# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_221215li_lidz062576_3_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2331276'
loop_
_audit_author_name
_audit_author_address
'Jiajia Xie'
;College of Pharmacy, Xinjiang Medical University
China
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2022-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 Cl N3 O Pt, Cl, 2(C2 H6 O S)'
_chemical_formula_sum            'C19 H23 Cl2 N3 O3 Pt S2'
_chemical_formula_weight         671.51
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8321(4)
_cell_length_b                   18.0865(9)
_cell_length_c                   18.6808(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.559(2)
_cell_angle_gamma                90
_cell_volume                     2297.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    204.00
_cell_measurement_theta_max      59.97
_cell_measurement_theta_min      4.65
_shelx_estimated_absorpt_T_max   0.418
_shelx_estimated_absorpt_T_min   0.341
_exptl_absorpt_coefficient_mu    10.555
_exptl_absorpt_correction_T_max  0.154765
_exptl_absorpt_correction_T_min  0.048293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1162 before and 0.0655 after correction.
 
For component 2:
 wR2(int) was 0.1210 before and 0.0605 after correction.
 The Ratio of minimum to maximum transmission is 0.33.

Final HKLF 4 output contains 18739 reflections, Rint = 0.0587
 (13936 with I > 3sig(I), Rint = 0.0517)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4769
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.270
_diffrn_reflns_theta_min         4.653
_diffrn_ambient_temperature      204.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4481
_reflns_number_total             4769
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.049
_refine_diff_density_min         -2.898
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.060
_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)+(0.1354P)²+1.8497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1678
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6281(18)
 0.3719(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C12(H12), C4(H4), C15(H15), C3(H3A), C2(H2), C14(H14), C1(H1),
  C13(H13)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.73707(5) 0.49268(2) 0.48079(2) 0.03473(16) Uani 1 1 d . . . . .
Cl1 Cl 0.7089(4) 0.59575(12) 0.40778(12) 0.0468(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7616(4) 0.08019(13) 0.60712(12) 0.0553(6) Uani 1 1 d . . . . .
S1 S 0.2846(4) 0.20078(16) 0.48963(13) 0.0533(6) Uani 1 1 d . . . . .
S2 S 0.2493(4) 0.43997(16) 0.81446(15) 0.0610(7) Uani 1 1 d . . . . .
N2 N 0.7634(11) 0.4053(4) 0.5416(3) 0.0351(14) Uani 1 1 d . . . . .
C6 C 0.8012(13) 0.4155(5) 0.6139(4) 0.0371(17) Uani 1 1 d . . . . .
N1 N 0.7906(10) 0.5427(4) 0.5767(3) 0.0370(14) Uani 1 1 d . . . . .
O1 O 0.0856(11) 0.2179(4) 0.4515(4) 0.0632(19) Uani 1 1 d . . . . .
O3 O 0.8141(12) 0.2273(3) 0.6723(3) 0.0537(17) Uani 1 1 d . . . . .
H3 H 0.827802 0.188609 0.649444 0.081 Uiso 1 1 calc R U . . .
C7 C 0.8174(13) 0.3550(5) 0.6574(4) 0.0387(18) Uani 1 1 d . . . . .
H7 H 0.841780 0.360776 0.707522 0.046 Uiso 1 1 calc R U . . .
O2 O 0.0877(12) 0.3835(4) 0.8096(4) 0.0623(19) Uani 1 1 d . . . . .
N3 N 0.6904(10) 0.4135(4) 0.4043(3) 0.0349(14) Uani 1 1 d . . . . .
C5 C 0.8164(12) 0.4943(4) 0.6341(5) 0.0341(17) Uani 1 1 d . . . . .
C9 C 0.7598(14) 0.2760(5) 0.5530(4) 0.0423(18) Uani 1 1 d . . . . .
H9 H 0.743430 0.228855 0.532003 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7975(14) 0.2837(5) 0.6274(4) 0.0403(18) Uani 1 1 d . . . . .
C10 C 0.7470(13) 0.3386(5) 0.5109(4) 0.0371(16) Uani 1 1 d . . . . .
C12 C 0.6772(14) 0.2829(5) 0.3871(4) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.689303 0.234672 0.405752 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8579(13) 0.5200(5) 0.7030(5) 0.0413(18) Uani 1 1 d . . . . .
H4 H 0.874808 0.486614 0.741679 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6498(13) 0.4234(6) 0.3338(5) 0.045(2) Uani 1 1 d . . . . .
H15 H 0.642561 0.471812 0.315433 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8744(15) 0.5942(6) 0.7153(5) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.899673 0.611943 0.762623 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7030(12) 0.3435(5) 0.4317(4) 0.0381(18) Uani 1 1 d . . . . .
C2 C 0.8543(15) 0.6429(6) 0.6589(5) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.867107 0.693976 0.667120 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2506(19) 0.1860(7) 0.5815(5) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.140947 0.152602 0.584979 0.099 Uiso 1 1 calc R U . . .
H16B H 0.223298 0.232863 0.603799 0.099 Uiso 1 1 calc R U . . .
H16C H 0.368991 0.164601 0.605876 0.099 Uiso 1 1 calc R U . . .
C14 C 0.6183(15) 0.3650(6) 0.2872(5) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.587227 0.373419 0.237718 0.057 Uiso 1 1 calc R U . . .
C1 C 0.8151(14) 0.6162(5) 0.5897(5) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.805130 0.649478 0.550947 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4691(19) 0.3920(8) 0.8005(7) 0.080(4) Uani 1 1 d . . . . .
H19A H 0.459528 0.372591 0.751901 0.120 Uiso 1 1 calc R U . . .
H19B H 0.487987 0.351555 0.834566 0.120 Uiso 1 1 calc R U . . .
H19C H 0.579780 0.425688 0.807456 0.120 Uiso 1 1 calc R U . . .
C13 C 0.6324(14) 0.2948(6) 0.3134(4) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.612103 0.254353 0.281970 0.056 Uiso 1 1 calc R U . . .
C17 C 0.343(2) 0.1092(7) 0.4671(6) 0.072(3) Uani 1 1 d . . . . .
H17A H 0.358807 0.106364 0.416104 0.108 Uiso 1 1 calc R U . . .
H17B H 0.238086 0.076388 0.478284 0.108 Uiso 1 1 calc R U . . .
H17C H 0.464855 0.094555 0.494486 0.108 Uiso 1 1 calc R U . . .
C18 C 0.3048(19) 0.4597(7) 0.9080(7) 0.072(3) Uani 1 1 d . . . . .
H18A H 0.322746 0.413698 0.934524 0.108 Uiso 1 1 calc R U . . .
H18B H 0.197209 0.487306 0.925309 0.108 Uiso 1 1 calc R U . . .
H18C H 0.424487 0.488715 0.914826 0.108 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 Cl1 2.307(2) . ?
Pt1 N2 1.944(7) . ?
Pt1 N1 2.008(7) . ?
Pt1 N3 2.026(7) . ?
S1 O1 1.505(8) . ?
S1 C16 1.774(10) . ?
S1 C17 1.764(12) . ?
S2 O2 1.500(8) . ?
S2 C19 1.775(13) . ?
S2 C18 1.787(13) . ?
N2 C6 1.363(9) . ?
N2 C10 1.336(11) . ?
C6 C7 1.362(11) . ?
C6 C5 1.476(11) . ?
N1 C5 1.382(10) . ?
N1 C1 1.359(11) . ?
O3 H3 0.8300 . ?
O3 C8 1.318(10) . ?
C7 H7 0.9400 . ?
C7 C8 1.407(12) . ?
N3 C15 1.330(11) . ?
N3 C11 1.366(11) . ?
C5 C4 1.373(12) . ?
C9 H9 0.9400 . ?
C9 C8 1.396(11) . ?
C9 C10 1.377(11) . ?
C10 C11 1.483(10) . ?
C12 H12 0.9400 . ?
C12 C11 1.379(11) . ?
C12 C13 1.397(12) . ?
C4 H4 0.9400 . ?
C4 C3 1.363(13) . ?
C15 H15 0.9400 . ?
C15 C14 1.373(13) . ?
C3 H3A 0.9400 . ?
C3 C2 1.371(14) . ?
C2 H2 0.9400 . ?
C2 C1 1.380(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C14 H14 0.9400 . ?
C14 C13 1.361(13) . ?
C1 H1 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C13 H13 0.9400 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 Cl1 179.3(2) . . ?
N2 Pt1 N1 81.2(3) . . ?
N2 Pt1 N3 80.6(3) . . ?
N1 Pt1 Cl1 99.3(2) . . ?
N1 Pt1 N3 161.8(3) . . ?
N3 Pt1 Cl1 98.9(2) . . ?
O1 S1 C16 107.0(5) . . ?
O1 S1 C17 107.2(5) . . ?
C17 S1 C16 98.3(6) . . ?
O2 S2 C19 106.6(6) . . ?
O2 S2 C18 106.2(5) . . ?
C19 S2 C18 98.0(6) . . ?
C6 N2 Pt1 117.9(6) . . ?
C10 N2 Pt1 119.0(5) . . ?
C10 N2 C6 123.2(7) . . ?
N2 C6 C5 112.7(7) . . ?
C7 C6 N2 118.7(8) . . ?
C7 C6 C5 128.6(7) . . ?
C5 N1 Pt1 113.9(5) . . ?
C1 N1 Pt1 127.6(6) . . ?
C1 N1 C5 118.4(7) . . ?
C8 O3 H3 109.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(7) . . ?
C8 C7 H7 120.0 . . ?
C15 N3 Pt1 127.3(7) . . ?
C15 N3 C11 119.7(8) . . ?
C11 N3 Pt1 113.0(5) . . ?
N1 C5 C6 114.4(7) . . ?
C4 C5 C6 124.8(8) . . ?
C4 C5 N1 120.9(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.8(8) . . ?
O3 C8 C7 117.1(7) . . ?
O3 C8 C9 123.5(8) . . ?
C9 C8 C7 119.4(7) . . ?
N2 C10 C9 120.0(7) . . ?
N2 C10 C11 112.0(7) . . ?
C9 C10 C11 127.9(8) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(9) . . ?
C13 C12 H12 120.8 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 H4 120.1 . . ?
N3 C15 H15 119.0 . . ?
N3 C15 C14 122.0(9) . . ?
C14 C15 H15 119.0 . . ?
C4 C3 H3A 120.0 . . ?
C4 C3 C2 120.1(9) . . ?
C2 C3 H3A 120.0 . . ?
N3 C11 C10 115.4(7) . . ?
N3 C11 C12 120.7(7) . . ?
C12 C11 C10 123.9(8) . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.4(9) . . ?
C1 C2 H2 120.3 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.2(8) . . ?
C13 C14 H14 120.4 . . ?
N1 C1 C2 121.3(9) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
S2 C19 H19A 109.5 . . ?
S2 C19 H19B 109.5 . . ?
S2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(9) . . ?
C14 C13 H13 120.0 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Pt1 N2 C6 C7 179.1(6) . . . . ?
Pt1 N2 C6 C5 -0.1(10) . . . . ?
Pt1 N2 C10 C9 -178.2(7) . . . . ?
Pt1 N2 C10 C11 -1.9(10) . . . . ?
Pt1 N1 C5 C6 0.5(9) . . . . ?
Pt1 N1 C5 C4 178.7(7) . . . . ?
Pt1 N1 C1 C2 -179.0(7) . . . . ?
Pt1 N3 C15 C14 -179.0(7) . . . . ?
Pt1 N3 C11 C10 0.2(9) . . . . ?
Pt1 N3 C11 C12 -179.4(7) . . . . ?
N2 C6 C7 C8 0.8(13) . . . . ?
N2 C6 C5 N1 -0.3(11) . . . . ?
N2 C6 C5 C4 -178.5(8) . . . . ?
N2 C10 C11 N3 1.1(11) . . . . ?
N2 C10 C11 C12 -179.4(8) . . . . ?
C6 N2 C10 C9 2.9(13) . . . . ?
C6 N2 C10 C11 179.3(8) . . . . ?
C6 C7 C8 O3 -179.8(9) . . . . ?
C6 C7 C8 C9 -0.5(14) . . . . ?
C6 C5 C4 C3 178.0(8) . . . . ?
N1 C5 C4 C3 -0.1(14) . . . . ?
C7 C6 C5 N1 -179.3(9) . . . . ?
C7 C6 C5 C4 2.5(15) . . . . ?
N3 C15 C14 C13 -1.3(15) . . . . ?
C5 C6 C7 C8 179.8(9) . . . . ?
C5 N1 C1 C2 -3.4(13) . . . . ?
C5 C4 C3 C2 -1.5(15) . . . . ?
C9 C10 C11 N3 177.0(8) . . . . ?
C9 C10 C11 C12 -3.4(15) . . . . ?
C8 C9 C10 N2 -2.5(14) . . . . ?
C8 C9 C10 C11 -178.1(9) . . . . ?
C10 N2 C6 C7 -2.1(14) . . . . ?
C10 N2 C6 C5 178.8(7) . . . . ?
C10 C9 C8 O3 -179.4(8) . . . . ?
C10 C9 C8 C7 1.3(15) . . . . ?
C4 C3 C2 C1 0.7(15) . . . . ?
C15 N3 C11 C10 -179.4(8) . . . . ?
C15 N3 C11 C12 1.0(12) . . . . ?
C15 C14 C13 C12 0.5(16) . . . . ?
C3 C2 C1 N1 1.8(15) . . . . ?
C11 N3 C15 C14 0.5(14) . . . . ?
C11 C12 C13 C14 1.0(15) . . . . ?
C1 N1 C5 C6 -175.7(8) . . . . ?
C1 N1 C5 C4 2.6(12) . . . . ?
C13 C12 C11 N3 -1.7(13) . . . . ?
C13 C12 C11 C10 178.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6281(18)
2 0.3719(18)

####################################################################### 
# 
# 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_170909_1
_database_code_depnum_ccdc_archive 'CCDC 2331281'
loop_
_audit_author_name
_audit_author_address
'Jiajia Xie'
;College of Pharmacy, Xinjiang Medical University
China
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-08-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H10 Cl N3 O Pt), 3(C H4 O)'
_chemical_formula_sum            'C33 H32 Cl2 N6 O5 Pt2'
_chemical_formula_weight         1053.72
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 '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           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   18.9995(14)
_cell_length_b                   13.3731(10)
_cell_length_c                   13.0869(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3325.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8703
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      54.822
_cell_measurement_theta_min      4.112
_shelx_estimated_absorpt_T_max   0.381
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    11.941
_exptl_absorpt_correction_T_max  0.3027
_exptl_absorpt_correction_T_min  0.1825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.6029.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.884
_diffrn_reflns_theta_min         4.112
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2276
_reflns_number_total             3168
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+7.3272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0691
_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, All O(H) groups
2. Restrained distances
 O3-C17
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C17: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Rigid body (RIGU) restrains
 O3, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O3(0.5) H3a(0.5) C17(0.5) H17a(0.5) H17b(0.5) H17c(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15)
6.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C16(H16a,H16b,H16c)
6.c Idealised tetrahedral OH refined as rotating group:
 O3(H3a), O2(H2a)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.24509(2) 0.37740(2) 0.15437(2) 0.02682(9) Uani 1 1 d . . . . .
Cl1 Cl 0.18571(6) 0.37418(11) -0.00032(10) 0.0406(3) Uani 1 1 d . . . . .
O1 O 0.39766(17) 0.3927(3) 0.5534(3) 0.0428(10) Uani 1 1 d . . . . .
N1 N 0.34567(19) 0.3751(3) 0.1020(3) 0.0309(9) Uani 1 1 d . . . . .
C1 C 0.3663(3) 0.3700(4) 0.0042(4) 0.0391(12) Uani 1 1 d . . . . .
H1 H 0.331941 0.369286 -0.048506 0.047 Uiso 1 1 calc R U . . .
N2 N 0.29432(18) 0.3770(3) 0.2839(3) 0.0270(8) Uani 1 1 d . . . . .
C2 C 0.4365(3) 0.3657(5) -0.0207(5) 0.0516(16) Uani 1 1 d . . . . .
H2 H 0.450248 0.360852 -0.090308 0.062 Uiso 1 1 calc R U . . .
N3 N 0.16165(18) 0.3754(3) 0.2503(3) 0.0287(9) Uani 1 1 d . . . . .
C3 C 0.4871(3) 0.3686(5) 0.0552(5) 0.0489(15) Uani 1 1 d . . . . .
H3 H 0.535766 0.366514 0.038471 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4655(2) 0.3744(4) 0.1557(4) 0.0380(13) Uani 1 1 d . . . . .
H4 H 0.499417 0.376842 0.209002 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3944(2) 0.3766(4) 0.1789(4) 0.0290(10) Uani 1 1 d . . . . .
C6 C 0.3660(2) 0.3792(4) 0.2842(4) 0.0281(10) Uani 1 1 d . . . . .
C7 C 0.4019(2) 0.3822(4) 0.3732(4) 0.0301(11) Uani 1 1 d . . . . .
H7 H 0.451863 0.382114 0.372170 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3654(2) 0.3854(4) 0.4695(4) 0.0336(12) Uani 1 1 d . . . . .
C9 C 0.2900(2) 0.3795(4) 0.4642(4) 0.0310(11) Uani 1 1 d . . . . .
H9 H 0.262936 0.379081 0.525300 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2569(2) 0.3745(4) 0.3710(4) 0.0260(10) Uani 1 1 d . . . . .
C11 C 0.1800(2) 0.3720(4) 0.3510(4) 0.0294(11) Uani 1 1 d . . . . .
C12 C 0.1292(2) 0.3674(4) 0.4261(4) 0.0354(12) Uani 1 1 d . . . . .
H12 H 0.142782 0.364380 0.495917 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0589(2) 0.3671(4) 0.4006(4) 0.0377(13) Uani 1 1 d . . . . .
H13 H 0.023783 0.364535 0.452096 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0405(2) 0.3706(4) 0.2985(4) 0.0384(13) Uani 1 1 d . . . . .
H14 H -0.007638 0.370161 0.279127 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0927(2) 0.3746(4) 0.2244(5) 0.0342(11) Uani 1 1 d . . . . .
H15 H 0.079843 0.376916 0.154310 0.041 Uiso 1 1 calc R U . . .
O3 O 0.3829(4) 0.2701(10) 0.7229(10) 0.079(3) Uani 0.5 1 d D U P A -1
H3A H 0.379712 0.329752 0.703288 0.118 Uiso 0.5 1 calc R U P A -1
C17 C 0.3148(5) 0.234(3) 0.749(5) 0.052(8) Uani 0.5 1 d D U P A -1
H17A H 0.279299 0.266677 0.706693 0.078 Uiso 0.5 1 calc R U P A -1
H17B H 0.305347 0.247682 0.821353 0.078 Uiso 0.5 1 calc R U P A -1
H17C H 0.312979 0.161226 0.737534 0.078 Uiso 0.5 1 calc R U P A -1
O2 O 0.0848(2) 0.4343(4) 0.6633(4) 0.0674(14) Uani 1 1 d . . . . .
H2A H 0.082914 0.491118 0.636052 0.101 Uiso 1 1 calc R U . . .
C16 C 0.1438(4) 0.4295(9) 0.7286(8) 0.114(4) Uani 1 1 d . . . . .
H16A H 0.143460 0.487104 0.774880 0.170 Uiso 1 1 calc R U . . .
H16B H 0.186962 0.430278 0.687742 0.170 Uiso 1 1 calc R U . . .
H16C H 0.141818 0.367610 0.768719 0.170 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 Cl1 2.3179(13) . ?
Pt1 N1 2.030(4) . ?
Pt1 N2 1.936(4) . ?
Pt1 N3 2.022(4) . ?
O1 C8 1.262(6) . ?
N1 C1 1.340(7) . ?
N1 C5 1.367(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(7) . ?
N2 C6 1.361(5) . ?
N2 C10 1.345(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(8) . ?
N3 C11 1.365(6) . ?
N3 C15 1.352(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C5 C6 1.481(7) . ?
C6 C7 1.350(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.439(7) . ?
C8 C9 1.436(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(7) . ?
C10 C11 1.485(6) . ?
C11 C12 1.379(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9500 . ?
O3 H3A 0.8400 . ?
O3 C17 1.425(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O2 H2A 0.8400 . ?
O2 C16 1.410(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
N1 Pt1 Cl1 99.39(12) . . ?
N2 Pt1 Cl1 178.75(12) . . ?
N2 Pt1 N1 80.82(15) . . ?
N2 Pt1 N3 80.52(14) . . ?
N3 Pt1 Cl1 99.23(11) . . ?
N3 Pt1 N1 161.27(16) . . ?
C1 N1 Pt1 126.7(3) . . ?
C1 N1 C5 120.3(4) . . ?
C5 N1 Pt1 112.9(3) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.9(5) . . ?
C2 C1 H1 119.6 . . ?
C6 N2 Pt1 119.1(3) . . ?
C10 N2 Pt1 119.2(3) . . ?
C10 N2 C6 121.7(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C11 N3 Pt1 113.6(3) . . ?
C15 N3 Pt1 127.1(4) . . ?
C15 N3 C11 119.3(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.9(5) . . ?
N1 C5 C6 116.0(4) . . ?
C4 C5 C6 124.1(5) . . ?
N2 C6 C5 111.2(4) . . ?
C7 C6 N2 120.6(5) . . ?
C7 C6 C5 128.2(4) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
O1 C8 C7 122.0(4) . . ?
O1 C8 C9 122.1(5) . . ?
C9 C8 C7 115.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 120.7(4) . . ?
N2 C10 C11 111.8(4) . . ?
C9 C10 C11 127.4(4) . . ?
N3 C11 C10 114.9(4) . . ?
N3 C11 C12 120.7(4) . . ?
C12 C11 C10 124.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(5) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.1(5) . . ?
N3 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 O3 H3A 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 O2 H2A 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Pt1 N1 C1 C2 -177.9(5) . . . . ?
Pt1 N1 C5 C4 179.4(4) . . . . ?
Pt1 N1 C5 C6 0.3(6) . . . . ?
Pt1 N2 C6 C5 -2.7(6) . . . . ?
Pt1 N2 C6 C7 177.9(4) . . . . ?
Pt1 N2 C10 C9 -176.5(4) . . . . ?
Pt1 N2 C10 C11 0.2(5) . . . . ?
Pt1 N3 C11 C10 2.3(5) . . . . ?
Pt1 N3 C11 C12 -178.2(4) . . . . ?
Pt1 N3 C15 C14 178.3(4) . . . . ?
O1 C8 C9 C10 178.2(5) . . . . ?
N1 C1 C2 C3 -1.2(10) . . . . ?
N1 C5 C6 N2 1.5(6) . . . . ?
N1 C5 C6 C7 -179.2(5) . . . . ?
C1 N1 C5 C4 1.0(8) . . . . ?
C1 N1 C5 C6 -178.1(5) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
N2 C6 C7 C8 -1.4(8) . . . . ?
N2 C10 C11 N3 -1.7(6) . . . . ?
N2 C10 C11 C12 178.8(5) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
N3 C11 C12 C13 -0.6(8) . . . . ?
C3 C4 C5 N1 -1.3(8) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
C4 C5 C6 N2 -177.6(5) . . . . ?
C4 C5 C6 C7 1.8(9) . . . . ?
C5 N1 C1 C2 0.3(8) . . . . ?
C5 C6 C7 C8 179.3(5) . . . . ?
C6 N2 C10 C9 3.6(7) . . . . ?
C6 N2 C10 C11 -179.7(4) . . . . ?
C6 C7 C8 O1 -176.9(5) . . . . ?
C6 C7 C8 C9 3.4(7) . . . . ?
C7 C8 C9 C10 -2.1(8) . . . . ?
C8 C9 C10 N2 -1.3(7) . . . . ?
C8 C9 C10 C11 -177.4(5) . . . . ?
C9 C10 C11 N3 174.8(5) . . . . ?
C9 C10 C11 C12 -4.8(8) . . . . ?
C10 N2 C6 C5 177.2(4) . . . . ?
C10 N2 C6 C7 -2.2(7) . . . . ?
C10 C11 C12 C13 178.9(5) . . . . ?
C11 N3 C15 C14 0.0(7) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C13 C14 C15 N3 -0.1(8) . . . . ?
C15 N3 C11 C10 -179.2(4) . . . . ?
C15 N3 C11 C12 0.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
