# Supplementary Information (SI) for Dalton Transactions.
# 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_ld220518Pt2_4
_database_code_depnum_ccdc_archive 'CCDC 2313659'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;


_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H32 Cl3 N6 Pt Sb'
_chemical_formula_sum            'C22 H32 Cl3 N6 Pt Sb'
_chemical_formula_weight         803.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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                   9.5753(3)
_cell_length_b                   15.6143(5)
_cell_length_c                   17.9126(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2678.14(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25848
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    6.549
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4448
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.597
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            23039
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5231
_reflns_number_gt                4782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.989

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX4 v2022.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5231
_refine_ls_number_parameters     307
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.61259(3) 0.79602(2) 0.67600(2) 0.00852(7) Uani 1 1 d . . . . .
Sb1 Sb 0.85247(5) 0.83118(3) 0.76166(3) 0.01183(13) Uani 1 1 d . . . . .
Cl1 Cl 1.0477(2) 0.84934(13) 0.85426(13) 0.0236(5) Uani 1 1 d . . . . .
N1 N 0.5318(7) 0.7636(4) 0.7781(4) 0.0103(14) Uani 1 1 d . . . . .
C1 C 0.6972(8) 0.8551(5) 0.8460(4) 0.0104(17) Uani 1 1 d . U . . .
Cl2 Cl 0.4914(2) 0.92360(11) 0.68268(13) 0.0165(4) Uani 1 1 d . . . . .
N2 N 0.4513(7) 0.6524(4) 0.8545(4) 0.0148(15) Uani 1 1 d . . . . .
C2 C 0.5630(8) 0.8193(4) 0.8387(4) 0.0096(16) Uani 1 1 d . U . . .
Cl3 Cl 0.7123(2) 0.84025(13) 0.56452(11) 0.0176(4) Uani 1 1 d . . . . .
N3 N 0.3444(7) 0.6772(4) 0.7414(4) 0.0156(14) Uani 1 1 d . . . . .
C3 C 0.4581(9) 0.8400(5) 0.8898(5) 0.0208(19) Uani 1 1 d . . . . .
H3 H 0.366480 0.817658 0.883866 0.025 Uiso 1 1 calc R U . . .
N4 N 0.7105(6) 0.6802(3) 0.6637(4) 0.0083(13) Uani 1 1 d . . . . .
C4 C 0.4893(10) 0.8941(5) 0.9497(5) 0.024(2) Uani 1 1 d . . . . .
H4 H 0.419092 0.906645 0.985574 0.029 Uiso 1 1 calc R U . . .
N5 N 0.6252(8) 0.6403(4) 0.5460(3) 0.0147(14) Uani 1 1 d . . . . .
C5 C 0.6199(10) 0.9294(5) 0.9576(4) 0.0235(18) Uani 1 1 d . . . . .
H5 H 0.639184 0.966779 0.998217 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7238(9) 0.9103(5) 0.9060(5) 0.0164(18) Uani 1 1 d . . . . .
H6 H 0.813862 0.935044 0.911444 0.020 Uiso 1 1 calc R U . . .
N6 N 0.8548(7) 0.6112(4) 0.5758(4) 0.0127(14) Uani 1 1 d . . . . .
C7 C 0.4429(7) 0.6982(5) 0.7912(4) 0.0094(14) Uani 1 1 d . . . . .
C8 C 0.5801(9) 0.6432(5) 0.8976(5) 0.0180(19) Uani 1 1 d . . . . .
H8A H 0.593020 0.583031 0.911394 0.027 Uiso 1 1 calc R U . . .
H8B H 0.574191 0.678249 0.942880 0.027 Uiso 1 1 calc R U . . .
H8C H 0.659552 0.662311 0.867338 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3281(9) 0.6217(6) 0.8935(5) 0.024(2) Uani 1 1 d . . . . .
H9A H 0.244128 0.642314 0.867941 0.036 Uiso 1 1 calc R U . . .
H9B H 0.328937 0.643018 0.944923 0.036 Uiso 1 1 calc R U . . .
H9C H 0.328249 0.558901 0.893882 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2910(9) 0.5888(5) 0.7332(5) 0.023(2) Uani 1 1 d . . . . .
H10A H 0.282094 0.574932 0.680059 0.034 Uiso 1 1 calc R U . . .
H10B H 0.199453 0.584297 0.757284 0.034 Uiso 1 1 calc R U . . .
H10C H 0.356191 0.548723 0.756812 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2640(9) 0.7420(5) 0.7017(5) 0.020(2) Uani 1 1 d . . . . .
H11A H 0.308346 0.798063 0.708309 0.030 Uiso 1 1 calc R U . . .
H11B H 0.168811 0.743776 0.721687 0.030 Uiso 1 1 calc R U . . .
H11C H 0.260911 0.727752 0.648455 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8583(7) 0.6932(4) 0.7768(4) 0.0105(15) Uani 1 1 d . . . . .
C13 C 0.7835(8) 0.6422(5) 0.7253(4) 0.0086(15) Uani 1 1 d . U . . .
C14 C 0.7800(8) 0.5536(5) 0.7347(5) 0.0125(17) Uani 1 1 d . . . . .
H14 H 0.725188 0.519451 0.701976 0.015 Uiso 1 1 calc R U . . .
C15 C 0.8553(9) 0.5151(5) 0.7911(4) 0.0151(17) Uani 1 1 d . . . . .
H15 H 0.855904 0.454502 0.795388 0.018 Uiso 1 1 calc R U . . .
C16 C 0.9294(8) 0.5639(5) 0.8410(4) 0.0154(18) Uani 1 1 d . . . . .
H16 H 0.980516 0.537192 0.880003 0.019 Uiso 1 1 calc R U . . .
C17 C 0.9295(7) 0.6525(5) 0.8342(4) 0.0121(16) Uani 1 1 d . . . . .
H17 H 0.979263 0.685970 0.869592 0.014 Uiso 1 1 calc R U . . .
C18 C 0.7303(8) 0.6447(5) 0.5960(4) 0.0097(16) Uani 1 1 d . . . . .
C19 C 0.4805(9) 0.6516(6) 0.5682(5) 0.024(2) Uani 1 1 d . . . . .
H19A H 0.452735 0.711251 0.560178 0.036 Uiso 1 1 calc R U . . .
H19B H 0.470253 0.637182 0.621215 0.036 Uiso 1 1 calc R U . . .
H19C H 0.420917 0.613808 0.538322 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6508(11) 0.6482(5) 0.4657(5) 0.029(2) Uani 1 1 d . . . . .
H20A H 0.619958 0.595867 0.440410 0.044 Uiso 1 1 calc R U . . .
H20B H 0.750824 0.656766 0.456843 0.044 Uiso 1 1 calc R U . . .
H20C H 0.598669 0.697319 0.446037 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8677(10) 0.5345(4) 0.5281(4) 0.0183(19) Uani 1 1 d . . . . .
H21A H 0.910305 0.550534 0.480381 0.027 Uiso 1 1 calc R U . . .
H21B H 0.774819 0.510227 0.519137 0.027 Uiso 1 1 calc R U . . .
H21C H 0.926444 0.491930 0.553167 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9840(9) 0.6404(5) 0.6072(5) 0.022(2) Uani 1 1 d . . . . .
H22A H 1.056698 0.639521 0.568661 0.032 Uiso 1 1 calc R U . . .
H22B H 1.011205 0.602612 0.648381 0.032 Uiso 1 1 calc R U . . .
H22C H 0.972445 0.698908 0.625875 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 N4 2.049(6) . ?
Pt1 N1 2.049(6) . ?
Pt1 Cl2 2.3086(17) . ?
Pt1 Cl3 2.319(2) . ?
Pt1 Sb1 2.8163(6) . ?
Sb1 C1 2.152(8) . ?
Sb1 C12 2.172(7) . ?
Sb1 Cl1 2.515(2) . ?
N1 C7 1.351(9) . ?
N1 C2 1.424(9) . ?
C1 C2 1.408(10) . ?
C1 C6 1.401(11) . ?
N2 C7 1.342(9) . ?
N2 C9 1.452(10) . ?
N2 C8 1.462(10) . ?
C2 C3 1.396(11) . ?
N3 C7 1.339(10) . ?
N3 C11 1.457(9) . ?
N3 C10 1.478(9) . ?
C3 C4 1.398(12) . ?
C3 H3 0.9500 . ?
N4 C18 1.347(10) . ?
N4 C13 1.434(9) . ?
C4 C5 1.374(13) . ?
C4 H4 0.9500 . ?
N5 C18 1.348(10) . ?
N5 C19 1.452(11) . ?
N5 C20 1.465(10) . ?
C5 C6 1.391(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N6 C18 1.351(10) . ?
N6 C22 1.433(10) . ?
N6 C21 1.475(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.387(10) . ?
C12 C13 1.412(10) . ?
C13 C14 1.395(10) . ?
C14 C15 1.379(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N4 Pt1 N1 92.9(2) . . ?
N4 Pt1 Cl2 175.76(19) . . ?
N1 Pt1 Cl2 88.69(18) . . ?
N4 Pt1 Cl3 88.97(18) . . ?
N1 Pt1 Cl3 176.06(18) . . ?
Cl2 Pt1 Cl3 89.70(8) . . ?
N4 Pt1 Sb1 81.78(17) . . ?
N1 Pt1 Sb1 82.52(18) . . ?
Cl2 Pt1 Sb1 102.33(5) . . ?
Cl3 Pt1 Sb1 94.31(5) . . ?
C1 Sb1 C12 95.9(3) . . ?
C1 Sb1 Cl1 91.8(2) . . ?
C12 Sb1 Cl1 90.6(2) . . ?
C1 Sb1 Pt1 81.5(2) . . ?
C12 Sb1 Pt1 84.01(19) . . ?
Cl1 Sb1 Pt1 170.90(6) . . ?
C7 N1 C2 117.4(6) . . ?
C7 N1 Pt1 125.5(5) . . ?
C2 N1 Pt1 116.8(5) . . ?
C2 C1 C6 118.8(7) . . ?
C2 C1 Sb1 119.8(5) . . ?
C6 C1 Sb1 121.3(6) . . ?
C7 N2 C9 122.2(7) . . ?
C7 N2 C8 123.2(6) . . ?
C9 N2 C8 113.5(6) . . ?
C1 C2 C3 120.3(7) . . ?
C1 C2 N1 120.3(7) . . ?
C3 C2 N1 119.4(7) . . ?
C7 N3 C11 121.8(6) . . ?
C7 N3 C10 122.6(7) . . ?
C11 N3 C10 114.7(6) . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C18 N4 C13 117.0(6) . . ?
C18 N4 Pt1 121.6(5) . . ?
C13 N4 Pt1 120.4(5) . . ?
C5 C4 C3 121.1(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C18 N5 C19 121.6(7) . . ?
C18 N5 C20 121.6(8) . . ?
C19 N5 C20 114.7(7) . . ?
C4 C5 C6 119.8(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.8(8) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C18 N6 C22 122.3(6) . . ?
C18 N6 C21 122.9(7) . . ?
C22 N6 C21 114.4(7) . . ?
N3 C7 N2 118.3(7) . . ?
N3 C7 N1 120.8(7) . . ?
N2 C7 N1 120.8(7) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.3(7) . . ?
C17 C12 Sb1 124.0(5) . . ?
C13 C12 Sb1 117.7(5) . . ?
C14 C13 C12 119.5(7) . . ?
C14 C13 N4 119.4(7) . . ?
C12 C13 N4 121.1(6) . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.7(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 121.4(7) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N5 C18 N6 117.5(7) . . ?
N5 C18 N4 120.9(7) . . ?
N6 C18 N4 121.6(7) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.158



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2313660'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H32 Cl3 N6 Pd Sb'
_chemical_formula_sum            'C22 H32 Cl3 N6 Pd Sb'
_chemical_formula_weight         715.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   9.5889(4)
_cell_length_b                   15.5986(6)
_cell_length_c                   17.8828(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2674.79(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25542
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    2.005
_shelx_estimated_absorpt_T_min   0.409
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.756
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            25493
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.410
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6560
_reflns_number_gt                6342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     0.976
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick 2019)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.8100P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0051(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6560
_refine_ls_number_parameters     307
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0425
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.14215(2) 0.83032(2) 0.76318(2) 0.01448(7) Uani 1 1 d . . . . .
Pd1 Pd 0.38811(3) 0.79624(2) 0.67537(2) 0.01073(7) Uani 1 1 d . . . . .
Cl1 Cl -0.04870(10) 0.84895(7) 0.85373(6) 0.0268(2) Uani 1 1 d . . . . .
N1 N 0.4661(3) 0.76351(19) 0.77854(16) 0.0117(6) Uani 1 1 d . . . . .
C1 C 0.3002(4) 0.8551(2) 0.8464(2) 0.0149(7) Uani 1 1 d . . . . .
Cl2 Cl 0.28642(10) 0.84241(6) 0.56516(5) 0.0212(2) Uani 1 1 d . . . . .
N2 N 0.6522(3) 0.67544(19) 0.74253(18) 0.0177(6) Uani 1 1 d . . . . .
C2 C 0.4337(4) 0.8195(2) 0.83856(19) 0.0140(7) Uani 1 1 d . . . . .
N3 N 0.5443(3) 0.6523(2) 0.85667(18) 0.0179(7) Uani 1 1 d . . . . .
C3 C 0.5384(4) 0.8425(3) 0.8898(2) 0.0223(8) Uani 1 1 d . . . . .
H3 H 0.629726 0.819776 0.884024 0.027 Uiso 1 1 calc R U . . .
Cl3 Cl 0.51205(9) 0.92226(6) 0.68189(6) 0.01941(19) Uani 1 1 d . . . . .
N4 N 0.2863(3) 0.68072(18) 0.66399(16) 0.0117(6) Uani 1 1 d . . . . .
C4 C 0.5105(5) 0.8973(3) 0.9483(2) 0.0278(10) Uani 1 1 d . . . . .
H4 H 0.581805 0.911159 0.983119 0.033 Uiso 1 1 calc R U . . .
N5 N 0.1419(3) 0.61165(19) 0.57582(16) 0.0153(6) Uani 1 1 d . . . . .
C5 C 0.3778(5) 0.9326(3) 0.9565(2) 0.0258(9) Uani 1 1 d . . . . .
H5 H 0.358259 0.970526 0.996694 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2748(4) 0.9118(2) 0.9053(2) 0.0205(8) Uani 1 1 d . . . . .
H6 H 0.184800 0.936667 0.910355 0.025 Uiso 1 1 calc R U . . .
N6 N 0.3700(3) 0.64254(19) 0.54532(16) 0.0173(6) Uani 1 1 d . . . . .
C8 C 0.7324(4) 0.7400(3) 0.7017(2) 0.0214(8) Uani 1 1 d . . . . .
H8A H 0.728853 0.727511 0.648074 0.032 Uiso 1 1 calc R U . . .
H8B H 0.829491 0.738995 0.718757 0.032 Uiso 1 1 calc R U . . .
H8C H 0.692432 0.796866 0.711061 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5535(4) 0.6980(2) 0.7925(2) 0.0144(7) Uani 1 1 d . . . . .
C9 C 0.7022(4) 0.5874(3) 0.7339(3) 0.0253(9) Uani 1 1 d . . . . .
H9A H 0.706380 0.572883 0.680639 0.038 Uiso 1 1 calc R U . . .
H9B H 0.638338 0.548117 0.759447 0.038 Uiso 1 1 calc R U . . .
H9C H 0.795529 0.582341 0.755841 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5142(4) 0.6547(3) 0.5679(2) 0.0248(9) Uani 1 1 d . . . . .
H22A H 0.574471 0.616648 0.538607 0.037 Uiso 1 1 calc R U . . .
H22B H 0.524047 0.641287 0.621163 0.037 Uiso 1 1 calc R U . . .
H22C H 0.541479 0.714432 0.559112 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3444(5) 0.6508(3) 0.4653(2) 0.0271(9) Uani 1 1 d . . . . .
H21A H 0.400181 0.698175 0.445279 0.041 Uiso 1 1 calc R U . . .
H21B H 0.245220 0.662406 0.456716 0.041 Uiso 1 1 calc R U . . .
H21C H 0.370540 0.597387 0.440088 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1300(5) 0.5358(2) 0.5283(2) 0.0227(8) Uani 1 1 d . . . . .
H20A H 0.080449 0.550837 0.482229 0.034 Uiso 1 1 calc R U . . .
H20B H 0.078187 0.491102 0.554975 0.034 Uiso 1 1 calc R U . . .
H20C H 0.223397 0.514620 0.515924 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0120(4) 0.6407(3) 0.6079(2) 0.0222(9) Uani 1 1 d . . . . .
H19A H -0.060922 0.640079 0.569503 0.033 Uiso 1 1 calc R U . . .
H19B H 0.023439 0.699189 0.626983 0.033 Uiso 1 1 calc R U . . .
H19C H -0.014783 0.602576 0.649041 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2665(4) 0.6455(2) 0.5960(2) 0.0130(7) Uani 1 1 d . . . . .
C17 C 0.0688(4) 0.6517(2) 0.8347(2) 0.0171(7) Uani 1 1 d . . . . .
H17 H 0.018531 0.685105 0.870043 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0695(4) 0.5627(2) 0.8414(2) 0.0184(8) Uani 1 1 d . . . . .
H16 H 0.017784 0.535511 0.879956 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1465(4) 0.5141(2) 0.7912(2) 0.0196(8) Uani 1 1 d . . . . .
H15 H 0.148484 0.453407 0.795883 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2202(4) 0.5535(2) 0.7343(2) 0.0161(7) Uani 1 1 d . . . . .
H14 H 0.274963 0.519871 0.701135 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2148(3) 0.6428(2) 0.7253(2) 0.0115(7) Uani 1 1 d . . . . .
C12 C 0.1408(3) 0.6926(2) 0.77693(18) 0.0123(6) Uani 1 1 d . . . . .
C11 C 0.4155(4) 0.6437(3) 0.8996(2) 0.0217(8) Uani 1 1 d . . . . .
H11A H 0.336614 0.663231 0.869208 0.032 Uiso 1 1 calc R U . . .
H11B H 0.421756 0.678716 0.944982 0.032 Uiso 1 1 calc R U . . .
H11C H 0.401843 0.583518 0.913373 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6684(4) 0.6200(3) 0.8951(3) 0.0294(10) Uani 1 1 d . . . . .
H10A H 0.665410 0.557229 0.896771 0.044 Uiso 1 1 calc R U . . .
H10B H 0.670867 0.642652 0.946247 0.044 Uiso 1 1 calc R U . . .
H10C H 0.752160 0.638512 0.868174 0.044 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
Sb1 C1 2.159(4) . ?
Sb1 C12 2.163(3) . ?
Sb1 Cl1 2.4608(10) . ?
Sb1 Pd1 2.8829(3) . ?
Pd1 N1 2.055(3) . ?
Pd1 N4 2.060(3) . ?
Pd1 Cl3 2.3000(9) . ?
Pd1 Cl2 2.3138(9) . ?
N1 C7 1.345(5) . ?
N1 C2 1.418(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.402(5) . ?
N2 C7 1.349(5) . ?
N2 C8 1.462(5) . ?
N2 C9 1.462(5) . ?
C2 C3 1.405(5) . ?
N3 C7 1.354(5) . ?
N3 C11 1.460(5) . ?
N3 C10 1.465(5) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
N4 C18 1.348(5) . ?
N4 C13 1.422(4) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
N5 C18 1.355(5) . ?
N5 C19 1.445(5) . ?
N5 C20 1.461(4) . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N6 C18 1.344(5) . ?
N6 C22 1.454(5) . ?
N6 C21 1.458(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 C16 1.394(5) . ?
C17 C12 1.397(5) . ?
C17 H17 0.9500 . ?
C16 C15 1.388(5) . ?
C16 H16 0.9500 . ?
C15 C14 1.383(5) . ?
C15 H15 0.9500 . ?
C14 C13 1.404(5) . ?
C14 H14 0.9500 . ?
C13 C12 1.399(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
C1 Sb1 C12 95.95(13) . . ?
C1 Sb1 Cl1 92.72(10) . . ?
C12 Sb1 Cl1 92.19(9) . . ?
C1 Sb1 Pd1 80.44(10) . . ?
C12 Sb1 Pd1 83.31(9) . . ?
Cl1 Sb1 Pd1 171.35(3) . . ?
N1 Pd1 N4 92.51(11) . . ?
N1 Pd1 Cl3 88.79(9) . . ?
N4 Pd1 Cl3 176.14(8) . . ?
N1 Pd1 Cl2 174.44(9) . . ?
N4 Pd1 Cl2 89.33(8) . . ?
Cl3 Pd1 Cl2 89.71(4) . . ?
N1 Pd1 Sb1 81.62(8) . . ?
N4 Pd1 Sb1 80.06(8) . . ?
Cl3 Pd1 Sb1 103.74(3) . . ?
Cl2 Pd1 Sb1 93.54(3) . . ?
C7 N1 C2 117.6(3) . . ?
C7 N1 Pd1 125.6(2) . . ?
C2 N1 Pd1 116.5(2) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 Sb1 120.7(3) . . ?
C2 C1 Sb1 120.1(2) . . ?
C7 N2 C8 121.3(3) . . ?
C7 N2 C9 123.0(3) . . ?
C8 N2 C9 115.0(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 N1 121.2(3) . . ?
C3 C2 N1 119.6(3) . . ?
C7 N3 C11 123.3(3) . . ?
C7 N3 C10 121.8(3) . . ?
C11 N3 C10 114.1(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C18 N4 C13 117.3(3) . . ?
C18 N4 Pd1 120.8(2) . . ?
C13 N4 Pd1 121.1(2) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C18 N5 C19 122.2(3) . . ?
C18 N5 C20 122.6(3) . . ?
C19 N5 C20 114.7(3) . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C18 N6 C22 120.7(3) . . ?
C18 N6 C21 122.3(4) . . ?
C22 N6 C21 114.9(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 N2 120.9(3) . . ?
N1 C7 N3 121.1(3) . . ?
N2 C7 N3 118.0(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C18 N4 121.2(3) . . ?
N6 C18 N5 117.3(3) . . ?
N4 C18 N5 121.5(3) . . ?
C16 C17 C12 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 N4 121.5(3) . . ?
C14 C13 N4 118.9(3) . . ?
C17 C12 C13 119.1(3) . . ?
C17 C12 Sb1 122.7(3) . . ?
C13 C12 Sb1 118.2(2) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_ArSbCl2
_database_code_depnum_ccdc_archive 'CCDC 2313661'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H16 Cl2 N3 Sb'
_chemical_formula_sum            'C11 H16 Cl2 N3 Sb'
_chemical_formula_weight         382.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.0916(3)
_cell_length_b                   18.6573(8)
_cell_length_c                   10.0007(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.6870(10)
_cell_angle_gamma                90
_cell_volume                     1453.54(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35006
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    2.249
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5028
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.674
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            34514
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.615
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             3251
_reflns_number_gt                3208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick 2019)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0102P)²+0.9113P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0299(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3251
_refine_ls_number_parameters     159
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_ref         0.0354
_refine_ls_wR_factor_gt          0.0352
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.23562(2) 0.45116(2) 0.54125(2) 0.02260(5) Uani 1 1 d . . . . .
Cl1 Cl 0.02881(5) 0.47826(2) 0.30624(4) 0.03088(9) Uani 1 1 d . . . . .
N1 N 0.32252(14) 0.37227(6) 0.74253(13) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.07662(17) 0.36380(7) 0.56308(14) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.58648(16) 0.38680(7) 0.89818(14) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.16792(17) 0.33393(7) 0.68942(15) 0.0204(3) Uani 1 1 d . . . . .
Cl2 Cl 0.41324(5) 0.38259(3) 0.43046(4) 0.03926(10) Uani 1 1 d . . . . .
N3 N 0.35542(16) 0.35739(7) 0.98395(13) 0.0253(2) Uani 1 1 d . . . . .
C3 C 0.1078(2) 0.27195(8) 0.73911(16) 0.0260(3) Uani 1 1 d . . . . .
H3 H 0.170514 0.249989 0.823238 0.031 Uiso 1 1 calc R U . . .
C4 C -0.0475(2) 0.24350(9) 0.66081(18) 0.0317(3) Uani 1 1 d . . . . .
H4 H -0.090785 0.201392 0.692788 0.038 Uiso 1 1 calc R U . . .
C5 C -0.1408(2) 0.27468(9) 0.53787(17) 0.0313(3) Uani 1 1 d . . . . .
H5 H -0.247184 0.254329 0.487814 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6699(2) 0.38341(12) 0.7859(2) 0.0444(5) Uani 1 1 d . . . . .
H8A H 0.610623 0.348258 0.716611 0.067 Uiso 1 1 calc R U . . .
H8B H 0.790005 0.369033 0.823526 0.067 Uiso 1 1 calc R U . . .
H8C H 0.665042 0.430645 0.742154 0.067 Uiso 1 1 calc R U . . .
C7 C 0.41628(17) 0.37158(7) 0.87262(15) 0.0221(3) Uani 1 1 d . . . . .
C6 C -0.07911(18) 0.33583(8) 0.48736(16) 0.0256(3) Uani 1 1 d . . . . .
H6 H -0.142166 0.357725 0.403261 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6775(2) 0.42806(10) 1.0192(2) 0.0423(4) Uani 1 1 d . . . . .
H9A H 0.711846 0.474410 0.989166 0.063 Uiso 1 1 calc R U . . .
H9B H 0.779886 0.401655 1.070197 0.063 Uiso 1 1 calc R U . . .
H9C H 0.602121 0.435900 1.079792 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4516(2) 0.31469(11) 1.10169(18) 0.0374(4) Uani 1 1 d . . . . .
H10A H 0.382734 0.273243 1.113831 0.056 Uiso 1 1 calc R U . . .
H10B H 0.477971 0.344080 1.186037 0.056 Uiso 1 1 calc R U . . .
H10C H 0.558821 0.298098 1.084218 0.056 Uiso 1 1 calc R U . . .
C11 C 0.18087(19) 0.37617(9) 0.98553(17) 0.0298(3) Uani 1 1 d . . . . .
H11A H 0.131038 0.408728 0.908243 0.045 Uiso 1 1 calc R U . . .
H11B H 0.183295 0.399817 1.073538 0.045 Uiso 1 1 calc R U . . .
H11C H 0.111069 0.332575 0.975853 0.045 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
Sb1 C1 2.1239(13) . ?
Sb1 Cl2 2.4064(4) . ?
Sb1 N1 2.4387(12) . ?
Sb1 Cl1 2.5402(4) . ?
N1 C7 1.3171(19) . ?
N1 C2 1.4140(17) . ?
C1 C6 1.3848(19) . ?
C1 C2 1.396(2) . ?
N2 C7 1.3610(18) . ?
N2 C9 1.455(2) . ?
N2 C8 1.460(2) . ?
C2 C3 1.3970(19) . ?
N3 C7 1.3597(19) . ?
N3 C11 1.4594(19) . ?
N3 C10 1.460(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
C1 Sb1 Cl2 95.35(4) . . ?
C1 Sb1 N1 59.97(5) . . ?
Cl2 Sb1 N1 89.10(3) . . ?
C1 Sb1 Cl1 88.97(4) . . ?
Cl2 Sb1 Cl1 90.338(15) . . ?
N1 Sb1 Cl1 148.72(3) . . ?
C7 N1 C2 125.51(12) . . ?
C7 N1 Sb1 141.43(10) . . ?
C2 N1 Sb1 88.10(8) . . ?
C6 C1 C2 121.68(13) . . ?
C6 C1 Sb1 136.05(11) . . ?
C2 C1 Sb1 102.26(9) . . ?
C7 N2 C9 121.70(14) . . ?
C7 N2 C8 120.09(14) . . ?
C9 N2 C8 115.31(14) . . ?
C1 C2 C3 120.17(13) . . ?
C1 C2 N1 109.64(12) . . ?
C3 C2 N1 130.01(13) . . ?
C7 N3 C11 121.87(12) . . ?
C7 N3 C10 122.30(12) . . ?
C11 N3 C10 115.40(13) . . ?
C4 C3 C2 117.60(14) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C3 122.08(14) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.19(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 N3 124.85(13) . . ?
N1 C7 N2 117.83(13) . . ?
N3 C7 N2 117.32(13) . . ?
C1 C6 C5 118.20(14) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_ld220420Sb2_Ar3Bi
_database_code_depnum_ccdc_archive 'CCDC 2313664'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;


_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H48 N9 Sb'
_chemical_formula_sum            'C33 H48 N9 Sb'
_chemical_formula_weight         692.55

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.8886(9)
_cell_length_b                   14.8090(7)
_cell_length_c                   10.7954(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.883(2)
_cell_angle_gamma                90
_cell_volume                     3498.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    70867
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.542
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.821
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            69477
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8063
_reflns_number_gt                6081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0045P)²+6.0908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8063
_refine_ls_number_parameters     400
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.25360(2) 0.50316(2) 0.56452(2) 0.01559(5) Uani 1 1 d . U . . .
N1 N 0.18940(10) 0.36948(16) 0.7311(2) 0.0199(5) Uani 1 1 d . U . . .
C1 C 0.28094(12) 0.36833(18) 0.6140(2) 0.0152(5) Uani 1 1 d . U . . .
C2 C 0.24699(12) 0.33083(18) 0.7106(2) 0.0166(6) Uani 1 1 d . U . . .
N2 N 0.19320(11) 0.38988(18) 0.9499(2) 0.0238(5) Uani 1 1 d . U . . .
N3 N 0.10071(10) 0.38581(16) 0.8404(2) 0.0209(5) Uani 1 1 d . U . . .
C3 C 0.26845(13) 0.25270(19) 0.7702(3) 0.0202(6) Uani 1 1 d . U . . .
H3 H 0.2464 0.2280 0.8373 0.024 Uiso 1 1 calc R U . . .
N4 N 0.17908(11) 0.63286(16) 0.4016(2) 0.0259(6) Uani 1 1 d . U . . .
C4 C 0.32151(13) 0.21141(19) 0.7319(3) 0.0216(6) Uani 1 1 d . U . . .
H4 H 0.3358 0.1587 0.7733 0.026 Uiso 1 1 calc R U . . .
C5 C 0.35405(13) 0.24625(19) 0.6335(3) 0.0211(6) Uani 1 1 d . U . . .
H5 H 0.3896 0.2164 0.6051 0.025 Uiso 1 1 calc R U . . .
N5 N 0.17794(14) 0.78809(18) 0.4171(3) 0.0402(7) Uani 1 1 d . U . . .
C6 C 0.33393(12) 0.32554(18) 0.5768(2) 0.0175(6) Uani 1 1 d . U . . .
H6 H 0.3569 0.3508 0.5114 0.021 Uiso 1 1 calc R U . . .
N6 N 0.09901(13) 0.70817(18) 0.5075(3) 0.0364(7) Uani 1 1 d . U . . .
C7 C 0.16442(12) 0.37994(18) 0.8371(3) 0.0178(6) Uani 1 1 d . U . . .
N7 N 0.38884(10) 0.52002(15) 0.5945(2) 0.0198(5) Uani 1 1 d . U . . .
C8 C 0.25703(13) 0.4170(2) 0.9578(3) 0.0312(7) Uani 1 1 d . U . . .
H8A H 0.2676 0.4512 0.8834 0.047 Uiso 1 1 calc R U . . .
H8B H 0.2829 0.3631 0.9641 0.047 Uiso 1 1 calc R U . . .
H8C H 0.2636 0.4549 1.0312 0.047 Uiso 1 1 calc R U . . .
N8 N 0.44253(12) 0.53232(18) 0.7769(2) 0.0282(6) Uani 1 1 d . U . . .
C9 C 0.16683(16) 0.3583(2) 1.0653(3) 0.0348(8) Uani 1 1 d . U . . .
H9A H 0.1259 0.3341 1.0486 0.052 Uiso 1 1 calc R U . . .
H9B H 0.1641 0.4088 1.1236 0.052 Uiso 1 1 calc R U . . .
H9C H 0.1928 0.3109 1.1012 0.052 Uiso 1 1 calc R U . . .
N9 N 0.44559(14) 0.65361(18) 0.6396(3) 0.0423(8) Uani 1 1 d . U . . .
C10 C 0.07371(14) 0.4630(2) 0.9027(3) 0.0330(8) Uani 1 1 d . U . . .
H10A H 0.0750 0.5159 0.8482 0.049 Uiso 1 1 calc R U . . .
H10B H 0.0968 0.4757 0.9793 0.049 Uiso 1 1 calc R U . . .
H10C H 0.0312 0.4494 0.9226 0.049 Uiso 1 1 calc R U . . .
C11 C 0.06859(13) 0.3630(2) 0.7251(3) 0.0291(7) Uani 1 1 d . U . . .
H11A H 0.0723 0.4130 0.6663 0.044 Uiso 1 1 calc R U . . .
H11B H 0.0253 0.3522 0.7420 0.044 Uiso 1 1 calc R U . . .
H11C H 0.0866 0.3084 0.6896 0.044 Uiso 1 1 calc R U . . .
C12 C 0.17689(12) 0.47349(18) 0.4440(2) 0.0172(6) Uani 1 1 d . U . . .
C13 C 0.14915(12) 0.54917(19) 0.3892(3) 0.0200(6) Uani 1 1 d . U . . .
C14 C 0.09612(13) 0.5381(2) 0.3177(3) 0.0262(7) Uani 1 1 d . U . . .
H14 H 0.0781 0.5888 0.2775 0.031 Uiso 1 1 calc R U . . .
C15 C 0.06938(13) 0.4536(2) 0.3048(3) 0.0290(7) Uani 1 1 d . U . . .
H15 H 0.0329 0.4468 0.2568 0.035 Uiso 1 1 calc R U . . .
C16 C 0.09590(13) 0.3790(2) 0.3619(3) 0.0243(6) Uani 1 1 d . U . . .
H16 H 0.0776 0.3211 0.3536 0.029 Uiso 1 1 calc R U . . .
C17 C 0.14940(12) 0.38959(19) 0.4312(2) 0.0188(6) Uani 1 1 d . U . . .
H17 H 0.1675 0.3385 0.4704 0.023 Uiso 1 1 calc R U . . .
C18 C 0.15200(15) 0.7046(2) 0.4405(3) 0.0280(7) Uani 1 1 d . U . . .
C19 C 0.2286(2) 0.7883(3) 0.3316(4) 0.0655(13) Uani 1 1 d . U . . .
H19A H 0.2180 0.7516 0.2589 0.098 Uiso 1 1 calc R U . . .
H19B H 0.2650 0.7630 0.3728 0.098 Uiso 1 1 calc R U . . .
H19C H 0.2371 0.8503 0.3055 0.098 Uiso 1 1 calc R U . . .
C20 C 0.18658(19) 0.8515(2) 0.5189(4) 0.0520(11) Uani 1 1 d . U . . .
H20A H 0.2266 0.8413 0.5584 0.078 Uiso 1 1 calc R U . . .
H20B H 0.1544 0.8425 0.5799 0.078 Uiso 1 1 calc R U . . .
H20C H 0.1845 0.9134 0.4871 0.078 Uiso 1 1 calc R U . . .
C21 C 0.05299(17) 0.7774(3) 0.4871(4) 0.0522(11) Uani 1 1 d . U . . .
H21A H 0.0659 0.8177 0.4204 0.078 Uiso 1 1 calc R U . . .
H21B H 0.0479 0.8123 0.5633 0.078 Uiso 1 1 calc R U . . .
H21C H 0.0141 0.7489 0.4638 0.078 Uiso 1 1 calc R U . . .
C22 C 0.08225(17) 0.6357(2) 0.5905(3) 0.0421(9) Uani 1 1 d . U . . .
H22A H 0.0504 0.5986 0.5512 0.063 Uiso 1 1 calc R U . . .
H22B H 0.0669 0.6613 0.6677 0.063 Uiso 1 1 calc R U . . .
H22C H 0.1182 0.5983 0.6087 0.063 Uiso 1 1 calc R U . . .
C23 C 0.31958(12) 0.52455(16) 0.4221(2) 0.0155(6) Uani 1 1 d . U . . .
C24 C 0.37970(12) 0.53455(18) 0.4666(3) 0.0184(6) Uani 1 1 d . U . . .
C25 C 0.42672(13) 0.5491(2) 0.3834(3) 0.0250(7) Uani 1 1 d . U . . .
H25 H 0.4678 0.5535 0.4126 0.030 Uiso 1 1 calc R U . . .
C26 C 0.41340(14) 0.5572(2) 0.2576(3) 0.0309(7) Uani 1 1 d . U . . .
H26 H 0.4455 0.5668 0.2009 0.037 Uiso 1 1 calc R U . . .
C27 C 0.35371(14) 0.5514(2) 0.2143(3) 0.0282(7) Uani 1 1 d . U . . .
H27 H 0.3448 0.5586 0.1284 0.034 Uiso 1 1 calc R U . . .
C28 C 0.30687(13) 0.53494(19) 0.2966(3) 0.0209(6) Uani 1 1 d . U . . .
H28 H 0.2659 0.5308 0.2668 0.025 Uiso 1 1 calc R U . . .
C29 C 0.42468(13) 0.5678(2) 0.6636(3) 0.0227(6) Uani 1 1 d . U . . .
C30 C 0.42565(14) 0.4387(2) 0.8000(3) 0.0341(8) Uani 1 1 d . U . . .
H30A H 0.3815 0.4348 0.8128 0.051 Uiso 1 1 calc R U . . .
H30B H 0.4474 0.4168 0.8740 0.051 Uiso 1 1 calc R U . . .
H30C H 0.4367 0.4016 0.7285 0.051 Uiso 1 1 calc R U . . .
C31 C 0.4415(2) 0.5899(3) 0.8859(4) 0.0749(15) Uani 1 1 d . U . . .
H31A H 0.4461 0.6531 0.8607 0.112 Uiso 1 1 calc R U . . .
H31B H 0.4753 0.5733 0.9421 0.112 Uiso 1 1 calc R U . . .
H31C H 0.4026 0.5822 0.9283 0.112 Uiso 1 1 calc R U . . .
C32 C 0.5085(2) 0.6803(3) 0.6650(5) 0.0717(14) Uani 1 1 d . U . . .
H32A H 0.5298 0.6315 0.7092 0.108 Uiso 1 1 calc R U . . .
H32B H 0.5090 0.7350 0.7161 0.108 Uiso 1 1 calc R U . . .
H32C H 0.5290 0.6924 0.5867 0.108 Uiso 1 1 calc R U . . .
C33 C 0.4095(2) 0.7151(2) 0.5637(4) 0.0634(13) Uani 1 1 d . U . . .
H33A H 0.4245 0.7143 0.4786 0.095 Uiso 1 1 calc R U . . .
H33B H 0.4130 0.7764 0.5973 0.095 Uiso 1 1 calc R U . . .
H33C H 0.3666 0.6962 0.5638 0.095 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
Sb1 C23 2.149(3) . ?
Sb1 C1 2.149(3) . ?
Sb1 C12 2.153(3) . ?
N1 C7 1.284(3) . ?
N1 C2 1.405(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.404(4) . ?
C2 C3 1.402(4) . ?
N2 C7 1.371(3) . ?
N2 C8 1.455(4) . ?
N2 C9 1.458(4) . ?
N3 C7 1.398(3) . ?
N3 C10 1.457(4) . ?
N3 C11 1.459(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
N4 C18 1.290(4) . ?
N4 C13 1.407(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
N5 C18 1.386(4) . ?
N5 C19 1.454(5) . ?
N5 C20 1.456(5) . ?
C6 H6 0.9500 . ?
N6 C18 1.377(4) . ?
N6 C22 1.449(4) . ?
N6 C21 1.451(4) . ?
N7 C29 1.287(3) . ?
N7 C24 1.408(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N8 C29 1.382(4) . ?
N8 C31 1.454(4) . ?
N8 C30 1.457(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 C29 1.376(4) . ?
N9 C33 1.451(5) . ?
N9 C32 1.454(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.386(4) . ?
C12 C13 1.402(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.388(4) . ?
C23 C24 1.402(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C23 Sb1 C1 97.30(10) . . ?
C23 Sb1 C12 97.15(10) . . ?
C1 Sb1 C12 99.90(10) . . ?
C7 N1 C2 125.8(2) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 Sb1 125.7(2) . . ?
C2 C1 Sb1 113.78(19) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 N1 124.0(2) . . ?
C1 C2 N1 116.3(2) . . ?
C7 N2 C8 120.6(2) . . ?
C7 N2 C9 122.8(3) . . ?
C8 N2 C9 115.5(2) . . ?
C7 N3 C10 118.2(2) . . ?
C7 N3 C11 115.6(2) . . ?
C10 N3 C11 112.5(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C18 N4 C13 122.7(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C18 N5 C19 115.9(3) . . ?
C18 N5 C20 119.1(3) . . ?
C19 N5 C20 112.7(3) . . ?
C1 C6 C5 121.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C18 N6 C22 121.3(3) . . ?
C18 N6 C21 122.4(3) . . ?
C22 N6 C21 115.8(3) . . ?
N1 C7 N2 127.4(3) . . ?
N1 C7 N3 117.9(2) . . ?
N2 C7 N3 114.6(2) . . ?
C29 N7 C24 124.1(2) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 N8 C31 119.0(3) . . ?
C29 N8 C30 116.4(2) . . ?
C31 N8 C30 114.4(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 N9 C33 120.4(3) . . ?
C29 N9 C32 122.1(3) . . ?
C33 N9 C32 116.2(3) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 119.3(2) . . ?
C17 C12 Sb1 125.2(2) . . ?
C13 C12 Sb1 114.88(19) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 N4 122.6(3) . . ?
C12 C13 N4 117.8(2) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.1(3) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N4 C18 N6 126.7(3) . . ?
N4 C18 N5 118.9(3) . . ?
N6 C18 N5 114.3(3) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 119.7(2) . . ?
C28 C23 Sb1 126.0(2) . . ?
C24 C23 Sb1 114.10(19) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 N7 124.1(2) . . ?
C23 C24 N7 116.0(2) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N7 C29 N9 126.9(3) . . ?
N7 C29 N8 117.7(3) . . ?
N9 C29 N8 115.3(3) . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 H33A 109.5 . . ?
N9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_Ar2SbCl
_database_code_depnum_ccdc_archive 'CCDC 2313662'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H32 Cl N6 Sb'
_chemical_formula_sum            'C22 H32 Cl N6 Sb'
_chemical_formula_weight         537.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2439(5)
_cell_length_b                   28.6416(13)
_cell_length_c                   9.8442(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.269(2)
_cell_angle_gamma                90
_cell_volume                     2536.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    68026
_cell_measurement_theta_min      1
_cell_measurement_theta_max      30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    1.212
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4814
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.645
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            67308
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         31.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8086
_reflns_number_gt                7236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick 2019)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0016P)²+2.8042P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0090(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8086
_refine_ls_number_parameters     280
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.53969(2) 0.65342(2) 0.22442(2) 0.02160(5) Uani 1 1 d . . . . .
Cl1 Cl 0.61537(7) 0.68296(2) 0.01262(7) 0.04726(16) Uani 1 1 d . . . . .
N1 N 0.55445(16) 0.59046(5) 0.40944(15) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.70792(19) 0.60088(6) 0.25635(18) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.6331(2) 0.57395(6) 0.65066(17) 0.0293(4) Uani 1 1 d . . . . .
C2 C 0.67973(19) 0.57392(6) 0.36594(18) 0.0194(3) Uani 1 1 d . . . . .
C3 C 0.7649(2) 0.53386(7) 0.4086(2) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.744915 0.514466 0.480469 0.030 Uiso 1 1 calc R U . . .
N3 N 0.38442(18) 0.58611(6) 0.54556(17) 0.0252(3) Uani 1 1 d . . . . .
N4 N 0.20254(17) 0.67273(5) 0.13034(17) 0.0229(3) Uani 1 1 d . . . . .
C4 C 0.8791(2) 0.52308(7) 0.3439(2) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.937512 0.496007 0.372464 0.035 Uiso 1 1 calc R U . . .
N5 N 0.02898(19) 0.72855(6) 0.14607(18) 0.0284(4) Uani 1 1 d . . . . .
C5 C 0.9102(2) 0.55076(7) 0.2386(2) 0.0282(4) Uani 1 1 d . . . . .
H5 H 0.990378 0.542979 0.197249 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8233(2) 0.59011(7) 0.1937(2) 0.0255(4) Uani 1 1 d . . . . .
H6 H 0.843024 0.609219 0.121121 0.031 Uiso 1 1 calc R U . . .
N6 N 0.06884(18) 0.71238(6) -0.07303(18) 0.0257(3) Uani 1 1 d . . . . .
C7 C 0.5270(2) 0.58337(6) 0.53270(18) 0.0206(3) Uani 1 1 d . . . . .
C8 C 0.7787(3) 0.59515(9) 0.6747(2) 0.0398(5) Uani 1 1 d . . . . .
H8A H 0.852852 0.571181 0.669394 0.060 Uiso 1 1 calc R U . . .
H8B H 0.802749 0.609607 0.767370 0.060 Uiso 1 1 calc R U . . .
H8C H 0.779188 0.619047 0.603516 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6091(3) 0.54160(10) 0.7582(2) 0.0467(6) Uani 1 1 d . . . . .
H9A H 0.513512 0.525702 0.725630 0.070 Uiso 1 1 calc R U . . .
H9B H 0.608379 0.558958 0.843793 0.070 Uiso 1 1 calc R U . . .
H9C H 0.689246 0.518444 0.777133 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3450(3) 0.60589(8) 0.6687(2) 0.0367(5) Uani 1 1 d . . . . .
H10A H 0.286014 0.634264 0.642524 0.055 Uiso 1 1 calc R U . . .
H10B H 0.435848 0.613595 0.738523 0.055 Uiso 1 1 calc R U . . .
H10C H 0.286830 0.583092 0.707975 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2647(2) 0.58666(8) 0.4199(2) 0.0318(4) Uani 1 1 d . . . . .
H11A H 0.250392 0.618570 0.383370 0.048 Uiso 1 1 calc R U . . .
H11B H 0.172621 0.575622 0.442515 0.048 Uiso 1 1 calc R U . . .
H11C H 0.290524 0.566147 0.349368 0.048 Uiso 1 1 calc R U . . .
C12 C 0.36985(19) 0.61140(6) 0.09886(17) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.22642(19) 0.63074(6) 0.06688(18) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.1103(2) 0.60417(6) -0.01416(19) 0.0214(3) Uani 1 1 d . . . . .
H14 H 0.012563 0.616704 -0.037962 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1367(2) 0.55995(7) -0.05964(19) 0.0236(4) Uani 1 1 d . . . . .
H15 H 0.056623 0.542374 -0.113571 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2786(2) 0.54090(6) -0.02754(19) 0.0235(4) Uani 1 1 d . . . . .
H16 H 0.296014 0.510515 -0.059071 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3947(2) 0.56696(6) 0.05139(18) 0.0207(3) Uani 1 1 d . . . . .
H17 H 0.492284 0.554313 0.073279 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1026(2) 0.70272(6) 0.0670(2) 0.0223(3) Uani 1 1 d . . . . .
C19 C 0.0220(3) 0.71216(8) 0.2839(2) 0.0358(5) Uani 1 1 d . . . . .
H19A H -0.074348 0.720537 0.302605 0.054 Uiso 1 1 calc R U . . .
H19B H 0.101818 0.726715 0.354049 0.054 Uiso 1 1 calc R U . . .
H19C H 0.033964 0.678152 0.288261 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0147(3) 0.77688(8) 0.1144(3) 0.0422(6) Uani 1 1 d . . . . .
H20A H 0.024870 0.787634 0.035548 0.063 Uiso 1 1 calc R U . . .
H20B H 0.025092 0.796408 0.196145 0.063 Uiso 1 1 calc R U . . .
H20C H -0.123349 0.779138 0.090009 0.063 Uiso 1 1 calc R U . . .
C21 C -0.0835(2) 0.72006(7) -0.1511(2) 0.0305(4) Uani 1 1 d . . . . .
H21A H -0.091421 0.750993 -0.194733 0.046 Uiso 1 1 calc R U . . .
H21B H -0.150822 0.718244 -0.087530 0.046 Uiso 1 1 calc R U . . .
H21C H -0.110700 0.696099 -0.223560 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1740(3) 0.70253(8) -0.1586(2) 0.0365(5) Uani 1 1 d . . . . .
H22A H 0.151040 0.672113 -0.204029 0.055 Uiso 1 1 calc R U . . .
H22B H 0.275051 0.701979 -0.099644 0.055 Uiso 1 1 calc R U . . .
H22C H 0.166939 0.726848 -0.229852 0.055 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
Sb1 C12 2.1332(17) . ?
Sb1 C1 2.1348(18) . ?
Sb1 Cl1 2.4943(6) . ?
Sb1 N1 2.5445(15) . ?
N1 C7 1.311(2) . ?
N1 C2 1.406(2) . ?
C1 C6 1.384(3) . ?
C1 C2 1.399(2) . ?
N2 C7 1.364(2) . ?
N2 C8 1.446(3) . ?
N2 C9 1.461(3) . ?
C2 C3 1.400(2) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
N3 C7 1.355(2) . ?
N3 C10 1.458(3) . ?
N3 C11 1.459(3) . ?
N4 C18 1.310(2) . ?
N4 C13 1.396(2) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
N5 C18 1.363(2) . ?
N5 C19 1.451(3) . ?
N5 C20 1.456(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N6 C18 1.370(3) . ?
N6 C22 1.453(3) . ?
N6 C21 1.458(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.393(2) . ?
C12 C13 1.404(2) . ?
C13 C14 1.405(2) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C12 Sb1 C1 95.85(6) . . ?
C12 Sb1 Cl1 90.99(5) . . ?
C1 Sb1 Cl1 91.58(5) . . ?
C12 Sb1 N1 85.77(6) . . ?
C1 Sb1 N1 58.49(6) . . ?
Cl1 Sb1 N1 149.25(4) . . ?
C7 N1 C2 125.29(15) . . ?
C7 N1 Sb1 141.45(12) . . ?
C2 N1 Sb1 86.18(10) . . ?
C6 C1 C2 121.32(17) . . ?
C6 C1 Sb1 134.53(14) . . ?
C2 C1 Sb1 104.15(12) . . ?
C7 N2 C8 121.10(17) . . ?
C7 N2 C9 122.88(19) . . ?
C8 N2 C9 116.00(19) . . ?
C1 C2 C3 119.50(17) . . ?
C1 C2 N1 111.17(15) . . ?
C3 C2 N1 129.07(17) . . ?
C4 C3 C2 118.62(18) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C7 N3 C10 122.27(17) . . ?
C7 N3 C11 119.12(16) . . ?
C10 N3 C11 114.54(18) . . ?
C18 N4 C13 121.25(16) . . ?
C5 C4 C3 121.79(18) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C18 N5 C19 119.55(17) . . ?
C18 N5 C20 122.93(18) . . ?
C19 N5 C20 116.01(17) . . ?
C4 C5 C6 119.68(18) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.02(18) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C18 N6 C22 121.09(17) . . ?
C18 N6 C21 122.01(16) . . ?
C22 N6 C21 114.69(17) . . ?
N1 C7 N3 118.47(16) . . ?
N1 C7 N2 124.35(17) . . ?
N3 C7 N2 117.17(16) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 120.33(16) . . ?
C17 C12 Sb1 123.64(13) . . ?
C13 C12 Sb1 116.02(12) . . ?
N4 C13 C12 118.53(16) . . ?
N4 C13 C14 122.82(16) . . ?
C12 C13 C14 118.20(16) . . ?
C15 C14 C13 120.72(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.91(17) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 118.97(17) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C12 120.87(17) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
N4 C18 N5 118.31(18) . . ?
N4 C18 N6 125.72(17) . . ?
N5 C18 N6 115.90(17) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2313665'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H48 Cl2 N9 Pd Sb, 3(C H2 Cl2)'
_chemical_formula_sum            'C36 H54 Cl8 N9 Pd Sb'
_chemical_formula_weight         1124.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7479(4)
_cell_length_b                   17.5505(7)
_cell_length_c                   25.6485(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.068(2)
_cell_angle_gamma                90
_cell_volume                     4825.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    119397
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26.5

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    1.411
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.689
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            110423
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         26.498
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9970
_reflns_number_gt                8750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+24.4823P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00229(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9970
_refine_ls_number_parameters     483
_refine_ls_number_restraints     361
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.60537(2) 0.57207(2) 0.25531(2) 0.01674(8) Uani 1 1 d . . . . .
Pd1 Pd 0.61524(3) 0.57403(2) 0.35132(2) 0.01840(9) Uani 1 1 d . . . . .
Cl1 Cl 0.72155(10) 0.68779(6) 0.35333(4) 0.0305(2) Uani 1 1 d . . . . .
N1 N 0.5153(3) 0.47268(18) 0.34197(13) 0.0207(7) Uani 1 1 d . . . . .
C1 C 0.4489(3) 0.4986(2) 0.25127(16) 0.0206(8) Uani 1 1 d . . . . .
Cl2 Cl 0.60424(11) 0.57218(6) 0.44447(4) 0.0331(2) Uani 1 1 d . . . . .
N2 N 0.6239(3) 0.3979(2) 0.40439(14) 0.0258(7) Uani 1 1 d . . . . .
C2 C 0.4338(3) 0.4568(2) 0.29743(15) 0.0204(7) Uani 1 1 d . . . . .
N3 N 0.4112(3) 0.41020(19) 0.40799(13) 0.0237(7) Uani 1 1 d . . . . .
Cl3 Cl 0.16876(15) 0.67300(9) 0.16331(6) 0.0586(4) Uani 1 1 d . . . . .
C3 C 0.3451(4) 0.3975(2) 0.29428(17) 0.0264(8) Uani 1 1 d . . . . .
H3 H 0.335757 0.366113 0.323907 0.032 Uiso 1 1 calc R U . . .
N4 N 0.5595(3) 0.5862(2) 0.13470(14) 0.0299(8) Uani 1 1 d . . . . .
Cl4 Cl 0.13808(14) 0.54957(9) 0.08719(6) 0.0566(4) Uani 1 1 d . . . . .
C4 C 0.2713(4) 0.3844(3) 0.24871(18) 0.0292(9) Uani 1 1 d . . . . .
H4 H 0.211507 0.344447 0.247788 0.035 Uiso 1 1 calc R U . . .
N5 N 0.6096(4) 0.5074(3) 0.06772(16) 0.0452(10) Uani 1 1 d . . . . .
Cl5 Cl 0.3374(2) 0.77677(16) 0.40121(10) 0.1103(8) Uani 1 1 d . . . . .
C5 C 0.2830(4) 0.4280(3) 0.20464(18) 0.0310(9) Uani 1 1 d . . . . .
H5 H 0.229949 0.419593 0.173961 0.037 Uiso 1 1 calc R U . . .
N6 N 0.7232(4) 0.6184(3) 0.08013(15) 0.0451(11) Uani 1 1 d . . . . .
Cl6 Cl 0.54292(17) 0.82819(12) 0.47091(9) 0.0821(6) Uani 1 1 d . . . . .
C6 C 0.3736(4) 0.4845(2) 0.20589(16) 0.0255(8) Uani 1 1 d . . . . .
H6 H 0.384373 0.513826 0.175419 0.031 Uiso 1 1 calc R U . . .
N7 N 0.8647(3) 0.61452(18) 0.24466(13) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.5159(4) 0.4271(2) 0.38454(15) 0.0228(8) Uani 1 1 d . . . . .
N8 N 0.9793(3) 0.71862(19) 0.27481(14) 0.0260(7) Uani 1 1 d . . . . .
C8 C 0.7347(4) 0.3993(3) 0.3746(2) 0.0355(10) Uani 1 1 d . . . . .
H8A H 0.709395 0.397184 0.337123 0.053 Uiso 1 1 calc R U . . .
H8B H 0.787440 0.355269 0.384235 0.053 Uiso 1 1 calc R U . . .
H8C H 0.781479 0.446345 0.382320 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6491(5) 0.3846(3) 0.46072(18) 0.0387(11) Uani 1 1 d . . . . .
H9A H 0.656508 0.329734 0.467316 0.058 Uiso 1 1 calc R U . . .
H9B H 0.580441 0.405273 0.479561 0.058 Uiso 1 1 calc R U . . .
H9C H 0.727143 0.409909 0.472835 0.058 Uiso 1 1 calc R U . . .
N9 N 1.0434(3) 0.5987(2) 0.30426(15) 0.0292(8) Uani 1 1 d . . . . .
C10 C 0.3076(4) 0.4637(3) 0.40703(18) 0.0312(9) Uani 1 1 d . . . . .
H10A H 0.336123 0.514092 0.396496 0.047 Uiso 1 1 calc R U . . .
H10B H 0.276399 0.466975 0.441948 0.047 Uiso 1 1 calc R U . . .
H10C H 0.240604 0.446117 0.382015 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5575(3) 0.6689(2) 0.20913(16) 0.0226(8) Uani 1 1 d . . . . .
C11 C 0.3882(5) 0.3364(2) 0.43148(18) 0.0330(10) Uani 1 1 d . . . . .
H11A H 0.307404 0.316660 0.417369 0.049 Uiso 1 1 calc R U . . .
H11B H 0.387404 0.342135 0.469457 0.049 Uiso 1 1 calc R U . . .
H11C H 0.454336 0.300756 0.423398 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5469(4) 0.6598(2) 0.15499(16) 0.0259(8) Uani 1 1 d . . . . .
C14 C 0.5139(4) 0.7242(3) 0.12387(19) 0.0342(10) Uani 1 1 d . . . . .
H14 H 0.505179 0.719588 0.086886 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4944(4) 0.7934(3) 0.1470(2) 0.0376(10) Uani 1 1 d . . . . .
H15 H 0.470429 0.835946 0.125661 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4987(5) 0.4625(4) 0.0750(2) 0.0519(14) Uani 1 1 d . . . . .
H19A H 0.427258 0.496547 0.077919 0.078 Uiso 1 1 calc R U . . .
H19B H 0.511645 0.432162 0.107034 0.078 Uiso 1 1 calc R U . . .
H19C H 0.482272 0.428422 0.045039 0.078 Uiso 1 1 calc R U . . .
C18 C 0.6290(4) 0.5728(3) 0.09562(17) 0.0344(10) Uani 1 1 d . . . . .
C17 C 0.5400(4) 0.7397(2) 0.23188(18) 0.0280(9) Uani 1 1 d . . . . .
H17 H 0.549335 0.745209 0.268793 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5087(4) 0.8025(3) 0.2004(2) 0.0353(10) Uani 1 1 d . . . . .
H16 H 0.497447 0.851160 0.215643 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7156(6) 0.4619(4) 0.0521(2) 0.0634(18) Uani 1 1 d . . . . .
H20A H 0.706404 0.452677 0.014326 0.095 Uiso 1 1 calc R U . . .
H20B H 0.717655 0.413069 0.070665 0.095 Uiso 1 1 calc R U . . .
H20C H 0.793448 0.489620 0.060849 0.095 Uiso 1 1 calc R U . . .
C21 C 0.7480(7) 0.6286(5) 0.0252(2) 0.084(3) Uani 1 1 d . . . . .
H21A H 0.696283 0.593111 0.003569 0.126 Uiso 1 1 calc R U . . .
H21B H 0.836258 0.618407 0.020778 0.126 Uiso 1 1 calc R U . . .
H21C H 0.727970 0.681010 0.014512 0.126 Uiso 1 1 calc R U . . .
C22 C 0.7973(4) 0.6662(3) 0.11598(19) 0.0401(11) Uani 1 1 d . . . . .
H22A H 0.885521 0.661492 0.109066 0.060 Uiso 1 1 calc R U . . .
H22B H 0.785951 0.650182 0.151943 0.060 Uiso 1 1 calc R U . . .
H22C H 0.770902 0.719322 0.111305 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7430(3) 0.5058(2) 0.22210(14) 0.0181(7) Uani 1 1 d . . . . .
C24 C 0.8609(4) 0.5396(2) 0.22567(15) 0.0205(8) Uani 1 1 d . . . . .
C25 C 0.9590(4) 0.5010(2) 0.20454(17) 0.0276(9) Uani 1 1 d . . . . .
H25 H 1.039629 0.523356 0.205412 0.033 Uiso 1 1 calc R U . . .
C26 C 0.9384(4) 0.4298(3) 0.18232(18) 0.0316(9) Uani 1 1 d . . . . .
H26 H 1.005563 0.403808 0.167975 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8211(4) 0.3954(3) 0.18051(18) 0.0300(9) Uani 1 1 d . . . . .
H27 H 0.808608 0.346020 0.165887 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7230(4) 0.4349(2) 0.20056(16) 0.0224(8) Uani 1 1 d . . . . .
H28 H 0.642139 0.412755 0.199352 0.027 Uiso 1 1 calc R U . . .
C29 C 0.9602(4) 0.6423(2) 0.27350(16) 0.0226(8) Uani 1 1 d . . . . .
C30 C 0.9053(4) 0.7622(2) 0.2371(2) 0.0327(10) Uani 1 1 d . . . . .
H30A H 0.909301 0.739165 0.202505 0.049 Uiso 1 1 calc R U . . .
H30B H 0.937208 0.814487 0.236510 0.049 Uiso 1 1 calc R U . . .
H30C H 0.818516 0.762894 0.246598 0.049 Uiso 1 1 calc R U . . .
C31 C 1.0154(4) 0.7570(3) 0.32419(19) 0.0342(10) Uani 1 1 d . . . . .
H31A H 1.075580 0.797426 0.318122 0.051 Uiso 1 1 calc R U . . .
H31B H 1.053498 0.720021 0.349128 0.051 Uiso 1 1 calc R U . . .
H31C H 0.941344 0.779221 0.338414 0.051 Uiso 1 1 calc R U . . .
C32 C 1.1772(4) 0.6145(3) 0.3082(2) 0.0401(11) Uani 1 1 d . . . . .
H32A H 1.222031 0.570910 0.294822 0.060 Uiso 1 1 calc R U . . .
H32B H 1.205427 0.623301 0.344922 0.060 Uiso 1 1 calc R U . . .
H32C H 1.193826 0.659974 0.287657 0.060 Uiso 1 1 calc R U . . .
C33 C 1.0059(5) 0.5282(3) 0.3276(2) 0.0379(11) Uani 1 1 d . . . . .
H33A H 0.914757 0.524277 0.324590 0.057 Uiso 1 1 calc R U . . .
H33B H 1.035865 0.527248 0.364610 0.057 Uiso 1 1 calc R U . . .
H33C H 1.041789 0.485120 0.309505 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2228(5) 0.6307(3) 0.1065(2) 0.0514(14) Uani 1 1 d . . . . .
H34A H 0.216807 0.668311 0.077627 0.062 Uiso 1 1 calc R U . . .
H34B H 0.311792 0.616820 0.113249 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4892(7) 0.7608(4) 0.4245(3) 0.0638(17) Uani 1 1 d . . . . .
H35A H 0.543457 0.761852 0.394878 0.077 Uiso 1 1 calc R U . . .
H35B H 0.495469 0.709443 0.440386 0.077 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
Sb1 C23 2.108(4) . ?
Sb1 C12 2.114(4) . ?
Sb1 C1 2.116(4) . ?
Sb1 Pd1 2.4575(4) . ?
Pd1 N1 2.083(3) . ?
Pd1 Cl1 2.2991(10) . ?
Pd1 Cl2 2.4007(10) . ?
N1 C7 1.354(5) . ?
N1 C2 1.417(5) . ?
C1 C6 1.392(6) . ?
C1 C2 1.411(5) . ?
N2 C7 1.336(5) . ?
N2 C8 1.460(5) . ?
N2 C9 1.470(6) . ?
C2 C3 1.410(5) . ?
N3 C7 1.346(5) . ?
N3 C10 1.455(5) . ?
N3 C11 1.457(5) . ?
Cl3 C34 1.771(6) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
N4 C18 1.313(6) . ?
N4 C13 1.401(6) . ?
Cl4 C34 1.743(6) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
N5 C18 1.361(7) . ?
N5 C19 1.452(7) . ?
N5 C20 1.470(7) . ?
Cl5 C35 1.720(7) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
N6 C18 1.372(6) . ?
N6 C22 1.442(6) . ?
N6 C21 1.463(7) . ?
Cl6 C35 1.747(7) . ?
C6 H6 0.9500 . ?
N7 C29 1.315(5) . ?
N7 C24 1.401(5) . ?
N8 C29 1.356(5) . ?
N8 C30 1.429(6) . ?
N8 C31 1.462(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 C29 1.381(5) . ?
N9 C33 1.445(6) . ?
N9 C32 1.460(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C17 1.392(6) . ?
C12 C13 1.395(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.415(6) . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 C16 1.394(6) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.373(5) . ?
C23 C24 1.397(5) . ?
C24 C25 1.396(5) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Sb1 C12 111.51(15) . . ?
C23 Sb1 C1 102.81(14) . . ?
C12 Sb1 C1 107.56(15) . . ?
C23 Sb1 Pd1 115.53(10) . . ?
C12 Sb1 Pd1 122.80(11) . . ?
C1 Sb1 Pd1 92.03(11) . . ?
N1 Pd1 Cl1 174.59(9) . . ?
N1 Pd1 Cl2 92.38(9) . . ?
Cl1 Pd1 Cl2 92.81(4) . . ?
N1 Pd1 Sb1 83.54(9) . . ?
Cl1 Pd1 Sb1 91.18(3) . . ?
Cl2 Pd1 Sb1 174.48(3) . . ?
C7 N1 C2 120.1(3) . . ?
C7 N1 Pd1 116.0(3) . . ?
C2 N1 Pd1 123.0(2) . . ?
C6 C1 C2 121.0(4) . . ?
C6 C1 Sb1 124.2(3) . . ?
C2 C1 Sb1 114.4(3) . . ?
C7 N2 C8 120.9(4) . . ?
C7 N2 C9 122.0(4) . . ?
C8 N2 C9 114.7(4) . . ?
C3 C2 C1 116.9(4) . . ?
C3 C2 N1 124.6(4) . . ?
C1 C2 N1 118.3(3) . . ?
C7 N3 C10 120.9(3) . . ?
C7 N3 C11 123.5(4) . . ?
C10 N3 C11 115.4(3) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C18 N4 C13 121.6(4) . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C18 N5 C19 119.1(4) . . ?
C18 N5 C20 120.6(5) . . ?
C19 N5 C20 113.6(5) . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C18 N6 C22 122.7(4) . . ?
C18 N6 C21 122.6(5) . . ?
C22 N6 C21 114.4(5) . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C29 N7 C24 123.0(3) . . ?
N2 C7 N3 118.5(4) . . ?
N2 C7 N1 119.2(3) . . ?
N3 C7 N1 122.3(4) . . ?
C29 N8 C30 115.9(3) . . ?
C29 N8 C31 120.5(4) . . ?
C30 N8 C31 116.1(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 N9 C33 121.5(4) . . ?
C29 N9 C32 122.0(4) . . ?
C33 N9 C32 115.8(4) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C12 C13 121.1(4) . . ?
C17 C12 Sb1 121.2(3) . . ?
C13 C12 Sb1 117.7(3) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 N4 118.2(4) . . ?
C12 C13 C14 118.0(4) . . ?
N4 C13 C14 123.6(4) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C18 N5 118.6(4) . . ?
N4 C18 N6 126.0(5) . . ?
N5 C18 N6 115.3(4) . . ?
C12 C17 C16 119.9(4) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 121.8(4) . . ?
C28 C23 Sb1 124.7(3) . . ?
C24 C23 Sb1 113.5(3) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 N7 125.9(4) . . ?
C23 C24 N7 115.2(3) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.5(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 118.6(4) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C23 C28 C27 120.0(4) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N7 C29 N8 119.4(4) . . ?
N7 C29 N9 124.4(4) . . ?
N8 C29 N9 116.2(4) . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 H33A 109.5 . . ?
N9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl4 C34 Cl3 112.4(3) . . ?
Cl4 C34 H34A 109.1 . . ?
Cl3 C34 H34A 109.1 . . ?
Cl4 C34 H34B 109.1 . . ?
Cl3 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
Cl5 C35 Cl6 112.7(4) . . ?
Cl5 C35 H35A 109.0 . . ?
Cl6 C35 H35A 109.0 . . ?
Cl5 C35 H35B 109.0 . . ?
Cl6 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?

_refine_diff_density_max         1.561
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.104




####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2313666'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H48 Cl2 N9 Pt Sb, C H Cl3, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H53 Cl9 N9 Pt Sb'
_chemical_formula_weight         1247.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7520(3)
_cell_length_b                   17.4818(6)
_cell_length_c                   26.1085(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.0400(10)
_cell_angle_gamma                90
_cell_volume                     4895.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    139355
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.594
_exptl_crystal_size_min          0.272
_exptl_absorpt_coefficient_mu    3.934
_shelx_estimated_absorpt_T_min   0.203
_shelx_estimated_absorpt_T_max   0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4553
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.610
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            100748
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8597
_reflns_number_gt                7836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick 2019)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+42.3310P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00097(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8597
_refine_ls_number_parameters     516
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.62690(2) 0.57554(2) 0.35143(2) 0.01659(8) Uani 1 1 d . . . . .
Sb1 Sb 0.61391(3) 0.57199(2) 0.25678(2) 0.01354(10) Uani 1 1 d . . . . .
Cl1 Cl 0.61888(16) 0.57397(8) 0.44255(5) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.5212(4) 0.4765(2) 0.34438(17) 0.0191(9) Uani 1 1 d . . . . .
C1 C 0.4567(5) 0.4990(3) 0.2543(2) 0.0182(10) Uani 1 1 d . . . . .
N2 N 0.6283(4) 0.3996(3) 0.40536(19) 0.0263(10) Uani 1 1 d . . . . .
Cl2 Cl 0.74058(14) 0.68718(8) 0.35732(5) 0.0266(3) Uani 1 1 d . . . . .
C2 C 0.4403(5) 0.4599(3) 0.3004(2) 0.0183(10) Uani 1 1 d . . . . .
N3 N 0.4174(4) 0.4159(3) 0.40975(18) 0.0240(10) Uani 1 1 d . . . . .
Cl3 Cl 0.1444(2) 0.55256(16) 0.08835(9) 0.0705(6) Uani 1 1 d . . . . .
C3 C 0.3497(5) 0.4015(3) 0.2988(2) 0.0236(11) Uani 1 1 d . . . . .
H3 H 0.340213 0.371224 0.328460 0.028 Uiso 1 1 calc R U . . .
N4 N 0.8685(4) 0.6153(3) 0.24335(17) 0.0194(9) Uani 1 1 d . . . . .
Cl4 Cl 0.1675(2) 0.67850(13) 0.16236(8) 0.0605(5) Uani 1 1 d . . . . .
C4 C 0.2744(5) 0.3875(4) 0.2545(2) 0.0275(12) Uani 1 1 d . . . . .
H4 H 0.212612 0.348666 0.254622 0.033 Uiso 1 1 calc R U . . .
N5 N 0.9843(4) 0.7196(3) 0.2723(2) 0.0263(10) Uani 1 1 d . . . . .
Cl5 Cl 0.9556(3) 0.32749(18) 0.02900(14) 0.0930(9) Uani 1 1 d D . . . .
C5 C 0.2875(5) 0.4290(3) 0.2099(2) 0.0274(12) Uani 1 1 d . . . . .
H5 H 0.233676 0.420145 0.180057 0.033 Uiso 1 1 calc R U . . .
N6 N 1.0503(4) 0.5986(3) 0.2998(2) 0.0275(11) Uani 1 1 d . . . . .
Cl6 Cl 1.1591(3) 0.2759(2) 0.09882(16) 0.1221(13) Uani 1 1 d D . . . .
C6 C 0.3810(5) 0.4837(3) 0.2100(2) 0.0221(11) Uani 1 1 d . . . . .
H6 H 0.393492 0.511142 0.179342 0.027 Uiso 1 1 calc R U . . .
N7 N 0.5599(4) 0.5889(3) 0.13702(18) 0.0243(10) Uani 1 1 d . . . . .
Cl9 Cl 0.8723(6) 0.7535(3) 0.48911(19) 0.0987(9) Uani 0.657(5) 1 d . . P A 1
Cl8 Cl 0.9501(8) 0.5978(5) 0.5207(3) 0.0987(9) Uani 0.657(5) 1 d . . P A 1
Cl7 Cl 1.0771(5) 0.6720(4) 0.44610(19) 0.0987(9) Uani 0.657(5) 1 d . . P A 1
Cl8A Cl 0.9418(16) 0.6185(9) 0.5308(5) 0.0987(9) Uani 0.343(5) 1 d . . P A 2
Cl7A Cl 1.0655(10) 0.6256(8) 0.4380(4) 0.0987(9) Uani 0.343(5) 1 d . . P A 2
Cl9A Cl 0.9399(11) 0.7598(7) 0.4743(4) 0.0987(9) Uani 0.343(5) 1 d . . P A 2
C7 C 0.5220(5) 0.4307(3) 0.3863(2) 0.0204(10) Uani 1 1 d . . . . .
N9 N 0.7189(5) 0.6233(4) 0.0820(2) 0.0379(13) Uani 1 1 d . . . . .
C9 C 0.6544(7) 0.3855(4) 0.4605(3) 0.0394(16) Uani 1 1 d . . . . .
H9A H 0.658329 0.330308 0.466823 0.059 Uiso 1 1 calc R U . . .
H9B H 0.587945 0.407989 0.479467 0.059 Uiso 1 1 calc R U . . .
H9C H 0.734380 0.408946 0.471965 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7380(6) 0.3974(4) 0.3750(3) 0.0347(15) Uani 1 1 d . . . . .
H8A H 0.711093 0.392128 0.338533 0.052 Uiso 1 1 calc R U . . .
H8B H 0.790616 0.353694 0.385870 0.052 Uiso 1 1 calc R U . . .
H8C H 0.785706 0.444834 0.380349 0.052 Uiso 1 1 calc R U . . .
N8 N 0.6040(5) 0.5124(3) 0.0689(2) 0.0378(13) Uani 1 1 d . . . . .
C10 C 0.3907(6) 0.3423(3) 0.4328(2) 0.0342(14) Uani 1 1 d . . . . .
H10A H 0.309654 0.323503 0.418550 0.051 Uiso 1 1 calc R U . . .
H10B H 0.388723 0.348324 0.470098 0.051 Uiso 1 1 calc R U . . .
H10C H 0.455804 0.305474 0.425412 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3165(6) 0.4716(4) 0.4086(2) 0.0309(13) Uani 1 1 d . . . . .
H11A H 0.347134 0.521330 0.397683 0.046 Uiso 1 1 calc R U . . .
H11B H 0.286064 0.476259 0.442996 0.046 Uiso 1 1 calc R U . . .
H11C H 0.248234 0.454568 0.384412 0.046 Uiso 1 1 calc R U . . .
C14 C 0.9622(5) 0.5029(3) 0.2013(2) 0.0250(12) Uani 1 1 d . . . . .
H14 H 1.042735 0.525381 0.201853 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8645(5) 0.5412(3) 0.2236(2) 0.0177(10) Uani 1 1 d . . . . .
C12 C 0.7473(4) 0.5059(3) 0.22133(19) 0.0156(10) Uani 1 1 d . . . . .
C15 C 0.9399(5) 0.4319(3) 0.1785(2) 0.0290(13) Uani 1 1 d . . . . .
H15 H 1.005902 0.406300 0.163253 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8231(5) 0.3976(3) 0.1776(2) 0.0280(13) Uani 1 1 d . . . . .
H16 H 0.809902 0.348556 0.162529 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7265(5) 0.4353(3) 0.1989(2) 0.0200(11) Uani 1 1 d . . . . .
H17 H 0.645989 0.412752 0.198023 0.024 Uiso 1 1 calc R U . . .
C19 C 0.9106(6) 0.7655(3) 0.2358(3) 0.0338(14) Uani 1 1 d . . . . .
H19A H 0.909408 0.741691 0.201779 0.051 Uiso 1 1 calc R U . . .
H19B H 0.947037 0.816809 0.234309 0.051 Uiso 1 1 calc R U . . .
H19C H 0.825194 0.769407 0.246409 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9653(5) 0.6421(3) 0.2708(2) 0.0207(11) Uani 1 1 d . . . . .
C20 C 1.0240(6) 0.7577(3) 0.3202(3) 0.0336(14) Uani 1 1 d . . . . .
H20A H 1.085755 0.797084 0.313631 0.050 Uiso 1 1 calc R U . . .
H20B H 1.061354 0.720119 0.344560 0.050 Uiso 1 1 calc R U . . .
H20C H 0.951841 0.781486 0.334682 0.050 Uiso 1 1 calc R U . . .
C21 C 1.1827(6) 0.6152(4) 0.3034(3) 0.0366(15) Uani 1 1 d . . . . .
H21A H 1.227882 0.572416 0.289116 0.055 Uiso 1 1 calc R U . . .
H21B H 1.211709 0.622519 0.339515 0.055 Uiso 1 1 calc R U . . .
H21C H 1.198105 0.661899 0.284069 0.055 Uiso 1 1 calc R U . . .
C22 C 1.0135(6) 0.5275(4) 0.3223(3) 0.0366(15) Uani 1 1 d . . . . .
H22A H 0.922416 0.525260 0.321947 0.055 Uiso 1 1 calc R U . . .
H22B H 1.049418 0.524371 0.357802 0.055 Uiso 1 1 calc R U . . .
H22C H 1.043842 0.484637 0.302467 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5638(5) 0.6698(3) 0.2121(2) 0.0179(10) Uani 1 1 d . . . . .
C24 C 0.5497(5) 0.6620(3) 0.1586(2) 0.0221(11) Uani 1 1 d . . . . .
C25 C 0.5155(5) 0.7278(4) 0.1301(2) 0.0289(12) Uani 1 1 d . . . . .
H25 H 0.503587 0.724652 0.093733 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4989(5) 0.7971(3) 0.1542(3) 0.0314(13) Uani 1 1 d . . . . .
H26 H 0.474365 0.840652 0.134214 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5172(5) 0.8040(3) 0.2065(2) 0.0287(12) Uani 1 1 d . . . . .
H27 H 0.507630 0.852199 0.222529 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5498(5) 0.7402(3) 0.2359(2) 0.0241(12) Uani 1 1 d . . . . .
H28 H 0.562569 0.744485 0.272128 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6252(5) 0.5771(4) 0.0978(2) 0.0286(12) Uani 1 1 d . . . . .
C30 C 0.4942(7) 0.4677(4) 0.0773(3) 0.0462(18) Uani 1 1 d . . . . .
H30A H 0.423599 0.502071 0.081433 0.069 Uiso 1 1 calc R U . . .
H30B H 0.509457 0.436677 0.108334 0.069 Uiso 1 1 calc R U . . .
H30C H 0.475048 0.434109 0.047717 0.069 Uiso 1 1 calc R U . . .
C31 C 0.7078(8) 0.4678(5) 0.0517(3) 0.054(2) Uani 1 1 d . . . . .
H31A H 0.691752 0.455092 0.015300 0.081 Uiso 1 1 calc R U . . .
H31B H 0.716708 0.420569 0.071860 0.081 Uiso 1 1 calc R U . . .
H31C H 0.784791 0.497784 0.056461 0.081 Uiso 1 1 calc R U . . .
C32 C 0.7384(9) 0.6362(7) 0.0280(3) 0.070(3) Uani 1 1 d . . . . .
H32A H 0.824295 0.622809 0.021489 0.105 Uiso 1 1 calc R U . . .
H32B H 0.723392 0.690227 0.019632 0.105 Uiso 1 1 calc R U . . .
H32C H 0.680469 0.604312 0.006688 0.105 Uiso 1 1 calc R U . . .
C33 C 0.7969(6) 0.6680(4) 0.1174(2) 0.0352(14) Uani 1 1 d . . . . .
H33A H 0.884409 0.660841 0.110244 0.053 Uiso 1 1 calc R U . . .
H33B H 0.784737 0.651591 0.152544 0.053 Uiso 1 1 calc R U . . .
H33C H 0.774810 0.722218 0.113474 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2293(7) 0.6327(5) 0.1084(4) 0.060(2) Uani 1 1 d . . . . .
H34A H 0.229656 0.669593 0.079644 0.072 Uiso 1 1 calc R U . . .
H34B H 0.316726 0.617491 0.117671 0.072 Uiso 1 1 calc R U . . .
C36 C 0.9233(9) 0.6604(6) 0.4689(3) 0.069(3) Uani 1 1 d . . . . .
H36 H 0.863759 0.638061 0.441779 0.083 Uiso 1 1 calc R U . A 1
C35 C 1.0035(7) 0.2611(5) 0.0772(3) 0.074(3) Uani 1 1 d D . . . .
H35A H 0.949995 0.266311 0.106373 0.089 Uiso 1 1 calc R U . . .
H35B H 0.993320 0.208536 0.063440 0.089 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 2.072(4) . ?
Pt1 Cl2 2.3022(13) . ?
Pt1 Cl1 2.3868(13) . ?
Pt1 Sb1 2.4660(4) . ?
Sb1 C12 2.106(5) . ?
Sb1 C1 2.115(5) . ?
Sb1 C23 2.117(5) . ?
N1 C7 1.356(7) . ?
N1 C2 1.421(7) . ?
C1 C6 1.394(7) . ?
C1 C2 1.405(8) . ?
N2 C7 1.330(7) . ?
N2 C9 1.467(8) . ?
N2 C8 1.467(8) . ?
C2 C3 1.410(8) . ?
N3 C7 1.343(7) . ?
N3 C11 1.456(7) . ?
N3 C10 1.459(7) . ?
Cl3 C34 1.733(9) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9500 . ?
N4 C18 1.308(7) . ?
N4 C13 1.394(7) . ?
Cl4 C34 1.789(9) . ?
C4 C5 1.386(9) . ?
C4 H4 0.9500 . ?
N5 C18 1.370(7) . ?
N5 C19 1.441(8) . ?
N5 C20 1.455(8) . ?
Cl5 C35 1.762(7) . ?
C5 C6 1.388(8) . ?
C5 H5 0.9500 . ?
N6 C18 1.373(7) . ?
N6 C22 1.442(8) . ?
N6 C21 1.450(8) . ?
Cl6 C35 1.747(7) . ?
C6 H6 0.9500 . ?
N7 C29 1.298(8) . ?
N7 C24 1.403(7) . ?
Cl9 C36 1.808(12) . ?
Cl8 C36 1.749(13) . ?
Cl7 C36 1.808(11) . ?
Cl8A C36 1.772(18) . ?
Cl7A C36 1.879(15) . ?
Cl9A C36 1.752(15) . ?
N9 C29 1.378(8) . ?
N9 C33 1.435(8) . ?
N9 C32 1.455(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N8 C29 1.370(8) . ?
N8 C30 1.445(9) . ?
N8 C31 1.457(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 C15 1.390(8) . ?
C14 C13 1.406(8) . ?
C14 H14 0.9500 . ?
C13 C12 1.401(7) . ?
C12 C17 1.377(7) . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.391(8) . ?
C23 C24 1.402(8) . ?
C24 C25 1.405(8) . ?
C25 C26 1.382(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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 Cl2 178.28(13) . . ?
N1 Pt1 Cl1 91.20(13) . . ?
Cl2 Pt1 Cl1 89.97(5) . . ?
N1 Pt1 Sb1 84.14(12) . . ?
Cl2 Pt1 Sb1 94.62(4) . . ?
Cl1 Pt1 Sb1 174.30(4) . . ?
C12 Sb1 C1 102.88(19) . . ?
C12 Sb1 C23 110.8(2) . . ?
C1 Sb1 C23 107.4(2) . . ?
C12 Sb1 Pt1 117.51(14) . . ?
C1 Sb1 Pt1 91.97(14) . . ?
C23 Sb1 Pt1 121.71(15) . . ?
C7 N1 C2 120.1(4) . . ?
C7 N1 Pt1 116.7(3) . . ?
C2 N1 Pt1 122.9(3) . . ?
C6 C1 C2 121.1(5) . . ?
C6 C1 Sb1 124.0(4) . . ?
C2 C1 Sb1 114.6(4) . . ?
C7 N2 C9 122.3(5) . . ?
C7 N2 C8 120.7(5) . . ?
C9 N2 C8 114.8(5) . . ?
C1 C2 C3 117.1(5) . . ?
C1 C2 N1 119.1(5) . . ?
C3 C2 N1 123.7(5) . . ?
C7 N3 C11 120.6(5) . . ?
C7 N3 C10 123.6(5) . . ?
C11 N3 C10 115.5(5) . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C18 N4 C13 122.5(5) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C18 N5 C19 117.4(5) . . ?
C18 N5 C20 120.7(5) . . ?
C19 N5 C20 115.3(5) . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C18 N6 C22 120.7(5) . . ?
C18 N6 C21 122.5(5) . . ?
C22 N6 C21 116.2(5) . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C29 N7 C24 121.6(5) . . ?
N2 C7 N3 118.4(5) . . ?
N2 C7 N1 120.0(5) . . ?
N3 C7 N1 121.5(5) . . ?
C29 N9 C33 122.2(5) . . ?
C29 N9 C32 122.6(6) . . ?
C33 N9 C32 114.9(6) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 N8 C30 117.9(5) . . ?
C29 N8 C31 120.7(6) . . ?
C30 N8 C31 114.2(6) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N4 C13 C12 115.5(4) . . ?
N4 C13 C14 126.2(5) . . ?
C12 C13 C14 117.9(5) . . ?
C17 C12 C13 122.1(5) . . ?
C17 C12 Sb1 125.7(4) . . ?
C13 C12 Sb1 112.2(4) . . ?
C14 C15 C16 121.4(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C12 C17 C16 119.7(5) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C18 N5 118.6(5) . . ?
N4 C18 N6 125.3(5) . . ?
N5 C18 N6 116.1(5) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 121.5(5) . . ?
C28 C23 Sb1 120.1(4) . . ?
C24 C23 Sb1 118.5(4) . . ?
C23 C24 N7 118.8(5) . . ?
C23 C24 C25 117.1(5) . . ?
N7 C24 C25 123.9(5) . . ?
C26 C25 C24 120.9(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 121.1(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.6(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C23 119.9(5) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
N7 C29 N8 119.2(6) . . ?
N7 C29 N9 126.2(6) . . ?
N8 C29 N9 114.5(5) . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 H33A 109.5 . . ?
N9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl3 C34 Cl4 112.5(5) . . ?
Cl3 C34 H34A 109.1 . . ?
Cl4 C34 H34A 109.1 . . ?
Cl3 C34 H34B 109.1 . . ?
Cl4 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
Cl9A C36 Cl8A 109.4(7) . . ?
Cl8 C36 Cl7 102.7(6) . . ?
Cl8 C36 Cl9 112.0(6) . . ?
Cl7 C36 Cl9 107.4(6) . . ?
Cl9A C36 Cl7A 106.0(7) . . ?
Cl8A C36 Cl7A 102.4(8) . . ?
Cl8 C36 H36 111.5 . . ?
Cl7 C36 H36 111.5 . . ?
Cl9 C36 H36 111.5 . . ?
Cl6 C35 Cl5 111.0(4) . . ?
Cl6 C35 H35A 109.4 . . ?
Cl5 C35 H35A 109.4 . . ?
Cl6 C35 H35B 109.4 . . ?
Cl5 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?

_refine_diff_density_max         2.075
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.126



