# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2_green
_database_code_depnum_ccdc_archive 'CCDC 2238847'
loop_
_audit_author_name
_audit_author_address
'Paul R Raithby'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_2_green             
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      25.00 Degree
RESPONSE: A weakly diffracting crystal with little data above 0.8 Angstrom
;
_vrf_PLAT430_2_green             
;
PROBLEM: Short Inter D...A Contact  O3       ..O5       .       2.30 Ang.
RESPONSE: Highly disordered solvent water, modelled as closely spaced isotropic O atoms
;
_vrf_ABSMU01_2_green             
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: Poor quality absorption correction
;
_vrf_PLAT051_2_green             
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       5.54 %
RESPONSE: Disordered water molecules not included
;
_vrf_PLAT306_2_green             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O2 Check
RESPONSE: Could not model H-atoms appropriately
;
_vrf_PLAT342_2_green             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03056 Ang.
RESPONSE: Low quality refinement
;
_vrf_PLAT430_2_green_2           
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.61 Ang.
RESPONSE: Disordered solvent molecules
;
# Added during the CSD deposition process: Sunday 29 January 2023 07:34 PM
# end Validation Reply Form

_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'Cyano[acetyl 3,5-di(2-pyridyl)phenyl]platinum'
_chemical_formula_moiety         '0.5(C38 H26 N6 O2 Pt2), 7(O)'
_chemical_formula_sum            'C19 H13 N3 O8 Pt'
_chemical_formula_weight         606.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0179 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 0.0181 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0495 0.0323 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.4814 6.9357 '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      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   35.828(2)
_cell_length_b                   18.4081(9)
_cell_length_c                   6.6356(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4376.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      71.876
_cell_measurement_theta_min      4.85
_shelx_estimated_absorpt_T_max   0.385
_shelx_estimated_absorpt_T_min   0.201
_exptl_absorpt_coefficient_mu    11.789
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   multi-scans
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   1.00
_exptl_transmission_factor_min   0.66349
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8374
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         71.876
_diffrn_reflns_theta_min         4.805
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1533
_reflns_number_total             2305
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2002  (Burla et al.,  2007)'
_refine_diff_density_max         2.533
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.066
_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)+(0.1695P)²+63.0223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2750
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) O5(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.4735(10) 0.2769(11) 0.5000 0.096(10) Uani 1 2 d S T P . .
H1A H 0.4499 0.2580 0.4465 0.145 Uiso 0.5 1 calc R U P A -1
H1B H 0.4771 0.2594 0.6381 0.145 Uiso 0.5 1 calc R U P A -1
H1C H 0.4942 0.2603 0.4154 0.145 Uiso 0.5 1 calc R U P A -1
C2 C 0.4724(8) 0.3581(11) 0.5000 0.071(7) Uani 1 2 d S T P . .
C3 C 0.4325(6) 0.3900(10) 0.5000 0.060(5) Uani 1 2 d S T P . .
C4 C 0.4301(6) 0.4651(9) 0.5000 0.048(4) Uani 1 2 d S T P . .
H4 H 0.4524 0.4929 0.5000 0.057 Uiso 1 2 calc R U P . .
C5 C 0.3957(6) 0.5012(10) 0.5000 0.048(4) Uani 1 2 d S T P . .
C6 C 0.3649(7) 0.4561(10) 0.5000 0.059(5) Uani 1 2 d S T P . .
C7 C 0.3648(7) 0.3801(9) 0.5000 0.055(5) Uani 1 2 d S T P . .
C8 C 0.3994(6) 0.3495(9) 0.5000 0.051(5) Uani 1 2 d S T P . .
H8 H 0.4012 0.2980 0.5000 0.061 Uiso 1 2 calc R U P . .
N1 N 0.3485(5) 0.5913(7) 0.5000 0.044(3) Uani 1 2 d S T P . .
C9 C 0.3871(5) 0.5771(11) 0.5000 0.048(4) Uani 1 2 d S T P . .
C10 C 0.4104(6) 0.6328(9) 0.5000 0.053(5) Uani 1 2 d S T P . .
H10 H 0.4364 0.6228 0.5000 0.064 Uiso 1 2 calc R U P . .
C11 C 0.3993(5) 0.7047(10) 0.5000 0.053(5) Uani 1 2 d S T P . .
H11 H 0.4170 0.7431 0.5000 0.063 Uiso 1 2 calc R U P . .
C12 C 0.3627(6) 0.7184(9) 0.5000 0.055(5) Uani 1 2 d S T P . .
H12 H 0.3538 0.7670 0.5000 0.066 Uiso 1 2 calc R U P . .
C13 C 0.3368(7) 0.6587(10) 0.5000 0.056(5) Uani 1 2 d S T P . .
H13 H 0.3107 0.6683 0.5000 0.067 Uiso 1 2 calc R U P . .
N2 N 0.2996(6) 0.3959(9) 0.5000 0.061(5) Uani 1 2 d S T P . .
C14 C 0.3294(7) 0.3485(11) 0.5000 0.057(5) Uani 1 2 d S T P . .
C15 C 0.3216(8) 0.2728(12) 0.5000 0.072(7) Uani 1 2 d S T P . .
H15 H 0.3415 0.2388 0.5000 0.086 Uiso 1 2 calc R U P . .
C16 C 0.2853(9) 0.2485(13) 0.5000 0.084(8) Uani 1 2 d S T P . .
H16 H 0.2797 0.1980 0.5000 0.100 Uiso 1 2 calc R U P . .
C17 C 0.2589(9) 0.2966(16) 0.5000 0.094(10) Uani 1 2 d S T P . .
H17 H 0.2338 0.2798 0.5000 0.113 Uiso 1 2 calc R U P . .
C18 C 0.2651(7) 0.3747(14) 0.5000 0.073(6) Uani 1 2 d S T P . .
H18 H 0.2450 0.4084 0.5000 0.087 Uiso 1 2 calc R U P . .
C19 C 0.2634(7) 0.5505(12) 0.5000 0.064(6) Uani 1 2 d S T P . .
N3 N 0.2336(7) 0.5733(11) 0.5000 0.087(6) Uani 1 2 d S T P . .
O1 O 0.4987(5) 0.3957(11) 0.5000 0.110(9) Uani 1 2 d S T P . .
Pt01 Pt 0.31555(2) 0.50219(4) 0.5000 0.0500(5) Uani 1 2 d S T P . .
O2 O 0.1717(9) 0.5911(17) 0.803(5) 0.256(17) Uani 1 1 d . . . . .
O3 O 0.4376(3) 0.0941(6) 0.2372(15) 0.058(2) Uiso 1 1 d . . . . .
O4 O 0.4365(3) 0.0924(5) 0.3885(17) 0.062(2) Uiso 1 1 d . . . . .
O5 O 0.4462(5) 0.0925(9) 0.106(3) 0.051(4) Uiso 0.5 1 d . . P . .


_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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.49(3) . ?
C2 C3 1.55(3) . ?
C2 O1 1.17(3) . ?
C3 C4 1.38(2) . ?
C3 C8 1.40(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(3) . ?
C5 C6 1.38(3) . ?
C5 C9 1.43(2) . ?
C6 C7 1.40(2) . ?
C6 Pt01 1.96(2) . ?
C7 C8 1.36(3) . ?
C7 C14 1.40(3) . ?
C8 H8 0.9500 . ?
N1 C9 1.41(2) . ?
N1 C13 1.31(2) . ?
N1 Pt01 2.022(14) . ?
C9 C10 1.32(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.38(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.34(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.44(3) . ?
C13 H13 0.9500 . ?
N2 C14 1.38(3) . ?
N2 C18 1.29(3) . ?
N2 Pt01 2.038(16) . ?
C14 C15 1.42(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.30(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.46(3) . ?
C18 H18 0.9500 . ?
C19 N3 1.15(3) . ?
C19 Pt01 2.07(3) . ?
O3 O4 1.005(12) . ?
O3 O5 0.927(19) . ?
O4 O4 1.48(2) 10_556 ?
O5 O5 1.40(4) 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 114(2) . . ?
O1 C2 C1 125(3) . . ?
O1 C2 C3 121.4(19) . . ?
C4 C3 C2 116(2) . . ?
C4 C3 C8 118.6(19) . . ?
C8 C3 C2 125.5(18) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C9 130.9(18) . . ?
C6 C5 C4 114.6(17) . . ?
C6 C5 C9 114.5(18) . . ?
C5 C6 C7 127(2) . . ?
C5 C6 Pt01 117.4(13) . . ?
C7 C6 Pt01 115.4(19) . . ?
C8 C7 C6 114(2) . . ?
C8 C7 C14 130.9(17) . . ?
C14 C7 C6 115(2) . . ?
C3 C8 H8 118.3 . . ?
C7 C8 C3 123.4(16) . . ?
C7 C8 H8 118.3 . . ?
C9 N1 Pt01 115.0(12) . . ?
C13 N1 C9 119.6(17) . . ?
C13 N1 Pt01 125.5(15) . . ?
N1 C9 C5 113.3(17) . . ?
C10 C9 C5 128.3(19) . . ?
C10 C9 N1 118.4(18) . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C11 124(2) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(19) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(18) . . ?
C13 C12 H12 120.3 . . ?
N1 C13 C12 121(2) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C14 N2 Pt01 113.0(14) . . ?
C18 N2 C14 123(2) . . ?
C18 N2 Pt01 123.8(18) . . ?
C7 C14 C15 126(2) . . ?
N2 C14 C7 116.0(18) . . ?
N2 C14 C15 118(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118(2) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 117.9 . . ?
C16 C17 C18 124(3) . . ?
C18 C17 H17 117.9 . . ?
N2 C18 C17 116(3) . . ?
N2 C18 H18 121.8 . . ?
C17 C18 H18 121.8 . . ?
N3 C19 Pt01 176(2) . . ?
C6 Pt01 N1 79.9(7) . . ?
C6 Pt01 N2 80.6(8) . . ?
C6 Pt01 C19 179.8(8) . . ?
N1 Pt01 N2 160.5(7) . . ?
N1 Pt01 C19 100.3(7) . . ?
N2 Pt01 C19 99.1(8) . . ?
O5 O3 O4 162.2(19) . . ?
O3 O4 O4 177.2(9) . 10_556 ?
O3 O5 O5 160.4(13) . 10 ?

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
C1 C2 C3 C4 180.0 . . . . ?
C1 C2 C3 C8 0.0 . . . . ?
C2 C3 C4 C5 180.0 . . . . ?
C2 C3 C8 C7 180.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C9 180.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 Pt01 180.0 . . . . ?
C4 C5 C9 N1 180.0 . . . . ?
C4 C5 C9 C10 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C14 180.0 . . . . ?
C5 C9 C10 C11 180.0 . . . . ?
C6 C5 C9 N1 0.0 . . . . ?
C6 C5 C9 C10 180.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C14 N2 0.0 . . . . ?
C6 C7 C14 C15 180.0 . . . . ?
C7 C14 C15 C16 180.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C7 C14 N2 180.0 . . . . ?
C8 C7 C14 C15 0.0 . . . . ?
N1 C9 C10 C11 0.0 . . . . ?
C9 C5 C6 C7 180.0 . . . . ?
C9 C5 C6 Pt01 0.0 . . . . ?
C9 N1 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 N1 0.0 . . . . ?
C13 N1 C9 C5 180.0 . . . . ?
C13 N1 C9 C10 0.0 . . . . ?
N2 C14 C15 C16 0.0 . . . . ?
C14 C7 C8 C3 180.0 . . . . ?
C14 N2 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 N2 0.0 . . . . ?
C18 N2 C14 C7 180.0 . . . . ?
C18 N2 C14 C15 0.0 . . . . ?
O1 C2 C3 C4 0.0 . . . . ?
O1 C2 C3 C8 180.0 . . . . ?
Pt01 C6 C7 C8 180.0 . . . . ?
Pt01 C6 C7 C14 0.0 . . . . ?
Pt01 N1 C9 C5 0.0 . . . . ?
Pt01 N1 C9 C10 180.0 . . . . ?
Pt01 N1 C13 C12 180.0 . . . . ?
Pt01 N2 C14 C7 0.0 . . . . ?
Pt01 N2 C14 C15 180.0 . . . . ?
Pt01 N2 C18 C17 180.0 . . . . ?
O4 O3 O5 O5 174(3) . . . 10 ?

_olex2_exptl_crystal_mounting_method 'Mounted with oil'
_olex2_submission_original_sample_id 2_green
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Water/methanol/acetone'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_2_yellow
_database_code_depnum_ccdc_archive 'CCDC 2238848'
loop_
_audit_author_name
_audit_author_address
'Paul R Raithby'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT975_2_yellow            
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From O1      .       0.58 eA-3
RESPONSE: Disordered solvent
;
# Added during the CSD deposition process: Sunday 29 January 2023 07:34 PM
# end Validation Reply Form

_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
Cyano[acetyl 3,5-di(2-pyridyl)phenyl]platinum
;
_chemical_formula_moiety         'C19 H13 N3 O Pt'
_chemical_formula_sum            'C19 H13 N3 O Pt'
_chemical_formula_weight         494.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   6.8945(2)
_cell_length_b                   15.5988(4)
_cell_length_c                   14.7127(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.975(3)
_cell_angle_gamma                90
_cell_volume                     1541.90(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11454
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      29.0500
_cell_measurement_theta_min      2.9700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.110
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.674
_diffrn_reflns_theta_min         2.841
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3168
_reflns_number_total             4100
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2002  (Burla et al.,  2007)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.037
_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)+(0.0127P)²+0.7909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0448
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C10(H10), C8(H8), C12(H12), C15(H15), C4(H4), C17(H17), C13(H13),
 C11(H11), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1 Pt 0.31387(2) 0.09751(2) 0.57445(2) 0.01909(5) Uani 1 1 d . . . . .
N3 N 0.4449(6) 0.2950(2) 0.5861(2) 0.0380(9) Uani 1 1 d . . . . .
C3 C 0.1714(5) -0.1962(2) 0.5814(3) 0.0238(8) Uani 1 1 d . . . . .
C2 C 0.1232(6) -0.2889(2) 0.5870(3) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.2970(5) 0.0000(2) 0.7402(3) 0.0222(8) Uani 1 1 d . . . . .
C18 C 0.2818(5) 0.1241(2) 0.3667(3) 0.0240(8) Uani 1 1 d . . . . .
H18 H 0.3112 0.1826 0.3819 0.029 Uiso 1 1 calc R U . . .
C1 C 0.0960(7) -0.3429(3) 0.5003(3) 0.0391(11) Uani 1 1 d . . . . .
H1A H 0.0797 -0.4031 0.5162 0.059 Uiso 1 1 calc R U . . .
H1B H 0.2131 -0.3371 0.4734 0.059 Uiso 1 1 calc R U . . .
H1C H -0.0226 -0.3237 0.4549 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3045(6) -0.0182(3) 0.8327(3) 0.0270(9) Uani 1 1 d . . . . .
H10 H 0.2828 -0.0752 0.8510 0.032 Uiso 1 1 calc R U . . .
N1 N 0.3333(4) 0.08162(18) 0.7134(2) 0.0208(7) Uani 1 1 d . . . . .
O1 O 0.1082(5) -0.32075(18) 0.6605(2) 0.0434(8) Uani 1 1 d . . . . .
C6 C 0.2516(5) -0.0232(2) 0.5774(2) 0.0192(8) Uani 1 1 d . . . . .
C19 C 0.3938(6) 0.2248(2) 0.5781(3) 0.0243(8) Uani 1 1 d . . . . .
C8 C 0.1740(5) -0.1570(2) 0.4965(3) 0.0236(8) Uani 1 1 d . . . . .
H8 H 0.1492 -0.1897 0.4406 0.028 Uiso 1 1 calc R U . . .
N2 N 0.2699(4) 0.06910(18) 0.4359(2) 0.0211(7) Uani 1 1 d . . . . .
C12 C 0.3819(6) 0.1276(3) 0.8716(3) 0.0328(10) Uani 1 1 d . . . . .
H12 H 0.4117 0.1725 0.9162 0.039 Uiso 1 1 calc R U . . .
C15 C 0.1918(5) -0.0425(2) 0.3219(3) 0.0240(8) Uani 1 1 d . . . . .
H15 H 0.1590 -0.1007 0.3069 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2109(5) -0.1489(2) 0.6650(3) 0.0244(9) Uani 1 1 d . . . . .
H4 H 0.2105 -0.1763 0.7226 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2533(6) 0.0991(3) 0.2750(3) 0.0276(9) Uani 1 1 d . . . . .
H17 H 0.2652 0.1395 0.2282 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3767(6) 0.1433(2) 0.7783(3) 0.0286(9) Uani 1 1 d . . . . .
H13 H 0.4048 0.1995 0.7598 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2134(5) -0.0692(2) 0.4941(3) 0.0209(8) Uani 1 1 d . . . . .
C14 C 0.2238(5) -0.0154(2) 0.4134(2) 0.0199(8) Uani 1 1 d . . . . .
C11 C 0.3435(6) 0.0463(3) 0.8987(3) 0.0319(10) Uani 1 1 d . . . . .
H11 H 0.3436 0.0345 0.9621 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2506(5) -0.0616(2) 0.6625(3) 0.0224(8) Uani 1 1 d . . . . .
C16 C 0.2073(5) 0.0148(2) 0.2518(3) 0.0267(9) Uani 1 1 d . . . . .
H16 H 0.1865 -0.0038 0.1888 0.032 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
Pt1 N1 2.033(3) . ?
Pt1 C6 1.934(3) . ?
Pt1 C19 2.058(4) . ?
Pt1 N2 2.042(3) . ?
N3 C19 1.148(5) . ?
C3 C2 1.489(5) . ?
C3 C8 1.395(5) . ?
C3 C4 1.408(5) . ?
C2 C1 1.505(6) . ?
C2 O1 1.216(5) . ?
C9 C10 1.381(5) . ?
C9 N1 1.372(4) . ?
C9 C5 1.472(5) . ?
C18 H18 0.9500 . ?
C18 N2 1.347(5) . ?
C18 C17 1.376(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
N1 C13 1.342(5) . ?
C6 C7 1.393(5) . ?
C6 C5 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(5) . ?
N2 C14 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C12 C11 1.373(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(5) . ?
C15 C16 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.378(5) . ?
C13 H13 0.9500 . ?
C7 C14 1.468(5) . ?
C11 H11 0.9500 . ?
C16 H16 0.9500 . ?

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
N1 Pt1 C19 97.74(13) . . ?
N1 Pt1 N2 159.89(12) . . ?
C6 Pt1 N1 79.84(13) . . ?
C6 Pt1 C19 176.61(15) . . ?
C6 Pt1 N2 80.04(13) . . ?
N2 Pt1 C19 102.37(13) . . ?
C8 C3 C2 121.6(3) . . ?
C8 C3 C4 120.9(3) . . ?
C4 C3 C2 117.5(3) . . ?
C3 C2 C1 118.9(4) . . ?
O1 C2 C3 120.7(4) . . ?
O1 C2 C1 120.4(4) . . ?
C10 C9 C5 125.7(3) . . ?
N1 C9 C10 120.4(3) . . ?
N1 C9 C5 113.9(3) . . ?
N2 C18 H18 118.6 . . ?
N2 C18 C17 122.7(4) . . ?
C17 C18 H18 118.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 N1 Pt1 115.3(2) . . ?
C13 N1 Pt1 125.6(3) . . ?
C13 N1 C9 119.1(3) . . ?
C7 C6 Pt1 118.7(3) . . ?
C5 C6 Pt1 119.1(3) . . ?
C5 C6 C7 122.2(3) . . ?
N3 C19 Pt1 175.5(3) . . ?
C3 C8 H8 120.2 . . ?
C3 C8 C7 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C18 N2 Pt1 126.5(3) . . ?
C18 N2 C14 118.6(3) . . ?
C14 N2 Pt1 114.9(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(4) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
N1 C13 C12 122.0(4) . . ?
N1 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C14 112.6(3) . . ?
C8 C7 C14 128.7(3) . . ?
N2 C14 C15 120.2(3) . . ?
N2 C14 C7 113.8(3) . . ?
C15 C14 C7 126.0(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C6 C5 C9 111.9(3) . . ?
C6 C5 C4 119.1(4) . . ?
C4 C5 C9 129.0(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?

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
Pt1 N1 C13 C12 178.3(3) . . . . ?
Pt1 C6 C7 C8 178.2(3) . . . . ?
Pt1 C6 C7 C14 -1.0(4) . . . . ?
Pt1 C6 C5 C9 0.9(4) . . . . ?
Pt1 C6 C5 C4 -178.3(3) . . . . ?
Pt1 N2 C14 C15 -179.7(3) . . . . ?
Pt1 N2 C14 C7 0.5(4) . . . . ?
C3 C8 C7 C6 0.8(5) . . . . ?
C3 C8 C7 C14 179.8(3) . . . . ?
C3 C4 C5 C9 -179.5(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C2 C3 C8 C7 177.8(3) . . . . ?
C2 C3 C4 C5 -178.0(3) . . . . ?
C9 C10 C11 C12 -2.5(6) . . . . ?
C9 N1 C13 C12 -1.4(6) . . . . ?
C18 N2 C14 C15 0.4(5) . . . . ?
C18 N2 C14 C7 -179.5(3) . . . . ?
C18 C17 C16 C15 -0.2(5) . . . . ?
C10 C9 N1 Pt1 -179.5(3) . . . . ?
C10 C9 N1 C13 0.2(5) . . . . ?
C10 C9 C5 C6 179.0(3) . . . . ?
C10 C9 C5 C4 -1.9(6) . . . . ?
N1 C9 C10 C11 1.7(5) . . . . ?
N1 C9 C5 C6 -0.6(4) . . . . ?
N1 C9 C5 C4 178.5(3) . . . . ?
C6 C7 C14 N2 0.3(4) . . . . ?
C6 C7 C14 C15 -179.6(3) . . . . ?
C8 C3 C2 C1 5.9(5) . . . . ?
C8 C3 C2 O1 -174.9(4) . . . . ?
C8 C3 C4 C5 0.8(5) . . . . ?
C8 C7 C14 N2 -178.8(3) . . . . ?
C8 C7 C14 C15 1.3(6) . . . . ?
N2 C18 C17 C16 1.1(6) . . . . ?
C4 C3 C2 C1 -175.3(3) . . . . ?
C4 C3 C2 O1 3.9(5) . . . . ?
C4 C3 C8 C7 -1.0(5) . . . . ?
C17 C18 N2 Pt1 178.8(3) . . . . ?
C17 C18 N2 C14 -1.2(5) . . . . ?
C13 C12 C11 C10 1.3(6) . . . . ?
C7 C6 C5 C9 179.4(3) . . . . ?
C7 C6 C5 C4 0.3(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C11 C12 C13 N1 0.7(6) . . . . ?
C5 C9 C10 C11 -177.8(4) . . . . ?
C5 C9 N1 Pt1 0.1(4) . . . . ?
C5 C9 N1 C13 179.8(3) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C5 C6 C7 C14 -179.6(3) . . . . ?
C16 C15 C14 N2 0.5(5) . . . . ?
C16 C15 C14 C7 -179.6(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted in oil'
_olex2_submission_original_sample_id 2_yellow
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3_yellow
_database_code_depnum_ccdc_archive 'CCDC 2238849'
loop_
_audit_author_name
_audit_author_address
'Paul R Raithby'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_3_yellow            
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      25.00 Degree
RESPONSE: A weakly diffracting crystal with little data above 0.8 Angstrom
;
_vrf_PLAT911_3_yellow            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1051 Report
RESPONSE: Low angle data omitted
;
# Added during the CSD deposition process: Sunday 29 January 2023 07:34 PM
# end Validation Reply Form

_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
Cyano[acetyl 3,5-di(2-pyridyl)phenyl]platinum 
;
_chemical_formula_moiety         '2(C20 H15 N3 O2 Pt), C H2 Cl2'
_chemical_formula_sum            'C41 H32 Cl2 N6 O4 Pt2'
_chemical_formula_weight         1133.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0179 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0181 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0495 0.0323 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.4814 6.9357 '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                   7.2730(2)
_cell_length_b                   11.5993(2)
_cell_length_c                   21.8397(4)
_cell_angle_alpha                87.882(2)
_cell_angle_beta                 85.973(2)
_cell_angle_gamma                83.861(2)
_cell_volume                     1826.54(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12299
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.4850
_cell_measurement_theta_min      4.3810
_shelx_estimated_absorpt_T_max   0.313
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    15.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33792
_exptl_absorpt_correction_type   multi-scan
_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.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21583
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         71.920
_diffrn_reflns_theta_min         4.393
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5178
_reflns_number_total             5670
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2002  (Burla et al.,  2007)'
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+1.2338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1325
_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.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C22(H22A,H22B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C25(H25), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C -0.1229(16) 0.3825(8) 0.4801(4) 0.046(3) Uani 1 1 d . . . . .
H1A H 0.0047 0.3778 0.4924 0.069 Uiso 1 1 calc R U . . .
H1B H -0.1836 0.3173 0.4990 0.069 Uiso 1 1 calc R U . . .
H1C H -0.1908 0.4557 0.4935 0.069 Uiso 1 1 calc R U . . .
C2 C -0.1211(13) 0.3772(6) 0.4113(4) 0.026(2) Uani 1 1 d . . . . .
H2A H -0.0344 0.3109 0.3963 0.031 Uiso 1 1 calc R U . . .
H2B H -0.2465 0.3672 0.3987 0.031 Uiso 1 1 calc R U . . .
C3 C -0.0546(11) 0.4960(6) 0.3237(3) 0.0219(19) Uani 1 1 d . . . . .
C4 C 0.0014(11) 0.6102(6) 0.3015(3) 0.0209(19) Uani 1 1 d . . . . .
C5 C 0.0247(11) 0.6314(6) 0.2377(3) 0.0201(19) Uani 1 1 d . . . . .
H5 H 0.0078 0.5724 0.2103 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0719(11) 0.7371(6) 0.2150(3) 0.0197(19) Uani 1 1 d . . . . .
C7 C 0.0994(10) 0.8210(5) 0.2569(3) 0.0174(18) Uani 1 1 d . . . . .
C8 C 0.0799(11) 0.8026(6) 0.3195(3) 0.0202(18) Uani 1 1 d . . . . .
C9 C 0.0303(11) 0.6957(5) 0.3427(3) 0.0208(19) Uani 1 1 d . . . . .
H9 H 0.0162 0.6809 0.3857 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1104(11) 0.7771(6) 0.1509(3) 0.0209(19) Uani 1 1 d . . . . .
C11 C 0.1048(12) 0.7109(6) 0.0996(3) 0.026(2) Uani 1 1 d . . . . .
H11 H 0.0728 0.6336 0.1041 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1458(13) 0.7578(6) 0.0423(4) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.1446 0.7121 0.0072 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1886(14) 0.8702(7) 0.0352(4) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.2110 0.9041 -0.0045 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1982(12) 0.9335(6) 0.0880(4) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.2326 1.0103 0.0838 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1217(11) 0.9028(6) 0.3543(3) 0.0198(19) Uani 1 1 d . . . . .
C16 C 0.1214(13) 0.9072(7) 0.4169(4) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.0877 0.8433 0.4421 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1701(12) 1.0049(6) 0.4429(3) 0.026(2) Uani 1 1 d . . . . .
H17 H 0.1712 1.0082 0.4863 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2178(11) 1.0989(6) 0.4060(3) 0.0252(19) Uani 1 1 d . . . . .
H18 H 0.2517 1.1669 0.4234 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2143(12) 1.0902(6) 0.3438(3) 0.025(2) Uani 1 1 d . . . . .
H19 H 0.2429 1.1548 0.3182 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2700(13) 1.1254(6) 0.1937(3) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.6510(16) 0.6169(8) -0.0464(4) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.7530 0.5625 -0.0323 0.077 Uiso 1 1 calc R U . . .
H21B H 0.6572 0.6203 -0.0914 0.077 Uiso 1 1 calc R U . . .
H21C H 0.5324 0.5906 -0.0307 0.077 Uiso 1 1 calc R U . . .
C22 C 0.6668(14) 0.7359(7) -0.0229(3) 0.035(2) Uani 1 1 d . . . . .
H22A H 0.7906 0.7608 -0.0350 0.042 Uiso 1 1 calc R U . . .
H22B H 0.5712 0.7934 -0.0396 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6558(12) 0.8226(6) 0.0737(3) 0.024(2) Uani 1 1 d . . . . .
C24 C 0.6253(11) 0.8065(6) 0.1421(3) 0.0168(18) Uani 1 1 d . . . . .
C25 C 0.6548(11) 0.8974(6) 0.1782(3) 0.0213(19) Uani 1 1 d . . . . .
H25 H 0.6881 0.9682 0.1595 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6355(11) 0.8855(6) 0.2424(3) 0.0204(18) Uani 1 1 d . . . . .
C27 C 0.5818(11) 0.7811(6) 0.2675(3) 0.0202(18) Uani 1 1 d . . . . .
C28 C 0.5503(11) 0.6889(6) 0.2313(3) 0.0158(18) Uani 1 1 d . . . . .
C29 C 0.5699(12) 0.7013(6) 0.1686(3) 0.0211(19) Uani 1 1 d . . . . .
H29 H 0.5466 0.6402 0.1433 0.025 Uiso 1 1 calc R U . . .
C30 C 0.6606(11) 0.9683(6) 0.2882(3) 0.0212(19) Uani 1 1 d . . . . .
C31 C 0.7064(12) 1.0795(6) 0.2775(4) 0.027(2) Uani 1 1 d . . . . .
H31 H 0.7235 1.1081 0.2364 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7280(11) 1.1498(6) 0.3248(4) 0.026(2) Uani 1 1 d . . . . .
H32 H 0.7639 1.2256 0.3169 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6962(11) 1.1082(6) 0.3846(3) 0.0254(19) Uani 1 1 d . . . . .
H33 H 0.7043 1.1565 0.4183 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6532(12) 0.9968(6) 0.3944(3) 0.026(2) Uani 1 1 d . . . . .
H34 H 0.6357 0.9679 0.4355 0.032 Uiso 1 1 calc R U . . .
C35 C 0.4979(11) 0.5875(5) 0.2691(3) 0.0156(18) Uani 1 1 d . . . . .
C36 C 0.4531(11) 0.4843(5) 0.2473(3) 0.0198(18) Uani 1 1 d . . . . .
H36 H 0.4562 0.4739 0.2043 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4039(12) 0.3964(6) 0.2875(3) 0.027(2) Uani 1 1 d . . . . .
H37 H 0.3711 0.3260 0.2725 0.032 Uiso 1 1 calc R U . . .
C38 C 0.4030(11) 0.4125(6) 0.3502(3) 0.024(2) Uani 1 1 d . . . . .
H38 H 0.3699 0.3532 0.3787 0.029 Uiso 1 1 calc R U . . .
C39 C 0.4502(11) 0.5145(6) 0.3701(3) 0.024(2) Uani 1 1 d . . . . .
H39 H 0.4494 0.5251 0.4131 0.029 Uiso 1 1 calc R U . . .
C40 C 0.5702(13) 0.7345(6) 0.4507(3) 0.029(2) Uani 1 1 d . . . . .
C41 C 0.863(2) 0.3134(8) 0.1569(5) 0.072(4) Uani 1 1 d . . . . .
H41A H 0.9870 0.3073 0.1732 0.086 Uiso 1 1 calc R U . . .
H41B H 0.7695 0.3197 0.1923 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8326(4) 0.43997(19) 0.10995(12) 0.0547(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8403(4) 0.18881(19) 0.11815(10) 0.0525(7) Uani 1 1 d . . . . .
N1 N 0.1594(9) 0.8875(4) 0.1455(2) 0.0200(15) Uani 1 1 d . . . . .
N2 N 0.1727(9) 0.9955(5) 0.3174(3) 0.0228(16) Uani 1 1 d . . . . .
N3 N 0.3223(13) 1.2107(6) 0.1803(3) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.6347(9) 0.9268(5) 0.3480(3) 0.0186(15) Uani 1 1 d . . . . .
N5 N 0.4983(9) 0.6013(5) 0.3312(3) 0.0206(16) Uani 1 1 d . . . . .
N6 N 0.5751(13) 0.7240(6) 0.5022(3) 0.045(2) Uani 1 1 d . . . . .
O1 O -0.0892(8) 0.4207(4) 0.2913(2) 0.0299(14) Uani 1 1 d . . . . .
O2 O -0.0613(8) 0.4865(4) 0.3856(2) 0.0235(13) Uani 1 1 d . . . . .
O3 O 0.6897(9) 0.9130(4) 0.0487(3) 0.0395(17) Uani 1 1 d . . . . .
O4 O 0.6392(8) 0.7247(4) 0.0431(2) 0.0305(14) Uani 1 1 d . . . . .
Pt1 Pt 0.17592(5) 0.96842(2) 0.22510(2) 0.01936(15) Uani 1 1 d . . . . .
Pt2 Pt 0.56670(4) 0.75953(2) 0.35608(2) 0.01712(15) 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.505(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O2 1.464(8) . ?
C3 C4 1.482(9) . ?
C3 O1 1.201(9) . ?
C3 O2 1.350(8) . ?
C4 C5 1.407(10) . ?
C4 C9 1.404(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(10) . ?
C6 C7 1.399(10) . ?
C6 C10 1.477(8) . ?
C7 C8 1.375(9) . ?
C7 Pt1 1.944(6) . ?
C8 C9 1.396(9) . ?
C8 C15 1.482(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(11) . ?
C10 N1 1.364(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(13) . ?
C14 H14 0.9500 . ?
C14 N1 1.370(9) . ?
C15 C16 1.369(10) . ?
C15 N2 1.386(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(10) . ?
C19 H19 0.9500 . ?
C19 N2 1.332(10) . ?
C20 N3 1.119(10) . ?
C20 Pt1 2.089(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.508(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 O4 1.446(8) . ?
C23 C24 1.501(9) . ?
C23 O3 1.205(8) . ?
C23 O4 1.359(9) . ?
C24 C25 1.384(10) . ?
C24 C29 1.417(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(10) . ?
C26 C27 1.394(9) . ?
C26 C30 1.447(10) . ?
C27 C28 1.401(10) . ?
C27 Pt2 1.939(7) . ?
C28 C29 1.370(9) . ?
C28 C35 1.481(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(10) . ?
C30 N4 1.382(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(10) . ?
C34 H34 0.9500 . ?
C34 N4 1.346(9) . ?
C35 C36 1.382(10) . ?
C35 N5 1.370(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(11) . ?
C39 H39 0.9500 . ?
C39 N5 1.353(8) . ?
C40 N6 1.129(10) . ?
C40 Pt2 2.078(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 Cl1 1.763(9) . ?
C41 Cl2 1.729(11) . ?
N1 Pt1 2.022(6) . ?
N2 Pt1 2.051(6) . ?
N4 Pt2 2.051(6) . ?
N5 Pt2 2.054(6) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O2 C2 C1 107.3(6) . . ?
O2 C2 H2A 110.3 . . ?
O2 C2 H2B 110.3 . . ?
O1 C3 C4 125.0(7) . . ?
O1 C3 O2 123.8(6) . . ?
O2 C3 C4 111.2(6) . . ?
C5 C4 C3 118.2(7) . . ?
C9 C4 C3 121.3(6) . . ?
C9 C4 C5 120.5(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 118.2(6) . . ?
C5 C6 C10 129.8(7) . . ?
C7 C6 C10 111.9(6) . . ?
C6 C7 Pt1 118.4(5) . . ?
C8 C7 C6 122.9(6) . . ?
C8 C7 Pt1 118.6(6) . . ?
C7 C8 C9 119.0(7) . . ?
C7 C8 C15 113.0(6) . . ?
C9 C8 C15 128.0(6) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 C4 119.1(6) . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C6 125.1(7) . . ?
N1 C10 C6 113.7(7) . . ?
N1 C10 C11 121.2(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(7) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.3(7) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.2 . . ?
N1 C14 C13 121.6(8) . . ?
N1 C14 H14 119.2 . . ?
C16 C15 C8 125.8(7) . . ?
C16 C15 N2 120.3(7) . . ?
N2 C15 C8 113.8(6) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(7) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(7) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 121.1 . . ?
C19 C18 C17 117.8(7) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 118.5 . . ?
N2 C19 C18 123.0(6) . . ?
N2 C19 H19 118.5 . . ?
N3 C20 Pt1 176.0(8) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
O4 C22 C21 105.5(6) . . ?
O4 C22 H22A 110.6 . . ?
O4 C22 H22B 110.6 . . ?
O3 C23 C24 123.5(7) . . ?
O3 C23 O4 123.7(7) . . ?
O4 C23 C24 112.8(6) . . ?
C25 C24 C23 117.7(6) . . ?
C25 C24 C29 121.3(6) . . ?
C29 C24 C23 121.0(7) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C30 129.1(6) . . ?
C27 C26 C25 117.6(7) . . ?
C27 C26 C30 113.3(6) . . ?
C26 C27 C28 122.6(7) . . ?
C26 C27 Pt2 118.3(6) . . ?
C28 C27 Pt2 118.9(5) . . ?
C27 C28 C35 111.9(6) . . ?
C29 C28 C27 119.4(6) . . ?
C29 C28 C35 128.8(7) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 C24 119.0(7) . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C26 126.6(7) . . ?
C31 C30 N4 119.4(7) . . ?
N4 C30 C26 114.0(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(7) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.7(7) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(7) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 118.9 . . ?
N4 C34 C33 122.3(7) . . ?
N4 C34 H34 118.9 . . ?
C36 C35 C28 126.1(6) . . ?
N5 C35 C28 114.3(6) . . ?
N5 C35 C36 119.7(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.9(7) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.1(6) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 118.7 . . ?
N5 C39 C38 122.5(7) . . ?
N5 C39 H39 118.7 . . ?
N6 C40 Pt2 177.7(8) . . ?
H41A C41 H41B 107.8 . . ?
Cl1 C41 H41A 109.0 . . ?
Cl1 C41 H41B 109.0 . . ?
Cl2 C41 H41A 109.0 . . ?
Cl2 C41 H41B 109.0 . . ?
Cl2 C41 Cl1 112.7(6) . . ?
C10 N1 C14 118.6(6) . . ?
C10 N1 Pt1 116.1(4) . . ?
C14 N1 Pt1 125.3(5) . . ?
C15 N2 Pt1 114.1(5) . . ?
C19 N2 C15 119.1(6) . . ?
C19 N2 Pt1 126.8(5) . . ?
C30 N4 Pt2 114.6(5) . . ?
C34 N4 C30 119.1(6) . . ?
C34 N4 Pt2 126.3(5) . . ?
C35 N5 Pt2 114.9(4) . . ?
C39 N5 C35 119.2(6) . . ?
C39 N5 Pt2 125.8(5) . . ?
C3 O2 C2 114.6(6) . . ?
C23 O4 C22 114.9(6) . . ?
C7 Pt1 C20 177.0(3) . . ?
C7 Pt1 N1 79.9(3) . . ?
C7 Pt1 N2 80.4(3) . . ?
N1 Pt1 C20 101.8(3) . . ?
N1 Pt1 N2 160.2(2) . . ?
N2 Pt1 C20 97.8(3) . . ?
C27 Pt2 C40 176.1(3) . . ?
C27 Pt2 N4 79.7(3) . . ?
C27 Pt2 N5 80.0(3) . . ?
N4 Pt2 C40 99.5(3) . . ?
N4 Pt2 N5 159.7(2) . . ?
N5 Pt2 C40 100.8(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
C13 H13 Cl2 0.95 2.81 3.469(9) 127.6 2_665
C13 H13 O3 0.95 2.46 3.221(9) 137.5 2_675
C18 H18 N6 0.95 2.57 3.449(12) 153.8 2_676
C31 H31 Cl2 0.95 2.82 3.759(8) 170.0 1_565
C41 H41A N3 0.99 2.59 3.493(16) 152.5 1_645

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
C1 C2 O2 C3 -179.2(7) . . . . ?
C3 C4 C5 C6 178.3(7) . . . . ?
C3 C4 C9 C8 -178.9(7) . . . . ?
C4 C3 O2 C2 178.3(6) . . . . ?
C4 C5 C6 C7 1.3(11) . . . . ?
C4 C5 C6 C10 177.4(8) . . . . ?
C5 C4 C9 C8 0.9(12) . . . . ?
C5 C6 C7 C8 -0.5(11) . . . . ?
C5 C6 C7 Pt1 177.6(6) . . . . ?
C5 C6 C10 C11 0.2(13) . . . . ?
C5 C6 C10 N1 -178.0(8) . . . . ?
C6 C7 C8 C9 -0.1(11) . . . . ?
C6 C7 C8 C15 178.2(7) . . . . ?
C6 C10 C11 C12 -179.2(8) . . . . ?
C6 C10 N1 C14 -180.0(7) . . . . ?
C6 C10 N1 Pt1 1.8(8) . . . . ?
C7 C6 C10 C11 176.4(8) . . . . ?
C7 C6 C10 N1 -1.7(9) . . . . ?
C7 C8 C9 C4 -0.1(11) . . . . ?
C7 C8 C15 C16 -177.1(8) . . . . ?
C7 C8 C15 N2 -0.1(9) . . . . ?
C8 C15 C16 C17 177.5(7) . . . . ?
C8 C15 N2 C19 -179.7(7) . . . . ?
C8 C15 N2 Pt1 0.1(8) . . . . ?
C9 C4 C5 C6 -1.5(12) . . . . ?
C9 C8 C15 C16 1.0(13) . . . . ?
C9 C8 C15 N2 178.0(7) . . . . ?
C10 C6 C7 C8 -177.2(7) . . . . ?
C10 C6 C7 Pt1 0.8(8) . . . . ?
C10 C11 C12 C13 -1.3(14) . . . . ?
C11 C10 N1 C14 1.8(11) . . . . ?
C11 C10 N1 Pt1 -176.4(6) . . . . ?
C11 C12 C13 C14 3.1(15) . . . . ?
C12 C13 C14 N1 -2.5(15) . . . . ?
C13 C14 N1 C10 0.1(13) . . . . ?
C13 C14 N1 Pt1 178.1(7) . . . . ?
C15 C8 C9 C4 -178.2(7) . . . . ?
C15 C16 C17 C18 0.6(13) . . . . ?
C16 C15 N2 C19 -2.5(11) . . . . ?
C16 C15 N2 Pt1 177.2(6) . . . . ?
C16 C17 C18 C19 0.0(12) . . . . ?
C17 C18 C19 N2 -1.9(12) . . . . ?
C18 C19 N2 C15 3.2(12) . . . . ?
C18 C19 N2 Pt1 -176.5(6) . . . . ?
C21 C22 O4 C23 177.4(8) . . . . ?
C23 C24 C25 C26 -177.5(7) . . . . ?
C23 C24 C29 C28 177.6(7) . . . . ?
C24 C23 O4 C22 179.8(7) . . . . ?
C24 C25 C26 C27 -1.6(11) . . . . ?
C24 C25 C26 C30 179.6(8) . . . . ?
C25 C24 C29 C28 -1.9(12) . . . . ?
C25 C26 C27 C28 1.1(11) . . . . ?
C25 C26 C27 Pt2 176.8(6) . . . . ?
C25 C26 C30 C31 1.4(14) . . . . ?
C25 C26 C30 N4 -178.4(8) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C26 C27 C28 C35 179.0(7) . . . . ?
C26 C30 C31 C32 -179.5(8) . . . . ?
C26 C30 N4 C34 -179.5(7) . . . . ?
C26 C30 N4 Pt2 -0.2(8) . . . . ?
C27 C26 C30 C31 -177.5(8) . . . . ?
C27 C26 C30 N4 2.7(10) . . . . ?
C27 C28 C29 C24 1.3(11) . . . . ?
C27 C28 C35 C36 178.1(7) . . . . ?
C27 C28 C35 N5 -2.7(9) . . . . ?
C28 C35 C36 C37 -179.1(7) . . . . ?
C28 C35 N5 C39 179.1(6) . . . . ?
C28 C35 N5 Pt2 1.0(8) . . . . ?
C29 C24 C25 C26 2.0(12) . . . . ?
C29 C28 C35 C36 -1.8(13) . . . . ?
C29 C28 C35 N5 177.4(7) . . . . ?
C30 C26 C27 C28 -179.8(7) . . . . ?
C30 C26 C27 Pt2 -4.1(9) . . . . ?
C30 C31 C32 C33 -2.2(13) . . . . ?
C31 C30 N4 C34 0.7(11) . . . . ?
C31 C30 N4 Pt2 179.9(6) . . . . ?
C31 C32 C33 C34 3.1(12) . . . . ?
C32 C33 C34 N4 -2.1(13) . . . . ?
C33 C34 N4 C30 0.2(12) . . . . ?
C33 C34 N4 Pt2 -178.9(6) . . . . ?
C35 C28 C29 C24 -178.7(7) . . . . ?
C35 C36 C37 C38 -1.0(12) . . . . ?
C36 C35 N5 C39 -1.6(10) . . . . ?
C36 C35 N5 Pt2 -179.7(5) . . . . ?
C36 C37 C38 C39 0.1(12) . . . . ?
C37 C38 C39 N5 0.0(12) . . . . ?
C38 C39 N5 C35 0.8(11) . . . . ?
C38 C39 N5 Pt2 178.7(6) . . . . ?
N1 C10 C11 C12 -1.2(12) . . . . ?
N2 C15 C16 C17 0.7(12) . . . . ?
N4 C30 C31 C32 0.4(12) . . . . ?
N5 C35 C36 C37 1.8(11) . . . . ?
O1 C3 C4 C5 -3.1(12) . . . . ?
O1 C3 C4 C9 176.7(8) . . . . ?
O1 C3 O2 C2 -2.0(11) . . . . ?
O2 C3 C4 C5 176.6(7) . . . . ?
O2 C3 C4 C9 -3.5(10) . . . . ?
O3 C23 C24 C25 -6.2(12) . . . . ?
O3 C23 C24 C29 174.4(8) . . . . ?
O3 C23 O4 C22 0.4(12) . . . . ?
O4 C23 C24 C25 174.5(7) . . . . ?
O4 C23 C24 C29 -5.0(11) . . . . ?
Pt1 C7 C8 C9 -178.1(5) . . . . ?
Pt1 C7 C8 C15 0.2(9) . . . . ?
Pt2 C27 C28 C29 -176.7(6) . . . . ?
Pt2 C27 C28 C35 3.3(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted in oil'
_olex2_submission_original_sample_id 3_yellow
_olex2_submission_special_instructions 'No special instructions were received'
