# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_Cu203b
_database_code_depnum_ccdc_archive 'CCDC 1832464'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00558C 2018
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 Cl2 Cu N3 O, C2 H3 N'
_chemical_formula_sum            'C28 H22 Cl2 Cu N4 O'
_chemical_formula_weight         564.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.2767(3)
_cell_length_b                   12.0071(7)
_cell_length_c                   14.7218(6)
_cell_angle_alpha                83.765(4)
_cell_angle_beta                 88.612(3)
_cell_angle_gamma                81.976(4)
_cell_volume                     1266.09(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3643
_cell_measurement_theta_min      3.7290
_cell_measurement_theta_max      27.3620

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11592
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.313
_diffrn_reflns_theta_max         29.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5914
_reflns_number_gt                4059
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0369P)²+0.2308P] 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_number_reflns         5914
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_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
Cu1 Cu 0.44920(5) 0.29403(3) 0.37751(2) 0.03472(12) Uani 1 1 d . . . . .
Cl1 Cl 0.48996(13) 0.39369(7) 0.24258(5) 0.0561(3) Uani 1 1 d . . . . .
Cl2 Cl 0.16289(10) 0.20874(6) 0.36273(5) 0.0438(2) Uani 1 1 d . . . . .
O1 O 0.7675(3) -0.0483(2) 1.04360(14) 0.0575(7) Uani 1 1 d . . . . .
N1 N 0.6372(3) 0.1549(2) 0.35912(15) 0.0339(6) Uani 1 1 d . . . . .
N2 N 0.5106(3) 0.23499(19) 0.50387(14) 0.0288(5) Uani 1 1 d . . . . .
N3 N 0.3222(3) 0.4230(2) 0.44602(16) 0.0357(6) Uani 1 1 d . . . . .
C1 C 0.6936(4) 0.1200(3) 0.2787(2) 0.0459(8) Uani 1 1 d . . . . .
H1 H 0.6582 0.1665 0.2256 0.055 Uiso 1 1 calc R U . . .
C2 C 0.8017(5) 0.0180(3) 0.2715(2) 0.0491(9) Uani 1 1 d . . . . .
H2 H 0.8405 -0.0035 0.2145 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8514(4) -0.0514(3) 0.3494(2) 0.0418(8) Uani 1 1 d . . . . .
H3 H 0.9219 -0.1216 0.3458 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7963(4) -0.0167(2) 0.43357(19) 0.0353(7) Uani 1 1 d . . . . .
H4 H 0.8299 -0.0627 0.4872 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6906(4) 0.0874(2) 0.43610(17) 0.0295(6) Uani 1 1 d . . . . .
C6 C 0.6243(4) 0.1373(2) 0.52130(17) 0.0289(6) Uani 1 1 d . . . . .
C7 C 0.6742(4) 0.0954(2) 0.60927(17) 0.0305(6) Uani 1 1 d . . . . .
H7 H 0.7577 0.0294 0.6199 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5988(4) 0.1527(2) 0.68363(18) 0.0324(6) Uani 1 1 d . . . . .
C9 C 0.4735(4) 0.2516(3) 0.66225(19) 0.0357(7) Uani 1 1 d . . . . .
H9 H 0.4139 0.2894 0.7089 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4383(4) 0.2931(2) 0.57219(18) 0.0309(6) Uani 1 1 d . . . . .
C11 C 0.3323(4) 0.4034(2) 0.5385(2) 0.0329(7) Uani 1 1 d . . . . .
C12 C 0.2574(4) 0.4844(3) 0.5939(2) 0.0437(8) Uani 1 1 d . . . . .
H12 H 0.2680 0.4706 0.6570 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1665(4) 0.5861(3) 0.5542(3) 0.0533(10) Uani 1 1 d . . . . .
H13 H 0.1149 0.6414 0.5904 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1531(4) 0.6048(3) 0.4615(3) 0.0508(9) Uani 1 1 d . . . . .
H14 H 0.0913 0.6726 0.4340 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2324(4) 0.5218(3) 0.4086(2) 0.0435(8) Uani 1 1 d . . . . .
H15 H 0.2230 0.5350 0.3453 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6504(4) 0.1053(3) 0.77844(18) 0.0345(7) Uani 1 1 d . . . . .
C17 C 0.6904(4) -0.0102(3) 0.79622(19) 0.0417(8) Uani 1 1 d . . . . .
H17 H 0.6891 -0.0539 0.7479 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7330(4) -0.0654(3) 0.8832(2) 0.0452(8) Uani 1 1 d . . . . .
H18 H 0.7626 -0.1437 0.8915 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7309(4) -0.0038(3) 0.9558(2) 0.0420(8) Uani 1 1 d . . . . .
C20 C 0.6904(4) 0.1160(3) 0.94296(18) 0.0373(7) Uani 1 1 d . . . . .
C21 C 0.6823(5) 0.1801(3) 1.0183(2) 0.0515(9) Uani 1 1 d . . . . .
H21 H 0.7012 0.1428 1.0768 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6473(5) 0.2952(3) 1.0074(2) 0.0583(10) Uani 1 1 d . . . . .
H22 H 0.6367 0.3356 1.0581 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6276(5) 0.3517(3) 0.9197(2) 0.0530(9) Uani 1 1 d . . . . .
H23 H 0.6102 0.4304 0.9119 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6337(4) 0.2928(3) 0.8449(2) 0.0440(8) Uani 1 1 d . . . . .
H24 H 0.6233 0.3323 0.7869 0.053 Uiso 1 1 calc R U . . .
C25 C 0.6555(4) 0.1731(3) 0.85369(18) 0.0346(7) Uani 1 1 d . . . . .
C26 C 0.8138(5) -0.1679(3) 1.0622(2) 0.0615(11) Uani 1 1 d . . . . .
H26A H 0.7170 -0.2045 1.0404 0.092 Uiso 1 1 calc R U . . .
H26B H 0.8272 -0.1876 1.1269 0.092 Uiso 1 1 calc R U . . .
H26C H 0.9284 -0.1920 1.0319 0.092 Uiso 1 1 calc R U . . .
N4 N 0.0744(10) 0.3998(6) 0.7987(5) 0.188(4) Uani 1 1 d . . . . .
C27 C 0.0346(9) 0.4871(8) 0.8230(6) 0.139(4) Uani 1 1 d . . . . .
C28 C -0.0221(9) 0.5989(7) 0.8493(5) 0.152(3) Uani 1 1 d . . . . .
H28A H -0.1401 0.6291 0.8225 0.229 Uiso 1 1 calc R U . . .
H28B H 0.0685 0.6470 0.8282 0.229 Uiso 1 1 calc R U . . .
H28C H -0.0327 0.5952 0.9146 0.229 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
Cu1 N2 1.956(2) . ?
Cu1 N3 2.040(2) . ?
Cu1 N1 2.044(2) . ?
Cu1 Cl1 2.2405(8) . ?
Cu1 Cl2 2.4704(9) . ?
O1 C19 1.362(3) . ?
O1 C26 1.426(4) . ?
N1 C1 1.334(3) . ?
N1 C5 1.351(3) . ?
N2 C10 1.341(3) . ?
N2 C6 1.342(3) . ?
N3 C15 1.341(3) . ?
N3 C11 1.358(4) . ?
C1 C2 1.373(4) . ?
C2 C3 1.367(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.489(4) . ?
C6 C7 1.376(4) . ?
C7 C8 1.415(4) . ?
C8 C9 1.403(4) . ?
C8 C16 1.485(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.479(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.362(5) . ?
C14 C15 1.385(5) . ?
C16 C17 1.374(4) . ?
C16 C25 1.448(4) . ?
C17 C18 1.398(4) . ?
C18 C19 1.363(4) . ?
C19 C20 1.420(4) . ?
C20 C21 1.413(4) . ?
C20 C25 1.426(4) . ?
C21 C22 1.362(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.369(4) . ?
C24 C25 1.416(4) . ?
N4 C27 1.141(12) . ?
C27 C28 1.440(11) . ?

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 Cu1 N3 79.05(9) . . ?
N2 Cu1 N1 78.55(9) . . ?
N3 Cu1 N1 155.72(9) . . ?
N2 Cu1 Cl1 155.21(8) . . ?
N3 Cu1 Cl1 98.38(7) . . ?
N1 Cu1 Cl1 98.01(7) . . ?
N2 Cu1 Cl2 98.96(7) . . ?
N3 Cu1 Cl2 94.47(7) . . ?
N1 Cu1 Cl2 98.14(8) . . ?
Cl1 Cu1 Cl2 105.83(3) . . ?
C19 O1 C26 118.5(3) . . ?
C1 N1 C5 118.4(2) . . ?
C1 N1 Cu1 125.70(19) . . ?
C5 N1 Cu1 115.44(17) . . ?
C10 N2 C6 120.7(2) . . ?
C10 N2 Cu1 119.39(17) . . ?
C6 N2 Cu1 119.86(18) . . ?
C15 N3 C11 118.8(3) . . ?
C15 N3 Cu1 126.4(2) . . ?
C11 N3 Cu1 114.82(17) . . ?
N1 C1 C2 122.5(3) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C4 119.7(3) . . ?
C5 C4 C3 118.4(3) . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 113.3(2) . . ?
C4 C5 C6 124.7(2) . . ?
N2 C6 C7 121.1(2) . . ?
N2 C6 C5 112.1(2) . . ?
C7 C6 C5 126.7(2) . . ?
C6 C7 C8 120.1(2) . . ?
C9 C8 C7 116.7(2) . . ?
C9 C8 C16 123.7(2) . . ?
C7 C8 C16 119.6(2) . . ?
C10 C9 C8 120.3(3) . . ?
N2 C10 C9 120.8(2) . . ?
N2 C10 C11 112.3(2) . . ?
C9 C10 C11 126.8(3) . . ?
N3 C11 C12 121.4(3) . . ?
N3 C11 C10 114.1(2) . . ?
C12 C11 C10 124.4(3) . . ?
C11 C12 C13 119.1(3) . . ?
C14 C13 C12 119.5(3) . . ?
C13 C14 C15 119.4(3) . . ?
N3 C15 C14 121.8(3) . . ?
C17 C16 C25 118.1(3) . . ?
C17 C16 C8 117.9(3) . . ?
C25 C16 C8 124.0(3) . . ?
C16 C17 C18 123.4(3) . . ?
C19 C18 C17 119.5(3) . . ?
C18 C19 O1 124.8(3) . . ?
C18 C19 C20 120.4(3) . . ?
O1 C19 C20 114.9(3) . . ?
C21 C20 C25 119.2(3) . . ?
C21 C20 C19 120.6(3) . . ?
C25 C20 C19 120.2(3) . . ?
C22 C21 C20 121.5(3) . . ?
C21 C22 C23 119.5(3) . . ?
C24 C23 C22 120.7(3) . . ?
C23 C24 C25 121.6(3) . . ?
C24 C25 C20 117.1(3) . . ?
C24 C25 C16 124.7(3) . . ?
C20 C25 C16 118.2(3) . . ?
N4 C27 C28 176.8(9) . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.069

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Au27d
_database_code_depnum_ccdc_archive 'CCDC 1823066'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00558C 2018
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H17 Au Cl N3 O, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C24 H20 Au Cl F12 N4 O P2'
_chemical_formula_weight         902.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   15.2102(8)
_cell_length_b                   12.3174(5)
_cell_length_c                   17.3958(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.289(5)
_cell_angle_gamma                90
_cell_volume                     3076.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5564
_cell_measurement_theta_min      3.5880
_cell_measurement_theta_max      27.1850

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17342
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.308
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7361
_reflns_number_gt                5106
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0622P)²+6.4284P] 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_number_reflns         7361
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Au1 Au 0.19545(2) 0.06656(2) 0.81725(2) 0.05248(12) Uani 1 1 d . . . . .
Cl1 Cl 0.11613(18) 0.2113(2) 0.75034(17) 0.1016(9) Uani 1 1 d . . . . .
O1 O 0.5781(5) -0.5472(6) 1.1748(5) 0.111(3) Uani 1 1 d . . . . .
N1 N 0.3212(4) 0.1041(5) 0.8082(3) 0.0547(14) Uani 1 1 d . . . . .
N2 N 0.2656(4) -0.0567(4) 0.8766(3) 0.0439(12) Uani 1 1 d . . . . .
N3 N 0.0934(4) -0.0068(5) 0.8487(3) 0.0510(13) Uani 1 1 d . . . . .
C1 C 0.3434(7) 0.1890(7) 0.7707(4) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.2970 0.2373 0.7423 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4336(7) 0.2063(8) 0.7732(5) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.4482 0.2668 0.7478 0.092 Uiso 1 1 calc R U . . .
C3 C 0.5014(6) 0.1344(8) 0.8130(5) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.5626 0.1455 0.8150 0.089 Uiso 1 1 calc R U . . .
C4 C 0.4786(6) 0.0457(7) 0.8500(5) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.5245 -0.0039 0.8770 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3889(5) 0.0295(6) 0.8475(4) 0.0519(16) Uani 1 1 d . . . . .
C6 C 0.3564(5) -0.0612(6) 0.8861(4) 0.0481(15) Uani 1 1 d . . . . .
C7 C 0.4086(4) -0.1446(6) 0.9317(4) 0.0491(16) Uani 1 1 d . . . . .
H7 H 0.4718 -0.1494 0.9388 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3668(4) -0.2222(5) 0.9675(4) 0.0464(15) Uani 1 1 d . . . . .
C9 C 0.2714(4) -0.2107(5) 0.9558(4) 0.0469(15) Uani 1 1 d . . . . .
H9 H 0.2419 -0.2605 0.9792 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2212(4) -0.1264(6) 0.9101(4) 0.0438(14) Uani 1 1 d . . . . .
C11 C 0.1228(4) -0.0986(6) 0.8946(4) 0.0469(15) Uani 1 1 d . . . . .
C12 C 0.0632(5) -0.1547(6) 0.9247(4) 0.0566(17) Uani 1 1 d . . . . .
H12 H 0.0828 -0.2175 0.9553 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0256(5) -0.1162(8) 0.9088(5) 0.073(2) Uani 1 1 d . . . . .
H13 H -0.0667 -0.1527 0.9292 0.087 Uiso 1 1 calc R U . . .
C14 C -0.0547(5) -0.0233(8) 0.8626(5) 0.072(2) Uani 1 1 d . . . . .
H14 H -0.1150 0.0027 0.8517 0.087 Uiso 1 1 calc R U . . .
C15 C 0.0062(5) 0.0295(7) 0.8334(5) 0.064(2) Uani 1 1 d . . . . .
H15 H -0.0131 0.0919 0.8022 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4221(5) -0.3098(6) 1.0190(4) 0.0531(16) Uani 1 1 d . . . . .
C17 C 0.5153(5) -0.3250(6) 1.0277(5) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.5423 -0.2809 0.9983 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5693(6) -0.4027(7) 1.0782(5) 0.070(2) Uani 1 1 d . . . . .
H18 H 0.6316 -0.4105 1.0826 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5315(6) -0.4678(8) 1.1216(5) 0.076(2) Uani 1 1 d . . . . .
C20 C 0.4386(7) -0.4566(9) 1.1126(6) 0.090(3) Uani 1 1 d . . . . .
H20 H 0.4118 -0.5032 1.1405 0.108 Uiso 1 1 calc R U . . .
C21 C 0.3854(6) -0.3788(8) 1.0637(6) 0.080(3) Uani 1 1 d . . . . .
H21 H 0.3233 -0.3716 1.0601 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6772(8) -0.5552(9) 1.1912(8) 0.118(4) Uani 1 1 d . . . . .
H22A H 0.6894 -0.5645 1.1409 0.177 Uiso 1 1 calc R U . . .
H22B H 0.7012 -0.6164 1.2260 0.177 Uiso 1 1 calc R U . . .
H22C H 0.7069 -0.4901 1.2176 0.177 Uiso 1 1 calc R U . . .
P1 P 0.17127(18) -0.1881(2) 0.65903(12) 0.0717(6) Uani 1 1 d . . . . .
F1 F 0.1128(5) -0.0947(6) 0.6792(4) 0.122(2) Uani 1 1 d . . . . .
F2 F 0.2304(6) -0.2806(6) 0.6384(4) 0.149(3) Uani 1 1 d . . . . .
F3 F 0.0787(6) -0.2546(6) 0.6172(5) 0.142(3) Uani 1 1 d . . . . .
F4 F 0.1594(5) -0.1398(5) 0.5725(3) 0.1094(19) Uani 1 1 d . . . . .
F5 F 0.2600(5) -0.1189(9) 0.6984(5) 0.171(4) Uani 1 1 d . . . . .
F6 F 0.1820(8) -0.2384(8) 0.7438(4) 0.187(4) Uani 1 1 d . . . . .
P2 P 0.28786(14) 0.1502(2) 1.05662(12) 0.0665(6) Uani 1 1 d . . . . .
F7 F 0.2817(9) 0.2435(12) 1.0088(16) 0.399(15) Uani 1 1 d . . . . .
F8 F 0.3014(11) 0.0611(16) 1.1037(14) 0.427(18) Uani 1 1 d . . . . .
F9 F 0.2371(6) 0.2006(14) 1.1057(7) 0.305(10) Uani 1 1 d . . . . .
F10 F 0.1935(4) 0.1135(9) 1.0018(5) 0.180(4) Uani 1 1 d . . . . .
F11 F 0.3428(5) 0.1026(9) 1.0058(5) 0.189(5) Uani 1 1 d . . . . .
F12 F 0.3856(5) 0.1901(11) 1.1066(5) 0.216(6) Uani 1 1 d . . . . .
N4 N 0.1283(14) -0.0713(17) 0.3758(11) 0.196(8) Uani 1 1 d . . . . .
C23 C 0.1057(13) 0.0851(12) 0.4590(13) 0.178(8) Uani 1 1 d . . . . .
H23A H 0.0410 0.1047 0.4410 0.267 Uiso 1 1 calc R U . . .
H23B H 0.1422 0.1463 0.4533 0.267 Uiso 1 1 calc R U . . .
H23C H 0.1247 0.0634 0.5151 0.267 Uiso 1 1 calc R U . . .
C24 C 0.1193(12) -0.0008(15) 0.4118(12) 0.136(6) 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
Au1 N2 1.945(5) . ?
Au1 N3 2.021(6) . ?
Au1 N1 2.024(6) . ?
Au1 Cl1 2.249(2) . ?
O1 C19 1.372(9) . ?
O1 C22 1.442(13) . ?
N1 C1 1.334(9) . ?
N1 C5 1.380(9) . ?
N2 C6 1.336(8) . ?
N2 C10 1.340(8) . ?
N3 C15 1.341(9) . ?
N3 C11 1.371(9) . ?
C1 C2 1.375(12) . ?
C2 C3 1.362(12) . ?
C3 C4 1.371(11) . ?
C4 C5 1.365(10) . ?
C5 C6 1.471(10) . ?
C6 C7 1.378(9) . ?
C7 C8 1.403(9) . ?
C8 C9 1.405(9) . ?
C8 C16 1.475(9) . ?
C9 C10 1.375(9) . ?
C10 C11 1.471(8) . ?
C11 C12 1.373(10) . ?
C12 C13 1.372(10) . ?
C13 C14 1.384(13) . ?
C14 C15 1.359(12) . ?
C16 C17 1.387(9) . ?
C16 C21 1.389(10) . ?
C17 C18 1.373(10) . ?
C18 C19 1.353(12) . ?
C19 C20 1.377(12) . ?
C20 C21 1.357(12) . ?
P1 F5 1.551(8) . ?
P1 F6 1.557(6) . ?
P1 F1 1.563(6) . ?
P1 F2 1.565(6) . ?
P1 F4 1.573(6) . ?
P1 F3 1.583(7) . ?
P2 F8 1.343(10) . ?
P2 F7 1.404(12) . ?
P2 F9 1.465(7) . ?
P2 F10 1.506(6) . ?
P2 F11 1.520(6) . ?
P2 F12 1.535(7) . ?
N4 C24 1.11(2) . ?
C23 C24 1.40(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 Au1 N3 81.0(2) . . ?
N2 Au1 N1 81.5(2) . . ?
N3 Au1 N1 162.3(2) . . ?
N2 Au1 Cl1 178.89(18) . . ?
N3 Au1 Cl1 99.55(17) . . ?
N1 Au1 Cl1 97.94(18) . . ?
C19 O1 C22 117.1(8) . . ?
C1 N1 C5 119.7(7) . . ?
C1 N1 Au1 128.0(6) . . ?
C5 N1 Au1 112.3(5) . . ?
C6 N2 C10 124.7(5) . . ?
C6 N2 Au1 117.5(4) . . ?
C10 N2 Au1 117.6(4) . . ?
C15 N3 C11 120.1(7) . . ?
C15 N3 Au1 126.5(5) . . ?
C11 N3 Au1 113.3(4) . . ?
N1 C1 C2 121.2(8) . . ?
C3 C2 C1 119.7(8) . . ?
C2 C3 C4 119.4(8) . . ?
C5 C4 C3 120.5(8) . . ?
C4 C5 N1 119.5(7) . . ?
C4 C5 C6 125.4(7) . . ?
N1 C5 C6 115.1(6) . . ?
N2 C6 C7 118.5(6) . . ?
N2 C6 C5 113.7(6) . . ?
C7 C6 C5 127.8(6) . . ?
C6 C7 C8 120.2(6) . . ?
C7 C8 C9 117.7(6) . . ?
C7 C8 C16 121.1(6) . . ?
C9 C8 C16 121.1(6) . . ?
C10 C9 C8 120.6(6) . . ?
N2 C10 C9 118.1(6) . . ?
N2 C10 C11 113.6(6) . . ?
C9 C10 C11 128.2(6) . . ?
C12 C11 N3 120.5(6) . . ?
C12 C11 C10 124.9(6) . . ?
N3 C11 C10 114.5(6) . . ?
C11 C12 C13 118.6(7) . . ?
C12 C13 C14 120.5(8) . . ?
C15 C14 C13 119.1(7) . . ?
N3 C15 C14 121.2(8) . . ?
C17 C16 C21 116.2(7) . . ?
C17 C16 C8 121.5(6) . . ?
C21 C16 C8 122.2(6) . . ?
C18 C17 C16 122.6(7) . . ?
C19 C18 C17 119.7(7) . . ?
C18 C19 O1 125.4(8) . . ?
C18 C19 C20 119.1(7) . . ?
O1 C19 C20 115.5(8) . . ?
C21 C20 C19 121.4(8) . . ?
C20 C21 C16 121.1(8) . . ?
F5 P1 F6 89.8(6) . . ?
F5 P1 F1 88.4(4) . . ?
F6 P1 F1 88.2(5) . . ?
F5 P1 F2 91.1(5) . . ?
F6 P1 F2 92.2(4) . . ?
F1 P1 F2 179.3(5) . . ?
F5 P1 F4 91.3(5) . . ?
F6 P1 F4 178.7(5) . . ?
F1 P1 F4 92.5(4) . . ?
F2 P1 F4 87.1(4) . . ?
F5 P1 F3 177.8(6) . . ?
F6 P1 F3 91.7(5) . . ?
F1 P1 F3 89.9(4) . . ?
F2 P1 F3 90.5(5) . . ?
F4 P1 F3 87.2(4) . . ?
F8 P2 F7 175.3(8) . . ?
F8 P2 F9 89.7(12) . . ?
F7 P2 F9 93.0(12) . . ?
F8 P2 F10 93.6(10) . . ?
F7 P2 F10 90.4(9) . . ?
F9 P2 F10 85.5(4) . . ?
F8 P2 F11 92.1(11) . . ?
F7 P2 F11 85.0(10) . . ?
F9 P2 F11 177.4(8) . . ?
F10 P2 F11 96.2(4) . . ?
F8 P2 F12 89.5(10) . . ?
F7 P2 F12 86.3(9) . . ?
F9 P2 F12 97.6(4) . . ?
F10 P2 F12 175.6(5) . . ?
F11 P2 F12 80.6(4) . . ?
N4 C24 C23 177(2) . . ?

_refine_diff_density_max         1.173
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.119

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_PtSKM67OTf3
_database_code_depnum_ccdc_archive 'CCDC 1823063'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00558C 2018
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 Cl N3 O Pt, C F3 O3 S'
_chemical_formula_sum            'C27 H19 Cl F3 N3 O4 Pt S'
_chemical_formula_weight         769.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   11.8647(7)
_cell_length_b                   14.5225(8)
_cell_length_c                   15.1167(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.526(5)
_cell_angle_gamma                90
_cell_volume                     2596.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4709
_cell_measurement_theta_min      3.8890
_cell_measurement_theta_max      29.0420

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.02707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14217
_diffrn_reflns_av_unetI/netI     0.1447
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.292
_diffrn_reflns_theta_max         29.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6152
_reflns_number_gt                3473
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0165P)²] 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_number_reflns         6152
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.006
_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
Pt1 Pt 0.07500(3) 0.13476(2) 0.07338(2) 0.04196(11) Uani 1 1 d . . . . .
Cl1 Cl 0.12714(19) 0.11774(15) 0.22163(12) 0.0651(6) Uani 1 1 d . . . . .
O1 O -0.1612(5) 0.1702(4) -0.5966(3) 0.0617(16) Uani 1 1 d . . . . .
N1 N 0.2218(5) 0.1817(4) 0.0335(4) 0.0455(16) Uani 1 1 d . . . . .
N2 N 0.0345(5) 0.1421(4) -0.0524(3) 0.0352(13) Uani 1 1 d . . . . .
N3 N -0.0860(5) 0.0932(4) 0.0737(4) 0.0456(16) Uani 1 1 d . . . . .
C1 C 0.3171(7) 0.2011(6) 0.0830(5) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.3188 0.1925 0.1440 0.075 Uiso 1 1 calc R U . . .
C2 C 0.4126(8) 0.2332(7) 0.0477(7) 0.080(3) Uani 1 1 d . . . . .
H2 H 0.4775 0.2463 0.0841 0.096 Uiso 1 1 calc R U . . .
C3 C 0.4106(7) 0.2457(7) -0.0428(7) 0.083(3) Uani 1 1 d . . . . .
H3 H 0.4746 0.2668 -0.0681 0.099 Uiso 1 1 calc R U . . .
C4 C 0.3132(6) 0.2268(6) -0.0958(6) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.3105 0.2361 -0.1568 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2207(6) 0.1940(5) -0.0571(5) 0.0444(19) Uani 1 1 d . . . . .
C6 C 0.1112(6) 0.1709(5) -0.1059(5) 0.0414(18) Uani 1 1 d . . . . .
C7 C 0.0850(6) 0.1736(5) -0.1960(4) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.1381 0.1950 -0.2332 0.055 Uiso 1 1 calc R U . . .
C8 C -0.0219(6) 0.1441(5) -0.2323(4) 0.0420(18) Uani 1 1 d . . . . .
C9 C -0.1009(6) 0.1149(5) -0.1730(4) 0.0389(18) Uani 1 1 d . . . . .
H9 H -0.1727 0.0953 -0.1941 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0695(6) 0.1158(5) -0.0829(4) 0.0394(17) Uani 1 1 d . . . . .
C11 C -0.1413(6) 0.0891(5) -0.0101(5) 0.0439(18) Uani 1 1 d . . . . .
C12 C -0.2528(6) 0.0629(6) -0.0216(5) 0.053(2) Uani 1 1 d . . . . .
H12 H -0.2891 0.0602 -0.0783 0.064 Uiso 1 1 calc R U . . .
C13 C -0.3113(7) 0.0404(6) 0.0516(6) 0.066(3) Uani 1 1 d . . . . .
H13 H -0.3867 0.0223 0.0446 0.080 Uiso 1 1 calc R U . . .
C14 C -0.2556(8) 0.0455(6) 0.1338(6) 0.066(3) Uani 1 1 d . . . . .
H14 H -0.2936 0.0312 0.1836 0.079 Uiso 1 1 calc R U . . .
C15 C -0.1440(7) 0.0715(6) 0.1441(5) 0.059(2) Uani 1 1 d . . . . .
H15 H -0.1076 0.0742 0.2008 0.071 Uiso 1 1 calc R U . . .
C16 C -0.0581(6) 0.1488(5) -0.3290(4) 0.0399(18) Uani 1 1 d . . . . .
C17 C -0.1639(6) 0.1745(5) -0.3561(5) 0.049(2) Uani 1 1 d . . . . .
H17 H -0.2130 0.1874 -0.3127 0.059 Uiso 1 1 calc R U . . .
C18 C -0.2052(6) 0.1833(5) -0.4444(5) 0.049(2) Uani 1 1 d . . . . .
H18 H -0.2795 0.2016 -0.4589 0.059 Uiso 1 1 calc R U . . .
C19 C -0.1348(6) 0.1646(4) -0.5093(5) 0.0374(17) Uani 1 1 d . . . . .
C20 C -0.0228(6) 0.1335(5) -0.4860(4) 0.0379(16) Uani 1 1 d . . . . .
C21 C 0.0496(6) 0.1096(5) -0.5535(5) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.0230 0.1145 -0.6129 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1569(7) 0.0797(6) -0.5322(5) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.2046 0.0679 -0.5768 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1954(6) 0.0667(5) -0.4432(5) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.2675 0.0432 -0.4292 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1283(6) 0.0881(5) -0.3765(5) 0.0441(19) Uani 1 1 d . . . . .
H24 H 0.1560 0.0792 -0.3178 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0180(6) 0.1233(5) -0.3948(4) 0.0371(17) Uani 1 1 d . . . . .
C26 C -0.2797(7) 0.1908(7) -0.6252(6) 0.083(3) Uani 1 1 d . . . . .
H26A H -0.2905 0.1872 -0.6887 0.124 Uiso 1 1 calc R U . . .
H26B H -0.2980 0.2517 -0.6062 0.124 Uiso 1 1 calc R U . . .
H26C H -0.3280 0.1469 -0.5994 0.124 Uiso 1 1 calc R U . . .
S1 S 0.50224(19) 0.0994(2) -0.24290(14) 0.0690(7) Uani 1 1 d . . . . .
F1 F 0.6549(6) -0.0016(6) -0.3073(5) 0.145(3) Uani 1 1 d . . . . .
F2 F 0.5282(7) 0.0432(7) -0.4004(5) 0.169(4) Uani 1 1 d . . . . .
F3 F 0.4950(8) -0.0615(7) -0.3097(8) 0.221(5) Uani 1 1 d . . . . .
O2 O 0.5703(7) 0.1732(6) -0.2597(6) 0.142(3) Uani 1 1 d . . . . .
O3 O 0.5245(6) 0.0565(8) -0.1591(4) 0.154(4) Uani 1 1 d . . . . .
O4 O 0.3864(5) 0.1102(5) -0.2670(4) 0.099(2) Uani 1 1 d . . . . .
C27 C 0.5463(9) 0.0159(9) -0.3196(9) 0.091(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
Pt1 N2 1.927(5) . ?
Pt1 N3 2.004(6) . ?
Pt1 N1 2.006(6) . ?
Pt1 Cl1 2.2906(18) . ?
O1 C19 1.335(7) . ?
O1 C26 1.468(9) . ?
N1 C1 1.336(9) . ?
N1 C5 1.381(8) . ?
N2 C6 1.331(8) . ?
N2 C10 1.339(8) . ?
N3 C15 1.349(8) . ?
N3 C11 1.380(9) . ?
C1 C2 1.372(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.481(9) . ?
C6 C7 1.374(9) . ?
C7 C8 1.408(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(9) . ?
C8 C16 1.493(9) . ?
C9 C10 1.383(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.495(9) . ?
C11 C12 1.374(10) . ?
C12 C13 1.391(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.342(9) . ?
C16 C25 1.443(9) . ?
C17 C18 1.391(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.421(9) . ?
C20 C21 1.428(9) . ?
C20 C25 1.433(8) . ?
C21 C22 1.359(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(9) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
S1 O2 1.377(8) . ?
S1 O4 1.403(6) . ?
S1 O3 1.417(7) . ?
S1 C27 1.784(11) . ?
F1 C27 1.313(11) . ?
F2 C27 1.286(13) . ?
F3 C27 1.292(13) . ?

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 Pt1 N3 81.7(2) . . ?
N2 Pt1 N1 80.7(2) . . ?
N3 Pt1 N1 162.4(2) . . ?
N2 Pt1 Cl1 176.71(17) . . ?
N3 Pt1 Cl1 98.58(17) . . ?
N1 Pt1 Cl1 99.02(17) . . ?
C19 O1 C26 116.6(6) . . ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Pt1 128.3(5) . . ?
C5 N1 Pt1 113.7(5) . . ?
C6 N2 C10 122.4(6) . . ?
C6 N2 Pt1 119.2(5) . . ?
C10 N2 Pt1 118.4(4) . . ?
C15 N3 C11 118.6(7) . . ?
C15 N3 Pt1 128.1(6) . . ?
C11 N3 Pt1 113.2(4) . . ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.7(8) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.9(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 N1 121.6(7) . . ?
C4 C5 C6 124.6(7) . . ?
N1 C5 C6 113.8(6) . . ?
N2 C6 C7 119.9(7) . . ?
N2 C6 C5 112.6(6) . . ?
C7 C6 C5 127.5(6) . . ?
C6 C7 C8 120.3(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 117.8(6) . . ?
C7 C8 C16 123.3(6) . . ?
C9 C8 C16 118.7(6) . . ?
C10 C9 C8 118.8(7) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 120.7(6) . . ?
N2 C10 C11 112.5(6) . . ?
C9 C10 C11 126.7(7) . . ?
C12 C11 N3 120.7(6) . . ?
C12 C11 C10 125.2(7) . . ?
N3 C11 C10 114.1(6) . . ?
C11 C12 C13 120.0(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 118.4(8) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N3 C15 C14 121.5(8) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C25 118.9(6) . . ?
C17 C16 C8 120.1(6) . . ?
C25 C16 C8 121.1(6) . . ?
C16 C17 C18 124.6(7) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
O1 C19 C18 126.1(7) . . ?
O1 C19 C20 114.0(6) . . ?
C18 C19 C20 119.9(6) . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 C25 120.7(6) . . ?
C21 C20 C25 119.0(6) . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.9(7) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.5(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 117.6(6) . . ?
C24 C25 C16 125.4(6) . . ?
C20 C25 C16 117.0(6) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 S1 O4 116.2(5) . . ?
O2 S1 O3 115.9(6) . . ?
O4 S1 O3 113.0(4) . . ?
O2 S1 C27 101.7(6) . . ?
O4 S1 C27 103.8(5) . . ?
O3 S1 C27 103.8(7) . . ?
F2 C27 F3 109.5(11) . . ?
F2 C27 F1 106.4(10) . . ?
F3 C27 F1 106.3(12) . . ?
F2 C27 S1 111.8(9) . . ?
F3 C27 S1 110.6(9) . . ?
F1 C27 S1 112.0(8) . . ?

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
C5 N1 C1 C2 0.5(12) . . . . ?
Pt1 N1 C1 C2 -179.9(7) . . . . ?
N1 C1 C2 C3 -0.3(15) . . . . ?
C1 C2 C3 C4 0.6(15) . . . . ?
C2 C3 C4 C5 -1.3(14) . . . . ?
C3 C4 C5 N1 1.6(12) . . . . ?
C3 C4 C5 C6 -179.9(8) . . . . ?
C1 N1 C5 C4 -1.2(11) . . . . ?
Pt1 N1 C5 C4 179.1(6) . . . . ?
C1 N1 C5 C6 -179.8(7) . . . . ?
Pt1 N1 C5 C6 0.5(8) . . . . ?
C10 N2 C6 C7 -0.5(10) . . . . ?
Pt1 N2 C6 C7 177.8(5) . . . . ?
C10 N2 C6 C5 -178.6(6) . . . . ?
Pt1 N2 C6 C5 -0.3(8) . . . . ?
C4 C5 C6 N2 -178.8(8) . . . . ?
N1 C5 C6 N2 -0.2(9) . . . . ?
C4 C5 C6 C7 3.3(12) . . . . ?
N1 C5 C6 C7 -178.1(7) . . . . ?
N2 C6 C7 C8 -1.5(11) . . . . ?
C5 C6 C7 C8 176.3(7) . . . . ?
C6 C7 C8 C9 1.9(11) . . . . ?
C6 C7 C8 C16 177.4(7) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C16 C8 C9 C10 -176.2(6) . . . . ?
C6 N2 C10 C9 2.0(10) . . . . ?
Pt1 N2 C10 C9 -176.4(5) . . . . ?
C6 N2 C10 C11 -178.3(6) . . . . ?
Pt1 N2 C10 C11 3.3(7) . . . . ?
C8 C9 C10 N2 -1.4(10) . . . . ?
C8 C9 C10 C11 178.9(7) . . . . ?
C15 N3 C11 C12 -0.4(11) . . . . ?
Pt1 N3 C11 C12 -179.2(6) . . . . ?
C15 N3 C11 C10 179.2(6) . . . . ?
Pt1 N3 C11 C10 0.4(8) . . . . ?
N2 C10 C11 C12 177.3(7) . . . . ?
C9 C10 C11 C12 -3.0(12) . . . . ?
N2 C10 C11 N3 -2.3(9) . . . . ?
C9 C10 C11 N3 177.4(6) . . . . ?
N3 C11 C12 C13 0.2(12) . . . . ?
C10 C11 C12 C13 -179.4(7) . . . . ?
C11 C12 C13 C14 0.3(12) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
C11 N3 C15 C14 0.2(11) . . . . ?
Pt1 N3 C15 C14 178.8(6) . . . . ?
C13 C14 C15 N3 0.3(13) . . . . ?
C7 C8 C16 C17 -139.6(8) . . . . ?
C9 C8 C16 C17 35.8(10) . . . . ?
C7 C8 C16 C25 42.3(11) . . . . ?
C9 C8 C16 C25 -142.3(7) . . . . ?
C25 C16 C17 C18 -3.5(12) . . . . ?
C8 C16 C17 C18 178.3(7) . . . . ?
C16 C17 C18 C19 0.1(12) . . . . ?
C26 O1 C19 C18 -5.5(10) . . . . ?
C26 O1 C19 C20 172.7(6) . . . . ?
C17 C18 C19 O1 -179.6(7) . . . . ?
C17 C18 C19 C20 2.3(11) . . . . ?
O1 C19 C20 C21 -1.3(9) . . . . ?
C18 C19 C20 C21 177.0(7) . . . . ?
O1 C19 C20 C25 -179.6(6) . . . . ?
C18 C19 C20 C25 -1.2(10) . . . . ?
C19 C20 C21 C22 -179.9(7) . . . . ?
C25 C20 C21 C22 -1.7(11) . . . . ?
C20 C21 C22 C23 3.9(11) . . . . ?
C21 C22 C23 C24 -3.3(12) . . . . ?
C22 C23 C24 C25 0.5(12) . . . . ?
C23 C24 C25 C20 1.7(11) . . . . ?
C23 C24 C25 C16 -179.2(7) . . . . ?
C19 C20 C25 C24 177.2(6) . . . . ?
C21 C20 C25 C24 -1.1(10) . . . . ?
C19 C20 C25 C16 -2.0(10) . . . . ?
C21 C20 C25 C16 179.7(6) . . . . ?
C17 C16 C25 C24 -174.8(7) . . . . ?
C8 C16 C25 C24 3.3(11) . . . . ?
C17 C16 C25 C20 4.3(10) . . . . ?
C8 C16 C25 C20 -177.6(6) . . . . ?
O2 S1 C27 F2 -61.4(10) . . . . ?
O4 S1 C27 F2 59.6(10) . . . . ?
O3 S1 C27 F2 177.9(9) . . . . ?
O2 S1 C27 F3 176.3(10) . . . . ?
O4 S1 C27 F3 -62.7(11) . . . . ?
O3 S1 C27 F3 55.6(11) . . . . ?
O2 S1 C27 F1 57.9(11) . . . . ?
O4 S1 C27 F1 178.9(9) . . . . ?
O3 S1 C27 F1 -62.8(11) . . . . ?

_refine_diff_density_max         1.667
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.165

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Au47
_database_code_depnum_ccdc_archive 'CCDC 1823065'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00558C 2018
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 Au Cl N3 O, 2(F6 P)'
_chemical_formula_sum            'C26 H19 Au Cl F12 N3 O P2'
_chemical_formula_weight         911.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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                   8.0750(3)
_cell_length_b                   21.7655(9)
_cell_length_c                   17.4149(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.847(3)
_cell_angle_gamma                90
_cell_volume                     3053.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6324
_cell_measurement_theta_min      3.7760
_cell_measurement_theta_max      26.2760

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    5.111
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19911
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.416
_diffrn_reflns_theta_max         29.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7412
_reflns_number_gt                5055
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0592P)²] 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_number_reflns         7412
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Au1 Au 0.11676(3) 0.27462(2) 0.64567(2) 0.04707(11) Uani 1 1 d . . . . .
Cl1 Cl 0.2168(2) 0.30399(10) 0.76362(9) 0.0687(5) Uani 1 1 d . . . . .
O1 O -0.5125(7) 0.1106(3) 0.1576(2) 0.0727(15) Uani 1 1 d . . . . .
N1 N -0.0131(6) 0.3506(2) 0.6160(3) 0.0510(13) Uani 1 1 d . . . . .
N2 N 0.0243(6) 0.2479(3) 0.5446(3) 0.0486(12) Uani 1 1 d . . . . .
N3 N 0.2209(6) 0.1898(2) 0.6428(3) 0.0493(12) Uani 1 1 d . . . . .
C1 C -0.0180(9) 0.4032(4) 0.6566(4) 0.0619(19) Uani 1 1 d . . . . .
H1 H 0.0420 0.4067 0.7039 0.074 Uiso 1 1 calc R U . . .
C2 C -0.1122(10) 0.4517(4) 0.6277(5) 0.071(2) Uani 1 1 d . . . . .
H2 H -0.1167 0.4876 0.6564 0.086 Uiso 1 1 calc R U . . .
C3 C -0.1993(11) 0.4481(4) 0.5579(5) 0.079(2) Uani 1 1 d . . . . .
H3 H -0.2607 0.4813 0.5380 0.095 Uiso 1 1 calc R U . . .
C4 C -0.1928(9) 0.3938(3) 0.5183(4) 0.0609(18) Uani 1 1 d . . . . .
H4 H -0.2535 0.3899 0.4712 0.073 Uiso 1 1 calc R U . . .
C5 C -0.1000(8) 0.3455(3) 0.5459(3) 0.0513(16) Uani 1 1 d . . . . .
C6 C -0.0844(8) 0.2865(3) 0.5072(3) 0.0486(16) Uani 1 1 d . . . . .
C7 C -0.1644(9) 0.2657(3) 0.4399(4) 0.0550(17) Uani 1 1 d . . . . .
H7 H -0.2412 0.2908 0.4129 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1302(8) 0.2063(3) 0.4116(4) 0.0522(16) Uani 1 1 d . . . . .
C9 C -0.0151(8) 0.1696(3) 0.4545(3) 0.0540(16) Uani 1 1 d . . . . .
H9 H 0.0086 0.1303 0.4374 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0631(8) 0.1913(3) 0.5218(3) 0.0488(15) Uani 1 1 d . . . . .
C11 C 0.1792(8) 0.1592(3) 0.5750(3) 0.0496(15) Uani 1 1 d . . . . .
C12 C 0.2469(9) 0.1030(3) 0.5635(4) 0.0638(19) Uani 1 1 d . . . . .
H12 H 0.2199 0.0818 0.5180 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3556(9) 0.0773(4) 0.6191(4) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.4041 0.0393 0.6109 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3905(9) 0.1084(4) 0.6859(4) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.4605 0.0910 0.7245 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3237(8) 0.1645(3) 0.6964(3) 0.0556(17) Uani 1 1 d . . . . .
H15 H 0.3503 0.1856 0.7420 0.067 Uiso 1 1 calc R U . . .
C16 C -0.2215(9) 0.1826(3) 0.3429(3) 0.0538(16) Uani 1 1 d . . . . .
C17 C -0.2855(9) 0.1232(3) 0.3452(3) 0.0615(18) Uani 1 1 d . . . . .
H17 H -0.2617 0.0998 0.3893 0.074 Uiso 1 1 calc R U . . .
C18 C -0.3829(9) 0.0972(4) 0.2851(4) 0.0652(19) Uani 1 1 d . . . . .
H18 H -0.4241 0.0575 0.2893 0.078 Uiso 1 1 calc R U . . .
C19 C -0.4174(8) 0.1306(3) 0.2194(3) 0.0569(17) Uani 1 1 d . . . . .
C20 C -0.3538(8) 0.1901(3) 0.2126(3) 0.0527(17) Uani 1 1 d . . . . .
C21 C -0.3856(9) 0.2254(4) 0.1436(4) 0.062(2) Uani 1 1 d . . . . .
H25 H -0.4522 0.2094 0.1028 0.074 Uiso 1 1 calc R U . . .
C22 C -0.3178(12) 0.2825(4) 0.1382(5) 0.075(3) Uani 1 1 d . . . . .
H24 H -0.3427 0.3058 0.0941 0.090 Uiso 1 1 calc R U . . .
C23 C -0.2139(10) 0.3064(4) 0.1962(4) 0.068(2) Uani 1 1 d . . . . .
H23 H -0.1644 0.3445 0.1898 0.082 Uiso 1 1 calc R U . . .
C24 C -0.1827(9) 0.2751(3) 0.2626(4) 0.0592(19) Uani 1 1 d . . . . .
H22 H -0.1130 0.2922 0.3015 0.071 Uiso 1 1 calc R U . . .
C25 C -0.2543(8) 0.2166(3) 0.2738(3) 0.0494(16) Uani 1 1 d . . . . .
C26 C -0.5789(11) 0.0495(5) 0.1602(4) 0.086(3) Uani 1 1 d . . . . .
H26A H -0.6425 0.0409 0.1128 0.129 Uiso 1 1 calc R U . . .
H26B H -0.6490 0.0462 0.2023 0.129 Uiso 1 1 calc R U . . .
H26C H -0.4895 0.0205 0.1670 0.129 Uiso 1 1 calc R U . . .
P1 P 0.3219(3) 0.13426(11) 0.92591(10) 0.0673(5) Uani 1 1 d . . . . .
F1 F 0.4615(7) 0.1623(3) 0.8794(3) 0.128(2) Uani 1 1 d . . . . .
F2 F 0.1817(9) 0.1039(4) 0.9702(4) 0.164(3) Uani 1 1 d . . . . .
F3 F 0.3583(17) 0.1763(4) 0.9931(4) 0.245(6) Uani 1 1 d . . . . .
F4 F 0.1973(9) 0.1803(4) 0.8861(4) 0.156(3) Uani 1 1 d . . . . .
F5 F 0.2920(10) 0.0877(3) 0.8591(3) 0.142(2) Uani 1 1 d . . . . .
F6 F 0.4403(7) 0.0834(3) 0.9648(3) 0.132(2) Uani 1 1 d . . . . .
P2 P 0.1502(3) -0.00952(10) 0.36381(10) 0.0658(5) Uani 1 1 d . . . . .
F7 F 0.2981(10) 0.0142(5) 0.4184(5) 0.194(4) Uani 1 1 d . . . . .
F8 F 0.0106(9) -0.0353(5) 0.3117(4) 0.203(5) Uani 1 1 d . . . . .
F9 F 0.0250(7) 0.0168(3) 0.4202(3) 0.1112(19) Uani 1 1 d . . . . .
F10 F 0.1440(12) 0.0527(4) 0.3222(4) 0.191(4) Uani 1 1 d . . . . .
F11 F 0.2806(8) -0.0347(3) 0.3087(3) 0.120(2) Uani 1 1 d . . . . .
F12 F 0.1593(13) -0.0703(3) 0.4069(4) 0.176(4) 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
Au1 N2 1.954(5) . ?
Au1 N1 2.007(5) . ?
Au1 N3 2.030(5) . ?
Au1 Cl1 2.2490(16) . ?
O1 C19 1.352(8) . ?
O1 C26 1.436(10) . ?
N1 C1 1.347(8) . ?
N1 C5 1.371(8) . ?
N2 C10 1.338(9) . ?
N2 C6 1.350(9) . ?
N3 C15 1.327(8) . ?
N3 C11 1.379(8) . ?
C1 C2 1.376(11) . ?
C2 C3 1.365(11) . ?
C3 C4 1.372(10) . ?
C4 C5 1.360(9) . ?
C5 C6 1.461(9) . ?
C6 C7 1.374(9) . ?
C7 C8 1.417(9) . ?
C8 C9 1.403(9) . ?
C8 C16 1.458(9) . ?
C9 C10 1.377(9) . ?
C10 C11 1.453(9) . ?
C11 C12 1.360(9) . ?
C12 C13 1.381(9) . ?
C13 C14 1.358(10) . ?
C14 C15 1.353(10) . ?
C16 C17 1.394(10) . ?
C16 C25 1.421(9) . ?
C17 C18 1.388(9) . ?
C18 C19 1.369(9) . ?
C19 C20 1.400(10) . ?
C20 C25 1.415(9) . ?
C20 C21 1.434(9) . ?
C21 C22 1.366(11) . ?
C22 C23 1.371(11) . ?
C23 C24 1.351(10) . ?
C24 C25 1.416(9) . ?
P1 F3 1.499(7) . ?
P1 F4 1.550(6) . ?
P1 F5 1.550(6) . ?
P1 F1 1.556(6) . ?
P1 F2 1.558(6) . ?
P1 F6 1.584(6) . ?
P2 F8 1.508(7) . ?
P2 F12 1.520(6) . ?
P2 F10 1.535(6) . ?
P2 F9 1.565(5) . ?
P2 F7 1.564(7) . ?
P2 F11 1.570(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
N2 Au1 N1 81.5(2) . . ?
N2 Au1 N3 80.9(2) . . ?
N1 Au1 N3 162.3(2) . . ?
N2 Au1 Cl1 178.27(16) . . ?
N1 Au1 Cl1 98.65(15) . . ?
N3 Au1 Cl1 99.01(15) . . ?
C19 O1 C26 117.9(6) . . ?
C1 N1 C5 120.2(6) . . ?
C1 N1 Au1 126.7(5) . . ?
C5 N1 Au1 113.0(4) . . ?
C10 N2 C6 125.9(5) . . ?
C10 N2 Au1 117.3(4) . . ?
C6 N2 Au1 116.5(5) . . ?
C15 N3 C11 120.4(6) . . ?
C15 N3 Au1 127.0(5) . . ?
C11 N3 Au1 112.5(4) . . ?
N1 C1 C2 119.7(6) . . ?
C3 C2 C1 121.4(7) . . ?
C2 C3 C4 117.5(8) . . ?
C5 C4 C3 121.8(7) . . ?
C4 C5 N1 119.3(6) . . ?
C4 C5 C6 125.4(6) . . ?
N1 C5 C6 115.3(6) . . ?
N2 C6 C7 117.4(6) . . ?
N2 C6 C5 113.4(6) . . ?
C7 C6 C5 129.2(6) . . ?
C6 C7 C8 120.3(6) . . ?
C9 C8 C7 118.2(6) . . ?
C9 C8 C16 121.1(6) . . ?
C7 C8 C16 120.6(6) . . ?
C10 C9 C8 120.4(6) . . ?
N2 C10 C9 117.8(6) . . ?
N2 C10 C11 114.0(5) . . ?
C9 C10 C11 128.1(6) . . ?
C12 C11 N3 119.0(6) . . ?
C12 C11 C10 126.0(6) . . ?
N3 C11 C10 115.1(6) . . ?
C11 C12 C13 120.2(7) . . ?
C14 C13 C12 119.0(7) . . ?
C15 C14 C13 120.2(7) . . ?
N3 C15 C14 121.1(6) . . ?
C17 C16 C25 117.4(6) . . ?
C17 C16 C8 118.2(6) . . ?
C25 C16 C8 124.4(7) . . ?
C18 C17 C16 123.3(6) . . ?
C19 C18 C17 119.1(7) . . ?
O1 C19 C18 124.5(7) . . ?
O1 C19 C20 115.1(6) . . ?
C18 C19 C20 120.5(6) . . ?
C19 C20 C25 120.5(6) . . ?
C19 C20 C21 121.3(6) . . ?
C25 C20 C21 118.2(7) . . ?
C22 C21 C20 119.7(7) . . ?
C21 C22 C23 121.5(7) . . ?
C24 C23 C22 120.6(8) . . ?
C23 C24 C25 121.2(8) . . ?
C20 C25 C24 118.6(6) . . ?
C20 C25 C16 119.2(6) . . ?
C24 C25 C16 122.0(7) . . ?
F3 P1 F4 92.4(5) . . ?
F3 P1 F5 176.3(5) . . ?
F4 P1 F5 91.3(4) . . ?
F3 P1 F1 93.2(6) . . ?
F4 P1 F1 89.1(4) . . ?
F5 P1 F1 87.0(4) . . ?
F3 P1 F2 89.0(6) . . ?
F4 P1 F2 91.4(4) . . ?
F5 P1 F2 90.8(5) . . ?
F1 P1 F2 177.7(5) . . ?
F3 P1 F6 90.7(5) . . ?
F4 P1 F6 175.9(5) . . ?
F5 P1 F6 85.6(4) . . ?
F1 P1 F6 93.4(4) . . ?
F2 P1 F6 86.0(3) . . ?
F8 P2 F12 89.0(6) . . ?
F8 P2 F10 92.6(6) . . ?
F12 P2 F10 178.4(6) . . ?
F8 P2 F9 91.5(4) . . ?
F12 P2 F9 91.2(3) . . ?
F10 P2 F9 88.3(4) . . ?
F8 P2 F7 177.4(6) . . ?
F12 P2 F7 88.7(6) . . ?
F10 P2 F7 89.8(6) . . ?
F9 P2 F7 89.8(4) . . ?
F8 P2 F11 90.4(4) . . ?
F12 P2 F11 89.2(4) . . ?
F10 P2 F11 91.2(4) . . ?
F9 P2 F11 178.1(4) . . ?
F7 P2 F11 88.3(4) . . ?

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
C1 H1 Cl1 0.93 2.81 3.355(8) 118.8 .
C1 H1 F10 0.93 2.34 3.232(10) 160.4 4_566
C4 H4 F6 0.93 2.54 3.086(9) 118.2 4_465
C9 H9 F9 0.93 2.49 3.397(9) 164.5 .
C12 H12 F7 0.93 2.39 3.230(10) 149.9 .
C14 H14 F11 0.93 2.52 3.099(10) 120.3 3_656
C15 H15 Cl1 0.93 2.83 3.387(8) 119.8 .
C15 H15 F1 0.93 2.55 3.304(9) 138.4 .
C23 H23 F12 0.93 2.51 3.275(10) 140.0 2
C21 H25 F3 0.93 2.47 3.400(11) 174.7 1_454

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.128

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_ptdmsoewm20pf6a
_audit_block_doi                 10.5517/ccdc.csd.cc1mnqtt
_database_code_depnum_ccdc_archive 'CCDC 1509477'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00558C 2018
_audit_update_record             
;
2016-10-12 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H20 B, C22 H17 Cl N3 O Pt, C2 H3 N'
_chemical_formula_sum            'C48 H40 B Cl N4 O Pt'
_chemical_formula_weight         930.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 N4 O1 Cl1 B1 C48 H40'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8085(3)
_cell_length_b                   15.6671(7)
_cell_length_c                   17.1368(5)
_cell_angle_alpha                77.338(3)
_cell_angle_beta                 89.736(3)
_cell_angle_gamma                76.579(4)
_cell_volume                     1987.24(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8103
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.4560
_cell_measurement_theta_min      3.7090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23654
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.508
_diffrn_reflns_theta_min         3.354
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  -4.00   1.00   61.97    --    9.75 -57.00 -30.00   59
  2  ω     -8.00  76.00   1.00   61.97    --    9.75  38.00 -90.00   84
  3  ω     16.00  83.00   1.00   61.97    --    9.75  57.00 -60.00   67
  4  ω    -23.00  59.00   1.00   61.97    --    9.75  77.00 150.00   82
  5  ω     -2.00  47.00   1.00   61.97    --    9.75 -99.00  30.00   49
  6  ω    -70.00 -44.00   1.00   61.97    --  -11.62-179.00 -60.00   26
  7  ω    -14.00  13.00   1.00   61.97    --  -11.62  38.00-120.00   27
  8  ω    -18.00  26.00   1.00   61.97    --    9.75  57.00  90.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0302106000
_diffrn_orient_matrix_UB_12      0.0472546000
_diffrn_orient_matrix_UB_13      -0.0046670000
_diffrn_orient_matrix_UB_21      0.0068780000
_diffrn_orient_matrix_UB_22      0.0059212000
_diffrn_orient_matrix_UB_23      -0.0420370000
_diffrn_orient_matrix_UB_31      -0.0882241000
_diffrn_orient_matrix_UB_32      -0.0037156000
_diffrn_orient_matrix_UB_33      -0.0038775000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7353
_reflns_number_total             9487
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H44)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C45A)=Sof(H45A)=
 Sof(C46A)=Sof(H46A)=1-FVAR(1)
 Sof(H44A)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C44(H44), C44(H44A), C42A(H42A), C43A(H43A), C45A(H45A), C46A(H46A), C42(H42),
  C43(H43), C45(H45), C46(H46), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9),
 C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20),
  C21(H21)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C23 C 0.5548(6) 0.1045(4) 0.6501(3) 0.0630(13) Uani 1 1 d . . . . .
C24 C 0.6379(9) 0.1745(5) 0.6444(4) 0.0890(19) Uani 1 1 d . . . . .
H24 H 0.6562 0.1943 0.6904 0.107 Uiso 1 1 calc R . . . .
C25 C 0.6958(11) 0.2166(6) 0.5711(6) 0.121(3) Uani 1 1 d . . . . .
H25 H 0.7532 0.2626 0.5698 0.145 Uiso 1 1 calc R . . . .
C26 C 0.6685(10) 0.1905(6) 0.5021(5) 0.108(3) Uani 1 1 d . . . . .
H26 H 0.7037 0.2194 0.4535 0.130 Uiso 1 1 calc R . . . .
C27 C 0.5906(11) 0.1230(6) 0.5063(4) 0.100(2) Uani 1 1 d . . . . .
H27 H 0.5724 0.1040 0.4600 0.120 Uiso 1 1 calc R . . . .
C28 C 0.5360(9) 0.0803(4) 0.5782(3) 0.0821(17) Uani 1 1 d . . . . .
H28 H 0.4837 0.0327 0.5782 0.098 Uiso 1 1 calc R . . . .
C29 C 0.4055(6) -0.0282(4) 0.7253(3) 0.0572(12) Uani 1 1 d . . . . .
C30 C 0.2325(7) -0.0356(5) 0.7243(3) 0.0729(15) Uani 1 1 d . . . . .
H30 H 0.1432 0.0150 0.7255 0.087 Uiso 1 1 calc R . . . .
C31 C 0.1869(9) -0.1152(6) 0.7216(4) 0.091(2) Uani 1 1 d . . . . .
H31 H 0.0688 -0.1173 0.7218 0.109 Uiso 1 1 calc R . . . .
C32 C 0.3138(10) -0.1908(5) 0.7184(4) 0.090(2) Uani 1 1 d . . . . .
H32 H 0.2830 -0.2442 0.7163 0.108 Uiso 1 1 calc R . . . .
C33 C 0.4884(9) -0.1866(4) 0.7184(3) 0.0781(16) Uani 1 1 d . . . . .
H33 H 0.5770 -0.2372 0.7166 0.094 Uiso 1 1 calc R . . . .
C34 C 0.5297(7) -0.1065(4) 0.7211(3) 0.0671(14) Uani 1 1 d . . . . .
H34 H 0.6479 -0.1046 0.7200 0.081 Uiso 1 1 calc R . . . .
C35 C 0.6140(6) 0.0274(3) 0.8104(3) 0.0551(11) Uani 1 1 d . . . . .
C36 C 0.7893(6) 0.0341(4) 0.8104(3) 0.0714(15) Uani 1 1 d . . . . .
H36 H 0.8311 0.0625 0.7632 0.086 Uiso 1 1 calc R . . . .
C37 C 0.9041(7) 0.0003(5) 0.8775(4) 0.0795(17) Uani 1 1 d . . . . .
H37 H 1.0195 0.0069 0.8745 0.095 Uiso 1 1 calc R . . . .
C38 C 0.8488(7) -0.0422(4) 0.9473(4) 0.0731(16) Uani 1 1 d . . . . .
H38 H 0.9256 -0.0647 0.9923 0.088 Uiso 1 1 calc R . . . .
C39 C 0.6779(7) -0.0516(3) 0.9509(3) 0.0634(13) Uani 1 1 d . . . . .
H39 H 0.6377 -0.0800 0.9985 0.076 Uiso 1 1 calc R . . . .
C40 C 0.5659(6) -0.0183(4) 0.8827(3) 0.0587(12) Uani 1 1 d . . . . .
H40 H 0.4522 -0.0273 0.8858 0.070 Uiso 1 1 calc R . . . .
C41 C 0.3044(6) 0.1412(4) 0.7491(3) 0.0585(12) Uani 1 1 d . . . . .
C44 C 0.0096(9) 0.2804(5) 0.7700(5) 0.092(2) Uani 1 1 d . . . . .
H44 H -0.1070 0.3018 0.7814 0.110 Uiso 0.57(3) 1 calc R . P A 1
H44A H -0.0355 0.3405 0.7710 0.110 Uiso 0.43(3) 1 calc R . P A 2
B1 B 0.4706(7) 0.0618(4) 0.7329(3) 0.0554(13) Uani 1 1 d . . . . .
C42A C 0.289(3) 0.1722(13) 0.8171(12) 0.067(4) Uani 0.57(3) 1 d . . P A 1
H42A H 0.3747 0.1459 0.8584 0.081 Uiso 0.57(3) 1 calc R . P A 1
C43A C 0.152(3) 0.2415(12) 0.8276(9) 0.079(4) Uani 0.57(3) 1 d . . P A 1
H43A H 0.1526 0.2633 0.8739 0.095 Uiso 0.57(3) 1 calc R . P A 1
C45A C 0.069(3) 0.2813(19) 0.6974(13) 0.103(7) Uani 0.57(3) 1 d . . P A 1
H45A H 0.0153 0.3254 0.6533 0.124 Uiso 0.57(3) 1 calc R . P A 1
C46A C 0.215(3) 0.215(2) 0.6894(10) 0.107(8) Uani 0.57(3) 1 d . . P A 1
H46A H 0.2585 0.2188 0.6385 0.128 Uiso 0.57(3) 1 calc R . P A 1
C42 C 0.224(4) 0.148(2) 0.8210(15) 0.077(7) Uani 0.43(3) 1 d . . P A 2
H42 H 0.2746 0.1048 0.8662 0.092 Uiso 0.43(3) 1 calc R . P A 2
C43 C 0.073(4) 0.2135(18) 0.8326(12) 0.080(7) Uani 0.43(3) 1 d . . P A 2
H43 H 0.0216 0.2100 0.8818 0.096 Uiso 0.43(3) 1 calc R . P A 2
C45 C 0.023(3) 0.2426(16) 0.7012(16) 0.076(6) Uani 0.43(3) 1 d . . P A 2
H45 H -0.0674 0.2649 0.6618 0.091 Uiso 0.43(3) 1 calc R . P A 2
C46 C 0.161(3) 0.1753(16) 0.6895(13) 0.070(5) Uani 0.43(3) 1 d . . P A 2
H46 H 0.1628 0.1521 0.6439 0.085 Uiso 0.43(3) 1 calc R . P A 2
Pt2 Pt 0.70141(2) 0.52982(2) 0.00527(2) 0.05107(9) Uani 1 1 d . . . . .
Cl1 Cl 0.6981(2) 0.53055(11) -0.12913(8) 0.0738(4) Uani 1 1 d . . . . .
O1 O 0.7510(10) 0.5090(6) 0.6099(3) 0.140(2) Uani 1 1 d . . . . .
N1 N 0.7086(5) 0.5286(2) 0.1189(2) 0.0477(8) Uani 1 1 d . . . . .
N2 N 0.5399(5) 0.6515(3) 0.0020(2) 0.0540(9) Uani 1 1 d . . . . .
N3 N 0.8719(5) 0.4098(3) 0.0456(2) 0.0525(9) Uani 1 1 d . . . . .
C1 C 0.6133(6) 0.5998(3) 0.1430(3) 0.0562(11) Uani 1 1 d . . . . .
C2 C 0.6176(7) 0.5998(4) 0.2236(3) 0.0607(12) Uani 1 1 d . . . . .
H2 H 0.5522 0.6488 0.2416 0.073 Uiso 1 1 calc R . . . .
C3 C 0.7206(7) 0.5260(4) 0.2782(3) 0.0596(12) Uani 1 1 d . . . . .
C4 C 0.8165(6) 0.4541(3) 0.2485(3) 0.0595(12) Uani 1 1 d . . . . .
H4 H 0.8853 0.4041 0.2836 0.071 Uiso 1 1 calc R . . . .
C5 C 0.8104(6) 0.4564(3) 0.1684(3) 0.0521(11) Uani 1 1 d . . . . .
C6 C 0.5144(6) 0.6707(3) 0.0763(3) 0.0573(12) Uani 1 1 d . . . . .
C7 C 0.4115(7) 0.7509(4) 0.0845(3) 0.0723(15) Uani 1 1 d . . . . .
H7 H 0.3948 0.7632 0.1351 0.087 Uiso 1 1 calc R . . . .
C8 C 0.3312(8) 0.8144(4) 0.0169(4) 0.0819(17) Uani 1 1 d . . . . .
H8 H 0.2641 0.8703 0.0215 0.098 Uiso 1 1 calc R . . . .
C9 C 0.3524(7) 0.7935(4) -0.0562(4) 0.0729(15) Uani 1 1 d . . . . .
H9 H 0.2966 0.8344 -0.1018 0.087 Uiso 1 1 calc R . . . .
C10 C 0.4560(7) 0.7122(4) -0.0623(3) 0.0625(13) Uani 1 1 d . . . . .
H10 H 0.4688 0.6985 -0.1124 0.075 Uiso 1 1 calc R . . . .
C11 C 0.9038(6) 0.3887(3) 0.1261(3) 0.0525(11) Uani 1 1 d . . . . .
C12 C 1.0192(7) 0.3078(3) 0.1631(3) 0.0661(13) Uani 1 1 d . . . . .
H12 H 1.0391 0.2931 0.2184 0.079 Uiso 1 1 calc R . . . .
C13 C 1.1035(8) 0.2497(4) 0.1181(4) 0.0759(16) Uani 1 1 d . . . . .
H13 H 1.1816 0.1958 0.1419 0.091 Uiso 1 1 calc R . . . .
C14 C 1.0696(8) 0.2733(4) 0.0377(4) 0.0743(16) Uani 1 1 d . . . . .
H14 H 1.1257 0.2346 0.0063 0.089 Uiso 1 1 calc R . . . .
C15 C 0.9553(8) 0.3524(4) 0.0015(4) 0.0720(15) Uani 1 1 d . . . . .
H15 H 0.9349 0.3667 -0.0538 0.086 Uiso 1 1 calc R . . . .
C16 C 0.7269(8) 0.5239(4) 0.3647(3) 0.0677(14) Uani 1 1 d . . . . .
C17 C 0.6601(12) 0.5978(6) 0.3942(4) 0.121(3) Uani 1 1 d . . . . .
H17 H 0.6099 0.6519 0.3585 0.146 Uiso 1 1 calc R . . . .
C18 C 0.6639(13) 0.5958(8) 0.4762(5) 0.135(4) Uani 1 1 d . . . . .
H18 H 0.6147 0.6476 0.4941 0.162 Uiso 1 1 calc R . . . .
C19 C 0.7366(11) 0.5210(7) 0.5281(4) 0.101(2) Uani 1 1 d . . . . .
C20 C 0.8088(16) 0.4482(7) 0.5004(4) 0.147(4) Uani 1 1 d . . . . .
H20 H 0.8637 0.3954 0.5366 0.176 Uiso 1 1 calc R . . . .
C21 C 0.8046(14) 0.4489(6) 0.4203(4) 0.124(3) Uani 1 1 d . . . . .
H21 H 0.8565 0.3966 0.4037 0.149 Uiso 1 1 calc R . . . .
C22 C 0.6744(16) 0.5787(9) 0.6427(6) 0.162(5) Uani 1 1 d . . . . .
H22A H 0.7333 0.6267 0.6267 0.242 Uiso 1 1 calc GR . . . .
H22B H 0.6830 0.5592 0.7000 0.242 Uiso 1 1 calc GR . . . .
H22C H 0.5525 0.5997 0.6248 0.242 Uiso 1 1 calc GR . . . .
N4 N 0.0677(9) 0.2514(5) 0.3715(5) 0.117(2) Uani 1 1 d . . . . .
C47 C 0.1134(13) 0.0993(7) 0.4695(7) 0.169(5) Uani 1 1 d . . . . .
H47A H 0.1472 0.0529 0.4401 0.253 Uiso 1 1 calc GR . . . .
H47B H 0.0038 0.0953 0.4939 0.253 Uiso 1 1 calc GR . . . .
H47C H 0.2029 0.0920 0.5102 0.253 Uiso 1 1 calc GR . . . .
C48 C 0.0925(9) 0.1870(6) 0.4150(5) 0.109(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
C23 C24 1.384(8) . ?
C23 C28 1.383(8) . ?
C23 B1 1.636(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.410(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.326(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(7) . ?
C29 C34 1.393(8) . ?
C29 B1 1.635(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(7) . ?
C35 C40 1.386(7) . ?
C35 B1 1.652(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.357(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(6) . ?
C40 H40 0.9300 . ?
C41 B1 1.646(8) . ?
C41 C42A 1.35(2) . ?
C41 C46A 1.405(19) . ?
C41 C42 1.39(3) . ?
C41 C46 1.44(2) . ?
C44 H44 0.9300 . ?
C44 H44A 0.9300 . ?
C44 C43A 1.42(2) . ?
C44 C45A 1.33(2) . ?
C44 C43 1.33(2) . ?
C44 C45 1.42(3) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.38(2) . ?
C43A H43A 0.9300 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.38(2) . ?
C46A H46A 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.41(3) . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.37(3) . ?
C46 H46 0.9300 . ?
Pt2 Cl1 2.3010(14) . ?
Pt2 N1 1.943(4) . ?
Pt2 N2 2.017(4) . ?
Pt2 N3 2.015(4) . ?
O1 C19 1.374(9) . ?
O1 C22 1.353(13) . ?
N1 C1 1.335(6) . ?
N1 C5 1.341(6) . ?
N2 C6 1.374(6) . ?
N2 C10 1.344(6) . ?
N3 C11 1.356(6) . ?
N3 C15 1.352(7) . ?
C1 C2 1.382(7) . ?
C1 C6 1.479(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(7) . ?
C3 C4 1.395(7) . ?
C3 C16 1.475(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(7) . ?
C5 C11 1.468(7) . ?
C6 C7 1.361(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.356(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(10) . ?
C16 C21 1.357(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.313(12) . ?
C19 C20 1.333(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(10) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N4 C48 1.093(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.456(12) . ?

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 C23 B1 122.2(5) . . ?
C28 C23 C24 113.9(6) . . ?
C28 C23 B1 123.6(5) . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(7) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(7) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(7) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 118.2 . . ?
C27 C28 C23 123.7(7) . . ?
C27 C28 H28 118.2 . . ?
C30 C29 C34 114.6(5) . . ?
C30 C29 B1 125.6(5) . . ?
C34 C29 B1 119.8(4) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.7(6) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.9(6) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 H33 120.4 . . ?
C29 C34 H34 118.0 . . ?
C33 C34 C29 124.0(5) . . ?
C33 C34 H34 118.0 . . ?
C36 C35 B1 126.5(4) . . ?
C40 C35 C36 114.1(4) . . ?
C40 C35 B1 119.3(4) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 123.1(5) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(5) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(5) . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 123.7(5) . . ?
C35 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
C42A C41 B1 123.9(10) . . ?
C42A C41 C46A 104.6(13) . . ?
C46A C41 B1 124.3(8) . . ?
C42 C41 B1 127.9(11) . . ?
C42 C41 C46 104.1(15) . . ?
C46 C41 B1 117.8(10) . . ?
C43A C44 H44 125.4 . . ?
C45A C44 H44 125.4 . . ?
C45A C44 C43A 109.1(12) . . ?
C43 C44 H44A 126.4 . . ?
C43 C44 C45 107.1(15) . . ?
C45 C44 H44A 126.4 . . ?
C23 B1 C35 113.1(4) . . ?
C23 B1 C41 106.4(4) . . ?
C29 B1 C23 111.1(4) . . ?
C29 B1 C35 104.7(4) . . ?
C29 B1 C41 111.2(4) . . ?
C41 B1 C35 110.4(4) . . ?
C41 C42A H42A 118.7 . . ?
C41 C42A C43A 122.5(16) . . ?
C43A C42A H42A 118.7 . . ?
C44 C43A H43A 119.0 . . ?
C42A C43A C44 122.0(14) . . ?
C42A C43A H43A 119.0 . . ?
C44 C45A H45A 121.1 . . ?
C44 C45A C46A 117.8(15) . . ?
C46A C45A H45A 121.1 . . ?
C41 C46A H46A 116.1 . . ?
C45A C46A C41 127.8(16) . . ?
C45A C46A H46A 116.1 . . ?
C41 C42 H42 116.5 . . ?
C41 C42 C43 127(2) . . ?
C43 C42 H42 116.5 . . ?
C44 C43 C42 117.0(19) . . ?
C44 C43 H43 121.5 . . ?
C42 C43 H43 121.5 . . ?
C44 C45 H45 118.0 . . ?
C46 C45 C44 124.1(17) . . ?
C46 C45 H45 118.0 . . ?
C41 C46 H46 120.7 . . ?
C45 C46 C41 118.7(18) . . ?
C45 C46 H46 120.7 . . ?
N1 Pt2 Cl1 179.01(11) . . ?
N1 Pt2 N2 80.94(15) . . ?
N1 Pt2 N3 80.70(15) . . ?
N2 Pt2 Cl1 99.70(12) . . ?
N3 Pt2 Cl1 98.63(12) . . ?
N3 Pt2 N2 161.54(17) . . ?
C22 O1 C19 118.3(9) . . ?
C1 N1 Pt2 118.2(3) . . ?
C1 N1 C5 123.8(4) . . ?
C5 N1 Pt2 117.9(3) . . ?
C6 N2 Pt2 113.3(3) . . ?
C10 N2 Pt2 128.0(4) . . ?
C10 N2 C6 118.7(4) . . ?
C11 N3 Pt2 113.4(3) . . ?
C15 N3 Pt2 127.2(4) . . ?
C15 N3 C11 119.4(4) . . ?
N1 C1 C2 118.8(4) . . ?
N1 C1 C6 113.0(4) . . ?
C2 C1 C6 128.2(5) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C16 121.1(5) . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 C16 120.9(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 118.8(4) . . ?
N1 C5 C11 112.7(4) . . ?
C4 C5 C11 128.5(4) . . ?
N2 C6 C1 114.5(4) . . ?
C7 C6 N2 120.7(5) . . ?
C7 C6 C1 124.7(5) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(6) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(6) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.0(5) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N3 C11 C5 115.2(4) . . ?
N3 C11 C12 120.3(5) . . ?
C12 C11 C5 124.5(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.1(5) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(6) . . ?
C15 C14 H14 119.1 . . ?
N3 C15 C14 120.4(5) . . ?
N3 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C3 122.3(6) . . ?
C21 C16 C3 122.6(6) . . ?
C21 C16 C17 115.0(6) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(9) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 O1 126.8(9) . . ?
C18 C19 C20 118.4(7) . . ?
C20 C19 O1 114.8(8) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(9) . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 121.8(8) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
N4 C48 C47 175.0(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.122
_oxdiff_exptl_absorpt_empirical_full_min 0.656
