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

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

data_kom486
_database_code_depnum_ccdc_archive 'CCDC 1485966'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT482_kom486              
;
PROBLEM: Small D-H..A Angle Rep for N2     ..  N1      ..      49.10 Degree
RESPONSE: This alert point out the small D-H...A angel on N2 and N1, however N2 and N1 don't have D-H..A bond.
;
# Added during the CSD deposition process: Thursday 16 June 2016 06:40 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H18 N4 O2 Pt'
_chemical_formula_moiety         'C16 H18 N4 O2 Pt'
_chemical_formula_weight         493.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.8656(4)
_cell_length_b                   7.8537(3)
_cell_length_c                   18.2020(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1553.27(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18188
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944.00
_exptl_absorpt_coefficient_mu    9.013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.914

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28631
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         3.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1764
_reflns_number_gt                1474
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0485
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1764
_refine_ls_number_parameters     111
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0163P)²+2.1247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0 0.0 0.5 0.01217(7) Uani 1 4 d . . .
O1 O -0.01630(15) 0.0837(3) 0.39737(10) 0.0188(4) Uani 1 8 d . . .
N1 N 0.1786(2) 0.0683(3) 0.50667(10) 0.0152(4) Uani 1 8 d . . .
N2 N 0.2396(2) 0.0334(3) 0.57283(12) 0.0215(5) Uani 1 8 d . . .
C1 C 0.1898(2) 0.2022(3) 0.38502(13) 0.0156(5) Uani 1 8 d . . .
C2 C 0.0692(2) 0.1674(3) 0.35919(13) 0.0160(5) Uani 1 8 d . . .
C3 C 0.0364(3) 0.2218(3) 0.28830(14) 0.0190(5) Uani 1 8 d . . .
C4 C 0.1170(3) 0.3127(3) 0.24483(14) 0.0205(5) Uani 1 8 d . . .
C5 C 0.2353(3) 0.3509(4) 0.27041(14) 0.0216(5) Uani 1 8 d . . .
C6 C 0.2703(2) 0.2944(4) 0.33891(14) 0.0195(5) Uani 1 8 d . . .
C7 C 0.2379(2) 0.1475(3) 0.45503(13) 0.0165(5) Uani 1 8 d . . .
C8 C 0.3711(3) -0.0016(3) 0.57009(16) 0.0215(6) Uani 1 8 d . . .
H1 H 0.201(3) -0.041(4) 0.5918(18) 0.028(9) Uiso 1 8 d . . .
H3 H -0.0432 0.19537 0.2699 0.0228 Uiso 1 8 calc R . .
H4 H 0.09215 0.34945 0.19737 0.0246 Uiso 1 8 calc R . .
H5 H 0.29072 0.41477 0.24092 0.0260 Uiso 1 8 calc R . .
H6 H 0.35121 0.31838 0.35571 0.0233 Uiso 1 8 calc R . .
H7 H 0.32206 0.17205 0.46435 0.0199 Uiso 1 8 calc R . .
H8A H 0.38833 -0.08154 0.53005 0.0258 Uiso 1 8 calc R . .
H8B H 0.39757 -0.05152 0.61684 0.0258 Uiso 1 8 calc R . .
H8C H 0.41604 0.10482 0.56153 0.0258 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 O1 1.9882(19) yes . .
Pt1 O1 1.9882(19) yes . 5_556
Pt1 N1 2.017(2) yes . .
Pt1 N1 2.017(2) yes . 5_556
O1 C2 1.334(3) yes . .
N1 N2 1.402(3) yes . .
N1 C7 1.298(3) yes . .
N2 C8 1.456(4) yes . .
C1 C2 1.419(3) yes . .
C1 C6 1.412(4) yes . .
C1 C7 1.443(3) yes . .
C2 C3 1.405(4) yes . .
C3 C4 1.380(4) yes . .
C4 C5 1.400(4) yes . .
C5 C6 1.377(4) yes . .
N2 H1 0.80(3) no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Pt1 O1 180.00(11) yes . . 5_556
O1 Pt1 N1 93.12(7) yes . . .
O1 Pt1 N1 86.88(7) yes . . 5_556
O1 Pt1 N1 86.88(7) yes 5_556 . .
O1 Pt1 N1 93.12(7) yes 5_556 . 5_556
N1 Pt1 N1 180.00(12) yes . . 5_556
Pt1 O1 C2 126.19(15) yes . . .
Pt1 N1 N2 117.04(16) yes . . .
Pt1 N1 C7 124.15(16) yes . . .
N2 N1 C7 118.8(2) yes . . .
N1 N2 C8 118.1(2) yes . . .
C2 C1 C6 118.3(2) yes . . .
C2 C1 C7 124.7(2) yes . . .
C6 C1 C7 117.0(2) yes . . .
O1 C2 C1 124.5(2) yes . . .
O1 C2 C3 116.8(2) yes . . .
C1 C2 C3 118.7(2) yes . . .
C2 C3 C4 121.5(2) yes . . .
C3 C4 C5 120.2(2) yes . . .
C4 C5 C6 119.1(2) yes . . .
C1 C6 C5 122.2(2) yes . . .
N1 C7 C1 127.1(2) yes . . .
N1 N2 H1 105(2) no . . .
C8 N2 H1 113(2) no . . .
C2 C3 H3 119.250 no . . .
C4 C3 H3 119.262 no . . .
C3 C4 H4 119.885 no . . .
C5 C4 H4 119.889 no . . .
C4 C5 H5 120.477 no . . .
C6 C5 H5 120.469 no . . .
C1 C6 H6 118.905 no . . .
C5 C6 H6 118.898 no . . .
N1 C7 H7 116.475 no . . .
C1 C7 H7 116.468 no . . .
N2 C8 H8A 109.469 no . . .
N2 C8 H8B 109.470 no . . .
N2 C8 H8C 109.472 no . . .
H8A C8 H8B 109.470 no . . .
H8A C8 H8C 109.468 no . . .
H8B C8 H8C 109.478 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Pt1 N1 N2 -179.36(15) no . . . .
O1 Pt1 N1 C7 3.42(18) no . . . .
N1 Pt1 O1 C2 -5.51(17) no . . . .
O1 Pt1 N1 N2 -0.64(15) no . . 5_556 5_556
O1 Pt1 N1 C7 176.58(18) no . . 5_556 5_556
N1 Pt1 O1 C2 174.49(17) no 5_556 . . .
O1 Pt1 N1 N2 0.64(15) no 5_556 . . .
O1 Pt1 N1 C7 -176.58(18) no 5_556 . . .
N1 Pt1 O1 C2 -174.49(17) no . . 5_556 5_556
O1 Pt1 N1 N2 179.36(15) no 5_556 . 5_556 5_556
O1 Pt1 N1 C7 -3.42(18) no 5_556 . 5_556 5_556
N1 Pt1 O1 C2 5.51(17) no 5_556 . 5_556 5_556
Pt1 O1 C2 C1 3.7(3) no . . . .
Pt1 O1 C2 C3 -177.20(13) no . . . .
Pt1 N1 N2 C8 149.64(15) no . . . .
Pt1 N1 C7 C1 0.5(4) no . . . .
N2 N1 C7 C1 -176.6(2) no . . . .
C7 N1 N2 C8 -33.0(3) no . . . .
C2 C1 C6 C5 -0.0(4) no . . . .
C6 C1 C2 O1 -179.1(2) no . . . .
C6 C1 C2 C3 1.8(3) no . . . .
C2 C1 C7 N1 -4.4(4) no . . . .
C7 C1 C2 O1 2.0(4) no . . . .
C7 C1 C2 C3 -177.1(2) no . . . .
C6 C1 C7 N1 176.8(2) no . . . .
C7 C1 C6 C5 178.9(2) no . . . .
O1 C2 C3 C4 178.6(2) no . . . .
C1 C2 C3 C4 -2.3(4) no . . . .
C2 C3 C4 C5 0.9(4) no . . . .
C3 C4 C5 C6 0.9(4) no . . . .
C4 C5 C6 C1 -1.4(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 N2 2.933(2) no . 5_556
Pt1 C1 3.340(2) no . .
Pt1 C1 3.340(2) no . 5_556
Pt1 C2 2.977(2) no . 5_556
Pt1 C7 2.948(2) no . 5_556
O1 N2 2.651(3) no . 5_556
O1 C7 2.997(3) no . .
N1 C2 3.037(3) no . .
C1 C4 2.809(4) no . .
C2 C5 2.818(4) no . .
C3 C6 2.763(4) no . .
C7 C8 2.802(4) no . .
O1 C4 3.525(3) no . 7_545
O1 C8 3.552(3) no . 6_456
N1 C7 3.554(3) no . 2_545
C1 C5 3.554(4) no . 2_545
C1 C6 3.339(4) no . 2_545
C2 C6 3.429(4) no . 2_545
C3 C5 3.587(4) no . 8_455
C4 O1 3.525(3) no . 7_555
C5 C1 3.554(4) no . 2_555
C5 C3 3.587(4) no . 8_555
C6 C1 3.339(4) no . 2_555
C6 C2 3.429(4) no . 2_555
C6 C7 3.488(4) no . 2_555
C7 N1 3.554(3) no . 2_555
C7 C6 3.488(4) no . 2_545
C8 O1 3.552(3) no . 6_556
Pt1 H1 2.77(3) no . .
Pt1 H1 2.77(3) no . 5_556
O1 H1 2.04(3) no . 5_556
O1 H3 2.4977 no . .
N1 H8A 2.6000 no . .
N1 H8B 3.2509 no . .
N1 H8C 2.7815 no . .
N2 H7 2.4265 no . .
C1 H3 3.2870 no . .
C1 H5 3.2967 no . .
C2 H1 3.22(3) no . 5_556
C2 H4 3.2834 no . .
C2 H6 3.2859 no . .
C2 H7 3.3485 no . .
C3 H5 3.2680 no . .
C4 H6 3.2483 no . .
C5 H3 3.2634 no . .
C6 H4 3.2510 no . .
C6 H7 2.5405 no . .
C7 H1 2.93(3) no . .
C7 H6 2.5663 no . .
C7 H8A 2.7879 no . .
C7 H8C 2.7600 no . .
C8 H7 2.4183 no . .
H1 H3 3.2763 no . 5_556
H1 H7 3.1500 no . .
H1 H8A 2.3490 no . .
H1 H8B 2.1876 no . .
H1 H8C 2.6623 no . .
H3 H4 2.3173 no . .
H4 H5 2.3551 no . .
H5 H6 2.3175 no . .
H6 H7 2.3090 no . .
H7 H8A 2.4321 no . .
H7 H8B 3.3853 no . .
H7 H8C 2.1096 no . .
Pt1 H6 3.3979 no . 2_545
Pt1 H6 3.3979 no . 6_456
Pt1 H7 3.2853 no . 2_545
Pt1 H7 3.2853 no . 6_456
Pt1 H8A 3.5457 no . 2_555
Pt1 H8A 3.5457 no . 6_446
Pt1 H8C 3.4233 no . 2_545
Pt1 H8C 3.4233 no . 6_456
O1 H4 2.6526 no . 7_545
O1 H6 2.8519 no . 2_545
O1 H8C 2.6619 no . 6_456
N1 H6 3.3923 no . 2_545
N1 H7 3.2060 no . 2_545
N1 H8A 2.8762 no . 2_555
N2 H1 3.42(3) no . 2_555
N2 H4 2.9244 no . 3_555
N2 H5 3.1361 no . 3_555
N2 H7 3.5214 no . 2_545
N2 H8A 3.4183 no . 2_555
C1 H5 3.4672 no . 2_545
C1 H6 3.0938 no . 2_545
C1 H8A 3.2517 no . 2_555
C1 H8C 3.4774 no . 6_456
C2 H4 3.2205 no . 7_545
C2 H5 3.2998 no . 2_545
C2 H6 2.8753 no . 2_545
C2 H8B 3.5732 no . 6_456
C2 H8C 2.8375 no . 6_456
C3 H4 3.2510 no . 7_545
C3 H5 3.1763 no . 2_545
C3 H5 3.1149 no . 8_455
C3 H6 3.3902 no . 8_455
C3 H8B 3.4705 no . 4_554
C3 H8B 3.4584 no . 6_456
C3 H8C 3.3218 no . 6_456
C4 H1 3.44(3) no . 3_554
C4 H3 3.1223 no . 7_555
C4 H5 3.2827 no . 2_545
C4 H6 3.4193 no . 8_455
C4 H8B 3.1079 no . 4_554
C5 H1 3.60(3) no . 3_554
C5 H3 3.4953 no . 7_555
C5 H3 2.7966 no . 8_555
C5 H5 3.4782 no . 2_545
C6 H3 2.9388 no . 8_555
C6 H4 3.5854 no . 8_555
C6 H5 3.5372 no . 2_545
C7 H1 3.55(3) no . 2_555
C7 H6 3.2994 no . 2_545
C7 H8A 2.8765 no . 2_555
C8 H5 3.3010 no . 3_555
C8 H8A 3.2525 no . 5_656
C8 H8C 3.4270 no . 5_656
H1 N2 3.42(3) no . 2_545
H1 C4 3.44(3) no . 3_555
H1 C5 3.60(3) no . 3_555
H1 C7 3.55(3) no . 2_545
H1 H4 2.7110 no . 3_555
H1 H5 3.0502 no . 3_555
H1 H7 3.2436 no . 2_545
H1 H8C 3.1062 no . 2_545
H3 C4 3.1223 no . 7_545
H3 C5 3.4953 no . 7_545
H3 C5 2.7966 no . 8_455
H3 C6 2.9388 no . 8_455
H3 H4 2.8317 no . 7_545
H3 H5 3.5582 no . 2_545
H3 H5 3.4826 no . 7_545
H3 H5 2.5029 no . 8_455
H3 H6 2.7344 no . 8_455
H3 H8B 3.3973 no . 4_554
H3 H8B 3.5338 no . 6_456
H3 H8C 3.4747 no . 6_456
H4 O1 2.6526 no . 7_555
H4 N2 2.9244 no . 3_554
H4 C2 3.2205 no . 7_555
H4 C3 3.2510 no . 7_555
H4 C6 3.5854 no . 8_455
H4 H1 2.7110 no . 3_554
H4 H3 2.8317 no . 7_555
H4 H5 3.5003 no . 8_455
H4 H6 2.8012 no . 8_455
H4 H8B 2.7633 no . 4_554
H5 N2 3.1361 no . 3_554
H5 C1 3.4672 no . 2_555
H5 C2 3.2998 no . 2_555
H5 C3 3.1763 no . 2_555
H5 C3 3.1149 no . 8_555
H5 C4 3.2827 no . 2_555
H5 C5 3.4782 no . 2_555
H5 C6 3.5372 no . 2_555
H5 C8 3.3010 no . 3_554
H5 H1 3.0502 no . 3_554
H5 H3 3.5582 no . 2_555
H5 H3 3.4826 no . 7_555
H5 H3 2.5029 no . 8_555
H5 H4 3.5003 no . 8_555
H5 H8B 2.7572 no . 3_554
H5 H8C 3.5411 no . 3_554
H6 Pt1 3.3979 no . 2_555
H6 O1 2.8519 no . 2_555
H6 N1 3.3923 no . 2_555
H6 C1 3.0938 no . 2_555
H6 C2 2.8753 no . 2_555
H6 C3 3.3902 no . 8_555
H6 C4 3.4193 no . 8_555
H6 C7 3.2994 no . 2_555
H6 H3 2.7344 no . 8_555
H6 H4 2.8012 no . 8_555
H6 H8B 3.4775 no . 5_656
H7 Pt1 3.2853 no . 2_555
H7 N1 3.2060 no . 2_555
H7 N2 3.5214 no . 2_555
H7 H1 3.2436 no . 2_555
H7 H8A 3.2251 no . 2_555
H7 H8A 3.2277 no . 5_656
H7 H8B 3.5158 no . 5_656
H8A Pt1 3.5457 no . 2_545
H8A N1 2.8762 no . 2_545
H8A N2 3.4183 no . 2_545
H8A C1 3.2517 no . 2_545
H8A C7 2.8765 no . 2_545
H8A C8 3.2525 no . 5_656
H8A H7 3.2251 no . 2_545
H8A H7 3.2277 no . 5_656
H8A H8A 2.9540 no . 5_656
H8A H8C 2.7075 no . 5_656
H8B C2 3.5732 no . 6_556
H8B C3 3.4705 no . 4_555
H8B C3 3.4584 no . 6_556
H8B C4 3.1079 no . 4_555
H8B H3 3.3973 no . 4_555
H8B H3 3.5338 no . 6_556
H8B H4 2.7633 no . 4_555
H8B H5 2.7572 no . 3_555
H8B H6 3.4775 no . 5_656
H8B H7 3.5158 no . 5_656
H8C Pt1 3.4233 no . 2_555
H8C O1 2.6619 no . 6_556
H8C C1 3.4774 no . 6_556
H8C C2 2.8375 no . 6_556
H8C C3 3.3218 no . 6_556
H8C C8 3.4270 no . 5_656
H8C H1 3.1062 no . 2_555
H8C H3 3.4747 no . 6_556
H8C H5 3.5411 no . 3_555
H8C H8A 2.7075 no . 5_656
H8C H8C 3.3252 no . 5_656

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H1 O1 . . 5_556 2.651(3) 0.80(3) 2.04(3) 133(3) no
N2 H1 N1 . . . 1.402(3) 0.80(3) 1.79(3) 49.1(18) no

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



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

data_kom480
_database_code_depnum_ccdc_archive 'CCDC 1485967'
_audit_update_record             
;
2016-08-18 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT482_kom480              
;
PROBLEM: Small D-H..A Angle Rep for N2     ..  N1      ..      40.40 Degree
RESPONSE: Small D-H..A Angle Rep for N2 .. N1 .. 40.40 Degree RESPONSE: This alert A indicate that angle of N1-H1-N2 is too small as hydrogen bonding (D-H?A).  But these nitrogens and hydrogen are from hydrazine "N-NH" group, it isn't  hydrogen bonding. Therefore we regard this alert meaningless.  
;
# Added during the CSD deposition process: Thursday 18 August 2016 08:56 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H22 N4 O4 Pt'
_chemical_formula_moiety         'C18 H22 N4 O4 Pt'
_chemical_formula_weight         553.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_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                   8.0049(3)
_cell_length_b                   7.4611(3)
_cell_length_c                   16.1764(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.3495(13)
_cell_angle_gamma                90.0000
_cell_volume                     943.79(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15423
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.44
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536.00
_exptl_absorpt_coefficient_mu    7.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_T_max  0.328

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18246
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2149
_reflns_number_gt                1947
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0992
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2149
_refine_ls_number_parameters     130
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0315P)²+2.5608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.620
_refine_diff_density_min         -3.760
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 1.0000 1.0000 0.00930(13) Uani 1.0 2 d . . .
O1 O 0.7970(7) 1.0018(3) 0.9032(4) 0.0204(11) Uani 1.0 4 d . . .
O2 O 0.4527(4) 0.8455(4) 0.63490(16) 0.0152(6) Uani 1.0 4 d . . .
N1 N 1.1485(4) 0.8736(4) 0.93282(18) 0.0107(6) Uani 1.0 4 d . . .
N2 N 1.3245(4) 0.8674(5) 0.9680(2) 0.0158(7) Uani 1.0 4 d . . .
C1 C 0.9218(5) 0.8228(5) 0.8069(3) 0.0119(7) Uani 1.0 4 d . . .
C2 C 0.7864(5) 0.9198(5) 0.8298(3) 0.0115(7) Uani 1.0 4 d . . .
C3 C 0.6274(5) 0.9309(5) 0.7721(3) 0.0118(7) Uani 1.0 4 d . . .
C4 C 0.6028(5) 0.8464(5) 0.6938(3) 0.0122(7) Uani 1.0 4 d . . .
C5 C 0.7361(5) 0.7509(6) 0.6700(3) 0.0163(8) Uani 1.0 4 d . . .
C6 C 0.8916(5) 0.7416(5) 0.7257(3) 0.0143(8) Uani 1.0 4 d . . .
C7 C 1.0915(5) 0.8048(5) 0.8573(3) 0.0123(7) Uani 1.0 4 d . . .
C8 C 1.4254(6) 0.7290(6) 0.9395(3) 0.0206(9) Uani 1.0 4 d . . .
C9 C 0.3071(6) 0.9275(6) 0.6569(3) 0.0197(9) Uani 1.0 4 d . . .
H1 H 1.3545 0.8978 1.0225 0.0256 Uiso 1.0 4 calc R . .
H3 H 0.5364 0.9968 0.7868 0.0141 Uiso 1.0 4 calc R . .
H5 H 0.7191 0.6937 0.6163 0.0195 Uiso 1.0 4 calc R . .
H6 H 0.9823 0.6784 0.7093 0.0172 Uiso 1.0 4 calc R . .
H7 H 1.1703 0.7366 0.8339 0.0148 Uiso 1.0 4 calc R . .
H8A H 1.3690 0.6128 0.9409 0.0247 Uiso 1.0 4 calc R . .
H8B H 1.5393 0.7253 0.9767 0.0247 Uiso 1.0 4 calc R . .
H8C H 1.4361 0.7552 0.8815 0.0247 Uiso 1.0 4 calc R . .
H9A H 0.2082 0.9154 0.6096 0.0237 Uiso 1.0 4 calc R . .
H9B H 0.3306 1.0548 0.6690 0.0237 Uiso 1.0 4 calc R . .
H9C H 0.2826 0.8685 0.7071 0.0237 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 O1 2.001(5) yes . .
Pt1 O1 2.001(5) yes . 3_777
Pt1 N1 2.009(4) yes . .
Pt1 N1 2.009(4) yes . 3_777
O1 C2 1.322(7) yes . .
O2 C4 1.364(4) yes . .
O2 C9 1.427(6) yes . .
N1 N2 1.403(5) yes . .
N1 C7 1.313(5) yes . .
N2 C8 1.446(6) yes . .
C1 C2 1.417(6) yes . .
C1 C6 1.419(6) yes . .
C1 C7 1.433(5) yes . .
C2 C3 1.411(5) yes . .
C3 C4 1.391(6) yes . .
C4 C5 1.404(6) yes . .
C5 C6 1.374(5) yes . .
N2 H1 0.891 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Pt1 O1 180.0(3) yes . . 3_777
O1 Pt1 N1 93.18(18) yes . . .
O1 Pt1 N1 86.82(18) yes . . 3_777
O1 Pt1 N1 86.82(18) yes 3_777 . .
O1 Pt1 N1 93.18(18) yes 3_777 . 3_777
N1 Pt1 N1 180.00(16) yes . . 3_777
Pt1 O1 C2 125.8(4) yes . . .
C4 O2 C9 117.9(3) yes . . .
Pt1 N1 N2 117.1(3) yes . . .
Pt1 N1 C7 123.9(3) yes . . .
N2 N1 C7 118.9(4) yes . . .
N1 N2 C8 118.3(3) yes . . .
C2 C1 C6 118.1(3) yes . . .
C2 C1 C7 125.7(4) yes . . .
C6 C1 C7 116.1(4) yes . . .
O1 C2 C1 124.4(4) yes . . .
O1 C2 C3 116.3(4) yes . . .
C1 C2 C3 119.3(4) yes . . .
C2 C3 C4 120.5(4) yes . . .
O2 C4 C3 124.8(4) yes . . .
O2 C4 C5 114.4(4) yes . . .
C3 C4 C5 120.8(4) yes . . .
C4 C5 C6 118.7(4) yes . . .
C1 C6 C5 122.5(4) yes . . .
N1 C7 C1 126.2(4) yes . . .
N1 N2 H1 115.326 no . . .
C8 N2 H1 116.544 no . . .
C2 C3 H3 119.736 no . . .
C4 C3 H3 119.731 no . . .
C4 C5 H5 120.640 no . . .
C6 C5 H5 120.646 no . . .
C1 C6 H6 118.759 no . . .
C5 C6 H6 118.746 no . . .
N1 C7 H7 116.878 no . . .
C1 C7 H7 116.884 no . . .
N2 C8 H8A 109.472 no . . .
N2 C8 H8B 109.481 no . . .
N2 C8 H8C 109.469 no . . .
H8A C8 H8B 109.475 no . . .
H8A C8 H8C 109.464 no . . .
H8B C8 H8C 109.466 no . . .
O2 C9 H9A 109.471 no . . .
O2 C9 H9B 109.470 no . . .
O2 C9 H9C 109.468 no . . .
H9A C9 H9B 109.472 no . . .
H9A C9 H9C 109.473 no . . .
H9B C9 H9C 109.474 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Pt1 N1 N2 168.0(2) no . . . .
O1 Pt1 N1 C7 -8.9(3) no . . . .
N1 Pt1 O1 C2 7.1(4) no . . . .
O1 Pt1 N1 N2 12.0(2) no . . 3_777 3_777
O1 Pt1 N1 C7 -171.1(3) no . . 3_777 3_777
N1 Pt1 O1 C2 -172.9(4) no 3_777 . . .
O1 Pt1 N1 N2 -12.0(2) no 3_777 . . .
O1 Pt1 N1 C7 171.1(3) no 3_777 . . .
N1 Pt1 O1 C2 172.9(4) no . . 3_777 3_777
O1 Pt1 N1 N2 -168.0(2) no 3_777 . 3_777 3_777
O1 Pt1 N1 C7 8.9(3) no 3_777 . 3_777 3_777
N1 Pt1 O1 C2 -7.1(4) no 3_777 . 3_777 3_777
Pt1 O1 C2 C1 -2.8(6) no . . . .
Pt1 O1 C2 C3 176.7(3) no . . . .
C9 O2 C4 C3 -4.2(5) no . . . .
C9 O2 C4 C5 175.1(3) no . . . .
Pt1 N1 N2 C8 158.2(2) no . . . .
Pt1 N1 C7 C1 6.7(5) no . . . .
N2 N1 C7 C1 -170.0(3) no . . . .
C7 N1 N2 C8 -24.9(5) no . . . .
C2 C1 C6 C5 -1.3(6) no . . . .
C6 C1 C2 O1 180.0(4) no . . . .
C6 C1 C2 C3 0.5(5) no . . . .
C2 C1 C7 N1 0.6(6) no . . . .
C7 C1 C2 O1 -2.8(6) no . . . .
C7 C1 C2 C3 177.7(4) no . . . .
C6 C1 C7 N1 177.8(4) no . . . .
C7 C1 C6 C5 -178.8(3) no . . . .
O1 C2 C3 C4 -178.9(4) no . . . .
C1 C2 C3 C4 0.6(6) no . . . .
C2 C3 C4 O2 178.2(3) no . . . .
C2 C3 C4 C5 -1.1(6) no . . . .
O2 C4 C5 C6 -179.0(3) no . . . .
C3 C4 C5 C6 0.3(6) no . . . .
C4 C5 C6 C1 0.9(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 N2 2.927(4) no . 3_777
Pt1 C1 3.325(4) no . .
Pt1 C1 3.325(4) no . 3_777
Pt1 C2 2.974(4) no . 3_777
Pt1 C7 2.951(4) no . 3_777
O1 N2 2.665(7) no . 3_777
O1 C7 3.003(7) no . .
O2 C6 3.591(5) no . .
N1 C2 3.038(5) no . .
C1 C4 2.811(5) no . .
C2 C5 2.827(6) no . .
C3 C6 2.777(6) no . .
C3 C9 2.829(5) no . .
C7 C8 2.776(6) no . .
O1 O2 3.229(5) no . 2_656
O1 C9 3.373(5) no . 2_656
O2 O1 3.229(5) no . 2_646
O2 N2 3.111(4) no . 4_464
O2 C3 3.558(5) no . 2_646
O2 C8 3.330(6) no . 2_756
O2 C8 3.171(5) no . 4_464
N1 C5 3.493(5) no . 2_756
N2 O2 3.111(4) no . 4_665
N2 N2 3.410(5) no . 3_877
N2 C5 3.597(5) no . 2_756
C1 C6 3.551(6) no . 2_756
C1 C9 3.586(6) no . 2_646
C3 O2 3.558(5) no . 2_656
C4 C8 3.556(6) no . 2_756
C5 N1 3.493(5) no . 2_746
C5 N2 3.597(5) no . 2_746
C6 C1 3.551(6) no . 2_746
C6 C7 3.539(6) no . 2_746
C6 C9 3.594(7) no . 2_646
C7 C6 3.539(6) no . 2_756
C8 O2 3.330(6) no . 2_746
C8 O2 3.171(5) no . 4_665
C8 C4 3.556(6) no . 2_746
C9 O1 3.373(5) no . 2_646
C9 C1 3.586(6) no . 2_656
C9 C6 3.594(7) no . 2_656
Pt1 H1 2.8855 no . .
Pt1 H1 2.8855 no . 3_777
O1 H1 2.0252 no . 3_777
O1 H3 2.4933 no . .
O2 H3 2.6565 no . .
O2 H5 2.4884 no . .
N1 H8A 2.6114 no . .
N1 H8B 3.2501 no . .
N1 H8C 2.7549 no . .
N2 H7 2.4573 no . .
C1 H3 3.2987 no . .
C1 H5 3.3056 no . .
C2 H1 3.1601 no . 3_777
C2 H6 3.2881 no . .
C2 H7 3.3511 no . .
C3 H1 3.5343 no . 3_777
C3 H5 3.2880 no . .
C3 H9B 2.7538 no . .
C3 H9C 2.7750 no . .
C4 H6 3.2462 no . .
C4 H9A 3.2026 no . .
C4 H9B 2.6367 no . .
C4 H9C 2.6227 no . .
C5 H3 3.2842 no . .
C6 H7 2.5241 no . .
C7 H1 3.1052 no . .
C7 H6 2.5480 no . .
C7 H8A 2.7435 no . .
C7 H8C 2.7273 no . .
C8 H7 2.3655 no . .
C9 H3 2.5306 no . .
H1 H3 3.1220 no . 3_777
H1 H7 3.3165 no . .
H1 H8A 2.5185 no . .
H1 H8B 2.2046 no . .
H1 H8C 2.7201 no . .
H3 H9A 3.5022 no . .
H3 H9B 2.2781 no . .
H3 H9C 2.3638 no . .
H5 H6 2.3154 no . .
H6 H7 2.2843 no . .
H7 H8A 2.2799 no . .
H7 H8B 3.3388 no . .
H7 H8C 2.1068 no . .
Pt1 H5 3.5353 no . 2_756
Pt1 H5 3.5353 no . 4_565
O1 H6 3.0899 no . 2_756
O1 H8B 3.3124 no . 1_455
O1 H8C 3.3791 no . 1_455
O1 H9A 3.0929 no . 2_656
O1 H9C 3.2535 no . 2_656
O2 H1 2.5713 no . 4_464
O2 H3 2.8872 no . 2_646
O2 H8A 2.8747 no . 2_756
O2 H8A 3.0819 no . 4_464
O2 H8B 3.3678 no . 2_756
O2 H8B 2.8403 no . 4_464
O2 H8C 3.2100 no . 2_756
N1 H5 2.7969 no . 2_756
N1 H6 3.2443 no . 2_756
N1 H9A 3.5320 no . 4_665
N2 H1 3.0857 no . 3_877
N2 H5 2.7764 no . 2_756
N2 H5 3.5630 no . 4_665
N2 H8B 3.2867 no . 3_877
N2 H9A 3.3883 no . 4_665
C1 H6 2.7896 no . 2_756
C1 H9A 3.5700 no . 2_646
C1 H9B 2.9276 no . 2_646
C2 H6 2.8378 no . 2_756
C2 H8C 3.3271 no . 1_455
C2 H9B 2.8814 no . 2_646
C2 H9C 3.4242 no . 2_656
C3 H3 3.5479 no . 2_646
C3 H6 3.5859 no . 2_756
C3 H7 3.4574 no . 2_756
C3 H8C 2.8899 no . 1_455
C3 H8C 3.4266 no . 2_756
C3 H9B 2.9597 no . 2_646
C3 H9C 3.3444 no . 2_656
C4 H1 3.5488 no . 4_464
C4 H3 2.8797 no . 2_646
C4 H7 3.5111 no . 2_756
C4 H8A 2.9933 no . 2_756
C4 H8B 3.4806 no . 4_464
C4 H8C 3.2744 no . 2_756
C4 H9B 3.0716 no . 2_646
C5 H3 3.0809 no . 2_646
C5 H8A 3.2512 no . 2_756
C5 H8B 3.1907 no . 4_464
C5 H9B 3.1310 no . 2_646
C5 H9C 3.4993 no . 2_646
C6 H6 3.5057 no . 2_756
C6 H9B 3.0495 no . 2_646
C6 H9C 3.3446 no . 1_655
C6 H9C 3.3945 no . 2_646
C7 H5 3.2596 no . 2_756
C7 H6 3.0014 no . 2_756
C7 H9C 3.1722 no . 1_655
C8 H1 3.2817 no . 3_877
C8 H3 3.4374 no . 1_655
C8 H5 3.3417 no . 4_665
C8 H8A 3.4060 no . 3_867
C8 H9B 3.1707 no . 2_746
C9 H1 3.3341 no . 4_464
C9 H3 3.4983 no . 2_646
C9 H6 3.4464 no . 1_455
C9 H7 3.5739 no . 1_455
C9 H8A 3.5900 no . 2_756
C9 H8B 3.5009 no . 2_756
C9 H8C 3.3366 no . 2_756
H1 O2 2.5713 no . 4_665
H1 N2 3.0857 no . 3_877
H1 C4 3.5488 no . 4_665
H1 C8 3.2817 no . 3_877
H1 C9 3.3341 no . 4_665
H1 H1 3.0001 no . 3_877
H1 H5 3.1139 no . 2_756
H1 H5 3.0647 no . 4_665
H1 H8B 2.9365 no . 3_877
H1 H8C 3.2882 no . 3_877
H1 H9A 3.0872 no . 4_665
H3 O2 2.8872 no . 2_656
H3 C3 3.5479 no . 2_656
H3 C4 2.8797 no . 2_656
H3 C5 3.0809 no . 2_656
H3 C8 3.4374 no . 1_455
H3 C9 3.4983 no . 2_656
H3 H5 3.1886 no . 2_656
H3 H8C 2.6004 no . 1_455
H3 H8C 3.3812 no . 2_756
H3 H9B 3.4918 no . 2_646
H3 H9C 3.1208 no . 2_656
H5 Pt1 3.5353 no . 2_746
H5 N1 2.7969 no . 2_746
H5 N2 2.7764 no . 2_746
H5 N2 3.5630 no . 4_464
H5 C7 3.2596 no . 2_746
H5 C8 3.3417 no . 4_464
H5 H1 3.1139 no . 2_746
H5 H1 3.0647 no . 4_464
H5 H3 3.1886 no . 2_646
H5 H7 3.5723 no . 2_746
H5 H8A 3.2940 no . 2_756
H5 H8B 2.4793 no . 4_464
H5 H8C 3.5029 no . 2_746
H6 O1 3.0899 no . 2_746
H6 N1 3.2443 no . 2_746
H6 C1 2.7896 no . 2_746
H6 C2 2.8378 no . 2_746
H6 C3 3.5860 no . 2_746
H6 C6 3.5057 no . 2_746
H6 C7 3.0014 no . 2_746
H6 C9 3.4464 no . 1_655
H6 H7 3.5329 no . 2_746
H6 H9A 3.2010 no . 1_655
H6 H9C 2.7977 no . 1_655
H6 H9C 3.5914 no . 2_646
H7 C3 3.4574 no . 2_746
H7 C4 3.5111 no . 2_746
H7 C9 3.5739 no . 1_655
H7 H5 3.5723 no . 2_756
H7 H6 3.5329 no . 2_756
H7 H9C 2.6029 no . 1_655
H8A O2 2.8747 no . 2_746
H8A O2 3.0819 no . 4_665
H8A C4 2.9933 no . 2_746
H8A C5 3.2512 no . 2_746
H8A C8 3.4060 no . 3_867
H8A C9 3.5900 no . 2_746
H8A H5 3.2940 no . 2_746
H8A H8A 3.0295 no . 3_867
H8A H8B 2.8747 no . 3_867
H8A H9A 3.2646 no . 4_665
H8A H9B 3.3103 no . 2_746
H8B O1 3.3124 no . 1_655
H8B O2 3.3678 no . 2_746
H8B O2 2.8403 no . 4_665
H8B N2 3.2867 no . 3_877
H8B C4 3.4806 no . 4_665
H8B C5 3.1907 no . 4_665
H8B C9 3.5009 no . 2_746
H8B H1 2.9365 no . 3_877
H8B H5 2.4793 no . 4_665
H8B H8A 2.8747 no . 3_867
H8B H8B 3.5317 no . 3_867
H8B H9A 3.5481 no . 2_746
H8B H9B 3.0513 no . 2_746
H8C O1 3.3791 no . 1_655
H8C O2 3.2100 no . 2_746
H8C C2 3.3271 no . 1_655
H8C C3 2.8899 no . 1_655
H8C C3 3.4266 no . 2_746
H8C C4 3.2744 no . 2_746
H8C C9 3.3366 no . 2_746
H8C H1 3.2882 no . 3_877
H8C H3 2.6004 no . 1_655
H8C H3 3.3812 no . 2_746
H8C H5 3.5029 no . 2_756
H8C H9B 2.6537 no . 2_746
H8C H9C 2.9494 no . 1_655
H9A O1 3.0929 no . 2_646
H9A N1 3.5320 no . 4_464
H9A N2 3.3883 no . 4_464
H9A C1 3.5700 no . 2_656
H9A H1 3.0872 no . 4_464
H9A H6 3.2010 no . 1_455
H9A H8A 3.2646 no . 4_464
H9A H8B 3.5481 no . 2_756
H9B C1 2.9276 no . 2_656
H9B C2 2.8814 no . 2_656
H9B C3 2.9597 no . 2_656
H9B C4 3.0716 no . 2_656
H9B C5 3.1310 no . 2_656
H9B C6 3.0495 no . 2_656
H9B C8 3.1707 no . 2_756
H9B H3 3.4918 no . 2_656
H9B H8A 3.3103 no . 2_756
H9B H8B 3.0513 no . 2_756
H9B H8C 2.6537 no . 2_756
H9C O1 3.2535 no . 2_646
H9C C2 3.4242 no . 2_646
H9C C3 3.3444 no . 2_646
H9C C5 3.4993 no . 2_656
H9C C6 3.3446 no . 1_455
H9C C6 3.3945 no . 2_656
H9C C7 3.1722 no . 1_455
H9C H3 3.1208 no . 2_646
H9C H6 2.7977 no . 1_455
H9C H6 3.5914 no . 2_656
H9C H7 2.6029 no . 1_455
H9C H8C 2.9494 no . 1_455



#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H1 O1 . . 3_777 2.665(7) 0.891 2.025 127.7 no
N2 H1 N1 . . . 1.403(5) 0.891 1.958 40.4 no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CCD87
_database_code_depnum_ccdc_archive 'CCDC 1485968'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H22 N4 O2 Pt'
_chemical_formula_moiety         'C18 H22 N4 O2 Pt'
_chemical_formula_weight         521.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3758
_cell_length_b                   8.6130
_cell_length_c                   16.9067
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1802.1319
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2665
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008.00
_exptl_absorpt_coefficient_mu    7.774
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_T_max  0.733

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            12615
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         4.055
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2044
_reflns_number_gt                1305
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.2098
_refine_ls_wR_factor_gt          0.1833
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2044
_refine_ls_number_parameters     115
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0843P)²+5.9141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.17
_refine_diff_density_min         -1.85
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5 0.0 0.5 0.0287(3) Uani 1 4 d . . .
O1 O 0.6010(6) -0.0262(8) 0.5894(4) 0.076(2) Uani 1 8 d . . .
N1 N 0.4392(6) 0.1989(8) 0.5447(4) 0.060(2) Uani 1 8 d . . .
N2 N 0.3636(8) 0.3017(11) 0.5057(5) 0.081(3) Uani 1 8 d . . .
C1 C 0.5426(7) 0.1989(11) 0.6663(6) 0.051(2) Uani 1 8 d . . .
C2 C 0.6054(9) 0.0655(14) 0.6556(5) 0.066(3) Uani 1 8 d . . .
C3 C 0.6812(10) 0.0220(13) 0.7106(7) 0.074(3) Uani 1 8 d . . .
C4 C 0.6947(9) 0.1020(15) 0.7768(7) 0.082(3) Uani 1 8 d . . .
C5 C 0.6332(9) 0.2342(14) 0.7941(6) 0.076(3) Uani 1 8 d . . .
C6 C 0.5597(10) 0.2800(14) 0.7418(7) 0.079(3) Uani 1 8 d . . .
C7 C 0.4669(8) 0.2529(13) 0.6113(7) 0.064(3) Uani 1 8 d . . .
C8 C 0.4065(10) 0.3686(13) 0.4350(7) 0.086(4) Uani 1 8 d . . .
C9 C 0.2570(7) 0.2343(12) 0.4987(4) 0.055(4) Uani 1 8 d . . .
H3 H 0.72478 -0.06727 0.70113 0.0869 Uiso 1 8 calc . . .
H4 H 0.74818 0.06955 0.8136 0.0956 Uiso 1 8 calc . . .
H5 H 0.64269 0.28873 0.84219 0.0899 Uiso 1 8 calc . . .
H6 H 0.51692 0.3689 0.75252 0.0945 Uiso 1 8 calc . . .
H7 H 0.43073 0.34693 0.62608 0.0761 Uiso 1 8 calc . . .
H8A H 0.47847 0.41249 0.44564 0.1032 Uiso 1 8 calc . . .
H8B H 0.41395 0.28747 0.39394 0.1032 Uiso 1 8 calc . . .
H8C H 0.35922 0.45081 0.41468 0.1032 Uiso 1 8 calc . . .
H9A H 0.23533 0.19303 0.55041 0.0658 Uiso 1 8 calc . . .
H9B H 0.20504 0.31169 0.48102 0.0658 Uiso 1 8 calc . . .
H9C H 0.25978 0.14835 0.46029 0.0658 Uiso 1 8 calc . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 O1 1.974(8) yes . .
Pt1 O1 1.974(8) yes . 5_656
Pt1 N1 2.018(7) yes . .
Pt1 N1 2.018(7) yes . 5_656
O1 C2 1.372(12) yes . .
N1 N2 1.447(12) yes . .
N1 C7 1.265(13) yes . .
N2 C8 1.430(15) yes . .
N2 C9 1.446(13) yes . .
C1 C2 1.399(14) yes . .
C1 C6 1.470(15) yes . .
C1 C7 1.400(14) yes . .
C2 C3 1.372(16) yes . .
C3 C4 1.324(17) yes . .
C4 C5 1.401(17) yes . .
C5 C6 1.328(16) yes . .
C3 H3 0.953(11) no . .
C4 H4 0.951(11) no . .
C5 H5 0.947(11) no . .
C6 H6 0.948(12) no . .
C7 H7 0.959(11) no . .
C8 H8A 0.984(12) no . .
C8 H8B 0.989(12) no . .
C8 H8C 0.980(12) no . .
C9 H9A 0.980(8) no . .
C9 H9B 0.973(9) no . .
C9 H9C 0.986(9) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Pt1 O1 180.0(4) yes . . 5_656
O1 Pt1 N1 92.7(3) yes . . .
O1 Pt1 N1 87.3(3) yes . . 5_656
O1 Pt1 N1 87.3(3) yes 5_656 . .
O1 Pt1 N1 92.7(3) yes 5_656 . 5_656
N1 Pt1 N1 180.0(4) yes . . 5_656
Pt1 O1 C2 125.7(7) yes . . .
Pt1 N1 N2 126.2(6) yes . . .
Pt1 N1 C7 123.0(7) yes . . .
N2 N1 C7 110.8(8) yes . . .
N1 N2 C8 112.8(9) yes . . .
N1 N2 C9 112.4(8) yes . . .
C8 N2 C9 115.6(8) yes . . .
C2 C1 C6 115.0(9) yes . . .
C2 C1 C7 123.9(9) yes . . .
C6 C1 C7 121.1(9) yes . . .
O1 C2 C1 123.8(9) yes . . .
O1 C2 C3 115.0(10) yes . . .
C1 C2 C3 121.1(9) yes . . .
C2 C3 C4 121.1(11) yes . . .
C3 C4 C5 122.1(11) yes . . .
C4 C5 C6 118.3(11) yes . . .
C1 C6 C5 122.4(11) yes . . .
N1 C7 C1 130.6(10) yes . . .
C2 C3 H3 119.6(11) no . . .
C4 C3 H3 119.3(12) no . . .
C3 C4 H4 119.2(12) no . . .
C5 C4 H4 118.7(11) no . . .
C4 C5 H5 121.0(11) no . . .
C6 C5 H5 120.6(12) no . . .
C1 C6 H6 118.0(11) no . . .
C5 C6 H6 119.6(12) no . . .
N1 C7 H7 114.6(10) no . . .
C1 C7 H7 114.8(10) no . . .
N2 C8 H8A 109.7(11) no . . .
N2 C8 H8B 109.7(10) no . . .
N2 C8 H8C 111.2(11) no . . .
H8A C8 H8B 108.4(12) no . . .
H8A C8 H8C 109.1(11) no . . .
H8B C8 H8C 108.7(12) no . . .
N2 C9 H9A 108.8(7) no . . .
N2 C9 H9B 110.6(9) no . . .
N2 C9 H9C 108.9(8) no . . .
H9A C9 H9B 110.0(8) no . . .
H9A C9 H9C 109.0(9) no . . .
H9B C9 H9C 109.5(7) 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Pt1 N1 N2 173.1(6) no . . . .
O1 Pt1 N1 C7 -4.2(6) no . . . .
N1 Pt1 O1 C2 5.4(6) no . . . .
O1 Pt1 N1 N2 6.9(6) no . . 5_656 5_656
O1 Pt1 N1 C7 -175.8(6) no . . 5_656 5_656
N1 Pt1 O1 C2 -174.6(6) no 5_656 . . .
O1 Pt1 N1 N2 -6.9(6) no 5_656 . . .
O1 Pt1 N1 C7 175.8(6) no 5_656 . . .
N1 Pt1 O1 C2 174.6(6) no . . 5_656 5_656
O1 Pt1 N1 N2 -173.1(6) no 5_656 . 5_656 5_656
O1 Pt1 N1 C7 4.2(6) no 5_656 . 5_656 5_656
N1 Pt1 O1 C2 -5.4(6) no 5_656 . 5_656 5_656
Pt1 O1 C2 C1 -4.7(14) no . . . .
Pt1 O1 C2 C3 178.7(5) no . . . .
Pt1 N1 N2 C8 -63.0(9) no . . . .
Pt1 N1 N2 C9 69.9(9) no . . . .
Pt1 N1 C7 C1 2.3(15) no . . . .
N2 N1 C7 C1 -175.3(9) no . . . .
C7 N1 N2 C8 114.6(8) no . . . .
C7 N1 N2 C9 -112.5(8) no . . . .
C2 C1 C6 C5 3.3(15) no . . . .
C6 C1 C2 O1 179.8(9) no . . . .
C6 C1 C2 C3 -3.8(14) no . . . .
C2 C1 C7 N1 0.1(17) no . . . .
C7 C1 C2 O1 1.1(15) no . . . .
C7 C1 C2 C3 177.5(8) no . . . .
C6 C1 C7 N1 -178.6(10) no . . . .
C7 C1 C6 C5 -177.9(9) no . . . .
O1 C2 C3 C4 179.1(9) no . . . .
C1 C2 C3 C4 2.4(16) no . . . .
C2 C3 C4 C5 -0.2(18) no . . . .
C3 C4 C5 C6 -0.3(17) no . . . .
C4 C5 C6 C1 -1.4(17) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 N2 3.100(10) no . 5_656
Pt1 C1 3.335(9) no . .
Pt1 C1 3.335(9) no . 5_656
Pt1 C2 2.990(10) no . 5_656
Pt1 C7 2.907(11) no . 5_656
Pt1 C8 3.554(11) no . .
Pt1 C8 3.554(11) no . 5_656
O1 N2 2.900(12) no . 5_656
O1 C4 3.549(14) no . .
O1 C7 2.944(13) no . .
O1 C8 2.979(13) no . 5_656
O1 C9 2.919(12) no . 5_656
N1 C2 3.011(13) no . .
C1 C4 2.780(14) no . .
C2 C5 2.776(15) no . .
C3 C6 2.734(16) no . .
C7 C8 3.230(17) no . .
C7 C9 3.224(13) no . .
O1 C9 3.503(12) no . 6_556
C9 O1 3.503(12) no . 6_456
Pt1 H8B 3.2373 no . .
Pt1 H8B 3.2373 no . 5_656
Pt1 H9C 3.3048 no . .
Pt1 H9C 3.3048 no . 5_656
O1 H3 2.458(8) no . .
O1 H8A 3.519(7) no . 5_656
O1 H8B 2.275(7) no . 5_656
O1 H9A 3.428(7) no . 5_656
O1 H9C 2.187(8) no . 5_656
N1 H8A 2.534(7) no . .
N1 H8B 2.679(7) no . .
N1 H8C 3.243(7) no . .
N1 H9A 2.526(7) no . .
N1 H9B 3.240(7) no . .
N1 H9C 2.675(7) no . .
N2 H7 2.232(9) no . .
C1 H3 3.269(9) no . .
C1 H5 3.313(9) no . .
C2 H4 3.203(10) no . .
C2 H6 3.273(11) no . .
C2 H7 3.286(11) no . .
C2 H8B 3.162(12) no . 5_656
C2 H9C 3.165(11) no . 5_656
C3 H5 3.234(11) no . .
C3 H8B 3.408(11) no . 5_656
C3 H9C 3.321(12) no . 5_656
C4 H6 3.208(12) no . .
C5 H3 3.240(12) no . .
C6 H4 3.194(12) no . .
C6 H7 2.590(12) no . .
C7 H6 2.662(11) no . .
C7 H8A 3.123(11) no . .
C7 H9A 3.088(10) no . .
C8 H7 3.250(13) no . .
C8 H9A 3.253(12) no . .
C8 H9B 2.658(12) no . .
C8 H9C 2.661(12) no . .
C9 H7 3.194(8) no . .
C9 H8A 3.267(9) no . .
C9 H8B 2.669(8) no . .
C9 H8C 2.664(9) no . .
H3 H4 2.2557 no . .
H3 H8B 3.0213 no . 5_656
H3 H9C 2.8235 no . 5_656
H4 H5 2.3456 no . .
H5 H6 2.2799 no . .
H6 H7 2.3965 no . .
H7 H8A 3.1582 no . .
H7 H9A 3.0400 no . .
H8A H9B 3.5444 no . .
H8A H9C 3.5443 no . .
H8B H9A 3.5421 no . .
H8B H9B 2.9825 no . .
H8B H9C 2.5168 no . .
H8C H9A 3.5421 no . .
H8C H9B 2.5169 no . .
H8C H9C 2.9825 no . .
Pt1 H9B 3.0286 no . 2_545
Pt1 H9B 3.0286 no . 6_556
O1 H6 3.176(7) no . 7_646
O1 H8C 3.262(8) no . 6_556
O1 H9B 2.548(7) no . 6_556
N1 H4 3.546(7) no . 8_456
N1 H8A 3.502(7) no . 5_666
N1 H9B 3.320(7) no . 6_556
N2 H8A 3.249(10) no . 5_666
N2 H9C 3.440(10) no . 2_555
C1 H3 3.562(9) no . 2_655
C1 H6 3.241(9) no . 7_646
C1 H8C 3.529(9) no . 5_666
C1 H9B 3.203(9) no . 6_556
C2 H6 2.751(11) no . 7_646
C2 H8C 3.362(11) no . 6_556
C2 H9B 2.825(10) no . 6_556
C3 H6 2.853(12) no . 7_646
C3 H7 3.438(12) no . 7_646
C3 H8C 3.065(12) no . 6_556
C3 H9B 3.554(12) no . 6_556
C4 H3 3.278(13) no . 2_655
C4 H5 3.543(12) no . 2_645
C4 H6 3.336(12) no . 7_646
C4 H7 3.152(12) no . 7_646
C4 H9A 3.067(12) no . 8_556
C5 H3 2.912(12) no . 2_655
C5 H4 3.257(12) no . 2_655
C5 H8A 3.440(11) no . 3_555
C5 H8B 3.202(11) no . 3_555
C5 H9A 2.939(11) no . 8_556
C6 H3 3.053(12) no . 2_655
C6 H8B 3.195(12) no . 3_555
C7 H4 3.381(10) no . 8_456
C7 H8A 3.113(11) no . 5_666
C7 H8C 3.367(10) no . 5_666
C7 H9B 3.381(10) no . 6_556
C8 H5 3.583(12) no . 3_554
C8 H7 3.335(12) no . 5_666
C8 H8A 3.107(12) no . 5_666
C8 H9C 3.197(12) no . 2_555
C9 H4 3.477(8) no . 8_456
C9 H5 3.075(8) no . 8_456
C9 H8C 3.170(9) no . 2_545
H3 C1 3.562(9) no . 2_645
H3 C4 3.278(13) no . 2_645
H3 C5 2.912(12) no . 2_645
H3 C6 3.053(12) no . 2_645
H3 H5 3.1490 no . 2_645
H3 H6 3.3579 no . 2_645
H3 H6 3.1407 no . 7_646
H3 H7 3.5755 no . 7_646
H3 H8C 2.7583 no . 6_556
H4 N1 3.546(7) no . 8_556
H4 C5 3.257(12) no . 2_645
H4 C7 3.381(10) no . 8_556
H4 C9 3.477(8) no . 8_556
H4 H5 2.8121 no . 2_645
H4 H6 3.5361 no . 2_645
H4 H7 3.1015 no . 7_646
H4 H7 3.4426 no . 8_556
H4 H9A 2.5382 no . 8_556
H5 C4 3.543(12) no . 2_655
H5 C8 3.583(12) no . 3_555
H5 C9 3.075(8) no . 8_556
H5 H3 3.1490 no . 2_655
H5 H4 2.8121 no . 2_655
H5 H8A 3.1927 no . 3_555
H5 H8B 3.0348 no . 3_555
H5 H9A 2.3002 no . 8_556
H5 H9B 3.0933 no . 8_556
H6 O1 3.176(7) no . 7_656
H6 C1 3.241(9) no . 7_656
H6 C2 2.751(11) no . 7_656
H6 C3 2.853(12) no . 7_656
H6 C4 3.336(12) no . 7_656
H6 H3 3.3579 no . 2_655
H6 H3 3.1407 no . 7_656
H6 H4 3.5361 no . 2_655
H6 H8B 3.0256 no . 3_555
H6 H8C 3.5710 no . 5_666
H7 C3 3.438(12) no . 7_656
H7 C4 3.152(12) no . 7_656
H7 C8 3.335(12) no . 5_666
H7 H3 3.5755 no . 7_656
H7 H4 3.1015 no . 7_656
H7 H4 3.4426 no . 8_456
H7 H8A 2.6508 no . 5_666
H7 H8C 3.2043 no . 5_666
H8A N1 3.502(7) no . 5_666
H8A N2 3.249(10) no . 5_666
H8A C5 3.440(11) no . 3_554
H8A C7 3.113(11) no . 5_666
H8A C8 3.107(12) no . 5_666
H8A H5 3.1927 no . 3_554
H8A H7 2.6508 no . 5_666
H8A H8A 2.4362 no . 5_666
H8A H8C 3.3163 no . 5_666
H8A H9A 3.3069 no . 6_556
H8A H9C 3.5892 no . 2_555
H8B C5 3.202(11) no . 3_554
H8B C6 3.195(12) no . 3_554
H8B H5 3.0348 no . 3_554
H8B H6 3.0256 no . 3_554
H8C O1 3.262(8) no . 6_456
H8C C1 3.529(9) no . 5_666
H8C C2 3.362(11) no . 6_456
H8C C3 3.065(12) no . 6_456
H8C C7 3.367(10) no . 5_666
H8C C9 3.170(9) no . 2_555
H8C H3 2.7583 no . 6_456
H8C H6 3.5710 no . 5_666
H8C H7 3.2043 no . 5_666
H8C H8A 3.3163 no . 5_666
H8C H9A 3.3147 no . 2_555
H8C H9B 3.3988 no . 2_555
H8C H9C 2.3787 no . 2_555
H9A C4 3.067(12) no . 8_456
H9A C5 2.939(11) no . 8_456
H9A H4 2.5382 no . 8_456
H9A H5 2.3002 no . 8_456
H9A H8A 3.3069 no . 6_456
H9A H8C 3.3147 no . 2_545
H9A H9B 3.5649 no . 2_545
H9B Pt1 3.0286 no . 2_555
H9B O1 2.548(7) no . 6_456
H9B N1 3.320(7) no . 6_456
H9B C1 3.203(9) no . 6_456
H9B C2 2.825(10) no . 6_456
H9B C3 3.554(12) no . 6_456
H9B C7 3.381(10) no . 6_456
H9B H5 3.0933 no . 8_456
H9B H8C 3.3988 no . 2_545
H9B H9A 3.5649 no . 2_555
H9B H9C 2.9530 no . 2_555
H9C N2 3.440(10) no . 2_545
H9C C8 3.197(12) no . 2_545
H9C H8A 3.5892 no . 2_545
H9C H8C 2.3787 no . 2_545
H9C H9B 2.9530 no . 2_545

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

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



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

data_kom220
_database_code_depnum_ccdc_archive 'CCDC 1485969'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H26 N4 O4 Pt'
_chemical_formula_moiety         'C20 H26 N4 O4 Pt'
_chemical_formula_weight         581.54
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_Int_Tables_number      88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 3/4-Y,1/4+X,1/4+Z
3 1/2-X,-Y,1/2+Z
4 3/4+Y,3/4-X,3/4+Z
5 -X,-Y,-Z
6 3/4+Y,1/4-X,1/4-Z
7 1/2+X,+Y,1/2-Z
8 3/4-Y,3/4+X,3/4-Z
9 1/2+X,1/2+Y,1/2+Z
10 1/4-Y,3/4+X,3/4+Z
11 -X,1/2-Y,+Z
12 1/4+Y,1/4-X,1/4+Z
13 1/2-X,1/2-Y,1/2-Z
14 1/4+Y,3/4-X,3/4-Z
15 +X,1/2+Y,-Z
16 1/4-Y,1/4+X,1/4-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.814(5)
_cell_length_b                   16.814(5)
_cell_length_c                   14.083(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3981.1(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2017
_cell_measurement_theta_min      11.48
_cell_measurement_theta_max      27.75
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272.00
_exptl_absorpt_coefficient_mu    7.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_T_max  0.244

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            38971
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2272
_reflns_number_gt                2138
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0632
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2272
_refine_ls_number_parameters     133
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0000P)²+33.3184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.01289(8) Uani 1.0 8 d . . .
O1 O -0.01492(16) 0.53882(17) 0.1303(2) 0.0196(6) Uani 1.0 16 d . . .
O2 O 0.03232(18) 0.58167(18) 0.4546(2) 0.0235(7) Uani 1.0 16 d . . .
N1 N 0.08983(17) 0.42855(18) 0.0394(3) 0.0145(6) Uani 1.0 16 d . . .
N2 N 0.1329(2) 0.3745(2) -0.0194(3) 0.0196(7) Uani 1.0 16 d . . .
C1 C 0.0909(2) 0.4681(3) 0.2051(3) 0.0163(7) Uani 1.0 16 d . . .
C2 C 0.0267(3) 0.5219(2) 0.2047(3) 0.0157(7) Uani 1.0 16 d . . .
C3 C 0.0046(3) 0.5586(3) 0.2894(3) 0.0178(8) Uani 1.0 16 d . . .
C4 C 0.0477(3) 0.5459(3) 0.3705(3) 0.0186(8) Uani 1.0 16 d . . .
C5 C 0.1129(3) 0.4946(3) 0.3712(3) 0.0214(8) Uani 1.0 16 d . . .
C6 C 0.1327(3) 0.4563(3) 0.2905(3) 0.0184(8) Uani 1.0 16 d . . .
C7 C 0.1162(3) 0.4247(3) 0.1252(3) 0.0162(7) Uani 1.0 16 d . . .
C8 C 0.0820(3) 0.3111(3) -0.0526(4) 0.0276(10) Uani 1.0 16 d . . .
C9 C 0.1792(3) 0.4141(3) -0.0915(4) 0.0246(9) Uani 1.0 16 d . . .
C10 C -0.0376(3) 0.6289(3) 0.4597(3) 0.0250(9) Uani 1.0 16 d . . .
H3 H -0.0405 0.5927 0.2909 0.0214 Uiso 1.0 16 calc R . .
H5 H 0.1428 0.4867 0.4276 0.0257 Uiso 1.0 16 calc R . .
H6 H 0.1762 0.4203 0.2913 0.0220 Uiso 1.0 16 calc R . .
H7 H 0.1581 0.3878 0.1358 0.0194 Uiso 1.0 16 calc R . .
H8A H 0.0416 0.3330 -0.0954 0.0331 Uiso 1.0 16 calc R . .
H8B H 0.0560 0.2857 0.0017 0.0331 Uiso 1.0 16 calc R . .
H8C H 0.1140 0.2717 -0.0868 0.0331 Uiso 1.0 16 calc R . .
H9A H 0.2210 0.4459 -0.0613 0.0295 Uiso 1.0 16 calc R . .
H9B H 0.1445 0.4490 -0.1287 0.0295 Uiso 1.0 16 calc R . .
H9C H 0.2034 0.3744 -0.1333 0.0295 Uiso 1.0 16 calc R . .
H10A H -0.0325 0.6744 0.4165 0.0299 Uiso 1.0 16 calc R . .
H10B H -0.0447 0.6482 0.5248 0.0299 Uiso 1.0 16 calc R . .
H10C H -0.0837 0.5968 0.4412 0.0299 Uiso 1.0 16 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 O1 1.964(3) yes . .
Pt1 O1 1.964(3) yes . 5_565
Pt1 N1 2.008(3) yes . .
Pt1 N1 2.008(3) yes . 5_565
O1 C2 1.291(5) yes . .
O2 C4 1.354(5) yes . .
O2 C10 1.420(6) yes . .
N1 N2 1.427(5) yes . .
N1 C7 1.287(6) yes . .
N2 C8 1.445(6) yes . .
N2 C9 1.441(6) yes . .
C1 C2 1.409(6) yes . .
C1 C6 1.406(6) yes . .
C1 C7 1.408(6) yes . .
C2 C3 1.394(6) yes . .
C3 C4 1.370(6) yes . .
C4 C5 1.394(6) yes . .
C5 C6 1.348(6) yes . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Pt1 O1 180.00(17) yes . . 5_565
O1 Pt1 N1 92.08(13) yes . . .
O1 Pt1 N1 87.92(13) yes . . 5_565
O1 Pt1 N1 87.92(13) yes 5_565 . .
O1 Pt1 N1 92.08(13) yes 5_565 . 5_565
N1 Pt1 N1 180.00(18) yes . . 5_565
Pt1 O1 C2 128.0(3) yes . . .
C4 O2 C10 116.8(4) yes . . .
Pt1 N1 N2 127.0(3) yes . . .
Pt1 N1 C7 123.3(3) yes . . .
N2 N1 C7 109.7(3) yes . . .
N1 N2 C8 110.9(3) yes . . .
N1 N2 C9 112.9(3) yes . . .
C8 N2 C9 115.6(4) yes . . .
C2 C1 C6 118.5(4) yes . . .
C2 C1 C7 124.1(4) yes . . .
C6 C1 C7 117.4(4) yes . . .
O1 C2 C1 124.1(4) yes . . .
O1 C2 C3 116.9(4) yes . . .
C1 C2 C3 119.0(4) yes . . .
C2 C3 C4 120.2(4) yes . . .
O2 C4 C3 124.0(4) yes . . .
O2 C4 C5 114.8(4) yes . . .
C3 C4 C5 121.3(4) yes . . .
C4 C5 C6 118.9(4) yes . . .
C1 C6 C5 122.0(4) yes . . .
N1 C7 C1 128.3(4) yes . . .
C2 C3 H3 119.893 no . . .
C4 C3 H3 119.897 no . . .
C4 C5 H5 120.553 no . . .
C6 C5 H5 120.549 no . . .
C1 C6 H6 118.995 no . . .
C5 C6 H6 118.997 no . . .
N1 C7 H7 115.852 no . . .
C1 C7 H7 115.866 no . . .
N2 C8 H8A 109.457 no . . .
N2 C8 H8B 109.478 no . . .
N2 C8 H8C 109.471 no . . .
H8A C8 H8B 109.474 no . . .
H8A C8 H8C 109.467 no . . .
H8B C8 H8C 109.481 no . . .
N2 C9 H9A 109.471 no . . .
N2 C9 H9B 109.463 no . . .
N2 C9 H9C 109.473 no . . .
H9A C9 H9B 109.474 no . . .
H9A C9 H9C 109.479 no . . .
H9B C9 H9C 109.467 no . . .
O2 C10 H10A 109.477 no . . .
O2 C10 H10B 109.473 no . . .
O2 C10 H10C 109.471 no . . .
H10A C10 H10B 109.475 no . . .
H10A C10 H10C 109.462 no . . .
H10B C10 H10C 109.469 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Pt1 N1 N2 177.2(3) no . . . .
O1 Pt1 N1 C7 -1.7(3) no . . . .
N1 Pt1 O1 C2 3.6(3) no . . . .
O1 Pt1 N1 N2 2.8(3) no . . 5_565 5_565
O1 Pt1 N1 C7 -178.3(3) no . . 5_565 5_565
N1 Pt1 O1 C2 -176.4(3) no 5_565 . . .
O1 Pt1 N1 N2 -2.8(3) no 5_565 . . .
O1 Pt1 N1 C7 178.3(3) no 5_565 . . .
N1 Pt1 O1 C2 176.4(3) no . . 5_565 5_565
O1 Pt1 N1 N2 -177.2(3) no 5_565 . 5_565 5_565
O1 Pt1 N1 C7 1.7(3) no 5_565 . 5_565 5_565
N1 Pt1 O1 C2 -3.6(3) no 5_565 . 5_565 5_565
Pt1 O1 C2 C1 -2.4(5) no . . . .
Pt1 O1 C2 C3 178.86(19) no . . . .
C10 O2 C4 C3 6.3(6) no . . . .
C10 O2 C4 C5 -174.5(3) no . . . .
Pt1 N1 N2 C8 -65.6(4) no . . . .
Pt1 N1 N2 C9 66.0(4) no . . . .
Pt1 N1 C7 C1 -1.4(6) no . . . .
N2 N1 C7 C1 179.5(3) no . . . .
C7 N1 N2 C8 113.5(3) no . . . .
C7 N1 N2 C9 -115.0(4) no . . . .
C2 C1 C6 C5 0.3(6) no . . . .
C6 C1 C2 O1 178.4(4) no . . . .
C6 C1 C2 C3 -2.9(5) no . . . .
C2 C1 C7 N1 3.8(7) no . . . .
C7 C1 C2 O1 -1.7(6) no . . . .
C7 C1 C2 C3 177.0(3) no . . . .
C6 C1 C7 N1 -176.3(4) no . . . .
C7 C1 C6 C5 -179.6(3) no . . . .
O1 C2 C3 C4 -177.6(3) no . . . .
C1 C2 C3 C4 3.6(6) no . . . .
C2 C3 C4 O2 177.3(4) no . . . .
C2 C3 C4 C5 -1.8(6) no . . . .
O2 C4 C5 C6 -180.0(3) no . . . .
C3 C4 C5 C6 -0.8(6) no . . . .
C4 C5 C6 C1 1.6(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 N2 3.086(4) no . 5_565
Pt1 C1 3.312(4) no . .
Pt1 C1 3.312(4) no . 5_565
Pt1 C2 2.940(4) no . 5_565
Pt1 C7 2.920(4) no . 5_565
Pt1 C8 3.540(5) no . .
Pt1 C8 3.540(5) no . 5_565
Pt1 C9 3.580(5) no . .
Pt1 C9 3.580(5) no . 5_565
O1 N2 2.915(5) no . 5_565
O1 C4 3.544(5) no . .
O1 C7 2.924(5) no . .
O1 C8 2.972(6) no . 5_565
O1 C9 2.924(5) no . 5_565
O2 C6 3.554(5) no . .
N1 C2 3.001(5) no . .
C1 C4 2.767(6) no . .
C2 C5 2.795(6) no . .
C3 C6 2.757(6) no . .
C3 C10 2.766(6) no . .
C7 C8 3.200(6) no . .
C7 C9 3.234(6) no . .
O2 O2 3.218(5) no . 5_566
O2 C4 3.533(5) no . 5_566
O2 C10 3.523(6) no . 8_555
N2 C2 3.571(5) no . 6_455
C2 N2 3.571(5) no . 16_555
C3 C10 3.243(6) no . 8_555
C4 O2 3.533(5) no . 5_566
C4 C10 3.261(6) no . 8_555
C5 C10 3.404(6) no . 5_566
C8 C8 3.441(7) no . 11_555
C10 O2 3.523(6) no . 14_455
C10 C3 3.243(6) no . 14_455
C10 C4 3.261(6) no . 14_455
C10 C5 3.404(6) no . 5_566
Pt1 H8A 3.1894 no . .
Pt1 H8A 3.1894 no . 5_565
Pt1 H9B 3.1498 no . .
Pt1 H9B 3.1498 no . 5_565
O1 H3 2.4728 no . .
O1 H8A 2.2550 no . 5_565
O1 H8B 3.5553 no . 5_565
O1 H9B 2.1879 no . 5_565
O1 H9C 3.4890 no . 5_565
O2 H3 2.6174 no . .
O2 H5 2.4786 no . .
N1 H8A 2.6156 no . .
N1 H8B 2.5245 no . .
N1 H8C 3.2065 no . .
N1 H9A 2.6381 no . .
N1 H9B 2.5637 no . .
N1 H9C 3.2243 no . .
N2 H7 2.2373 no . .
C1 H3 3.2750 no . .
C1 H5 3.2679 no . .
C2 H6 3.2754 no . .
C2 H7 3.3024 no . .
C2 H8A 3.1042 no . 5_565
C2 H9B 3.1081 no . 5_565
C3 H5 3.2640 no . .
C3 H8A 3.3739 no . 5_565
C3 H9B 3.3786 no . 5_565
C3 H10A 2.7173 no . .
C3 H10C 2.6812 no . .
C4 H6 3.2201 no . .
C4 H10A 2.6287 no . .
C4 H10B 3.1780 no . .
C4 H10C 2.5711 no . .
C5 H3 3.2634 no . .
C6 H7 2.5009 no . .
C7 H6 2.5487 no . .
C7 H8B 3.0830 no . .
C7 H9A 3.1816 no . .
C8 H7 3.2154 no . .
C8 H9A 3.2560 no . .
C8 H9B 2.7614 no . .
C8 H9C 2.5662 no . .
C9 H7 3.2495 no . .
C9 H8A 2.6856 no . .
C9 H8B 3.2662 no . .
C9 H8C 2.6336 no . .
C10 H3 2.4549 no . .
H3 H8A 3.0231 no . 5_565
H3 H9B 2.9598 no . 5_565
H3 H9C 3.5678 no . 5_565
H3 H10A 2.2444 no . .
H3 H10B 3.4251 no . .
H3 H10C 2.2396 no . .
H5 H6 2.2915 no . .
H6 H7 2.2772 no . .
H7 H8B 3.0755 no . .
H7 H9A 3.1254 no . .
H8A H9A 3.5956 no . .
H8A H9B 2.6492 no . .
H8A H9C 2.8589 no . .
H8B H9C 3.4613 no . .
H8C H9A 3.4549 no . .
H8C H9B 3.0820 no . .
H8C H9C 2.3807 no . .
Pt1 H6 3.1741 no . 4_454
Pt1 H6 3.1741 no . 16_555
Pt1 H7 3.2164 no . 4_454
Pt1 H7 3.2164 no . 16_555
O1 H6 3.4082 no . 4_454
O1 H7 3.0252 no . 16_555
O2 H3 3.0069 no . 8_555
O2 H5 3.5689 no . 5_566
O2 H8C 3.0809 no . 4_455
O2 H9C 2.8201 no . 4_455
O2 H9C 3.5499 no . 16_555
O2 H10A 2.9415 no . 8_555
O2 H10C 3.4507 no . 5_566
O2 H10C 3.2201 no . 8_555
N1 H6 2.7918 no . 4_454
N1 H7 3.5884 no . 4_454
N2 H6 3.5141 no . 4_454
N2 H9B 3.4667 no . 2_555
C1 H5 3.4108 no . 4_454
C1 H6 3.2042 no . 4_454
C1 H8B 3.5103 no . 16_555
C1 H8C 3.1757 no . 16_555
C1 H9A 3.5936 no . 2_555
C2 H6 3.4481 no . 4_454
C2 H7 3.5956 no . 16_555
C2 H8C 3.3422 no . 16_555
C2 H10B 3.3451 no . 8_555
C2 H10C 3.5457 no . 8_555
C3 H8C 3.3692 no . 16_555
C3 H9C 3.0964 no . 16_555
C3 H10A 2.9902 no . 8_555
C3 H10B 3.0929 no . 8_555
C3 H10C 3.0968 no . 8_555
C4 H3 3.5388 no . 8_555
C4 H8C 3.3074 no . 16_555
C4 H9C 3.2906 no . 16_555
C4 H10A 2.9686 no . 8_555
C4 H10B 3.5812 no . 5_566
C4 H10B 3.4919 no . 8_555
C4 H10C 2.8274 no . 8_555
C5 H8C 3.1893 no . 16_555
C5 H9A 3.1165 no . 3_565
C5 H9C 3.5710 no . 4_455
C5 H10B 3.0359 no . 5_566
C5 H10C 3.0953 no . 5_566
C5 H10C 3.0933 no . 8_555
C6 H5 3.4673 no . 4_454
C6 H8C 3.0940 no . 16_555
C6 H9A 3.2289 no . 2_555
C6 H10B 3.4697 no . 5_566
C6 H10C 3.5568 no . 8_555
C7 H6 2.9168 no . 4_454
C7 H9A 3.3754 no . 2_555
C7 H9B 3.1480 no . 2_555
C8 H8A 3.2495 no . 11_555
C8 H8B 2.9374 no . 11_555
C8 H10B 3.0306 no . 2_554
C9 H3 3.5197 no . 6_455
C9 H5 3.5644 no . 2_554
C9 H5 3.4379 no . 3_564
C9 H6 3.2746 no . 4_454
C9 H7 3.0852 no . 4_454
C9 H10C 3.4278 no . 6_455
C10 H3 3.5460 no . 8_555
C10 H3 3.3811 no . 14_455
C10 H5 3.0699 no . 5_566
C10 H8C 3.0363 no . 4_455
C10 H9C 3.4636 no . 16_555
C10 H10A 2.9995 no . 8_555
C10 H10A 3.5631 no . 11_565
C10 H10A 3.1998 no . 14_455
H3 O2 3.0069 no . 14_455
H3 C4 3.5388 no . 14_455
H3 C9 3.5197 no . 16_555
H3 C10 3.3811 no . 8_555
H3 C10 3.5460 no . 14_455
H3 H9A 3.3305 no . 16_555
H3 H9C 3.0284 no . 16_555
H3 H10A 2.9280 no . 8_555
H3 H10A 3.3014 no . 14_455
H3 H10B 3.1881 no . 8_555
H3 H10C 3.4926 no . 8_555
H5 O2 3.5689 no . 5_566
H5 C1 3.4108 no . 2_555
H5 C6 3.4673 no . 2_555
H5 C9 3.4379 no . 3_565
H5 C9 3.5644 no . 4_455
H5 C10 3.0699 no . 5_566
H5 H9A 2.5610 no . 3_565
H5 H9B 3.5103 no . 4_455
H5 H9C 3.5893 no . 3_565
H5 H9C 2.8627 no . 4_455
H5 H10B 2.8822 no . 5_566
H5 H10C 2.5236 no . 5_566
H5 H10C 3.4571 no . 8_555
H6 Pt1 3.1741 no . 2_555
H6 O1 3.4082 no . 2_555
H6 N1 2.7918 no . 2_555
H6 N2 3.5141 no . 2_555
H6 C1 3.2042 no . 2_555
H6 C2 3.4481 no . 2_555
H6 C7 2.9168 no . 2_555
H6 C9 3.2746 no . 2_555
H6 H7 3.4041 no . 2_555
H6 H8C 3.5188 no . 16_555
H6 H9A 2.7275 no . 2_555
H6 H9A 3.5164 no . 3_565
H6 H9B 3.2125 no . 2_555
H6 H10B 3.5945 no . 5_566
H7 Pt1 3.2164 no . 2_555
H7 O1 3.0252 no . 6_455
H7 N1 3.5884 no . 2_555
H7 C2 3.5956 no . 6_455
H7 C9 3.0852 no . 2_555
H7 H6 3.4041 no . 4_454
H7 H9A 2.9222 no . 2_555
H7 H9B 2.4129 no . 2_555
H8A C8 3.2495 no . 11_555
H8A H8A 3.1228 no . 11_555
H8A H8B 2.9238 no . 11_555
H8A H8C 3.1560 no . 11_555
H8A H10B 2.9974 no . 2_554
H8A H10B 3.0936 no . 12_454
H8B C1 3.5103 no . 6_455
H8B C8 2.9374 no . 11_555
H8B H8A 2.9238 no . 11_555
H8B H8B 2.2343 no . 11_555
H8B H8C 3.2654 no . 11_555
H8B H10B 3.5543 no . 2_554
H8C O2 3.0809 no . 2_554
H8C C1 3.1757 no . 6_455
H8C C2 3.3422 no . 6_455
H8C C3 3.3692 no . 6_455
H8C C4 3.3074 no . 6_455
H8C C5 3.1893 no . 6_455
H8C C6 3.0940 no . 6_455
H8C C10 3.0363 no . 2_554
H8C H6 3.5188 no . 6_455
H8C H8A 3.1560 no . 11_555
H8C H8B 3.2654 no . 11_555
H8C H10B 2.2553 no . 2_554
H9A C1 3.5936 no . 4_454
H9A C5 3.1165 no . 3_564
H9A C6 3.2289 no . 4_454
H9A C7 3.3754 no . 4_454
H9A H3 3.3305 no . 6_455
H9A H5 2.5610 no . 3_564
H9A H6 3.5164 no . 3_564
H9A H6 2.7275 no . 4_454
H9A H7 2.9222 no . 4_454
H9A H9B 3.0268 no . 2_555
H9A H10C 3.3734 no . 6_455
H9B N2 3.4667 no . 4_454
H9B C7 3.1480 no . 4_454
H9B H5 3.5103 no . 2_554
H9B H6 3.2125 no . 4_454
H9B H7 2.4129 no . 4_454
H9B H9A 3.0268 no . 4_454
H9C O2 2.8201 no . 2_554
H9C O2 3.5499 no . 6_455
H9C C3 3.0964 no . 6_455
H9C C4 3.2906 no . 6_455
H9C C5 3.5710 no . 2_554
H9C C10 3.4636 no . 6_455
H9C H3 3.0284 no . 6_455
H9C H5 2.8627 no . 2_554
H9C H5 3.5893 no . 3_564
H9C H10B 3.5604 no . 2_554
H9C H10C 2.6358 no . 6_455
H10A O2 2.9415 no . 14_455
H10A C3 2.9902 no . 14_455
H10A C4 2.9686 no . 14_455
H10A C10 3.1998 no . 8_555
H10A C10 3.5631 no . 11_565
H10A C10 2.9995 no . 14_455
H10A H3 3.3014 no . 8_555
H10A H3 2.9280 no . 14_455
H10A H10A 2.2804 no . 8_555
H10A H10A 2.7683 no . 11_565
H10A H10A 2.2804 no . 14_455
H10A H10B 3.5544 no . 8_555
H10A H10B 3.5936 no . 11_565
H10A H10B 3.5654 no . 14_455
H10A H10C 3.4742 no . 8_555
H10B C2 3.3451 no . 14_455
H10B C3 3.0929 no . 14_455
H10B C4 3.5812 no . 5_566
H10B C4 3.4919 no . 14_455
H10B C5 3.0359 no . 5_566
H10B C6 3.4697 no . 5_566
H10B C8 3.0306 no . 4_455
H10B H3 3.1881 no . 14_455
H10B H5 2.8822 no . 5_566
H10B H6 3.5945 no . 5_566
H10B H8A 2.9974 no . 4_455
H10B H8A 3.0936 no . 10_555
H10B H8B 3.5543 no . 4_455
H10B H8C 2.2553 no . 4_455
H10B H9C 3.5604 no . 4_455
H10B H10A 3.5654 no . 8_555
H10B H10A 3.5936 no . 11_565
H10B H10A 3.5544 no . 14_455
H10C O2 3.4507 no . 5_566
H10C O2 3.2201 no . 14_455
H10C C2 3.5457 no . 14_455
H10C C3 3.0968 no . 14_455
H10C C4 2.8274 no . 14_455
H10C C5 3.0953 no . 5_566
H10C C5 3.0933 no . 14_455
H10C C6 3.5568 no . 14_455
H10C C9 3.4278 no . 16_555
H10C H3 3.4926 no . 14_455
H10C H5 2.5236 no . 5_566
H10C H5 3.4571 no . 14_455
H10C H9A 3.3734 no . 16_555
H10C H9C 2.6358 no . 16_555
H10C H10A 3.4742 no . 14_455
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PILATUS229
_database_code_depnum_ccdc_archive 'CCDC 1485970'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H32 N4 O2 Pt'
_chemical_formula_moiety         'C24 H32 N4 O2 Pt'
_chemical_formula_weight         603.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   19.267(3)
_cell_length_b                   8.0479(12)
_cell_length_c                   16.571(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.039(3)
_cell_angle_gamma                90.0000
_cell_volume                     2327.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3816
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192.00
_exptl_absorpt_coefficient_mu    6.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.941

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            11176
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.309
_diffrn_reflns_theta_full        27.460
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2664
_reflns_number_gt                2519
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0494
_refine_ls_number_restraints     47
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2664
_refine_ls_number_parameters     93
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0219P)²+7.7884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.22748(3) 0.2500 0.01126(9) Uani 1 2 d S . .
O12 O 0.06208(18) 0.2318(4) 0.1790(2) 0.0188(7) Uani 1 1 d . . .
N1 N 0.0977(2) 0.2246(5) 0.3645(3) 0.0194(4) Uani 1 1 d U . .
N8 N 0.1047(2) 0.1614(5) 0.4497(2) 0.0163(8) Uani 1 1 d U . .
C1 C 0.1628(3) 0.2764(6) 0.3691(3) 0.0182(5) Uani 1 1 d . . .
H1 H 0.2032 0.2785 0.4256 0.022 Uiso 1 1 calc R . .
C2 C -0.0101(3) -0.2922(6) 0.2900(3) 0.0194(4) Uani 1 1 d U . .
H2A H -0.0410 -0.3893 0.2864 0.023 Uiso 1 1 calc R . .
H2B H -0.0407 -0.1947 0.2867 0.023 Uiso 1 1 calc R . .
C3 C 0.0783(3) 0.2858(6) 0.4957(3) 0.0212(10) Uani 1 1 d . . .
H3A H 0.1136 0.3773 0.5142 0.025 Uiso 1 1 calc R . .
H3B H 0.0756 0.2360 0.5469 0.025 Uiso 1 1 calc R . .
H3C H 0.0284 0.3252 0.4558 0.025 Uiso 1 1 calc R . .
C4 C 0.1574(3) 0.3376(6) 0.1422(3) 0.0194(4) Uani 1 1 d . . .
H4 H 0.1259 0.3183 0.0824 0.023 Uiso 1 1 calc R . .
C5 C 0.2302(3) 0.4013(6) 0.1662(4) 0.0238(11) Uani 1 1 d . . .
H5 H 0.2466 0.4249 0.1221 0.029 Uiso 1 1 calc R . .
C6 C 0.1057(3) -0.1327(6) 0.4063(3) 0.0194(4) Uani 1 1 d U . .
H6A H 0.1559 -0.1547 0.4537 0.023 Uiso 1 1 calc R . .
H6B H 0.1129 -0.0903 0.3555 0.023 Uiso 1 1 calc R . .
C7 C 0.1305(3) 0.3017(6) 0.2068(3) 0.0182(5) Uani 1 1 d . . .
C9 C 0.2794(3) 0.4308(6) 0.2552(3) 0.0182(5) Uani 1 1 d U . .
H9 H 0.3283 0.4734 0.2707 0.022 Uiso 1 1 calc R . .
C10 C 0.2543(3) 0.3955(6) 0.3194(3) 0.0182(5) Uani 1 1 d U . .
H10 H 0.2868 0.4144 0.3789 0.022 Uiso 1 1 calc R . .
C11 C 0.0655(3) -0.0043(6) 0.4367(3) 0.0194(4) Uani 1 1 d DU . .
H11A H 0.0649 -0.0398 0.4924 0.023 Uiso 1 1 calc R . .
H11B H 0.0129 0.0062 0.3928 0.023 Uiso 1 1 calc R . .
C13 C 0.1798(2) 0.3309(6) 0.2972(3) 0.0143(9) Uani 1 1 d . . .
C14 C 0.0604(3) -0.2929(6) 0.3805(3) 0.0194(4) Uani 1 1 d DU . .
H14A H 0.0435 -0.3197 0.4264 0.023 Uiso 1 1 calc R . .
H14B H 0.0945 -0.3810 0.3798 0.023 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O12 2.001(3) . ?
Pt1 O12 2.001(3) 2 ?
Pt1 N1 2.030(4) . ?
Pt1 N1 2.030(4) 2 ?
O12 C7 1.325(6) . ?
N1 C1 1.294(6) . ?
N1 N8 1.452(5) . ?
N8 C3 1.473(6) . ?
N8 C11 1.502(6) . ?
C1 C13 1.432(7) . ?
C1 H1 0.9300 . ?
C2 C2 1.530(9) 2 ?
C2 C14 1.540(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.383(7) . ?
C4 C7 1.403(7) . ?
C4 H4 0.9300 . ?
C5 C9 1.396(7) . ?
C5 H5 0.9300 . ?
C6 C11 1.502(7) . ?
C6 C14 1.513(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C13 1.414(7) . ?
C9 C10 1.371(7) . ?
C9 H9 0.9300 . ?
C10 C13 1.420(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Pt1 O12 178.02(19) . 2 ?
O12 Pt1 N1 90.08(15) . . ?
O12 Pt1 N1 89.94(15) 2 . ?
O12 Pt1 N1 89.94(15) . 2 ?
O12 Pt1 N1 90.08(15) 2 2 ?
N1 Pt1 N1 178.7(2) . 2 ?
C7 O12 Pt1 124.0(3) . . ?
C1 N1 N8 111.5(4) . . ?
C1 N1 Pt1 122.9(3) . . ?
N8 N1 Pt1 125.5(3) . . ?
N1 N8 C3 110.7(4) . . ?
N1 N8 C11 109.7(4) . . ?
C3 N8 C11 114.5(4) . . ?
N1 C1 C13 127.4(5) . . ?
N1 C1 H1 116.3 . . ?
C13 C1 H1 116.3 . . ?
C2 C2 C14 113.7(5) 2 . ?
C2 C2 H2A 108.8 2 . ?
C14 C2 H2A 108.8 . . ?
C2 C2 H2B 108.8 2 . ?
C14 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N8 C3 H3A 109.5 . . ?
N8 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N8 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C7 120.9(5) . . ?
C5 C4 H4 119.6 . . ?
C7 C4 H4 119.6 . . ?
C4 C5 C9 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C9 C5 H5 119.3 . . ?
C11 C6 C14 111.3(4) . . ?
C11 C6 H6A 109.4 . . ?
C14 C6 H6A 109.4 . . ?
C11 C6 H6B 109.4 . . ?
C14 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O12 C7 C4 117.3(4) . . ?
O12 C7 C13 124.2(4) . . ?
C4 C7 C13 118.4(4) . . ?
C10 C9 C5 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C5 C9 H9 120.7 . . ?
C9 C10 C13 121.7(4) . . ?
C9 C10 H10 119.2 . . ?
C13 C10 H10 119.2 . . ?
C6 C11 N8 111.1(4) . . ?
C6 C11 H11A 109.4 . . ?
N8 C11 H11A 109.4 . . ?
C6 C11 H11B 109.4 . . ?
N8 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C7 C13 C10 119.1(4) . . ?
C7 C13 C1 122.9(4) . . ?
C10 C13 C1 117.3(4) . . ?
C6 C14 C2 116.0(4) . . ?
C6 C14 H14A 108.3 . . ?
C2 C14 H14A 108.3 . . ?
C6 C14 H14B 108.3 . . ?
C2 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Pt1 O12 C7 60.0(4) 2 . . . ?
N1 Pt1 O12 C7 -30.7(4) . . . . ?
N1 Pt1 O12 C7 150.6(4) 2 . . . ?
O12 Pt1 N1 C1 22.0(4) . . . . ?
O12 Pt1 N1 C1 -156.0(4) 2 . . . ?
N1 Pt1 N1 C1 113.1(4) 2 . . . ?
O12 Pt1 N1 N8 -156.0(4) . . . . ?
O12 Pt1 N1 N8 26.0(4) 2 . . . ?
N1 Pt1 N1 N8 -65.0(4) 2 . . . ?
C1 N1 N8 C3 100.6(5) . . . . ?
Pt1 N1 N8 C3 -81.2(4) . . . . ?
C1 N1 N8 C11 -132.1(4) . . . . ?
Pt1 N1 N8 C11 46.1(5) . . . . ?
N8 N1 C1 C13 173.1(4) . . . . ?
Pt1 N1 C1 C13 -5.1(7) . . . . ?
C7 C4 C5 C9 0.5(8) . . . . ?
Pt1 O12 C7 C4 -162.2(3) . . . . ?
Pt1 O12 C7 C13 22.6(6) . . . . ?
C5 C4 C7 O12 -176.1(5) . . . . ?
C5 C4 C7 C13 -0.5(7) . . . . ?
C4 C5 C9 C10 -0.1(8) . . . . ?
C5 C9 C10 C13 -0.2(7) . . . . ?
C14 C6 C11 N8 -171.9(4) . . . . ?
N1 N8 C11 C6 66.0(5) . . . . ?
C3 N8 C11 C6 -168.9(4) . . . . ?
O12 C7 C13 C10 175.4(4) . . . . ?
C4 C7 C13 C10 0.2(7) . . . . ?
O12 C7 C13 C1 4.7(7) . . . . ?
C4 C7 C13 C1 -170.5(4) . . . . ?
C9 C10 C13 C7 0.2(7) . . . . ?
C9 C10 C13 C1 171.4(4) . . . . ?
N1 C1 C13 C7 -14.2(8) . . . . ?
N1 C1 C13 C10 174.9(5) . . . . ?
C11 C6 C14 C2 76.1(5) . . . . ?
C2 C2 C14 C6 71.7(4) 2 . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CCD151
_database_code_depnum_ccdc_archive 'CCDC 1485971'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H36 N4 O2 Pt'
_chemical_formula_moiety         'C26 H36 N4 O2 Pt'
_chemical_formula_weight         631.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,-Z
3 -X,-Y,-Z
4 1/2+X,-Y,+Z
5 1/2+X,1/2+Y,1/2+Z
6 -X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,1/2-Z
8 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.991(16)
_cell_length_b                   12.924(10)
_cell_length_c                   22.429(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.575(13)
_cell_angle_gamma                90.0000
_cell_volume                     5007(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8197
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      27.38
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512.00
_exptl_absorpt_coefficient_mu    5.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  0.799

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            18432
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_theta_max         27.344
_diffrn_reflns_theta_min         3.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5518
_reflns_number_gt                3689
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.1106
_refine_ls_wR_factor_ref         0.2335
_refine_ls_wR_factor_gt          0.2027
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5518
_refine_ls_number_parameters     298
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0457P)²+101.3678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.14043(4) 0.09189(5) 0.23509(3) 0.0409(2) Uani 1 8 d . . .
O1 O 0.0747(7) 0.0732(9) 0.2857(6) 0.050(3) Uani 1 8 d . . .
O2 O 0.2115(6) 0.1213(9) 0.1899(6) 0.048(3) Uani 1 8 d . . .
N1 N 0.2039(8) -0.0341(10) 0.2755(7) 0.054(4) Uani 1 8 d . . .
N2 N 0.2558(8) -0.0870(11) 0.2538(7) 0.055(4) Uani 1 8 d . . .
N3 N 0.0694(6) 0.2146(10) 0.1876(6) 0.052(4) Uani 1 8 d . . .
N4 N -0.0051(7) 0.2351(12) 0.1878(7) 0.057(4) Uani 1 8 d . . .
C1 C 0.1559(8) -0.0582(13) 0.3602(8) 0.039(4) Uani 1 8 d . . .
C2 C 0.0929(10) 0.0140(15) 0.3403(11) 0.060(5) Uani 1 8 d . . .
C3 C 0.0510(11) 0.0319(17) 0.3760(10) 0.068(6) Uani 1 8 d . . .
C4 C 0.0679(12) -0.0240(15) 0.4324(9) 0.061(5) Uani 1 8 d . . .
C5 C 0.1259(10) -0.0996(14) 0.4552(8) 0.053(5) Uani 1 8 d . . .
C6 C 0.1697(10) -0.1195(15) 0.4202(9) 0.055(5) Uani 1 8 d . . .
C7 C 0.1979(11) -0.0810(16) 0.3244(9) 0.063(6) Uani 1 8 d . . .
C8 C 0.3302(10) -0.0358(14) 0.2749(9) 0.058(5) Uani 1 8 d . . .
C9 C 0.1477(9) 0.2766(14) 0.1338(8) 0.045(4) Uani 1 8 d . . .
C10 C 0.2087(10) 0.2039(11) 0.1522(8) 0.044(4) Uani 1 8 d . . .
C11 C 0.2690(11) 0.2118(15) 0.1326(9) 0.057(5) Uani 1 8 d . . .
C12 C 0.2691(10) 0.2868(17) 0.0917(10) 0.065(6) Uani 1 8 d . . .
C13 C 0.2121(11) 0.3625(16) 0.0700(9) 0.060(5) Uani 1 8 d . . .
C14 C 0.1522(10) 0.3569(14) 0.0897(9) 0.058(5) Uani 1 8 d . . .
C15 C 0.0829(10) 0.2750(16) 0.1475(8) 0.056(5) Uani 1 8 d . . .
C16 C 0.0061(10) 0.2839(16) 0.2488(8) 0.061(5) Uani 1 8 d . . .
C17 C 0.2224(11) -0.1057(13) 0.1821(9) 0.055(5) Uani 1 8 d . . .
C18 C 0.1441(11) -0.1660(14) 0.1597(9) 0.060(5) Uani 1 8 d . . .
C19 C 0.1123(12) -0.1849(16) 0.0849(10) 0.070(6) Uani 1 8 d . . .
C20 C 0.0344(11) -0.2460(16) 0.0577(9) 0.064(5) Uani 1 8 d . . .
C21 C -0.0348(12) -0.1937(14) 0.0649(9) 0.067(6) Uani 1 8 d . . .
C22 C -0.0638(11) -0.1008(15) 0.0217(9) 0.065(6) Uani 1 8 d . . .
C23 C -0.1368(11) -0.0510(17) 0.0270(9) 0.065(5) Uani 1 8 d . . .
C24 C -0.1219(11) 0.0064(15) 0.0878(11) 0.073(6) Uani 1 8 d . . .
C25 C -0.0707(12) 0.0964(15) 0.1041(9) 0.062(5) Uani 1 8 d . . .
C26 C -0.0579(10) 0.1456(14) 0.1697(9) 0.056(5) Uani 1 8 d . . .
H3 H 0.01075 0.08207 0.36209 0.0819 Uiso 1 8 calc R . .
H4 H 0.03883 -0.01066 0.45723 0.0728 Uiso 1 8 calc R . .
H5 H 0.13504 -0.13677 0.49425 0.0630 Uiso 1 8 calc R . .
H6 H 0.20819 -0.17194 0.4344 0.0655 Uiso 1 8 calc R . .
H7 H 0.22802 -0.14235 0.33801 0.0757 Uiso 1 8 calc R . .
H8A H 0.36326 -0.07452 0.25898 0.0693 Uiso 1 8 calc R . .
H8B H 0.32262 0.03463 0.25715 0.0693 Uiso 1 8 calc R . .
H8C H 0.35488 -0.03289 0.32292 0.0693 Uiso 1 8 calc R . .
H11 H 0.31042 0.16347 0.1485 0.0682 Uiso 1 8 calc R . .
H12 H 0.30936 0.28832 0.07697 0.0785 Uiso 1 8 calc R . .
H13 H 0.21425 0.41686 0.04231 0.0715 Uiso 1 8 calc R . .
H14 H 0.11232 0.4075 0.07399 0.0691 Uiso 1 8 calc R . .
H15 H 0.04374 0.32423 0.12475 0.0672 Uiso 1 8 calc R . .
H16A H -0.0444 0.2981 0.24923 0.0730 Uiso 1 8 calc R . .
H16B H 0.03593 0.23791 0.28533 0.0730 Uiso 1 8 calc R . .
H16C H 0.03429 0.34908 0.25336 0.0730 Uiso 1 8 calc R . .
H17A H 0.25934 -0.14629 0.17085 0.0658 Uiso 1 8 calc R . .
H17B H 0.21341 -0.03876 0.1587 0.0658 Uiso 1 8 calc R . .
H18A H 0.15256 -0.23291 0.18315 0.0724 Uiso 1 8 calc R . .
H18B H 0.10644 -0.12519 0.16996 0.0724 Uiso 1 8 calc R . .
H19A H 0.15109 -0.22414 0.07525 0.0840 Uiso 1 8 calc R . .
H19B H 0.10428 -0.11745 0.06213 0.0840 Uiso 1 8 calc R . .
H20A H 0.01944 -0.25957 0.01054 0.0772 Uiso 1 8 calc R . .
H20B H 0.04354 -0.31385 0.08013 0.0772 Uiso 1 8 calc R . .
H21A H -0.07747 -0.2444 0.05394 0.0806 Uiso 1 8 calc R . .
H21B H -0.01886 -0.17251 0.11116 0.0806 Uiso 1 8 calc R . .
H22A H -0.07759 -0.12125 -0.02438 0.0775 Uiso 1 8 calc R . .
H22B H -0.02199 -0.04861 0.03404 0.0775 Uiso 1 8 calc R . .
H23A H -0.16174 -0.00343 -0.01052 0.0782 Uiso 1 8 calc R . .
H23B H -0.17432 -0.10692 0.02262 0.0782 Uiso 1 8 calc R . .
H24A H -0.17246 0.02968 0.08583 0.0878 Uiso 1 8 calc R . .
H24B H -0.10012 -0.043 0.12474 0.0878 Uiso 1 8 calc R . .
H25A H -0.09315 0.14874 0.069 0.0743 Uiso 1 8 calc R . .
H25B H -0.02003 0.0751 0.10537 0.0743 Uiso 1 8 calc R . .
H26A H -0.10857 0.16808 0.16798 0.0669 Uiso 1 8 calc R . .
H26B H -0.03678 0.09257 0.20454 0.0669 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 O1 2.021(16) yes . .
Pt1 O2 2.032(15) yes . .
Pt1 N1 2.005(12) yes . .
Pt1 N3 2.067(11) yes . .
O1 C2 1.36(3) yes . .
O2 C10 1.35(2) yes . .
N1 N2 1.44(2) yes . .
N1 C7 1.30(3) yes . .
N2 C8 1.45(2) yes . .
N2 C17 1.48(2) yes . .
N3 N4 1.44(2) yes . .
N3 C15 1.29(3) yes . .
N4 C16 1.44(2) yes . .
N4 C26 1.47(2) yes . .
C1 C2 1.44(2) yes . .
C1 C6 1.49(3) yes . .
C1 C7 1.38(3) yes . .
C2 C3 1.36(4) yes . .
C3 C4 1.37(3) yes . .
C4 C5 1.40(3) yes . .
C5 C6 1.38(3) yes . .
C9 C10 1.41(2) yes . .
C9 C14 1.46(3) yes . .
C9 C15 1.39(3) yes . .
C10 C11 1.39(3) yes . .
C11 C12 1.34(3) yes . .
C12 C13 1.39(3) yes . .
C13 C14 1.38(3) yes . .
C17 C18 1.56(3) yes . .
C18 C19 1.55(3) yes . .
C19 C20 1.56(3) yes . .
C20 C21 1.55(3) yes . .
C21 C22 1.50(3) yes . .
C22 C23 1.58(3) yes . .
C23 C24 1.47(3) yes . .
C24 C25 1.46(3) yes . .
C25 C26 1.53(3) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Pt1 O2 174.8(4) yes . . .
O1 Pt1 N1 92.5(6) yes . . .
O1 Pt1 N3 87.6(5) yes . . .
O2 Pt1 N1 88.7(6) yes . . .
O2 Pt1 N3 91.5(5) yes . . .
N1 Pt1 N3 175.6(5) yes . . .
Pt1 O1 C2 126.0(12) yes . . .
Pt1 O2 C10 126.8(11) yes . . .
Pt1 N1 N2 126.8(12) yes . . .
Pt1 N1 C7 120.9(15) yes . . .
N2 N1 C7 112.1(14) yes . . .
N1 N2 C8 112.6(13) yes . . .
N1 N2 C17 113.6(13) yes . . .
C8 N2 C17 110.5(17) yes . . .
Pt1 N3 N4 124.8(11) yes . . .
Pt1 N3 C15 123.1(13) yes . . .
N4 N3 C15 111.7(13) yes . . .
N3 N4 C16 109.1(11) yes . . .
N3 N4 C26 114.4(14) yes . . .
C16 N4 C26 114.8(16) yes . . .
C2 C1 C6 115.9(18) yes . . .
C2 C1 C7 124.6(17) yes . . .
C6 C1 C7 119.1(15) yes . . .
O1 C2 C1 121(2) yes . . .
O1 C2 C3 116.2(17) yes . . .
C1 C2 C3 122.9(19) yes . . .
C2 C3 C4 119(2) yes . . .
C3 C4 C5 123(2) yes . . .
C4 C5 C6 119.3(18) yes . . .
C1 C6 C5 119.5(16) yes . . .
N1 C7 C1 131.8(18) yes . . .
C10 C9 C14 113.5(18) yes . . .
C10 C9 C15 128.3(18) yes . . .
C14 C9 C15 117.9(16) yes . . .
O2 C10 C9 121.5(18) yes . . .
O2 C10 C11 115.7(15) yes . . .
C9 C10 C11 122.8(16) yes . . .
C10 C11 C12 120.5(17) yes . . .
C11 C12 C13 122(2) yes . . .
C12 C13 C14 118.5(19) yes . . .
C9 C14 C13 122.7(16) yes . . .
N3 C15 C9 127.8(16) yes . . .
N2 C17 C18 110.6(18) yes . . .
C17 C18 C19 108.6(18) yes . . .
C18 C19 C20 113(2) yes . . .
C19 C20 C21 116.6(17) yes . . .
C20 C21 C22 112(2) yes . . .
C21 C22 C23 112.1(19) yes . . .
C22 C23 C24 116.0(14) yes . . .
C23 C24 C25 119(2) yes . . .
C24 C25 C26 113(2) yes . . .
N4 C26 C25 114.1(18) yes . . .
C2 C3 H3 120.630 no . . .
C4 C3 H3 120.632 no . . .
C3 C4 H4 118.261 no . . .
C5 C4 H4 118.268 no . . .
C4 C5 H5 120.346 no . . .
C6 C5 H5 120.362 no . . .
C1 C6 H6 120.237 no . . .
C5 C6 H6 120.235 no . . .
N1 C7 H7 114.097 no . . .
C1 C7 H7 114.085 no . . .
N2 C8 H8A 109.474 no . . .
N2 C8 H8B 109.462 no . . .
N2 C8 H8C 109.469 no . . .
H8A C8 H8B 109.471 no . . .
H8A C8 H8C 109.480 no . . .
H8B C8 H8C 109.471 no . . .
C10 C11 H11 119.743 no . . .
C12 C11 H11 119.757 no . . .
C11 C12 H12 119.068 no . . .
C13 C12 H12 119.074 no . . .
C12 C13 H13 120.765 no . . .
C14 C13 H13 120.769 no . . .
C9 C14 H14 118.627 no . . .
C13 C14 H14 118.640 no . . .
N3 C15 H15 116.078 no . . .
C9 C15 H15 116.086 no . . .
N4 C16 H16A 109.467 no . . .
N4 C16 H16B 109.472 no . . .
N4 C16 H16C 109.462 no . . .
H16A C16 H16B 109.482 no . . .
H16A C16 H16C 109.472 no . . .
H16B C16 H16C 109.473 no . . .
N2 C17 H17A 109.532 no . . .
N2 C17 H17B 109.529 no . . .
C18 C17 H17A 109.519 no . . .
C18 C17 H17B 109.525 no . . .
H17A C17 H17B 108.089 no . . .
C17 C18 H18A 109.980 no . . .
C17 C18 H18B 109.976 no . . .
C19 C18 H18A 109.980 no . . .
C19 C18 H18B 109.983 no . . .
H18A C18 H18B 108.365 no . . .
C18 C19 H19A 109.086 no . . .
C18 C19 H19B 109.078 no . . .
C20 C19 H19A 109.081 no . . .
C20 C19 H19B 109.093 no . . .
H19A C19 H19B 107.835 no . . .
C19 C20 H20A 108.142 no . . .
C19 C20 H20B 108.159 no . . .
C21 C20 H20A 108.150 no . . .
C21 C20 H20B 108.157 no . . .
H20A C20 H20B 107.320 no . . .
C20 C21 H21A 109.109 no . . .
C20 C21 H21B 109.102 no . . .
C22 C21 H21A 109.110 no . . .
C22 C21 H21B 109.099 no . . .
H21A C21 H21B 107.848 no . . .
C21 C22 H22A 109.196 no . . .
C21 C22 H22B 109.206 no . . .
C23 C22 H22A 109.196 no . . .
C23 C22 H22B 109.201 no . . .
H22A C22 H22B 107.889 no . . .
C22 C23 H23A 108.277 no . . .
C22 C23 H23B 108.284 no . . .
C24 C23 H23A 108.271 no . . .
C24 C23 H23B 108.274 no . . .
H23A C23 H23B 107.396 no . . .
C23 C24 H24A 107.562 no . . .
C23 C24 H24B 107.568 no . . .
C25 C24 H24A 107.567 no . . .
C25 C24 H24B 107.572 no . . .
H24A C24 H24B 107.016 no . . .
C24 C25 H25A 108.919 no . . .
C24 C25 H25B 108.911 no . . .
C26 C25 H25A 108.922 no . . .
C26 C25 H25B 108.912 no . . .
H25A C25 H25B 107.730 no . . .
N4 C26 H26A 108.727 no . . .
N4 C26 H26B 108.723 no . . .
C25 C26 H26A 108.718 no . . .
C25 C26 H26B 108.718 no . . .
H26A C26 H26B 107.624 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Pt1 N1 N2 166.0(9) no . . . .
O1 Pt1 N1 C7 -9.8(9) no . . . .
N1 Pt1 O1 C2 17.8(9) no . . . .
O1 Pt1 N3 N4 -15.1(9) no . . . .
O1 Pt1 N3 C15 173.6(9) no . . . .
N3 Pt1 O1 C2 -166.6(9) no . . . .
O2 Pt1 N1 N2 -19.0(9) no . . . .
O2 Pt1 N1 C7 165.1(9) no . . . .
N1 Pt1 O2 C10 -176.6(9) no . . . .
O2 Pt1 N3 N4 170.1(9) no . . . .
O2 Pt1 N3 C15 -1.3(9) no . . . .
N3 Pt1 O2 C10 7.8(8) no . . . .
Pt1 O1 C2 C1 -12(2) no . . . .
Pt1 O1 C2 C3 164.1(9) no . . . .
Pt1 O2 C10 C9 -7.0(18) no . . . .
Pt1 O2 C10 C11 173.3(7) no . . . .
Pt1 N1 N2 C8 79.7(12) no . . . .
Pt1 N1 N2 C17 -46.7(15) no . . . .
Pt1 N1 C7 C1 -4(2) no . . . .
N2 N1 C7 C1 179.7(15) no . . . .
C7 N1 N2 C8 -104.1(14) no . . . .
C7 N1 N2 C17 129.5(13) no . . . .
N1 N2 C17 C18 -55.4(16) no . . . .
C8 N2 C17 C18 177.1(12) no . . . .
Pt1 N3 N4 C16 79.1(13) no . . . .
Pt1 N3 N4 C26 -50.9(15) no . . . .
Pt1 N3 C15 C9 -7(2) no . . . .
N4 N3 C15 C9 -178.9(14) no . . . .
C15 N3 N4 C16 -108.7(14) no . . . .
C15 N3 N4 C26 121.3(14) no . . . .
N3 N4 C26 C25 -54.3(16) no . . . .
C16 N4 C26 C25 178.5(12) no . . . .
C2 C1 C6 C5 -4(2) no . . . .
C6 C1 C2 O1 -179.3(13) no . . . .
C6 C1 C2 C3 5(2) no . . . .
C2 C1 C7 N1 16(3) no . . . .
C7 C1 C2 O1 -6(3) no . . . .
C7 C1 C2 C3 177.7(15) no . . . .
C6 C1 C7 N1 -171.3(16) no . . . .
C7 C1 C6 C5 -177.8(14) no . . . .
O1 C2 C3 C4 -178.6(14) no . . . .
C1 C2 C3 C4 -2(3) no . . . .
C2 C3 C4 C5 -1(3) no . . . .
C3 C4 C5 C6 1(3) no . . . .
C4 C5 C6 C1 2(2) no . . . .
C10 C9 C14 C13 -2(2) no . . . .
C14 C9 C10 O2 -176.6(12) no . . . .
C14 C9 C10 C11 3(2) no . . . .
C10 C9 C15 N3 10(3) no . . . .
C15 C9 C10 O2 -3(2) no . . . .
C15 C9 C10 C11 176.9(14) no . . . .
C14 C9 C15 N3 -176.0(15) no . . . .
C15 C9 C14 C13 -176.6(14) no . . . .
O2 C10 C11 C12 175.6(13) no . . . .
C9 C10 C11 C12 -4(2) no . . . .
C10 C11 C12 C13 4(3) no . . . .
C11 C12 C13 C14 -3(3) no . . . .
C12 C13 C14 C9 2(2) no . . . .
N2 C17 C18 C19 -179.2(12) no . . . .
C17 C18 C19 C20 179.3(13) no . . . .
C18 C19 C20 C21 62(2) no . . . .
C19 C20 C21 C22 69.5(19) no . . . .
C20 C21 C22 C23 177.4(12) no . . . .
C21 C22 C23 C24 73(2) no . . . .
C22 C23 C24 C25 61(2) no . . . .
C23 C24 C25 C26 -177.7(14) no . . . .
C24 C25 C26 N4 178.7(13) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 C1 3.322(17) no . .
Pt1 C9 3.338(19) no . .
Pt1 C17 3.45(2) no . .
Pt1 C26 3.497(18) no . .
O1 N4 2.955(18) no . .
O1 C4 3.57(3) no . .
O1 C7 2.92(2) no . .
O1 C16 2.98(2) no . .
O1 C26 2.921(19) no . .
O2 N2 3.000(18) no . .
O2 C8 3.04(2) no . .
O2 C12 3.55(3) no . .
O2 C15 2.98(2) no . .
O2 C17 2.95(2) no . .
N1 C2 3.08(3) no . .
N1 C18 2.91(2) no . .
N3 C10 3.07(3) no . .
N3 C25 2.96(2) no . .
C1 C4 2.80(3) no . .
C2 C5 2.80(3) no . .
C3 C6 2.83(3) no . .
C7 C8 3.19(3) no . .
C7 C17 3.43(3) no . .
C7 C18 3.57(3) no . .
C9 C12 2.84(3) no . .
C10 C13 2.78(3) no . .
C11 C14 2.76(3) no . .
C15 C16 3.17(3) no . .
C15 C25 3.53(3) no . .
C15 C26 3.36(3) no . .
C18 C21 3.19(3) no . .
C19 C22 3.23(3) no . .
C21 C24 3.22(3) no . .
C22 C25 3.18(3) no . .
O1 C12 3.59(2) no . 7_555
N4 C6 3.59(2) no . 6_555
C1 C13 3.45(2) no . 7_555
C2 C12 3.54(3) no . 7_555
C6 N4 3.59(2) no . 6_545
C12 O1 3.59(2) no . 7_555
C12 C2 3.54(3) no . 7_555
C13 C1 3.45(2) no . 7_555
Pt1 H8B 3.3675 no . .
Pt1 H16B 3.2604 no . .
Pt1 H17B 3.1117 no . .
Pt1 H18B 3.1045 no . .
Pt1 H25B 3.2286 no . .
Pt1 H26B 3.1429 no . .
O1 H3 2.4807 no . .
O1 H16A 3.5630 no . .
O1 H16B 2.2517 no . .
O1 H26A 3.5975 no . .
O1 H26B 2.1565 no . .
O2 H8B 2.3089 no . .
O2 H11 2.4778 no . .
O2 H17B 2.1885 no . .
N1 H8A 3.2408 no . .
N1 H8B 2.6104 no . .
N1 H8C 2.6105 no . .
N1 H17A 3.2831 no . .
N1 H17B 2.7012 no . .
N1 H18A 3.1884 no . .
N1 H18B 2.6027 no . .
N2 H7 2.2778 no . .
N2 H18A 2.7073 no . .
N2 H18B 2.7184 no . .
N3 H16A 3.1995 no . .
N3 H16B 2.5424 no . .
N3 H16C 2.5423 no . .
N3 H25A 3.2400 no . .
N3 H25B 2.6322 no . .
N3 H26A 3.2778 no . .
N3 H26B 2.7088 no . .
N4 H15 2.2963 no . .
N4 H25A 2.7263 no . .
N4 H25B 2.7081 no . .
C1 H3 3.3148 no . .
C1 H5 3.3498 no . .
C2 H4 3.2060 no . .
C2 H6 3.3442 no . .
C2 H7 3.2834 no . .
C2 H16B 3.1549 no . .
C2 H26B 3.1822 no . .
C3 H5 3.2890 no . .
C3 H16B 3.2894 no . .
C3 H26B 3.5840 no . .
C4 H6 3.2635 no . .
C5 H3 3.2943 no . .
C6 H4 3.2492 no . .
C6 H7 2.5326 no . .
C7 H6 2.6653 no . .
C7 H8C 3.0589 no . .
C7 H18A 3.5161 no . .
C7 H18B 3.2154 no . .
C8 H7 3.1535 no . .
C8 H17A 2.5856 no . .
C8 H17B 2.6278 no . .
C9 H11 3.3094 no . .
C9 H13 3.3541 no . .
C10 H8B 3.2821 no . .
C10 H12 3.2204 no . .
C10 H14 3.2684 no . .
C10 H15 3.3183 no . .
C10 H17B 3.1385 no . .
C11 H8B 3.4225 no . .
C11 H13 3.2340 no . .
C11 H17B 3.5289 no . .
C12 H14 3.2370 no . .
C13 H11 3.2350 no . .
C14 H12 3.2389 no . .
C14 H15 2.5260 no . .
C15 H14 2.5936 no . .
C15 H16B 3.5888 no . .
C15 H16C 3.0384 no . .
C15 H25A 3.4709 no . .
C15 H25B 3.1393 no . .
C16 H15 3.1907 no . .
C16 H26A 2.6433 no . .
C16 H26B 2.6635 no . .
C17 H7 3.4850 no . .
C17 H8A 2.5411 no . .
C17 H8B 2.6612 no . .
C17 H8C 3.2528 no . .
C17 H19A 2.6875 no . .
C17 H19B 2.6975 no . .
C18 H20A 3.4165 no . .
C18 H20B 2.7657 no . .
C18 H21B 2.8229 no . .
C18 H22B 3.5779 no . .
C19 H17A 2.6998 no . .
C19 H17B 2.7118 no . .
C19 H21A 3.4605 no . .
C19 H21B 2.7916 no . .
C19 H22A 3.5120 no . .
C19 H22B 2.9132 no . .
C20 H18A 2.7806 no . .
C20 H18B 2.7902 no . .
C20 H22A 2.6931 no . .
C20 H22B 2.7317 no . .
C21 H18A 3.4792 no . .
C21 H18B 2.8766 no . .
C21 H19A 3.4636 no . .
C21 H19B 2.8448 no . .
C21 H23A 3.3653 no . .
C21 H23B 2.6615 no . .
C21 H24B 2.9176 no . .
C21 H25B 3.5717 no . .
C22 H18B 3.5597 no . .
C22 H19B 2.9413 no . .
C22 H20A 2.6647 no . .
C22 H20B 3.3516 no . .
C22 H24A 3.4120 no . .
C22 H24B 2.7755 no . .
C22 H25A 3.5117 no . .
C22 H25B 2.8437 no . .
C23 H21A 2.7043 no . .
C23 H21B 2.7437 no . .
C23 H25A 2.7554 no . .
C23 H25B 2.7246 no . .
C24 H21A 3.5114 no . .
C24 H21B 2.9320 no . .
C24 H22A 3.3943 no . .
C24 H22B 2.7314 no . .
C24 H26A 2.6990 no . .
C24 H26B 2.6807 no . .
C25 H15 3.5744 no . .
C25 H21B 3.5972 no . .
C25 H22B 2.8362 no . .
C25 H23A 2.7499 no . .
C25 H23B 3.3347 no . .
C26 H15 3.4193 no . .
C26 H16A 2.5975 no . .
C26 H16B 2.7343 no . .
C26 H16C 3.2810 no . .
C26 H24A 2.6675 no . .
C26 H24B 2.6330 no . .
H3 H4 2.3082 no . .
H3 H16B 2.8168 no . .
H3 H26B 3.2661 no . .
H4 H5 2.3286 no . .
H5 H6 2.3430 no . .
H6 H7 2.3747 no . .
H7 H8C 2.9323 no . .
H7 H18A 3.3687 no . .
H7 H18B 3.5141 no . .
H8A H17A 2.3276 no . .
H8A H17B 2.8368 no . .
H8B H11 2.8802 no . .
H8B H17A 2.9536 no . .
H8B H17B 2.5036 no . .
H8C H17A 3.4534 no . .
H8C H17B 3.5440 no . .
H11 H12 2.2696 no . .
H11 H17B 3.2601 no . .
H12 H13 2.3364 no . .
H13 H14 2.3261 no . .
H14 H15 2.3203 no . .
H15 H16C 2.9811 no . .
H15 H25A 3.2806 no . .
H15 H25B 3.4037 no . .
H16A H26A 2.4047 no . .
H16A H26B 2.8640 no . .
H16B H26A 3.0439 no . .
H16B H26B 2.5763 no . .
H16C H26A 3.4898 no . .
H16C H26B 3.5752 no . .
H17A H18A 2.4304 no . .
H17A H18B 2.9083 no . .
H17A H19A 2.4839 no . .
H17A H19B 2.9638 no . .
H17B H18A 2.9085 no . .
H17B H18B 2.4218 no . .
H17B H19A 2.9668 no . .
H17B H19B 2.5074 no . .
H18A H19A 2.4113 no . .
H18A H19B 2.8923 no . .
H18A H20B 2.5963 no . .
H18A H21B 3.0728 no . .
H18B H19A 2.8923 no . .
H18B H19B 2.4039 no . .
H18B H20B 3.0708 no . .
H18B H21B 2.2728 no . .
H18B H22B 3.1682 no . .
H18B H25B 3.4168 no . .
H19A H20A 2.3556 no . .
H19A H20B 2.3904 no . .
H19B H20A 2.3996 no . .
H19B H20B 2.8851 no . .
H19B H21B 3.0535 no . .
H19B H22A 3.1816 no . .
H19B H22B 2.3838 no . .
H20A H21A 2.4214 no . .
H20A H21B 2.8729 no . .
H20A H22A 2.4504 no . .
H20A H22B 2.9455 no . .
H20B H21A 2.3042 no . .
H20B H21B 2.4314 no . .
H20B H22A 3.5352 no . .
H21A H22A 2.3698 no . .
H21A H22B 2.8467 no . .
H21A H23A 3.5251 no . .
H21A H23B 2.4411 no . .
H21A H24B 3.1702 no . .
H21B H22A 2.8469 no . .
H21B H22B 2.3397 no . .
H21B H23B 2.9158 no . .
H21B H24B 2.3805 no . .
H21B H25B 3.2025 no . .
H22A H23A 2.3200 no . .
H22A H23B 2.4761 no . .
H22B H23A 2.4854 no . .
H22B H23B 2.8959 no . .
H22B H24B 2.9759 no . .
H22B H25A 3.1350 no . .
H22B H25B 2.2512 no . .
H23A H24A 2.2936 no . .
H23A H24B 2.8075 no . .
H23A H25A 2.6102 no . .
H23A H25B 3.0349 no . .
H23B H24A 2.2553 no . .
H23B H24B 2.2869 no . .
H24A H25A 2.2917 no . .
H24A H25B 2.8038 no . .
H24A H26A 2.4914 no . .
H24A H26B 2.9467 no . .
H24B H25A 2.8034 no . .
H24B H25B 2.3198 no . .
H24B H26A 2.9220 no . .
H24B H26B 2.4351 no . .
H25A H26A 2.3701 no . .
H25A H26B 2.8650 no . .
H25B H26A 2.8649 no . .
H25B H26B 2.3850 no . .
O1 H12 3.4501 no . 7_555
O1 H16C 3.4537 no . 6_545
O2 H22A 3.5218 no . 3_555
N1 H16A 3.5762 no . 6_545
N2 H18A 2.8985 no . 7_545
C1 H13 3.1172 no . 7_555
C1 H16A 3.1035 no . 6_545
C2 H12 3.2486 no . 7_555
C2 H16A 3.3356 no . 6_545
C2 H16C 3.2508 no . 6_545
C3 H8A 3.4805 no . 4_455
C3 H8C 3.4053 no . 4_455
C3 H12 3.3499 no . 7_555
C3 H15 3.2271 no . 6_545
C3 H16C 3.5653 no . 6_545
C3 H20B 3.1039 no . 6_555
C3 H21A 3.2289 no . 6_555
C4 H13 3.1652 no . 8_555
C4 H14 3.4809 no . 6_545
C4 H14 3.2922 no . 8_555
C4 H15 2.7798 no . 6_545
C4 H20B 3.3831 no . 6_555
C5 H6 3.2325 no . 2_556
C5 H13 3.0796 no . 8_555
C5 H15 3.1234 no . 6_545
C5 H19A 3.4060 no . 8_545
C5 H20A 3.3209 no . 8_545
C5 H25A 3.3139 no . 6_545
C6 H5 3.4014 no . 2_556
C6 H6 3.1912 no . 2_556
C6 H13 3.2994 no . 7_555
C6 H25A 3.3813 no . 6_545
C6 H26A 3.2993 no . 6_545
C7 H13 3.4747 no . 7_555
C7 H16A 3.1085 no . 6_545
C8 H3 3.2195 no . 4_555
C8 H14 3.5140 no . 7_555
C8 H18A 3.1098 no . 7_545
C8 H26A 3.5144 no . 4_555
C8 H26B 3.5684 no . 4_555
C9 H8B 3.3331 no . 7_555
C9 H8C 3.4580 no . 7_555
C9 H20A 3.4713 no . 3_555
C9 H22A 3.0173 no . 3_555
C10 H22A 3.1011 no . 3_555
C11 H16B 3.4445 no . 7_555
C11 H23B 3.4620 no . 3_555
C11 H23B 3.3603 no . 4_555
C11 H24B 3.3664 no . 4_555
C12 H12 3.4411 no . 2_555
C12 H13 3.5704 no . 2_555
C12 H16B 3.5948 no . 7_555
C12 H21A 3.3992 no . 4_555
C12 H23B 3.3730 no . 3_555
C12 H23B 3.2154 no . 4_555
C13 H12 3.2917 no . 2_555
C13 H13 3.4242 no . 2_555
C13 H21A 3.2689 no . 3_555
C14 H4 3.4777 no . 8_554
C14 H8B 3.5522 no . 7_555
C14 H8C 3.0406 no . 7_555
C14 H20A 3.3418 no . 3_555
C14 H21A 3.2728 no . 3_555
C14 H22A 3.4214 no . 3_555
C15 H8B 3.2640 no . 7_555
C15 H8C 3.5059 no . 7_555
C15 H20A 3.2636 no . 3_555
C15 H22A 3.3693 no . 3_555
C16 H11 3.3519 no . 7_555
C16 H18B 3.5359 no . 6_555
C16 H21B 3.0993 no . 6_555
C16 H24B 3.4674 no . 6_555
C17 H7 3.4709 no . 7_545
C17 H26A 3.4508 no . 4_555
C18 H7 3.4542 no . 7_545
C18 H16A 3.3452 no . 6_545
C19 H5 3.2192 no . 8_544
C19 H7 3.5793 no . 7_545
C19 H23A 3.3010 no . 3_555
C19 H25A 3.3502 no . 3_555
C20 H3 3.1925 no . 6_545
C20 H5 3.1998 no . 8_544
C21 H3 3.2659 no . 6_545
C21 H12 3.3148 no . 4_455
C21 H16B 3.4814 no . 6_545
C22 H19B 3.2985 no . 3_555
C22 H22B 3.1049 no . 3_555
C23 H11 3.5794 no . 4_455
C23 H12 3.5577 no . 4_455
C23 H19B 3.1857 no . 3_555
C23 H23B 3.3623 no . 2_455
C24 H11 3.1281 no . 4_455
C25 H19B 3.5217 no . 3_555
C26 H8A 3.0961 no . 4_455
C26 H17A 3.4813 no . 4_455
H3 C8 3.2195 no . 4_455
H3 C20 3.1925 no . 6_555
H3 C21 3.2659 no . 6_555
H3 H8A 2.7956 no . 4_455
H3 H8C 2.7884 no . 4_455
H3 H12 3.5301 no . 7_555
H3 H15 3.5379 no . 6_545
H3 H20B 2.3798 no . 6_555
H3 H21A 2.8632 no . 6_555
H3 H21B 3.2199 no . 6_555
H4 C14 3.4777 no . 8_555
H4 H4 2.8785 no . 3_556
H4 H8C 3.5836 no . 4_455
H4 H13 3.3048 no . 8_555
H4 H14 2.8596 no . 6_545
H4 H14 2.7466 no . 8_555
H4 H15 2.8276 no . 6_545
H4 H20A 3.5977 no . 6_555
H4 H20A 3.2787 no . 8_545
H4 H20B 2.9204 no . 6_555
H4 H20B 3.5420 no . 8_545
H4 H21A 3.5491 no . 6_555
H5 C6 3.4014 no . 2_556
H5 C19 3.2192 no . 8_545
H5 C20 3.1998 no . 8_545
H5 H6 2.7692 no . 2_556
H5 H7 3.5756 no . 2_556
H5 H13 3.1866 no . 8_555
H5 H14 3.5787 no . 8_555
H5 H15 3.3717 no . 6_545
H5 H19A 2.4828 no . 8_545
H5 H20A 2.7231 no . 8_545
H5 H20B 3.1498 no . 8_545
H5 H25A 3.0645 no . 6_545
H6 C5 3.2325 no . 2_556
H6 C6 3.1912 no . 2_556
H6 H5 2.7692 no . 2_556
H6 H6 2.7008 no . 2_556
H6 H13 3.5596 no . 7_555
H6 H17A 3.5613 no . 7_545
H6 H19A 3.0779 no . 7_545
H6 H25A 3.1641 no . 6_545
H6 H26A 3.0845 no . 6_545
H7 C17 3.4709 no . 7_545
H7 C18 3.4542 no . 7_545
H7 C19 3.5793 no . 7_545
H7 H5 3.5756 no . 2_556
H7 H16A 3.3024 no . 6_545
H7 H17A 2.7566 no . 7_545
H7 H18A 2.9771 no . 7_545
H7 H19A 2.8841 no . 7_545
H7 H26A 3.3035 no . 6_545
H8A C3 3.4805 no . 4_555
H8A C26 3.0961 no . 4_555
H8A H3 2.7956 no . 4_555
H8A H16A 3.4339 no . 4_555
H8A H16C 3.5776 no . 7_555
H8A H18A 2.8799 no . 7_545
H8A H20B 3.5950 no . 7_545
H8A H26A 2.6120 no . 4_555
H8A H26B 2.6603 no . 4_555
H8B C9 3.3331 no . 7_555
H8B C14 3.5522 no . 7_555
H8B C15 3.2640 no . 7_555
H8B H14 3.5409 no . 7_555
H8B H15 3.3457 no . 7_555
H8B H16C 3.1987 no . 7_555
H8C C3 3.4053 no . 4_555
H8C C9 3.4580 no . 7_555
H8C C14 3.0406 no . 7_555
H8C C15 3.5059 no . 7_555
H8C H3 2.7884 no . 4_555
H8C H4 3.5836 no . 4_555
H8C H14 2.6763 no . 7_555
H8C H15 3.2369 no . 7_555
H8C H18A 3.0306 no . 7_545
H8C H20B 2.9807 no . 7_545
H11 C16 3.3519 no . 7_555
H11 C23 3.5794 no . 4_555
H11 C24 3.1281 no . 4_555
H11 H16B 2.9563 no . 7_555
H11 H16C 2.8582 no . 7_555
H11 H23B 3.0447 no . 4_555
H11 H24A 2.9484 no . 4_555
H11 H24B 2.5195 no . 4_555
H12 O1 3.4501 no . 7_555
H12 C2 3.2486 no . 7_555
H12 C3 3.3499 no . 7_555
H12 C12 3.4411 no . 2_555
H12 C13 3.2917 no . 2_555
H12 C21 3.3148 no . 4_555
H12 C23 3.5577 no . 4_555
H12 H3 3.5301 no . 7_555
H12 H12 3.2450 no . 2_555
H12 H13 3.0200 no . 2_555
H12 H16B 3.2770 no . 7_555
H12 H21A 2.4762 no . 4_555
H12 H21B 3.3749 no . 4_555
H12 H23B 3.5069 no . 3_555
H12 H23B 2.7190 no . 4_555
H12 H24B 3.5530 no . 4_555
H13 C1 3.1172 no . 7_555
H13 C4 3.1652 no . 8_554
H13 C5 3.0796 no . 8_554
H13 C6 3.2994 no . 7_555
H13 C7 3.4747 no . 7_555
H13 C12 3.5704 no . 2_555
H13 C13 3.4242 no . 2_555
H13 H4 3.3048 no . 8_554
H13 H5 3.1866 no . 8_554
H13 H6 3.5596 no . 7_555
H13 H12 3.0200 no . 2_555
H13 H13 2.7549 no . 2_555
H13 H21A 3.4223 no . 3_555
H14 C4 3.4809 no . 6_555
H14 C4 3.2922 no . 8_554
H14 C8 3.5140 no . 7_555
H14 H4 2.8596 no . 6_555
H14 H4 2.7466 no . 8_554
H14 H5 3.5787 no . 8_554
H14 H8B 3.5409 no . 7_555
H14 H8C 2.6763 no . 7_555
H14 H20A 3.0928 no . 3_555
H14 H21A 3.3964 no . 3_555
H15 C3 3.2271 no . 6_555
H15 C4 2.7798 no . 6_555
H15 C5 3.1234 no . 6_555
H15 H3 3.5379 no . 6_555
H15 H4 2.8276 no . 6_555
H15 H5 3.3717 no . 6_555
H15 H8B 3.3457 no . 7_555
H15 H8C 3.2369 no . 7_555
H15 H20A 2.8840 no . 3_555
H16A N1 3.5762 no . 6_555
H16A C1 3.1035 no . 6_555
H16A C2 3.3356 no . 6_555
H16A C7 3.1085 no . 6_555
H16A C18 3.3452 no . 6_555
H16A H7 3.3024 no . 6_555
H16A H8A 3.4339 no . 4_455
H16A H18A 3.0449 no . 6_555
H16A H18B 2.7263 no . 6_555
H16A H21B 2.8747 no . 6_555
H16B C11 3.4445 no . 7_555
H16B C12 3.5948 no . 7_555
H16B C21 3.4814 no . 6_555
H16B H11 2.9563 no . 7_555
H16B H12 3.2770 no . 7_555
H16B H21A 3.3624 no . 6_555
H16B H21B 2.7316 no . 6_555
H16B H24B 3.3952 no . 6_555
H16C O1 3.4537 no . 6_555
H16C C2 3.2508 no . 6_555
H16C C3 3.5653 no . 6_555
H16C H8A 3.5776 no . 7_555
H16C H8B 3.1987 no . 7_555
H16C H11 2.8582 no . 7_555
H16C H21B 3.1840 no . 6_555
H16C H24B 2.8532 no . 6_555
H16C H26B 3.2802 no . 6_555
H17A C26 3.4813 no . 4_555
H17A H6 3.5613 no . 7_545
H17A H7 2.7566 no . 7_545
H17A H18A 3.3769 no . 7_545
H17A H24A 3.1048 no . 4_555
H17A H26A 2.5516 no . 4_555
H17B H23A 3.0974 no . 3_555
H17B H24A 3.2140 no . 4_555
H18A N2 2.8985 no . 7_545
H18A C8 3.1098 no . 7_545
H18A H7 2.9771 no . 7_545
H18A H8A 2.8799 no . 7_545
H18A H8C 3.0306 no . 7_545
H18A H16A 3.0449 no . 6_545
H18A H17A 3.3769 no . 7_545
H18B C16 3.5359 no . 6_545
H18B H16A 2.7263 no . 6_545
H19A C5 3.4060 no . 8_544
H19A H5 2.4828 no . 8_544
H19A H6 3.0779 no . 7_545
H19A H7 2.8841 no . 7_545
H19A H23A 3.3232 no . 3_555
H19A H25A 3.1092 no . 3_555
H19B C22 3.2985 no . 3_555
H19B C23 3.1857 no . 3_555
H19B C25 3.5217 no . 3_555
H19B H22A 3.1834 no . 3_555
H19B H22B 2.9829 no . 3_555
H19B H23A 2.4540 no . 3_555
H19B H25A 2.8882 no . 3_555
H19B H25B 3.4604 no . 3_555
H20A C5 3.3209 no . 8_544
H20A C9 3.4713 no . 3_555
H20A C14 3.3418 no . 3_555
H20A C15 3.2636 no . 3_555
H20A H4 3.5977 no . 6_545
H20A H4 3.2787 no . 8_544
H20A H5 2.7231 no . 8_544
H20A H14 3.0928 no . 3_555
H20A H15 2.8840 no . 3_555
H20A H25A 3.0449 no . 3_555
H20A H25B 3.5309 no . 3_555
H20B C3 3.1039 no . 6_545
H20B C4 3.3831 no . 6_545
H20B H3 2.3798 no . 6_545
H20B H4 2.9204 no . 6_545
H20B H4 3.5420 no . 8_544
H20B H5 3.1498 no . 8_544
H20B H8A 3.5950 no . 7_545
H20B H8C 2.9807 no . 7_545
H21A C3 3.2289 no . 6_545
H21A C12 3.3992 no . 4_455
H21A C13 3.2689 no . 3_555
H21A C14 3.2728 no . 3_555
H21A H3 2.8632 no . 6_545
H21A H4 3.5491 no . 6_545
H21A H12 2.4762 no . 4_455
H21A H13 3.4223 no . 3_555
H21A H14 3.3964 no . 3_555
H21A H16B 3.3624 no . 6_545
H21B C16 3.0993 no . 6_545
H21B H3 3.2199 no . 6_545
H21B H12 3.3749 no . 4_455
H21B H16A 2.8747 no . 6_545
H21B H16B 2.7316 no . 6_545
H21B H16C 3.1840 no . 6_545
H22A O2 3.5218 no . 3_555
H22A C9 3.0173 no . 3_555
H22A C10 3.1011 no . 3_555
H22A C14 3.4214 no . 3_555
H22A C15 3.3693 no . 3_555
H22A H19B 3.1834 no . 3_555
H22A H22B 2.9637 no . 3_555
H22A H25B 3.1454 no . 3_555
H22B C22 3.1049 no . 3_555
H22B H19B 2.9829 no . 3_555
H22B H22A 2.9637 no . 3_555
H22B H22B 2.3809 no . 3_555
H22B H25B 3.5506 no . 3_555
H23A C19 3.3010 no . 3_555
H23A H17B 3.0974 no . 3_555
H23A H19A 3.3232 no . 3_555
H23A H19B 2.4540 no . 3_555
H23A H23A 3.5744 no . 2_455
H23A H23B 3.2944 no . 2_455
H23A H24A 2.9201 no . 2_455
H23B C11 3.4620 no . 3_555
H23B C11 3.3603 no . 4_455
H23B C12 3.3730 no . 3_555
H23B C12 3.2154 no . 4_455
H23B C23 3.3623 no . 2_455
H23B H11 3.0447 no . 4_455
H23B H12 3.5069 no . 3_555
H23B H12 2.7190 no . 4_455
H23B H23A 3.2944 no . 2_455
H23B H23B 2.6204 no . 2_455
H23B H24A 3.4079 no . 2_455
H24A H11 2.9484 no . 4_455
H24A H17A 3.1048 no . 4_455
H24A H17B 3.2140 no . 4_455
H24A H23A 2.9201 no . 2_455
H24A H23B 3.4079 no . 2_455
H24B C11 3.3664 no . 4_455
H24B C16 3.4674 no . 6_545
H24B H11 2.5195 no . 4_455
H24B H12 3.5530 no . 4_455
H24B H16B 3.3952 no . 6_545
H24B H16C 2.8532 no . 6_545
H25A C5 3.3139 no . 6_555
H25A C6 3.3813 no . 6_555
H25A C19 3.3502 no . 3_555
H25A H5 3.0645 no . 6_555
H25A H6 3.1641 no . 6_555
H25A H19A 3.1092 no . 3_555
H25A H19B 2.8882 no . 3_555
H25A H20A 3.0449 no . 3_555
H25B H19B 3.4604 no . 3_555
H25B H20A 3.5309 no . 3_555
H25B H22A 3.1454 no . 3_555
H25B H22B 3.5506 no . 3_555
H26A C6 3.2993 no . 6_555
H26A C8 3.5144 no . 4_455
H26A C17 3.4508 no . 4_455
H26A H6 3.0845 no . 6_555
H26A H7 3.3035 no . 6_555
H26A H8A 2.6120 no . 4_455
H26A H17A 2.5516 no . 4_455
H26B C8 3.5684 no . 4_455
H26B H8A 2.6603 no . 4_455
H26B H16C 3.2802 no . 6_545

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

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



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

data_PILATUS208
_database_code_depnum_ccdc_archive 'CCDC 1485972'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H40 N4 O2 Pt'
_chemical_formula_moiety         'C28 H40 N4 O2 Pt'
_chemical_formula_weight         659.74
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.6527(16)
_cell_length_b                   18.415(2)
_cell_length_c                   14.174(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.825(3)
_cell_angle_gamma                90.0000
_cell_volume                     2721.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3830
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320.00
_exptl_absorpt_coefficient_mu    5.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.950

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            27987
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.113
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11471
_reflns_number_gt                9133
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0735
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11471
_refine_ls_number_parameters     535
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0144P)²+5.0383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.40
_refine_diff_density_min         -1.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3335 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.18456(4) 0.73299(3) 0.34612(3) 0.01289(11) Uani 1 2 d . . .
Pt2 Pt 0.51295(5) 0.93588(2) -0.07646(4) 0.01918(14) Uani 1 2 d . . .
O26 O 0.2095(8) 0.8394(4) 0.3715(6) 0.022(2) Uani 1 2 d . . .
O51 O 0.4437(7) 0.9302(5) 0.0445(6) 0.025(2) Uani 1 2 d . . .
O52 O 0.5836(8) 0.9400(6) -0.1950(6) 0.031(2) Uani 1 2 d . . .
O53 O 0.1469(8) 0.6281(4) 0.3176(6) 0.020(2) Uani 1 2 d . . .
N4 N 0.1510(10) 0.7519(5) 0.2018(7) 0.016(2) Uani 1 2 d . . .
N12 N 0.3340(9) 0.9594(5) -0.1516(7) 0.018(2) Uani 1 2 d . . .
N14 N 0.2262(9) 0.7133(5) 0.4891(7) 0.014(2) Uani 1 2 d . . .
N19 N 0.6939(10) 0.9144(5) -0.0008(8) 0.025(3) Uani 1 2 d . . .
N28 N 0.1668(10) 0.6984(5) 0.1294(7) 0.018(2) Uani 1 2 d . . .
N47 N 0.8047(10) 0.9031(5) -0.0454(8) 0.021(2) Uani 1 2 d . . .
N49 N 0.2159(9) 0.9566(5) -0.1150(8) 0.020(2) Uani 1 2 d . . .
N54 N 0.2868(10) 0.7641(5) 0.5633(7) 0.016(2) Uani 1 2 d . . .
C3 C 0.3985(12) 0.9882(6) -0.3043(9) 0.015(3) Uani 1 2 d . . .
C5 C 0.1962(13) 0.8846(6) -0.0790(9) 0.022(3) Uani 1 2 d . . .
C6 C 0.7847(13) 0.8396(6) -0.1098(9) 0.023(3) Uani 1 2 d . . .
C7 C 0.7736(16) 0.7023(7) -0.1158(13) 0.046(5) Uani 1 2 d . . .
C8 C 0.5106(12) 0.9266(6) 0.1335(8) 0.017(3) Uani 1 2 d . . .
C9 C 0.1114(12) 0.8811(7) 0.2117(9) 0.0204(12) Uani 1 2 d . . .
C10 C 0.6448(12) 0.9211(6) 0.1594(9) 0.017(3) Uani 1 2 d . . .
C11 C 0.8425(13) 0.9696(7) -0.0839(10) 0.025(3) Uani 1 2 d . . .
C13 C 0.0687(11) 0.9423(7) 0.1549(9) 0.0204(12) Uani 1 2 d . . .
C15 C 0.5290(13) 0.9676(7) -0.2793(10) 0.021(3) Uani 1 2 d . . .
C16 C 0.0594(12) 0.4676(6) 0.4976(9) 0.021(3) Uani 1 2 d . . .
C17 C 0.2001(12) 0.6524(6) 0.5286(10) 0.017(3) Uani 1 2 d . . .
C18 C 0.2907(13) 0.6614(7) 0.1557(12) 0.0349(11) Uani 1 2 d . . .
C20 C 0.1602(12) 0.8910(7) 0.3120(9) 0.0204(12) Uani 1 2 d . . .
C21 C 0.6339(13) 0.7639(7) 0.5270(12) 0.0349(11) Uani 1 2 d . . .
C22 C 0.0552(13) 0.6504(6) 0.1064(9) 0.021(3) Uani 1 2 d . . .
C23 C 0.6343(12) 0.9221(7) 0.3294(9) 0.027(3) Uani 1 2 d . . .
C24 C 0.6055(13) 0.9765(7) -0.3469(10) 0.029(3) Uani 1 2 d . . .
C25 C 0.1419(11) 0.5894(6) 0.4789(9) 0.016(3) Uani 1 2 d . . .
C27 C 0.7053(13) 0.9192(6) 0.2591(10) 0.025(3) Uani 1 2 d . . .
C29 C 0.4084(13) 0.7922(7) 0.5414(12) 0.0349(11) Uani 1 2 d . . .
C30 C 0.1205(11) 0.8143(6) 0.1634(9) 0.015(3) Uani 1 2 d . . .
C31 C 0.1761(13) 0.8258(7) -0.1575(9) 0.022(3) Uani 1 2 d . . .
C32 C 0.5564(13) 1.0049(7) -0.4373(10) 0.027(3) Uani 1 2 d . . .
C33 C 0.2143(13) 1.0157(7) -0.0464(10) 0.027(3) Uani 1 2 d . . .
C34 C 0.1964(12) 0.8189(7) 0.5802(10) 0.025(3) Uani 1 2 d . . .
C35 C 0.4282(14) 1.0251(7) -0.4642(10) 0.030(3) Uani 1 2 d . . .
C36 C 0.1120(12) 0.5323(7) 0.5360(10) 0.023(3) Uani 1 2 d . . .
C37 C 0.0355(12) 0.4606(7) 0.3982(9) 0.023(3) Uani 1 2 d . . .
C38 C 0.5108(11) 0.7365(8) 0.5547(10) 0.0349(11) Uani 1 2 d . . .
C39 C 0.7261(12) 0.9129(6) 0.0929(10) 0.021(3) Uani 1 2 d . . .
C40 C 0.3477(13) 1.0147(6) -0.3990(9) 0.023(3) Uani 1 2 d . . .
C41 C 0.1813(16) 0.7506(7) -0.1182(10) 0.040(4) Uani 1 2 d . . .
C42 C 0.0631(11) 0.5142(6) 0.3383(9) 0.018(3) Uani 1 2 d . . .
C43 C 0.6435(11) 0.7304(9) 0.1962(10) 0.0349(11) Uani 1 2 d . . .
C44 C 0.5020(12) 0.9271(8) 0.3028(9) 0.029(3) Uani 1 2 d . . .
C45 C 0.3115(13) 0.9801(6) -0.2415(9) 0.021(3) Uani 1 2 d . . .
C46 C 0.8181(16) 0.7703(8) -0.0565(12) 0.040(4) Uani 1 2 d . . .
C48 C 0.4021(12) 0.7129(7) 0.1635(12) 0.0349(11) Uani 1 2 d . . .
C50 C 0.4409(13) 0.9295(8) 0.2090(9) 0.025(3) Uani 1 2 d . . .
C55 C 0.1685(14) 0.6904(7) -0.1919(12) 0.036(4) Uani 1 2 d . . .
C56 C 0.2244(14) 0.6184(8) -0.1532(11) 0.039(4) Uani 1 2 d . . .
C57 C 0.3703(14) 0.6160(8) -0.1237(10) 0.035(4) Uani 1 2 d . . .
C58 C 0.4350(15) 0.6201(8) -0.2091(12) 0.041(4) Uani 1 2 d . . .
C59 C 0.5819(15) 0.6233(7) -0.1844(12) 0.040(4) Uani 1 2 d . . .
C60 C 0.5326(13) 0.6759(7) 0.1906(12) 0.0349(11) Uani 1 2 d . . .
C61 C 0.7786(13) 0.6976(8) 0.2356(11) 0.0349(11) Uani 1 2 d . . .
C62 C 0.8080(14) 0.6832(8) 0.3398(12) 0.0349(11) Uani 1 2 d . . .
C63 C 0.8442(14) 0.7500(7) 0.4081(11) 0.0349(11) Uani 1 2 d . . .
C64 C 0.8642(13) 0.7407(10) 0.5119(11) 0.0349(11) Uani 1 2 d . . .
C65 C 0.7436(13) 0.7108(7) 0.5482(12) 0.0349(11) Uani 1 2 d . . .
C66 C 0.1174(11) 0.5805(6) 0.3780(9) 0.012(3) Uani 1 2 d . . .
C67 C 0.0716(12) 1.0107(7) 0.1927(10) 0.0204(12) Uani 1 2 d . . .
C68 C 0.1166(12) 1.0196(7) 0.2922(9) 0.0204(12) Uani 1 2 d . . .
C69 C 0.1605(12) 0.9620(6) 0.3491(10) 0.0204(12) Uani 1 2 d . . .
C70 C 0.6315(16) 0.6904(9) -0.1329(14) 0.055(5) Uani 1 2 d . . .
H5A H 0.1219 0.88566 -0.04932 0.0269 Uiso 1 2 calc R . .
H5B H 0.27006 0.87169 -0.02954 0.0269 Uiso 1 2 calc R . .
H6A H 0.83708 0.84469 -0.15795 0.0276 Uiso 1 2 calc R . .
H6B H 0.69565 0.83795 -0.14309 0.0276 Uiso 1 2 calc R . .
H7A H 0.79888 0.70621 -0.17762 0.0547 Uiso 1 2 calc R . .
H7B H 0.81669 0.66031 -0.08273 0.0547 Uiso 1 2 calc R . .
H11A H 0.9152 0.96085 -0.11269 0.0299 Uiso 1 2 calc R . .
H11B H 0.77272 0.98795 -0.13184 0.0299 Uiso 1 2 calc R . .
H11C H 0.86498 1.00456 -0.033 0.0299 Uiso 1 2 calc R . .
H13 H 0.03728 0.93605 0.08921 0.0245 Uiso 1 2 calc R . .
H16 H 0.0407 0.4303 0.53679 0.0251 Uiso 1 2 calc R . .
H17 H 0.22152 0.64984 0.59552 0.0200 Uiso 1 2 calc R . .
H18A H 0.29636 0.62479 0.10757 0.0419 Uiso 1 2 calc R . .
H18B H 0.29581 0.63695 0.21698 0.0419 Uiso 1 2 calc R . .
H21A H 0.61589 0.775 0.45866 0.0419 Uiso 1 2 calc R . .
H21B H 0.65982 0.8087 0.56159 0.0419 Uiso 1 2 calc R . .
H22A H 0.06783 0.61572 0.05866 0.0251 Uiso 1 2 calc R . .
H22B H 0.0447 0.62528 0.16367 0.0251 Uiso 1 2 calc R . .
H22C H -0.02016 0.67867 0.08194 0.0251 Uiso 1 2 calc R . .
H23 H 0.67434 0.9207 0.39417 0.0322 Uiso 1 2 calc R . .
H24 H 0.69142 0.96297 -0.33117 0.0348 Uiso 1 2 calc R . .
H27 H 0.79418 0.91606 0.27657 0.0305 Uiso 1 2 calc R . .
H29A H 0.39241 0.80926 0.47529 0.0419 Uiso 1 2 calc R . .
H29B H 0.43741 0.83318 0.58308 0.0419 Uiso 1 2 calc R . .
H30 H 0.10226 0.81601 0.09644 0.0178 Uiso 1 2 calc R . .
H31A H 0.09337 0.83333 -0.2 0.0268 Uiso 1 2 calc R . .
H31B H 0.24149 0.83104 -0.19559 0.0268 Uiso 1 2 calc R . .
H32 H 0.61005 1.01063 -0.48089 0.0318 Uiso 1 2 calc R . .
H33A H 0.22795 1.06109 -0.07603 0.0328 Uiso 1 2 calc R . .
H33B H 0.13272 1.01661 -0.02755 0.0328 Uiso 1 2 calc R . .
H33C H 0.28109 1.00815 0.00945 0.0328 Uiso 1 2 calc R . .
H34A H 0.23824 0.85174 0.62928 0.0301 Uiso 1 2 calc R . .
H34B H 0.16525 0.8453 0.5217 0.0301 Uiso 1 2 calc R . .
H34C H 0.12571 0.79592 0.60089 0.0301 Uiso 1 2 calc R . .
H35 H 0.39662 1.04514 -0.52458 0.0360 Uiso 1 2 calc R . .
H36 H 0.12841 0.53825 0.60258 0.0275 Uiso 1 2 calc R . .
H37 H -0.00076 0.41758 0.37086 0.0273 Uiso 1 2 calc R . .
H38A H 0.47993 0.69435 0.51574 0.0419 Uiso 1 2 calc R . .
H38B H 0.52999 0.72132 0.62167 0.0419 Uiso 1 2 calc R . .
H39 H 0.81264 0.90567 0.11907 0.0253 Uiso 1 2 calc R . .
H40 H 0.26067 1.02506 -0.41736 0.0275 Uiso 1 2 calc R . .
H41A H 0.11329 0.74519 -0.08247 0.0475 Uiso 1 2 calc R . .
H41B H 0.26218 0.74446 -0.07286 0.0475 Uiso 1 2 calc R . .
H42 H 0.04616 0.50701 0.27197 0.0216 Uiso 1 2 calc R . .
H43A H 0.62992 0.77055 0.23716 0.0419 Uiso 1 2 calc R . .
H43B H 0.64136 0.74964 0.13218 0.0419 Uiso 1 2 calc R . .
H44 H 0.45385 0.92891 0.3505 0.0349 Uiso 1 2 calc R . .
H45 H 0.22639 0.991 -0.26815 0.0249 Uiso 1 2 calc R . .
H46A H 0.78 0.77039 0.00006 0.0486 Uiso 1 2 calc R . .
H46B H 0.91045 0.76801 -0.03451 0.0486 Uiso 1 2 calc R . .
H48A H 0.39586 0.74945 0.21161 0.0419 Uiso 1 2 calc R . .
H48B H 0.39617 0.73748 0.10225 0.0419 Uiso 1 2 calc R . .
H50 H 0.35197 0.9331 0.19377 0.0297 Uiso 1 2 calc R . .
H55A H 0.07824 0.68353 -0.21979 0.0432 Uiso 1 2 calc R . .
H55B H 0.21037 0.70553 -0.24332 0.0432 Uiso 1 2 calc R . .
H56A H 0.19698 0.58155 -0.20203 0.0464 Uiso 1 2 calc R . .
H56B H 0.18878 0.60568 -0.09765 0.0464 Uiso 1 2 calc R . .
H57A H 0.39943 0.65621 -0.08056 0.0416 Uiso 1 2 calc R . .
H57B H 0.39576 0.5713 -0.08868 0.0416 Uiso 1 2 calc R . .
H58A H 0.40354 0.66286 -0.24658 0.0492 Uiso 1 2 calc R . .
H58B H 0.40942 0.57804 -0.24972 0.0492 Uiso 1 2 calc R . .
H59A H 0.61414 0.58175 -0.14465 0.0482 Uiso 1 2 calc R . .
H59B H 0.6142 0.61999 -0.24343 0.0482 Uiso 1 2 calc R . .
H60A H 0.53908 0.63895 0.14317 0.0419 Uiso 1 2 calc R . .
H60B H 0.53989 0.65218 0.25262 0.0419 Uiso 1 2 calc R . .
H61A H 0.78596 0.65246 0.20194 0.0419 Uiso 1 2 calc R . .
H61B H 0.84256 0.73077 0.22077 0.0419 Uiso 1 2 calc R . .
H62A H 0.87855 0.64886 0.35306 0.0419 Uiso 1 2 calc R . .
H62B H 0.73411 0.6596 0.35654 0.0419 Uiso 1 2 calc R . .
H63A H 0.92205 0.7708 0.39424 0.0419 Uiso 1 2 calc R . .
H63B H 0.77703 0.78594 0.38989 0.0419 Uiso 1 2 calc R . .
H64A H 0.88844 0.78711 0.54258 0.0419 Uiso 1 2 calc R . .
H64B H 0.93521 0.70744 0.53232 0.0419 Uiso 1 2 calc R . .
H65A H 0.71706 0.66499 0.51663 0.0419 Uiso 1 2 calc R . .
H65B H 0.76643 0.70213 0.61707 0.0419 Uiso 1 2 calc R . .
H67 H 0.04433 1.05049 0.15335 0.0245 Uiso 1 2 calc R . .
H68 H 0.11629 1.06554 0.31945 0.0245 Uiso 1 2 calc R . .
H69 H 0.19172 0.96959 0.41456 0.0245 Uiso 1 2 calc R . .
H70A H 0.60634 0.69044 -0.07084 0.0660 Uiso 1 2 calc R . .
H70B H 0.58956 0.73148 -0.16913 0.0660 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 O26 1.999(7) yes . .
Pt1 O53 1.998(8) yes . .
Pt1 N4 2.033(10) yes . .
Pt1 N14 2.017(10) yes . .
Pt2 O51 2.003(9) yes . .
Pt2 O52 1.978(9) yes . .
Pt2 N12 2.031(9) yes . .
Pt2 N19 2.043(10) yes . .
O26 C20 1.308(14) yes . .
O51 C8 1.317(13) yes . .
O52 C15 1.319(16) yes . .
O53 C66 1.306(15) yes . .
N4 N28 1.457(14) yes . .
N4 C30 1.285(14) yes . .
N12 N49 1.456(15) yes . .
N12 C45 1.303(16) yes . .
N14 N54 1.454(13) yes . .
N14 C17 1.308(15) yes . .
N19 N47 1.463(17) yes . .
N19 C39 1.303(17) yes . .
N28 C18 1.464(17) yes . .
N28 C22 1.464(16) yes . .
N47 C6 1.473(16) yes . .
N47 C11 1.431(17) yes . .
N49 C5 1.452(16) yes . .
N49 C33 1.462(17) yes . .
N54 C29 1.485(18) yes . .
N54 C34 1.449(17) yes . .
C3 C15 1.414(18) yes . .
C3 C40 1.426(17) yes . .
C3 C45 1.42(2) yes . .
C5 C31 1.535(18) yes . .
C6 C46 1.488(19) yes . .
C7 C46 1.53(2) yes . .
C7 C70 1.50(2) yes . .
C8 C10 1.405(17) yes . .
C8 C50 1.423(19) yes . .
C9 C13 1.407(17) yes . .
C9 C20 1.422(18) yes . .
C9 C30 1.419(17) yes . .
C10 C27 1.429(18) yes . .
C10 C39 1.41(2) yes . .
C13 C67 1.367(18) yes . .
C15 C24 1.39(2) yes . .
C16 C36 1.380(17) yes . .
C16 C37 1.385(19) yes . .
C17 C25 1.431(16) yes . .
C18 C48 1.505(19) yes . .
C20 C69 1.408(17) yes . .
C21 C38 1.53(2) yes . .
C21 C65 1.506(18) yes . .
C23 C27 1.37(2) yes . .
C23 C44 1.385(18) yes . .
C24 C32 1.383(18) yes . .
C25 C36 1.404(18) yes . .
C25 C66 1.410(17) yes . .
C29 C38 1.481(19) yes . .
C31 C41 1.491(18) yes . .
C32 C35 1.391(19) yes . .
C35 C40 1.40(2) yes . .
C37 C42 1.373(18) yes . .
C41 C55 1.51(2) yes . .
C42 C66 1.418(16) yes . .
C43 C60 1.539(19) yes . .
C43 C61 1.555(18) yes . .
C44 C50 1.355(17) yes . .
C48 C60 1.525(18) yes . .
C55 C56 1.510(19) yes . .
C56 C57 1.53(2) yes . .
C57 C58 1.51(2) yes . .
C58 C59 1.53(2) yes . .
C59 C70 1.48(2) yes . .
C61 C62 1.47(2) yes . .
C62 C63 1.56(2) yes . .
C63 C64 1.45(2) yes . .
C64 C65 1.58(2) yes . .
C67 C68 1.403(18) yes . .
C68 C69 1.357(17) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O26 Pt1 O53 176.1(3) yes . . .
O26 Pt1 N4 90.2(3) yes . . .
O26 Pt1 N14 90.1(4) yes . . .
O53 Pt1 N4 88.6(3) yes . . .
O53 Pt1 N14 91.3(3) yes . . .
N4 Pt1 N14 177.4(4) yes . . .
O51 Pt2 O52 178.9(4) yes . . .
O51 Pt2 N12 89.4(4) yes . . .
O51 Pt2 N19 90.8(4) yes . . .
O52 Pt2 N12 91.5(4) yes . . .
O52 Pt2 N19 88.3(4) yes . . .
N12 Pt2 N19 178.8(4) yes . . .
Pt1 O26 C20 125.1(7) yes . . .
Pt2 O51 C8 126.9(8) yes . . .
Pt2 O52 C15 127.6(9) yes . . .
Pt1 O53 C66 125.5(7) yes . . .
Pt1 N4 N28 124.8(6) yes . . .
Pt1 N4 C30 123.8(8) yes . . .
N28 N4 C30 111.2(10) yes . . .
Pt2 N12 N49 126.3(7) yes . . .
Pt2 N12 C45 122.7(9) yes . . .
N49 N12 C45 111.0(9) yes . . .
Pt1 N14 N54 125.8(7) yes . . .
Pt1 N14 C17 124.2(8) yes . . .
N54 N14 C17 110.1(9) yes . . .
Pt2 N19 N47 124.0(7) yes . . .
Pt2 N19 C39 124.2(10) yes . . .
N47 N19 C39 111.7(10) yes . . .
N4 N28 C18 111.3(9) yes . . .
N4 N28 C22 111.0(10) yes . . .
C18 N28 C22 115.1(9) yes . . .
N19 N47 C6 110.8(9) yes . . .
N19 N47 C11 111.0(10) yes . . .
C6 N47 C11 117.3(11) yes . . .
N12 N49 C5 110.8(9) yes . . .
N12 N49 C33 109.8(9) yes . . .
C5 N49 C33 115.1(11) yes . . .
N14 N54 C29 110.5(10) yes . . .
N14 N54 C34 110.8(9) yes . . .
C29 N54 C34 115.5(10) yes . . .
C15 C3 C40 119.5(13) yes . . .
C15 C3 C45 123.3(11) yes . . .
C40 C3 C45 117.1(11) yes . . .
N49 C5 C31 113.5(11) yes . . .
N47 C6 C46 112.2(11) yes . . .
C46 C7 C70 113.4(14) yes . . .
O51 C8 C10 125.1(12) yes . . .
O51 C8 C50 117.1(11) yes . . .
C10 C8 C50 117.8(11) yes . . .
C13 C9 C20 118.6(11) yes . . .
C13 C9 C30 117.7(11) yes . . .
C20 C9 C30 123.2(11) yes . . .
C8 C10 C27 119.2(12) yes . . .
C8 C10 C39 124.3(11) yes . . .
C27 C10 C39 116.3(11) yes . . .
C9 C13 C67 122.4(11) yes . . .
O52 C15 C3 124.0(13) yes . . .
O52 C15 C24 117.3(12) yes . . .
C3 C15 C24 118.8(12) yes . . .
C36 C16 C37 117.2(12) yes . . .
N14 C17 C25 126.3(12) yes . . .
N28 C18 C48 112.4(11) yes . . .
O26 C20 C9 124.5(11) yes . . .
O26 C20 C69 117.7(11) yes . . .
C9 C20 C69 117.7(11) yes . . .
C38 C21 C65 113.9(12) yes . . .
C27 C23 C44 119.1(12) yes . . .
C15 C24 C32 121.3(13) yes . . .
C17 C25 C36 116.7(11) yes . . .
C17 C25 C66 124.5(11) yes . . .
C36 C25 C66 118.8(10) yes . . .
C10 C27 C23 121.0(12) yes . . .
N54 C29 C38 112.6(11) yes . . .
N4 C30 C9 127.4(12) yes . . .
C5 C31 C41 113.3(11) yes . . .
C24 C32 C35 121.3(14) yes . . .
C32 C35 C40 118.9(12) yes . . .
C16 C36 C25 122.8(12) yes . . .
C16 C37 C42 123.0(11) yes . . .
C21 C38 C29 112.7(12) yes . . .
N19 C39 C10 127.5(12) yes . . .
C3 C40 C35 120.2(12) yes . . .
C31 C41 C55 115.6(12) yes . . .
C37 C42 C66 119.8(12) yes . . .
C60 C43 C61 114.2(12) yes . . .
C23 C44 C50 121.8(13) yes . . .
N12 C45 C3 129.1(11) yes . . .
C6 C46 C7 114.1(13) yes . . .
C18 C48 C60 113.7(11) yes . . .
C8 C50 C44 121.1(12) yes . . .
C41 C55 C56 114.8(12) yes . . .
C55 C56 C57 115.4(12) yes . . .
C56 C57 C58 112.6(12) yes . . .
C57 C58 C59 115.4(12) yes . . .
C58 C59 C70 112.9(13) yes . . .
C43 C60 C48 111.9(11) yes . . .
C43 C61 C62 115.0(13) yes . . .
C61 C62 C63 117.0(12) yes . . .
C62 C63 C64 120.0(13) yes . . .
C63 C64 C65 114.3(11) yes . . .
C21 C65 C64 111.1(12) yes . . .
O53 C66 C25 124.5(10) yes . . .
O53 C66 C42 116.8(11) yes . . .
C25 C66 C42 118.6(11) yes . . .
C13 C67 C68 118.5(11) yes . . .
C67 C68 C69 120.8(12) yes . . .
C20 C69 C68 122.0(12) yes . . .
C7 C70 C59 116.6(15) yes . . .



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

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



