3) . . . . no
O1 Pt1 C1 N2 -4.8(4) . . . . no
C9 Pt1 C1 N2 177.5(4) . . . . no
C1 Pt1 C9 C8 2.6(3) . . . . no
O2 Pt1 C9 C10 2.4(4) . . . . no
C1 Pt1 C9 C10 -179.0(4) . . . . no
O2 Pt1 C9 C8 -176.0(3) . . . . no
Pt1 O1 C29 C25 171.1(2) . . . . no
Pt1 O1 C29 C30 -4.7(5) . . . . no
Pt1 O2 C31 C32 -174.2(2) . . . . no
Pt1 O2 C31 C30 3.5(5) . . . . no
C8 N1 C7 C6 -3.5(7) . . . . no
C8 N1 C1 N2 -177.5(3) . . . . no
C1 N1 C7 C6 180.0(4) . . . . no
C1 N1 C8 C9 -0.6(4) . . . . no
C7 N1 C1 N2 -0.2(4) . . . . no
C7 N1 C8 C9 -177.0(3) . . . . no
C8 N1 C7 C2 176.1(4) . . . . no
C1 N1 C8 C13 179.6(4) . . . . no
C8 N1 C1 Pt1 2.8(4) . . . . no
C1 N1 C7 C2 -0.4(4) . . . . no
C7 N1 C8 C13 3.2(6) . . . . no
C7 N1 C1 Pt1 -179.9(2) . . . . no
C2 N2 C1 Pt1 -179.7(3) . . . . no
C14 N2 C1 Pt1 0.1(6) . . . . no
C14 N2 C2 C7 179.1(3) . . . . no
C14 N2 C2 C3 -2.0(6) . . . . no
C2 N2 C14 C19 -92.1(4) . . . . no
C1 N2 C2 C7 -1.1(4) . . . . no
C2 N2 C14 C15 87.6(4) . . . . no
C1 N2 C14 C19 88.1(4) . . . . no
C1 N2 C14 C15 -92.1(4) . . . . no
C14 N2 C1 N1 -179.4(3) . . . . no
C1 N2 C2 C3 177.8(4) . . . . no
C2 N2 C1 N1 0.8(4) . . . . no
N2 C2 C3 C4 -178.9(4) . . . . no
N2 C2 C7 C6 -179.4(3) . . . . no
C7 C2 C3 C4 -0.1(6) . . . . no
N2 C2 C7 N1 0.9(4) . . . . no
C3 C2 C7 N1 -178.1(3) . . . . no
C3 C2 C7 C6 1.5(6) . . . . no
C2 C3 C4 C5 -1.2(6) . . . . no
C3 C4 C5 C6 1.1(6) . . . . no
C4 C5 C6 C7 0.4(6) . . . . no
C5 C6 C7 N1 177.9(4) . . . . no
C5 C6 C7 C2 -1.7(6) . . . . no
C9 C8 C13 C12 0.3(6) . . . . no
N1 C8 C13 C12 -179.9(3) . . . . no
N1 C8 C9 C10 179.6(3) . . . . no
C13 C8 C9 C10 -0.6(6) . . . . no
N1 C8 C9 Pt1 -1.9(4) . . . . no
C13 C8 C9 Pt1 178.0(3) . . . . no
Pt1 C9 C10 C11 -178.0(3) . . . . no
C8 C9 C10 C11 0.4(6) . . . . no
C9 C10 C11 C12 0.2(6) . . . . no
C10 C11 C12 C13 -0.5(6) . . . . no
C11 C12 C13 C8 0.3(6) . . . . no
N2 C14 C19 C18 179.8(3) . . . . no
C19 C14 C15 C16 -0.3(5) . . . . no
C15 C14 C19 C18 0.1(5) . . . . no
N2 C14 C15 C16 -180.0(3) . . . . no
C14 C15 C16 C17 0.1(6) . . . . no
C15 C16 C17 C18 0.2(6) . . . . no
C16 C17 C18 C19 -0.4(6) . . . . no
C17 C18 C19 C14 0.3(6) . . . . no
C28 C21 C22 C23 0.1(6) . . . . no
C20 C21 C28 C26 -179.4(3) . . . . no
C20 C21 C22 C23 -180.0(3) . . . . no
C22 C21 C28 C26 0.5(6) . . . . no
C21 C22 C23 C25 -0.5(5) . . . . no
C21 C22 C23 C24 178.1(3) . . . . no
C22 C23 C25 C29 177.5(3) . . . . no
C24 C23 C25 C26 -178.4(3) . . . . no
C24 C23 C25 C29 -1.0(5) . . . . no
C22 C23 C25 C26 0.1(5) . . . . no
C23 C25 C26 C27 178.7(3) . . . . no
C23 C25 C29 C30 95.6(4) . . . . no
C26 C25 C29 O1 96.9(4) . . . . no
C26 C25 C29 C30 -87.1(4) . . . . no
C23 C25 C29 O1 -80.5(4) . . . . no
C23 C25 C26 C28 0.5(5) . . . . no
C29 C25 C26 C28 -176.8(3) . . . . no
C29 C25 C26 C27 1.4(5) . . . . no
C27 C26 C28 C21 -179.1(4) . . . . no
C25 C26 C28 C21 -0.8(5) . . . . no
O1 C29 C30 C31 7.7(6) . . . . no
C25 C29 C30 C31 -167.8(4) . . . . no
C29 C30 C31 C32 170.5(4) . . . . no
C29 C30 C31 O2 -7.1(6) . . . . no
O2 C31 C32 C33 113.6(4) . . . . no
O2 C31 C32 C39 -61.8(5) . . . . no
C30 C31 C32 C33 -64.3(5) . . . . no
C30 C31 C32 C39 120.4(4) . . . . no
C31 C32 C33 C34 1.2(5) . . . . no
C31 C32 C33 C35 -175.3(3) . . . . no
C39 C32 C33 C34 176.5(3) . . . . no
C39 C32 C33 C35 0.0(5) . . . . no
C31 C32 C39 C38 175.3(3) . . . . no
C31 C32 C39 C40 -5.6(5) . . . . no
C33 C32 C39 C38 -0.1(5) . . . . no
C33 C32 C39 C40 179.0(3) . . . . no
C32 C33 C35 C36 0.4(5) . . . . no
C34 C33 C35 C36 -176.2(3) . . . . no
C33 C35 C36 C37 179.7(4) . . . . no
C33 C35 C36 C38 -0.6(6) . . . . no
C35 C36 C38 C39 0.4(6) . . . . no
C37 C36 C38 C39 -179.9(4) . . . . no
C36 C38 C39 C32 -0.1(6) . . . . no
C36 C38 C39 C40 -179.2(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 O2 0.9500 2.5500 3.068(4) 114.00 . yes
C34 H34B O2 0.9800 2.5500 3.396(4) 145.00 2_666 yes

# Loop Mechanism for Extra Tables(s)


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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/. 
# 
# 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_compound_11
_database_code_depnum_ccdc_archive 'CCDC 1011752'
_audit_update_record             
;
2014-07-02 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H38 N2 O2 Pt'
_chemical_formula_sum            'C41 H38 N2 O2 Pt'
_chemical_formula_weight         785.81
_chemical_compound_source        'see text'

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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.545(3)
_cell_length_b                   13.434(2)
_cell_length_c                   25.0600(19)
_cell_angle_alpha                104.184(12)
_cell_angle_beta                 91.124(11)
_cell_angle_gamma                90.253(15)
_cell_volume                     3441.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    198
_cell_measurement_reflns_used    261
_cell_measurement_theta_min      2.089
_cell_measurement_theta_max      25.514
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.540
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    4.115
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_T_max  0.216

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Tronnier
scanspeed                           4 s per frame
dx                                  40 mm
1088 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      198
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9

# number of measured reflections (redundant set)
_diffrn_reflns_number            44960
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_full        25.51
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             11747
# number of observed reflections (> n sig(I))
_reflns_number_gt                6843
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY (van de Streek, J. 2006)'
_computing_publication_material  'PLATON (Spek, 2011)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'calc w=1/[σ²(Fo²)+(0.0549P)²+31.7997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         11747
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.673
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.293

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Pt1 Pt Uani 0.54018(4) 0.70172(3) 0.18071(2) 1.000 0.0226(2) d . . .
O1 O Uani 0.4163(8) 0.7724(6) 0.2414(3) 1.000 0.030(3) d . . .
O2 O Uani 0.4374(7) 0.7573(6) 0.1236(3) 1.000 0.028(3) d . . .
N1 N Uani 0.7571(9) 0.5909(7) 0.2016(4) 1.000 0.027(3) d . . .
N2 N Uani 0.6588(9) 0.6396(7) 0.2800(4) 1.000 0.024(3) d . . .
C1 C Uani 0.6546(11) 0.6433(9) 0.2268(5) 1.000 0.028(4) d . . .
C2 C Uani 0.7649(11) 0.5817(9) 0.2888(5) 1.000 0.025(4) d . . .
C3 C Uani 0.8066(12) 0.5553(9) 0.3359(5) 1.000 0.033(5) d . . .
C4 C Uani 0.9129(14) 0.4941(11) 0.3317(7) 1.000 0.051(6) d . . .
C5 C Uani 0.9729(14) 0.4621(11) 0.2814(7) 1.000 0.048(6) d . . .
C6 C Uani 0.9339(13) 0.4891(9) 0.2341(6) 1.000 0.042(5) d . . .
C7 C Uani 0.8270(11) 0.5508(9) 0.2390(5) 1.000 0.025(4) d . . .
C8 C Uani 0.7669(11) 0.5865(8) 0.1450(5) 1.000 0.024(4) d . . .
C9 C Uani 0.6645(12) 0.6347(8) 0.1252(5) 1.000 0.027(4) d . . .
C10 C Uani 0.6615(13) 0.6332(9) 0.0695(5) 1.000 0.035(5) d . . .
C11 C Uani 0.7600(14) 0.5829(11) 0.0355(6) 1.000 0.044(5) d . . .
C12 C Uani 0.8572(14) 0.5399(11) 0.0559(7) 1.000 0.050(6) d . . .
C13 C Uani 0.8647(13) 0.5409(10) 0.1119(6) 1.000 0.041(5) d . . .
C14 C Uani 0.5662(11) 0.6828(9) 0.3219(5) 1.000 0.027(4) d . . .
C15 C Uani 0.6024(12) 0.7876(10) 0.3564(5) 1.000 0.032(5) d . . .
C16 C Uani 0.7249(12) 0.8238(10) 0.3654(6) 1.000 0.040(5) d . . .
C17 C Uani 0.7506(13) 0.9168(10) 0.4010(6) 1.000 0.042(5) d . . .
C18 C Uani 0.6541(14) 0.9765(10) 0.4294(6) 1.000 0.044(5) d . . .
C19 C Uani 0.5313(14) 0.9414(10) 0.4201(6) 1.000 0.041(5) d . . .
C20 C Uani 0.5056(12) 0.8496(9) 0.3844(5) 1.000 0.032(5) d . . .
C21 C Uani 0.1039(14) 1.0140(12) 0.4460(6) 1.000 0.053(6) d . . .
C22 C Uani 0.1514(11) 0.9666(10) 0.3879(5) 1.000 0.029(4) d . . .
C23 C Uani 0.1067(11) 0.8735(10) 0.3575(6) 1.000 0.034(5) d . . .
C24 C Uani 0.1552(12) 0.8289(9) 0.3066(6) 1.000 0.036(5) d . . .
C25 C Uani 0.1024(13) 0.7278(10) 0.2731(6) 1.000 0.052(6) d . . .
C26 C Uani 0.2533(11) 0.8783(9) 0.2851(5) 1.000 0.026(4) d . . .
C27 C Uani 0.2988(11) 0.9737(9) 0.3160(5) 1.000 0.028(4) d . . .
C28 C Uani 0.4078(12) 1.0269(10) 0.2952(5) 1.000 0.036(5) d . . .
C29 C Uani 0.2439(12) 1.0179(9) 0.3665(6) 1.000 0.034(5) d . . .
C30 C Uani 0.3213(11) 0.8273(9) 0.2333(5) 1.000 0.027(4) d . . .
C31 C Uani 0.2802(11) 0.8438(9) 0.1843(5) 1.000 0.029(4) d . . .
C32 C Uani 0.3385(12) 0.8137(9) 0.1343(5) 1.000 0.027(4) d . . .
C33 C Uani 0.2919(11) 0.8564(9) 0.0883(5) 1.000 0.028(4) d . . .
C34 C Uani 0.1800(11) 0.8246(10) 0.0608(5) 1.000 0.031(4) d . . .
C35 C Uani 0.1010(14) 0.7401(11) 0.0735(7) 1.000 0.055(6) d . . .
C36 C Uani 0.1404(12) 0.8693(11) 0.0195(6) 1.000 0.042(5) d . . .
C37 C Uani 0.2124(14) 0.9442(11) 0.0031(5) 1.000 0.039(5) d . . .
C38 C Uani 0.1668(15) 0.9933(12) -0.0419(6) 1.000 0.057(6) d . . .
C39 C Uani 0.3258(13) 0.9745(10) 0.0307(6) 1.000 0.041(5) d . . .
C40 C Uani 0.3696(11) 0.9322(10) 0.0725(5) 1.000 0.031(4) d . . .
C41 C Uani 0.4932(12) 0.9681(12) 0.1030(6) 1.000 0.047(6) d . . .
Pt2 Pt Uani 0.19446(4) 0.26878(3) 0.31796(2) 1.000 0.0230(2) d . . .
O3 O Uani 0.3181(8) 0.2774(6) 0.2546(3) 1.000 0.032(3) d . . .
O4 O Uani 0.2966(8) 0.3807(6) 0.3716(3) 1.000 0.032(3) d . . .
N3 N Uani -0.0188(9) 0.1337(8) 0.3019(4) 1.000 0.028(3) d . . .
N4 N Uani 0.0797(9) 0.1004(7) 0.2241(4) 1.000 0.026(3) d . . .
C42 C Uani 0.0838(11) 0.1608(9) 0.2760(5) 1.000 0.025(4) d . . .
C43 C Uani -0.0235(12) 0.0328(9) 0.2171(6) 1.000 0.034(5) d . . .
C44 C Uani -0.0620(13) -0.0398(10) 0.1726(6) 1.000 0.044(3) d . . .
C45 C Uani -0.1716(13) -0.0965(10) 0.1801(6) 1.000 0.044(3) d . . .
C46 C Uani -0.2325(14) -0.0773(10) 0.2287(6) 1.000 0.044(3) d . . .
C47 C Uani -0.1922(12) -0.0012(10) 0.2733(6) 1.000 0.041(5) d . . .
C48 C Uani -0.0873(11) 0.0531(9) 0.2677(5) 1.000 0.027(4) d . . .
C49 C Uani -0.0325(11) 0.1888(10) 0.3578(6) 1.000 0.031(5) d . . .
C50 C Uani 0.0669(12) 0.2607(9) 0.3750(5) 1.000 0.031(4) d . . .
C51 C Uani 0.0627(12) 0.3214(10) 0.4293(6) 1.000 0.035(5) d . . .
C52 C Uani -0.0321(13) 0.3057(12) 0.4632(6) 1.000 0.047(6) d . . .
C53 C Uani -0.1262(13) 0.2348(11) 0.4453(7) 1.000 0.047(6) d . . .
C54 C Uani -0.1299(12) 0.1757(10) 0.3918(6) 1.000 0.040(5) d . . .
C55 C Uani 0.1685(11) 0.1076(9) 0.1814(5) 1.000 0.024(4) d . . .
C56 C Uani 0.1301(12) 0.1812(9) 0.1472(5) 1.000 0.028(4) d . . .
C57 C Uani 0.0103(12) 0.2228(9) 0.1477(5) 1.000 0.031(4) d . . .
C58 C Uani -0.0184(13) 0.2865(10) 0.1129(6) 1.000 0.041(5) d . . .
C59 C Uani 0.0724(14) 0.3086(10) 0.0777(6) 1.000 0.040(5) d . . .
C60 C Uani 0.1895(15) 0.2692(11) 0.0776(6) 1.000 0.047(6) d . . .
C61 C Uani 0.2211(13) 0.2066(9) 0.1125(5) 1.000 0.037(5) d . . .
C62 C Uani 0.6241(15) 0.3269(12) 0.0467(6) 1.000 0.054(6) d . . .
C63 C Uani 0.5731(13) 0.3329(10) 0.1035(5) 1.000 0.033(5) d . . .
C64 C Uani 0.6174(12) 0.2692(10) 0.1356(6) 1.000 0.036(5) d . . .
C65 C Uani 0.5729(12) 0.2721(9) 0.1875(6) 1.000 0.034(4) d . . .
C66 C Uani 0.6262(14) 0.2024(11) 0.2205(6) 1.000 0.051(6) d . . .
C67 C Uani 0.4747(11) 0.3407(8) 0.2064(5) 1.000 0.023(4) d . . .
C68 C Uani 0.4270(11) 0.4063(9) 0.1755(5) 1.000 0.031(4) d . . .
C69 C Uani 0.3193(13) 0.4793(10) 0.1954(6) 1.000 0.046(6) d . . .
C70 C Uani 0.4795(12) 0.4039(9) 0.1244(5) 1.000 0.032(5) d . . .
C71 C Uani 0.4123(11) 0.3402(9) 0.2599(5) 1.000 0.029(4) d . . .
C72 C Uani 0.4519(12) 0.4086(10) 0.3075(5) 1.000 0.037(5) d . . .
C73 C Uani 0.3948(12) 0.4273(9) 0.3589(5) 1.000 0.026(4) d . . .
C74 C Uani 0.4488(12) 0.5107(9) 0.4044(5) 1.000 0.028(4) d . . .
C75 C Uani 0.5662(12) 0.4988(9) 0.4289(5) 1.000 0.028(4) d . . .
C76 C Uani 0.6421(14) 0.4021(10) 0.4116(6) 1.000 0.048(6) d . . .
C77 C Uani 0.6149(13) 0.5809(10) 0.4679(6) 1.000 0.037(5) d . . .
C78 C Uani 0.5491(14) 0.6731(11) 0.4838(5) 1.000 0.039(5) d . . .
C79 C Uani 0.6052(15) 0.7627(12) 0.5264(6) 1.000 0.060(6) d . . .
C80 C Uani 0.4307(12) 0.6796(10) 0.4605(5) 1.000 0.032(5) d . . .
C81 C Uani 0.3795(11) 0.6010(9) 0.4208(5) 1.000 0.026(4) d . . .
C82 C Uani 0.2502(12) 0.6152(11) 0.3957(6) 1.000 0.046(5) d . . .
H3 H Uiso 0.76420 0.57820 0.36970 1.000 0.0400 c R . .
H4 H Uiso 0.94490 0.47380 0.36310 1.000 0.0620 c R . .
H5 H Uiso 1.04500 0.41930 0.27960 1.000 0.0570 c R . .
H6 H Uiso 0.97700 0.46710 0.20030 1.000 0.0500 c R . .
H10 H Uiso 0.59450 0.66540 0.05430 1.000 0.0410 c R . .
H11 H Uiso 0.75650 0.57980 -0.00280 1.000 0.0530 c R . .
H12 H Uiso 0.92240 0.50810 0.03220 1.000 0.0600 c R . .
H13 H Uiso 0.93460 0.51140 0.12660 1.000 0.0480 c R . .
H14A H Uiso 0.55600 0.63570 0.34630 1.000 0.0330 c R . .
H14B H Uiso 0.48320 0.68710 0.30340 1.000 0.0330 c R . .
H16 H Uiso 0.79230 0.78390 0.34690 1.000 0.0480 c R . .
H17 H Uiso 0.83580 0.94110 0.40650 1.000 0.0510 c R . .
H18 H Uiso 0.67300 1.04020 0.45470 1.000 0.0530 c R . .
H19 H Uiso 0.46410 0.98150 0.43860 1.000 0.0490 c R . .
H20 H Uiso 0.42000 0.82660 0.37820 1.000 0.0380 c R . .
H21A H Uiso 0.04910 1.07240 0.44520 1.000 0.0790 c R . .
H21B H Uiso 0.17650 1.03760 0.47100 1.000 0.0790 c R . .
H21C H Uiso 0.05560 0.96230 0.45900 1.000 0.0790 c R . .
H23 H Uiso 0.04130 0.83920 0.37170 1.000 0.0400 c R . .
H25A H Uiso 0.17080 0.67750 0.26490 1.000 0.0770 c R . .
H25B H Uiso 0.06490 0.73720 0.23860 1.000 0.0770 c R . .
H25C H Uiso 0.03710 0.70280 0.29410 1.000 0.0770 c R . .
H28A H Uiso 0.38990 1.02920 0.25700 1.000 0.0540 c R . .
H28B H Uiso 0.48620 0.98880 0.29700 1.000 0.0540 c R . .
H28C H Uiso 0.41770 1.09700 0.31820 1.000 0.0540 c R . .
H29 H Uiso 0.27070 1.08450 0.38650 1.000 0.0410 c R . .
H31 H Uiso 0.20290 0.87990 0.18470 1.000 0.0340 c R . .
H35A H Uiso 0.02470 0.72880 0.04980 1.000 0.0820 c R . .
H35B H Uiso 0.07650 0.75970 0.11210 1.000 0.0820 c R . .
H35C H Uiso 0.15040 0.67680 0.06680 1.000 0.0820 c R . .
H36 H Uiso 0.06110 0.84850 0.00140 1.000 0.0510 c R . .
H38A H Uiso 0.17510 1.06810 -0.02910 1.000 0.0850 c R . .
H38B H Uiso 0.07770 0.97460 -0.05100 1.000 0.0850 c R . .
H38C H Uiso 0.21810 0.96890 -0.07460 1.000 0.0850 c R . .
H39 H Uiso 0.37540 1.02600 0.02070 1.000 0.0490 c R . .
H41A H Uiso 0.51880 1.03390 0.09590 1.000 0.0710 c R . .
H41B H Uiso 0.55900 0.91700 0.09020 1.000 0.0710 c R . .
H41C H Uiso 0.48190 0.97680 0.14260 1.000 0.0710 c R . .
H44 H Uiso -0.01910 -0.05240 0.13870 1.000 0.0530 c R . .
H45 H Uiso -0.20310 -0.14920 0.15020 1.000 0.0530 c R . .
H46 H Uiso -0.30490 -0.11750 0.23200 1.000 0.0530 c R . .
H47 H Uiso -0.23660 0.01270 0.30690 1.000 0.0500 c R . .
H51 H Uiso 0.12530 0.37300 0.44250 1.000 0.0420 c R . .
H52 H Uiso -0.03220 0.34530 0.50030 1.000 0.0560 c R . .
H53 H Uiso -0.19010 0.22590 0.46990 1.000 0.0560 c R . .
H54 H Uiso -0.19680 0.12780 0.37880 1.000 0.0480 c R . .
H55A H Uiso 0.17830 0.03850 0.15660 1.000 0.0290 c R . .
H55B H Uiso 0.25240 0.12940 0.19900 1.000 0.0290 c R . .
H57 H Uiso -0.05210 0.20810 0.17150 1.000 0.0380 c R . .
H58 H Uiso -0.10070 0.31520 0.11320 1.000 0.0490 c R . .
H59 H Uiso 0.05170 0.35150 0.05380 1.000 0.0480 c R . .
H60 H Uiso 0.25120 0.28430 0.05350 1.000 0.0570 c R . .
H61 H Uiso 0.30480 0.18080 0.11290 1.000 0.0440 c R . .
H62A H Uiso 0.66180 0.39320 0.04580 1.000 0.0810 c R . .
H62B H Uiso 0.55470 0.31000 0.01940 1.000 0.0810 c R . .
H62C H Uiso 0.68890 0.27350 0.03830 1.000 0.0810 c R . .
H64 H Uiso 0.68150 0.22120 0.12120 1.000 0.0430 c R . .
H66A H Uiso 0.68220 0.15230 0.19740 1.000 0.0760 c R . .
H66B H Uiso 0.55680 0.16620 0.23340 1.000 0.0760 c R . .
H66C H Uiso 0.67470 0.24300 0.25220 1.000 0.0760 c R . .
H69A H Uiso 0.24280 0.43980 0.19900 1.000 0.0690 c R . .
H69B H Uiso 0.30270 0.52060 0.16880 1.000 0.0690 c R . .
H69C H Uiso 0.34250 0.52460 0.23120 1.000 0.0690 c R . .
H70 H Uiso 0.45140 0.45080 0.10400 1.000 0.0380 c R . .
H72 H Uiso 0.52610 0.44760 0.30530 1.000 0.0440 c R . .
H76A H Uiso 0.67690 0.39760 0.37510 1.000 0.0720 c R . .
H76B H Uiso 0.58720 0.34240 0.41020 1.000 0.0720 c R . .
H76C H Uiso 0.71180 0.40320 0.43820 1.000 0.0720 c R . .
H77 H Uiso 0.69540 0.57490 0.48450 1.000 0.0450 c R . .
H79A H Uiso 0.66370 0.73730 0.55080 1.000 0.0890 c R . .
H79B H Uiso 0.53700 0.80120 0.54810 1.000 0.0890 c R . .
H79C H Uiso 0.65120 0.80780 0.50800 1.000 0.0890 c R . .
H80 H Uiso 0.38340 0.74080 0.47260 1.000 0.0380 c R . .
H82A H Uiso 0.25510 0.59660 0.35550 1.000 0.0700 c R . .
H82B H Uiso 0.22480 0.68710 0.40830 1.000 0.0700 c R . .
H82C H Uiso 0.18760 0.57100 0.40720 1.000 0.0700 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.074(8) . . yes
Pt1 O2 2.062(8) . . yes
Pt1 C1 1.950(12) . . yes
Pt1 C9 1.983(12) . . yes
Pt2 O4 2.041(8) . . yes
Pt2 C42 1.939(12) . . yes
Pt2 O3 2.099(8) . . yes
Pt2 C50 2.004(12) . . yes
O1 C30 1.289(15) . . yes
O2 C32 1.285(15) . . yes
O3 C71 1.284(15) . . yes
O4 C73 1.292(15) . . yes
N1 C8 1.411(16) . . yes
N1 C1 1.371(15) . . yes
N1 C7 1.391(15) . . yes
N2 C14 1.463(15) . . yes
N2 C1 1.346(16) . . yes
N2 C2 1.410(15) . . yes
N3 C42 1.365(15) . . yes
N3 C48 1.394(16) . . yes
N3 C49 1.425(18) . . yes
N4 C42 1.354(16) . . yes
N4 C43 1.395(16) . . yes
N4 C55 1.456(15) . . yes
C2 C3 1.378(17) . . no
C2 C7 1.393(17) . . no
C3 C4 1.38(2) . . no
C4 C5 1.39(2) . . no
C5 C6 1.38(2) . . no
C6 C7 1.392(18) . . no
C8 C9 1.405(17) . . no
C8 C13 1.385(18) . . no
C9 C10 1.391(17) . . no
C10 C11 1.42(2) . . no
C11 C12 1.33(2) . . no
C12 C13 1.40(2) . . no
C14 C15 1.504(18) . . no
C15 C20 1.406(18) . . no
C15 C16 1.373(18) . . no
C16 C17 1.37(2) . . no
C17 C18 1.39(2) . . no
C18 C19 1.37(2) . . no
C19 C20 1.357(19) . . no
C21 C22 1.534(19) . . no
C22 C23 1.371(19) . . no
C22 C29 1.382(18) . . no
C23 C24 1.38(2) . . no
C24 C26 1.411(18) . . no
C24 C25 1.509(19) . . no
C26 C27 1.402(17) . . no
C26 C30 1.508(17) . . no
C27 C28 1.517(18) . . no
C27 C29 1.397(19) . . no
C30 C31 1.363(17) . . no
C31 C32 1.377(17) . . no
C32 C33 1.485(17) . . no
C33 C34 1.367(17) . . no
C33 C40 1.438(18) . . no
C34 C35 1.50(2) . . no
C34 C36 1.377(19) . . no
C36 C37 1.40(2) . . no
C37 C39 1.38(2) . . no
C37 C38 1.51(2) . . no
C39 C40 1.382(19) . . no
C40 C41 1.513(18) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14B 0.9900 . . no
C14 H14A 0.9900 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C23 H23 0.9500 . . no
C25 H25C 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25A 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29 0.9500 . . no
C31 H31 0.9500 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no
C36 H36 0.9500 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39 0.9500 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C41 H41A 0.9800 . . no
C43 C44 1.34(2) . . no
C43 C48 1.414(19) . . no
C44 C45 1.42(2) . . no
C45 C46 1.36(2) . . no
C46 C47 1.38(2) . . no
C47 C48 1.351(18) . . no
C49 C50 1.410(18) . . no
C49 C54 1.385(19) . . no
C50 C51 1.406(19) . . no
C51 C52 1.37(2) . . no
C52 C53 1.36(2) . . no
C53 C54 1.38(2) . . no
C55 C56 1.510(17) . . no
C56 C57 1.383(18) . . no
C56 C61 1.403(18) . . no
C57 C58 1.394(19) . . no
C58 C59 1.39(2) . . no
C59 C60 1.35(2) . . no
C60 C61 1.39(2) . . no
C62 C63 1.515(19) . . no
C63 C64 1.387(19) . . no
C63 C70 1.394(18) . . no
C64 C65 1.38(2) . . no
C65 C66 1.50(2) . . no
C65 C67 1.400(17) . . no
C67 C68 1.397(17) . . no
C67 C71 1.507(17) . . no
C68 C69 1.514(18) . . no
C68 C70 1.398(17) . . no
C71 C72 1.372(17) . . no
C72 C73 1.399(17) . . no
C73 C74 1.491(17) . . no
C74 C75 1.398(18) . . no
C74 C81 1.396(17) . . no
C75 C76 1.504(19) . . no
C75 C77 1.372(19) . . no
C77 C78 1.40(2) . . no
C78 C79 1.51(2) . . no
C78 C80 1.380(19) . . no
C80 C81 1.362(18) . . no
C81 C82 1.523(18) . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C55 H55A 0.9900 . . no
C55 H55B 0.9900 . . no
C57 H57 0.9500 . . no
C58 H58 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C61 H61 0.9500 . . no
C62 H62A 0.9800 . . no
C62 H62B 0.9800 . . no
C62 H62C 0.9800 . . no
C64 H64 0.9500 . . no
C66 H66A 0.9800 . . no
C66 H66B 0.9800 . . no
C66 H66C 0.9800 . . no
C69 H69A 0.9800 . . no
C69 H69B 0.9800 . . no
C69 H69C 0.9800 . . no
C70 H70 0.9500 . . no
C72 H72 0.9500 . . no
C76 H76A 0.9800 . . no
C76 H76B 0.9800 . . no
C76 H76C 0.9800 . . no
C77 H77 0.9500 . . no
C79 H79A 0.9800 . . no
C79 H79B 0.9800 . . no
C79 H79C 0.9800 . . no
C80 H80 0.9500 . . no
C82 H82A 0.9800 . . no
C82 H82B 0.9800 . . no
C82 H82C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 89.9(3) . . . yes
O1 Pt1 C1 97.9(4) . . . yes
O1 Pt1 C9 177.5(4) . . . yes
O2 Pt1 C1 172.1(4) . . . yes
O2 Pt1 C9 92.3(4) . . . yes
C1 Pt1 C9 79.9(5) . . . yes
C42 Pt2 C50 79.6(5) . . . yes
O3 Pt2 C42 97.8(4) . . . yes
O3 Pt2 C50 176.2(4) . . . yes
O3 Pt2 O4 90.3(3) . . . yes
O4 Pt2 C50 92.3(4) . . . yes
O4 Pt2 C42 171.9(4) . . . yes
Pt1 O1 C30 124.3(7) . . . yes
Pt1 O2 C32 124.8(7) . . . yes
Pt2 O3 C71 124.6(7) . . . yes
Pt2 O4 C73 124.9(7) . . . yes
C1 N1 C8 115.3(10) . . . yes
C7 N1 C8 134.5(10) . . . yes
C1 N1 C7 110.1(10) . . . yes
C1 N2 C2 108.8(10) . . . yes
C1 N2 C14 126.7(10) . . . yes
C2 N2 C14 124.5(10) . . . yes
C42 N3 C48 111.6(10) . . . yes
C42 N3 C49 115.5(10) . . . yes
C48 N3 C49 132.9(10) . . . yes
C43 N4 C55 125.1(10) . . . yes
C42 N4 C55 124.5(10) . . . yes
C42 N4 C43 110.3(10) . . . yes
Pt1 C1 N2 135.4(9) . . . yes
Pt1 C1 N1 116.8(8) . . . yes
N1 C1 N2 107.8(10) . . . yes
N2 C2 C7 107.6(10) . . . yes
N2 C2 C3 130.0(11) . . . yes
C3 C2 C7 122.4(11) . . . no
C2 C3 C4 117.1(12) . . . no
C3 C4 C5 120.0(14) . . . no
C4 C5 C6 123.8(14) . . . no
C5 C6 C7 115.5(13) . . . no
N1 C7 C6 133.1(12) . . . yes
N1 C7 C2 105.7(10) . . . yes
C2 C7 C6 121.2(12) . . . no
C9 C8 C13 122.8(12) . . . no
N1 C8 C9 112.0(10) . . . yes
N1 C8 C13 125.2(11) . . . yes
Pt1 C9 C8 116.0(9) . . . yes
Pt1 C9 C10 126.5(9) . . . yes
C8 C9 C10 117.5(11) . . . no
C9 C10 C11 119.1(12) . . . no
C10 C11 C12 121.7(14) . . . no
C11 C12 C13 120.9(14) . . . no
C8 C13 C12 117.8(13) . . . no
N2 C14 C15 113.6(10) . . . yes
C16 C15 C20 117.8(12) . . . no
C14 C15 C16 124.2(12) . . . no
C14 C15 C20 117.9(11) . . . no
C15 C16 C17 120.5(12) . . . no
C16 C17 C18 121.2(13) . . . no
C17 C18 C19 118.7(13) . . . no
C18 C19 C20 120.2(13) . . . no
C15 C20 C19 121.7(12) . . . no
C23 C22 C29 119.5(12) . . . no
C21 C22 C29 119.0(12) . . . no
C21 C22 C23 121.5(12) . . . no
C22 C23 C24 121.0(12) . . . no
C23 C24 C26 120.2(12) . . . no
C23 C24 C25 120.3(12) . . . no
C25 C24 C26 119.5(12) . . . no
C27 C26 C30 118.3(10) . . . no
C24 C26 C27 118.9(11) . . . no
C24 C26 C30 122.5(11) . . . no
C28 C27 C29 120.7(11) . . . no
C26 C27 C28 120.2(11) . . . no
C26 C27 C29 119.1(11) . . . no
C22 C29 C27 121.2(12) . . . no
C26 C30 C31 119.1(11) . . . no
O1 C30 C26 113.9(10) . . . yes
O1 C30 C31 127.0(11) . . . yes
C30 C31 C32 127.1(11) . . . no
O2 C32 C33 114.7(10) . . . yes
C31 C32 C33 118.4(11) . . . no
O2 C32 C31 126.7(11) . . . yes
C34 C33 C40 120.2(11) . . . no
C32 C33 C34 122.0(11) . . . no
C32 C33 C40 117.8(10) . . . no
C33 C34 C35 121.6(12) . . . no
C35 C34 C36 119.3(12) . . . no
C33 C34 C36 119.1(12) . . . no
C34 C36 C37 122.6(12) . . . no
C38 C37 C39 120.5(13) . . . no
C36 C37 C38 121.9(13) . . . no
C36 C37 C39 117.6(13) . . . no
C37 C39 C40 122.0(13) . . . no
C33 C40 C41 120.4(11) . . . no
C33 C40 C39 118.4(11) . . . no
C39 C40 C41 121.1(12) . . . no
C4 C3 H3 122.00 . . . no
C2 C3 H3 121.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C6 C5 H5 118.00 . . . no
C4 C5 H5 118.00 . . . no
C5 C6 H6 122.00 . . . no
C7 C6 H6 122.00 . . . no
C9 C10 H10 121.00 . . . no
C11 C10 H10 120.00 . . . no
C12 C11 H11 119.00 . . . no
C10 C11 H11 119.00 . . . no
C13 C12 H12 119.00 . . . no
C11 C12 H12 120.00 . . . no
C8 C13 H13 121.00 . . . no
C12 C13 H13 121.00 . . . no
H14A C14 H14B 108.00 . . . no
C15 C14 H14A 109.00 . . . no
C15 C14 H14B 109.00 . . . no
N2 C14 H14A 109.00 . . . no
N2 C14 H14B 109.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 119.00 . . . no
C18 C17 H17 119.00 . . . no
C17 C18 H18 121.00 . . . no
C19 C18 H18 121.00 . . . no
C20 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C19 C20 H20 119.00 . . . no
C15 C20 H20 119.00 . . . no
C22 C21 H21C 109.00 . . . no
C22 C21 H21A 110.00 . . . no
C22 C21 H21B 110.00 . . . no
H21B C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 119.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 110.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
C27 C28 H28A 109.00 . . . no
C27 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
C27 C28 H28B 109.00 . . . no
H28B C28 H28C 109.00 . . . no
H28A C28 H28C 110.00 . . . no
C27 C29 H29 119.00 . . . no
C22 C29 H29 119.00 . . . no
C32 C31 H31 116.00 . . . no
C30 C31 H31 116.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 110.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C34 C36 H36 119.00 . . . no
C37 C36 H36 119.00 . . . no
H38B C38 H38C 110.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38A C38 H38B 110.00 . . . no
H38A C38 H38C 110.00 . . . no
C37 C39 H39 119.00 . . . no
C40 C39 H39 119.00 . . . no
H41B C41 H41C 109.00 . . . no
C40 C41 H41A 109.00 . . . no
C40 C41 H41B 109.00 . . . no
C40 C41 H41C 110.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
Pt2 C42 N3 117.7(9) . . . yes
Pt2 C42 N4 136.0(9) . . . yes
N3 C42 N4 106.3(10) . . . yes
N4 C43 C44 129.9(13) . . . yes
N4 C43 C48 107.1(11) . . . yes
C44 C43 C48 123.1(12) . . . no
C43 C44 C45 115.1(13) . . . no
C44 C45 C46 121.9(13) . . . no
C45 C46 C47 121.8(13) . . . no
C46 C47 C48 117.7(13) . . . no
N3 C48 C43 104.6(10) . . . yes
N3 C48 C47 134.9(12) . . . yes
C43 C48 C47 120.5(12) . . . no
N3 C49 C50 111.2(11) . . . yes
N3 C49 C54 125.7(12) . . . yes
C50 C49 C54 123.1(13) . . . no
Pt2 C50 C49 116.0(9) . . . yes
Pt2 C50 C51 127.3(9) . . . yes
C49 C50 C51 116.6(12) . . . no
C50 C51 C52 119.8(13) . . . no
C51 C52 C53 121.9(14) . . . no
C52 C53 C54 120.9(14) . . . no
C49 C54 C53 117.6(13) . . . no
N4 C55 C56 114.6(10) . . . yes
C55 C56 C57 123.5(11) . . . no
C55 C56 C61 117.6(11) . . . no
C57 C56 C61 118.9(11) . . . no
C56 C57 C58 119.6(12) . . . no
C57 C58 C59 120.7(13) . . . no
C58 C59 C60 119.9(13) . . . no
C59 C60 C61 120.6(14) . . . no
C56 C61 C60 120.4(13) . . . no
C62 C63 C64 121.6(13) . . . no
C62 C63 C70 119.7(12) . . . no
C64 C63 C70 118.7(12) . . . no
C63 C64 C65 123.3(12) . . . no
C64 C65 C66 120.7(12) . . . no
C64 C65 C67 116.8(12) . . . no
C66 C65 C67 122.5(12) . . . no
C65 C67 C68 121.9(11) . . . no
C65 C67 C71 119.7(11) . . . no
C68 C67 C71 118.3(10) . . . no
C67 C68 C69 122.0(11) . . . no
C67 C68 C70 119.1(11) . . . no
C69 C68 C70 118.9(11) . . . no
C63 C70 C68 120.1(11) . . . no
O3 C71 C67 113.8(10) . . . yes
O3 C71 C72 126.3(11) . . . yes
C67 C71 C72 119.8(11) . . . no
C71 C72 C73 127.1(12) . . . no
O4 C73 C72 126.8(11) . . . yes
O4 C73 C74 115.0(10) . . . yes
C72 C73 C74 118.2(11) . . . no
C73 C74 C75 120.6(11) . . . no
C73 C74 C81 117.8(11) . . . no
C75 C74 C81 121.5(11) . . . no
C74 C75 C76 122.2(11) . . . no
C74 C75 C77 117.9(12) . . . no
C76 C75 C77 119.9(12) . . . no
C75 C77 C78 121.6(13) . . . no
C77 C78 C79 120.7(13) . . . no
C77 C78 C80 118.5(13) . . . no
C79 C78 C80 120.9(13) . . . no
C78 C80 C81 122.0(12) . . . no
C74 C81 C80 118.4(11) . . . no
C74 C81 C82 122.7(11) . . . no
C80 C81 C82 119.0(12) . . . no
C43 C44 H44 122.00 . . . no
C45 C44 H44 122.00 . . . no
C44 C45 H45 119.00 . . . no
C46 C45 H45 119.00 . . . no
C45 C46 H46 119.00 . . . no
C47 C46 H46 119.00 . . . no
C46 C47 H47 121.00 . . . no
C48 C47 H47 121.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 119.00 . . . no
C53 C52 H52 119.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 119.00 . . . no
C49 C54 H54 121.00 . . . no
C53 C54 H54 121.00 . . . no
N4 C55 H55A 109.00 . . . no
N4 C55 H55B 109.00 . . . no
C56 C55 H55A 109.00 . . . no
C56 C55 H55B 109.00 . . . no
H55A C55 H55B 108.00 . . . no
C56 C57 H57 120.00 . . . no
C58 C57 H57 120.00 . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 120.00 . . . no
C56 C61 H61 120.00 . . . no
C60 C61 H61 120.00 . . . no
C63 C62 H62A 109.00 . . . no
C63 C62 H62B 109.00 . . . no
C63 C62 H62C 109.00 . . . no
H62A C62 H62B 110.00 . . . no
H62A C62 H62C 109.00 . . . no
H62B C62 H62C 110.00 . . . no
C63 C64 H64 118.00 . . . no
C65 C64 H64 118.00 . . . no
C65 C66 H66A 109.00 . . . no
C65 C66 H66B 110.00 . . . no
C65 C66 H66C 109.00 . . . no
H66A C66 H66B 109.00 . . . no
H66A C66 H66C 109.00 . . . no
H66B C66 H66C 109.00 . . . no
C68 C69 H69A 109.00 . . . no
C68 C69 H69B 109.00 . . . no
C68 C69 H69C 110.00 . . . no
H69A C69 H69B 109.00 . . . no
H69A C69 H69C 109.00 . . . no
H69B C69 H69C 109.00 . . . no
C63 C70 H70 120.00 . . . no
C68 C70 H70 120.00 . . . no
C71 C72 H72 116.00 . . . no
C73 C72 H72 116.00 . . . no
C75 C76 H76A 109.00 . . . no
C75 C76 H76B 110.00 . . . no
C75 C76 H76C 110.00 . . . no
H76A C76 H76B 110.00 . . . no
H76A C76 H76C 109.00 . . . no
H76B C76 H76C 109.00 . . . no
C75 C77 H77 119.00 . . . no
C78 C77 H77 119.00 . . . no
C78 C79 H79A 109.00 . . . no
C78 C79 H79B 109.00 . . . no
C78 C79 H79C 109.00 . . . no
H79A C79 H79B 109.00 . . . no
H79A C79 H79C 109.00 . . . no
H79B C79 H79C 109.00 . . . no
C78 C80 H80 119.00 . . . no
C81 C80 H80 119.00 . . . no
C81 C82 H82A 109.00 . . . no
C81 C82 H82B 109.00 . . . no
C81 C82 H82C 109.00 . . . no
H82A C82 H82B 110.00 . . . no
H82A C82 H82C 109.00 . . . no
H82B C82 H82C 109.00 . . . no

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
O2 Pt1 O1 C30 -1.3(9) . . . . no
C1 Pt1 O1 C30 177.4(9) . . . . no
O1 Pt1 O2 C32 0.6(9) . . . . no
C9 Pt1 O2 C32 -178.2(10) . . . . no
O1 Pt1 C1 N1 -177.8(9) . . . . no
O1 Pt1 C1 N2 3.3(13) . . . . no
C9 Pt1 C1 N1 1.1(9) . . . . no
C9 Pt1 C1 N2 -177.8(14) . . . . no
O2 Pt1 C9 C8 176.5(9) . . . . no
O2 Pt1 C9 C10 -1.8(11) . . . . no
C1 Pt1 C9 C8 -2.4(9) . . . . no
C1 Pt1 C9 C10 179.3(12) . . . . no
C50 Pt2 C42 N4 -179.5(14) . . . . no
O4 Pt2 C50 C49 -179.9(10) . . . . no
O4 Pt2 C50 C51 2.9(12) . . . . no
C42 Pt2 C50 C49 -1.2(10) . . . . no
C42 Pt2 C50 C51 -178.3(13) . . . . no
O3 Pt2 C42 N3 -176.5(9) . . . . no
O3 Pt2 C42 N4 3.3(13) . . . . no
C50 Pt2 C42 N3 0.7(9) . . . . no
O4 Pt2 O3 C71 -1.9(9) . . . . no
C42 Pt2 O3 C71 179.0(9) . . . . no
O3 Pt2 O4 C73 1.5(9) . . . . no
C50 Pt2 O4 C73 -175.8(10) . . . . no
Pt1 O1 C30 C26 -174.5(7) . . . . no
Pt1 O1 C30 C31 4.4(17) . . . . no
Pt1 O2 C32 C31 -2.8(18) . . . . no
Pt1 O2 C32 C33 171.6(7) . . . . no
Pt2 O3 C71 C72 3.0(17) . . . . no
Pt2 O3 C71 C67 -172.0(7) . . . . no
Pt2 O4 C73 C72 -2.2(18) . . . . no
Pt2 O4 C73 C74 176.5(8) . . . . no
C7 N1 C1 Pt1 -177.9(8) . . . . no
C8 N1 C1 Pt1 0.3(13) . . . . no
C8 N1 C1 N2 179.5(10) . . . . no
C7 N1 C1 N2 1.3(13) . . . . no
C1 N1 C7 C2 -0.9(13) . . . . no
C1 N1 C7 C6 176.8(14) . . . . no
C8 N1 C7 C2 -178.6(12) . . . . no
C8 N1 C7 C6 -1(2) . . . . no
C1 N1 C8 C9 -2.2(14) . . . . no
C1 N1 C8 C13 177.6(12) . . . . no
C7 N1 C8 C9 175.4(12) . . . . no
C7 N1 C8 C13 -5(2) . . . . no
C2 N2 C1 Pt1 177.8(10) . . . . no
C2 N2 C1 N1 -1.2(13) . . . . no
C14 N2 C1 Pt1 1(2) . . . . no
C14 N2 C1 N1 -178.1(10) . . . . no
C1 N2 C2 C3 -178.6(13) . . . . no
C1 N2 C2 C7 0.7(13) . . . . no
C14 N2 C2 C3 -2(2) . . . . no
C1 N2 C14 C15 -96.0(14) . . . . no
C2 N2 C14 C15 87.6(14) . . . . no
C14 N2 C2 C7 177.6(10) . . . . no
C49 N3 C42 N4 180.0(10) . . . . no
C42 N3 C48 C43 -2.0(14) . . . . no
C49 N3 C42 Pt2 -0.2(14) . . . . no
C49 N3 C48 C43 -179.3(13) . . . . no
C49 N3 C48 C47 2(2) . . . . no
C42 N3 C48 C47 179.2(14) . . . . no
C42 N3 C49 C54 178.9(13) . . . . no
C48 N3 C49 C50 176.4(12) . . . . no
C48 N3 C49 C54 -4(2) . . . . no
C42 N3 C49 C50 -0.8(16) . . . . no
C48 N3 C42 Pt2 -177.9(8) . . . . no
C48 N3 C42 N4 2.2(14) . . . . no
C43 N4 C42 Pt2 178.7(10) . . . . no
C43 N4 C42 N3 -1.5(13) . . . . no
C55 N4 C42 Pt2 -3.1(19) . . . . no
C42 N4 C43 C48 0.3(14) . . . . no
C55 N4 C43 C44 2(2) . . . . no
C55 N4 C43 C48 -178.0(11) . . . . no
C42 N4 C55 C56 -89.2(14) . . . . no
C43 N4 C55 C56 88.8(14) . . . . no
C55 N4 C42 N3 176.7(10) . . . . no
C42 N4 C43 C44 -179.7(14) . . . . no
C3 C2 C7 C6 1.5(19) . . . . no
N2 C2 C3 C4 177.9(13) . . . . no
C7 C2 C3 C4 -1.3(19) . . . . no
N2 C2 C7 N1 0.1(13) . . . . no
N2 C2 C7 C6 -177.9(11) . . . . no
C3 C2 C7 N1 179.4(11) . . . . no
C2 C3 C4 C5 0(2) . . . . no
C3 C4 C5 C6 1(2) . . . . no
C4 C5 C6 C7 -1(2) . . . . no
C5 C6 C7 N1 -177.7(13) . . . . no
C5 C6 C7 C2 -0.3(19) . . . . no
N1 C8 C9 Pt1 3.2(13) . . . . no
N1 C8 C9 C10 -178.4(10) . . . . no
C13 C8 C9 Pt1 -176.7(10) . . . . no
C13 C8 C9 C10 1.8(18) . . . . no
N1 C8 C13 C12 177.6(12) . . . . no
C9 C8 C13 C12 -2.6(19) . . . . no
Pt1 C9 C10 C11 178.9(10) . . . . no
C8 C9 C10 C11 0.6(18) . . . . no
C9 C10 C11 C12 -2(2) . . . . no
C10 C11 C12 C13 1(2) . . . . no
C11 C12 C13 C8 1(2) . . . . no
N2 C14 C15 C16 -25.5(18) . . . . no
N2 C14 C15 C20 159.3(11) . . . . no
C14 C15 C16 C17 -174.6(13) . . . . no
C16 C15 C20 C19 -1(2) . . . . no
C20 C15 C16 C17 1(2) . . . . no
C14 C15 C20 C19 174.2(12) . . . . no
C15 C16 C17 C18 1(2) . . . . no
C16 C17 C18 C19 -2(2) . . . . no
C17 C18 C19 C20 1(2) . . . . no
C18 C19 C20 C15 1(2) . . . . no
C23 C22 C29 C27 -4.3(19) . . . . no
C21 C22 C29 C27 174.0(12) . . . . no
C21 C22 C23 C24 -176.3(12) . . . . no
C29 C22 C23 C24 2(2) . . . . no
C22 C23 C24 C25 -178.4(12) . . . . no
C22 C23 C24 C26 1(2) . . . . no
C23 C24 C26 C30 172.0(12) . . . . no
C23 C24 C26 C27 -0.9(19) . . . . no
C25 C24 C26 C27 178.1(11) . . . . no
C25 C24 C26 C30 -9.0(18) . . . . no
C24 C26 C27 C29 -1.4(18) . . . . no
C24 C26 C27 C28 177.5(11) . . . . no
C27 C26 C30 C31 -92.7(14) . . . . no
C30 C26 C27 C29 -174.5(11) . . . . no
C24 C26 C30 O1 -86.7(14) . . . . no
C30 C26 C27 C28 4.3(17) . . . . no
C27 C26 C30 O1 86.3(14) . . . . no
C24 C26 C30 C31 94.4(15) . . . . no
C28 C27 C29 C22 -174.9(12) . . . . no
C26 C27 C29 C22 4.0(19) . . . . no
C26 C30 C31 C32 172.0(12) . . . . no
O1 C30 C31 C32 -7(2) . . . . no
C30 C31 C32 O2 6(2) . . . . no
C30 C31 C32 C33 -168.3(12) . . . . no
O2 C32 C33 C34 110.9(14) . . . . no
O2 C32 C33 C40 -68.1(15) . . . . no
C31 C32 C33 C34 -74.2(16) . . . . no
C31 C32 C33 C40 106.8(14) . . . . no
C32 C33 C34 C35 -3.5(19) . . . . no
C34 C33 C40 C41 179.7(12) . . . . no
C32 C33 C34 C36 178.2(12) . . . . no
C40 C33 C34 C35 175.5(12) . . . . no
C40 C33 C34 C36 -2.8(19) . . . . no
C32 C33 C40 C39 -178.4(12) . . . . no
C32 C33 C40 C41 -1.3(18) . . . . no
C34 C33 C40 C39 2.6(19) . . . . no
C33 C34 C36 C37 2(2) . . . . no
C35 C34 C36 C37 -176.2(13) . . . . no
C34 C36 C37 C38 -179.3(13) . . . . no
C34 C36 C37 C39 -1(2) . . . . no
C36 C37 C39 C40 1(2) . . . . no
C38 C37 C39 C40 179.2(13) . . . . no
C37 C39 C40 C33 -2(2) . . . . no
C37 C39 C40 C41 -178.8(13) . . . . no
N4 C43 C44 C45 179.2(13) . . . . no
C48 C43 C44 C45 -1(2) . . . . no
N4 C43 C48 N3 1.0(13) . . . . no
N4 C43 C48 C47 180.0(12) . . . . no
C44 C43 C48 N3 -179.0(12) . . . . no
C44 C43 C48 C47 0(2) . . . . no
C43 C44 C45 C46 1(2) . . . . no
C44 C45 C46 C47 1(2) . . . . no
C45 C46 C47 C48 -2(2) . . . . no
C46 C47 C48 N3 179.8(14) . . . . no
C46 C47 C48 C43 1.2(19) . . . . no
N3 C49 C50 Pt2 1.4(14) . . . . no
N3 C49 C50 C51 178.9(11) . . . . no
C54 C49 C50 Pt2 -178.3(11) . . . . no
C54 C49 C50 C51 -1(2) . . . . no
N3 C49 C54 C53 178.8(13) . . . . no
C50 C49 C54 C53 -2(2) . . . . no
Pt2 C50 C51 C52 179.9(11) . . . . no
C49 C50 C51 C52 2.8(19) . . . . no
C50 C51 C52 C53 -2(2) . . . . no
C51 C52 C53 C54 0(2) . . . . no
C52 C53 C54 C49 2(2) . . . . no
N4 C55 C56 C57 -12.9(17) . . . . no
N4 C55 C56 C61 168.3(11) . . . . no
C55 C56 C57 C58 -177.1(12) . . . . no
C61 C56 C57 C58 1.7(19) . . . . no
C55 C56 C61 C60 176.3(12) . . . . no
C57 C56 C61 C60 -2.6(19) . . . . no
C56 C57 C58 C59 0(2) . . . . no
C57 C58 C59 C60 -1(2) . . . . no
C58 C59 C60 C61 0(2) . . . . no
C59 C60 C61 C56 2(2) . . . . no
C62 C63 C64 C65 -179.7(13) . . . . no
C70 C63 C64 C65 0(2) . . . . no
C62 C63 C70 C68 176.6(12) . . . . no
C64 C63 C70 C68 -3.5(19) . . . . no
C63 C64 C65 C66 -179.0(13) . . . . no
C63 C64 C65 C67 3(2) . . . . no
C64 C65 C67 C68 -2.5(18) . . . . no
C64 C65 C67 C71 173.6(11) . . . . no
C66 C65 C67 C68 179.1(12) . . . . no
C66 C65 C67 C71 -4.7(19) . . . . no
C65 C67 C68 C69 178.9(12) . . . . no
C65 C67 C68 C70 -0.5(18) . . . . no
C71 C67 C68 C69 2.7(17) . . . . no
C71 C67 C68 C70 -176.7(11) . . . . no
C65 C67 C71 O3 -88.6(14) . . . . no
C65 C67 C71 C72 96.1(15) . . . . no
C68 C67 C71 O3 87.8(14) . . . . no
C68 C67 C71 C72 -87.6(15) . . . . no
C67 C68 C70 C63 3.6(18) . . . . no
C69 C68 C70 C63 -175.9(12) . . . . no
O3 C71 C72 C73 -3(2) . . . . no
C67 C71 C72 C73 171.4(12) . . . . no
C71 C72 C73 O4 3(2) . . . . no
C71 C72 C73 C74 -175.8(12) . . . . no
O4 C73 C74 C75 110.1(13) . . . . no
O4 C73 C74 C81 -71.1(15) . . . . no
C72 C73 C74 C75 -71.2(16) . . . . no
C72 C73 C74 C81 107.7(14) . . . . no
C73 C74 C75 C76 -1.0(19) . . . . no
C73 C74 C75 C77 175.6(12) . . . . no
C81 C74 C75 C76 -179.9(12) . . . . no
C81 C74 C75 C77 -3.3(19) . . . . no
C73 C74 C81 C80 -176.9(11) . . . . no
C73 C74 C81 C82 2.5(18) . . . . no
C75 C74 C81 C80 2.0(19) . . . . no
C75 C74 C81 C82 -178.7(12) . . . . no
C74 C75 C77 C78 1(2) . . . . no
C76 C75 C77 C78 178.0(13) . . . . no
C75 C77 C78 C79 -179.4(13) . . . . no
C75 C77 C78 C80 2(2) . . . . no
C77 C78 C80 C81 -3(2) . . . . no
C79 C78 C80 C81 178.0(13) . . . . no
C78 C80 C81 C74 1.4(19) . . . . no
C78 C80 C81 C82 -178.0(12) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 O2 0.9500 2.5200 3.042(15) 114.00 . yes
C14 H14B O1 0.9900 2.2500 3.016(14) 133.00 . yes
C51 H51 O4 0.9500 2.5800 3.082(16) 113.00 . yes
C55 H55B O3 0.9900 2.2300 2.977(15) 131.00 . yes
C57 H57 N4 0.9500 2.5800 2.899(16) 100.00 . yes

# Loop Mechanism for Extra Tables(s)



# End of Crystallographic Information File
# start Validation Reply Form
_vrf_PLAT029_Compound_11         
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.915 Note       
RESPONSE: Remeasurement was not possible due to crystal degradation. The lack of 9% of reflections is widespread of the complete Ewald sphere. Therefore no systematic errors are observed and the completeness should be sufficient enough.
;
# end Validation Reply Form


#===END

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       Luminescent
