# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_dma_71
_database_code_depnum_ccdc_archive 'CCDC 1578994'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H11 Cl4 N5'
_chemical_formula_sum            'C14 H11 Cl4 N5'
_chemical_formula_weight         391.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   25.6410(8)
_cell_length_b                   8.0045(2)
_cell_length_c                   7.8006(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.534(3)
_cell_angle_gamma                90.00
_cell_volume                     1583.29(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4996
_cell_measurement_theta_min      3.4610
_cell_measurement_theta_max      75.1120

_exptl_crystal_description       
;
'Wed Mar 27 13:05:57 2013'
;
_exptl_crystal_colour            
;
'Wed Mar 27 13:05:57 2013'
;
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    6.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Wed Mar 27 13:05:57 2013'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6766
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         75.25
_reflns_number_total             3024
_reflns_number_gt                2669
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
'Wed Mar 27 13:05:57 2013'
;
_computing_cell_refinement       
;
'Wed Mar 27 13:05:57 2013'
;
_computing_data_reduction        
;
'Wed Mar 27 13:05:57 2013'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0467P)²+0.6012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3024
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.23311(7) 0.3879(3) 0.4206(2) 0.0154(4) Uani 1 1 d . . .
H1A H 0.2298(11) 0.312(4) 0.495(4) 0.020(7) Uiso 1 1 d . . .
H1B H 0.2062(12) 0.442(4) 0.372(4) 0.026(8) Uiso 1 1 d . . .
C1 C 0.26667(8) 0.3551(3) 0.3068(3) 0.0121(4) Uani 1 1 d . . .
N2 N 0.27080(7) 0.4422(2) 0.1666(2) 0.0136(4) Uani 1 1 d . . .
C2 C 0.23493(8) 0.5719(3) 0.1166(3) 0.0126(4) Uani 1 1 d . . .
N3 N 0.25455(8) 0.6814(3) 0.0070(3) 0.0168(4) Uani 1 1 d . . .
H3A H 0.2372(13) 0.775(5) -0.013(5) 0.032(8) Uiso 1 1 d . . .
H3B H 0.2880(13) 0.685(4) 0.009(4) 0.024(7) Uiso 1 1 d . . .
N4 N 0.18812(7) 0.5751(2) 0.1580(2) 0.0154(4) Uani 1 1 d . . .
C3 C 0.15176(8) 0.7030(3) 0.0977(3) 0.0143(4) Uani 1 1 d . . .
C4 C 0.10274(8) 0.6540(3) 0.0078(3) 0.0158(4) Uani 1 1 d . . .
H4 H 0.0955 0.5419 -0.0164 0.019 Uiso 1 1 calc R . .
C5 C 0.06541(8) 0.7751(3) -0.0443(3) 0.0162(4) Uani 1 1 d . . .
Cl1 Cl 0.00426(2) 0.71445(7) -0.15406(8) 0.02331(15) Uani 1 1 d . . .
C6 C 0.07400(8) 0.9439(3) -0.0099(3) 0.0157(4) Uani 1 1 d . . .
H6 H 0.0485 1.0237 -0.0478 0.019 Uiso 1 1 calc R . .
C7 C 0.12226(8) 0.9877(3) 0.0833(3) 0.0144(4) Uani 1 1 d . . .
Cl2 Cl 0.13452(2) 1.19711(7) 0.13743(7) 0.01926(14) Uani 1 1 d . . .
C8 C 0.16132(8) 0.8708(3) 0.1381(3) 0.0142(4) Uani 1 1 d . . .
H8 H 0.1933 0.9042 0.2007 0.017 Uiso 1 1 calc R . .
N5 N 0.29862(7) 0.2203(2) 0.3478(2) 0.0132(4) Uani 1 1 d . . .
H5A H 0.2921(11) 0.174(4) 0.432(4) 0.022(7) Uiso 1 1 d . . .
C9 C 0.34114(8) 0.1695(3) 0.2638(3) 0.0126(4) Uani 1 1 d . . .
C10 C 0.37932(8) 0.2821(3) 0.2250(3) 0.0133(4) Uani 1 1 d . . .
H10 H 0.3764 0.3955 0.2476 0.016 Uiso 1 1 calc R . .
C11 C 0.42154(8) 0.2212(3) 0.1520(3) 0.0147(4) Uani 1 1 d . . .
Cl3 Cl 0.47005(2) 0.35852(7) 0.10737(7) 0.02153(14) Uani 1 1 d . . .
C12 C 0.42736(8) 0.0527(3) 0.1168(3) 0.0151(4) Uani 1 1 d . . .
H12 H 0.4561 0.0138 0.0685 0.018 Uiso 1 1 calc R . .
C13 C 0.38878(8) -0.0548(3) 0.1565(3) 0.0150(4) Uani 1 1 d . . .
Cl4 Cl 0.39498(2) -0.26659(7) 0.11336(8) 0.02269(14) Uani 1 1 d . . .
C14 C 0.34581(8) 0.0000(3) 0.2297(3) 0.0142(4) Uani 1 1 d . . .
H14 H 0.3205 -0.0754 0.2557 0.017 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.350(3) . ?
C1 N2 1.314(3) . ?
C1 N5 1.364(3) . ?
N2 C2 1.403(3) . ?
C2 N4 1.289(3) . ?
C2 N3 1.372(3) . ?
N4 C3 1.417(3) . ?
C3 C8 1.393(3) . ?
C3 C4 1.402(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.388(3) . ?
C5 Cl1 1.740(2) . ?
C6 C7 1.384(3) . ?
C7 C8 1.391(3) . ?
C7 Cl2 1.745(2) . ?
N5 C9 1.413(3) . ?
C9 C14 1.391(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.388(3) . ?
C11 Cl3 1.733(2) . ?
C12 C13 1.380(3) . ?
C13 C14 1.385(3) . ?
C13 Cl4 1.741(2) . ?

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
N2 C1 N1 125.6(2) . . ?
N2 C1 N5 119.65(19) . . ?
N1 C1 N5 114.76(19) . . ?
C1 N2 C2 119.54(18) . . ?
N4 C2 N3 125.78(19) . . ?
N4 C2 N2 122.80(19) . . ?
N3 C2 N2 111.12(18) . . ?
C2 N4 C3 121.52(19) . . ?
C8 C3 C4 119.83(19) . . ?
C8 C3 N4 122.46(19) . . ?
C4 C3 N4 117.4(2) . . ?
C5 C4 C3 118.8(2) . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 Cl1 118.91(18) . . ?
C6 C5 Cl1 118.17(17) . . ?
C7 C6 C5 116.89(19) . . ?
C6 C7 C8 122.5(2) . . ?
C6 C7 Cl2 119.04(17) . . ?
C8 C7 Cl2 118.44(16) . . ?
C7 C8 C3 119.0(2) . . ?
C1 N5 C9 126.68(19) . . ?
C14 C9 C10 120.3(2) . . ?
C14 C9 N5 117.63(19) . . ?
C10 C9 N5 121.9(2) . . ?
C11 C10 C9 118.5(2) . . ?
C10 C11 C12 122.5(2) . . ?
C10 C11 Cl3 119.16(17) . . ?
C12 C11 Cl3 118.36(17) . . ?
C13 C12 C11 117.3(2) . . ?
C12 C13 C14 122.4(2) . . ?
C12 C13 Cl4 118.33(17) . . ?
C14 C13 Cl4 119.28(17) . . ?
C13 C14 C9 118.9(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B N4 0.85(3) 1.98(3) 2.659(3) 136(3) .
N1 H1A N2 0.86(3) 2.57(3) 3.324(3) 148(2) 4_566
N5 H5A N2 0.79(3) 2.19(3) 2.986(3) 176(3) 4_566
N1 H1A Cl2 0.86(3) 2.83(3) 3.3141(19) 117(2) 4_576
N3 H3B Cl4 0.85(3) 2.77(3) 3.597(2) 163(3) 1_565

_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        68.50
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1578998'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H52 N8 O2 Pd'
_chemical_formula_weight         771.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   27.8757(8)
_cell_length_b                   15.985(5)
_cell_length_c                   8.7370(3)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3893.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(1)
_cell_measurement_reflns_used    12539
_cell_measurement_theta_min      4.1390
_cell_measurement_theta_max      75.9970

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4091
_exptl_crystal_size_mid          0.2405
_exptl_crystal_size_min          0.1819
_exptl_absorpt_coefficient_mu    4.185
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.47740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            16783
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.171
_diffrn_reflns_theta_max         76.343
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7804
_reflns_number_gt                7511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_max     0.913
_reflns_Friedel_fraction_full    0.959

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+8.3649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2855 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7804
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1527
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N6B N 0.8180(2) 0.8441(4) 0.7097(8) 0.0322(16) Uani 0.53(8) 1 d . . P A 1
C33B C 0.7727(3) 0.8344(5) 0.4467(9) 0.0415(19) Uani 0.53(8) 1 d . . P A 1
C33A C 0.8180(2) 0.8441(4) 0.7097(8) 0.0322(16) Uani 0.47(8) 1 d . . P A 2
N6A N 0.7727(3) 0.8344(5) 0.4467(9) 0.0415(19) Uani 0.47(8) 1 d . . P A 2
Pd1 Pd 0.82271(2) 0.91731(3) 0.52048(6) 0.02806(15) Uani 1 1 d . . . . .
N4 N 0.9344(2) 1.0915(4) 0.6011(7) 0.0341(13) Uani 1 1 d . . . . .
H4A H 0.9396 1.0710 0.6930 0.041 Uiso 1 1 calc R U . . .
N5 N 0.8399(2) 1.0966(4) 0.1661(7) 0.0346(14) Uani 1 1 d . . . . .
H5A H 0.8164 1.0757 0.1109 0.042 Uiso 1 1 calc R U . . .
N2 N 0.8839(2) 1.0895(4) 0.3906(6) 0.0305(12) Uani 1 1 d . . . . .
C3 C 0.9678(3) 1.1532(4) 0.5549(7) 0.0296(14) Uani 1 1 d . . . . .
C13 C 0.8637(3) 1.1669(5) 0.1055(9) 0.0311(15) Uani 1 1 d . . . . .
N1 N 0.8732(2) 0.9967(4) 0.6016(7) 0.0334(13) Uani 1 1 d . . . . .
H1 H 0.8815 0.9896 0.6979 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8787(3) 1.1654(5) -0.0470(8) 0.0313(15) Uani 1 1 d . . . . .
H18 H 0.8746 1.1160 -0.1060 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0484(3) 1.2075(5) 0.5837(9) 0.0366(17) Uani 1 1 d . . . . .
H5 H 1.0793 1.2027 0.6285 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9062(3) 1.3091(5) -0.0316(11) 0.0395(18) Uani 1 1 d . . . . .
C14 C 0.8696(3) 1.2403(5) 0.1876(9) 0.0359(17) Uani 1 1 d . . . . .
H14 H 0.8589 1.2433 0.2908 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9573(3) 1.2197(5) 0.4601(9) 0.0345(15) Uani 1 1 d . . . . .
H8 H 0.9261 1.2251 0.4176 0.041 Uiso 1 1 calc R U . . .
C1 C 0.8953(3) 1.0579(4) 0.5280(8) 0.0280(13) Uani 1 1 d . . . . .
C15 C 0.8909(3) 1.3092(5) 0.1202(10) 0.0392(18) Uani 1 1 d . . . . .
H15 H 0.8952 1.3585 0.1796 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8996(3) 1.2351(5) -0.1127(9) 0.0350(16) Uani 1 1 d . . . . .
H17 H 0.9098 1.2324 -0.2163 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8496(3) 1.0566(4) 0.3040(8) 0.0282(14) Uani 1 1 d . . . . .
N3 N 0.8233(3) 0.9895(4) 0.3315(7) 0.0347(13) Uani 1 1 d . . . . .
H3 H 0.8036 0.9744 0.2580 0.042 Uiso 1 1 calc R U . . .
C6 C 1.0388(3) 1.2750(4) 0.4868(8) 0.0309(14) Uani 1 1 d . . . . .
C28 C 0.7851(3) 0.7797(5) 0.6995(10) 0.0376(18) Uani 1 1 d . . . . .
C4 C 1.0141(3) 1.1474(5) 0.6163(8) 0.0336(16) Uani 1 1 d . . . . .
H4 H 1.0221 1.1017 0.6811 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7777(3) 0.7262(7) 0.8237(12) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.7553 0.6816 0.8157 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7599(3) 0.7750(6) 0.5527(10) 0.0414(19) Uani 1 1 d . . . . .
C7 C 0.9926(3) 1.2790(5) 0.4264(9) 0.0372(16) Uani 1 1 d . . . . .
H7 H 0.9848 1.3239 0.3597 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8350(3) 0.8027(8) 0.9701(13) 0.060(3) Uani 1 1 d . . . . .
H32 H 0.8517 0.8119 1.0633 0.072 Uiso 1 1 calc R U . . .
C26 C 0.7243(3) 0.7183(7) 0.5199(13) 0.055(2) Uani 1 1 d . . . . .
H24 H 0.7161 0.6767 0.5932 0.066 Uiso 1 1 calc R U . . .
C9 C 1.0774(3) 1.3394(6) 0.4514(10) 0.0410(18) Uani 1 1 d . . . . .
C32 C 0.8425(3) 0.8538(6) 0.8458(10) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.8655 0.8975 0.8540 0.053 Uiso 1 1 calc R U . A 1
C24 C 0.7140(4) 0.7792(9) 0.2745(13) 0.067(3) Uani 1 1 d . . . . .
H26 H 0.6988 0.7807 0.1772 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7498(3) 0.8349(7) 0.3087(11) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.7589 0.8751 0.2342 0.064 Uiso 1 1 calc R U . A 1
C11 C 1.1066(4) 1.3590(7) 0.5943(15) 0.063(3) Uani 1 1 d . . . . .
H11A H 1.1292 1.4045 0.5721 0.095 Uiso 1 1 calc R U . . .
H11B H 1.1245 1.3091 0.6256 0.095 Uiso 1 1 calc R U . . .
H11C H 1.0851 1.3761 0.6772 0.095 Uiso 1 1 calc R U . . .
C19 C 0.9294(5) 1.3836(6) -0.1098(13) 0.066(3) Uani 1 1 d . . . . .
C10 C 1.1115(5) 1.3032(9) 0.3317(18) 0.084(5) Uani 1 1 d . . . . .
H10A H 1.0954 1.3014 0.2321 0.126 Uiso 1 1 calc R U . . .
H10B H 1.1208 1.2464 0.3617 0.126 Uiso 1 1 calc R U . . .
H10C H 1.1402 1.3384 0.3245 0.126 Uiso 1 1 calc R U . . .
C25 C 0.7001(4) 0.7209(9) 0.3820(13) 0.069(4) Uani 1 1 d . . . . .
H25 H 0.6745 0.6832 0.3617 0.083 Uiso 1 1 calc R U . . .
C12 C 1.0559(4) 1.4219(7) 0.3966(15) 0.067(3) Uani 1 1 d . . . . .
H12A H 1.0384 1.4127 0.3008 0.100 Uiso 1 1 calc R U . . .
H12B H 1.0817 1.4625 0.3794 0.100 Uiso 1 1 calc R U . . .
H12C H 1.0338 1.4435 0.4744 0.100 Uiso 1 1 calc R U . . .
C22 C 0.9295(7) 1.4604(7) -0.0056(17) 0.105(6) Uani 1 1 d . . . . .
H22A H 0.8964 1.4779 0.0142 0.157 Uiso 1 1 calc R U . . .
H22B H 0.9469 1.5060 -0.0556 0.157 Uiso 1 1 calc R U . . .
H22C H 0.9452 1.4464 0.0914 0.157 Uiso 1 1 calc R U . . .
C30 C 0.8026(4) 0.7380(8) 0.9564(12) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.7975 0.7012 1.0403 0.074 Uiso 1 1 calc R U . . .
C21 C 0.9013(7) 1.4048(8) -0.2548(15) 0.093(5) Uani 1 1 d . . . . .
H21A H 0.8983 1.3547 -0.3185 0.139 Uiso 1 1 calc R U . . .
H21B H 0.9183 1.4484 -0.3120 0.139 Uiso 1 1 calc R U . . .
H21C H 0.8693 1.4250 -0.2268 0.139 Uiso 1 1 calc R U . . .
C20 C 0.9809(5) 1.3616(8) -0.1542(14) 0.076(4) Uani 1 1 d . . . . .
H20A H 0.9988 1.3452 -0.0625 0.114 Uiso 1 1 calc R U . . .
H20B H 0.9962 1.4104 -0.2012 0.114 Uiso 1 1 calc R U . . .
H20C H 0.9806 1.3152 -0.2274 0.114 Uiso 1 1 calc R U . . .
O2 O 0.7658(5) 0.9966(9) 0.0239(15) 0.130(5) Uani 1 1 d . . . . .
N8 N 0.7247(3) 0.9895(6) -0.1950(9) 0.0484(18) Uani 1 1 d . . . . .
C37 C 0.7347(6) 0.9557(13) -0.0671(19) 0.098(5) Uani 1 1 d . . . . .
H37 H 0.7209 0.9039 -0.0372 0.118 Uiso 1 1 calc R U . . .
C38 C 0.6963(4) 0.9521(10) -0.3143(16) 0.074(4) Uani 1 1 d . . . . .
H38A H 0.6924 0.8922 -0.2937 0.111 Uiso 1 1 calc R U . . .
H38B H 0.7124 0.9597 -0.4130 0.111 Uiso 1 1 calc R U . . .
H38C H 0.6647 0.9789 -0.3176 0.111 Uiso 1 1 calc R U . . .
C39 C 0.7479(5) 1.0673(9) -0.2435(17) 0.078(4) Uani 1 1 d . . . . .
H39A H 0.7602 1.0970 -0.1536 0.117 Uiso 1 1 calc R U . . .
H39B H 0.7245 1.1027 -0.2967 0.117 Uiso 1 1 calc R U . . .
H39C H 0.7745 1.0542 -0.3128 0.117 Uiso 1 1 calc R U . . .
O1 O 0.9418(2) 0.9853(3) 0.8790(6) 0.0332(11) Uani 1 1 d . . . . .
C34 C 0.9420(2) 0.9835(4) 1.0180(9) 0.0284(13) Uani 1 1 d . . . . .
H34 H 0.9313 1.0319 1.0708 0.034 Uiso 1 1 calc R U . . .
N7 N 0.9562(2) 0.9186(5) 1.1012(6) 0.0380(15) Uani 1 1 d . . . . .
C35 C 0.9745(3) 0.8432(5) 1.0323(10) 0.0413(18) Uani 1 1 d . . . . .
H35A H 0.9478 0.8107 0.9902 0.062 Uiso 1 1 calc R U . . .
H35B H 0.9912 0.8100 1.1100 0.062 Uiso 1 1 calc R U . . .
H35C H 0.9969 0.8577 0.9500 0.062 Uiso 1 1 calc R U . . .
C36 C 0.9532(6) 0.9192(9) 1.2678(11) 0.098(6) Uani 1 1 d . . . . .
H36A H 0.9453 0.9757 1.3032 0.147 Uiso 1 1 calc R U . . .
H36B H 0.9841 0.9021 1.3112 0.147 Uiso 1 1 calc R U . . .
H36C H 0.9282 0.8801 1.3010 0.147 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N6B C32 1.380(11) . ?
N6B C28 1.383(11) . ?
N6B Pd1 2.030(6) . ?
C33B C23 1.364(13) . ?
C33B C27 1.374(12) . ?
C33B Pd1 2.029(8) . ?
C33A C32 1.380(11) . ?
C33A C28 1.383(11) . ?
C33A Pd1 2.030(6) . ?
N6A C23 1.364(13) . ?
N6A C27 1.374(12) . ?
N6A Pd1 2.029(8) . ?
Pd1 N3 2.014(6) . ?
Pd1 N1 2.023(7) . ?
N4 C1 1.373(10) . ?
N4 C3 1.415(10) . ?
N5 C2 1.391(9) . ?
N5 C13 1.409(10) . ?
N2 C2 1.328(10) . ?
N2 C1 1.340(9) . ?
C3 C8 1.378(10) . ?
C3 C4 1.401(11) . ?
C13 C14 1.384(12) . ?
C13 C18 1.397(10) . ?
N1 C1 1.323(9) . ?
C18 C17 1.383(11) . ?
C5 C4 1.385(12) . ?
C5 C6 1.398(11) . ?
C16 C17 1.391(11) . ?
C16 C15 1.393(12) . ?
C16 C19 1.518(12) . ?
C14 C15 1.384(12) . ?
C8 C7 1.399(11) . ?
C2 N3 1.321(10) . ?
C6 C7 1.393(11) . ?
C6 C9 1.519(11) . ?
C28 C29 1.396(13) . ?
C28 C27 1.464(13) . ?
C29 C30 1.364(15) . ?
C27 C26 1.375(12) . ?
C31 C32 1.374(12) . ?
C31 C30 1.379(15) . ?
C26 C25 1.381(16) . ?
C9 C11 1.524(14) . ?
C9 C12 1.525(14) . ?
C9 C10 1.528(13) . ?
C24 C23 1.371(14) . ?
C24 C25 1.379(17) . ?
C19 C21 1.53(2) . ?
C19 C20 1.527(19) . ?
C19 C22 1.528(15) . ?
O2 C37 1.35(2) . ?
N8 C37 1.272(18) . ?
N8 C38 1.440(14) . ?
N8 C39 1.464(16) . ?
O1 C34 1.215(10) . ?
C34 N7 1.327(10) . ?
N7 C35 1.440(10) . ?
N7 C36 1.459(10) . ?

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
C32 N6B C28 117.9(7) . . ?
C32 N6B Pd1 127.3(6) . . ?
C28 N6B Pd1 114.8(5) . . ?
C23 C33B C27 118.6(8) . . ?
C23 C33B Pd1 126.8(7) . . ?
C27 C33B Pd1 114.6(6) . . ?
C32 C33A C28 117.9(7) . . ?
C32 C33A Pd1 127.3(6) . . ?
C28 C33A Pd1 114.8(5) . . ?
C23 N6A C27 118.6(8) . . ?
C23 N6A Pd1 126.8(7) . . ?
C27 N6A Pd1 114.6(6) . . ?
N3 Pd1 N1 85.5(3) . . ?
N3 Pd1 C33B 96.9(3) . . ?
N1 Pd1 C33B 177.6(3) . . ?
N3 Pd1 N6A 96.9(3) . . ?
N1 Pd1 N6A 177.6(3) . . ?
N3 Pd1 N6B 176.8(3) . . ?
N1 Pd1 N6B 96.9(3) . . ?
C33B Pd1 N6B 80.7(3) . . ?
N3 Pd1 C33A 176.8(3) . . ?
N1 Pd1 C33A 96.9(3) . . ?
N6A Pd1 C33A 80.7(3) . . ?
C1 N4 C3 131.5(6) . . ?
C2 N5 C13 126.9(7) . . ?
C2 N2 C1 122.1(7) . . ?
C8 C3 C4 118.5(7) . . ?
C8 C3 N4 124.7(7) . . ?
C4 C3 N4 116.8(6) . . ?
C14 C13 C18 118.3(7) . . ?
C14 C13 N5 122.5(7) . . ?
C18 C13 N5 119.0(7) . . ?
C1 N1 Pd1 128.1(5) . . ?
C17 C18 C13 120.5(7) . . ?
C4 C5 C6 121.9(7) . . ?
C17 C16 C15 116.5(8) . . ?
C17 C16 C19 119.6(8) . . ?
C15 C16 C19 124.0(8) . . ?
C15 C14 C13 120.3(7) . . ?
C3 C8 C7 120.0(7) . . ?
N1 C1 N2 127.2(7) . . ?
N1 C1 N4 115.7(7) . . ?
N2 C1 N4 117.2(6) . . ?
C14 C15 C16 122.4(8) . . ?
C18 C17 C16 122.0(7) . . ?
N3 C2 N2 128.2(7) . . ?
N3 C2 N5 115.0(7) . . ?
N2 C2 N5 116.9(7) . . ?
C2 N3 Pd1 128.2(5) . . ?
C7 C6 C5 116.2(7) . . ?
C7 C6 C9 123.0(7) . . ?
C5 C6 C9 120.8(7) . . ?
C33A C28 C29 120.3(8) . . ?
N6B C28 C29 120.3(8) . . ?
C33A C28 C27 114.4(7) . . ?
N6B C28 C27 114.4(7) . . ?
C29 C28 C27 125.3(8) . . ?
C5 C4 C3 120.7(7) . . ?
C30 C29 C28 120.1(9) . . ?
N6A C27 C26 120.2(9) . . ?
C33B C27 C26 120.2(9) . . ?
N6A C27 C28 115.5(7) . . ?
C33B C27 C28 115.5(7) . . ?
C26 C27 C28 124.2(8) . . ?
C6 C7 C8 122.7(7) . . ?
C32 C31 C30 118.5(10) . . ?
C27 C26 C25 120.9(10) . . ?
C6 C9 C11 110.5(8) . . ?
C6 C9 C12 111.9(7) . . ?
C11 C9 C12 106.8(8) . . ?
C6 C9 C10 108.8(8) . . ?
C11 C9 C10 107.8(9) . . ?
C12 C9 C10 110.9(10) . . ?
C31 C32 N6B 122.6(9) . . ?
C31 C32 C33A 122.6(9) . . ?
C23 C24 C25 119.6(11) . . ?
N6A C23 C24 122.0(10) . . ?
C33B C23 C24 122.0(10) . . ?
C16 C19 C21 109.2(10) . . ?
C16 C19 C20 109.5(9) . . ?
C21 C19 C20 108.8(10) . . ?
C16 C19 C22 111.2(8) . . ?
C21 C19 C22 108.5(12) . . ?
C20 C19 C22 109.5(12) . . ?
C24 C25 C26 118.6(10) . . ?
C29 C30 C31 120.6(9) . . ?
C37 N8 C38 125.5(14) . . ?
C37 N8 C39 121.2(13) . . ?
C38 N8 C39 112.7(10) . . ?
N8 C37 O2 116.9(17) . . ?
O1 C34 N7 124.5(7) . . ?
C34 N7 C35 122.1(6) . . ?
C34 N7 C36 121.6(8) . . ?
C35 N7 C36 116.3(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O1 0.88 2.13 2.970(8) 160.5 .
N5 H5A O2 0.88 2.04 2.891(14) 162.5 .
N1 H1 O1 0.88 2.31 3.093(8) 148.3 .
C8 H8 N2 0.95 2.48 2.981(10) 113.1 .
N3 H3 O2 0.88 2.33 3.132(12) 152.0 .
C4 H4 O1 0.95 2.44 3.358(9) 163.3 2_775
C32 H33 O1 0.95 2.56 3.488(11) 166.0 .
C36 H36A N2 0.98 2.61 3.507(12) 151.9 1_556

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.151

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1579001'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H42 N6 O2 Pd'
_chemical_formula_weight         685.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.6109(3)
_cell_length_b                   12.3786(3)
_cell_length_c                   13.1939(4)
_cell_angle_alpha                79.325(2)
_cell_angle_beta                 77.329(3)
_cell_angle_gamma                73.188(3)
_cell_volume                     1604.70(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(1)
_cell_measurement_reflns_used    19913
_cell_measurement_theta_min      3.6800
_cell_measurement_theta_max      73.5420

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2640
_exptl_crystal_size_mid          0.1238
_exptl_crystal_size_min          0.0488
_exptl_absorpt_coefficient_mu    4.988
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_special_details   ?
_diffrn_ambient_temperature      100.00(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            22434
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.463
_diffrn_reflns_theta_max         73.515
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6361
_reflns_number_gt                6228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+0.9008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6361
_refine_ls_number_parameters     421
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N6A N 0.3687(2) -0.00118(19) -0.06649(16) 0.0130(5) Uani 0.81(3) 1 d . . P A 1
C33A C 0.5294(2) 0.1163(2) -0.18566(18) 0.0138(5) Uani 0.81(3) 1 d . . P A 1
C33B C 0.3687(2) -0.00118(19) -0.06649(16) 0.0130(5) Uani 0.19(3) 1 d . . P A 2
N6B N 0.5294(2) 0.1163(2) -0.18566(18) 0.0138(5) Uani 0.19(3) 1 d . . P A 2
C1 C 0.2912(2) 0.4171(2) -0.07423(18) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.1415(2) 0.3194(2) 0.05540(17) 0.0121(4) Uani 1 1 d . . . . .
C3 C 0.4166(3) 0.5410(2) -0.18909(19) 0.0137(5) Uani 1 1 d . . . . .
C4 C 0.3790(2) 0.5860(2) -0.28484(19) 0.0168(5) Uani 1 1 d . . . . .
H4 H 0.2870 0.6081 -0.2906 0.020 Uiso 1 1 calc R U . . .
C5 C 0.4760(2) 0.5992(2) -0.37341(19) 0.0164(5) Uani 1 1 d . . . . .
H5 H 0.4489 0.6309 -0.4389 0.020 Uiso 1 1 calc R U . . .
C6 C 0.6113(2) 0.5669(2) -0.36783(18) 0.0143(5) Uani 1 1 d . . . . .
C7 C 0.6472(3) 0.5227(2) -0.2692(2) 0.0181(5) Uani 1 1 d . . . . .
H7 H 0.7389 0.5014 -0.2629 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5514(3) 0.5095(2) -0.18073(19) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.5777 0.4792 -0.1147 0.022 Uiso 1 1 calc R U . . .
C9 C 0.7204(3) 0.5765(2) -0.4643(2) 0.0188(5) Uani 1 1 d . . . . .
C10 C 0.8064(3) 0.4563(3) -0.4838(2) 0.0294(6) Uani 1 1 d . . . . .
H10A H 0.8515 0.4207 -0.4240 0.044 Uiso 1 1 calc R U . . .
H10B H 0.8735 0.4614 -0.5475 0.044 Uiso 1 1 calc R U . . .
H10C H 0.7492 0.4103 -0.4923 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6631(3) 0.6346(2) -0.5633(2) 0.0244(6) Uani 1 1 d . . . . .
H11A H 0.6059 0.5916 -0.5774 0.037 Uiso 1 1 calc R U . . .
H11B H 0.7365 0.6372 -0.6227 0.037 Uiso 1 1 calc R U . . .
H11C H 0.6101 0.7123 -0.5531 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8084(3) 0.6455(3) -0.4421(2) 0.0330(7) Uani 1 1 d . . . . .
H12A H 0.7521 0.7191 -0.4222 0.050 Uiso 1 1 calc R U . . .
H12B H 0.8739 0.6580 -0.5052 0.050 Uiso 1 1 calc R U . . .
H12C H 0.8554 0.6034 -0.3848 0.050 Uiso 1 1 calc R U . . .
C13 C -0.0271(2) 0.2663(2) 0.19997(18) 0.0119(4) Uani 1 1 d . . . . .
C14 C -0.0877(2) 0.2060(2) 0.15446(18) 0.0136(4) Uani 1 1 d . . . . .
H14 H -0.0814 0.2161 0.0805 0.016 Uiso 1 1 calc R U . . .
C15 C -0.1578(2) 0.1309(2) 0.21750(17) 0.0127(4) Uani 1 1 d . . . . .
H15 H -0.1960 0.0885 0.1852 0.015 Uiso 1 1 calc R U . . .
C16 C -0.1731(2) 0.11638(19) 0.32636(17) 0.0110(4) Uani 1 1 d . . . . .
C17 C -0.1158(2) 0.1818(2) 0.37052(17) 0.0117(4) Uani 1 1 d . . . . .
H17 H -0.1274 0.1761 0.4446 0.014 Uiso 1 1 calc R U . . .
C18 C -0.0430(2) 0.2542(2) 0.30887(19) 0.0126(4) Uani 1 1 d . . . . .
H18 H -0.0036 0.2959 0.3410 0.015 Uiso 1 1 calc R U . . .
C19 C -0.2452(2) 0.0316(2) 0.39720(17) 0.0130(4) Uani 1 1 d . . . . .
C20 C -0.3042(3) -0.0291(2) 0.33505(19) 0.0180(5) Uani 1 1 d . . . . .
H20A H -0.3717 0.0270 0.2990 0.027 Uiso 1 1 calc R U . . .
H20B H -0.3458 -0.0846 0.3831 0.027 Uiso 1 1 calc R U . . .
H20C H -0.2327 -0.0685 0.2833 0.027 Uiso 1 1 calc R U . . .
C21 C -0.1428(3) -0.0583(2) 0.45598(19) 0.0184(5) Uani 1 1 d . . . . .
H21A H -0.0729 -0.1011 0.4055 0.028 Uiso 1 1 calc R U . . .
H21B H -0.1880 -0.1106 0.5054 0.028 Uiso 1 1 calc R U . . .
H21C H -0.1024 -0.0205 0.4944 0.028 Uiso 1 1 calc R U . . .
C22 C -0.3600(3) 0.0936(2) 0.47594(19) 0.0170(5) Uani 1 1 d . . . . .
H22A H -0.3251 0.1348 0.5154 0.025 Uiso 1 1 calc R U . . .
H22B H -0.4010 0.0380 0.5244 0.025 Uiso 1 1 calc R U . . .
H22C H -0.4273 0.1477 0.4383 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6150(3) 0.1820(2) -0.24006(18) 0.0165(5) Uani 1 1 d . . . . .
H32 H 0.5849 0.2626 -0.2452 0.020 Uiso 1 1 calc R U . A 1
C31 C 0.7445(3) 0.1313(2) -0.28714(19) 0.0186(5) Uani 1 1 d . . . . .
H31 H 0.8023 0.1774 -0.3233 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7893(3) 0.0137(2) -0.28137(19) 0.0197(5) Uani 1 1 d . . . . .
H30 H 0.8782 -0.0209 -0.3124 0.024 Uiso 1 1 calc R U . . .
C29 C 0.7038(3) -0.0531(2) -0.23015(19) 0.0183(5) Uani 1 1 d . . . . .
H29 H 0.7329 -0.1335 -0.2280 0.022 Uiso 1 1 calc R U . . .
C28 C 0.5753(3) -0.0021(2) -0.18186(18) 0.0151(5) Uani 1 1 d . . . . .
C27 C 0.4822(3) -0.0661(2) -0.11888(18) 0.0145(5) Uani 1 1 d . . . . .
C26 C 0.5028(3) -0.1839(2) -0.1099(2) 0.0199(5) Uani 1 1 d . . . . .
H26 H 0.5811 -0.2286 -0.1480 0.024 Uiso 1 1 calc R U . . .
C25 C 0.4089(3) -0.2352(2) -0.0454(2) 0.0215(5) Uani 1 1 d . . . . .
H25 H 0.4222 -0.3153 -0.0390 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2954(3) -0.1693(2) 0.0097(2) 0.0216(6) Uani 1 1 d . . . . .
H24 H 0.2308 -0.2032 0.0555 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2780(3) -0.0525(2) -0.00327(19) 0.0174(5) Uani 1 1 d . . . . .
H23 H 0.1994 -0.0068 0.0336 0.021 Uiso 1 1 calc R U . A 1
C34 C 0.0399(3) 0.6199(2) 0.16848(19) 0.0165(5) Uani 1 1 d . . . . .
C35 C -0.0188(3) 0.7342(2) 0.2083(2) 0.0228(6) Uani 1 1 d . . . . .
H35A H -0.1122 0.7633 0.1986 0.034 Uiso 1 1 calc R U . . .
H35B H 0.0324 0.7878 0.1692 0.034 Uiso 1 1 calc R U . . .
H35C H -0.0147 0.7255 0.2830 0.034 Uiso 1 1 calc R U . . .
N1 N 0.3529(2) 0.33447(18) -0.12811(17) 0.0141(4) Uani 1 1 d . . . . .
N2 N 0.1964(2) 0.40970(18) 0.01362(16) 0.0138(4) Uani 1 1 d . . . . .
N3 N 0.1833(2) 0.22256(18) 0.01826(16) 0.0131(4) Uani 1 1 d . . . . .
H3A H 0.1340 0.1740 0.0425 0.016 Uiso 1 1 calc R U . . .
N4 N 0.3192(2) 0.52046(19) -0.09849(16) 0.0162(4) Uani 1 1 d D . . . .
N5 N 0.0445(2) 0.34345(19) 0.13903(16) 0.0141(4) Uani 1 1 d . . . . .
Pd1 Pd 0.35391(2) 0.16925(2) -0.09224(2) 0.00941(8) Uani 1 1 d . . . . .
O2 O 0.0091(2) 0.53525(16) 0.22594(14) 0.0243(4) Uani 1 1 d . . . . .
O1 O 0.1160(2) 0.61674(16) 0.08011(14) 0.0218(4) Uani 1 1 d . . . . .
H5A H 0.037(3) 0.395(3) 0.165(2) 0.016(8) Uiso 1 1 d . . . . .
H2A H 0.166(3) 0.466(3) 0.041(2) 0.016(8) Uiso 1 1 d . . . . .
H4A H 0.264(3) 0.573(2) -0.078(3) 0.026(9) Uiso 1 1 d D . . . .
H1A H 0.401(4) 0.356(3) -0.186(3) 0.025(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N6A C23 1.353(3) . ?
N6A C27 1.362(4) . ?
N6A Pd1 2.039(2) . ?
C33A C32 1.388(3) . ?
C33A C28 1.399(4) . ?
C33A Pd1 2.001(2) . ?
C33B C23 1.353(3) . ?
C33B C27 1.362(4) . ?
C33B Pd1 2.039(2) . ?
N6B C32 1.388(3) . ?
N6B C28 1.399(4) . ?
N6B Pd1 2.001(2) . ?
C1 N1 1.288(3) . ?
C1 N4 1.362(3) . ?
C1 N2 1.366(3) . ?
C2 N3 1.299(3) . ?
C2 N5 1.346(3) . ?
C2 N2 1.379(3) . ?
C3 C4 1.378(3) . ?
C3 C8 1.393(4) . ?
C3 N4 1.435(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.404(3) . ?
C6 C9 1.533(3) . ?
C7 C8 1.388(4) . ?
C9 C11 1.530(4) . ?
C9 C12 1.536(3) . ?
C9 C10 1.539(4) . ?
C13 C18 1.394(3) . ?
C13 C14 1.395(3) . ?
C13 N5 1.415(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.407(3) . ?
C16 C19 1.532(3) . ?
C17 C18 1.385(3) . ?
C19 C22 1.534(3) . ?
C19 C20 1.534(3) . ?
C19 C21 1.540(3) . ?
C32 C31 1.392(4) . ?
C31 C30 1.388(4) . ?
C30 C29 1.386(4) . ?
C29 C28 1.391(4) . ?
C28 C27 1.463(3) . ?
C27 C26 1.397(4) . ?
C26 C25 1.385(4) . ?
C25 C24 1.383(4) . ?
C24 C23 1.385(4) . ?
C34 O2 1.255(3) . ?
C34 O1 1.264(3) . ?
C34 C35 1.513(4) . ?
N1 Pd1 2.009(2) . ?
N3 Pd1 2.085(2) . ?

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
C23 N6A C27 119.2(2) . . ?
C23 N6A Pd1 126.03(19) . . ?
C27 N6A Pd1 114.74(17) . . ?
C32 C33A C28 118.3(2) . . ?
C32 C33A Pd1 127.02(19) . . ?
C28 C33A Pd1 114.04(18) . . ?
C23 C33B C27 119.2(2) . . ?
C23 C33B Pd1 126.03(19) . . ?
C27 C33B Pd1 114.74(17) . . ?
C32 N6B C28 118.3(2) . . ?
C32 N6B Pd1 127.02(19) . . ?
C28 N6B Pd1 114.04(18) . . ?
N1 C1 N4 122.1(2) . . ?
N1 C1 N2 124.3(2) . . ?
N4 C1 N2 113.5(2) . . ?
N3 C2 N5 125.4(2) . . ?
N3 C2 N2 122.6(2) . . ?
N5 C2 N2 112.0(2) . . ?
C4 C3 C8 119.9(2) . . ?
C4 C3 N4 120.8(2) . . ?
C8 C3 N4 119.3(2) . . ?
C3 C4 C5 119.9(2) . . ?
C6 C5 C4 121.5(2) . . ?
C5 C6 C7 117.6(2) . . ?
C5 C6 C9 122.6(2) . . ?
C7 C6 C9 119.8(2) . . ?
C8 C7 C6 121.4(2) . . ?
C7 C8 C3 119.8(2) . . ?
C11 C9 C6 112.7(2) . . ?
C11 C9 C12 109.0(2) . . ?
C6 C9 C12 108.5(2) . . ?
C11 C9 C10 108.3(2) . . ?
C6 C9 C10 108.9(2) . . ?
C12 C9 C10 109.4(2) . . ?
C18 C13 C14 119.0(2) . . ?
C18 C13 N5 119.1(2) . . ?
C14 C13 N5 121.9(2) . . ?
C13 C14 C15 120.0(2) . . ?
C16 C15 C14 121.9(2) . . ?
C15 C16 C17 117.0(2) . . ?
C15 C16 C19 122.9(2) . . ?
C17 C16 C19 120.06(19) . . ?
C18 C17 C16 121.8(2) . . ?
C17 C18 C13 120.3(2) . . ?
C16 C19 C22 110.0(2) . . ?
C16 C19 C20 112.40(18) . . ?
C22 C19 C20 107.95(19) . . ?
C16 C19 C21 107.97(19) . . ?
C22 C19 C21 109.87(19) . . ?
C20 C19 C21 108.6(2) . . ?
N6B C32 C31 120.9(2) . . ?
C33A C32 C31 120.9(2) . . ?
C30 C31 C32 120.2(2) . . ?
C29 C30 C31 119.7(2) . . ?
C30 C29 C28 119.8(2) . . ?
C29 C28 C33A 121.1(2) . . ?
C29 C28 N6B 121.1(2) . . ?
C29 C28 C27 123.6(2) . . ?
C33A C28 C27 115.3(2) . . ?
N6B C28 C27 115.3(2) . . ?
C33B C27 C26 120.4(2) . . ?
N6A C27 C26 120.4(2) . . ?
C33B C27 C28 114.5(2) . . ?
N6A C27 C28 114.5(2) . . ?
C26 C27 C28 125.1(2) . . ?
C25 C26 C27 119.8(3) . . ?
C24 C25 C26 119.6(2) . . ?
C25 C24 C23 118.6(3) . . ?
C33B C23 C24 122.4(3) . . ?
N6A C23 C24 122.4(3) . . ?
O2 C34 O1 124.9(2) . . ?
O2 C34 C35 117.3(2) . . ?
O1 C34 C35 117.8(2) . . ?
C1 N1 Pd1 128.72(18) . . ?
C1 N2 C2 127.6(2) . . ?
C2 N3 Pd1 127.34(16) . . ?
C1 N4 C3 119.8(2) . . ?
C2 N5 C13 124.8(2) . . ?
N6B Pd1 N1 93.91(10) . . ?
C33A Pd1 N1 93.91(10) . . ?
N6B Pd1 C33B 81.17(10) . . ?
N1 Pd1 C33B 174.98(8) . . ?
C33A Pd1 N6A 81.17(10) . . ?
N1 Pd1 N6A 174.98(8) . . ?
N6B Pd1 N3 173.60(8) . . ?
C33A Pd1 N3 173.60(8) . . ?
N1 Pd1 N3 86.09(9) . . ?
C33B Pd1 N3 98.91(9) . . ?
N6A Pd1 N3 98.91(9) . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1578999'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'[[Pt(ppy)(diOMebigu)]:(4-dimethylaminonaphthalimide)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H42 N8 O6 Pt'
_chemical_formula_weight         961.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.0399(2)
_cell_length_b                   11.2725(2)
_cell_length_c                   18.7721(4)
_cell_angle_alpha                90.099(2)
_cell_angle_beta                 103.059(2)
_cell_angle_gamma                90.617(2)
_cell_volume                     1863.32(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(1)
_cell_measurement_reflns_used    17735
_cell_measurement_theta_min      4.7820
_cell_measurement_theta_max      73.5450

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4897
_exptl_crystal_size_mid          0.1829
_exptl_crystal_size_min          0.0591
_exptl_absorpt_coefficient_mu    7.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_special_details   ?
_diffrn_ambient_temperature      100.00(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            19763
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.922
_diffrn_reflns_theta_max         73.613
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7307
_reflns_number_gt                7177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+2.5999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7307
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C29A C 0.0087(4) 0.8484(3) 0.0914(2) 0.0195(7) Uani 0.6 1 d . . P A 1
N6A N 0.0958(5) 0.6718(3) 0.02178(18) 0.0193(7) Uani 0.6 1 d . . P A 1
N6B N 0.0087(4) 0.8484(3) 0.0914(2) 0.0195(7) Uani 0.4 1 d . . P A 2
C29B C 0.0958(5) 0.6718(3) 0.02178(18) 0.0193(7) Uani 0.4 1 d . . P A 2
C1 C 0.3715(4) 0.7724(3) 0.27463(19) 0.0154(7) Uani 1 1 d . . . . .
C2 C 0.4462(4) 0.6059(3) 0.21636(19) 0.0148(7) Uani 1 1 d . . . . .
C3 C 0.3205(4) 0.9317(3) 0.3580(2) 0.0174(7) Uani 1 1 d . . . . .
C4 C 0.2528(5) 1.0181(3) 0.3088(2) 0.0199(8) Uani 1 1 d . . . . .
H4 H 0.2702 1.0208 0.2618 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1581(5) 1.1008(3) 0.3313(2) 0.0202(8) Uani 1 1 d . . . . .
C6 C 0.1406(5) 1.1039(3) 0.4025(2) 0.0212(8) Uani 1 1 d . . . . .
H6 H 0.0778 1.1595 0.4169 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2197(5) 1.0212(3) 0.4528(2) 0.0194(8) Uani 1 1 d . . . . .
C8 C 0.3057(4) 0.9331(3) 0.4304(2) 0.0187(7) Uani 1 1 d . . . . .
H8 H 0.3527 0.8759 0.4632 0.022 Uiso 1 1 calc R U . . .
C9 C -0.0323(5) 1.2469(4) 0.2928(2) 0.0270(9) Uani 1 1 d . . . . .
H9A H -0.1029 1.1972 0.3106 0.040 Uiso 1 1 calc R U . . .
H9B H -0.0840 1.2861 0.2490 0.040 Uiso 1 1 calc R U . . .
H9C H 0.0101 1.3051 0.3293 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2860(5) 0.9547(4) 0.5759(2) 0.0241(9) Uani 1 1 d . . . . .
H10A H 0.2528 0.8744 0.5643 0.036 Uiso 1 1 calc R U . . .
H10B H 0.2702 0.9754 0.6232 0.036 Uiso 1 1 calc R U . . .
H10C H 0.3920 0.9621 0.5762 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5427(4) 0.4138(3) 0.1818(2) 0.0163(7) Uani 1 1 d . . . . .
C12 C 0.5165(5) 0.4206(3) 0.1059(2) 0.0189(8) Uani 1 1 d . . . . .
H12 H 0.5091 0.4940 0.0828 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5016(4) 0.3160(3) 0.0649(2) 0.0184(7) Uani 1 1 d . . . . .
C14 C 0.5207(4) 0.2052(3) 0.0988(2) 0.0194(8) Uani 1 1 d . . . . .
H14 H 0.5121 0.1357 0.0713 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5528(5) 0.2015(3) 0.1749(2) 0.0201(8) Uani 1 1 d . . . . .
C16 C 0.5621(4) 0.3046(3) 0.2166(2) 0.0190(8) Uani 1 1 d . . . . .
H16 H 0.5810 0.3005 0.2674 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4516(5) 0.2360(3) -0.0571(2) 0.0241(9) Uani 1 1 d . . . . .
H17A H 0.5435 0.1910 -0.0474 0.036 Uiso 1 1 calc R U . . .
H17B H 0.4307 0.2636 -0.1067 0.036 Uiso 1 1 calc R U . . .
H17C H 0.3690 0.1867 -0.0500 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5415(5) -0.0109(3) 0.1779(2) 0.0256(9) Uani 1 1 d . . . . .
H18A H 0.4365 -0.0126 0.1527 0.038 Uiso 1 1 calc R U . . .
H18B H 0.5602 -0.0744 0.2127 0.038 Uiso 1 1 calc R U . . .
H18C H 0.6041 -0.0203 0.1433 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1555(5) 0.5807(4) -0.0106(2) 0.0222(8) Uani 1 1 d . . . . .
H19 H 0.2384 0.5400 0.0165 0.027 Uiso 1 1 calc R U . A 1
C20 C 0.0964(5) 0.5474(4) -0.0821(2) 0.0254(9) Uani 1 1 d . . . . .
H20 H 0.1386 0.4848 -0.1027 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0264(5) 0.6078(4) -0.1230(2) 0.0282(9) Uani 1 1 d . . . . .
H21 H -0.0685 0.5852 -0.1711 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0855(5) 0.7019(4) -0.0918(2) 0.0260(9) Uani 1 1 d . . . . .
H22 H -0.1674 0.7435 -0.1189 0.031 Uiso 1 1 calc R U . . .
C23 C -0.0218(4) 0.7346(3) -0.0192(2) 0.0189(8) Uani 1 1 d . . . . .
C24 C -0.0680(5) 0.8364(4) 0.0186(2) 0.0205(8) Uani 1 1 d . . . . .
C25 C -0.1715(5) 0.9205(4) -0.0150(2) 0.0253(9) Uani 1 1 d . . . . .
H25 H -0.2194 0.9117 -0.0641 0.030 Uiso 1 1 calc R U . . .
C26 C -0.2037(5) 1.0167(4) 0.0240(2) 0.0260(9) Uani 1 1 d . . . . .
H26 H -0.2726 1.0733 0.0014 0.031 Uiso 1 1 calc R U . . .
C27 C -0.1319(5) 1.0283(4) 0.0979(2) 0.0250(9) Uani 1 1 d . . . . .
H27 H -0.1546 1.0917 0.1252 0.030 Uiso 1 1 calc R U . . .
C28 C -0.0267(5) 0.9449(4) 0.1300(2) 0.0231(8) Uani 1 1 d . . . . .
H28 H 0.0217 0.9539 0.1790 0.028 Uiso 1 1 calc R U . A 1
C30 C 0.8132(4) 0.4387(3) 0.48498(19) 0.0155(7) Uani 1 1 d . . . . .
C31 C 0.9034(4) 0.3400(3) 0.4874(2) 0.0174(7) Uani 1 1 d . . . . .
H31 H 0.9179 0.3081 0.4438 0.021 Uiso 1 1 calc R U . . .
C32 C 0.9729(4) 0.2870(3) 0.5529(2) 0.0177(7) Uani 1 1 d . . . . .
H32 H 1.0322 0.2202 0.5522 0.021 Uiso 1 1 calc R U . . .
C33 C 0.9553(4) 0.3324(3) 0.62007(19) 0.0161(7) Uani 1 1 d . . . . .
C34 C 0.8526(4) 0.4304(3) 0.61937(19) 0.0161(7) Uani 1 1 d . . . . .
C35 C 0.8059(4) 0.4710(3) 0.6817(2) 0.0169(7) Uani 1 1 d . . . . .
H35 H 0.8401 0.4322 0.7260 0.020 Uiso 1 1 calc R U . . .
C36 C 0.7104(5) 0.5671(3) 0.6790(2) 0.0196(8) Uani 1 1 d . . . . .
H36 H 0.6833 0.5928 0.7213 0.024 Uiso 1 1 calc R U . . .
C37 C 0.6548(5) 0.6255(3) 0.6130(2) 0.0190(8) Uani 1 1 d . . . . .
H37 H 0.5949 0.6924 0.6117 0.023 Uiso 1 1 calc R U . . .
C38 C 0.6895(4) 0.5831(3) 0.54981(19) 0.0164(7) Uani 1 1 d . . . . .
C39 C 0.7859(4) 0.4849(3) 0.55098(19) 0.0149(7) Uani 1 1 d . . . . .
C40 C 0.6243(5) 0.6416(3) 0.4796(2) 0.0193(8) Uani 1 1 d . . . . .
C41 C 0.7448(4) 0.4932(3) 0.41537(19) 0.0170(7) Uani 1 1 d . . . . .
C42 C 1.1064(5) 0.1687(4) 0.6825(2) 0.0245(9) Uani 1 1 d . . . . .
H42A H 1.0426 0.1171 0.6476 0.037 Uiso 1 1 calc R U . . .
H42B H 1.1247 0.1329 0.7301 0.037 Uiso 1 1 calc R U . . .
H42C H 1.2012 0.1813 0.6687 0.037 Uiso 1 1 calc R U . . .
C43 C 1.0987(5) 0.3533(4) 0.7493(2) 0.0223(8) Uani 1 1 d . . . . .
H43A H 1.0887 0.4360 0.7374 0.033 Uiso 1 1 calc R U . . .
H43B H 1.2043 0.3345 0.7654 0.033 Uiso 1 1 calc R U . . .
H43C H 1.0473 0.3359 0.7877 0.033 Uiso 1 1 calc R U . . .
N1 N 0.2447(4) 0.7935(3) 0.22661(17) 0.0175(7) Uani 1 1 d . . . . .
H1A H 0.182(6) 0.848(4) 0.240(3) 0.021 Uiso 1 1 d . U . . .
N2 N 0.4743(4) 0.6877(3) 0.27060(16) 0.0145(6) Uani 1 1 d . . . . .
N3 N 0.3327(4) 0.6045(3) 0.15864(18) 0.0166(7) Uani 1 1 d . . . . .
H3A H 0.329(6) 0.548(4) 0.130(3) 0.020 Uiso 1 1 d . U . . .
N4 N 0.4100(4) 0.8408(3) 0.33726(18) 0.0189(7) Uani 1 1 d . . . . .
H4A H 0.465(6) 0.810(4) 0.372(3) 0.023 Uiso 1 1 d . U . . .
N5 N 0.5537(4) 0.5177(3) 0.22533(16) 0.0173(6) Uani 1 1 d . . . . .
H5A H 0.610(6) 0.503(4) 0.273(3) 0.021 Uiso 1 1 d . U . . .
N7 N 0.6552(4) 0.5910(3) 0.41755(17) 0.0178(6) Uani 1 1 d . . . . .
H7A H 0.627(6) 0.630(4) 0.379(3) 0.021 Uiso 1 1 d . U . . .
N8 N 1.0311(4) 0.2822(3) 0.68451(17) 0.0188(6) Uani 1 1 d . . . . .
O1 O 0.0867(3) 1.1759(2) 0.27724(15) 0.0244(6) Uani 1 1 d . . . . .
O2 O 0.2011(4) 1.0325(3) 0.52224(15) 0.0259(6) Uani 1 1 d . . . . .
O3 O 0.4689(4) 0.3347(2) -0.00868(15) 0.0278(7) Uani 1 1 d . . . . .
O4 O 0.5763(4) 0.0993(2) 0.21505(15) 0.0287(7) Uani 1 1 d . . . . .
O5 O 0.5447(4) 0.7297(3) 0.47445(15) 0.0285(7) Uani 1 1 d . . . . .
O6 O 0.7613(3) 0.4562(2) 0.35605(14) 0.0213(6) Uani 1 1 d . . . . .
Pt1 Pt 0.17123(2) 0.72849(2) 0.12588(2) 0.01410(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C29A C28 1.386(6) . ?
C29A C24 1.391(6) . ?
C29A Pt1 2.005(4) . ?
N6A C23 1.368(5) . ?
N6A C19 1.369(5) . ?
N6A Pt1 2.019(3) . ?
N6B C28 1.386(6) . ?
N6B C24 1.391(6) . ?
N6B Pt1 2.005(4) . ?
C29B C23 1.368(5) . ?
C29B C19 1.369(5) . ?
C29B Pt1 2.019(3) . ?
C1 N1 1.312(5) . ?
C1 N2 1.353(5) . ?
C1 N4 1.380(5) . ?
C2 N3 1.313(5) . ?
C2 N2 1.352(5) . ?
C2 N5 1.381(5) . ?
C3 C4 1.391(5) . ?
C3 C8 1.396(5) . ?
C3 N4 1.419(5) . ?
C4 C5 1.400(5) . ?
C5 O1 1.371(5) . ?
C5 C6 1.382(6) . ?
C6 C7 1.408(5) . ?
C7 O2 1.358(5) . ?
C7 C8 1.389(5) . ?
C9 O1 1.429(5) . ?
C10 O2 1.429(5) . ?
C11 C16 1.389(5) . ?
C11 C12 1.393(5) . ?
C11 N5 1.417(5) . ?
C12 C13 1.395(5) . ?
C13 O3 1.363(5) . ?
C13 C14 1.398(5) . ?
C14 C15 1.391(5) . ?
C15 O4 1.370(5) . ?
C15 C16 1.393(5) . ?
C17 O3 1.421(4) . ?
C18 O4 1.421(5) . ?
C19 C20 1.377(5) . ?
C20 C21 1.385(6) . ?
C21 C22 1.381(6) . ?
C22 C23 1.401(6) . ?
C23 C24 1.462(6) . ?
C24 C25 1.387(6) . ?
C25 C26 1.377(6) . ?
C26 C27 1.398(6) . ?
C27 C28 1.384(6) . ?
C30 C31 1.381(5) . ?
C30 C39 1.416(5) . ?
C30 C41 1.454(5) . ?
C31 C32 1.387(5) . ?
C32 C33 1.403(5) . ?
C33 N8 1.374(5) . ?
C33 C34 1.449(5) . ?
C34 C35 1.408(5) . ?
C34 C39 1.432(5) . ?
C35 C36 1.386(5) . ?
C36 C37 1.396(5) . ?
C37 C38 1.380(5) . ?
C38 C39 1.414(5) . ?
C38 C40 1.477(5) . ?
C40 O5 1.224(5) . ?
C40 N7 1.381(5) . ?
C41 O6 1.229(5) . ?
C41 N7 1.381(5) . ?
C42 N8 1.460(5) . ?
C43 N8 1.465(5) . ?
N1 Pt1 1.993(3) . ?
N3 Pt1 2.025(3) . ?

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
C28 C29A C24 117.5(3) . . ?
C28 C29A Pt1 127.4(3) . . ?
C24 C29A Pt1 114.9(3) . . ?
C23 N6A C19 118.8(3) . . ?
C23 N6A Pt1 115.4(3) . . ?
C19 N6A Pt1 125.7(3) . . ?
C28 N6B C24 117.5(3) . . ?
C28 N6B Pt1 127.4(3) . . ?
C24 N6B Pt1 114.9(3) . . ?
C23 C29B C19 118.8(3) . . ?
C23 C29B Pt1 115.4(3) . . ?
C19 C29B Pt1 125.7(3) . . ?
N1 C1 N2 127.1(3) . . ?
N1 C1 N4 119.4(3) . . ?
N2 C1 N4 113.5(3) . . ?
N3 C2 N2 127.0(3) . . ?
N3 C2 N5 119.8(3) . . ?
N2 C2 N5 113.3(3) . . ?
C4 C3 C8 121.0(3) . . ?
C4 C3 N4 121.6(3) . . ?
C8 C3 N4 117.4(3) . . ?
C3 C4 C5 118.8(4) . . ?
O1 C5 C6 124.2(3) . . ?
O1 C5 C4 114.5(3) . . ?
C6 C5 C4 121.3(3) . . ?
C5 C6 C7 118.7(3) . . ?
O2 C7 C8 123.8(3) . . ?
O2 C7 C6 115.3(3) . . ?
C8 C7 C6 120.9(4) . . ?
C7 C8 C3 119.0(3) . . ?
C16 C11 C12 120.6(3) . . ?
C16 C11 N5 118.4(3) . . ?
C12 C11 N5 121.0(3) . . ?
C11 C12 C13 119.2(3) . . ?
O3 C13 C12 113.4(3) . . ?
O3 C13 C14 125.4(3) . . ?
C12 C13 C14 121.2(3) . . ?
C15 C14 C13 118.3(3) . . ?
O4 C15 C14 124.3(3) . . ?
O4 C15 C16 114.2(3) . . ?
C14 C15 C16 121.4(3) . . ?
C11 C16 C15 119.3(3) . . ?
C29B C19 C20 121.9(4) . . ?
N6A C19 C20 121.9(4) . . ?
C19 C20 C21 119.6(4) . . ?
C22 C21 C20 119.3(4) . . ?
C21 C22 C23 119.9(4) . . ?
C29B C23 C22 120.5(4) . . ?
N6A C23 C22 120.5(4) . . ?
C29B C23 C24 114.4(3) . . ?
N6A C23 C24 114.4(3) . . ?
C22 C23 C24 125.1(4) . . ?
C25 C24 C29A 121.3(4) . . ?
C25 C24 N6B 121.3(4) . . ?
C25 C24 C23 124.1(4) . . ?
C29A C24 C23 114.5(3) . . ?
N6B C24 C23 114.5(3) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 C27 119.3(4) . . ?
C28 C27 C26 119.5(4) . . ?
C27 C28 C29A 122.0(4) . . ?
C27 C28 N6B 122.0(4) . . ?
C31 C30 C39 119.2(3) . . ?
C31 C30 C41 120.4(3) . . ?
C39 C30 C41 120.4(3) . . ?
C30 C31 C32 122.0(3) . . ?
C31 C32 C33 121.1(3) . . ?
N8 C33 C32 120.2(3) . . ?
N8 C33 C34 121.4(3) . . ?
C32 C33 C34 118.4(3) . . ?
C35 C34 C39 117.3(3) . . ?
C35 C34 C33 123.7(3) . . ?
C39 C34 C33 118.8(3) . . ?
C36 C35 C34 121.8(3) . . ?
C35 C36 C37 120.4(3) . . ?
C38 C37 C36 119.4(3) . . ?
C37 C38 C39 121.3(3) . . ?
C37 C38 C40 119.2(3) . . ?
C39 C38 C40 119.4(3) . . ?
C38 C39 C30 120.4(3) . . ?
C38 C39 C34 119.4(3) . . ?
C30 C39 C34 120.2(3) . . ?
O5 C40 N7 119.9(3) . . ?
O5 C40 C38 123.3(3) . . ?
N7 C40 C38 116.7(3) . . ?
O6 C41 N7 119.4(3) . . ?
O6 C41 C30 123.7(3) . . ?
N7 C41 C30 116.8(3) . . ?
C1 N1 Pt1 129.3(3) . . ?
C2 N2 C1 120.8(3) . . ?
C2 N3 Pt1 128.6(3) . . ?
C1 N4 C3 126.0(3) . . ?
C2 N5 C11 125.0(3) . . ?
C40 N7 C41 126.1(3) . . ?
C33 N8 C42 119.3(3) . . ?
C33 N8 C43 122.4(3) . . ?
C42 N8 C43 112.9(3) . . ?
C5 O1 C9 116.9(3) . . ?
C7 O2 C10 117.1(3) . . ?
C13 O3 C17 119.5(3) . . ?
C15 O4 C18 118.4(3) . . ?
N1 Pt1 C29A 96.97(15) . . ?
N1 Pt1 N6B 96.97(15) . . ?
N1 Pt1 N6A 176.88(12) . . ?
C29A Pt1 N6A 80.66(16) . . ?
N1 Pt1 C29B 176.88(12) . . ?
N6B Pt1 C29B 80.66(16) . . ?
N1 Pt1 N3 84.40(14) . . ?
C29A Pt1 N3 178.53(13) . . ?
N6B Pt1 N3 178.53(13) . . ?
N6A Pt1 N3 97.99(14) . . ?
C29B Pt1 N3 97.99(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O5 0.93 2.38 3.149(5) 139.8 .
C12 H12 O3 0.93 2.41 3.327(5) 166.9 2_665
N4 H4A O5 0.81(5) 2.10(5) 2.883(4) 162(5) .
N5 H5A O6 0.94(5) 1.91(5) 2.824(4) 164(4) .
N7 H7A N2 0.84(5) 2.28(5) 3.079(4) 158(4) .

_refine_diff_density_max         1.835
_refine_diff_density_min         -2.607
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1579000'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H32 Cl4 N8 O2 Pd'
_chemical_formula_weight         796.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.3997(3)
_cell_length_b                   12.5486(4)
_cell_length_c                   14.9232(5)
_cell_angle_alpha                67.212(3)
_cell_angle_beta                 87.641(2)
_cell_angle_gamma                68.071(3)
_cell_volume                     1653.34(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(1)
_cell_measurement_reflns_used    23316
_cell_measurement_theta_min      4.0600
_cell_measurement_theta_max      76.5490

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5718
_exptl_crystal_size_mid          0.3417
_exptl_crystal_size_min          0.1875
_exptl_absorpt_coefficient_mu    7.858
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_special_details   ?
_diffrn_ambient_temperature      100.01(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            24219
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.236
_diffrn_reflns_theta_max         76.855
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6889
_reflns_number_gt                6869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+3.1641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6889
_refine_ls_number_parameters     434
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C25A C 0.2865(3) -0.0032(3) 0.1867(2) 0.0120(6) Uani 0.87(4) 1 d . . P A 1
N6A N 0.1794(3) 0.1927(2) 0.23383(19) 0.0125(6) Uani 0.87(4) 1 d . . P A 1
N6B N 0.2865(3) -0.0032(3) 0.1867(2) 0.0120(6) Uani 0.13(4) 1 d . . P A 2
C25B C 0.1794(3) 0.1927(2) 0.23383(19) 0.0125(6) Uani 0.13(4) 1 d . . P A 2
C1 C 0.2602(3) 0.2438(3) -0.1094(2) 0.0119(5) Uani 1 1 d . . . . .
C2 C 0.1886(3) 0.4205(3) -0.0718(2) 0.0114(5) Uani 1 1 d . . . . .
C3 C 0.2818(3) 0.2604(3) -0.2838(2) 0.0126(6) Uani 1 1 d . . . . .
C4 C 0.3505(3) 0.1830(3) -0.3322(2) 0.0153(6) Uani 1 1 d . . . . .
H4 H 0.4007 0.0957 -0.2959 0.018 Uiso 1 1 calc R U . . .
C5 C 0.3452(3) 0.2336(3) -0.4329(2) 0.0149(6) Uani 1 1 d . . . . .
C6 C 0.2748(3) 0.3602(3) -0.4894(2) 0.0154(6) Uani 1 1 d . . . . .
H6 H 0.2720 0.3943 -0.5586 0.018 Uiso 1 1 calc R U . . .
C7 C 0.2086(3) 0.4347(3) -0.4393(2) 0.0137(6) Uani 1 1 d . . . . .
C8 C 0.2094(3) 0.3890(3) -0.3384(2) 0.0136(6) Uani 1 1 d . . . . .
H8 H 0.1620 0.4435 -0.3072 0.016 Uiso 1 1 calc R U . . .
C9 C 0.2075(3) 0.6201(3) -0.1901(2) 0.0115(5) Uani 1 1 d . . . . .
C10 C 0.2946(3) 0.5745(3) -0.2523(2) 0.0125(6) Uani 1 1 d . . . . .
H10 H 0.3277 0.4882 -0.2407 0.015 Uiso 1 1 calc R U . . .
C11 C 0.3312(3) 0.6566(3) -0.3303(2) 0.0135(6) Uani 1 1 d . . . . .
C12 C 0.2875(3) 0.7837(3) -0.3514(2) 0.0148(6) Uani 1 1 d . . . . .
H12 H 0.3153 0.8381 -0.4054 0.018 Uiso 1 1 calc R U . . .
C13 C 0.2013(3) 0.8264(3) -0.2893(2) 0.0136(6) Uani 1 1 d . . . . .
C14 C 0.1600(3) 0.7488(3) -0.2093(2) 0.0129(6) Uani 1 1 d . . . . .
H14 H 0.1008 0.7818 -0.1681 0.016 Uiso 1 1 calc R U . . .
C15 C 0.1319(3) 0.2977(3) 0.2510(2) 0.0141(6) Uani 1 1 d . . . . .
H15 H 0.1274 0.3742 0.2003 0.017 Uiso 1 1 calc R U . A 1
C16 C 0.0895(3) 0.2979(3) 0.3397(2) 0.0170(6) Uani 1 1 d . . . . .
H16 H 0.0574 0.3732 0.3502 0.020 Uiso 1 1 calc R U . . .
C17 C 0.0944(4) 0.1866(3) 0.4135(2) 0.0186(6) Uani 1 1 d . . . . .
H17 H 0.0629 0.1852 0.4745 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1455(3) 0.0777(3) 0.3973(2) 0.0181(6) Uani 1 1 d . . . . .
H18 H 0.1507 0.0006 0.4476 0.022 Uiso 1 1 calc R U . . .
C19 C 0.1894(3) 0.0811(3) 0.3072(2) 0.0135(6) Uani 1 1 d . . . . .
C20 C 0.2516(3) -0.0284(3) 0.2826(2) 0.0135(6) Uani 1 1 d . . . . .
C21 C 0.2820(3) -0.1506(3) 0.3497(2) 0.0184(6) Uani 1 1 d . . . . .
H21 H 0.2557 -0.1661 0.4138 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3507(4) -0.2500(3) 0.3232(2) 0.0201(7) Uani 1 1 d . . . . .
H22 H 0.3720 -0.3337 0.3690 0.024 Uiso 1 1 calc R U . . .
C23 C 0.3884(3) -0.2265(3) 0.2288(2) 0.0187(6) Uani 1 1 d . . . . .
H23 H 0.4369 -0.2944 0.2106 0.022 Uiso 1 1 calc R U . . .
C24 C 0.3551(3) -0.1038(3) 0.1613(2) 0.0163(6) Uani 1 1 d . . . . .
H24 H 0.3797 -0.0887 0.0968 0.020 Uiso 1 1 calc R U . A 1
C26 C 0.4328(3) -0.1380(3) -0.1313(3) 0.0192(6) Uani 1 1 d . . . . .
H26 H 0.4607 -0.1032 -0.1938 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5416(4) -0.3392(3) -0.1435(3) 0.0217(7) Uani 1 1 d . . . . .
H27A H 0.5672 -0.2882 -0.2042 0.033 Uiso 1 1 calc R U . . .
H27B H 0.4816 -0.3757 -0.1590 0.033 Uiso 1 1 calc R U . . .
H27C H 0.6263 -0.4066 -0.1017 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4311(4) -0.3224(4) 0.0039(3) 0.0295(8) Uani 1 1 d . . . . .
H28A H 0.3788 -0.2594 0.0294 0.044 Uiso 1 1 calc R U . . .
H28B H 0.5167 -0.3824 0.0483 0.044 Uiso 1 1 calc R U . . .
H28C H 0.3735 -0.3669 -0.0011 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0810(4) 0.7056(5) 0.0694(4) 0.0419(11) Uani 1 1 d . . . . .
H29 H 0.0353 0.7737 0.0091 0.050 Uiso 1 1 calc R U . . .
C30 C 0.0134(5) 0.8424(7) 0.1598(7) 0.080(3) Uani 1 1 d . . . . .
H30A H 0.0369 0.8240 0.2285 0.120 Uiso 1 1 calc R U . . .
H30B H 0.0466 0.9065 0.1176 0.120 Uiso 1 1 calc R U . . .
H30C H -0.0881 0.8734 0.1451 0.120 Uiso 1 1 calc R U . . .
C31 C 0.1395(10) 0.6198(8) 0.2412(4) 0.087(3) Uani 1 1 d . . . . .
H31A H 0.1326 0.6488 0.2942 0.131 Uiso 1 1 calc R U . . .
H31B H 0.0879 0.5652 0.2537 0.131 Uiso 1 1 calc R U . . .
H31C H 0.2378 0.5729 0.2383 0.131 Uiso 1 1 calc R U . . .
N1 N 0.2755(3) 0.1569(3) -0.0209(2) 0.0149(5) Uani 1 1 d . . . . .
N2 N 0.2234(3) 0.3671(2) -0.13609(18) 0.0134(5) Uani 1 1 d . . . . .
N3 N 0.1696(3) 0.3694(2) 0.02046(19) 0.0128(5) Uani 1 1 d . . . . .
N5 N 0.1661(3) 0.5469(3) -0.10685(19) 0.0143(5) Uani 1 1 d . . . . .
N4 N 0.2889(3) 0.2001(3) -0.1831(2) 0.0154(5) Uani 1 1 d . . . . .
N7 N 0.4670(3) -0.2610(3) -0.0923(2) 0.0177(5) Uani 1 1 d . . . . .
N8 N 0.0769(4) 0.7337(5) 0.1430(4) 0.0519(12) Uani 1 1 d . U . . .
O1 O 0.3679(3) -0.0646(2) -0.09345(19) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.1357(3) 0.6030(2) 0.0659(2) 0.0257(5) Uani 1 1 d . . . . .
Cl1 Cl 0.43359(9) 0.13443(7) -0.49033(6) 0.02296(18) Uani 1 1 d . . . . .
Cl2 Cl 0.11861(9) 0.59488(7) -0.50763(5) 0.02178(18) Uani 1 1 d . . . . .
Cl3 Cl 0.44295(8) 0.59648(7) -0.40494(5) 0.01981(17) Uani 1 1 d . . . . .
Cl4 Cl 0.14193(9) 0.98528(7) -0.31181(6) 0.02114(17) Uani 1 1 d . . . . .
Pd1 Pd 0.22888(2) 0.18077(2) 0.10312(2) 0.00955(9) Uani 1 1 d . . . . .
H1A H 0.307(5) 0.086(5) -0.017(4) 0.027(12) Uiso 1 1 d . . . . .
H3A H 0.149(5) 0.422(4) 0.048(3) 0.020(10) Uiso 1 1 d . . . . .
H5A H 0.136(4) 0.579(4) -0.067(3) 0.018(10) Uiso 1 1 d . . . . .
H4A H 0.317(4) 0.132(4) -0.164(3) 0.014(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C25A C24 1.387(4) . ?
C25A C20 1.405(4) . ?
C25A Pd1 2.011(3) . ?
N6A C15 1.346(4) . ?
N6A C19 1.372(4) . ?
N6A Pd1 2.044(3) . ?
N6B C24 1.387(4) . ?
N6B C20 1.405(4) . ?
N6B Pd1 2.011(3) . ?
C25B C15 1.346(4) . ?
C25B C19 1.372(4) . ?
C25B Pd1 2.044(3) . ?
C1 N1 1.316(4) . ?
C1 N2 1.339(4) . ?
C1 N4 1.384(4) . ?
C2 N3 1.317(4) . ?
C2 N2 1.337(4) . ?
C2 N5 1.391(4) . ?
C3 N4 1.387(4) . ?
C3 C8 1.400(4) . ?
C3 C4 1.400(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.384(5) . ?
C5 Cl1 1.742(3) . ?
C6 C7 1.386(4) . ?
C7 C8 1.388(4) . ?
C7 Cl2 1.744(3) . ?
C9 N5 1.393(4) . ?
C9 C10 1.401(4) . ?
C9 C14 1.412(4) . ?
C10 C11 1.375(4) . ?
C11 C12 1.388(4) . ?
C11 Cl3 1.747(3) . ?
C12 C13 1.380(4) . ?
C13 C14 1.389(4) . ?
C13 Cl4 1.746(3) . ?
C15 C16 1.379(4) . ?
C16 C17 1.388(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.392(4) . ?
C19 C20 1.465(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.384(5) . ?
C22 C23 1.394(5) . ?
C23 C24 1.390(5) . ?
C26 O1 1.237(4) . ?
C26 N7 1.326(4) . ?
C27 N7 1.453(4) . ?
C28 N7 1.452(5) . ?
C29 O2 1.220(5) . ?
C29 N8 1.272(6) . ?
C30 N8 1.393(6) . ?
C31 N8 1.542(9) . ?
N1 Pd1 1.998(3) . ?
N3 Pd1 2.053(3) . ?

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
C24 C25A C20 118.3(3) . . ?
C24 C25A Pd1 128.3(2) . . ?
C20 C25A Pd1 113.4(2) . . ?
C15 N6A C19 119.4(3) . . ?
C15 N6A Pd1 126.5(2) . . ?
C19 N6A Pd1 113.9(2) . . ?
C24 N6B C20 118.3(3) . . ?
C24 N6B Pd1 128.3(2) . . ?
C20 N6B Pd1 113.4(2) . . ?
C15 C25B C19 119.4(3) . . ?
C15 C25B Pd1 126.5(2) . . ?
C19 C25B Pd1 113.9(2) . . ?
N1 C1 N2 128.2(3) . . ?
N1 C1 N4 115.0(3) . . ?
N2 C1 N4 116.8(3) . . ?
N3 C2 N2 128.2(3) . . ?
N3 C2 N5 115.4(3) . . ?
N2 C2 N5 116.3(3) . . ?
N4 C3 C8 125.0(3) . . ?
N4 C3 C4 115.6(3) . . ?
C8 C3 C4 119.3(3) . . ?
C5 C4 C3 119.9(3) . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 Cl1 118.5(2) . . ?
C6 C5 Cl1 119.0(2) . . ?
C5 C6 C7 116.3(3) . . ?
C6 C7 C8 123.8(3) . . ?
C6 C7 Cl2 117.9(2) . . ?
C8 C7 Cl2 118.3(2) . . ?
C7 C8 C3 118.1(3) . . ?
N5 C9 C10 125.0(3) . . ?
N5 C9 C14 115.8(3) . . ?
C10 C9 C14 119.2(3) . . ?
C11 C10 C9 118.9(3) . . ?
C10 C11 C12 123.8(3) . . ?
C10 C11 Cl3 117.9(2) . . ?
C12 C11 Cl3 118.3(2) . . ?
C13 C12 C11 116.2(3) . . ?
C12 C13 C14 123.1(3) . . ?
C12 C13 Cl4 118.6(2) . . ?
C14 C13 Cl4 118.3(2) . . ?
C13 C14 C9 118.8(3) . . ?
C25B C15 C16 122.2(3) . . ?
N6A C15 C16 122.2(3) . . ?
C15 C16 C17 119.0(3) . . ?
C18 C17 C16 119.3(3) . . ?
C17 C18 C19 119.9(3) . . ?
C25B C19 C18 120.2(3) . . ?
N6A C19 C18 120.2(3) . . ?
C25B C19 C20 114.8(3) . . ?
N6A C19 C20 114.8(3) . . ?
C18 C19 C20 125.0(3) . . ?
C21 C20 C25A 120.9(3) . . ?
C21 C20 N6B 120.9(3) . . ?
C21 C20 C19 123.4(3) . . ?
C25A C20 C19 115.6(3) . . ?
N6B C20 C19 115.6(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 119.6(3) . . ?
C24 C23 C22 120.2(3) . . ?
N6B C24 C23 120.9(3) . . ?
C25A C24 C23 120.9(3) . . ?
O1 C26 N7 125.8(3) . . ?
O2 C29 N8 128.7(6) . . ?
C1 N1 Pd1 127.9(2) . . ?
C2 N2 C1 122.1(3) . . ?
C2 N3 Pd1 125.7(2) . . ?
C2 N5 C9 129.6(3) . . ?
C1 N4 C3 132.5(3) . . ?
C26 N7 C28 120.7(3) . . ?
C26 N7 C27 121.7(3) . . ?
C28 N7 C27 117.6(3) . . ?
C29 N8 C30 135.3(7) . . ?
C29 N8 C31 114.3(5) . . ?
C30 N8 C31 109.8(6) . . ?
N1 Pd1 C25A 94.61(12) . . ?
N1 Pd1 N6B 94.61(12) . . ?
N1 Pd1 N6A 175.73(10) . . ?
C25A Pd1 N6A 81.51(11) . . ?
N1 Pd1 C25B 175.73(10) . . ?
N6B Pd1 C25B 81.51(11) . . ?
N1 Pd1 N3 86.62(11) . . ?
C25A Pd1 N3 178.76(10) . . ?
N6B Pd1 N3 178.76(10) . . ?
N6A Pd1 N3 97.27(11) . . ?
C25B Pd1 N3 97.27(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 N2 0.95 2.37 2.928(4) 116.9 .
C10 H10 N2 0.95 2.28 2.857(4) 118.8 .
C16 H16 Cl2 0.95 2.98 3.572(3) 122.1 2_565
C24 H24 N1 0.95 2.69 3.171(4) 112.1 .
C27 H27C O2 0.98 2.65 3.552(4) 153.2 2_655
C30 H30C N4 0.98 2.54 3.363(6) 141.1 2_565
C31 H31A Cl2 0.98 2.78 3.642(6) 147.5 1_556
N1 H1A O1 0.80(5) 2.46(5) 3.175(4) 150(5) .
N3 H3A O2 0.86(5) 2.34(5) 3.150(4) 157(4) .
N5 H5A O2 0.84(5) 2.11(5) 2.900(4) 157(4) .
N4 H4A O1 0.73(5) 2.13(5) 2.848(4) 170(4) .

_refine_diff_density_max         1.887
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1579002'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[[Pt(ppy)(biguH)]:(barbitone)].CHCl3'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H35 Cl3 N8 O3 Pt'
_chemical_formula_weight         905.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6217(4)
_cell_length_b                   33.0468(9)
_cell_length_c                   7.8130(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.978(3)
_cell_angle_gamma                90
_cell_volume                     3463.85(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(1)
_cell_measurement_reflns_used    17803
_cell_measurement_theta_min      4.2710
_cell_measurement_theta_max      74.5100

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    10.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            39686
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.556
_diffrn_reflns_theta_max         74.938
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7067
_reflns_number_gt                6184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+16.6166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7067
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N6A N 0.6264(3) 0.77286(14) 0.6796(5) 0.0251(11) Uani 0.50(5) 1 d . . P A 1
C25A C 0.4618(3) 0.80049(13) 0.7592(5) 0.0208(10) Uani 0.50(5) 1 d . . P A 1
C25B C 0.6264(3) 0.77286(14) 0.6796(5) 0.0251(11) Uani 0.50(5) 1 d . . P A 2
N6B N 0.4618(3) 0.80049(13) 0.7592(5) 0.0208(10) Uani 0.50(5) 1 d . . P A 2
C1 C 0.3591(4) 0.67761(14) 0.7808(6) 0.0232(10) Uani 1 1 d . . . . .
C2 C 0.5246(4) 0.65230(15) 0.7503(6) 0.0232(10) Uani 1 1 d . . . . .
C3 C 0.1853(4) 0.68555(14) 0.8262(6) 0.0209(9) Uani 1 1 d . . . . .
C4 C 0.0884(4) 0.67400(15) 0.7462(6) 0.0275(11) Uani 1 1 d . . . . .
H4 H 0.0796 0.6508 0.6780 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0075(4) 0.69663(17) 0.7681(7) 0.0310(12) Uani 1 1 d . . . . .
H5 H -0.0558 0.6888 0.7136 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0189(4) 0.73103(16) 0.8706(6) 0.0288(11) Uani 1 1 d . . . . .
H6 H -0.0363 0.7468 0.8816 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1133(4) 0.74203(15) 0.9571(6) 0.0280(11) Uani 1 1 d . . . . .
H7 H 0.1208 0.7647 1.0286 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1964(4) 0.71920(15) 0.9371(6) 0.0246(10) Uani 1 1 d . . . . .
H8 H 0.2591 0.7262 0.9971 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6746(4) 0.61135(14) 0.7352(6) 0.0251(10) Uani 1 1 d . . . . .
C10 C 0.7376(4) 0.58638(15) 0.8478(7) 0.0282(11) Uani 1 1 d . . . . .
H10 H 0.7144 0.5737 0.9394 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8349(4) 0.58030(15) 0.8240(7) 0.0280(11) Uani 1 1 d . . . . .
H11 H 0.8769 0.5637 0.9003 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8698(4) 0.59864(16) 0.6879(7) 0.0299(11) Uani 1 1 d . . . . .
H12 H 0.9354 0.5947 0.6730 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8064(4) 0.62303(16) 0.5731(7) 0.0313(11) Uani 1 1 d . . . . .
H13 H 0.8295 0.6352 0.4803 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7092(4) 0.62935(15) 0.5961(7) 0.0284(11) Uani 1 1 d . . . . .
H14 H 0.6670 0.6456 0.5186 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7108(4) 0.75607(16) 0.6351(7) 0.0281(11) Uani 1 1 d . . . . .
H15 H 0.7161 0.7280 0.6323 0.034 Uiso 1 1 calc R U . A 1
C16 C 0.7880(4) 0.77920(17) 0.5945(7) 0.0327(12) Uani 1 1 d . . . . .
H16 H 0.8444 0.7669 0.5661 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7805(4) 0.82116(16) 0.5965(7) 0.0306(11) Uani 1 1 d . . . . .
H17 H 0.8317 0.8371 0.5687 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6970(4) 0.83895(16) 0.6396(6) 0.0276(11) Uani 1 1 d . . . . .
H18 H 0.6919 0.8670 0.6427 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6193(4) 0.81472(14) 0.6789(6) 0.0223(10) Uani 1 1 d . . . . .
C20 C 0.5263(4) 0.83028(14) 0.7214(6) 0.0211(9) Uani 1 1 d . . . . .
C21 C 0.5033(4) 0.87143(16) 0.7310(7) 0.0290(11) Uani 1 1 d . . . . .
H19 H 0.5473 0.8911 0.7050 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4140(4) 0.88245(16) 0.7799(8) 0.0361(13) Uani 1 1 d . . . . .
H20 H 0.3967 0.9096 0.7827 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3508(4) 0.85323(16) 0.8245(7) 0.0333(12) Uani 1 1 d . . . . .
H21 H 0.2924 0.8607 0.8627 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3749(4) 0.81260(15) 0.8119(7) 0.0273(10) Uani 1 1 d . . . . .
H22 H 0.3312 0.7930 0.8398 0.033 Uiso 1 1 calc R U . A 1
C26 C 0.2345(4) 0.51630(14) 0.6186(6) 0.0241(10) Uani 1 1 d . . . . .
C27 C 0.2628(4) 0.56013(15) 0.6653(6) 0.0262(10) Uani 1 1 d . . . . .
C28 C 0.4108(4) 0.54084(14) 0.8452(7) 0.0270(11) Uani 1 1 d . . . . .
C29 C 0.2935(4) 0.48619(15) 0.7438(7) 0.0259(10) Uani 1 1 d . . . . .
C30 C 0.2601(4) 0.50767(15) 0.4351(7) 0.0297(11) Uani 1 1 d . . . . .
H30A H 0.2285 0.4824 0.3932 0.036 Uiso 1 1 calc R U . . .
H30B H 0.2304 0.5289 0.3571 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3699(5) 0.50487(17) 0.4220(8) 0.0379(13) Uani 1 1 d . . . . .
H31A H 0.3765 0.4995 0.3037 0.057 Uiso 1 1 calc R U . . .
H31B H 0.4023 0.5300 0.4588 0.057 Uiso 1 1 calc R U . . .
H31C H 0.4003 0.4833 0.4951 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1227(4) 0.50918(15) 0.6107(7) 0.0279(11) Uani 1 1 d . . . . .
H32A H 0.0862 0.5267 0.5221 0.033 Uiso 1 1 calc R U . . .
H32B H 0.1074 0.4814 0.5756 0.033 Uiso 1 1 calc R U . . .
C33 C 0.0867(4) 0.51689(18) 0.7803(8) 0.0367(13) Uani 1 1 d . . . . .
H33A H 0.0163 0.5118 0.7654 0.055 Uiso 1 1 calc R U . . .
H33B H 0.1210 0.4992 0.8683 0.055 Uiso 1 1 calc R U . . .
H33C H 0.0998 0.5445 0.8148 0.055 Uiso 1 1 calc R U . . .
C50 C 0.0731(4) 0.61350(16) 0.2670(7) 0.0318(11) Uani 1 1 d . . . . .
H50 H 0.1172 0.6062 0.3756 0.038 Uiso 1 1 calc R U . . .
N1 N 0.3790(3) 0.71592(12) 0.7740(5) 0.0267(9) Uani 1 1 d . . . . .
H1A H 0.3312 0.7320 0.7875 0.032 Uiso 1 1 calc R U . . .
N2 N 0.4274(3) 0.64809(12) 0.7691(5) 0.0235(8) Uani 1 1 d . . . . .
H2A H 0.408(4) 0.6239(19) 0.775(7) 0.028 Uiso 1 1 d . U . . .
N3 N 0.5653(3) 0.68728(12) 0.7293(5) 0.0245(9) Uani 1 1 d . . . . .
H3A H 0.6255 0.6863 0.7098 0.029 Uiso 1 1 calc R U . . .
N4 N 0.2677(3) 0.66228(12) 0.7974(6) 0.0249(9) Uani 1 1 d . . . . .
H4A H 0.259(4) 0.6412(19) 0.760(8) 0.030 Uiso 1 1 d . U . . .
N5 N 0.5749(3) 0.61628(12) 0.7617(6) 0.0268(9) Uani 1 1 d . . . . .
H5A H 0.548(4) 0.5970(19) 0.814(8) 0.032 Uiso 1 1 d . U . . .
N7 N 0.3521(3) 0.56967(12) 0.7615(6) 0.0279(9) Uani 1 1 d . . . . .
N8 N 0.3785(3) 0.50099(13) 0.8450(6) 0.0283(10) Uani 1 1 d . . . . .
H8A H 0.413(5) 0.4853(19) 0.910(8) 0.034 Uiso 1 1 d . U . . .
O1 O 0.2047(3) 0.58781(10) 0.6071(5) 0.0312(8) Uani 1 1 d . . . . .
O2 O 0.4956(3) 0.54908(10) 0.9263(5) 0.0293(8) Uani 1 1 d . . . . .
O3 O 0.2700(3) 0.45095(10) 0.7506(5) 0.0309(8) Uani 1 1 d . . . . .
Pt1 Pt 0.50725(2) 0.74347(2) 0.73612(2) 0.01936(7) Uani 1 1 d . . . . .
Cl1 Cl 0.12525(13) 0.59463(5) 0.09249(19) 0.0491(4) Uani 1 1 d . . . . .
Cl2 Cl -0.04513(11) 0.59172(4) 0.26862(18) 0.0385(3) Uani 1 1 d . . . . .
Cl3 Cl 0.06405(11) 0.66649(4) 0.25523(18) 0.0363(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N6A C15 1.374(7) . ?
N6A C19 1.387(6) . ?
N6A Pt1 2.005(5) . ?
C25A C24 1.379(7) . ?
C25A C20 1.384(6) . ?
C25A Pt1 2.001(4) . ?
C25B C15 1.374(7) . ?
C25B C19 1.387(6) . ?
C25B Pt1 2.005(5) . ?
N6B C24 1.379(7) . ?
N6B C20 1.384(6) . ?
N6B Pt1 2.001(4) . ?
C1 N1 1.298(6) . ?
C1 N2 1.362(6) . ?
C1 N4 1.370(6) . ?
C2 N3 1.304(6) . ?
C2 N2 1.365(6) . ?
C2 N5 1.368(6) . ?
C3 C8 1.402(7) . ?
C3 C4 1.411(7) . ?
C3 N4 1.411(6) . ?
C4 C5 1.367(8) . ?
C5 C6 1.384(8) . ?
C6 C7 1.393(8) . ?
C7 C8 1.392(7) . ?
C9 C10 1.389(7) . ?
C9 C14 1.391(7) . ?
C9 N5 1.418(7) . ?
C10 C11 1.384(7) . ?
C11 C12 1.378(8) . ?
C12 C13 1.390(7) . ?
C13 C14 1.382(7) . ?
C15 C16 1.381(7) . ?
C16 C17 1.391(8) . ?
C17 C18 1.373(8) . ?
C18 C19 1.403(7) . ?
C19 C20 1.458(7) . ?
C20 C21 1.400(7) . ?
C21 C22 1.385(8) . ?
C22 C23 1.378(8) . ?
C23 C24 1.390(7) . ?
C26 C29 1.524(7) . ?
C26 C27 1.527(7) . ?
C26 C32 1.530(7) . ?
C26 C30 1.560(7) . ?
C27 O1 1.243(6) . ?
C27 N7 1.352(6) . ?
C28 O2 1.248(6) . ?
C28 N7 1.339(6) . ?
C28 N8 1.388(6) . ?
C29 O3 1.211(6) . ?
C29 N8 1.374(6) . ?
C30 C31 1.519(8) . ?
C32 C33 1.512(8) . ?
C50 Cl3 1.757(5) . ?
C50 Cl1 1.757(6) . ?
C50 Cl2 1.767(6) . ?
N1 Pt1 2.037(4) . ?
N3 Pt1 2.022(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N6A C19 117.6(4) . . ?
C15 N6A Pt1 127.2(4) . . ?
C19 N6A Pt1 115.2(3) . . ?
C24 C25A C20 117.8(4) . . ?
C24 C25A Pt1 126.5(4) . . ?
C20 C25A Pt1 115.7(3) . . ?
C15 C25B C19 117.6(4) . . ?
C15 C25B Pt1 127.2(4) . . ?
C19 C25B Pt1 115.2(3) . . ?
C24 N6B C20 117.8(4) . . ?
C24 N6B Pt1 126.5(4) . . ?
C20 N6B Pt1 115.7(3) . . ?
N1 C1 N2 123.1(5) . . ?
N1 C1 N4 124.3(5) . . ?
N2 C1 N4 112.6(4) . . ?
N3 C2 N2 123.0(4) . . ?
N3 C2 N5 124.1(5) . . ?
N2 C2 N5 112.8(4) . . ?
C8 C3 C4 118.8(5) . . ?
C8 C3 N4 121.8(4) . . ?
C4 C3 N4 119.4(4) . . ?
C5 C4 C3 120.6(5) . . ?
C4 C5 C6 120.6(5) . . ?
C5 C6 C7 119.8(5) . . ?
C8 C7 C6 120.3(5) . . ?
C7 C8 C3 119.8(5) . . ?
C10 C9 C14 119.5(5) . . ?
C10 C9 N5 118.6(5) . . ?
C14 C9 N5 121.9(5) . . ?
C11 C10 C9 120.1(5) . . ?
C12 C11 C10 120.4(5) . . ?
C11 C12 C13 119.6(5) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 C9 119.9(5) . . ?
C25B C15 C16 122.6(5) . . ?
N6A C15 C16 122.6(5) . . ?
C15 C16 C17 119.2(5) . . ?
C18 C17 C16 119.7(5) . . ?
C17 C18 C19 119.9(5) . . ?
C25B C19 C18 121.0(5) . . ?
N6A C19 C18 121.0(5) . . ?
C25B C19 C20 114.4(4) . . ?
N6A C19 C20 114.4(4) . . ?
C18 C19 C20 124.5(4) . . ?
N6B C20 C21 121.6(5) . . ?
C25A C20 C21 121.6(5) . . ?
N6B C20 C19 114.0(4) . . ?
C25A C20 C19 114.0(4) . . ?
C21 C20 C19 124.5(4) . . ?
C22 C21 C20 119.0(5) . . ?
C23 C22 C21 120.2(5) . . ?
C22 C23 C24 119.6(5) . . ?
N6B C24 C23 121.8(5) . . ?
C25A C24 C23 121.8(5) . . ?
C29 C26 C27 112.5(4) . . ?
C29 C26 C32 109.6(4) . . ?
C27 C26 C32 111.3(4) . . ?
C29 C26 C30 107.1(4) . . ?
C27 C26 C30 107.8(4) . . ?
C32 C26 C30 108.4(4) . . ?
O1 C27 N7 119.1(4) . . ?
O1 C27 C26 119.5(4) . . ?
N7 C27 C26 121.3(4) . . ?
O2 C28 N7 121.0(4) . . ?
O2 C28 N8 118.2(4) . . ?
N7 C28 N8 120.8(4) . . ?
O3 C29 N8 121.3(5) . . ?
O3 C29 C26 122.8(4) . . ?
N8 C29 C26 115.8(4) . . ?
C31 C30 C26 116.9(5) . . ?
C33 C32 C26 114.2(4) . . ?
Cl3 C50 Cl1 110.3(3) . . ?
Cl3 C50 Cl2 110.5(3) . . ?
Cl1 C50 Cl2 110.6(3) . . ?
C1 N1 Pt1 129.2(4) . . ?
C1 N2 C2 128.4(4) . . ?
C2 N3 Pt1 129.3(4) . . ?
C1 N4 C3 125.1(4) . . ?
C2 N5 C9 124.8(4) . . ?
C28 N7 C27 120.6(4) . . ?
C29 N8 C28 125.0(4) . . ?
C25A Pt1 N6A 80.70(19) . . ?
N6B Pt1 C25B 80.70(19) . . ?
N6B Pt1 N3 174.41(17) . . ?
C25A Pt1 N3 174.41(17) . . ?
N6A Pt1 N3 95.97(18) . . ?
C25B Pt1 N3 95.97(18) . . ?
N6B Pt1 N1 96.97(17) . . ?
C25A Pt1 N1 96.97(17) . . ?
N6A Pt1 N1 174.84(17) . . ?
C25B Pt1 N1 174.84(17) . . ?
N3 Pt1 N1 86.71(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 O3 0.93 2.53 3.390(6) 153.9 3_667
C15 H15 N3 0.93 2.67 3.184(6) 115.4 .
C50 H50 O1 0.98 2.08 3.056(6) 176.4 .
N2 H2A N7 0.85(6) 1.94(6) 2.784(6) 173(6) .
N4 H4A N7 0.76(6) 2.68(6) 3.298(6) 140(6) .
N4 H4A O1 0.76(6) 2.18(6) 2.926(6) 166(6) .
N5 H5A O2 0.87(6) 2.00(6) 2.869(5) 175(6) .
N8 H8A O2 0.81(6) 1.98(6) 2.794(5) 175(6) 3_667

_refine_diff_density_max         2.949
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1578996'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H32 F4 N8 O2 Pd'
_chemical_formula_weight         731.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   7.3941(2)
_cell_length_b                   14.4709(2)
_cell_length_c                   15.6155(3)
_cell_angle_alpha                116.540(2)
_cell_angle_beta                 92.067(2)
_cell_angle_gamma                90.431(2)
_cell_volume                     1493.28(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    21417
_cell_measurement_theta_min      5.5960
_cell_measurement_theta_max      76.6760

_exptl_crystal_description       irregular
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.7607
_exptl_crystal_size_mid          0.5651
_exptl_crystal_size_min          0.2693
_exptl_absorpt_coefficient_mu    5.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            22094
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.167
_diffrn_reflns_theta_max         76.772
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6231
_reflns_number_gt                6218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+1.6645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6231
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C25A C 0.5313(3) 0.37085(19) 0.27646(18) 0.0133(5) Uani 0.89(3) 1 d . . P A 1
N6A N 0.3908(3) 0.30216(16) 0.10037(15) 0.0114(5) Uani 0.89(3) 1 d . . P A 1
N6B N 0.5313(3) 0.37085(19) 0.27646(18) 0.0133(5) Uani 0.11(3) 1 d . . P A 2
C25B C 0.3908(3) 0.30216(16) 0.10037(15) 0.0114(5) Uani 0.11(3) 1 d . . P A 2
C1 C 0.5508(3) 0.67508(18) 0.29860(17) 0.0116(4) Uani 1 1 d . . . . .
C2 C 0.4062(3) 0.62186(18) 0.14714(17) 0.0121(4) Uani 1 1 d . . . . .
C3 C 0.6746(3) 0.85769(18) 0.39308(17) 0.0132(4) Uani 1 1 d . . . . .
C4 C 0.6901(3) 0.88655(18) 0.31946(17) 0.0146(5) Uani 1 1 d . . . . .
H4 H 0.6576 0.8407 0.2564 0.018 Uiso 1 1 calc R U . . .
C5 C 0.7548(3) 0.98489(19) 0.34280(18) 0.0159(5) Uani 1 1 d . . . . .
C6 C 0.8029(4) 1.05809(19) 0.43474(18) 0.0169(5) Uani 1 1 d . . . . .
H6 H 0.8466 1.1238 0.4481 0.020 Uiso 1 1 calc R U . . .
C7 C 0.7816(3) 1.02674(19) 0.50526(17) 0.0160(5) Uani 1 1 d . . . . .
C8 C 0.7196(3) 0.92979(19) 0.48795(17) 0.0153(5) Uani 1 1 d . . . . .
H8 H 0.7078 0.9124 0.5381 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2792(3) 0.75356(18) 0.09708(17) 0.0116(4) Uani 1 1 d . . . . .
C10 C 0.2702(3) 0.83912(19) 0.18700(17) 0.0139(4) Uani 1 1 d . . . . .
H10 H 0.3037 0.8345 0.2429 0.017 Uiso 1 1 calc R U . . .
C11 C 0.2100(3) 0.93060(19) 0.18994(18) 0.0153(5) Uani 1 1 d . . . . .
C12 C 0.1571(3) 0.94439(19) 0.11104(18) 0.0155(5) Uani 1 1 d . . . . .
H12 H 0.1158 1.0070 0.1159 0.019 Uiso 1 1 calc R U . . .
C13 C 0.1703(3) 0.8580(2) 0.02418(18) 0.0148(5) Uani 1 1 d . . . . .
C14 C 0.2291(3) 0.76448(18) 0.01441(17) 0.0127(4) Uani 1 1 d . . . . .
H14 H 0.2358 0.7090 -0.0460 0.015 Uiso 1 1 calc R U . . .
C15 C 0.3157(3) 0.27795(19) 0.01314(17) 0.0145(5) Uani 1 1 d . . . . .
H15 H 0.2916 0.3308 -0.0038 0.017 Uiso 1 1 calc R U . A 1
C16 C 0.2729(3) 0.1767(2) -0.05260(18) 0.0172(5) Uani 1 1 d . . . . .
H16 H 0.2184 0.1619 -0.1121 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3132(4) 0.09815(19) -0.02783(19) 0.0180(5) Uani 1 1 d . . . . .
H17 H 0.2889 0.0295 -0.0712 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3900(3) 0.12294(19) 0.06203(19) 0.0167(5) Uani 1 1 d . . . . .
H18 H 0.4176 0.0708 0.0794 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4259(3) 0.22578(19) 0.12654(18) 0.0132(5) Uani 1 1 d . . . . .
C20 C 0.4969(3) 0.26313(19) 0.22529(18) 0.0132(5) Uani 1 1 d . . . . .
C21 C 0.5208(3) 0.1981(2) 0.26943(19) 0.0183(5) Uani 1 1 d . . . . .
H19 H 0.4981 0.1274 0.2346 0.022 Uiso 1 1 calc R U . . .
C22 C 0.5782(4) 0.2391(2) 0.3647(2) 0.0201(5) Uani 1 1 d . . . . .
H20 H 0.5929 0.1962 0.3942 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6138(3) 0.3448(2) 0.41629(19) 0.0186(5) Uani 1 1 d . . . . .
H21 H 0.6528 0.3724 0.4804 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5911(3) 0.4095(2) 0.37221(18) 0.0155(5) Uani 1 1 d . . . . .
H22 H 0.6164 0.4799 0.4075 0.019 Uiso 1 1 calc R U . A 1
C26 C 0.8623(4) 0.7215(2) 0.58038(19) 0.0191(5) Uani 1 1 d . . . . .
H29 H 0.8766 0.7927 0.6045 0.023 Uiso 1 1 calc R U . . .
C27 C 0.8899(4) 0.5702(2) 0.60920(19) 0.0199(5) Uani 1 1 d . . . . .
H27A H 0.8387 0.5364 0.5449 0.030 Uiso 1 1 calc R U . . .
H27B H 0.8105 0.5598 0.6516 0.030 Uiso 1 1 calc R U . . .
H27C H 1.0056 0.5418 0.6120 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9871(4) 0.7438(2) 0.73432(19) 0.0242(6) Uani 1 1 d . . . . .
H28A H 0.9940 0.8146 0.7455 0.036 Uiso 1 1 calc R U . . .
H28B H 1.1062 0.7211 0.7410 0.036 Uiso 1 1 calc R U . . .
H28C H 0.9106 0.7377 0.7800 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1074(3) 0.3883(2) -0.14178(19) 0.0174(5) Uani 1 1 d . . . . .
H26 H 0.1091 0.3177 -0.1603 0.021 Uiso 1 1 calc R U . . .
C30 C 0.0217(4) 0.5283(2) -0.1767(2) 0.0201(5) Uani 1 1 d . . . . .
H30A H 0.0176 0.5672 -0.1084 0.030 Uiso 1 1 calc R U . . .
H30B H -0.0847 0.5410 -0.2066 0.030 Uiso 1 1 calc R U . . .
H30C H 0.1274 0.5490 -0.1984 0.030 Uiso 1 1 calc R U . . .
C31 C -0.0428(4) 0.3458(2) -0.29695(19) 0.0235(6) Uani 1 1 d . . . . .
H31A H -0.0310 0.2766 -0.3044 0.035 Uiso 1 1 calc R U . . .
H31B H 0.0238 0.3538 -0.3450 0.035 Uiso 1 1 calc R U . . .
H31C H -0.1682 0.3589 -0.3039 0.035 Uiso 1 1 calc R U . . .
N1 N 0.5541(3) 0.58523(16) 0.30190(15) 0.0141(4) Uani 1 1 d . . . . .
N2 N 0.4813(3) 0.69595(16) 0.22913(15) 0.0135(4) Uani 1 1 d . . . . .
N3 N 0.3981(3) 0.52220(16) 0.11978(15) 0.0134(4) Uani 1 1 d . . . . .
H3A H 0.3582 0.4840 0.0620 0.016 Uiso 1 1 calc R U . . .
N4 N 0.6232(3) 0.75838(16) 0.37946(16) 0.0158(4) Uani 1 1 d . . . . .
N5 N 0.3321(3) 0.65555(16) 0.08303(15) 0.0140(4) Uani 1 1 d . . . . .
N7 N 0.9123(3) 0.68009(18) 0.63811(15) 0.0174(4) Uani 1 1 d . . . . .
N8 N 0.0288(3) 0.41881(16) -0.20216(15) 0.0157(4) Uani 1 1 d . . . . .
O1 O 0.7984(3) 0.67340(16) 0.49739(13) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.1783(3) 0.44646(15) -0.06298(13) 0.0221(4) Uani 1 1 d . . . . .
F4 F 0.1225(2) 0.86703(12) -0.05671(11) 0.0219(3) Uani 1 1 d . . . . .
F3 F 0.2021(2) 1.01376(11) 0.27726(11) 0.0227(3) Uani 1 1 d . . . . .
F2 F 0.7729(2) 1.01174(12) 0.27047(11) 0.0228(3) Uani 1 1 d . . . . .
F1 F 0.8262(2) 1.09544(12) 0.59656(11) 0.0253(4) Uani 1 1 d . . . . .
Pd1 Pd 0.47050(2) 0.44762(2) 0.20010(2) 0.00937(8) Uani 1 1 d . . . . .
H1A H 0.609(5) 0.590(3) 0.359(3) 0.022(9) Uiso 1 1 d . . . . .
H4A H 0.665(6) 0.736(3) 0.422(3) 0.042(11) Uiso 1 1 d . . . . .
H5A H 0.299(5) 0.611(3) 0.033(3) 0.026(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C25A C24 1.395(3) . ?
C25A C20 1.414(3) . ?
C25A Pd1 2.003(2) . ?
N6A C15 1.342(3) . ?
N6A C19 1.362(3) . ?
N6A Pd1 2.047(2) . ?
N6B C24 1.395(3) . ?
N6B C20 1.414(3) . ?
N6B Pd1 2.003(2) . ?
C25B C15 1.342(3) . ?
C25B C19 1.362(3) . ?
C25B Pd1 2.047(2) . ?
C1 N1 1.324(3) . ?
C1 N2 1.337(3) . ?
C1 N4 1.384(3) . ?
C2 N3 1.308(3) . ?
C2 N2 1.346(3) . ?
C2 N5 1.393(3) . ?
C3 C4 1.395(3) . ?
C3 N4 1.403(3) . ?
C3 C8 1.404(3) . ?
C4 C5 1.379(3) . ?
C5 F2 1.359(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.379(4) . ?
C7 F1 1.351(3) . ?
C7 C8 1.376(4) . ?
C9 N5 1.396(3) . ?
C9 C10 1.401(3) . ?
C9 C14 1.406(3) . ?
C10 C11 1.382(3) . ?
C11 F3 1.361(3) . ?
C11 C12 1.377(4) . ?
C12 C13 1.381(4) . ?
C13 F4 1.361(3) . ?
C13 C14 1.369(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.386(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.391(3) . ?
C19 C20 1.462(3) . ?
C20 C21 1.401(3) . ?
C21 C22 1.381(4) . ?
C22 C23 1.390(4) . ?
C23 C24 1.396(4) . ?
C26 O1 1.238(3) . ?
C26 N7 1.330(3) . ?
C27 N7 1.452(3) . ?
C28 N7 1.452(3) . ?
C29 O2 1.232(3) . ?
C29 N8 1.326(3) . ?
C30 N8 1.453(3) . ?
C31 N8 1.457(3) . ?
N1 Pd1 1.989(2) . ?
N3 Pd1 2.048(2) . ?

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
C24 C25A C20 117.3(2) . . ?
C24 C25A Pd1 129.13(19) . . ?
C20 C25A Pd1 113.42(18) . . ?
C15 N6A C19 119.7(2) . . ?
C15 N6A Pd1 125.37(17) . . ?
C19 N6A Pd1 114.92(17) . . ?
C24 N6B C20 117.3(2) . . ?
C24 N6B Pd1 129.13(19) . . ?
C20 N6B Pd1 113.42(18) . . ?
C15 C25B C19 119.7(2) . . ?
C15 C25B Pd1 125.37(17) . . ?
C19 C25B Pd1 114.92(17) . . ?
N1 C1 N2 128.5(2) . . ?
N1 C1 N4 115.2(2) . . ?
N2 C1 N4 116.3(2) . . ?
N3 C2 N2 127.8(2) . . ?
N3 C2 N5 116.4(2) . . ?
N2 C2 N5 115.8(2) . . ?
C4 C3 N4 124.6(2) . . ?
C4 C3 C8 119.5(2) . . ?
N4 C3 C8 115.9(2) . . ?
C5 C4 C3 118.2(2) . . ?
F2 C5 C4 117.9(2) . . ?
F2 C5 C6 117.6(2) . . ?
C4 C5 C6 124.5(2) . . ?
C7 C6 C5 115.2(2) . . ?
F1 C7 C8 118.4(2) . . ?
F1 C7 C6 117.7(2) . . ?
C8 C7 C6 124.0(2) . . ?
C7 C8 C3 118.7(2) . . ?
N5 C9 C10 124.3(2) . . ?
N5 C9 C14 116.6(2) . . ?
C10 C9 C14 119.1(2) . . ?
C11 C10 C9 117.9(2) . . ?
F3 C11 C12 117.2(2) . . ?
F3 C11 C10 117.8(2) . . ?
C12 C11 C10 125.0(2) . . ?
C11 C12 C13 114.8(2) . . ?
F4 C13 C14 118.1(2) . . ?
F4 C13 C12 117.7(2) . . ?
C14 C13 C12 124.2(2) . . ?
C13 C14 C9 119.0(2) . . ?
C25B C15 C16 122.2(2) . . ?
N6A C15 C16 122.2(2) . . ?
C17 C16 C15 118.6(2) . . ?
C18 C17 C16 119.3(2) . . ?
C17 C18 C19 120.0(2) . . ?
C25B C19 C18 120.2(2) . . ?
N6A C19 C18 120.2(2) . . ?
C25B C19 C20 114.1(2) . . ?
N6A C19 C20 114.1(2) . . ?
C18 C19 C20 125.7(2) . . ?
C21 C20 C25A 121.2(2) . . ?
C21 C20 N6B 121.2(2) . . ?
C21 C20 C19 122.8(2) . . ?
C25A C20 C19 115.9(2) . . ?
N6B C20 C19 115.9(2) . . ?
C22 C21 C20 120.0(2) . . ?
C21 C22 C23 119.9(2) . . ?
C22 C23 C24 120.2(2) . . ?
N6B C24 C23 121.4(2) . . ?
C25A C24 C23 121.4(2) . . ?
O1 C26 N7 125.7(3) . . ?
O2 C29 N8 125.0(2) . . ?
C1 N1 Pd1 127.71(17) . . ?
C1 N2 C2 122.1(2) . . ?
C2 N3 Pd1 126.85(17) . . ?
C1 N4 C3 130.0(2) . . ?
C2 N5 C9 130.8(2) . . ?
C26 N7 C28 121.2(2) . . ?
C26 N7 C27 121.8(2) . . ?
C28 N7 C27 117.0(2) . . ?
C29 N8 C30 119.8(2) . . ?
C29 N8 C31 122.3(2) . . ?
C30 N8 C31 117.8(2) . . ?
N1 Pd1 C25A 95.25(10) . . ?
N1 Pd1 N6B 95.25(10) . . ?
N1 Pd1 N6A 176.56(8) . . ?
C25A Pd1 N6A 81.33(9) . . ?
N1 Pd1 C25B 176.56(8) . . ?
N6B Pd1 C25B 81.33(9) . . ?
N1 Pd1 N3 86.68(9) . . ?
C25A Pd1 N3 177.48(8) . . ?
N6B Pd1 N3 177.48(8) . . ?
N6A Pd1 N3 96.74(8) . . ?
C25B Pd1 N3 96.74(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 N2 0.93 2.32 2.878(3) 118.0 .
C10 H10 N2 0.93 2.34 2.890(3) 117.8 .
C10 H10 F1 0.93 2.48 3.186(3) 132.8 2_676
C15 H15 N3 0.93 2.66 3.205(3) 117.8 .
C15 H15 O2 0.93 2.39 3.306(3) 168.8 .
C16 H16 F2 0.93 2.63 3.277(3) 127.6 2_665
C31 H31A F1 0.96 2.57 3.358(3) 139.7 1_444
C31 H31B O1 0.96 2.64 3.574(3) 166.1 2_665
N3 H3A O2 0.86 2.17 2.972(3) 154.1 .
N1 H1A O1 0.93(4) 2.35(4) 3.209(3) 152(3) .
N4 H4A O1 0.90(5) 2.02(5) 2.908(3) 168(4) .
N5 H5A O2 0.78(4) 2.33(4) 3.040(3) 152(4) .

_refine_diff_density_max         0.825
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1579003'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47.33 H50.33 Cl N8 O2 Pt'
_chemical_formula_weight         993.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_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                   36.4566(9)
_cell_length_b                   13.9098(2)
_cell_length_c                   21.6407(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.802(2)
_cell_angle_gamma                90
_cell_volume                     10872.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    27022
_cell_measurement_theta_min      3.8650
_cell_measurement_theta_max      76.5000

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             4010
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    5.586
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            64272
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.405
_diffrn_reflns_theta_max         76.363
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11317
_reflns_number_gt                9795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'PLATON Squeese employed. See squease details for further explaination'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1128P)²+30.4132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11317
_refine_ls_number_parameters     615
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1643
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C48A C 0.9011(5) 0.6822(16) 0.6828(10) 0.041(6) Uani 0.193(8) 1 d D U P A 1
H48A H 0.8981 0.7374 0.6544 0.049 Uiso 0.193(8) 1 calc R U P A 1
Cl1A Cl 0.8669(8) 0.6039(16) 0.6567(14) 0.059(6) Uani 0.193(8) 1 d D . P A 1
Cl2A Cl 0.8908(3) 0.7226(8) 0.7528(4) 0.053(2) Uani 0.193(8) 1 d D . P A 1
Cl3A Cl 0.9432(5) 0.6362(19) 0.6772(11) 0.140(8) Uani 0.193(8) 1 d D U P A 1
C48B C 0.8772(15) 0.690(4) 0.664(2) 0.064(12) Uani 0.137(8) 1 d . U P A 2
H48B H 0.8601 0.7363 0.6413 0.077 Uiso 0.137(8) 1 calc R U P A 2
Cl1B Cl 0.8638(10) 0.5892(16) 0.6551(15) 0.035(4) Uani 0.137(8) 1 d . . P A 2
Cl3B Cl 0.9289(6) 0.7041(16) 0.6435(11) 0.108(7) Uani 0.137(8) 1 d . U P A 2
Cl2B Cl 0.9028(6) 0.7437(16) 0.7387(11) 0.079(5) Uani 0.137(8) 1 d . U P A 2
C1 C 0.70406(18) 0.3879(3) 0.7276(3) 0.0436(12) Uani 1 1 d . . . . .
C2 C 0.76671(17) 0.3670(4) 0.7721(3) 0.0451(11) Uani 1 1 d . . . . .
C3 C 0.6429(2) 0.4047(6) 0.6618(3) 0.0677(19) Uani 1 1 d . . . . .
C4 C 0.6244(2) 0.4753(6) 0.6890(4) 0.0740(19) Uani 1 1 d . . . . .
H4 H 0.6377 0.5207 0.7145 0.089 Uiso 1 1 calc R U . . .
C5 C 0.5853(2) 0.4797(9) 0.6787(4) 0.095(3) Uani 1 1 d . . . . .
H5 H 0.5734 0.5265 0.6995 0.114 Uiso 1 1 calc R U . . .
C6 C 0.5645(3) 0.4190(11) 0.6400(5) 0.112(4) Uani 1 1 d D . . . .
C7 C 0.5839(3) 0.3486(10) 0.6105(5) 0.118(5) Uani 1 1 d . . . . .
H7 H 0.5705 0.3051 0.5839 0.141 Uiso 1 1 calc R U . . .
C8 C 0.6226(3) 0.3413(8) 0.6196(3) 0.094(3) Uani 1 1 d . . . . .
H8 H 0.6345 0.2955 0.5981 0.113 Uiso 1 1 calc R U . . .
C9 C 0.5220(3) 0.4224(13) 0.6290(7) 0.134(5) Uani 1 1 d D U . . .
C10 C 0.5092(5) 0.421(2) 0.5680(9) 0.286(13) Uani 1 1 d D U . . .
H10A H 0.5296 0.4168 0.5443 0.428 Uiso 1 1 calc R U . . .
H10B H 0.4954 0.4787 0.5569 0.428 Uiso 1 1 calc R U . . .
H10C H 0.4933 0.3662 0.5589 0.428 Uiso 1 1 calc R U . . .
C11 C 0.5077(4) 0.5130(16) 0.6518(13) 0.269(13) Uani 1 1 d D U . . .
H11A H 0.5143 0.5170 0.6962 0.403 Uiso 1 1 calc R U . . .
H11B H 0.4812 0.5144 0.6418 0.403 Uiso 1 1 calc R U . . .
H11C H 0.5182 0.5664 0.6323 0.403 Uiso 1 1 calc R U . . .
C12 C 0.5067(4) 0.3539(16) 0.6614(11) 0.230(11) Uani 1 1 d D U . . .
H12A H 0.4802 0.3570 0.6519 0.345 Uiso 1 1 calc R U . . .
H12B H 0.5138 0.3642 0.7053 0.345 Uiso 1 1 calc R U . . .
H12C H 0.5151 0.2918 0.6501 0.345 Uiso 1 1 calc R U . . .
C13 C 0.83435(19) 0.3500(5) 0.7979(3) 0.0601(15) Uani 1 1 d . . . . .
C14 C 0.8386(2) 0.2836(5) 0.8462(3) 0.0666(17) Uani 1 1 d . . . . .
H14 H 0.8189 0.2432 0.8512 0.080 Uiso 1 1 calc R U . . .
C15 C 0.8717(2) 0.2753(6) 0.8880(4) 0.082(2) Uani 1 1 d . . . . .
H15 H 0.8736 0.2302 0.9200 0.099 Uiso 1 1 calc R U . . .
C16 C 0.9010(3) 0.3334(9) 0.8813(5) 0.100(3) Uani 1 1 d . . . . .
C17 C 0.8968(3) 0.3984(8) 0.8326(6) 0.102(3) Uani 1 1 d . . . . .
H17 H 0.9167 0.4374 0.8269 0.123 Uiso 1 1 calc R U . . .
C18 C 0.8642(2) 0.4084(6) 0.7918(4) 0.0740(19) Uani 1 1 d . . . . .
H18 H 0.8624 0.4545 0.7604 0.089 Uiso 1 1 calc R U . . .
C19 C 0.9369(4) 0.3285(13) 0.9271(8) 0.147(5) Uani 1 1 d D U . . .
C20 C 0.9560(5) 0.2447(16) 0.9138(11) 0.298(15) Uani 1 1 d D U . . .
H20A H 0.9578 0.2422 0.8700 0.447 Uiso 1 1 calc R U . . .
H20B H 0.9429 0.1892 0.9255 0.447 Uiso 1 1 calc R U . . .
H20C H 0.9804 0.2457 0.9369 0.447 Uiso 1 1 calc R U . . .
C21 C 0.9275(6) 0.3206(19) 0.9959(8) 0.258(12) Uani 1 1 d D U . . .
H21A H 0.9011 0.3206 0.9953 0.387 Uiso 1 1 calc R U . . .
H21B H 0.9380 0.3745 1.0198 0.387 Uiso 1 1 calc R U . . .
H21C H 0.9376 0.2621 1.0145 0.387 Uiso 1 1 calc R U . . .
C22 C 0.9600(5) 0.4167(16) 0.9280(10) 0.229(11) Uani 1 1 d D U . . .
H22A H 0.9509 0.4640 0.9545 0.343 Uiso 1 1 calc R U . . .
H22B H 0.9587 0.4418 0.8865 0.343 Uiso 1 1 calc R U . . .
H22C H 0.9852 0.4012 0.9437 0.343 Uiso 1 1 calc R U . . .
C23 C 0.77158(18) 0.3525(4) 0.9785(2) 0.0494(12) Uani 1 1 d . . . . .
H23 H 0.7870 0.3367 0.9491 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7855(2) 0.3478(4) 1.0403(3) 0.0585(15) Uani 1 1 d . . . . .
H24 H 0.8099 0.3292 1.0523 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7633(2) 0.3708(4) 1.0849(3) 0.0609(17) Uani 1 1 d . . . . .
H25 H 0.7722 0.3679 1.1272 0.073 Uiso 1 1 calc R U . . .
C26 C 0.7274(2) 0.3981(4) 1.0645(3) 0.0629(18) Uani 1 1 d . . . . .
H26 H 0.7119 0.4151 1.0936 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7138(2) 0.4010(4) 1.0016(3) 0.0505(14) Uani 1 1 d . . . . .
C28 C 0.6763(2) 0.4238(4) 0.9745(3) 0.0573(15) Uani 1 1 d . . . . .
C29 C 0.6486(3) 0.4531(6) 1.0084(4) 0.079(2) Uani 1 1 d . . . . .
H29 H 0.6539 0.4622 1.0512 0.095 Uiso 1 1 calc R U . . .
C30 C 0.6129(3) 0.4686(7) 0.9787(5) 0.098(3) Uani 1 1 d . . . . .
H30 H 0.5944 0.4866 1.0020 0.117 Uiso 1 1 calc R U . . .
C31 C 0.6047(3) 0.4579(8) 0.9153(5) 0.096(3) Uani 1 1 d . . . . .
H31 H 0.5808 0.4686 0.8958 0.116 Uiso 1 1 calc R U . . .
C32 C 0.6326(2) 0.4307(6) 0.8796(4) 0.076(2) Uani 1 1 d . . . . .
H32 H 0.6269 0.4236 0.8366 0.092 Uiso 1 1 calc R U . . .
C33 C 0.66865(17) 0.4143(4) 0.9084(3) 0.0544(13) Uani 1 1 d . . . . .
C34 C 0.7404(2) 0.3656(4) 0.4832(3) 0.0560(15) Uani 1 1 d . . . . .
C35 C 0.7130(2) 0.3502(4) 0.4329(3) 0.0617(16) Uani 1 1 d . . . . .
H35 H 0.6892 0.3341 0.4401 0.074 Uiso 1 1 calc R U . . .
C36 C 0.7208(2) 0.3584(5) 0.3717(3) 0.0668(19) Uani 1 1 d . . . . .
H36 H 0.7020 0.3481 0.3387 0.080 Uiso 1 1 calc R U . . .
C37 C 0.7556(3) 0.3813(4) 0.3595(3) 0.0632(18) Uani 1 1 d . . . . .
C38 C 0.7840(2) 0.4059(4) 0.4099(3) 0.0606(16) Uani 1 1 d . . . . .
C39 C 0.8184(2) 0.4463(5) 0.4036(3) 0.0687(18) Uani 1 1 d . . . . .
H39 H 0.8236 0.4590 0.3635 0.082 Uiso 1 1 calc R U . . .
C40 C 0.8441(2) 0.4679(5) 0.4510(4) 0.0702(18) Uani 1 1 d . . . . .
H40 H 0.8665 0.4948 0.4436 0.084 Uiso 1 1 calc R U . . .
C41 C 0.8375(2) 0.4494(5) 0.5141(3) 0.0663(16) Uani 1 1 d . . . . .
H41 H 0.8557 0.4605 0.5477 0.080 Uiso 1 1 calc R U . . .
C42 C 0.8034(2) 0.4148(4) 0.5229(3) 0.0595(15) Uani 1 1 d . . . . .
C43 C 0.7759(2) 0.3934(4) 0.4727(3) 0.0579(16) Uani 1 1 d . . . . .
C44 C 0.7313(2) 0.3542(4) 0.5469(3) 0.0582(15) Uani 1 1 d . . . . .
C45 C 0.7942(2) 0.4035(4) 0.5876(3) 0.0574(14) Uani 1 1 d . . . . .
C46 C 0.7318(3) 0.3909(5) 0.2483(3) 0.087(3) Uani 1 1 d . . . . .
H46A H 0.7252 0.3264 0.2356 0.130 Uiso 1 1 calc R U . . .
H46B H 0.7389 0.4261 0.2136 0.130 Uiso 1 1 calc R U . . .
H46C H 0.7110 0.4218 0.2626 0.130 Uiso 1 1 calc R U . . .
C47 C 0.7973(3) 0.3544(5) 0.2781(4) 0.088(3) Uani 1 1 d . . . . .
H47A H 0.8152 0.3423 0.3140 0.131 Uiso 1 1 calc R U . . .
H47B H 0.8066 0.4024 0.2525 0.131 Uiso 1 1 calc R U . . .
H47C H 0.7926 0.2961 0.2546 0.131 Uiso 1 1 calc R U . . .
N1 N 0.68859(16) 0.3919(3) 0.7791(2) 0.0486(11) Uani 1 1 d D . . . .
H1A H 0.6649 0.3979 0.7742 0.027(12) Uiso 1 1 calc DR . . . .
N2 N 0.74019(15) 0.3744(3) 0.7218(2) 0.0463(10) Uani 1 1 d . . . . .
N3 N 0.76182(14) 0.3664(3) 0.8308(2) 0.0467(10) Uani 1 1 d D . . . .
H3A H 0.7813 0.3567 0.8572 0.08(3) Uiso 1 1 calc DR . . . .
N4 N 0.68253(18) 0.3976(4) 0.6706(2) 0.0575(13) Uani 1 1 d . . . . .
N5 N 0.80152(15) 0.3584(4) 0.7557(2) 0.0539(11) Uani 1 1 d . . . . .
N6 N 0.73664(16) 0.3789(3) 0.9583(2) 0.0485(11) Uani 1 1 d . . . . .
N7 N 0.76071(17) 0.3764(3) 0.5947(2) 0.0548(13) Uani 1 1 d D . . . .
H7A H 0.7560 0.3715 0.6324 0.08(3) Uiso 1 1 calc DR . . . .
N8 N 0.7625(2) 0.3888(3) 0.2984(3) 0.0735(19) Uani 1 1 d . . . . .
O1 O 0.70161(15) 0.3297(3) 0.55917(19) 0.0630(11) Uani 1 1 d . . . . .
O2 O 0.81724(14) 0.4215(4) 0.6343(2) 0.0666(11) Uani 1 1 d . . . . .
Pt1 Pt 0.71353(2) 0.38556(2) 0.86782(2) 0.04065(10) Uani 1 1 d . . . . .
H4A H 0.695(2) 0.365(6) 0.631(4) 0.08(2) Uiso 1 1 d . . . . .
H5A H 0.8004(15) 0.384(3) 0.712(3) 0.030(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C48A Cl3A 1.682(17) . ?
C48A Cl1A 1.694(17) . ?
C48A Cl2A 1.705(15) . ?
C48B Cl1B 1.49(6) . ?
C48B Cl2B 1.90(6) . ?
C48B Cl3B 2.00(5) . ?
Cl3B Cl2B 2.44(3) . ?
C1 N1 1.317(8) . ?
C1 N2 1.353(8) . ?
C1 N4 1.375(8) . ?
C2 N3 1.305(7) . ?
C2 N2 1.359(8) . ?
C2 N5 1.369(8) . ?
C3 C4 1.369(12) . ?
C3 C8 1.407(10) . ?
C3 N4 1.435(10) . ?
C4 C5 1.416(10) . ?
C5 C6 1.348(15) . ?
C6 C7 1.41(2) . ?
C6 C9 1.533(14) . ?
C7 C8 1.399(16) . ?
C9 C10 1.34(2) . ?
C9 C12 1.350(19) . ?
C9 C11 1.47(2) . ?
C13 C18 1.378(11) . ?
C13 C14 1.387(9) . ?
C13 N5 1.409(9) . ?
C14 C15 1.413(11) . ?
C15 C16 1.362(14) . ?
C16 C17 1.381(15) . ?
C16 C19 1.532(17) . ?
C17 C18 1.388(14) . ?
C19 C20 1.41(2) . ?
C19 C22 1.49(2) . ?
C19 C21 1.58(2) . ?
C23 N6 1.340(9) . ?
C23 C24 1.367(8) . ?
C24 C25 1.379(10) . ?
C25 C26 1.376(12) . ?
C26 C27 1.385(9) . ?
C27 N6 1.370(8) . ?
C27 C28 1.446(10) . ?
C28 C29 1.388(9) . ?
C28 C33 1.426(9) . ?
C29 C30 1.385(13) . ?
C30 C31 1.373(14) . ?
C31 C32 1.408(10) . ?
C32 C33 1.394(10) . ?
C33 Pt1 2.000(6) . ?
C34 C35 1.389(10) . ?
C34 C43 1.400(11) . ?
C34 C44 1.470(8) . ?
C35 C36 1.396(8) . ?
C36 C37 1.367(11) . ?
C37 N8 1.383(9) . ?
C37 C38 1.440(11) . ?
C38 C39 1.398(11) . ?
C38 C43 1.439(8) . ?
C39 C40 1.327(11) . ?
C40 C41 1.441(9) . ?
C41 C42 1.368(10) . ?
C42 C43 1.407(10) . ?
C42 C45 1.491(8) . ?
C44 O1 1.200(9) . ?
C44 N7 1.418(9) . ?
C45 O2 1.249(8) . ?
C45 N7 1.308(9) . ?
C46 N8 1.449(12) . ?
C47 N8 1.475(12) . ?
N1 Pt1 2.012(5) . ?
N3 Pt1 2.049(5) . ?
N6 Pt1 2.027(5) . ?

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
Cl3A C48A Cl1A 111.7(16) . . ?
Cl3A C48A Cl2A 120.1(16) . . ?
Cl1A C48A Cl2A 105.5(14) . . ?
Cl1B C48B Cl2B 126(4) . . ?
Cl1B C48B Cl3B 111(3) . . ?
Cl2B C48B Cl3B 77(2) . . ?
C48B Cl3B Cl2B 49.4(17) . . ?
C48B Cl2B Cl3B 53.1(17) . . ?
N1 C1 N2 128.2(5) . . ?
N1 C1 N4 119.8(6) . . ?
N2 C1 N4 112.0(5) . . ?
N3 C2 N2 127.1(6) . . ?
N3 C2 N5 120.4(6) . . ?
N2 C2 N5 112.4(5) . . ?
C4 C3 C8 118.9(8) . . ?
C4 C3 N4 122.5(6) . . ?
C8 C3 N4 118.4(9) . . ?
C3 C4 C5 120.5(8) . . ?
C6 C5 C4 122.7(11) . . ?
C5 C6 C7 116.1(9) . . ?
C5 C6 C9 123.2(13) . . ?
C7 C6 C9 120.7(11) . . ?
C8 C7 C6 123.1(9) . . ?
C7 C8 C3 118.5(11) . . ?
C10 C9 C12 112.7(14) . . ?
C10 C9 C11 104.5(14) . . ?
C12 C9 C11 103.7(14) . . ?
C10 C9 C6 111.3(14) . . ?
C12 C9 C6 112.2(14) . . ?
C11 C9 C6 111.8(13) . . ?
C18 C13 C14 117.2(7) . . ?
C18 C13 N5 120.0(6) . . ?
C14 C13 N5 122.8(7) . . ?
C13 C14 C15 122.3(8) . . ?
C16 C15 C14 119.8(8) . . ?
C15 C16 C17 117.6(10) . . ?
C15 C16 C19 121.1(11) . . ?
C17 C16 C19 121.3(12) . . ?
C16 C17 C18 123.2(10) . . ?
C13 C18 C17 119.9(8) . . ?
C20 C19 C22 112.9(14) . . ?
C20 C19 C16 108.0(16) . . ?
C22 C19 C16 113.8(14) . . ?
C20 C19 C21 108.2(14) . . ?
C22 C19 C21 103.9(14) . . ?
C16 C19 C21 109.8(13) . . ?
N6 C23 C24 122.8(6) . . ?
C23 C24 C25 119.8(7) . . ?
C26 C25 C24 117.7(6) . . ?
C25 C26 C27 121.3(6) . . ?
N6 C27 C26 119.7(7) . . ?
N6 C27 C28 113.6(5) . . ?
C26 C27 C28 126.6(6) . . ?
C29 C28 C33 119.9(7) . . ?
C29 C28 C27 124.5(6) . . ?
C33 C28 C27 115.6(5) . . ?
C30 C29 C28 120.4(8) . . ?
C31 C30 C29 120.6(7) . . ?
C30 C31 C32 120.1(9) . . ?
C33 C32 C31 120.3(8) . . ?
C32 C33 C28 118.6(6) . . ?
C32 C33 Pt1 127.9(5) . . ?
C28 C33 Pt1 113.5(5) . . ?
C35 C34 C43 119.9(6) . . ?
C35 C34 C44 119.3(7) . . ?
C43 C34 C44 120.8(6) . . ?
C34 C35 C36 120.9(7) . . ?
C37 C36 C35 121.0(7) . . ?
C36 C37 N8 119.8(8) . . ?
C36 C37 C38 120.0(6) . . ?
N8 C37 C38 120.0(8) . . ?
C39 C38 C43 116.2(7) . . ?
C39 C38 C37 125.8(6) . . ?
C43 C38 C37 117.9(7) . . ?
C40 C39 C38 124.4(6) . . ?
C39 C40 C41 119.9(7) . . ?
C42 C41 C40 117.9(7) . . ?
C41 C42 C43 122.1(6) . . ?
C41 C42 C45 119.5(7) . . ?
C43 C42 C45 118.4(6) . . ?
C34 C43 C42 120.8(6) . . ?
C34 C43 C38 119.9(7) . . ?
C42 C43 C38 119.2(7) . . ?
O1 C44 N7 121.1(5) . . ?
O1 C44 C34 124.2(6) . . ?
N7 C44 C34 114.7(6) . . ?
O2 C45 N7 119.9(6) . . ?
O2 C45 C42 121.8(7) . . ?
N7 C45 C42 118.3(6) . . ?
C1 N1 Pt1 128.0(5) . . ?
C1 N2 C2 122.1(5) . . ?
C2 N3 Pt1 128.2(4) . . ?
C1 N4 C3 124.6(6) . . ?
C2 N5 C13 125.0(5) . . ?
C23 N6 C27 118.6(5) . . ?
C23 N6 Pt1 125.4(4) . . ?
C27 N6 Pt1 116.0(5) . . ?
C45 N7 C44 127.0(5) . . ?
C37 N8 C46 119.5(8) . . ?
C37 N8 C47 122.5(7) . . ?
C46 N8 C47 113.0(7) . . ?
C33 Pt1 N1 96.9(2) . . ?
C33 Pt1 N6 80.9(3) . . ?
N1 Pt1 N6 177.73(19) . . ?
C33 Pt1 N3 174.8(2) . . ?
N1 Pt1 N3 86.2(2) . . ?
N6 Pt1 N3 96.1(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 Cl1B 0.93 2.96 3.88(3) 173.6 .
C23 H23 N3 0.93 2.63 3.174(7) 117.6 .
C24 H24 Cl1B 0.93 2.98 3.63(4) 127.7 6_566
N7 H7A N2 0.86 2.09 2.946(6) 172.9 .
N4 H4A N7 1.12(9) 2.62(9) 3.490(8) 133(6) .
N4 H4A O1 1.12(9) 1.68(9) 2.766(7) 162(7) .
N5 H5A O2 1.00(6) 1.94(6) 2.899(6) 159(5) .

_refine_diff_density_max         2.020
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.143


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.292 1192 182 ' '
2 0.000 0.500 0.845 1192 182 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'Void contained disorded petroleum ether solvents which could not be seperated and solved through PART fuctions'
####################################################################### 
# 
# 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_dma72
_database_code_depnum_ccdc_archive 'CCDC 1578995'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H11 F4 N5'
_chemical_formula_sum            'C14 H11 F4 N5'
_chemical_formula_weight         325.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   7.1493(2)
_cell_length_b                   11.5438(2)
_cell_length_c                   17.1104(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.992(2)
_cell_angle_gamma                90.00
_cell_volume                     1390.70(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6611
_cell_measurement_theta_min      4.6280
_cell_measurement_theta_max      75.0540

_exptl_crystal_description       
;
'Wed Mar 27 10:40:59 2013'
;
_exptl_crystal_colour            
;
'Wed Mar 27 10:40:59 2013'
;
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Wed Mar 27 10:40:59 2013'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10672
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.64
_diffrn_reflns_theta_max         75.25
_reflns_number_total             2819
_reflns_number_gt                2485
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
'Wed Mar 27 10:40:59 2013'
;
_computing_cell_refinement       
;
'Wed Mar 27 10:40:59 2013'
;
_computing_data_reduction        
;
'Wed Mar 27 10:40:59 2013'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.1624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2819
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_restrained_S_all      1.349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8801(4) 0.5175(2) 0.16477(16) 0.0241(6) Uani 1 1 d . . .
H1A H 0.865(5) 0.559(3) 0.205(2) 0.035(10) Uiso 1 1 d . . .
H1B H 0.969(6) 0.465(4) 0.167(2) 0.036(11) Uiso 1 1 d . . .
C1 C 0.7360(4) 0.5155(2) 0.10300(17) 0.0204(6) Uani 1 1 d . . .
N2 N 0.7518(4) 0.4402(2) 0.04135(15) 0.0219(5) Uani 1 1 d . . .
H2A H 0.650(5) 0.442(3) 0.002(2) 0.029(10) Uiso 1 1 d . . .
C2 C 0.8837(4) 0.3521(2) 0.04009(17) 0.0205(6) Uani 1 1 d . . .
N3 N 0.8569(4) 0.2932(2) -0.02992(16) 0.0263(6) Uani 1 1 d . . .
H3A H 0.746(6) 0.299(3) -0.061(2) 0.036(11) Uiso 1 1 d . . .
H3B H 0.922(6) 0.229(4) -0.032(2) 0.041(11) Uiso 1 1 d . . .
N4 N 1.0181(4) 0.3334(2) 0.09871(15) 0.0237(6) Uani 1 1 d . . .
C3 C 1.1306(4) 0.2340(3) 0.09335(17) 0.0226(6) Uani 1 1 d . . .
C4 C 1.3065(5) 0.2439(3) 0.06946(18) 0.0256(7) Uani 1 1 d . . .
H4 H 1.3512 0.3153 0.0556 0.031 Uiso 1 1 calc R . .
C5 C 1.4122(5) 0.1445(3) 0.06706(18) 0.0278(7) Uani 1 1 d . . .
F1 F 1.5846(3) 0.15443(19) 0.04408(13) 0.0405(5) Uani 1 1 d . . .
C6 C 1.3550(5) 0.0361(3) 0.08586(18) 0.0278(7) Uani 1 1 d . . .
H6 H 1.4298 -0.0293 0.0835 0.033 Uiso 1 1 calc R . .
C7 C 1.1795(5) 0.0305(3) 0.10847(18) 0.0276(7) Uani 1 1 d . . .
F2 F 1.1145(3) -0.07542(16) 0.12632(12) 0.0380(5) Uani 1 1 d . . .
C8 C 1.0658(5) 0.1258(3) 0.11359(18) 0.0248(7) Uani 1 1 d . . .
H8 H 0.9491 0.1182 0.1301 0.030 Uiso 1 1 calc R . .
N5 N 0.5817(4) 0.5772(2) 0.09412(14) 0.0213(5) Uani 1 1 d . . .
C9 C 0.5696(4) 0.6652(2) 0.15052(17) 0.0202(6) Uani 1 1 d . . .
C10 C 0.4222(5) 0.6612(2) 0.19421(17) 0.0232(6) Uani 1 1 d . . .
H10 H 0.3397 0.5983 0.1898 0.028 Uiso 1 1 calc R . .
C11 C 0.4010(5) 0.7526(3) 0.24436(18) 0.0265(7) Uani 1 1 d . . .
F3 F 0.2570(3) 0.74761(17) 0.28602(12) 0.0400(5) Uani 1 1 d . . .
C12 C 0.5180(5) 0.8477(3) 0.25401(18) 0.0265(7) Uani 1 1 d . . .
H12 H 0.5007 0.9082 0.2880 0.032 Uiso 1 1 calc R . .
C13 C 0.6622(4) 0.8479(3) 0.21048(18) 0.0235(6) Uani 1 1 d . . .
F4 F 0.7796(3) 0.94135(15) 0.21725(11) 0.0320(5) Uani 1 1 d . . .
C14 C 0.6924(4) 0.7607(3) 0.15912(17) 0.0216(6) Uani 1 1 d . . .
H14 H 0.7920 0.7651 0.1308 0.026 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.342(4) . ?
N1 H1A 0.86(4) . ?
N1 H1B 0.88(4) . ?
C1 N5 1.300(4) . ?
C1 N2 1.387(4) . ?
N2 C2 1.390(4) . ?
N2 H2A 0.90(4) . ?
C2 N4 1.281(4) . ?
C2 N3 1.362(4) . ?
N3 H3A 0.88(4) . ?
N3 H3B 0.88(4) . ?
N4 C3 1.414(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.396(4) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 F1 1.362(4) . ?
C5 C6 1.372(5) . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 F2 1.362(4) . ?
C7 C8 1.380(4) . ?
C8 H8 0.9300 . ?
N5 C9 1.414(4) . ?
C9 C10 1.395(4) . ?
C9 C14 1.401(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 F3 1.351(4) . ?
C11 C12 1.372(5) . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 F4 1.359(3) . ?
C13 C14 1.378(4) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1A 117(3) . . ?
C1 N1 H1B 118(3) . . ?
H1A N1 H1B 123(4) . . ?
N5 C1 N1 127.0(3) . . ?
N5 C1 N2 115.7(3) . . ?
N1 C1 N2 117.2(3) . . ?
C1 N2 C2 128.0(3) . . ?
C1 N2 H2A 113(2) . . ?
C2 N2 H2A 118(2) . . ?
N4 C2 N3 125.2(3) . . ?
N4 C2 N2 122.0(3) . . ?
N3 C2 N2 112.7(3) . . ?
C2 N3 H3A 118(3) . . ?
C2 N3 H3B 117(3) . . ?
H3A N3 H3B 118(4) . . ?
C2 N4 C3 116.3(3) . . ?
C4 C3 C8 120.1(3) . . ?
C4 C3 N4 120.4(3) . . ?
C8 C3 N4 119.5(3) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
F1 C5 C6 117.7(3) . . ?
F1 C5 C4 117.8(3) . . ?
C6 C5 C4 124.4(3) . . ?
C5 C6 C7 115.5(3) . . ?
C5 C6 H6 122.2 . . ?
C7 C6 H6 122.2 . . ?
F2 C7 C6 117.9(3) . . ?
F2 C7 C8 118.3(3) . . ?
C6 C7 C8 123.8(3) . . ?
C7 C8 C3 118.2(3) . . ?
C7 C8 H8 120.9 . . ?
C3 C8 H8 120.9 . . ?
C1 N5 C9 117.7(2) . . ?
C10 C9 C14 119.2(3) . . ?
C10 C9 N5 118.9(3) . . ?
C14 C9 N5 121.7(3) . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
F3 C11 C12 118.4(3) . . ?
F3 C11 C10 118.0(3) . . ?
C12 C11 C10 123.6(3) . . ?
C13 C12 C11 115.9(3) . . ?
C13 C12 H12 122.1 . . ?
C11 C12 H12 122.1 . . ?
F4 C13 C12 117.8(3) . . ?
F4 C13 C14 118.1(3) . . ?
C12 C13 C14 124.0(3) . . ?
C13 C14 C9 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C9 C14 H14 120.7 . . ?

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
N5 C1 N2 C2 -168.9(3) . . . . ?
N1 C1 N2 C2 11.4(5) . . . . ?
C1 N2 C2 N4 -3.2(5) . . . . ?
C1 N2 C2 N3 179.0(3) . . . . ?
N3 C2 N4 C3 -8.8(5) . . . . ?
N2 C2 N4 C3 173.7(3) . . . . ?
C2 N4 C3 C4 99.3(3) . . . . ?
C2 N4 C3 C8 -81.9(4) . . . . ?
C8 C3 C4 C5 -0.3(4) . . . . ?
N4 C3 C4 C5 178.5(3) . . . . ?
C3 C4 C5 F1 -179.7(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
F1 C5 C6 C7 -179.8(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C5 C6 C7 F2 178.8(3) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
F2 C7 C8 C3 -178.4(3) . . . . ?
C6 C7 C8 C3 1.2(5) . . . . ?
C4 C3 C8 C7 -0.6(4) . . . . ?
N4 C3 C8 C7 -179.4(3) . . . . ?
N1 C1 N5 C9 7.3(5) . . . . ?
N2 C1 N5 C9 -172.3(3) . . . . ?
C1 N5 C9 C10 -121.0(3) . . . . ?
C1 N5 C9 C14 64.1(4) . . . . ?
C14 C9 C10 C11 0.5(4) . . . . ?
N5 C9 C10 C11 -174.4(3) . . . . ?
C9 C10 C11 F3 179.8(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
F3 C11 C12 C13 179.7(3) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 F4 178.9(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
F4 C13 C14 C9 -178.7(2) . . . . ?
C12 C13 C14 C9 -0.2(5) . . . . ?
C10 C9 C14 C13 -0.3(4) . . . . ?
N5 C9 C14 C13 174.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B N4 0.88(4) 1.98(4) 2.675(4) 135(3) .
N1 H1B F4 0.88(4) 2.45(4) 3.010(3) 123(3) 2_745
N2 H2A N5 0.90(4) 2.13(4) 3.030(4) 173(3) 3_665
N3 H3B F2 0.88(4) 2.39(4) 3.033(3) 131(3) 3_755

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        75.25
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1578997'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H32 F4 N8 O2 Pt'
_chemical_formula_weight         819.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   7.45460(10)
_cell_length_b                   14.4536(3)
_cell_length_c                   15.5267(3)
_cell_angle_alpha                116.599(2)
_cell_angle_beta                 91.786(2)
_cell_angle_gamma                90.113(2)
_cell_volume                     1494.91(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    12537
_cell_measurement_theta_min      5.5810
_cell_measurement_theta_max      73.4990

_exptl_crystal_description       Rod
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2195
_exptl_crystal_size_mid          0.0574
_exptl_crystal_size_min          0.0527
_exptl_absorpt_coefficient_mu    9.391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            15036
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.185
_diffrn_reflns_theta_max         73.496
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5870
_reflns_number_gt                5728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+0.1576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5870
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C25A C 0.5336(5) 0.3714(3) 0.7785(3) 0.0156(7) Uani 0.91(4) 1 d . . P A 1
N6A N 0.3921(4) 0.3038(2) 0.6037(2) 0.0123(6) Uani 0.91(4) 1 d . . P A 1
N6B N 0.5336(5) 0.3714(3) 0.7785(3) 0.0156(7) Uani 0.09(4) 1 d . . P A 2
C25B C 0.3921(4) 0.3038(2) 0.6037(2) 0.0123(6) Uani 0.09(4) 1 d . . P A 2
C1 C 0.5532(5) 0.6757(3) 0.7980(2) 0.0135(6) Uani 1 1 d . . . . .
C2 C 0.4081(4) 0.6222(2) 0.6468(2) 0.0124(6) Uani 1 1 d . . . . .
C3 C 0.6751(4) 0.8574(2) 0.8928(2) 0.0149(6) Uani 1 1 d . . . . .
C4 C 0.6914(5) 0.8855(2) 0.8181(2) 0.0169(6) Uani 1 1 d . . . . .
H4 H 0.6595 0.8394 0.7547 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7561(5) 0.9834(3) 0.8411(2) 0.0176(6) Uani 1 1 d . . . . .
C6 C 0.8059(5) 1.0571(2) 0.9333(2) 0.0192(7) Uani 1 1 d . . . . .
H6 H 0.8513 1.1221 0.9462 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7829(5) 1.0261(2) 1.0045(2) 0.0183(6) Uani 1 1 d . . . . .
C8 C 0.7208(5) 0.9299(2) 0.9882(2) 0.0172(6) Uani 1 1 d . . . . .
H8 H 0.7092 0.9130 1.0390 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2820(4) 0.7528(2) 0.5957(2) 0.0134(6) Uani 1 1 d . . . . .
C10 C 0.2710(4) 0.8386(2) 0.6864(2) 0.0158(6) Uani 1 1 d . . . . .
H10 H 0.3038 0.8340 0.7427 0.019 Uiso 1 1 calc R U . . .
C11 C 0.2097(5) 0.9301(2) 0.6893(2) 0.0164(6) Uani 1 1 d . . . . .
C12 C 0.1566(5) 0.9435(2) 0.6100(2) 0.0164(6) Uani 1 1 d . . . . .
H12 H 0.1142 1.0061 0.6149 0.020 Uiso 1 1 calc R U . . .
C13 C 0.1710(5) 0.8570(3) 0.5224(2) 0.0162(6) Uani 1 1 d . . . . .
C14 C 0.2329(4) 0.7634(2) 0.5128(2) 0.0141(6) Uani 1 1 d . . . . .
H14 H 0.2421 0.7079 0.4520 0.017 Uiso 1 1 calc R U . . .
C15 C 0.3158(4) 0.2792(2) 0.5156(2) 0.0153(6) Uani 1 1 d . . . . .
H15 H 0.2921 0.3320 0.4984 0.018 Uiso 1 1 calc R U . A 1
C16 C 0.2720(5) 0.1781(2) 0.4502(2) 0.0188(6) Uani 1 1 d . . . . .
H16 H 0.2165 0.1636 0.3909 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3122(5) 0.0988(2) 0.4743(3) 0.0198(7) Uani 1 1 d . . . . .
H17 H 0.2876 0.0302 0.4309 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3892(5) 0.1236(2) 0.5641(3) 0.0193(6) Uani 1 1 d . . . . .
H18 H 0.4165 0.0712 0.5813 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4265(5) 0.2265(3) 0.6293(2) 0.0156(6) Uani 1 1 d . . . . .
C20 C 0.4992(5) 0.2630(3) 0.7276(2) 0.0157(6) Uani 1 1 d . . . . .
C21 C 0.5221(5) 0.1983(2) 0.7720(2) 0.0182(6) Uani 1 1 d . . . . .
H21 H 0.4987 0.1276 0.7372 0.022 Uiso 1 1 calc R U . . .
C22 C 0.5795(5) 0.2394(3) 0.8679(3) 0.0218(7) Uani 1 1 d . . . . .
H22 H 0.5942 0.1967 0.8978 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6150(5) 0.3454(3) 0.9190(2) 0.0201(6) Uani 1 1 d . . . . .
H23 H 0.6540 0.3733 0.9833 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5925(5) 0.4097(3) 0.8745(3) 0.0171(7) Uani 1 1 d . . . . .
H24 H 0.6174 0.4802 0.9099 0.020 Uiso 1 1 calc R U . A 1
C26 C 0.8614(5) 0.7202(3) 1.0787(2) 0.0212(7) Uani 1 1 d . . . . .
H26 H 0.8753 0.7915 1.1024 0.025 Uiso 1 1 calc R U . . .
C27 C 0.8900(5) 0.5698(3) 1.1094(2) 0.0218(7) Uani 1 1 d . . . . .
H27A H 0.8456 0.5347 1.0437 0.033 Uiso 1 1 calc R U . . .
H27B H 0.8062 0.5603 1.1506 0.033 Uiso 1 1 calc R U . . .
H27C H 1.0038 0.5418 1.1155 0.033 Uiso 1 1 calc R U . . .
C28 C 0.9876(5) 0.7439(3) 1.2337(3) 0.0262(8) Uani 1 1 d . . . . .
H28A H 0.9973 0.8144 1.2441 0.039 Uiso 1 1 calc R U . . .
H28B H 1.1045 0.7195 1.2402 0.039 Uiso 1 1 calc R U . . .
H28C H 0.9107 0.7400 1.2805 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1084(5) 0.3891(3) 0.3604(2) 0.0191(7) Uani 1 1 d . . . . .
H29 H 0.1092 0.3185 0.3422 0.023 Uiso 1 1 calc R U . . .
C30 C 0.0215(5) 0.5291(2) 0.3251(2) 0.0206(7) Uani 1 1 d . . . . .
H30A H 0.0241 0.5687 0.3940 0.031 Uiso 1 1 calc R U . . .
H30B H -0.0873 0.5426 0.2983 0.031 Uiso 1 1 calc R U . . .
H30C H 0.1228 0.5483 0.2996 0.031 Uiso 1 1 calc R U . . .
C31 C -0.0436(5) 0.3465(3) 0.2054(2) 0.0251(7) Uani 1 1 d . . . . .
H31A H 0.0210 0.3541 0.1563 0.038 Uiso 1 1 calc R U . . .
H31B H -0.1682 0.3600 0.1996 0.038 Uiso 1 1 calc R U . . .
H31C H -0.0311 0.2772 0.1978 0.038 Uiso 1 1 calc R U . . .
N1 N 0.5580(4) 0.5854(2) 0.8017(2) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.4830(4) 0.6961(2) 0.7291(2) 0.0151(6) Uani 1 1 d . . . . .
N3 N 0.3983(4) 0.5222(2) 0.6202(2) 0.0145(6) Uani 1 1 d . . . . .
N4 N 0.6236(4) 0.7586(2) 0.8798(2) 0.0164(5) Uani 1 1 d . . . . .
N5 N 0.3362(4) 0.6547(2) 0.5821(2) 0.0151(5) Uani 1 1 d . . . . .
N7 N 0.9121(4) 0.6800(2) 1.13724(19) 0.0193(6) Uani 1 1 d . . . . .
N8 N 0.0289(4) 0.4196(2) 0.30015(18) 0.0167(5) Uani 1 1 d . . . . .
O1 O 0.7977(4) 0.67230(19) 0.99595(16) 0.0235(5) Uani 1 1 d . . . . .
O2 O 0.1816(4) 0.44729(19) 0.43875(17) 0.0227(5) Uani 1 1 d . . . . .
F1 F 0.8269(3) 1.09550(15) 1.09624(14) 0.0277(5) Uani 1 1 d . . . . .
F2 F 0.7751(3) 1.00986(15) 0.76806(14) 0.0255(4) Uani 1 1 d . . . . .
F3 F 0.1999(3) 1.01343(14) 0.77710(13) 0.0242(4) Uani 1 1 d . . . . .
F4 F 0.1243(3) 0.86547(15) 0.44112(14) 0.0235(4) Uani 1 1 d . . . . .
Pt1 Pt 0.47221(2) 0.44797(2) 0.70146(2) 0.01055(7) Uani 1 1 d . . . . .
H1A H 0.638(6) 0.591(3) 0.859(3) 0.015(10) Uiso 1 1 d . . . . .
H3A H 0.341(7) 0.491(4) 0.568(4) 0.027(12) Uiso 1 1 d . . . . .
H4A H 0.672(8) 0.718(4) 0.916(4) 0.042(15) Uiso 1 1 d . . . . .
H5A H 0.301(6) 0.610(4) 0.535(4) 0.020(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C25A C24 1.394(5) . ?
C25A C20 1.422(5) . ?
C25A Pt1 2.004(4) . ?
N6A C15 1.355(5) . ?
N6A C19 1.365(4) . ?
N6A Pt1 2.028(3) . ?
N6B C24 1.394(5) . ?
N6B C20 1.422(5) . ?
N6B Pt1 2.004(4) . ?
C25B C15 1.355(5) . ?
C25B C19 1.365(4) . ?
C25B Pt1 2.028(3) . ?
C1 N2 1.325(5) . ?
C1 N1 1.333(4) . ?
C1 N4 1.386(4) . ?
C2 N3 1.314(4) . ?
C2 N2 1.349(4) . ?
C2 N5 1.381(4) . ?
C3 C4 1.398(4) . ?
C3 N4 1.401(4) . ?
C3 C8 1.410(4) . ?
C4 C5 1.377(5) . ?
C5 F2 1.360(4) . ?
C5 C6 1.386(5) . ?
C6 C7 1.381(5) . ?
C7 F1 1.355(4) . ?
C7 C8 1.373(5) . ?
C9 N5 1.398(4) . ?
C9 C14 1.402(4) . ?
C9 C10 1.404(4) . ?
C10 C11 1.383(4) . ?
C11 F3 1.360(3) . ?
C11 C12 1.376(5) . ?
C12 C13 1.382(5) . ?
C13 F4 1.356(4) . ?
C13 C14 1.375(5) . ?
C15 C16 1.387(4) . ?
C16 C17 1.387(5) . ?
C17 C18 1.379(5) . ?
C18 C19 1.396(5) . ?
C19 C20 1.460(5) . ?
C20 C21 1.395(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.394(5) . ?
C23 C24 1.392(5) . ?
C26 O1 1.233(4) . ?
C26 N7 1.326(5) . ?
C27 N7 1.460(4) . ?
C28 N7 1.456(5) . ?
C29 O2 1.235(5) . ?
C29 N8 1.325(5) . ?
C30 N8 1.452(4) . ?
C31 N8 1.460(4) . ?
N1 Pt1 1.985(3) . ?
N3 Pt1 2.054(3) . ?

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
C24 C25A C20 116.7(3) . . ?
C24 C25A Pt1 129.5(3) . . ?
C20 C25A Pt1 113.7(3) . . ?
C15 N6A C19 119.0(3) . . ?
C15 N6A Pt1 125.2(2) . . ?
C19 N6A Pt1 115.7(2) . . ?
C24 N6B C20 116.7(3) . . ?
C24 N6B Pt1 129.5(3) . . ?
C20 N6B Pt1 113.7(3) . . ?
C15 C25B C19 119.0(3) . . ?
C15 C25B Pt1 125.2(2) . . ?
C19 C25B Pt1 115.7(2) . . ?
N2 C1 N1 128.5(3) . . ?
N2 C1 N4 117.1(3) . . ?
N1 C1 N4 114.4(3) . . ?
N3 C2 N2 127.4(3) . . ?
N3 C2 N5 116.1(3) . . ?
N2 C2 N5 116.4(3) . . ?
C4 C3 N4 124.5(3) . . ?
C4 C3 C8 119.6(3) . . ?
N4 C3 C8 115.8(3) . . ?
C5 C4 C3 118.0(3) . . ?
F2 C5 C4 117.9(3) . . ?
F2 C5 C6 117.2(3) . . ?
C4 C5 C6 124.9(3) . . ?
C7 C6 C5 114.6(3) . . ?
F1 C7 C8 118.3(3) . . ?
F1 C7 C6 117.2(3) . . ?
C8 C7 C6 124.5(3) . . ?
C7 C8 C3 118.4(3) . . ?
N5 C9 C14 116.8(3) . . ?
N5 C9 C10 124.0(3) . . ?
C14 C9 C10 119.2(3) . . ?
C11 C10 C9 117.7(3) . . ?
F3 C11 C12 117.2(3) . . ?
F3 C11 C10 117.8(3) . . ?
C12 C11 C10 125.0(3) . . ?
C11 C12 C13 115.0(3) . . ?
F4 C13 C14 118.1(3) . . ?
F4 C13 C12 118.1(3) . . ?
C14 C13 C12 123.8(3) . . ?
C13 C14 C9 119.1(3) . . ?
C25B C15 C16 122.3(3) . . ?
N6A C15 C16 122.3(3) . . ?
C17 C16 C15 119.1(3) . . ?
C18 C17 C16 118.8(3) . . ?
C17 C18 C19 120.6(3) . . ?
C25B C19 C18 120.2(3) . . ?
N6A C19 C18 120.2(3) . . ?
C25B C19 C20 114.0(3) . . ?
N6A C19 C20 114.0(3) . . ?
C18 C19 C20 125.8(3) . . ?
C21 C20 C25A 121.6(3) . . ?
C21 C20 N6B 121.6(3) . . ?
C21 C20 C19 123.0(3) . . ?
C25A C20 C19 115.2(3) . . ?
N6B C20 C19 115.2(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 119.4(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25A 121.7(3) . . ?
C23 C24 N6B 121.7(3) . . ?
O1 C26 N7 126.3(3) . . ?
O2 C29 N8 125.0(3) . . ?
C1 N1 Pt1 127.8(2) . . ?
C1 N2 C2 122.5(3) . . ?
C2 N3 Pt1 126.8(2) . . ?
C1 N4 C3 129.2(3) . . ?
C2 N5 C9 130.6(3) . . ?
C26 N7 C28 121.8(3) . . ?
C26 N7 C27 121.7(3) . . ?
C28 N7 C27 116.5(3) . . ?
C29 N8 C30 120.0(3) . . ?
C29 N8 C31 122.3(3) . . ?
C30 N8 C31 117.6(3) . . ?
N1 Pt1 C25A 95.51(14) . . ?
N1 Pt1 N6B 95.51(14) . . ?
N1 Pt1 N6A 176.57(10) . . ?
C25A Pt1 N6A 81.14(13) . . ?
N1 Pt1 C25B 176.57(10) . . ?
N6B Pt1 C25B 81.14(13) . . ?
N1 Pt1 N3 86.63(12) . . ?
C25A Pt1 N3 177.25(11) . . ?
N6B Pt1 N3 177.25(11) . . ?
N6A Pt1 N3 96.74(12) . . ?
C25B Pt1 N3 96.74(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 N2 0.93 2.32 2.877(4) 117.8 .
C8 H8 F3 0.93 2.63 3.389(4) 139.6 2_677
C10 H10 N2 0.93 2.33 2.889(5) 117.8 .
C10 H10 F1 0.93 2.47 3.179(3) 132.7 2_677
C15 H15 N3 0.93 2.65 3.188(4) 117.9 .
C15 H15 O2 0.93 2.38 3.295(4) 168.9 .
C16 H16 F2 0.93 2.62 3.265(4) 127.2 2_666
C31 H31A O1 0.96 2.64 3.578(4) 166.6 2_666
C31 H31C F1 0.96 2.58 3.368(4) 138.9 1_444
N1 H1A O1 1.03(5) 2.21(5) 3.183(4) 156(3) .
N3 H3A O2 0.84(6) 2.13(6) 2.949(4) 166(5) .
N4 H4A O1 1.03(6) 1.88(6) 2.892(4) 166(5) .
N5 H5A O2 0.76(5) 2.31(5) 3.021(4) 155(4) .

_refine_diff_density_max         1.277
_refine_diff_density_min         -2.571
_refine_diff_density_rms         0.191

