# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1513088'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C26 H21 Cl1 N1 P1 Pt1'
_chemical_formula_weight         609
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   16.0265(5)
_cell_length_b                   18.9031(5)
_cell_length_c                   14.5969(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.211(3)
_cell_angle_gamma                90
_cell_volume                     4224.1(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            8

_cell_measurement_reflns_used    12868
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      73.28
_cell_measurement_temperature    293.21(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.9151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2352

_exptl_absorpt_coefficient_mu    14.402
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.096
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'clear yellow'
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_T_max  0.407
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293.21
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            20764
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         73.64
_diffrn_reflns_theta_full        71.46
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             8214
_reflns_number_gt                7422
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_gt          0.0438
_refine_ls_R_factor_all          0.0223
_refine_ls_wR_factor_ref         0.0460
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_goodness_of_fit_gt    1.10
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         8214
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_number_constraints    168
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.2955 0.4335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pt -4.5932 6.9264 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip in Jana2006 Version 12/03/2018'
_computing_structure_refinement  'Jana2006 Version 12/03/2018'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Jana2006 Version 12/03/2018'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.316862(7) 0.268533(6) 0.247540(7) Uani 0.01550(4) 4 1 d . . .
Pt2 Pt 0.884950(7) 0.244235(6) 0.242030(7) Uani 0.01561(4) 4 1 d . . .
Cl2 Cl 0.82245(5) 0.13055(4) 0.19011(5) Uani 0.0231(2) 4 1 d . . .
Cl1 Cl 0.38510(5) 0.37836(3) 0.30908(5) Uani 0.02155(19) 4 1 d . . .
P1 P 0.43940(4) 0.20818(4) 0.31191(4) Uani 0.01520(19) 4 1 d . . .
P2 P 0.75786(5) 0.29905(4) 0.17995(5) Uani 0.01603(19) 4 1 d . . .
N1 N 0.19894(16) 0.32140(13) 0.18024(17) Uani 0.0203(7) 4 1 d . . .
N2 N 1.00706(16) 0.19771(13) 0.30773(16) Uani 0.0195(7) 4 1 d . . .
C213 C 0.95563(19) 0.33283(16) 0.28522(19) Uani 0.0196(8) 4 1 d . . .
C109 C 0.15462(19) 0.20285(16) 0.14239(19) Uani 0.0208(9) 4 1 d . . .
C15 C 0.5802(2) 0.06289(15) 0.2110(2) Uani 0.0229(9) 4 1 d . . .
C1 C 0.5372(2) 0.26107(15) 0.3606(2) Uani 0.0216(9) 4 1 d . . .
C105 C 0.13308(19) 0.27600(17) 0.13539(19) Uani 0.0204(9) 4 1 d . . .
C113 C 0.24219(19) 0.18398(15) 0.19336(19) Uani 0.0187(8) 4 1 d . . .
C35 C 0.6130(2) 0.43361(16) 0.2924(2) Uani 0.0261(10) 4 1 d . . .
C112 C 0.2604(2) 0.11212(15) 0.1995(2) Uani 0.0217(9) 4 1 d . . .
C26 C 0.42506(19) 0.08280(16) 0.4153(2) Uani 0.0213(9) 4 1 d . . .
C11 C 0.47560(19) 0.14779(14) 0.23411(19) Uani 0.0174(8) 4 1 d . . .
C101 C 0.1829(2) 0.39078(17) 0.1768(2) Uani 0.0258(10) 4 1 d . . .
C22 C 0.43408(18) 0.19404(15) 0.49768(19) Uani 0.0189(8) 4 1 d . . .
C2 C 0.6629(2) 0.24193(16) 0.1361(2) Uani 0.0231(9) 4 1 d . . .
C13 C 0.4651(2) 0.10460(16) 0.0754(2) Uani 0.0255(10) 4 1 d . . .
C207 C 1.1967(2) 0.34932(18) 0.4170(2) Uani 0.0266(10) 4 1 d . . .
C33 C 0.7330(2) 0.39133(16) 0.4239(2) Uani 0.0250(10) 4 1 d . . .
C43 C 0.77319(20) 0.34348(17) -0.0858(2) Uani 0.0227(9) 4 1 d . . .
C23 C 0.42371(20) 0.15936(17) 0.5772(2) Uani 0.0231(9) 4 1 d . . .
C209 C 1.04560(19) 0.31806(16) 0.33211(19) Uani 0.0196(9) 4 1 d . . .
C36 C 0.6451(2) 0.39671(16) 0.2279(2) Uani 0.0227(9) 4 1 d . . .
C21 C 0.43433(18) 0.15638(15) 0.41517(19) Uani 0.0168(8) 4 1 d . . .
C24 C 0.4130(2) 0.08657(17) 0.5760(2) Uani 0.0242(9) 4 1 d . . .
C14 C 0.5383(2) 0.06283(16) 0.1133(2) Uani 0.0265(10) 4 1 d . . .
C31 C 0.72184(18) 0.35654(15) 0.26062(19) Uani 0.0175(8) 4 1 d . . .
C34 C 0.6567(2) 0.43053(16) 0.3903(2) Uani 0.0276(10) 4 1 d . . .
C12 C 0.43344(20) 0.14708(15) 0.13544(19) Uani 0.0201(9) 4 1 d . . .
C110 C 0.1130(2) 0.08145(17) 0.1034(2) Uani 0.0264(10) 4 1 d . . .
C32 C 0.7655(2) 0.35441(15) 0.3588(2) Uani 0.0209(9) 4 1 d . . .
C204 C 1.1571(2) 0.22539(18) 0.3931(2) Uani 0.0235(9) 4 1 d . . .
C201 C 1.0263(2) 0.12899(16) 0.3170(2) Uani 0.0256(9) 4 1 d . . .
C42 C 0.76425(19) 0.31060(16) -0.00478(19) Uani 0.0201(8) 4 1 d . . .
C16 C 0.54928(19) 0.10577(15) 0.2712(2) Uani 0.0199(8) 4 1 d . . .
C203 C 1.1763(2) 0.15286(18) 0.4014(2) Uani 0.0283(10) 4 1 d . . .
C202 C 1.1106(2) 0.10530(18) 0.3633(2) Uani 0.0309(11) 4 1 d . . .
C212 C 0.9338(2) 0.40394(15) 0.2750(2) Uani 0.0215(9) 4 1 d . . .
C111 C 0.1959(2) 0.06151(17) 0.1546(2) Uani 0.0260(10) 4 1 d . . .
C211 C 0.9966(2) 0.45757(16) 0.3082(2) Uani 0.0238(9) 4 1 d . . .
C108 C 0.0907(2) 0.15346(18) 0.0973(2) Uani 0.0239(9) 4 1 d . . .
C41 C 0.75737(18) 0.35016(15) 0.07396(19) Uani 0.0182(8) 4 1 d . . .
C106 C -0.0151(2) 0.2482(2) 0.0411(2) Uani 0.0322(11) 4 1 d . . .
C206 C 1.2199(2) 0.28082(19) 0.4290(2) Uani 0.0274(10) 4 1 d . . .
C210 C 1.0824(2) 0.44218(16) 0.3539(2) Uani 0.0245(9) 4 1 d . . .
C44 C 0.77539(19) 0.41686(16) -0.0898(2) Uani 0.0227(9) 4 1 d . . .
C103 C 0.0336(2) 0.37294(19) 0.0835(2) Uani 0.0310(11) 4 1 d . . .
C107 C 0.0044(2) 0.17823(19) 0.0469(2) Uani 0.0300(10) 4 1 d . . .
C25 C 0.4141(2) 0.04859(16) 0.4951(2) Uani 0.0232(9) 4 1 d . . .
C205 C 1.07089(20) 0.24561(16) 0.34480(19) Uani 0.0192(9) 4 1 d . . .
C46 C 0.75768(19) 0.42380(16) 0.0683(2) Uani 0.0213(9) 4 1 d . . .
C102 C 0.1003(2) 0.41819(18) 0.1288(2) Uani 0.0318(11) 4 1 d . . .
C45 C 0.7668(2) 0.45678(16) -0.0138(2) Uani 0.0228(9) 4 1 d . . .
C208 C 1.1087(2) 0.37083(17) 0.3676(2) Uani 0.0221(9) 4 1 d . . .
C104 C 0.0490(2) 0.29959(19) 0.0857(2) Uani 0.0261(10) 4 1 d . . .
H1c1 H 0.549378 0.287459 0.309889 Uiso 0.026 4 1 d . . .
H2c1 H 0.528159 0.293149 0.407803 Uiso 0.026 4 1 d . . .
H3c1 H 0.585571 0.230542 0.389914 Uiso 0.026 4 1 d . . .
H1c2 H 0.671713 0.210808 0.087761 Uiso 0.0278 4 1 d . . .
H2c2 H 0.655105 0.214483 0.188234 Uiso 0.0278 4 1 d . . .
H3c2 H 0.611965 0.27038 0.109047 Uiso 0.0278 4 1 d . . .
H1c12 H 0.382657 0.175901 0.109158 Uiso 0.0241 4 1 d . . .
H1c13 H 0.436274 0.104223 0.007626 Uiso 0.0306 4 1 d . . .
H1c14 H 0.559994 0.033672 0.071563 Uiso 0.0319 4 1 d . . .
H1c15 H 0.630447 0.033438 0.237105 Uiso 0.0275 4 1 d . . .
H1c16 H 0.578891 0.106435 0.338812 Uiso 0.0238 4 1 d . . .
H1c22 H 0.441171 0.244492 0.499163 Uiso 0.0227 4 1 d . . .
H1c23 H 0.423955 0.185859 0.633395 Uiso 0.0277 4 1 d . . .
H1c24 H 0.404873 0.062649 0.630765 Uiso 0.0291 4 1 d . . .
H1c25 H 0.407138 -0.001878 0.49432 Uiso 0.0278 4 1 d . . .
H1c26 H 0.426301 0.055841 0.359939 Uiso 0.0255 4 1 d . . .
H1c101 H 0.229075 0.42273 0.208042 Uiso 0.031 4 1 d . . .
H1c112 H 0.31788 0.096309 0.234743 Uiso 0.0261 4 1 d . . .
H1c110 H 0.07071 0.046546 0.072005 Uiso 0.0317 4 1 d . . .
H1c111 H 0.210634 0.012146 0.160269 Uiso 0.0312 4 1 d . . .
H1c107 H -0.040125 0.144593 0.016804 Uiso 0.036 4 1 d . . .
H1c102 H 0.090364 0.468309 0.127454 Uiso 0.0382 4 1 d . . .
H1c106 H -0.073065 0.263326 0.006428 Uiso 0.0386 4 1 d . . .
H1c103 H -0.023252 0.391327 0.050584 Uiso 0.0372 4 1 d . . .
H1c207 H 1.240126 0.384971 0.442037 Uiso 0.0319 4 1 d . . .
H1c201 H 0.980973 0.094964 0.291117 Uiso 0.0307 4 1 d . . .
H1c203 H 1.23452 0.136793 0.433309 Uiso 0.034 4 1 d . . .
H1c211 H 0.978779 0.506167 0.298612 Uiso 0.0286 4 1 d . . .
H1c206 H 1.279375 0.26865 0.462062 Uiso 0.0329 4 1 d . . .
H1c210 H 1.124058 0.479521 0.376283 Uiso 0.0294 4 1 d . . .
H1c35 H 0.56065 0.461248 0.269575 Uiso 0.0313 4 1 d . . .
H1c33 H 0.763209 0.389629 0.491272 Uiso 0.0299 4 1 d . . .
H1c36 H 0.614703 0.398662 0.160532 Uiso 0.0272 4 1 d . . .
H1c34 H 0.633938 0.45567 0.434805 Uiso 0.0331 4 1 d . . .
H1c32 H 0.818302 0.327355 0.381829 Uiso 0.0251 4 1 d . . .
H1c42 H 0.762711 0.259883 -0.002305 Uiso 0.0241 4 1 d . . .
H1c44 H 0.782885 0.439866 -0.145494 Uiso 0.0272 4 1 d . . .
H1c46 H 0.751619 0.451809 0.120788 Uiso 0.0255 4 1 d . . .
H1c45 H 0.767116 0.507483 -0.017498 Uiso 0.0273 4 1 d . . .
H1c43 H 0.777875 0.315748 -0.139138 Uiso 0.0272 4 1 d . . .
H1c202 H 1.122679 0.055478 0.368556 Uiso 0.0371 4 1 d . . .
H1c212 H 0.874224 0.417059 0.244299 Uiso 0.0258 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 Cl1 . . 2.3941(6) ?
Pt1 P1 . . 2.2247(7) ?
Pt1 N1 . . 2.107(3) ?
Pt1 C113 . . 2.012(3) ?
Pt2 Cl2 . . 2.3972(8) ?
Pt2 P2 . . 2.2251(8) ?
Pt2 N2 . . 2.101(3) ?
Pt2 C213 . . 2.015(4) ?
Cl2 N2 . . 3.211(3) ?
Cl1 N1 . . 3.206(3) ?
P1 C1 . . 1.818(3) ?
P1 C11 . . 1.822(3) ?
P1 C21 . . 1.820(3) ?
P2 C2 . . 1.821(3) ?
P2 C31 . . 1.817(3) ?
P2 C41 . . 1.822(3) ?
N1 C105 . . 1.367(4) ?
N1 C101 . . 1.335(4) ?
N2 C201 . . 1.332(4) ?
N2 C205 . . 1.353(4) ?
C213 C209 . . 1.429(4) ?
C213 C212 . . 1.386(5) ?
C109 C105 . . 1.420(5) ?
C109 C113 . . 1.426(4) ?
C109 C108 . . 1.398(5) ?
C15 C14 . . 1.385(4) ?
C15 C16 . . 1.390(5) ?
C15 H1c15 . . 0.9603 ?
C1 H1c1 . . 0.9591 ?
C1 H2c1 . . 0.9601 ?
C1 H3c1 . . 0.9599 ?
C105 C104 . . 1.401(4) ?
C113 C112 . . 1.387(5) ?
C35 C36 . . 1.387(5) ?
C35 C34 . . 1.394(4) ?
C35 H1c35 . . 0.9605 ?
C112 C111 . . 1.418(5) ?
C112 H1c112 . . 0.9602 ?
C26 C21 . . 1.399(4) ?
C26 C25 . . 1.388(5) ?
C26 H1c26 . . 0.9604 ?
C11 C12 . . 1.399(4) ?
C11 C16 . . 1.393(4) ?
C101 C102 . . 1.401(4) ?
C101 H1c101 . . 0.9593 ?
C22 C23 . . 1.384(5) ?
C22 C21 . . 1.399(4) ?
C22 H1c22 . . 0.9607 ?
C2 H1c2 . . 0.9603 ?
C2 H2c2 . . 0.9589 ?
C2 H3c2 . . 0.9599 ?
C13 C14 . . 1.387(5) ?
C13 C12 . . 1.391(5) ?
C13 H1c13 . . 0.9601 ?
C207 C206 . . 1.344(5) ?
C207 C208 . . 1.440(4) ?
C207 H1c207 . . 0.9603 ?
C33 C34 . . 1.389(5) ?
C33 C32 . . 1.398(5) ?
C33 H1c33 . . 0.9596 ?
C43 C42 . . 1.381(5) ?
C43 C44 . . 1.390(5) ?
C43 H1c43 . . 0.96 ?
C23 C24 . . 1.386(5) ?
C23 H1c23 . . 0.9597 ?
C209 C205 . . 1.426(5) ?
C209 C208 . . 1.405(5) ?
C36 C31 . . 1.403(4) ?
C36 H1c36 . . 0.9603 ?
C24 C25 . . 1.387(5) ?
C24 H1c24 . . 0.9605 ?
C14 H1c14 . . 0.9595 ?
C31 C32 . . 1.397(4) ?
C34 H1c34 . . 0.9601 ?
C12 H1c12 . . 0.9592 ?
C110 C111 . . 1.369(4) ?
C110 C108 . . 1.405(5) ?
C110 H1c110 . . 0.9599 ?
C32 H1c32 . . 0.9603 ?
C204 C203 . . 1.402(5) ?
C204 C206 . . 1.439(5) ?
C204 C205 . . 1.405(4) ?
C201 C202 . . 1.394(4) ?
C201 H1c201 . . 0.9602 ?
C42 C41 . . 1.403(5) ?
C42 H1c42 . . 0.96 ?
C16 H1c16 . . 0.9603 ?
C203 C202 . . 1.372(5) ?
C203 H1c203 . . 0.9608 ?
C202 H1c202 . . 0.96 ?
C212 C211 . . 1.411(5) ?
C212 H1c212 . . 0.9598 ?
C111 H1c111 . . 0.9599 ?
C211 C210 . . 1.370(4) ?
C211 H1c211 . . 0.9593 ?
C108 C107 . . 1.439(4) ?
C41 C46 . . 1.394(5) ?
C106 C107 . . 1.356(5) ?
C106 C104 . . 1.424(5) ?
C106 H1c106 . . 0.9606 ?
C206 H1c206 . . 0.9602 ?
C210 C208 . . 1.410(5) ?
C210 H1c210 . . 0.9597 ?
C44 C45 . . 1.382(5) ?
C44 H1c44 . . 0.9599 ?
C103 C102 . . 1.377(5) ?
C103 C104 . . 1.406(5) ?
C103 H1c103 . . 0.9609 ?
C107 H1c107 . . 0.9593 ?
C25 H1c25 . . 0.9604 ?
C46 C45 . . 1.396(5) ?
C46 H1c46 . . 0.9597 ?
C102 H1c102 . . 0.9597 ?
C45 H1c45 . . 0.9597 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Pt1 P1 . . . 92.18(2) ?
Cl1 Pt1 N1 . . . 90.63(6) ?
Cl1 Pt1 C113 . . . 171.26(10) ?
P1 Pt1 N1 . . . 176.73(7) ?
P1 Pt1 C113 . . . 96.12(9) ?
N1 Pt1 C113 . . . 81.16(11) ?
Cl2 Pt2 P2 . . . 92.42(3) ?
Cl2 Pt2 N2 . . . 90.84(6) ?
Cl2 Pt2 C213 . . . 170.86(10) ?
P2 Pt2 N2 . . . 176.20(7) ?
P2 Pt2 C213 . . . 95.88(9) ?
N2 Pt2 C213 . . . 81.01(11) ?
Pt2 Cl2 N2 . . . 40.87(4) ?
Pt1 Cl1 N1 . . . 41.08(4) ?
Pt1 P1 C1 . . . 115.74(8) ?
Pt1 P1 C11 . . . 117.52(8) ?
Pt1 P1 C21 . . . 112.05(10) ?
C1 P1 C11 . . . 101.05(14) ?
C1 P1 C21 . . . 102.53(12) ?
C11 P1 C21 . . . 106.27(12) ?
Pt2 P2 C2 . . . 115.85(12) ?
Pt2 P2 C31 . . . 116.28(9) ?
Pt2 P2 C41 . . . 111.48(11) ?
C2 P2 C31 . . . 100.91(15) ?
C2 P2 C41 . . . 102.91(14) ?
C31 P2 C41 . . . 108.09(14) ?
Pt1 N1 Cl1 . . . 48.30(6) ?
Pt1 N1 C105 . . . 112.59(18) ?
Pt1 N1 C101 . . . 128.3(2) ?
Cl1 N1 C105 . . . 160.72(19) ?
Cl1 N1 C101 . . . 80.04(16) ?
C105 N1 C101 . . . 119.1(3) ?
Pt2 N2 Cl2 . . . 48.29(6) ?
Pt2 N2 C201 . . . 127.6(2) ?
Pt2 N2 C205 . . . 113.21(19) ?
Cl2 N2 C201 . . . 79.49(16) ?
Cl2 N2 C205 . . . 161.14(19) ?
C201 N2 C205 . . . 119.2(3) ?
Pt2 C213 C209 . . . 112.5(3) ?
Pt2 C213 C212 . . . 132.2(2) ?
C209 C213 C212 . . . 115.3(3) ?
C105 C109 C113 . . . 117.5(3) ?
C105 C109 C108 . . . 119.2(3) ?
C113 C109 C108 . . . 123.3(3) ?
C14 C15 C16 . . . 119.8(3) ?
C14 C15 H1c15 . . . 120.13 ?
C16 C15 H1c15 . . . 120.08 ?
P1 C1 H1c1 . . . 109.45 ?
P1 C1 H2c1 . . . 109.4 ?
P1 C1 H3c1 . . . 109.41 ?
H1c1 C1 H2c1 . . . 109.54 ?
H1c1 C1 H3c1 . . . 109.56 ?
H2c1 C1 H3c1 . . . 109.47 ?
N1 C105 C109 . . . 116.1(3) ?
N1 C105 C104 . . . 122.4(3) ?
C109 C105 C104 . . . 121.5(3) ?
Pt1 C113 C109 . . . 112.7(3) ?
Pt1 C113 C112 . . . 131.6(2) ?
C109 C113 C112 . . . 115.8(3) ?
C36 C35 C34 . . . 120.0(3) ?
C36 C35 H1c35 . . . 119.96 ?
C34 C35 H1c35 . . . 120.05 ?
C113 C112 C111 . . . 121.4(3) ?
C113 C112 H1c112 . . . 119.28 ?
C111 C112 H1c112 . . . 119.37 ?
C21 C26 C25 . . . 120.2(3) ?
C21 C26 H1c26 . . . 119.9 ?
C25 C26 H1c26 . . . 119.87 ?
P1 C11 C12 . . . 120.1(2) ?
P1 C11 C16 . . . 120.3(2) ?
C12 C11 C16 . . . 119.4(3) ?
N1 C101 C102 . . . 121.6(3) ?
N1 C101 H1c101 . . . 119.21 ?
C102 C101 H1c101 . . . 119.14 ?
C23 C22 C21 . . . 120.9(3) ?
C23 C22 H1c22 . . . 119.57 ?
C21 C22 H1c22 . . . 119.57 ?
P2 C2 H1c2 . . . 109.39 ?
P2 C2 H2c2 . . . 109.47 ?
P2 C2 H3c2 . . . 109.41 ?
H1c2 C2 H2c2 . . . 109.53 ?
H1c2 C2 H3c2 . . . 109.45 ?
H2c2 C2 H3c2 . . . 109.57 ?
C14 C13 C12 . . . 120.1(3) ?
C14 C13 H1c13 . . . 119.95 ?
C12 C13 H1c13 . . . 119.95 ?
C206 C207 C208 . . . 122.0(3) ?
C206 C207 H1c207 . . . 119.04 ?
C208 C207 H1c207 . . . 118.99 ?
C34 C33 C32 . . . 119.5(2) ?
C34 C33 H1c33 . . . 120.26 ?
C32 C33 H1c33 . . . 120.25 ?
C42 C43 C44 . . . 119.7(3) ?
C42 C43 H1c43 . . . 120.09 ?
C44 C43 H1c43 . . . 120.17 ?
C22 C23 C24 . . . 120.2(3) ?
C22 C23 H1c23 . . . 119.94 ?
C24 C23 H1c23 . . . 119.83 ?
C213 C209 C205 . . . 117.2(3) ?
C213 C209 C208 . . . 123.6(3) ?
C205 C209 C208 . . . 119.2(3) ?
C35 C36 C31 . . . 120.3(2) ?
C35 C36 H1c36 . . . 119.86 ?
C31 C36 H1c36 . . . 119.81 ?
P1 C21 C26 . . . 124.5(2) ?
P1 C21 C22 . . . 116.87(19) ?
C26 C21 C22 . . . 118.5(3) ?
C23 C24 C25 . . . 119.5(3) ?
C23 C24 H1c24 . . . 120.27 ?
C25 C24 H1c24 . . . 120.24 ?
C15 C14 C13 . . . 120.3(3) ?
C15 C14 H1c14 . . . 119.88 ?
C13 C14 H1c14 . . . 119.77 ?
P2 C31 C36 . . . 121.2(2) ?
P2 C31 C32 . . . 119.3(2) ?
C36 C31 C32 . . . 119.1(3) ?
C35 C34 C33 . . . 120.5(3) ?
C35 C34 H1c34 . . . 119.77 ?
C33 C34 H1c34 . . . 119.76 ?
C11 C12 C13 . . . 119.9(3) ?
C11 C12 H1c12 . . . 120.02 ?
C13 C12 H1c12 . . . 120.06 ?
C111 C110 C108 . . . 119.3(3) ?
C111 C110 H1c110 . . . 120.45 ?
C108 C110 H1c110 . . . 120.26 ?
C33 C32 C31 . . . 120.6(3) ?
C33 C32 H1c32 . . . 119.65 ?
C31 C32 H1c32 . . . 119.77 ?
C203 C204 C206 . . . 124.6(3) ?
C203 C204 C205 . . . 117.8(3) ?
C206 C204 C205 . . . 117.6(3) ?
N2 C201 C202 . . . 121.6(3) ?
N2 C201 H1c201 . . . 119.21 ?
C202 C201 H1c201 . . . 119.17 ?
C43 C42 C41 . . . 121.0(3) ?
C43 C42 H1c42 . . . 119.5 ?
C41 C42 H1c42 . . . 119.52 ?
C15 C16 C11 . . . 120.4(2) ?
C15 C16 H1c16 . . . 119.8 ?
C11 C16 H1c16 . . . 119.77 ?
C204 C203 C202 . . . 118.9(3) ?
C204 C203 H1c203 . . . 120.57 ?
C202 C203 H1c203 . . . 120.5 ?
C201 C202 C203 . . . 120.2(3) ?
C201 C202 H1c202 . . . 119.85 ?
C203 C202 H1c202 . . . 119.92 ?
C213 C212 C211 . . . 122.0(3) ?
C213 C212 H1c212 . . . 119.08 ?
C211 C212 H1c212 . . . 118.95 ?
C112 C111 C110 . . . 121.5(3) ?
C112 C111 H1c111 . . . 119.24 ?
C110 C111 H1c111 . . . 119.22 ?
C212 C211 C210 . . . 121.7(3) ?
C212 C211 H1c211 . . . 119.16 ?
C210 C211 H1c211 . . . 119.13 ?
C109 C108 C110 . . . 118.7(3) ?
C109 C108 C107 . . . 118.9(3) ?
C110 C108 C107 . . . 122.4(3) ?
P2 C41 C42 . . . 115.5(3) ?
P2 C41 C46 . . . 125.5(2) ?
C42 C41 C46 . . . 118.8(3) ?
C107 C106 C104 . . . 121.0(3) ?
C107 C106 H1c106 . . . 119.49 ?
C104 C106 H1c106 . . . 119.49 ?
C207 C206 C204 . . . 121.1(3) ?
C207 C206 H1c206 . . . 119.41 ?
C204 C206 H1c206 . . . 119.48 ?
C211 C210 C208 . . . 119.1(3) ?
C211 C210 H1c210 . . . 120.42 ?
C208 C210 H1c210 . . . 120.43 ?
C43 C44 C45 . . . 120.1(3) ?
C43 C44 H1c44 . . . 119.88 ?
C45 C44 H1c44 . . . 120.02 ?
C102 C103 C104 . . . 119.7(3) ?
C102 C103 H1c103 . . . 120.09 ?
C104 C103 H1c103 . . . 120.18 ?
C108 C107 C106 . . . 121.2(3) ?
C108 C107 H1c107 . . . 119.44 ?
C106 C107 H1c107 . . . 119.41 ?
C26 C25 C24 . . . 120.7(3) ?
C26 C25 H1c25 . . . 119.73 ?
C24 C25 H1c25 . . . 119.61 ?
N2 C205 C209 . . . 116.0(3) ?
N2 C205 C204 . . . 122.2(3) ?
C209 C205 C204 . . . 121.7(3) ?
C41 C46 C45 . . . 120.0(3) ?
C41 C46 H1c46 . . . 120 ?
C45 C46 H1c46 . . . 119.98 ?
C101 C102 C103 . . . 119.7(3) ?
C101 C102 H1c102 . . . 120.11 ?
C103 C102 H1c102 . . . 120.24 ?
C44 C45 C46 . . . 120.4(3) ?
C44 C45 H1c45 . . . 119.76 ?
C46 C45 H1c45 . . . 119.86 ?
C207 C208 C209 . . . 118.4(3) ?
C207 C208 C210 . . . 123.3(3) ?
C209 C208 C210 . . . 118.3(3) ?
C105 C104 C106 . . . 118.2(3) ?
C105 C104 C103 . . . 117.5(3) ?
C106 C104 C103 . . . 124.3(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

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_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1513089'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H26 N1 P1 Pt1'
_chemical_formula_weight         602.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.8604(3)
_cell_length_b                   9.7288(3)
_cell_length_c                   21.8042(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.492(2)
_cell_angle_gamma                90
_cell_volume                     2301.62(11)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    13292
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      66.75
_cell_measurement_temperature    296.17(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1176

_exptl_absorpt_coefficient_mu    12.163
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.043
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'clear yellow'
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.705
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      296.17
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            20515
_diffrn_reflns_theta_min         4.06
_diffrn_reflns_theta_max         66.78
_diffrn_reflns_theta_full        66.78
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             4034
_reflns_number_gt                3631
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_gt          0.0399
_refine_ls_R_factor_all          0.0197
_refine_ls_wR_factor_ref         0.0414
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_goodness_of_fit_gt    1.23
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4034
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    104
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0031
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.2955 0.4335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pt -4.5932 6.9264 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip in Jana2006 Version 12/03/2018'
_computing_structure_refinement  'Jana2006 Version 12/03/2018'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Jana2006 Version 12/03/2018'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.418142(9) 0.816869(10) 0.151820(5) Uani 0.01603(4) 4 1 d . . .
P P 0.57674(6) 0.95849(7) 0.18432(3) Uani 0.01835(18) 4 1 d . . .
N N 0.5250(2) 0.6462(2) 0.12165(10) Uani 0.0188(6) 4 1 d . . .
C1 C 0.2796(2) 0.6937(3) 0.11734(12) Uani 0.0200(8) 4 1 d . . .
C21 C 0.5361(3) 1.1342(3) 0.20313(15) Uani 0.0291(9) 4 1 d . . .
C6 C 0.3232(2) 0.5710(3) 0.09071(12) Uani 0.0209(8) 4 1 d . . .
C28 C 0.6343(2) 1.0206(3) 0.06622(13) Uani 0.0221(8) 4 1 d . . .
C7 C 0.2997(3) 0.3508(3) 0.03652(14) Uani 0.0286(9) 4 1 d . . .
C27 C 0.7083(3) 1.0548(3) 0.01832(13) Uani 0.0269(8) 4 1 d . . .
C13 C 0.6457(2) 0.6261(3) 0.12668(13) Uani 0.0235(8) 4 1 d . . .
C8 C 0.4224(3) 0.3290(3) 0.03982(14) Uani 0.0277(9) 4 1 d . . .
C2 C 0.1530(3) 0.7125(3) 0.11385(13) Uani 0.0258(8) 4 1 d . . .
C10 C 0.4533(2) 0.5465(3) 0.09377(12) Uani 0.0198(7) 4 1 d . . .
C14 C 0.2945(2) 0.9585(3) 0.17642(12) Uani 0.0199(7) 4 1 d . . .
C17 C 0.1056(3) 1.1461(3) 0.20733(15) Uani 0.0283(9) 4 1 d . . .
C23 C 0.6851(2) 0.9866(3) 0.12396(13) Uani 0.0206(8) 4 1 d . . .
C9 C 0.5044(3) 0.4261(3) 0.06969(12) Uani 0.0225(8) 4 1 d . . .
C3 C 0.0736(3) 0.6148(3) 0.08576(15) Uani 0.0317(9) 4 1 d . . .
C5 C 0.2452(3) 0.4717(3) 0.06224(13) Uani 0.0245(8) 4 1 d . . .
C18 C 0.1630(3) 1.1556(3) 0.15222(15) Uani 0.0305(9) 4 1 d . . .
C12 C 0.7024(3) 0.5087(3) 0.10464(13) Uani 0.0262(8) 4 1 d . . .
C15 C 0.2381(2) 0.9530(3) 0.23307(13) Uani 0.0245(8) 4 1 d . . .
C20 C 0.0039(3) 1.2442(4) 0.22330(18) Uani 0.0436(12) 4 1 d . . .
C11 C 0.6328(3) 0.4085(3) 0.07599(13) Uani 0.0259(8) 4 1 d . . .
C4 C 0.1181(3) 0.4965(3) 0.06044(15) Uani 0.0317(9) 4 1 d . . .
C16 C 0.1451(2) 1.0447(3) 0.24749(13) Uani 0.0266(8) 4 1 d . . .
C22 C 0.6692(3) 0.9086(3) 0.25197(13) Uani 0.0287(9) 4 1 d . . .
C19 C 0.2554(3) 1.0643(3) 0.13733(13) Uani 0.0268(8) 4 1 d . . .
C26 C 0.8352(3) 1.0518(4) 0.02747(15) Uani 0.0386(10) 4 1 d . . .
C24 C 0.8125(3) 0.9832(4) 0.13217(15) Uani 0.0347(10) 4 1 d . . .
C25 C 0.8871(3) 1.0141(4) 0.08385(16) Uani 0.0443(12) 4 1 d . . .
H1c18 H 0.138697 1.226744 0.123666 Uiso 0.0366 4 1 d . . .
H1c19 H 0.293498 1.074549 0.098698 Uiso 0.0322 4 1 d . . .
H1c15 H 0.264137 0.884485 0.262558 Uiso 0.0294 4 1 d . . .
H1c16 H 0.107761 1.036918 0.28644 Uiso 0.0319 4 1 d . . .
H1c20 H -0.055018 1.250713 0.189307 Uiso 0.0523 4 1 d . . .
H2c20 H -0.036204 1.210739 0.258732 Uiso 0.0523 4 1 d . . .
H3c20 H 0.03834 1.333281 0.231996 Uiso 0.0523 4 1 d . . .
H1c21 H 0.493268 1.175869 0.168444 Uiso 0.0349 4 1 d . . .
H2c21 H 0.483812 1.134155 0.237526 Uiso 0.0349 4 1 d . . .
H3c21 H 0.609646 1.185507 0.213355 Uiso 0.0349 4 1 d . . .
H1c22 H 0.617727 0.903402 0.286602 Uiso 0.0345 4 1 d . . .
H2c22 H 0.705874 0.820412 0.24522 Uiso 0.0345 4 1 d . . .
H3c22 H 0.732816 0.975546 0.259885 Uiso 0.0345 4 1 d . . .
H1c28 H 0.546399 1.020236 0.059456 Uiso 0.0266 4 1 d . . .
H1c26 H 0.887091 1.075939 -0.005407 Uiso 0.0464 4 1 d . . .
H1c24 H 0.849321 0.959303 0.171543 Uiso 0.0417 4 1 d . . .
H1c25 H 0.975103 1.009152 0.089728 Uiso 0.0531 4 1 d . . .
H1c27 H 0.671849 1.080511 -0.020911 Uiso 0.0323 4 1 d . . .
H1c2 H 0.118725 0.794191 0.131022 Uiso 0.0309 4 1 d . . .
H1c3 H -0.013688 0.631171 0.084233 Uiso 0.0381 4 1 d . . .
H1c4 H 0.062213 0.430923 0.041587 Uiso 0.0381 4 1 d . . .
H1c7 H 0.2471 0.283768 0.016453 Uiso 0.0343 4 1 d . . .
H1c8 H 0.455349 0.247482 0.021942 Uiso 0.0333 4 1 d . . .
H1c11 H 0.670943 0.327409 0.060432 Uiso 0.0311 4 1 d . . .
H1c12 H 0.790173 0.498061 0.10955 Uiso 0.0314 4 1 d . . .
H1c13 H 0.696308 0.695492 0.146374 Uiso 0.0282 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 P . . 2.2937(7) ?
Pt1 N . . 2.145(2) ?
Pt1 C1 . . 2.042(2) ?
Pt1 C14 . . 2.013(3) ?
P C21 . . 1.817(3) ?
P C23 . . 1.823(2) ?
P C22 . . 1.815(3) ?
N C13 . . 1.325(3) ?
N C10 . . 1.370(3) ?
C1 C6 . . 1.418(4) ?
C1 C2 . . 1.386(4) ?
C21 H1c21 . . 0.9598 ?
C21 H2c21 . . 0.9607 ?
C21 H3c21 . . 0.96 ?
C6 C10 . . 1.432(3) ?
C6 C5 . . 1.411(4) ?
C28 C27 . . 1.386(4) ?
C28 C23 . . 1.393(3) ?
C28 H1c28 . . 0.9596 ?
C7 C8 . . 1.348(5) ?
C7 C5 . . 1.441(4) ?
C7 H1c7 . . 0.9597 ?
C27 C26 . . 1.384(5) ?
C27 H1c27 . . 0.9596 ?
C13 C12 . . 1.393(4) ?
C13 H1c13 . . 0.9599 ?
C8 C9 . . 1.435(4) ?
C8 H1c8 . . 0.9596 ?
C2 C3 . . 1.406(4) ?
C2 H1c2 . . 0.96 ?
C10 C9 . . 1.408(4) ?
C14 C15 . . 1.404(3) ?
C14 C19 . . 1.391(4) ?
C17 C18 . . 1.380(5) ?
C17 C20 . . 1.512(5) ?
C17 C16 . . 1.376(4) ?
C23 C24 . . 1.388(4) ?
C9 C11 . . 1.406(5) ?
C3 C4 . . 1.374(4) ?
C3 H1c3 . . 0.9604 ?
C5 C4 . . 1.400(5) ?
C18 C19 . . 1.389(4) ?
C18 H1c18 . . 0.96 ?
C12 C11 . . 1.367(4) ?
C12 H1c12 . . 0.9603 ?
C15 C16 . . 1.394(4) ?
C15 H1c15 . . 0.9597 ?
C20 H1c20 . . 0.96 ?
C20 H2c20 . . 0.9601 ?
C20 H3c20 . . 0.9596 ?
C11 H1c11 . . 0.9599 ?
C4 H1c4 . . 0.9602 ?
C16 H1c16 . . 0.9597 ?
C22 H1c22 . . 0.9597 ?
C22 H2c22 . . 0.9601 ?
C22 H3c22 . . 0.9596 ?
C19 H1c19 . . 0.9591 ?
C26 C25 . . 1.378(6) ?
C26 H1c26 . . 0.9606 ?
C24 C25 . . 1.391(5) ?
C24 H1c24 . . 0.9592 ?
C25 H1c25 . . 0.9601 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P Pt1 N . . . 98.66(6) ?
P Pt1 C1 . . . 176.37(7) ?
P Pt1 C14 . . . 90.41(7) ?
N Pt1 C1 . . . 80.37(9) ?
N Pt1 C14 . . . 170.92(9) ?
C1 Pt1 C14 . . . 90.60(10) ?
Pt1 P C21 . . . 116.64(11) ?
Pt1 P C23 . . . 111.52(8) ?
Pt1 P C22 . . . 118.17(10) ?
C21 P C23 . . . 101.08(13) ?
C21 P C22 . . . 101.52(12) ?
C23 P C22 . . . 105.97(12) ?
Pt1 N C13 . . . 129.45(18) ?
Pt1 N C10 . . . 112.30(16) ?
C13 N C10 . . . 118.2(2) ?
Pt1 C1 C6 . . . 113.03(15) ?
Pt1 C1 C2 . . . 131.0(2) ?
C6 C1 C2 . . . 115.9(2) ?
P C21 H1c21 . . . 109.52 ?
P C21 H2c21 . . . 109.47 ?
P C21 H3c21 . . . 109.51 ?
H1c21 C21 H2c21 . . . 109.43 ?
H1c21 C21 H3c21 . . . 109.49 ?
H2c21 C21 H3c21 . . . 109.41 ?
C1 C6 C10 . . . 117.9(2) ?
C1 C6 C5 . . . 123.5(2) ?
C10 C6 C5 . . . 118.6(3) ?
C27 C28 C23 . . . 121.3(2) ?
C27 C28 H1c28 . . . 119.41 ?
C23 C28 H1c28 . . . 119.33 ?
C8 C7 C5 . . . 122.0(3) ?
C8 C7 H1c7 . . . 119 ?
C5 C7 H1c7 . . . 119.03 ?
C28 C27 C26 . . . 119.5(3) ?
C28 C27 H1c27 . . . 120.25 ?
C26 C27 H1c27 . . . 120.27 ?
N C13 C12 . . . 122.9(2) ?
N C13 H1c13 . . . 118.56 ?
C12 C13 H1c13 . . . 118.55 ?
C7 C8 C9 . . . 120.9(3) ?
C7 C8 H1c8 . . . 119.57 ?
C9 C8 H1c8 . . . 119.56 ?
C1 C2 C3 . . . 121.5(3) ?
C1 C2 H1c2 . . . 119.28 ?
C3 C2 H1c2 . . . 119.23 ?
N C10 C6 . . . 116.4(2) ?
N C10 C9 . . . 122.0(2) ?
C6 C10 C9 . . . 121.7(2) ?
Pt1 C14 C15 . . . 122.00(19) ?
Pt1 C14 C19 . . . 122.19(18) ?
C15 C14 C19 . . . 115.8(2) ?
C18 C17 C20 . . . 121.4(3) ?
C18 C17 C16 . . . 117.5(3) ?
C20 C17 C16 . . . 121.1(3) ?
P C23 C28 . . . 116.45(16) ?
P C23 C24 . . . 125.08(17) ?
C28 C23 C24 . . . 118.4(2) ?
C8 C9 C10 . . . 118.1(3) ?
C8 C9 C11 . . . 123.9(3) ?
C10 C9 C11 . . . 118.1(2) ?
C2 C3 C4 . . . 121.5(3) ?
C2 C3 H1c3 . . . 119.29 ?
C4 C3 H1c3 . . . 119.24 ?
C6 C5 C7 . . . 118.8(3) ?
C6 C5 C4 . . . 117.8(3) ?
C7 C5 C4 . . . 123.4(3) ?
C17 C18 C19 . . . 121.3(3) ?
C17 C18 H1c18 . . . 119.37 ?
C19 C18 H1c18 . . . 119.37 ?
C13 C12 C11 . . . 119.9(3) ?
C13 C12 H1c12 . . . 120.06 ?
C11 C12 H1c12 . . . 120.05 ?
C14 C15 C16 . . . 121.5(2) ?
C14 C15 H1c15 . . . 119.24 ?
C16 C15 H1c15 . . . 119.29 ?
C17 C20 H1c20 . . . 109.43 ?
C17 C20 H2c20 . . . 109.46 ?
C17 C20 H3c20 . . . 109.47 ?
H1c20 C20 H2c20 . . . 109.46 ?
H1c20 C20 H3c20 . . . 109.51 ?
H2c20 C20 H3c20 . . . 109.5 ?
C9 C11 C12 . . . 119.0(3) ?
C9 C11 H1c11 . . . 120.47 ?
C12 C11 H1c11 . . . 120.58 ?
C3 C4 C5 . . . 119.8(3) ?
C3 C4 H1c4 . . . 120.12 ?
C5 C4 H1c4 . . . 120.1 ?
C17 C16 C15 . . . 121.6(2) ?
C17 C16 H1c16 . . . 119.22 ?
C15 C16 H1c16 . . . 119.15 ?
P C22 H1c22 . . . 109.44 ?
P C22 H2c22 . . . 109.42 ?
P C22 H3c22 . . . 109.44 ?
H1c22 C22 H2c22 . . . 109.49 ?
H1c22 C22 H3c22 . . . 109.54 ?
H2c22 C22 H3c22 . . . 109.5 ?
C14 C19 C18 . . . 122.3(3) ?
C14 C19 H1c19 . . . 118.88 ?
C18 C19 H1c19 . . . 118.84 ?
C27 C26 C25 . . . 120.1(3) ?
C27 C26 H1c26 . . . 119.95 ?
C25 C26 H1c26 . . . 120 ?
C23 C24 C25 . . . 120.5(2) ?
C23 C24 H1c24 . . . 119.71 ?
C25 C24 H1c24 . . . 119.8 ?
C26 C25 C24 . . . 120.3(3) ?
C26 C25 H1c25 . . . 119.97 ?
C24 C25 H1c25 . . . 119.75 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

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_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1513090'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C33 H28 N1 P1 Pt1'
_chemical_formula_weight         664.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

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

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.8827(3)
_cell_length_b                   11.0853(4)
_cell_length_c                   11.3916(2)
_cell_angle_alpha                95.334(2)
_cell_angle_beta                 100.0756(18)
_cell_angle_gamma                99.549(2)
_cell_volume                     1323.75(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    12126
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      32.12
_cell_measurement_temperature    122.99(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             652

_exptl_absorpt_coefficient_mu    5.383
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.079
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.718
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      122.99
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9702
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            14350
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             5357
_reflns_number_gt                5053
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_gt          0.0449
_refine_ls_R_factor_all          0.0208
_refine_ls_wR_factor_ref         0.0459
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_goodness_of_fit_gt    1.34
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         5357
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_number_constraints    112
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pt -1.7033 8.3905 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip in Jana2006 Version 12/03/2018'
_computing_structure_refinement  'Jana2006 Version 12/03/2018'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Jana2006 Version 12/03/2018'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.243984(8) 0.373855(8) 0.225097(7) Uani 0.01424(4) 2 1 d . . .
P1 P 0.21736(6) 0.53818(6) 0.35114(6) Uani 0.01443(19) 2 1 d . . .
N N 0.4250(2) 0.4363(2) 0.18148(19) Uani 0.0171(7) 2 1 d . . .
C1 C 0.2586(2) 0.2213(2) 0.1152(2) Uani 0.0177(8) 2 1 d . . .
C13 C 0.5083(2) 0.5408(2) 0.2207(2) Uani 0.0202(8) 2 1 d . . .
C40 C 0.3507(2) 0.6646(2) 0.4114(2) Uani 0.0157(7) 2 1 d . . .
C23 C -0.1454(3) 0.1594(3) 0.3241(2) Uani 0.0248(9) 2 1 d . . .
C26 C -0.2636(3) 0.0940(3) 0.3599(3) Uani 0.0383(11) 2 1 d . . .
C54 C -0.0425(3) 0.7661(3) 0.3039(3) Uani 0.0240(9) 2 1 d . . .
C44 C 0.4764(2) 0.8606(2) 0.3952(2) Uani 0.0230(9) 2 1 d . . .
C22 C -0.1502(3) 0.2534(3) 0.2515(2) Uani 0.0232(9) 2 1 d . . .
C24 C -0.0278(3) 0.1295(3) 0.3629(2) Uani 0.0255(9) 2 1 d . . .
C43 C 0.5659(3) 0.8469(3) 0.4932(3) Uani 0.0273(9) 2 1 d . . .
C52 C -0.0170(3) 0.6875(3) 0.1082(2) Uani 0.0233(9) 2 1 d . . .
C4 C 0.3124(3) 0.0345(3) -0.0459(2) Uani 0.0283(10) 2 1 d . . .
C53 C -0.0712(3) 0.7622(3) 0.1800(3) Uani 0.0258(9) 2 1 d . . .
C3 C 0.2052(3) 0.0163(3) 0.0024(3) Uani 0.0281(9) 2 1 d . . .
C8 C 0.6000(3) 0.2786(3) -0.0198(3) Uani 0.0286(10) 2 1 d . . .
C45 C 0.3689(2) 0.7710(2) 0.3551(2) Uani 0.0191(8) 2 1 d . . .
C12 C 0.6251(3) 0.5675(3) 0.1870(2) Uani 0.0236(9) 2 1 d . . .
C11 C 0.6588(3) 0.4835(3) 0.1075(3) Uani 0.0258(9) 2 1 d . . .
C41 C 0.4409(2) 0.6517(2) 0.5100(2) Uani 0.0211(8) 2 1 d . . .
C21 C -0.0409(2) 0.3144(2) 0.2193(2) Uani 0.0187(8) 2 1 d . . .
C50 C 0.0981(2) 0.6218(2) 0.2851(2) Uani 0.0160(7) 2 1 d . . .
C7 C 0.5158(3) 0.1719(3) -0.0567(2) Uani 0.0292(10) 2 1 d . . .
C55 C 0.0425(2) 0.6968(2) 0.3568(2) Uani 0.0198(8) 2 1 d . . .
C20 C 0.0796(2) 0.2868(2) 0.2597(2) Uani 0.0179(8) 2 1 d . . .
C51 C 0.0671(2) 0.6180(2) 0.1613(2) Uani 0.0195(8) 2 1 d . . .
C25 C 0.0808(3) 0.1909(2) 0.3321(2) Uani 0.0243(9) 2 1 d . . .
C30 C 0.1691(2) 0.4917(2) 0.4877(2) Uani 0.0199(8) 2 1 d . . .
C2 C 0.1777(3) 0.1082(2) 0.0819(2) Uani 0.0232(9) 2 1 d . . .
C42 C 0.5477(3) 0.7423(3) 0.5503(3) Uani 0.0274(9) 2 1 d . . .
C6 C 0.3705(2) 0.2383(2) 0.0671(2) Uani 0.0197(8) 2 1 d . . .
C5 C 0.3994(3) 0.1471(3) -0.0134(2) Uani 0.0234(9) 2 1 d . . .
C9 C 0.5750(3) 0.3726(3) 0.0637(2) Uani 0.0225(9) 2 1 d . . .
C10 C 0.4587(2) 0.3509(2) 0.1041(2) Uani 0.0183(8) 2 1 d . . .
H1c2 H 0.101367 0.092316 0.113818 Uiso 0.0278 2 1 d . . .
H1c3 H 0.147324 -0.061233 -0.018649 Uiso 0.0337 2 1 d . . .
H1c4 H 0.32828 -0.028929 -0.101503 Uiso 0.034 2 1 d . . .
H1c7 H 0.534626 0.11111 -0.113255 Uiso 0.0351 2 1 d . . .
H1c8 H 0.677569 0.291815 -0.049918 Uiso 0.0343 2 1 d . . .
H1c11 H 0.739057 0.501 0.082526 Uiso 0.0309 2 1 d . . .
H1c12 H 0.681903 0.643957 0.218676 Uiso 0.0283 2 1 d . . .
H1c13 H 0.48616 0.600913 0.275587 Uiso 0.0242 2 1 d . . .
H1c21 H -0.048188 0.377638 0.167733 Uiso 0.0225 2 1 d . . .
H1c22 H -0.230315 0.276592 0.223014 Uiso 0.0278 2 1 d . . .
H1c26 H -0.336046 0.124221 0.321255 Uiso 0.0459 2 1 d . . .
H2c26 H -0.274375 0.006978 0.335811 Uiso 0.0459 2 1 d . . .
H3c26 H -0.255567 0.109169 0.445528 Uiso 0.0459 2 1 d . . .
H1c24 H -0.021576 0.064407 0.412453 Uiso 0.0306 2 1 d . . .
H1c25 H 0.160378 0.167181 0.361401 Uiso 0.0291 2 1 d . . .
H1c30 H 0.227933 0.445168 0.526167 Uiso 0.0239 2 1 d . . .
H2c30 H 0.168245 0.563689 0.541173 Uiso 0.0239 2 1 d . . .
H3c30 H 0.085582 0.441723 0.467924 Uiso 0.0239 2 1 d . . .
H1c41 H 0.428847 0.579569 0.550312 Uiso 0.0254 2 1 d . . .
H1c42 H 0.609567 0.732689 0.618228 Uiso 0.0329 2 1 d . . .
H1c43 H 0.640226 0.909558 0.521315 Uiso 0.0328 2 1 d . . .
H1c44 H 0.48907 0.932776 0.355019 Uiso 0.0276 2 1 d . . .
H1c45 H 0.306395 0.78192 0.288167 Uiso 0.0229 2 1 d . . .
H1c54 H -0.081591 0.816861 0.353547 Uiso 0.0287 2 1 d . . .
H1c53 H -0.128617 0.811439 0.144087 Uiso 0.031 2 1 d . . .
H1c55 H 0.062753 0.700698 0.442696 Uiso 0.0237 2 1 d . . .
H1c51 H 0.104568 0.566047 0.11124 Uiso 0.0234 2 1 d . . .
H1c52 H -0.037417 0.683759 0.022352 Uiso 0.028 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 P1 . . 2.3018(7) ?
Pt1 N . . 2.135(2) ?
Pt1 C1 . . 2.054(2) ?
Pt1 C20 . . 2.008(2) ?
P1 C40 . . 1.827(2) ?
P1 C50 . . 1.816(2) ?
P1 C30 . . 1.818(2) ?
N C13 . . 1.333(3) ?
N C10 . . 1.372(3) ?
C1 C2 . . 1.385(3) ?
C1 C6 . . 1.413(3) ?
C13 C12 . . 1.385(4) ?
C13 H1c13 . . 0.96 ?
C40 C45 . . 1.396(3) ?
C40 C41 . . 1.392(3) ?
C23 C26 . . 1.509(5) ?
C23 C22 . . 1.391(4) ?
C23 C24 . . 1.383(5) ?
C26 H1c26 . . 0.9598 ?
C26 H2c26 . . 0.96 ?
C26 H3c26 . . 0.9603 ?
C54 C53 . . 1.386(5) ?
C54 C55 . . 1.391(4) ?
C54 H1c54 . . 0.9602 ?
C44 C43 . . 1.385(4) ?
C44 C45 . . 1.381(3) ?
C44 H1c44 . . 0.9603 ?
C22 C21 . . 1.392(4) ?
C22 H1c22 . . 0.9604 ?
C24 C25 . . 1.380(4) ?
C24 H1c24 . . 0.9605 ?
C43 C42 . . 1.384(5) ?
C43 H1c43 . . 0.9596 ?
C52 C53 . . 1.380(5) ?
C52 C51 . . 1.388(4) ?
C52 H1c52 . . 0.9596 ?
C4 C3 . . 1.368(5) ?
C4 C5 . . 1.411(4) ?
C4 H1c4 . . 0.9598 ?
C53 H1c53 . . 0.9597 ?
C3 C2 . . 1.404(4) ?
C3 H1c3 . . 0.9603 ?
C8 C7 . . 1.352(4) ?
C8 C9 . . 1.438(5) ?
C8 H1c8 . . 0.9599 ?
C45 H1c45 . . 0.9601 ?
C12 C11 . . 1.376(5) ?
C12 H1c12 . . 0.9602 ?
C11 C9 . . 1.395(4) ?
C11 H1c11 . . 0.9604 ?
C41 C42 . . 1.382(3) ?
C41 H1c41 . . 0.9602 ?
C21 C20 . . 1.405(3) ?
C21 H1c21 . . 0.9599 ?
C50 C55 . . 1.392(3) ?
C50 C51 . . 1.386(3) ?
C7 C5 . . 1.432(5) ?
C7 H1c7 . . 0.9604 ?
C55 H1c55 . . 0.9599 ?
C20 C25 . . 1.405(3) ?
C51 H1c51 . . 0.9599 ?
C25 H1c25 . . 0.9598 ?
C30 H1c30 . . 0.9599 ?
C30 H2c30 . . 0.9602 ?
C30 H3c30 . . 0.9601 ?
C2 H1c2 . . 0.9604 ?
C42 H1c42 . . 0.9593 ?
C6 C5 . . 1.413(4) ?
C6 C10 . . 1.421(3) ?
C9 C10 . . 1.412(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Pt1 N . . . 103.09(6) ?
P1 Pt1 C1 . . . 176.67(6) ?
P1 Pt1 C20 . . . 85.63(7) ?
N Pt1 C1 . . . 80.20(8) ?
N Pt1 C20 . . . 170.44(9) ?
C1 Pt1 C20 . . . 91.05(9) ?
Pt1 P1 C40 . . . 120.17(8) ?
Pt1 P1 C50 . . . 114.19(7) ?
Pt1 P1 C30 . . . 112.43(8) ?
C40 P1 C50 . . . 101.06(10) ?
C40 P1 C30 . . . 101.67(10) ?
C50 P1 C30 . . . 105.50(11) ?
Pt1 N C13 . . . 130.08(18) ?
Pt1 N C10 . . . 112.50(14) ?
C13 N C10 . . . 117.4(2) ?
Pt1 C1 C2 . . . 130.6(2) ?
Pt1 C1 C6 . . . 112.61(14) ?
C2 C1 C6 . . . 116.7(2) ?
N C13 C12 . . . 123.8(2) ?
N C13 H1c13 . . . 118.14 ?
C12 C13 H1c13 . . . 118.11 ?
P1 C40 C45 . . . 121.09(16) ?
P1 C40 C41 . . . 119.73(17) ?
C45 C40 C41 . . . 119.02(18) ?
C26 C23 C22 . . . 121.2(3) ?
C26 C23 C24 . . . 121.6(3) ?
C22 C23 C24 . . . 117.2(3) ?
C23 C26 H1c26 . . . 109.5 ?
C23 C26 H2c26 . . . 109.48 ?
C23 C26 H3c26 . . . 109.45 ?
H1c26 C26 H2c26 . . . 109.49 ?
H1c26 C26 H3c26 . . . 109.46 ?
H2c26 C26 H3c26 . . . 109.44 ?
C53 C54 C55 . . . 120.4(3) ?
C53 C54 H1c54 . . . 119.81 ?
C55 C54 H1c54 . . . 119.77 ?
C43 C44 C45 . . . 120.3(2) ?
C43 C44 H1c44 . . . 119.87 ?
C45 C44 H1c44 . . . 119.84 ?
C23 C22 C21 . . . 121.2(3) ?
C23 C22 H1c22 . . . 119.44 ?
C21 C22 H1c22 . . . 119.4 ?
C23 C24 C25 . . . 121.6(3) ?
C23 C24 H1c24 . . . 119.18 ?
C25 C24 H1c24 . . . 119.21 ?
C44 C43 C42 . . . 119.7(3) ?
C44 C43 H1c43 . . . 120.17 ?
C42 C43 H1c43 . . . 120.16 ?
C53 C52 C51 . . . 119.4(2) ?
C53 C52 H1c52 . . . 120.3 ?
C51 C52 H1c52 . . . 120.29 ?
C3 C4 C5 . . . 119.5(3) ?
C3 C4 H1c4 . . . 120.19 ?
C5 C4 H1c4 . . . 120.26 ?
C54 C53 C52 . . . 120.0(3) ?
C54 C53 H1c53 . . . 120.05 ?
C52 C53 H1c53 . . . 119.96 ?
C4 C3 C2 . . . 121.6(3) ?
C4 C3 H1c3 . . . 119.15 ?
C2 C3 H1c3 . . . 119.21 ?
C7 C8 C9 . . . 121.0(3) ?
C7 C8 H1c8 . . . 119.52 ?
C9 C8 H1c8 . . . 119.51 ?
C40 C45 C44 . . . 120.3(2) ?
C40 C45 H1c45 . . . 119.85 ?
C44 C45 H1c45 . . . 119.84 ?
C13 C12 C11 . . . 119.4(3) ?
C13 C12 H1c12 . . . 120.29 ?
C11 C12 H1c12 . . . 120.36 ?
C12 C11 C9 . . . 119.2(3) ?
C12 C11 H1c11 . . . 120.39 ?
C9 C11 H1c11 . . . 120.44 ?
C40 C41 C42 . . . 120.3(2) ?
C40 C41 H1c41 . . . 119.85 ?
C42 C41 H1c41 . . . 119.83 ?
C22 C21 C20 . . . 122.3(2) ?
C22 C21 H1c21 . . . 118.79 ?
C20 C21 H1c21 . . . 118.86 ?
P1 C50 C55 . . . 121.14(17) ?
P1 C50 C51 . . . 119.94(18) ?
C55 C50 C51 . . . 118.8(2) ?
C8 C7 C5 . . . 121.7(3) ?
C8 C7 H1c7 . . . 119.15 ?
C5 C7 H1c7 . . . 119.16 ?
C54 C55 C50 . . . 120.0(2) ?
C54 C55 H1c55 . . . 120 ?
C50 C55 H1c55 . . . 120.04 ?
Pt1 C20 C21 . . . 125.65(17) ?
Pt1 C20 C25 . . . 119.39(19) ?
C21 C20 C25 . . . 114.9(2) ?
C52 C51 C50 . . . 121.4(2) ?
C52 C51 H1c51 . . . 119.3 ?
C50 C51 H1c51 . . . 119.27 ?
C24 C25 C20 . . . 122.7(3) ?
C24 C25 H1c25 . . . 118.67 ?
C20 C25 H1c25 . . . 118.66 ?
P1 C30 H1c30 . . . 109.5 ?
P1 C30 H2c30 . . . 109.48 ?
P1 C30 H3c30 . . . 109.49 ?
H1c30 C30 H2c30 . . . 109.46 ?
H1c30 C30 H3c30 . . . 109.47 ?
H2c30 C30 H3c30 . . . 109.44 ?
C1 C2 C3 . . . 121.3(3) ?
C1 C2 H1c2 . . . 119.38 ?
C3 C2 H1c2 . . . 119.36 ?
C43 C42 C41 . . . 120.4(3) ?
C43 C42 H1c42 . . . 119.78 ?
C41 C42 H1c42 . . . 119.85 ?
C1 C6 C5 . . . 122.7(2) ?
C1 C6 C10 . . . 118.2(2) ?
C5 C6 C10 . . . 119.0(2) ?
C4 C5 C7 . . . 123.0(3) ?
C4 C5 C6 . . . 118.0(3) ?
C7 C5 C6 . . . 118.9(2) ?
C8 C9 C11 . . . 123.9(3) ?
C8 C9 C10 . . . 117.9(2) ?
C11 C9 C10 . . . 118.2(3) ?
N C10 C6 . . . 116.4(2) ?
N C10 C9 . . . 122.1(2) ?
C6 C10 C9 . . . 121.5(2) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

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_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C13 H1c13 C40 . . . 0.96 2.45 3.328(3) 151.82 ?


