# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_adak4_auto
_database_code_depnum_ccdc_archive 'CCDC 2343871'
loop_
_audit_author_name
_audit_author_address
'Tadeusz Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H26 N4'
_chemical_formula_sum            'C23 H26 N4'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         358.48

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   6.07373(8)
_cell_length_b                   10.22039(16)
_cell_length_c                   30.8006(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1911.97(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6933
_cell_measurement_theta_min      2.8630
_cell_measurement_theta_max      78.1070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            11458
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.869
_diffrn_reflns_theta_max         74.447
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3868
_reflns_number_gt                3636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov, 2009)'
_computing_publication_material  ciftab
_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)+(0.0342P)²+0.3045P] 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     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(18)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3868
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
C1 C 0.6672(3) 0.4795(2) 0.71536(5) 0.0281(4) Uani 1 1 d . . . . .
H1 H 0.576840 0.399232 0.720530 0.034 Uiso 1 1 calc R U . . .
N2 N 0.7183(2) 0.49368(15) 0.66858(4) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.8713(3) 0.60265(17) 0.66131(5) 0.0236(3) Uani 1 1 d . . . . .
H3A H 0.880880 0.620137 0.629750 0.028 Uiso 1 1 calc R U . . .
H3B H 1.019677 0.576588 0.671435 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8034(3) 0.72860(18) 0.68459(5) 0.0253(4) Uani 1 1 d . . . . .
H4 H 0.934320 0.787887 0.685615 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7303(3) 0.7011(2) 0.73151(6) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.685651 0.783098 0.746887 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9104(3) 0.6269(2) 0.75641(6) 0.0365(5) Uani 1 1 d . . . . .
H6A H 0.897234 0.642465 0.788031 0.044 Uiso 1 1 calc R U . . .
H6C H 1.058538 0.654845 0.746741 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8708(3) 0.4809(2) 0.74558(6) 0.0359(4) Uani 1 1 d . . . . .
H7C H 0.841720 0.430137 0.772349 0.043 Uiso 1 1 calc R U . . .
H7D H 1.000470 0.442999 0.730708 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5432(3) 0.6012(2) 0.73019(6) 0.0281(4) Uani 1 1 d . . . . .
H8A H 0.476035 0.588729 0.759187 0.034 Uiso 1 1 calc R U . . .
H8B H 0.427669 0.626714 0.709154 0.034 Uiso 1 1 calc R U . . .
N1' N 0.6262(2) 0.79684(14) 0.66137(5) 0.0249(3) Uani 1 1 d . . . . .
N2' N 0.5814(3) 0.92225(16) 0.67218(5) 0.0320(4) Uani 1 1 d . . . . .
N3' N 0.4098(3) 0.95869(15) 0.64937(5) 0.0314(4) Uani 1 1 d . . . . .
C4' C 0.3431(3) 0.85711(17) 0.62379(5) 0.0244(4) Uani 1 1 d . . . . .
C5' C 0.4814(3) 0.75362(18) 0.63158(5) 0.0255(4) Uani 1 1 d . . . . .
H5' H 0.476055 0.669268 0.618668 0.031 Uiso 1 1 calc R U . . .
C6' C 0.1515(3) 0.86759(18) 0.59484(5) 0.0258(4) Uani 1 1 d . . . . .
C7' C 0.0951(3) 0.76546(18) 0.56693(6) 0.0289(4) Uani 1 1 d . . . . .
H7' H 0.185948 0.689959 0.565265 0.035 Uiso 1 1 calc R U . . .
C8' C -0.0938(3) 0.77382(19) 0.54150(6) 0.0310(4) Uani 1 1 d . . . . .
H8'A H -0.132554 0.703385 0.522881 0.037 Uiso 1 1 calc R U . . .
C9' C -0.2255(3) 0.8841(2) 0.54321(6) 0.0325(4) Uani 1 1 d . . . . .
H9' H -0.355117 0.889156 0.526036 0.039 Uiso 1 1 calc R U . . .
C10' C -0.1673(3) 0.9873(2) 0.57011(6) 0.0349(4) Uani 1 1 d . . . . .
H10' H -0.255569 1.063999 0.570886 0.042 Uiso 1 1 calc R U . . .
C11' C 0.0193(3) 0.9789(2) 0.59584(6) 0.0309(4) Uani 1 1 d . . . . .
H11' H 0.057480 1.049703 0.614349 0.037 Uiso 1 1 calc R U . . .
C1" C 0.8085(3) 0.37320(17) 0.64876(6) 0.0256(4) Uani 1 1 d . . . . .
H1" H 0.958813 0.357295 0.660934 0.031 Uiso 1 1 calc R U . . .
C2" C 0.6659(4) 0.25367(19) 0.65800(6) 0.0356(4) Uani 1 1 d . . . . .
H2"A H 0.678283 0.230123 0.688750 0.053 Uiso 1 1 calc R U . . .
H2"B H 0.715564 0.180219 0.640053 0.053 Uiso 1 1 calc R U . . .
H2"C H 0.511987 0.273834 0.651148 0.053 Uiso 1 1 calc R U . . .
C3" C 0.8280(3) 0.38991(17) 0.59992(6) 0.0247(4) Uani 1 1 d . . . . .
C4" C 1.0224(3) 0.35886(19) 0.57842(6) 0.0299(4) Uani 1 1 d . . . . .
H4" H 1.147417 0.332142 0.594706 0.036 Uiso 1 1 calc R U . . .
C5" C 1.0365(3) 0.3664(2) 0.53346(7) 0.0359(5) Uani 1 1 d . . . . .
H5" H 1.170170 0.344053 0.519260 0.043 Uiso 1 1 calc R U . . .
C6" C 0.8578(4) 0.4059(2) 0.50949(6) 0.0364(5) Uani 1 1 d . . . . .
H6" H 0.867817 0.411339 0.478759 0.044 Uiso 1 1 calc R U . . .
C7" C 0.6625(4) 0.4380(2) 0.53034(6) 0.0342(4) Uani 1 1 d . . . . .
H7" H 0.538724 0.465792 0.513896 0.041 Uiso 1 1 calc R U . . .
C8" C 0.6481(3) 0.42942(18) 0.57519(6) 0.0281(4) Uani 1 1 d . . . . .
H8"A H 0.513599 0.450833 0.589226 0.034 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
C1 N2 1.481(2) . ?
C1 C8 1.525(3) . ?
C1 C7 1.548(3) . ?
C1 H1 1.0000 . ?
N2 C3 1.468(2) . ?
N2 C1" 1.480(2) . ?
C3 C4 1.530(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1' 1.469(2) . ?
C4 C5 1.538(2) . ?
C4 H4 1.0000 . ?
C5 C8 1.528(3) . ?
C5 C6 1.536(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.548(3) . ?
C6 H6A 0.9900 . ?
C6 H6C 0.9900 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1' C5' 1.345(2) . ?
N1' N2' 1.352(2) . ?
N2' N3' 1.311(2) . ?
N3' C4' 1.365(2) . ?
C4' C5' 1.372(3) . ?
C4' C6' 1.470(3) . ?
C5' H5' 0.9500 . ?
C6' C11' 1.392(3) . ?
C6' C7' 1.395(3) . ?
C7' C8' 1.392(3) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.383(3) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.387(3) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.386(3) . ?
C10' H10' 0.9500 . ?
C11' H11' 0.9500 . ?
C1" C3" 1.519(2) . ?
C1" C2" 1.525(3) . ?
C1" H1" 1.0000 . ?
C2" H2"A 0.9800 . ?
C2" H2"B 0.9800 . ?
C2" H2"C 0.9800 . ?
C3" C4" 1.391(3) . ?
C3" C8" 1.392(3) . ?
C4" C5" 1.389(3) . ?
C4" H4" 0.9500 . ?
C5" C6" 1.374(3) . ?
C5" H5" 0.9500 . ?
C6" C7" 1.388(3) . ?
C6" H6" 0.9500 . ?
C7" C8" 1.387(3) . ?
C7" H7" 0.9500 . ?
C8" H8"A 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
N2 C1 C8 108.39(14) . . ?
N2 C1 C7 114.64(14) . . ?
C8 C1 C7 101.95(15) . . ?
N2 C1 H1 110.5 . . ?
C8 C1 H1 110.5 . . ?
C7 C1 H1 110.5 . . ?
C3 N2 C1" 109.52(13) . . ?
C3 N2 C1 110.82(13) . . ?
C1" N2 C1 113.43(14) . . ?
N2 C3 C4 113.35(13) . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1' C4 C3 111.65(14) . . ?
N1' C4 C5 109.42(14) . . ?
C3 C4 C5 111.38(15) . . ?
N1' C4 H4 108.1 . . ?
C3 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
C8 C5 C6 102.29(16) . . ?
C8 C5 C4 108.17(14) . . ?
C6 C5 C4 110.72(15) . . ?
C8 C5 H5 111.7 . . ?
C6 C5 H5 111.7 . . ?
C4 C5 H5 111.7 . . ?
C5 C6 C7 104.95(16) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6C 110.8 . . ?
C7 C6 H6C 110.8 . . ?
H6A C6 H6C 108.8 . . ?
C6 C7 C1 105.22(16) . . ?
C6 C7 H7C 110.7 . . ?
C1 C7 H7C 110.7 . . ?
C6 C7 H7D 110.7 . . ?
C1 C7 H7D 110.7 . . ?
H7C C7 H7D 108.8 . . ?
C1 C8 C5 100.69(14) . . ?
C1 C8 H8A 111.6 . . ?
C5 C8 H8A 111.6 . . ?
C1 C8 H8B 111.6 . . ?
C5 C8 H8B 111.6 . . ?
H8A C8 H8B 109.4 . . ?
C5' N1' N2' 110.34(15) . . ?
C5' N1' C4 130.94(15) . . ?
N2' N1' C4 118.55(14) . . ?
N3' N2' N1' 107.30(15) . . ?
N2' N3' C4' 109.21(15) . . ?
N3' C4' C5' 107.71(16) . . ?
N3' C4' C6' 121.97(16) . . ?
C5' C4' C6' 130.31(16) . . ?
N1' C5' C4' 105.44(16) . . ?
N1' C5' H5' 127.3 . . ?
C4' C5' H5' 127.3 . . ?
C11' C6' C7' 118.92(17) . . ?
C11' C6' C4' 120.16(16) . . ?
C7' C6' C4' 120.90(17) . . ?
C8' C7' C6' 120.21(18) . . ?
C8' C7' H7' 119.9 . . ?
C6' C7' H7' 119.9 . . ?
C9' C8' C7' 120.35(18) . . ?
C9' C8' H8'A 119.8 . . ?
C7' C8' H8'A 119.8 . . ?
C8' C9' C10' 119.68(18) . . ?
C8' C9' H9' 120.2 . . ?
C10' C9' H9' 120.2 . . ?
C11' C10' C9' 120.18(19) . . ?
C11' C10' H10' 119.9 . . ?
C9' C10' H10' 119.9 . . ?
C10' C11' C6' 120.63(18) . . ?
C10' C11' H11' 119.7 . . ?
C6' C11' H11' 119.7 . . ?
N2 C1" C3" 110.11(14) . . ?
N2 C1" C2" 112.29(14) . . ?
C3" C1" C2" 108.61(15) . . ?
N2 C1" H1" 108.6 . . ?
C3" C1" H1" 108.6 . . ?
C2" C1" H1" 108.6 . . ?
C1" C2" H2"A 109.5 . . ?
C1" C2" H2"B 109.5 . . ?
H2"A C2" H2"B 109.5 . . ?
C1" C2" H2"C 109.5 . . ?
H2"A C2" H2"C 109.5 . . ?
H2"B C2" H2"C 109.5 . . ?
C4" C3" C8" 118.18(16) . . ?
C4" C3" C1" 120.80(16) . . ?
C8" C3" C1" 120.92(16) . . ?
C5" C4" C3" 120.94(18) . . ?
C5" C4" H4" 119.5 . . ?
C3" C4" H4" 119.5 . . ?
C6" C5" C4" 120.22(18) . . ?
C6" C5" H5" 119.9 . . ?
C4" C5" H5" 119.9 . . ?
C5" C6" C7" 119.73(17) . . ?
C5" C6" H6" 120.1 . . ?
C7" C6" H6" 120.1 . . ?
C8" C7" C6" 119.98(19) . . ?
C8" C7" H7" 120.0 . . ?
C6" C7" H7" 120.0 . . ?
C7" C8" C3" 120.94(18) . . ?
C7" C8" H8"A 119.5 . . ?
C3" C8" H8"A 119.5 . . ?

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
C8 C1 N2 C3 65.16(17) . . . . ?
C7 C1 N2 C3 -47.9(2) . . . . ?
C8 C1 N2 C1" -171.18(14) . . . . ?
C7 C1 N2 C1" 75.7(2) . . . . ?
C1" N2 C3 C4 -174.18(14) . . . . ?
C1 N2 C3 C4 -48.30(19) . . . . ?
N2 C3 C4 N1' -78.12(18) . . . . ?
N2 C3 C4 C5 44.5(2) . . . . ?
N1' C4 C5 C8 67.38(18) . . . . ?
C3 C4 C5 C8 -56.55(19) . . . . ?
N1' C4 C5 C6 178.71(15) . . . . ?
C3 C4 C5 C6 54.8(2) . . . . ?
C8 C5 C6 C7 29.69(18) . . . . ?
C4 C5 C6 C7 -85.37(19) . . . . ?
C5 C6 C7 C1 -0.70(19) . . . . ?
N2 C1 C7 C6 88.26(19) . . . . ?
C8 C1 C7 C6 -28.59(18) . . . . ?
N2 C1 C8 C5 -74.20(17) . . . . ?
C7 C1 C8 C5 47.09(16) . . . . ?
C6 C5 C8 C1 -47.83(16) . . . . ?
C4 C5 C8 C1 69.09(17) . . . . ?
C3 C4 N1' C5' 19.6(2) . . . . ?
C5 C4 N1' C5' -104.2(2) . . . . ?
C3 C4 N1' N2' -165.63(14) . . . . ?
C5 C4 N1' N2' 70.60(19) . . . . ?
C5' N1' N2' N3' -0.14(19) . . . . ?
C4 N1' N2' N3' -175.93(14) . . . . ?
N1' N2' N3' C4' 0.0(2) . . . . ?
N2' N3' C4' C5' 0.1(2) . . . . ?
N2' N3' C4' C6' 179.08(15) . . . . ?
N2' N1' C5' C4' 0.22(19) . . . . ?
C4 N1' C5' C4' 175.31(16) . . . . ?
N3' C4' C5' N1' -0.20(19) . . . . ?
C6' C4' C5' N1' -179.04(16) . . . . ?
N3' C4' C6' C11' -6.1(2) . . . . ?
C5' C4' C6' C11' 172.63(18) . . . . ?
N3' C4' C6' C7' 175.78(17) . . . . ?
C5' C4' C6' C7' -5.5(3) . . . . ?
C11' C6' C7' C8' -1.8(3) . . . . ?
C4' C6' C7' C8' 176.38(16) . . . . ?
C6' C7' C8' C9' 1.0(3) . . . . ?
C7' C8' C9' C10' 0.6(3) . . . . ?
C8' C9' C10' C11' -1.4(3) . . . . ?
C9' C10' C11' C6' 0.5(3) . . . . ?
C7' C6' C11' C10' 1.1(3) . . . . ?
C4' C6' C11' C10' -177.10(16) . . . . ?
C3 N2 C1" C3" -63.08(17) . . . . ?
C1 N2 C1" C3" 172.55(14) . . . . ?
C3 N2 C1" C2" 175.75(14) . . . . ?
C1 N2 C1" C2" 51.38(19) . . . . ?
N2 C1" C3" C4" 130.58(17) . . . . ?
C2" C1" C3" C4" -106.07(19) . . . . ?
N2 C1" C3" C8" -53.1(2) . . . . ?
C2" C1" C3" C8" 70.2(2) . . . . ?
C8" C3" C4" C5" -0.4(3) . . . . ?
C1" C3" C4" C5" 176.01(18) . . . . ?
C3" C4" C5" C6" 0.6(3) . . . . ?
C4" C5" C6" C7" -0.2(3) . . . . ?
C5" C6" C7" C8" -0.3(3) . . . . ?
C6" C7" C8" C3" 0.5(3) . . . . ?
C4" C3" C8" C7" -0.2(3) . . . . ?
C1" C3" C8" C7" -176.54(17) . . . . ?

_refine_diff_density_max         0.141
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.029

####################################################################### 
# 
# 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_adak8Mo-3Dshape
_database_code_depnum_ccdc_archive 'CCDC 2343872'
loop_
_audit_author_name
_audit_author_address
'Tadeusz Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H32 Cl2 N4 O Pt S'
_chemical_formula_sum            'C25 H32 Cl2 N4 O Pt S'
_chemical_melting_point          ?

_exptl_crystal_description       'irregular plate'
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         702.59

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'
S S 0.1246 0.1234 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   6.30380(19)
_cell_length_b                   18.8333(7)
_cell_length_c                   21.6781(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2573.66(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6666
_cell_measurement_theta_min      2.7830
_cell_measurement_theta_max      28.1220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.767
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16478
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4699
_reflns_number_gt                4227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

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

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'Olex2 1.3 (Dolomanov, 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov, 2009)'
_computing_publication_material  ciftab
_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)+(0.0328P)²+16.9775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(8)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4699
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Pt1 Pt 0.60548(14) 0.41492(5) 0.43396(4) 0.02195(18) Uani 0.85 1 d . . P A 1
Pt2 Pt 0.6263(11) 0.4139(4) 0.4646(4) 0.0551(16) Uani 0.15 1 d . . P A 2
Cl1 Cl 0.4763(6) 0.3988(2) 0.33562(16) 0.0394(10) Uani 1 1 d . . . . .
Cl2 Cl 0.7385(9) 0.4394(3) 0.5308(2) 0.0307(12) Uani 0.85 1 d . . P A 1
Cl3 Cl 0.821(6) 0.461(2) 0.5454(15) 0.053(10) Uani 0.15 1 d . . P A 2
C1 C 1.047(2) 0.6282(7) 0.1855(6) 0.023(3) Uani 1 1 d . . . . .
H1 H 0.971279 0.656606 0.153183 0.027 Uiso 1 1 calc R U . . .
N2 N 1.0753(18) 0.6708(6) 0.2422(4) 0.021(2) Uani 1 1 d . . . . .
C3 C 1.211(2) 0.6316(7) 0.2855(5) 0.023(3) Uani 1 1 d . . . . .
H3A H 1.212164 0.657094 0.325404 0.028 Uiso 1 1 calc R U . . .
H3B H 1.358107 0.631854 0.269324 0.028 Uiso 1 1 calc R U . . .
C4 C 1.146(2) 0.5554(7) 0.2970(6) 0.026(3) Uani 1 1 d . . . . .
H4 H 1.267736 0.529787 0.316321 0.031 Uiso 1 1 calc R U . . .
C5 C 1.091(3) 0.5182(7) 0.2357(6) 0.029(3) Uani 1 1 d . . . . .
H5 H 1.046540 0.467797 0.242291 0.034 Uiso 1 1 calc R U . . .
C6 C 1.278(3) 0.5237(9) 0.1906(7) 0.040(4) Uani 1 1 d . . . . .
H6A H 1.414568 0.521902 0.212998 0.048 Uiso 1 1 calc R U . . .
H6C H 1.273762 0.484681 0.160083 0.048 Uiso 1 1 calc R U . . .
C7 C 1.248(2) 0.5955(9) 0.1592(7) 0.036(4) Uani 1 1 d . . . . .
H7C H 1.371444 0.626636 0.167527 0.043 Uiso 1 1 calc R U . . .
H7D H 1.234818 0.589251 0.113999 0.043 Uiso 1 1 calc R U . . .
C8 C 0.916(3) 0.5615(7) 0.2027(7) 0.037(4) Uani 1 1 d . . . . .
H8A H 0.796779 0.573091 0.230654 0.044 Uiso 1 1 calc R U . . .
H8C H 0.861315 0.536720 0.165688 0.044 Uiso 1 1 calc R U . . .
N1' N 0.9645(17) 0.5515(6) 0.3388(5) 0.021(2) Uani 1 1 d . . . . .
N2' N 0.9210(19) 0.4904(6) 0.3661(5) 0.028(3) Uani 1 1 d . . . . .
N3' N 0.7527(19) 0.5017(6) 0.4000(5) 0.028(3) Uani 1 1 d . . . . .
C4' C 0.687(2) 0.5695(7) 0.3956(6) 0.024(3) Uani 1 1 d . . . . .
C5' C 0.823(2) 0.6017(7) 0.3555(5) 0.026(3) Uani 1 1 d . . . . .
H5' H 0.819275 0.649716 0.341968 0.031 Uiso 1 1 calc R U . . .
C6' C 0.498(2) 0.6004(7) 0.4268(6) 0.026(3) Uani 1 1 d . . . . .
C7' C 0.468(2) 0.6751(8) 0.4254(6) 0.029(3) Uani 1 1 d . . . . .
H7' H 0.572528 0.704994 0.407271 0.035 Uiso 1 1 calc R U . . .
C8' C 0.287(3) 0.7040(10) 0.4507(7) 0.043(4) Uani 1 1 d . . . . .
H8'A H 0.271028 0.754196 0.450551 0.052 Uiso 1 1 calc R U . . .
C9' C 0.134(3) 0.6646(9) 0.4753(7) 0.039(4) Uani 1 1 d . . . . .
H9' H 0.008935 0.686265 0.490738 0.047 Uiso 1 1 calc R U . . .
C10' C 0.159(2) 0.5919(10) 0.4782(6) 0.038(4) Uani 1 1 d . . . . .
H10' H 0.055069 0.563042 0.497538 0.046 Uiso 1 1 calc R U . . .
C11' C 0.338(2) 0.5620(8) 0.4524(6) 0.030(3) Uani 1 1 d . . . . .
H11' H 0.350292 0.511710 0.452590 0.036 Uiso 1 1 calc R U . . .
C1" C 1.164(2) 0.7428(8) 0.2330(6) 0.028(3) Uani 1 1 d . . . . .
H1" H 1.317704 0.738427 0.222642 0.034 Uiso 1 1 calc R U . . .
C2" C 1.052(3) 0.7821(9) 0.1811(6) 0.038(4) Uani 1 1 d . . . . .
H2"A H 1.081160 0.758088 0.141815 0.058 Uiso 1 1 calc R U . . .
H2"B H 1.105123 0.830976 0.179117 0.058 Uiso 1 1 calc R U . . .
H2"C H 0.899214 0.782517 0.188719 0.058 Uiso 1 1 calc R U . . .
C3" C 1.141(3) 0.7863(7) 0.2917(5) 0.026(3) Uani 1 1 d . . . . .
C4" C 1.310(2) 0.8278(8) 0.3126(6) 0.029(3) Uani 1 1 d . . . . .
H4" H 1.443847 0.824875 0.292483 0.034 Uiso 1 1 calc R U . . .
C5" C 1.285(3) 0.8732(7) 0.3622(6) 0.032(3) Uani 1 1 d . . . . .
H5" H 1.401153 0.901010 0.376493 0.039 Uiso 1 1 calc R U . . .
C6" C 1.085(3) 0.8779(7) 0.3916(6) 0.036(4) Uani 1 1 d . . . . .
H6" H 1.065343 0.909499 0.425201 0.043 Uiso 1 1 calc R U . . .
C7" C 0.921(3) 0.8369(8) 0.3715(6) 0.034(3) Uani 1 1 d . . . . .
H7" H 0.788708 0.838363 0.392469 0.041 Uiso 1 1 calc R U . . .
C8" C 0.946(2) 0.7927(8) 0.3201(6) 0.027(3) Uani 1 1 d . . . . .
H8" H 0.827657 0.766917 0.304628 0.032 Uiso 1 1 calc R U . . .
S11 S 0.4145(7) 0.3250(2) 0.46748(16) 0.0344(8) Uani 1 1 d . . . . .
O11 O 0.4464(18) 0.3040(6) 0.5309(4) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.439(2) 0.2501(9) 0.4177(6) 0.036(4) Uani 1 1 d . . . . .
H12A H 0.584765 0.231712 0.419795 0.055 Uiso 1 1 calc R U . . .
H12B H 0.407380 0.264310 0.375219 0.055 Uiso 1 1 calc R U . . .
H12C H 0.339991 0.212986 0.430696 0.055 Uiso 1 1 calc R U . . .
C13 C 0.147(2) 0.3523(9) 0.4544(7) 0.043(4) Uani 1 1 d . . . . .
H13A H 0.053147 0.311117 0.457616 0.064 Uiso 1 1 calc R U . . .
H13B H 0.135356 0.373100 0.413135 0.064 Uiso 1 1 calc R U . . .
H13C H 0.106998 0.387760 0.485381 0.064 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 N3' 2.019(13) . ?
Pt1 S11 2.201(4) . ?
Pt1 Cl1 2.302(4) . ?
Pt1 Cl2 2.307(5) . ?
Pt2 S11 2.142(8) . ?
Pt2 N3' 2.308(14) . ?
Pt2 Cl1 2.966(9) . ?
Pt2 Cl3 2.32(4) . ?
C1 N2 1.481(16) . ?
C1 C7 1.523(19) . ?
C1 C8 1.55(2) . ?
C1 H1 1.0000 . ?
N2 C3 1.469(16) . ?
N2 C1" 1.478(18) . ?
C3 C4 1.514(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1' 1.461(16) . ?
C4 C5 1.541(18) . ?
C4 H4 1.0000 . ?
C5 C6 1.53(2) . ?
C5 C8 1.55(2) . ?
C5 H5 1.0000 . ?
C6 C7 1.53(2) . ?
C6 H6A 0.9900 . ?
C6 H6C 0.9900 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8C 0.9900 . ?
N1' N2' 1.323(15) . ?
N1' C5' 1.348(16) . ?
N2' N3' 1.308(16) . ?
N3' C4' 1.346(17) . ?
C4' C5' 1.366(19) . ?
C4' C6' 1.487(18) . ?
C5' H5' 0.9500 . ?
C6' C11' 1.360(19) . ?
C6' C7' 1.42(2) . ?
C7' C8' 1.38(2) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.33(2) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.38(2) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.379(19) . ?
C10' H10' 0.9500 . ?
C11' H11' 0.9500 . ?
C1" C3" 1.520(18) . ?
C1" C2" 1.519(19) . ?
C1" H1" 1.0000 . ?
C2" H2"A 0.9800 . ?
C2" H2"B 0.9800 . ?
C2" H2"C 0.9800 . ?
C3" C8" 1.38(2) . ?
C3" C4" 1.40(2) . ?
C4" C5" 1.38(2) . ?
C4" H4" 0.9500 . ?
C5" C6" 1.42(2) . ?
C5" H5" 0.9500 . ?
C6" C7" 1.36(2) . ?
C6" H6" 0.9500 . ?
C7" C8" 1.399(19) . ?
C7" H7" 0.9500 . ?
C8" H8" 0.9500 . ?
S11 O11 1.446(10) . ?
S11 C13 1.783(16) . ?
S11 C12 1.784(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
N3' Pt1 S11 174.1(4) . . ?
N3' Pt1 Cl1 86.1(3) . . ?
S11 Pt1 Cl1 90.60(15) . . ?
N3' Pt1 Cl2 90.1(3) . . ?
S11 Pt1 Cl2 93.01(17) . . ?
Cl1 Pt1 Cl2 175.96(19) . . ?
S11 Pt2 N3' 142.4(5) . . ?
S11 Pt2 Cl1 75.7(3) . . ?
N3' Pt2 Cl1 66.9(4) . . ?
S11 Pt2 Cl3 127.5(11) . . ?
N3' Pt2 Cl3 90.1(11) . . ?
Cl1 Pt2 Cl3 156.8(10) . . ?
N2 C1 C7 115.3(11) . . ?
N2 C1 C8 107.7(10) . . ?
C7 C1 C8 101.9(12) . . ?
N2 C1 H1 110.5 . . ?
C7 C1 H1 110.5 . . ?
C8 C1 H1 110.5 . . ?
C3 N2 C1" 109.1(11) . . ?
C3 N2 C1 109.2(10) . . ?
C1" N2 C1 115.5(9) . . ?
N2 C3 C4 115.0(11) . . ?
N2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N1' C4 C3 111.3(10) . . ?
N1' C4 C5 109.7(11) . . ?
C3 C4 C5 110.5(11) . . ?
N1' C4 H4 108.4 . . ?
C3 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
C6 C5 C4 110.2(13) . . ?
C6 C5 C8 102.6(11) . . ?
C4 C5 C8 108.6(12) . . ?
C6 C5 H5 111.7 . . ?
C4 C5 H5 111.7 . . ?
C8 C5 H5 111.7 . . ?
C7 C6 C5 104.5(12) . . ?
C7 C6 H6A 110.9 . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6C 110.9 . . ?
C5 C6 H6C 110.9 . . ?
H6A C6 H6C 108.9 . . ?
C1 C7 C6 107.0(11) . . ?
C1 C7 H7C 110.3 . . ?
C6 C7 H7C 110.3 . . ?
C1 C7 H7D 110.3 . . ?
C6 C7 H7D 110.3 . . ?
H7C C7 H7D 108.6 . . ?
C5 C8 C1 99.3(13) . . ?
C5 C8 H8A 111.9 . . ?
C1 C8 H8A 111.9 . . ?
C5 C8 H8C 111.9 . . ?
C1 C8 H8C 111.9 . . ?
H8A C8 H8C 109.6 . . ?
N2' N1' C5' 110.7(10) . . ?
N2' N1' C4 118.9(10) . . ?
C5' N1' C4 130.3(11) . . ?
N3' N2' N1' 106.1(10) . . ?
N2' N3' C4' 111.4(12) . . ?
N2' N3' Pt1 116.5(9) . . ?
C4' N3' Pt1 130.7(10) . . ?
N2' N3' Pt2 120.3(9) . . ?
C4' N3' Pt2 128.0(10) . . ?
N3' C4' C5' 105.8(12) . . ?
N3' C4' C6' 125.9(12) . . ?
C5' C4' C6' 128.3(12) . . ?
N1' C5' C4' 105.9(12) . . ?
N1' C5' H5' 127.1 . . ?
C4' C5' H5' 127.1 . . ?
C11' C6' C7' 115.9(13) . . ?
C11' C6' C4' 124.8(12) . . ?
C7' C6' C4' 119.0(12) . . ?
C8' C7' C6' 119.5(15) . . ?
C8' C7' H7' 120.2 . . ?
C6' C7' H7' 120.2 . . ?
C9' C8' C7' 122.7(16) . . ?
C9' C8' H8'A 118.7 . . ?
C7' C8' H8'A 118.7 . . ?
C8' C9' C10' 119.4(15) . . ?
C8' C9' H9' 120.3 . . ?
C10' C9' H9' 120.3 . . ?
C11' C10' C9' 118.7(16) . . ?
C11' C10' H10' 120.6 . . ?
C9' C10' H10' 120.6 . . ?
C6' C11' C10' 123.7(15) . . ?
C6' C11' H11' 118.2 . . ?
C10' C11' H11' 118.2 . . ?
N2 C1" C3" 110.2(10) . . ?
N2 C1" C2" 111.9(11) . . ?
C3" C1" C2" 108.3(12) . . ?
N2 C1" H1" 108.8 . . ?
C3" C1" H1" 108.8 . . ?
C2" C1" H1" 108.8 . . ?
C1" C2" H2"A 109.5 . . ?
C1" C2" H2"B 109.5 . . ?
H2"A C2" H2"B 109.5 . . ?
C1" C2" H2"C 109.5 . . ?
H2"A C2" H2"C 109.5 . . ?
H2"B C2" H2"C 109.5 . . ?
C8" C3" C4" 119.1(12) . . ?
C8" C3" C1" 120.1(13) . . ?
C4" C3" C1" 120.2(13) . . ?
C5" C4" C3" 120.8(14) . . ?
C5" C4" H4" 119.6 . . ?
C3" C4" H4" 119.6 . . ?
C4" C5" C6" 119.3(14) . . ?
C4" C5" H5" 120.4 . . ?
C6" C5" H5" 120.4 . . ?
C7" C6" C5" 119.9(12) . . ?
C7" C6" H6" 120.0 . . ?
C5" C6" H6" 120.0 . . ?
C6" C7" C8" 120.4(14) . . ?
C6" C7" H7" 119.8 . . ?
C8" C7" H7" 119.8 . . ?
C3" C8" C7" 120.4(14) . . ?
C3" C8" H8" 119.8 . . ?
C7" C8" H8" 119.8 . . ?
O11 S11 C13 111.2(7) . . ?
O11 S11 C12 110.2(7) . . ?
C13 S11 C12 102.4(8) . . ?
O11 S11 Pt2 98.9(6) . . ?
C13 S11 Pt2 111.0(6) . . ?
C12 S11 Pt2 123.1(6) . . ?
O11 S11 Pt1 116.7(6) . . ?
C13 S11 Pt1 104.0(6) . . ?
C12 S11 Pt1 111.1(5) . . ?
S11 C12 H12A 109.5 . . ?
S11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S11 C13 H13A 109.5 . . ?
S11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
C7 C1 N2 C3 -46.0(15) . . . . ?
C8 C1 N2 C3 66.9(14) . . . . ?
C7 C1 N2 C1" 77.4(15) . . . . ?
C8 C1 N2 C1" -169.7(11) . . . . ?
C1" N2 C3 C4 -177.1(10) . . . . ?
C1 N2 C3 C4 -50.0(14) . . . . ?
N2 C3 C4 N1' -77.2(14) . . . . ?
N2 C3 C4 C5 44.9(15) . . . . ?
N1' C4 C5 C6 178.5(11) . . . . ?
C3 C4 C5 C6 55.5(15) . . . . ?
N1' C4 C5 C8 66.8(14) . . . . ?
C3 C4 C5 C8 -56.2(15) . . . . ?
C4 C5 C6 C7 -85.2(14) . . . . ?
C8 C5 C6 C7 30.3(15) . . . . ?
N2 C1 C7 C6 87.9(14) . . . . ?
C8 C1 C7 C6 -28.5(14) . . . . ?
C5 C6 C7 C1 -1.0(15) . . . . ?
C6 C5 C8 C1 -47.4(13) . . . . ?
C4 C5 C8 C1 69.2(14) . . . . ?
N2 C1 C8 C5 -75.5(13) . . . . ?
C7 C1 C8 C5 46.2(13) . . . . ?
C3 C4 N1' N2' -162.9(11) . . . . ?
C5 C4 N1' N2' 74.6(14) . . . . ?
C3 C4 N1' C5' 17.9(18) . . . . ?
C5 C4 N1' C5' -104.7(15) . . . . ?
C5' N1' N2' N3' -0.1(14) . . . . ?
C4 N1' N2' N3' -179.5(10) . . . . ?
N1' N2' N3' C4' -0.5(14) . . . . ?
N1' N2' N3' Pt1 167.4(8) . . . . ?
N1' N2' N3' Pt2 -174.6(8) . . . . ?
N2' N3' C4' C5' 0.9(14) . . . . ?
Pt1 N3' C4' C5' -164.8(9) . . . . ?
Pt2 N3' C4' C5' 174.4(9) . . . . ?
N2' N3' C4' C6' 178.5(11) . . . . ?
Pt1 N3' C4' C6' 12.8(19) . . . . ?
Pt2 N3' C4' C6' -8.0(18) . . . . ?
N2' N1' C5' C4' 0.6(14) . . . . ?
C4 N1' C5' C4' 179.9(12) . . . . ?
N3' C4' C5' N1' -0.9(13) . . . . ?
C6' C4' C5' N1' -178.4(11) . . . . ?
N3' C4' C6' C11' -16(2) . . . . ?
C5' C4' C6' C11' 161.1(13) . . . . ?
N3' C4' C6' C7' 170.2(12) . . . . ?
C5' C4' C6' C7' -12.8(19) . . . . ?
C11' C6' C7' C8' 1.5(18) . . . . ?
C4' C6' C7' C8' 175.9(11) . . . . ?
C6' C7' C8' C9' -2(2) . . . . ?
C7' C8' C9' C10' 3(2) . . . . ?
C8' C9' C10' C11' -3(2) . . . . ?
C7' C6' C11' C10' -2.4(19) . . . . ?
C4' C6' C11' C10' -176.5(12) . . . . ?
C9' C10' C11' C6' 3(2) . . . . ?
C3 N2 C1" C3" -68.7(13) . . . . ?
C1 N2 C1" C3" 167.8(11) . . . . ?
C3 N2 C1" C2" 170.6(11) . . . . ?
C1 N2 C1" C2" 47.2(15) . . . . ?
N2 C1" C3" C8" -52.9(16) . . . . ?
C2" C1" C3" C8" 69.9(16) . . . . ?
N2 C1" C3" C4" 135.9(12) . . . . ?
C2" C1" C3" C4" -101.3(15) . . . . ?
C8" C3" C4" C5" 2(2) . . . . ?
C1" C3" C4" C5" 173.3(13) . . . . ?
C3" C4" C5" C6" -1(2) . . . . ?
C4" C5" C6" C7" 1(2) . . . . ?
C5" C6" C7" C8" -3(2) . . . . ?
C4" C3" C8" C7" -4(2) . . . . ?
C1" C3" C8" C7" -175.2(12) . . . . ?
C6" C7" C8" C3" 5(2) . . . . ?

_refine_diff_density_max         1.394
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.151

