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

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

data_1Mg
_database_code_depnum_ccdc_archive 'CCDC 2195694'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_1Mg                 
;
PROBLEM: Large Average Ueq of Residue Including Cl2S 0.304 Check
RESPONSE:The alert is related to an incipient disorder
 affecting a CHCl3 solvent molecule 
;
# end Validation Reply Form
_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C162 H108 Mg3 N18 Sb2, 5(C H Cl3)'
_chemical_formula_sum            'C167 H113 Cl15 Mg3 N18 Sb2'
_chemical_formula_weight         3219.93
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_diffrn_ambient_temperature      219.9(2)
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'
Mg Mg 0.0486 0.0363 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.9301(8)
_cell_length_b                   20.9301(8)
_cell_length_c                   37.6852(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14297.0(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2233
_cell_measurement_temperature    219.9(2)
_cell_measurement_theta_max      24.1020
_cell_measurement_theta_min      3.0070
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4902
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 1 0.1248
5 0 -1 0.1248
-5 5 -1 0.2000
5 -5 1 0.2000
1 -1 -5 0.0648
-1 1 5 0.0648
-2 7 -1 0.1347
0 0 -1 0.0871
1 -1 5 0.1279
0 4 -5 0.1056
2 -4 5 0.1673

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10644
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.720
_diffrn_reflns_theta_max         24.720
_diffrn_reflns_theta_min         2.927
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  79.00   1.00   20.00    --   12.36  77.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3404
_reflns_number_total             5421
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2S-Cl3S \\sim C2S-Cl4S \\sim C2S-Cl2S
 with sigma of 0.02
 Cl3S-Cl4S \\sim Cl4S-Cl2S \\sim Cl2S-Cl3S
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl2S \\sim Cl3S \\sim Cl4S \\sim C2S: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl2S, Cl3S, Cl4S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl2S(0.5) Cl3S(0.5) Cl4S(0.5) C2S(0.5) H2S(0.5)
6.a Ternary CH refined with riding coordinates:
 C2S(H2S), C1S(H1S)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.666667 0.333333 0.63863(2) 0.0358(2) Uani 1 3 d S T P . .
Mg1 Mg 0.833333 0.666667 0.666667 0.0300(5) Uani 1 2 d S . P . .
N1 N 0.8245(2) 0.55263(19) 0.67661(10) 0.0320(9) Uani 1 1 d . . . . .
N2 N 0.73552(19) 0.6264(2) 0.69474(9) 0.0314(9) Uani 1 1 d . . . . .
N3 N 0.7745(2) 0.6300(2) 0.61991(9) 0.0312(9) Uani 1 1 d . . . . .
C1 C 0.7534(2) 0.4213(2) 0.66888(12) 0.0334(11) Uani 1 1 d . . . . .
C2 C 0.7726(2) 0.4929(2) 0.66025(12) 0.0335(11) Uani 1 1 d . . . . .
H2 H 0.747158 0.499764 0.641442 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8613(3) 0.5414(3) 0.70251(13) 0.0391(12) Uani 1 1 d . . . . .
H3 H 0.898357 0.582633 0.714547 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8479(3) 0.4731(3) 0.71239(13) 0.0445(13) Uani 1 1 d . . . . .
H4 H 0.875674 0.468017 0.730628 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7934(3) 0.4116(3) 0.69554(12) 0.0393(12) Uani 1 1 d . . . . .
H5 H 0.783507 0.364063 0.701943 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7292(3) 0.6246(2) 0.73096(12) 0.0356(11) Uani 1 1 d . . . . .
C7 C 0.6514(3) 0.5835(3) 0.73992(14) 0.0436(13) Uani 1 1 d . . . . .
H7 H 0.631424 0.573639 0.762950 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6128(3) 0.5620(3) 0.70941(14) 0.0430(12) Uani 1 1 d . . . . .
H8 H 0.561135 0.535082 0.707111 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6661(3) 0.5885(2) 0.68082(12) 0.0343(11) Uani 1 1 d . . . . .
C10 C 0.6485(2) 0.5745(2) 0.64469(13) 0.0357(11) Uani 1 1 d . . . . .
C11 C 0.6981(3) 0.5935(2) 0.61654(13) 0.0349(11) Uani 1 1 d . . . . .
C12 C 0.6795(3) 0.5808(3) 0.57959(13) 0.0459(13) Uani 1 1 d . . . . .
H12 H 0.631667 0.557246 0.569929 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7435(3) 0.6091(3) 0.56125(14) 0.0518(14) Uani 1 1 d . . . . .
H13 H 0.748177 0.608387 0.536467 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8034(3) 0.6405(3) 0.58659(12) 0.0370(12) Uani 1 1 d . . . . .
C15 C 0.8787(3) 0.6781(3) 0.57818(12) 0.0344(11) Uani 1 1 d . . . . .
C16 C 0.8993(3) 0.6881(3) 0.53961(14) 0.0457(13) Uani 1 1 d . . . . .
C17 C 0.8857(3) 0.7333(3) 0.51813(16) 0.0613(16) Uani 1 1 d . . . . .
H17 H 0.860073 0.755608 0.527598 0.074 Uiso 1 1 calc R U . . .
C18 C 0.9082(4) 0.7467(4) 0.48339(16) 0.077(2) Uani 1 1 d . . . . .
H18 H 0.898139 0.777673 0.469268 0.092 Uiso 1 1 calc R U . . .
C19 C 0.9457(4) 0.7143(5) 0.46965(17) 0.083(2) Uani 1 1 d . . . . .
H19 H 0.961621 0.723171 0.445921 0.100 Uiso 1 1 calc R U . . .
C20 C 0.9601(4) 0.6693(4) 0.49007(17) 0.082(2) Uani 1 1 d . . . . .
H20 H 0.986337 0.647724 0.480486 0.098 Uiso 1 1 calc R U . . .
C21 C 0.9360(4) 0.6551(4) 0.52510(15) 0.0637(17) Uani 1 1 d . . . . .
H21 H 0.944717 0.622826 0.538903 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5677(3) 0.5324(3) 0.63541(14) 0.0457(13) Uani 1 1 d . . . . .
C23 C 0.5251(4) 0.5634(5) 0.6399(2) 0.103(3) Uani 1 1 d . . . . .
H23 H 0.546761 0.612607 0.647648 0.123 Uiso 1 1 calc R U . . .
C24 C 0.4489(5) 0.5235(8) 0.6331(3) 0.147(5) Uani 1 1 d . . . . .
H24 H 0.419915 0.545628 0.637053 0.176 Uiso 1 1 calc R U . . .
C25 C 0.4178(5) 0.4550(8) 0.6213(3) 0.137(5) Uani 1 1 d . . . . .
H25 H 0.367415 0.429721 0.615321 0.164 Uiso 1 1 calc R U . . .
C26 C 0.4582(5) 0.4211(5) 0.6178(2) 0.104(3) Uani 1 1 d . . . . .
H26 H 0.435360 0.371250 0.610938 0.125 Uiso 1 1 calc R U . . .
C27 C 0.5347(4) 0.4611(3) 0.62447(18) 0.078(2) Uani 1 1 d . . . . .
H27 H 0.563110 0.438235 0.621322 0.093 Uiso 1 1 calc R U . . .
Cl2S Cl 0.4548(8) 0.6867(10) 0.5586(4) 0.519(17) Uani 0.5 1 d D U P . .
Cl3S Cl 0.5587(6) 0.8334(5) 0.5465(2) 0.234(4) Uani 0.5 1 d D U P . .
Cl4S Cl 0.5705(6) 0.7538(5) 0.6006(2) 0.269(6) Uani 0.5 1 d D U P . .
C2S C 0.5376(10) 0.7547(9) 0.5630(6) 0.195(12) Uani 0.5 1 d D U P . .
H2S H 0.565513 0.739321 0.547325 0.234 Uiso 0.5 1 calc R U P . .
Cl1S Cl 0.69260(12) 0.42207(11) 0.78201(5) 0.0962(6) Uani 1 1 d . . . . .
C1S C 0.666667 0.333333 0.7689(4) 0.086(4) Uani 1 3 d S T P . .
H1S H 0.666667 0.333331 0.742590 0.104 Uiso 1 3 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.155(5) 3_665 ?
Sb1 C1 2.155(5) . ?
Sb1 C1 2.155(5) 2_655 ?
Mg1 N1 2.330(4) . ?
Mg1 N1 2.330(4) 13_666 ?
Mg1 N2 2.072(4) . ?
Mg1 N2 2.072(4) 13_666 ?
Mg1 N3 2.065(3) . ?
Mg1 N3 2.065(3) 13_666 ?
N1 C2 1.329(6) . ?
N1 C3 1.336(6) . ?
N2 C6 1.370(6) . ?
N2 C9 1.365(6) . ?
N3 C11 1.390(6) . ?
N3 C14 1.363(6) . ?
C1 C2 1.381(6) . ?
C1 C5 1.387(6) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C3 C4 1.364(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.376(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.451(7) . ?
C6 C15 1.402(7) 13_666 ?
C7 H7 0.9400 . ?
C7 C8 1.347(7) . ?
C8 H8 0.9400 . ?
C8 C9 1.448(7) . ?
C9 C10 1.402(6) . ?
C10 C11 1.396(7) . ?
C10 C22 1.507(7) . ?
C11 C12 1.434(7) . ?
C12 H12 0.9400 . ?
C12 C13 1.353(7) . ?
C13 H13 0.9400 . ?
C13 C14 1.447(7) . ?
C14 C15 1.402(7) . ?
C15 C16 1.501(7) . ?
C16 C17 1.378(8) . ?
C16 C21 1.377(8) . ?
C17 H17 0.9400 . ?
C17 C18 1.372(8) . ?
C18 H18 0.9400 . ?
C18 C19 1.370(10) . ?
C19 H19 0.9400 . ?
C19 C20 1.362(10) . ?
C20 H20 0.9400 . ?
C20 C21 1.391(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.351(9) . ?
C22 C27 1.357(8) . ?
C23 H23 0.9400 . ?
C23 C24 1.405(11) . ?
C24 H24 0.9400 . ?
C24 C25 1.321(15) . ?
C25 H25 0.9400 . ?
C25 C26 1.356(15) . ?
C26 H26 0.9400 . ?
C26 C27 1.410(10) . ?
C27 H27 0.9400 . ?
Cl2S C2S 1.610(14) . ?
Cl3S C2S 1.602(14) . ?
Cl4S C2S 1.581(14) . ?
C2S H2S 0.9900 . ?
Cl1S C1S 1.727(4) . ?
C1S H1S 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
C1 Sb1 C1 94.62(16) 3_665 2_655 ?
C1 Sb1 C1 94.61(16) 3_665 . ?
C1 Sb1 C1 94.61(16) 2_655 . ?
N1 Mg1 N1 180.0 13_666 . ?
N2 Mg1 N1 86.81(14) 13_666 13_666 ?
N2 Mg1 N1 86.81(14) . . ?
N2 Mg1 N1 93.19(14) . 13_666 ?
N2 Mg1 N1 93.19(14) 13_666 . ?
N2 Mg1 N2 180.0 . 13_666 ?
N3 Mg1 N1 91.67(14) . . ?
N3 Mg1 N1 88.33(13) . 13_666 ?
N3 Mg1 N1 88.33(13) 13_666 . ?
N3 Mg1 N1 91.67(14) 13_666 13_666 ?
N3 Mg1 N2 89.99(14) 13_666 . ?
N3 Mg1 N2 89.99(14) . 13_666 ?
N3 Mg1 N2 90.01(14) . . ?
N3 Mg1 N2 90.01(14) 13_666 13_666 ?
N3 Mg1 N3 180.0 13_666 . ?
C2 N1 Mg1 119.9(3) . . ?
C2 N1 C3 116.4(4) . . ?
C3 N1 Mg1 122.7(3) . . ?
C6 N2 Mg1 125.6(3) . . ?
C9 N2 Mg1 126.0(3) . . ?
C9 N2 C6 107.9(4) . . ?
C11 N3 Mg1 126.2(3) . . ?
C14 N3 Mg1 126.3(3) . . ?
C14 N3 C11 107.5(4) . . ?
C2 C1 Sb1 117.8(3) . . ?
C2 C1 C5 117.5(4) . . ?
C5 C1 Sb1 124.7(4) . . ?
N1 C2 C1 124.7(4) . . ?
N1 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
N1 C3 H3 118.3 . . ?
N1 C3 C4 123.4(5) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C1 C5 H5 120.8 . . ?
C4 C5 C1 118.4(4) . . ?
C4 C5 H5 120.8 . . ?
N2 C6 C7 108.2(4) . . ?
N2 C6 C15 125.8(4) . 13_666 ?
C15 C6 C7 126.0(4) 13_666 . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 107.9(4) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 126.6 . . ?
C7 C8 C9 106.8(4) . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 109.2(4) . . ?
N2 C9 C10 125.9(4) . . ?
C10 C9 C8 124.8(4) . . ?
C9 C10 C22 116.6(4) . . ?
C11 C10 C9 126.8(4) . . ?
C11 C10 C22 116.6(4) . . ?
N3 C11 C10 125.0(4) . . ?
N3 C11 C12 108.8(4) . . ?
C10 C11 C12 126.2(4) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 C11 107.2(4) . . ?
C13 C12 H12 126.4 . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.8(4) . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C13 108.7(4) . . ?
N3 C14 C15 125.7(4) . . ?
C15 C14 C13 125.6(5) . . ?
C6 C15 C16 116.2(4) 13_666 . ?
C14 C15 C6 126.4(4) . 13_666 ?
C14 C15 C16 117.5(4) . . ?
C17 C16 C15 121.5(5) . . ?
C21 C16 C15 120.5(5) . . ?
C21 C16 C17 118.0(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(6) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(7) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.2(6) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C10 120.6(5) . . ?
C23 C22 C27 118.0(6) . . ?
C27 C22 C10 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(9) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(10) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(9) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(9) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 120.7(8) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
Cl2S C2S H2S 101.5 . . ?
Cl3S C2S Cl2S 119.4(13) . . ?
Cl3S C2S H2S 101.5 . . ?
Cl4S C2S Cl2S 111.4(12) . . ?
Cl4S C2S Cl3S 117.5(12) . . ?
Cl4S C2S H2S 101.5 . . ?
Cl1S C1S Cl1S 112.1(4) . 2_655 ?
Cl1S C1S Cl1S 112.1(4) 3_665 . ?
Cl1S C1S Cl1S 112.1(4) 3_665 2_655 ?
Cl1S C1S H1S 106.7 3_665 . ?
Cl1S C1S H1S 106.7 2_655 . ?
Cl1S C1S H1S 106.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C1 C2 N1 179.5(3) . . . . ?
Sb1 C1 C5 C4 179.3(4) . . . . ?
Mg1 N1 C2 C1 -167.4(4) . . . . ?
Mg1 N1 C3 C4 169.0(4) . . . . ?
Mg1 N2 C6 C7 -172.4(3) . . . . ?
Mg1 N2 C6 C15 5.7(6) . . . 13_666 ?
Mg1 N2 C9 C8 173.0(3) . . . . ?
Mg1 N2 C9 C10 -4.7(7) . . . . ?
Mg1 N3 C11 C10 -1.3(6) . . . . ?
Mg1 N3 C11 C12 177.2(3) . . . . ?
Mg1 N3 C14 C13 -177.4(3) . . . . ?
Mg1 N3 C14 C15 0.3(7) . . . . ?
N1 C3 C4 C5 -0.7(8) . . . . ?
N2 C6 C7 C8 -0.5(5) . . . . ?
N2 C9 C10 C11 3.0(8) . . . . ?
N2 C9 C10 C22 -179.0(4) . . . . ?
N3 C11 C12 C13 0.1(6) . . . . ?
N3 C14 C15 C6 2.8(8) . . . 13_666 ?
N3 C14 C15 C16 -175.9(4) . . . . ?
C2 N1 C3 C4 -0.1(7) . . . . ?
C2 C1 C5 C4 1.9(7) . . . . ?
C3 N1 C2 C1 2.0(7) . . . . ?
C3 C4 C5 C1 -0.2(8) . . . . ?
C5 C1 C2 N1 -2.9(7) . . . . ?
C6 N2 C9 C8 0.8(5) . . . . ?
C6 N2 C9 C10 -176.9(4) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C6 C15 C16 C17 -110.9(6) 13_666 . . . ?
C6 C15 C16 C21 65.8(7) 13_666 . . . ?
C7 C8 C9 N2 -1.1(6) . . . . ?
C7 C8 C9 C10 176.6(5) . . . . ?
C8 C9 C10 C11 -174.3(5) . . . . ?
C8 C9 C10 C22 3.7(7) . . . . ?
C9 N2 C6 C7 -0.2(5) . . . . ?
C9 N2 C6 C15 177.9(4) . . . 13_666 ?
C9 C10 C11 N3 0.3(8) . . . . ?
C9 C10 C11 C12 -178.0(5) . . . . ?
C9 C10 C22 C23 68.5(7) . . . . ?
C9 C10 C22 C27 -107.4(6) . . . . ?
C10 C11 C12 C13 178.6(5) . . . . ?
C10 C22 C23 C24 -176.6(8) . . . . ?
C10 C22 C27 C26 176.4(6) . . . . ?
C11 N3 C14 C13 -0.6(5) . . . . ?
C11 N3 C14 C15 177.2(4) . . . . ?
C11 C10 C22 C23 -113.3(7) . . . . ?
C11 C10 C22 C27 70.8(7) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 N3 0.6(6) . . . . ?
C12 C13 C14 C15 -177.1(5) . . . . ?
C13 C14 C15 C6 -179.8(5) . . . 13_666 ?
C13 C14 C15 C16 1.4(7) . . . . ?
C14 N3 C11 C10 -178.2(4) . . . . ?
C14 N3 C11 C12 0.3(5) . . . . ?
C14 C15 C16 C17 68.0(6) . . . . ?
C14 C15 C16 C21 -115.3(6) . . . . ?
C15 C6 C7 C8 -178.6(5) 13_666 . . . ?
C15 C16 C17 C18 175.9(6) . . . . ?
C15 C16 C21 C20 -174.9(6) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
C17 C16 C21 C20 1.9(9) . . . . ?
C17 C18 C19 C20 0.2(12) . . . . ?
C18 C19 C20 C21 0.8(12) . . . . ?
C19 C20 C21 C16 -1.9(11) . . . . ?
C21 C16 C17 C18 -0.9(9) . . . . ?
C22 C10 C11 N3 -177.7(4) . . . . ?
C22 C10 C11 C12 4.0(7) . . . . ?
C22 C23 C24 C25 -1.8(17) . . . . ?
C23 C22 C27 C26 0.4(10) . . . . ?
C23 C24 C25 C26 4.3(19) . . . . ?
C24 C25 C26 C27 -4.4(16) . . . . ?
C25 C26 C27 C22 2.0(12) . . . . ?
C27 C22 C23 C24 -0.6(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 537 electrons were found in a volume of 3105 cubic angstroms in 2 voids per unit cell. 
This is consistent with roughly 3 CHCl3 molecules per Formula Unit which account for 522 electrons (9 CHCl3 molecules per unit cell). 
The crystals were observed to lose solvent very quickly during the preparation of the sample, and therefore the exact amount of CHCl3 is expected to vary among crystals due to partial loss of CHCl3
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 168.6 25.7 '0.5 CHCl3'
2 -0.951 -0.325 0.167 865.9 152.8 '2.5 CHCl3'
3 -0.741 -0.464 0.833 865.9 152.8 '2.5 CHCl3'
4 0.495 -0.504 0.500 865.9 152.8 '2.5 CHCl3'
5 0.333 0.667 0.667 168.6 25.7 '0.5 CHCl3'
6 0.667 0.333 0.333 168.6 25.7 '0.5 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

####################################################################### 
# 
# 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_2Mg
_database_code_depnum_ccdc_archive 'CCDC 2195697'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C162 H108 Bi2 Mg3 N18, 2(C1 H1 Cl3)'
_chemical_formula_sum            'C164 H110 Bi2 Cl6 Mg3 N18'
_chemical_formula_weight         3036.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168 H114 Bi2 Cl18 Mg3 N18'
_chemical_oxdiff_usercomment     'purple block'
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'
Bi Bi -4.1077 10.2566 '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'
Mg Mg 0.0486 0.0363 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.9744(6)
_cell_length_b                   20.9744(6)
_cell_length_c                   37.5959(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14323.5(10)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    219.9(4)
_cell_measurement_theta_max      25.4470
_cell_measurement_theta_min      2.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -5 0.1234
2 -2 5 0.1287
-25 12 28 0.0689
4 -5 0 0.1236
-5 -1 -1 0.1252
-4 5 0 0.0636
-2 2 -5 0.0886
-1 1 5 0.0664
2 -21 31 0.1411
5 1 1 0.1972
0 -22 -28 0.1352

_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.187
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9993 -0.9983 -5.0019 -0.0639 -0.0735 -0.0308
2.0017 -2.0011 4.9977 0.1200 -0.0182 -0.0163
-25.0034 12.0014 28.0042 0.1415 0.6176 0.7711
4.0021 -5.0000 -0.0055 0.0860 -0.1519 -0.0402
-4.9988 -1.0028 -0.9993 -0.0423 -0.0344 0.2112
-4.0021 5.0000 0.0055 -0.0860 0.1519 0.0402
-2.0017 2.0011 -4.9977 -0.1200 0.0182 0.0163
-0.9993 0.9983 5.0019 0.0639 0.0735 0.0308
2.0174 -21.0149 30.9822 0.7637 -0.3601 0.4923
4.9988 1.0028 0.9993 0.0423 0.0344 -0.2112
0.0013 -22.0033 -28.0032 -0.2142 -0.8947 0.4134

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11221
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  36.00   1.00   30.00    --   12.36 -57.00 -30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074238000
_diffrn_orient_matrix_UB_12      -0.0112820000
_diffrn_orient_matrix_UB_13      0.0165151000
_diffrn_orient_matrix_UB_21      -0.0008081000
_diffrn_orient_matrix_UB_22      0.0297275000
_diffrn_orient_matrix_UB_23      0.0085926000
_diffrn_orient_matrix_UB_31      -0.0383181000
_diffrn_orient_matrix_UB_32      -0.0226427000
_diffrn_orient_matrix_UB_33      0.0030254000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4984
_reflns_number_total             6058
_reflns_odcompleteness_completeness 92.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1S(H1S)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.333333 0.666667 0.46799(2) 0.03664(9) Uani 1 3 d S T P . .
Mg1 Mg 0.500000 0.500000 0.500000 0.0297(3) Uani 1 2 d S . P . .
N1 N 0.39493(13) 0.50814(13) 0.50992(6) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.55741(14) 0.59762(13) 0.52794(6) 0.0329(6) Uani 1 1 d . . . . .
N3 N 0.47746(14) 0.44082(13) 0.54687(6) 0.0324(6) Uani 1 1 d . . . . .
C1 C 0.33340(16) 0.57732(16) 0.50040(8) 0.0341(7) Uani 1 1 d . . . . .
C2 C 0.38679(16) 0.55919(16) 0.49285(8) 0.0339(7) Uani 1 1 d . . . . .
H2 H 0.419834 0.584802 0.474289 0.041 Uiso 1 1 calc R U . . .
C3 C 0.34726(17) 0.47229(18) 0.53595(9) 0.0411(8) Uani 1 1 d . . . . .
H3 H 0.351884 0.436083 0.548537 0.049 Uiso 1 1 calc R U . . .
C4 C 0.29166(18) 0.4855(2) 0.54535(9) 0.0463(9) Uani 1 1 d . . . . .
H4 H 0.258877 0.458404 0.563748 0.056 Uiso 1 1 calc R U . . .
C5 C 0.28442(18) 0.53889(18) 0.52755(8) 0.0406(8) Uani 1 1 d . . . . .
H5 H 0.246974 0.549068 0.533689 0.049 Uiso 1 1 calc R U . . .
C6 C 0.43789(17) 0.36562(17) 0.55020(8) 0.0355(7) Uani 1 1 d . . . . .
C7 C 0.4321(2) 0.34760(19) 0.58741(8) 0.0481(9) Uani 1 1 d . . . . .
H7 H 0.407897 0.299984 0.597203 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4672(2) 0.4107(2) 0.60553(9) 0.0493(9) Uani 1 1 d . . . . .
H8 H 0.472481 0.415454 0.630375 0.059 Uiso 1 1 calc R U . . .
C9 C 0.49552(17) 0.46992(18) 0.58023(8) 0.0367(7) Uani 1 1 d . . . . .
C10 C 0.53416(17) 0.54529(18) 0.58867(8) 0.0365(7) Uani 1 1 d . . . . .
C11 C 0.5442(2) 0.56632(19) 0.62736(8) 0.0444(8) Uani 1 1 d . . . . .
C12 C 0.4844(2) 0.5519(2) 0.64820(10) 0.0618(11) Uani 1 1 d . . . . .
H12 H 0.436738 0.526074 0.638569 0.074 Uiso 1 1 calc R U . . .
C13 C 0.4942(3) 0.5751(3) 0.68303(10) 0.0775(14) Uani 1 1 d . . . . .
H13 H 0.453212 0.565009 0.697138 0.093 Uiso 1 1 calc R U . . .
C14 C 0.5634(3) 0.6127(3) 0.69713(11) 0.0878(16) Uani 1 1 d . . . . .
H14 H 0.569990 0.629455 0.720759 0.105 Uiso 1 1 calc R U . . .
C15 C 0.6227(3) 0.6260(3) 0.67721(11) 0.0867(15) Uani 1 1 d . . . . .
H15 H 0.670183 0.650691 0.687145 0.104 Uiso 1 1 calc R U . . .
C16 C 0.6127(2) 0.6026(2) 0.64183(9) 0.0644(11) Uani 1 1 d . . . . .
H16 H 0.653797 0.612109 0.627909 0.077 Uiso 1 1 calc R U . . .
C17 C 0.56237(17) 0.60431(17) 0.56429(8) 0.0365(7) Uani 1 1 d . . . . .
C18 C 0.59852(19) 0.68109(19) 0.57342(9) 0.0443(8) Uani 1 1 d . . . . .
H18 H 0.608300 0.700914 0.596515 0.053 Uiso 1 1 calc R U . . .
C19 C 0.61574(19) 0.71922(18) 0.54289(9) 0.0433(8) Uani 1 1 d . . . . .
H19 H 0.640489 0.770747 0.540664 0.052 Uiso 1 1 calc R U . . .
C20 C 0.58941(17) 0.66684(16) 0.51417(8) 0.0337(7) Uani 1 1 d . . . . .
C21 C 0.59320(17) 0.68497(17) 0.47781(8) 0.0357(7) Uani 1 1 d . . . . .
C22 C 0.6321(2) 0.76469(18) 0.46885(9) 0.0470(9) Uani 1 1 d . . . . .
C23 C 0.5940(3) 0.7985(2) 0.45793(11) 0.0754(14) Uani 1 1 d . . . . .
H23 H 0.542766 0.770376 0.454721 0.091 Uiso 1 1 calc R U . . .
C24 C 0.6303(5) 0.8739(3) 0.45150(15) 0.110(2) Uani 1 1 d . . . . .
H24 H 0.602988 0.896207 0.444516 0.132 Uiso 1 1 calc R U . . .
C25 C 0.7021(6) 0.9146(3) 0.45501(18) 0.137(3) Uani 1 1 d . . . . .
H25 H 0.726408 0.965096 0.449458 0.164 Uiso 1 1 calc R U . . .
C26 C 0.7398(4) 0.8830(3) 0.46661(19) 0.146(3) Uani 1 1 d . . . . .
H26 H 0.790824 0.912256 0.470272 0.176 Uiso 1 1 calc R U . . .
C27 C 0.7054(3) 0.8077(3) 0.47342(14) 0.0967(17) Uani 1 1 d . . . . .
H27 H 0.733409 0.786786 0.481242 0.116 Uiso 1 1 calc R U . . .
Cl1S Cl 0.39633(8) 0.64103(8) 0.61441(4) 0.1004(4) Uani 1 1 d . . . . .
C1S C 0.333333 0.666667 0.6009(2) 0.084(2) Uani 1 3 d S T P . .
H1S H 0.333332 0.666667 0.574550 0.100 Uiso 1 3 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 C1 2.236(3) 3_565 ?
Bi1 C1 2.236(3) 2_665 ?
Bi1 C1 2.236(3) . ?
Mg1 N1 2.324(2) 10_666 ?
Mg1 N1 2.324(2) . ?
Mg1 N2 2.069(2) . ?
Mg1 N2 2.069(2) 10_666 ?
Mg1 N3 2.069(2) 10_666 ?
Mg1 N3 2.069(2) . ?
N1 C2 1.330(4) . ?
N1 C3 1.331(4) . ?
N2 C17 1.372(4) . ?
N2 C20 1.361(4) . ?
N3 C6 1.372(4) . ?
N3 C9 1.363(4) . ?
C1 C2 1.380(4) . ?
C1 C5 1.385(4) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.438(4) . ?
C6 C21 1.403(4) 10_666 ?
C7 H7 0.9400 . ?
C7 C8 1.335(5) . ?
C8 H8 0.9400 . ?
C8 C9 1.436(4) . ?
C9 C10 1.405(4) . ?
C10 C11 1.504(4) . ?
C10 C17 1.411(4) . ?
C11 C12 1.378(5) . ?
C11 C16 1.359(5) . ?
C12 H12 0.9400 . ?
C12 C13 1.376(5) . ?
C13 H13 0.9400 . ?
C13 C14 1.366(7) . ?
C14 H14 0.9400 . ?
C14 C15 1.356(7) . ?
C15 H15 0.9400 . ?
C15 C16 1.396(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.437(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.341(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.439(4) . ?
C20 C21 1.411(4) . ?
C21 C22 1.487(4) . ?
C22 C23 1.368(5) . ?
C22 C27 1.350(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.393(7) . ?
C24 H24 0.9400 . ?
C24 C25 1.314(10) . ?
C25 H25 0.9400 . ?
C25 C26 1.334(10) . ?
C26 H26 0.9400 . ?
C26 C27 1.393(8) . ?
C27 H27 0.9400 . ?
Cl1S C1S 1.733(3) . ?
C1S H1S 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
C1 Bi1 C1 93.13(10) 3_565 2_665 ?
C1 Bi1 C1 93.12(11) 3_565 . ?
C1 Bi1 C1 93.12(10) 2_665 . ?
N1 Mg1 N1 180.0 . 10_666 ?
N2 Mg1 N1 92.87(9) . 10_666 ?
N2 Mg1 N1 87.13(9) . . ?
N2 Mg1 N1 92.87(9) 10_666 . ?
N2 Mg1 N1 87.13(9) 10_666 10_666 ?
N2 Mg1 N2 180.00(11) 10_666 . ?
N2 Mg1 N3 89.62(10) . 10_666 ?
N2 Mg1 N3 90.38(9) . . ?
N2 Mg1 N3 90.38(9) 10_666 10_666 ?
N2 Mg1 N3 89.62(10) 10_666 . ?
N3 Mg1 N1 88.09(9) . . ?
N3 Mg1 N1 91.90(9) 10_666 . ?
N3 Mg1 N1 91.90(9) . 10_666 ?
N3 Mg1 N1 88.10(9) 10_666 10_666 ?
N3 Mg1 N3 180.0 10_666 . ?
C2 N1 Mg1 119.32(19) . . ?
C2 N1 C3 116.6(3) . . ?
C3 N1 Mg1 123.3(2) . . ?
C17 N2 Mg1 125.7(2) . . ?
C20 N2 Mg1 126.5(2) . . ?
C20 N2 C17 107.3(2) . . ?
C6 N3 Mg1 126.4(2) . . ?
C9 N3 Mg1 125.9(2) . . ?
C9 N3 C6 107.7(2) . . ?
C2 C1 Bi1 117.3(2) . . ?
C2 C1 C5 117.3(3) . . ?
C5 C1 Bi1 125.3(2) . . ?
N1 C2 C1 124.8(3) . . ?
N1 C2 H2 117.6 . . ?
C1 C2 H2 117.6 . . ?
N1 C3 H3 118.3 . . ?
N1 C3 C4 123.3(3) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C1 C5 H5 120.6 . . ?
C4 C5 C1 118.7(3) . . ?
C4 C5 H5 120.6 . . ?
N3 C6 C7 108.3(3) . . ?
N3 C6 C21 125.9(3) . 10_666 ?
C21 C6 C7 125.8(3) 10_666 . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 126.2 . . ?
C7 C8 C9 107.7(3) . . ?
C9 C8 H8 126.2 . . ?
N3 C9 C8 108.7(3) . . ?
N3 C9 C10 125.9(3) . . ?
C10 C9 C8 125.5(3) . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 C17 126.4(3) . . ?
C17 C10 C11 115.8(3) . . ?
C12 C11 C10 120.4(3) . . ?
C16 C11 C10 120.4(3) . . ?
C16 C11 C12 119.1(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.6(4) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N2 C17 C10 125.5(3) . . ?
N2 C17 C18 108.8(3) . . ?
C10 C17 C18 125.7(3) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 C17 107.3(3) . . ?
C19 C18 H18 126.3 . . ?
C18 C19 H19 126.2 . . ?
C18 C19 C20 107.5(3) . . ?
C20 C19 H19 126.2 . . ?
N2 C20 C19 109.0(3) . . ?
N2 C20 C21 126.0(3) . . ?
C21 C20 C19 125.0(3) . . ?
C6 C21 C20 125.5(3) 10_666 . ?
C6 C21 C22 117.8(3) 10_666 . ?
C20 C21 C22 116.6(3) . . ?
C23 C22 C21 121.1(4) . . ?
C27 C22 C21 121.6(4) . . ?
C27 C22 C23 117.2(4) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(6) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(7) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C26 120.4(6) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
Cl1S C1S Cl1S 111.8(3) 2_665 3_565 ?
Cl1S C1S Cl1S 111.8(3) 2_665 . ?
Cl1S C1S Cl1S 111.8(3) 3_565 . ?
Cl1S C1S H1S 107.1 2_665 . ?
Cl1S C1S H1S 107.1 . . ?
Cl1S C1S H1S 107.1 3_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 C1 C2 N1 179.1(2) . . . . ?
Bi1 C1 C5 C4 -179.6(2) . . . . ?
Mg1 N1 C2 C1 -169.3(2) . . . . ?
Mg1 N1 C3 C4 169.6(3) . . . . ?
Mg1 N2 C17 C10 5.5(4) . . . . ?
Mg1 N2 C17 C18 -172.4(2) . . . . ?
Mg1 N2 C20 C19 173.0(2) . . . . ?
Mg1 N2 C20 C21 -4.1(4) . . . . ?
Mg1 N3 C6 C7 -177.0(2) . . . . ?
Mg1 N3 C6 C21 1.5(4) . . . 10_666 ?
Mg1 N3 C9 C8 177.3(2) . . . . ?
Mg1 N3 C9 C10 -1.6(4) . . . . ?
N1 C3 C4 C5 -0.8(5) . . . . ?
N2 C17 C18 C19 -1.0(4) . . . . ?
N2 C20 C21 C6 2.5(5) . . . 10_666 ?
N2 C20 C21 C22 -179.1(3) . . . . ?
N3 C6 C7 C8 0.2(4) . . . . ?
N3 C9 C10 C11 175.9(3) . . . . ?
N3 C9 C10 C17 -1.2(5) . . . . ?
C2 N1 C3 C4 0.3(5) . . . . ?
C2 C1 C5 C4 0.1(5) . . . . ?
C3 N1 C2 C1 0.4(4) . . . . ?
C3 C4 C5 C1 0.5(5) . . . . ?
C5 C1 C2 N1 -0.6(5) . . . . ?
C6 N3 C9 C8 0.9(3) . . . . ?
C6 N3 C9 C10 -177.9(3) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C6 C21 C22 C23 71.1(4) 10_666 . . . ?
C6 C21 C22 C27 -113.5(4) 10_666 . . . ?
C7 C8 C9 N3 -0.8(4) . . . . ?
C7 C8 C9 C10 178.0(3) . . . . ?
C8 C9 C10 C11 -2.8(5) . . . . ?
C8 C9 C10 C17 -179.9(3) . . . . ?
C9 N3 C6 C7 -0.7(3) . . . . ?
C9 N3 C6 C21 177.8(3) . . . 10_666 ?
C9 C10 C11 C12 -66.5(4) . . . . ?
C9 C10 C11 C16 116.3(4) . . . . ?
C9 C10 C17 N2 -0.9(5) . . . . ?
C9 C10 C17 C18 176.7(3) . . . . ?
C10 C11 C12 C13 -176.1(4) . . . . ?
C10 C11 C16 C15 176.3(4) . . . . ?
C10 C17 C18 C19 -178.9(3) . . . . ?
C11 C10 C17 N2 -178.1(3) . . . . ?
C11 C10 C17 C18 -0.6(5) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C12 C11 C16 C15 -0.9(6) . . . . ?
C12 C13 C14 C15 -1.5(8) . . . . ?
C13 C14 C15 C16 1.7(8) . . . . ?
C14 C15 C16 C11 -0.5(7) . . . . ?
C16 C11 C12 C13 1.1(6) . . . . ?
C17 N2 C20 C19 0.2(3) . . . . ?
C17 N2 C20 C21 -176.9(3) . . . . ?
C17 C10 C11 C12 111.0(4) . . . . ?
C17 C10 C11 C16 -66.2(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 N2 -0.8(4) . . . . ?
C18 C19 C20 C21 176.3(3) . . . . ?
C19 C20 C21 C6 -174.1(3) . . . 10_666 ?
C19 C20 C21 C22 4.3(5) . . . . ?
C20 N2 C17 C10 178.4(3) . . . . ?
C20 N2 C17 C18 0.5(3) . . . . ?
C20 C21 C22 C23 -107.5(4) . . . . ?
C20 C21 C22 C27 67.9(5) . . . . ?
C21 C6 C7 C8 -178.4(3) 10_666 . . . ?
C21 C22 C23 C24 176.4(4) . . . . ?
C21 C22 C27 C26 -176.6(5) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C23 C22 C27 C26 -0.9(8) . . . . ?
C23 C24 C25 C26 -3.2(11) . . . . ?
C24 C25 C26 C27 3.0(12) . . . . ?
C25 C26 C27 C22 -0.9(11) . . . . ?
C27 C22 C23 C24 0.7(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1114 electrons were found in a volume of 5596 cubic angstroms in 1 void per unit cell. 
The crystallization solvent was CHCl3/hexane, and this is consistent with the presence of roughly 6 CHCl3 per formula unit (i.e . roughly 1 CHCl3 per asymmetric unit; 18 CHCl3 per unit cell) which account for 1044 electrons per unit cell. 
The crystals were observed to lose solvent very quickly during the preparation of the sample, and therefore the exact amount of CHCl3 is expected to vary among crystals due to partial loss of CHCl3
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.350 -0.456 0.717 5595.7 1113.5 '18 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.868
####################################################################### 
# 
# 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_1Zn-closed
_database_code_depnum_ccdc_archive 'CCDC 2195695'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C147 H96 N15 Sb Zn3, 2(C H Cl3)'
_chemical_formula_sum            'C149 H98 Cl6 N15 Sb Zn3'
_chemical_formula_weight         2628.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4042(3)
_cell_length_b                   21.6415(7)
_cell_length_c                   24.8568(8)
_cell_angle_alpha                92.283(3)
_cell_angle_beta                 99.219(2)
_cell_angle_gamma                94.883(2)
_cell_volume                     7081.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13115
_cell_measurement_temperature    179.9(7)
_cell_measurement_theta_max      24.9740
_cell_measurement_theta_min      2.8160
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 -5 0.1367
1 3 5 0.1682
-2 -3 -5 0.1739
-5 1 1 0.1520
-1 3 5 0.1367
0 4 -5 0.0106
0 -4 5 0.0856
5 -1 -1 0.1920

_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57165
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.546
_diffrn_ambient_temperature      179.9(7)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   1.00   25.00    --  -10.64 -99.00  60.00   26
  2  ω     -8.00  29.00   1.00   25.00    --  -10.64 -99.00 150.00   37
  3  ω    -12.00  85.00   1.00   25.00    --   12.51  37.00   0.00   97
  4  ω    -11.00  53.00   1.00   25.00    --   12.51 -99.00  90.00   64
  5  ω    -27.00  93.00   1.00   25.00    --   12.51  19.00 -90.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17846
_reflns_number_total             25014
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         25014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+9.4606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1705
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C23(H23), C24(H24), C28(H28),
  C29(H29), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C62(H62), C63(H63), C67(H67), C68(H68), C72(H72), C73(H73), C74(H74),
  C75(H75), C76(H76), C78(H78), C79(H79), C83(H83), C84(H84), C87(H87),
 C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94), C95(H95), C96(H96),
  C97(H97), C99(H99), C100(H100), C101(H101), C102(H102), C103(H103),
 C105(H105), C106(H106), C110(H110), C111(H111), C112(H112), C113(H113),
 C114(H114), C116(H116), C117(H117), C121(H121), C122(H122), C123(H123),
 C124(H124), C125(H125), C127(H127), C128(H128), C132(H132), C133(H133),
 C137(H137), C138(H138), C139(H139), C140(H140), C141(H141), C143(H143),
 C144(H144), C145(H145), C146(H146), C147(H147)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.34597(2) 0.24733(2) 0.67315(2) 0.03174(10) Uani 1 1 d . . . . .
Zn1 Zn 0.39631(4) -0.02286(2) 0.69773(2) 0.02895(13) Uani 1 1 d . . . . .
N1 N 0.3417(3) 0.06053(17) 0.73180(16) 0.0301(9) Uani 1 1 d . . . . .
C1 C 0.2651(4) 0.0557(2) 0.7599(2) 0.0388(12) Uani 1 1 d . . . . .
H1 H 0.250520 0.017513 0.775920 0.047 Uiso 1 1 calc R U . . .
Zn2 Zn 0.11770(4) 0.35325(2) 0.47549(2) 0.02912(13) Uani 1 1 d . . . . .
N2 N 0.1325(3) 0.27318(18) 0.52619(16) 0.0310(9) Uani 1 1 d . . . . .
C2 C 0.2061(4) 0.1035(2) 0.7669(2) 0.0464(14) Uani 1 1 d . . . . .
H2 H 0.152091 0.098479 0.787296 0.056 Uiso 1 1 calc R U . . .
Zn3 Zn 0.27980(4) 0.35747(2) 0.89620(2) 0.02828(13) Uani 1 1 d . . . . .
N3 N 0.2530(3) 0.35293(18) 0.80849(17) 0.0335(9) Uani 1 1 d . . . . .
C3 C 0.2275(4) 0.1591(2) 0.7433(2) 0.0425(13) Uani 1 1 d . . . . .
H3 H 0.187112 0.192548 0.746979 0.051 Uiso 1 1 calc R U . . .
N4 N 0.4910(3) -0.05782(17) 0.76031(16) 0.0302(9) Uani 1 1 d . . . . .
C4 C 0.3073(3) 0.1658(2) 0.7146(2) 0.0312(10) Uani 1 1 d . . . . .
N5 N 0.5217(3) 0.01561(17) 0.66828(16) 0.0319(9) Uani 1 1 d . . . . .
C5 C 0.3627(3) 0.1146(2) 0.71018(19) 0.0290(10) Uani 1 1 d . . . . .
H5 H 0.418351 0.118509 0.690804 0.035 Uiso 1 1 calc R U . . .
N6 N 0.3093(3) -0.00975(18) 0.62325(16) 0.0337(9) Uani 1 1 d . . . . .
C6 C 0.2215(3) 0.2305(2) 0.60629(19) 0.0307(10) Uani 1 1 d . . . . .
C7 C 0.1591(4) 0.1759(2) 0.5947(2) 0.0444(13) Uani 1 1 d . . . . .
H7 H 0.167180 0.142335 0.618064 0.053 Uiso 1 1 calc R U . . .
N7 N 0.1805(3) 0.41931(17) 0.53652(16) 0.0305(9) Uani 1 1 d . . . . .
N8 N 0.2603(3) 0.35291(17) 0.45311(16) 0.0309(9) Uani 1 1 d . . . . .
C8 C 0.0850(4) 0.1705(3) 0.5489(3) 0.0540(15) Uani 1 1 d . . . . .
H8 H 0.042902 0.132742 0.539993 0.065 Uiso 1 1 calc R U . . .
C9 C 0.0722(4) 0.2198(2) 0.5162(2) 0.0431(13) Uani 1 1 d . . . . .
H9 H 0.019172 0.216108 0.485613 0.052 Uiso 1 1 calc R U . . .
N9 N 0.0541(3) 0.31203(17) 0.40030(16) 0.0309(9) Uani 1 1 d . . . . .
C10 C 0.2058(3) 0.2765(2) 0.56966(19) 0.0314(10) Uani 1 1 d . . . . .
H10 H 0.250843 0.313350 0.575905 0.038 Uiso 1 1 calc R U . . .
N10 N -0.0253(3) 0.37588(18) 0.48533(16) 0.0317(9) Uani 1 1 d . . . . .
N11 N 0.4273(3) 0.33469(17) 0.91108(16) 0.0295(9) Uani 1 1 d . . . . .
C11 C 0.2908(3) 0.3125(2) 0.7769(2) 0.0324(11) Uani 1 1 d . . . . .
H11 H 0.332852 0.283506 0.794348 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2727(3) 0.3101(2) 0.7204(2) 0.0345(11) Uani 1 1 d . . . . .
N12 N 0.2331(3) 0.26670(17) 0.90843(16) 0.0294(9) Uani 1 1 d . . . . .
C13 C 0.2124(4) 0.3534(3) 0.6959(2) 0.0496(14) Uani 1 1 d . . . . .
H13 H 0.197997 0.353890 0.657264 0.059 Uiso 1 1 calc R U . . .
N13 N 0.1381(3) 0.38110(17) 0.90800(17) 0.0316(9) Uani 1 1 d . . . . .
C14 C 0.1731(5) 0.3959(3) 0.7280(2) 0.0575(16) Uani 1 1 d . . . . .
H14 H 0.131672 0.425848 0.711628 0.069 Uiso 1 1 calc R U . . .
N14 N 0.3325(3) 0.45002(17) 0.90921(16) 0.0316(9) Uani 1 1 d . . . . .
N15 N 0.2785(3) -0.08319(17) 0.71442(16) 0.0302(9) Uani 1 1 d . . . . .
C15 C 0.1947(4) 0.3941(2) 0.7833(2) 0.0469(14) Uani 1 1 d . . . . .
H15 H 0.167389 0.423343 0.804998 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1453(3) -0.0589(2) 0.6406(2) 0.0323(11) Uani 1 1 d . . . . .
C17 C 0.1799(3) -0.0848(2) 0.69027(19) 0.0311(10) Uani 1 1 d . . . . .
C18 C 0.1160(4) -0.1180(2) 0.7228(2) 0.0368(11) Uani 1 1 d . . . . .
H18 H 0.044018 -0.124692 0.715388 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1771(4) -0.1378(2) 0.7655(2) 0.0373(12) Uani 1 1 d . . . . .
H19 H 0.156452 -0.161849 0.793678 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2793(3) -0.1160(2) 0.7609(2) 0.0311(10) Uani 1 1 d . . . . .
C21 C 0.3652(3) -0.1259(2) 0.7984(2) 0.0312(10) Uani 1 1 d . . . . .
C22 C 0.4643(3) -0.0986(2) 0.7973(2) 0.0300(10) Uani 1 1 d . . . . .
C23 C 0.5518(3) -0.1095(2) 0.8357(2) 0.0347(11) Uani 1 1 d . . . . .
H23 H 0.553290 -0.136420 0.865027 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6317(4) -0.0745(2) 0.8227(2) 0.0361(11) Uani 1 1 d . . . . .
H24 H 0.699702 -0.071632 0.841325 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5937(3) -0.0422(2) 0.7749(2) 0.0332(11) Uani 1 1 d . . . . .
C26 C 0.6530(3) -0.0027(2) 0.7462(2) 0.0351(11) Uani 1 1 d . . . . .
C27 C 0.6187(3) 0.0237(2) 0.6971(2) 0.0369(12) Uani 1 1 d . . . . .
C28 C 0.6801(4) 0.0637(2) 0.6678(3) 0.0464(14) Uani 1 1 d . . . . .
H28 H 0.750189 0.076722 0.678634 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6212(4) 0.0792(3) 0.6228(2) 0.0460(14) Uani 1 1 d . . . . .
H29 H 0.641362 0.105440 0.595967 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5221(3) 0.0490(2) 0.6225(2) 0.0330(11) Uani 1 1 d . . . . .
C31 C 0.4365(4) 0.0540(2) 0.5821(2) 0.0347(11) Uani 1 1 d . . . . .
C32 C 0.3389(4) 0.0247(2) 0.5822(2) 0.0344(11) Uani 1 1 d . . . . .
C33 C 0.2537(4) 0.0276(2) 0.5395(2) 0.0429(13) Uani 1 1 d . . . . .
H33 H 0.254373 0.047521 0.506221 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1721(4) -0.0035(2) 0.5555(2) 0.0435(13) Uani 1 1 d . . . . .
H34 H 0.104959 -0.009088 0.535660 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2071(4) -0.0265(2) 0.6085(2) 0.0355(11) Uani 1 1 d . . . . .
C36 C 0.3499(3) -0.1693(2) 0.8418(2) 0.0392(12) Uani 1 1 d . . . . .
C37 C 0.3602(4) -0.1486(3) 0.8961(2) 0.0495(14) Uani 1 1 d . . . . .
H37 H 0.381313 -0.106124 0.906374 0.059 Uiso 1 1 calc R U . . .
C38 C 0.3401(5) -0.1894(4) 0.9355(3) 0.069(2) Uani 1 1 d . . . . .
H38 H 0.346619 -0.174572 0.972541 0.083 Uiso 1 1 calc R U . . .
C39 C 0.3110(5) -0.2504(4) 0.9215(4) 0.087(3) Uani 1 1 d . . . . .
H39 H 0.299454 -0.278443 0.948800 0.104 Uiso 1 1 calc R U . . .
C40 C 0.2986(6) -0.2708(4) 0.8688(4) 0.091(3) Uani 1 1 d . . . . .
H40 H 0.275543 -0.313083 0.858984 0.110 Uiso 1 1 calc R U . . .
C41 C 0.3188(5) -0.2311(3) 0.8283(3) 0.0654(18) Uani 1 1 d . . . . .
H41 H 0.311231 -0.246661 0.791459 0.078 Uiso 1 1 calc R U . . .
C42 C 0.0324(4) -0.0651(2) 0.6216(2) 0.0387(12) Uani 1 1 d . . . . .
C43 C -0.0206(4) -0.0123(3) 0.6182(2) 0.0472(14) Uani 1 1 d . . . . .
H43 H 0.014964 0.027756 0.625757 0.057 Uiso 1 1 calc R U . . .
C44 C -0.1254(4) -0.0185(3) 0.6036(3) 0.0603(17) Uani 1 1 d . . . . .
H44 H -0.161183 0.017556 0.600874 0.072 Uiso 1 1 calc R U . . .
C45 C -0.0217(4) -0.1224(3) 0.6087(2) 0.0453(13) Uani 1 1 d . . . . .
H45 H 0.013796 -0.158648 0.609576 0.054 Uiso 1 1 calc R U . . .
C46 C -0.1259(4) -0.1284(3) 0.5946(2) 0.0519(15) Uani 1 1 d . . . . .
H46 H -0.161579 -0.168285 0.585832 0.062 Uiso 1 1 calc R U . . .
C47 C -0.1780(4) -0.0760(4) 0.5932(2) 0.0625(19) Uani 1 1 d . . . . .
H47 H -0.249993 -0.079706 0.585051 0.075 Uiso 1 1 calc R U . . .
C48 C 0.7625(4) 0.0113(2) 0.7712(2) 0.0389(12) Uani 1 1 d . . . . .
C49 C 0.7881(4) 0.0455(3) 0.8202(3) 0.0532(15) Uani 1 1 d . . . . .
H49 H 0.735973 0.061133 0.837141 0.064 Uiso 1 1 calc R U . . .
C50 C 0.8896(4) 0.0576(3) 0.8457(3) 0.0615(17) Uani 1 1 d . . . . .
H50 H 0.906354 0.080991 0.879561 0.074 Uiso 1 1 calc R U . . .
C51 C 0.9651(4) 0.0346(3) 0.8204(3) 0.0554(16) Uani 1 1 d . . . . .
H51 H 1.034343 0.042816 0.836659 0.067 Uiso 1 1 calc R U . . .
C52 C 0.9396(4) 0.0003(3) 0.7720(3) 0.0512(15) Uani 1 1 d . . . . .
H52 H 0.991535 -0.015612 0.755211 0.061 Uiso 1 1 calc R U . . .
C53 C 0.8398(4) -0.0116(3) 0.7472(2) 0.0452(13) Uani 1 1 d . . . . .
H53 H 0.823674 -0.035567 0.713614 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4489(4) 0.0941(2) 0.5355(2) 0.0388(12) Uani 1 1 d . . . . .
C55 C 0.3971(4) 0.1472(2) 0.5294(2) 0.0482(14) Uani 1 1 d . . . . .
H55 H 0.357278 0.158582 0.555931 0.058 Uiso 1 1 calc R U . . .
C56 C 0.4027(5) 0.1839(3) 0.4851(3) 0.0594(17) Uani 1 1 d . . . . .
H56 H 0.365919 0.219500 0.481267 0.071 Uiso 1 1 calc R U . . .
C57 C 0.4601(5) 0.1690(3) 0.4476(3) 0.0645(18) Uani 1 1 d . . . . .
H57 H 0.462621 0.193722 0.417027 0.077 Uiso 1 1 calc R U . . .
C58 C 0.5155(5) 0.1176(3) 0.4533(3) 0.0655(18) Uani 1 1 d . . . . .
H58 H 0.556123 0.107357 0.426849 0.079 Uiso 1 1 calc R U . . .
C59 C 0.5115(5) 0.0811(3) 0.4979(3) 0.0529(15) Uani 1 1 d . . . . .
H59 H 0.551816 0.047051 0.502652 0.063 Uiso 1 1 calc R U . . .
C60 C 0.0518(3) 0.2768(2) 0.9113(2) 0.0332(11) Uani 1 1 d . . . . .
C61 C 0.1352(3) 0.2420(2) 0.9081(2) 0.0336(11) Uani 1 1 d . . . . .
C62 C 0.1310(4) 0.1757(2) 0.9043(2) 0.0417(13) Uani 1 1 d . . . . .
H62 H 0.072139 0.147709 0.903490 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2254(4) 0.1601(2) 0.9020(2) 0.0414(13) Uani 1 1 d . . . . .
H63 H 0.245398 0.119180 0.898753 0.050 Uiso 1 1 calc R U . . .
C64 C 0.2896(3) 0.2167(2) 0.90531(19) 0.0299(10) Uani 1 1 d . . . . .
C65 C 0.3956(3) 0.2210(2) 0.90840(19) 0.0293(10) Uani 1 1 d . . . . .
C66 C 0.4594(3) 0.2762(2) 0.9140(2) 0.0309(11) Uani 1 1 d . . . . .
C67 C 0.5681(4) 0.2805(2) 0.9231(2) 0.0377(12) Uani 1 1 d . . . . .
H67 H 0.608939 0.246644 0.926954 0.045 Uiso 1 1 calc R U . . .
C68 C 0.6018(3) 0.3408(2) 0.9251(2) 0.0394(12) Uani 1 1 d . . . . .
H68 H 0.670789 0.357445 0.931384 0.047 Uiso 1 1 calc R U . . .
C69 C 0.5141(3) 0.3758(2) 0.9161(2) 0.0313(11) Uani 1 1 d . . . . .
C70 C 0.5163(3) 0.4401(2) 0.9144(2) 0.0325(11) Uani 1 1 d . . . . .
C71 C 0.6166(3) 0.4751(2) 0.9114(2) 0.0384(12) Uani 1 1 d . . . . .
C72 C 0.6606(5) 0.4684(4) 0.8663(3) 0.096(3) Uani 1 1 d . . . . .
H72 H 0.629376 0.440014 0.837070 0.116 Uiso 1 1 calc R U . . .
C73 C 0.7514(6) 0.5030(5) 0.8626(4) 0.122(4) Uani 1 1 d . . . . .
H73 H 0.779592 0.498963 0.830094 0.146 Uiso 1 1 calc R U . . .
C74 C 0.7991(4) 0.5409(3) 0.9026(4) 0.067(2) Uani 1 1 d . . . . .
H74 H 0.859212 0.565699 0.898608 0.081 Uiso 1 1 calc R U . . .
C75 C 0.7610(6) 0.5441(4) 0.9496(4) 0.101(3) Uani 1 1 d . . . . .
H75 H 0.797073 0.568877 0.980119 0.121 Uiso 1 1 calc R U . . .
C76 C 0.6688(5) 0.5110(4) 0.9536(3) 0.077(2) Uani 1 1 d . . . . .
H76 H 0.642450 0.513970 0.986750 0.093 Uiso 1 1 calc R U . . .
C77 C 0.4317(3) 0.4746(2) 0.9124(2) 0.0326(11) Uani 1 1 d . . . . .
C78 C 0.4347(4) 0.5416(2) 0.9141(2) 0.0428(13) Uani 1 1 d . . . . .
H78 H 0.493423 0.569949 0.916196 0.051 Uiso 1 1 calc R U . . .
C79 C 0.3394(4) 0.5560(2) 0.9120(2) 0.0428(13) Uani 1 1 d . . . . .
H79 H 0.318209 0.596789 0.912840 0.051 Uiso 1 1 calc R U . . .
C80 C 0.2750(3) 0.4995(2) 0.9085(2) 0.0354(11) Uani 1 1 d . . . . .
C81 C 0.1689(3) 0.4952(2) 0.9063(2) 0.0385(12) Uani 1 1 d . . . . .
C82 C 0.1077(3) 0.4401(2) 0.9083(2) 0.0355(11) Uani 1 1 d . . . . .
C83 C 0.0010(4) 0.4363(3) 0.9108(3) 0.0509(15) Uani 1 1 d . . . . .
H83 H -0.039361 0.470358 0.910728 0.061 Uiso 1 1 calc R U . . .
C84 C -0.0313(4) 0.3767(2) 0.9134(3) 0.0480(15) Uani 1 1 d . . . . .
H84 H -0.098298 0.360770 0.916420 0.058 Uiso 1 1 calc R U . . .
C85 C 0.0542(3) 0.3406(2) 0.9109(2) 0.0360(12) Uani 1 1 d . . . . .
C86 C -0.0470(3) 0.2402(2) 0.9154(2) 0.0371(12) Uani 1 1 d . . . . .
C87 C -0.0555(4) 0.2087(3) 0.9617(3) 0.0479(14) Uani 1 1 d . . . . .
H87 H 0.000144 0.210137 0.990772 0.058 Uiso 1 1 calc R U . . .
C88 C -0.1487(4) 0.1739(3) 0.9653(3) 0.0592(17) Uani 1 1 d . . . . .
H88 H -0.154701 0.151488 0.996847 0.071 Uiso 1 1 calc R U . . .
C89 C -0.2288(4) 0.1722(3) 0.9245(3) 0.0489(15) Uani 1 1 d . . . . .
H89 H -0.290391 0.148397 0.927582 0.059 Uiso 1 1 calc R U . . .
C90 C -0.2219(4) 0.2042(3) 0.8793(3) 0.0510(15) Uani 1 1 d . . . . .
H90 H -0.278717 0.203159 0.850910 0.061 Uiso 1 1 calc R U . . .
C91 C -0.1303(4) 0.2392(3) 0.8744(2) 0.0449(13) Uani 1 1 d . . . . .
H91 H -0.125918 0.262125 0.842954 0.054 Uiso 1 1 calc R U . . .
C92 C 0.1189(4) 0.5545(2) 0.9033(3) 0.0423(13) Uani 1 1 d . . . . .
C93 C 0.1067(6) 0.5889(3) 0.9478(3) 0.077(2) Uani 1 1 d . . . . .
H93 H 0.130175 0.575168 0.983024 0.092 Uiso 1 1 calc R U . . .
C94 C 0.0611(7) 0.6437(4) 0.9433(4) 0.096(3) Uani 1 1 d . . . . .
H94 H 0.053215 0.666755 0.975466 0.115 Uiso 1 1 calc R U . . .
C95 C 0.0280(5) 0.6646(3) 0.8948(5) 0.088(3) Uani 1 1 d . . . . .
H95 H -0.002090 0.702806 0.892197 0.105 Uiso 1 1 calc R U . . .
C96 C 0.0374(6) 0.6316(4) 0.8495(4) 0.092(3) Uani 1 1 d . . . . .
H96 H 0.012803 0.645995 0.814647 0.111 Uiso 1 1 calc R U . . .
C97 C 0.0833(5) 0.5759(3) 0.8532(3) 0.070(2) Uani 1 1 d . . . . .
H97 H 0.089947 0.552692 0.820916 0.084 Uiso 1 1 calc R U . . .
C98 C 0.4433(3) 0.1610(2) 0.9063(2) 0.0347(12) Uani 1 1 d . . . . .
C99 C 0.4623(5) 0.1277(3) 0.9520(3) 0.071(2) Uani 1 1 d . . . . .
H99 H 0.447844 0.143546 0.985771 0.085 Uiso 1 1 calc R U . . .
C100 C 0.5027(6) 0.0709(3) 0.9492(4) 0.096(3) Uani 1 1 d . . . . .
H100 H 0.514101 0.047378 0.980685 0.115 Uiso 1 1 calc R U . . .
C101 C 0.5259(5) 0.0489(3) 0.9009(5) 0.095(3) Uani 1 1 d . . . . .
H101 H 0.553859 0.010162 0.898880 0.114 Uiso 1 1 calc R U . . .
C102 C 0.5092(5) 0.0822(4) 0.8558(4) 0.079(3) Uani 1 1 d . . . . .
H102 H 0.524678 0.066422 0.822221 0.095 Uiso 1 1 calc R U . . .
C103 C 0.4700(4) 0.1388(3) 0.8586(3) 0.0622(18) Uani 1 1 d . . . . .
H103 H 0.461253 0.162628 0.827228 0.075 Uiso 1 1 calc R U . . .
C104 C 0.1283(3) 0.4475(2) 0.5728(2) 0.0312(10) Uani 1 1 d . . . . .
C105 C 0.2000(4) 0.4813(2) 0.6153(2) 0.0377(12) Uani 1 1 d . . . . .
H105 H 0.183845 0.505472 0.644925 0.045 Uiso 1 1 calc R U . . .
C106 C 0.2933(4) 0.4729(2) 0.6057(2) 0.0389(12) Uani 1 1 d . . . . .
H106 H 0.355428 0.489512 0.627365 0.047 Uiso 1 1 calc R U . . .
C107 C 0.2820(3) 0.4338(2) 0.5564(2) 0.0330(11) Uani 1 1 d . . . . .
C108 C 0.3625(3) 0.4104(2) 0.5338(2) 0.0321(11) Uani 1 1 d . . . . .
C109 C 0.4676(3) 0.4258(2) 0.5637(2) 0.0368(12) Uani 1 1 d . . . . .
C110 C 0.5252(4) 0.3786(3) 0.5832(3) 0.0509(15) Uani 1 1 d . . . . .
H110 H 0.497158 0.336576 0.577711 0.061 Uiso 1 1 calc R U . . .
C111 C 0.6234(4) 0.3925(3) 0.6105(3) 0.0605(17) Uani 1 1 d . . . . .
H111 H 0.662574 0.359986 0.623527 0.073 Uiso 1 1 calc R U . . .
C112 C 0.6649(4) 0.4537(3) 0.6190(3) 0.0607(17) Uani 1 1 d . . . . .
H112 H 0.731843 0.463005 0.638574 0.073 Uiso 1 1 calc R U . . .
C113 C 0.6104(4) 0.5002(3) 0.5996(2) 0.0524(15) Uani 1 1 d . . . . .
H113 H 0.639471 0.542047 0.604973 0.063 Uiso 1 1 calc R U . . .
C114 C 0.5114(4) 0.4866(3) 0.5717(2) 0.0423(13) Uani 1 1 d . . . . .
H114 H 0.473500 0.519448 0.558000 0.051 Uiso 1 1 calc R U . . .
C115 C 0.3507(3) 0.3739(2) 0.4848(2) 0.0326(11) Uani 1 1 d . . . . .
C116 C 0.4329(4) 0.3559(2) 0.4583(2) 0.0390(12) Uani 1 1 d . . . . .
H116 H 0.503284 0.363220 0.472418 0.047 Uiso 1 1 calc R U . . .
C117 C 0.3913(4) 0.3269(2) 0.4100(2) 0.0389(12) Uani 1 1 d . . . . .
H117 H 0.426872 0.310988 0.383174 0.047 Uiso 1 1 calc R U . . .
C118 C 0.2823(3) 0.3246(2) 0.4067(2) 0.0334(11) Uani 1 1 d . . . . .
C119 C 0.2116(3) 0.2977(2) 0.3629(2) 0.0341(11) Uani 1 1 d . . . . .
C120 C 0.2520(3) 0.2754(2) 0.3138(2) 0.0381(12) Uani 1 1 d . . . . .
C121 C 0.2689(5) 0.3155(3) 0.2739(3) 0.0630(18) Uani 1 1 d . . . . .
H121 H 0.254982 0.357611 0.278107 0.076 Uiso 1 1 calc R U . . .
C122 C 0.3058(6) 0.2958(4) 0.2276(3) 0.078(2) Uani 1 1 d . . . . .
H122 H 0.317277 0.324132 0.200552 0.094 Uiso 1 1 calc R U . . .
C123 C 0.3256(4) 0.2352(3) 0.2213(2) 0.0539(15) Uani 1 1 d . . . . .
H123 H 0.350404 0.221137 0.189713 0.065 Uiso 1 1 calc R U . . .
C124 C 0.3097(5) 0.1952(3) 0.2605(3) 0.0552(15) Uani 1 1 d . . . . .
H124 H 0.324005 0.153168 0.256391 0.066 Uiso 1 1 calc R U . . .
C125 C 0.2731(4) 0.2153(3) 0.3060(2) 0.0503(14) Uani 1 1 d . . . . .
H125 H 0.262112 0.186545 0.332843 0.060 Uiso 1 1 calc R U . . .
C126 C 0.1055(3) 0.2929(2) 0.3598(2) 0.0343(11) Uani 1 1 d . . . . .
C127 C 0.0346(4) 0.2681(2) 0.3129(2) 0.0387(12) Uani 1 1 d . . . . .
H127 H 0.050792 0.251575 0.279675 0.046 Uiso 1 1 calc R U . . .
C128 C -0.0591(4) 0.2725(2) 0.3248(2) 0.0383(12) Uani 1 1 d . . . . .
H128 H -0.121385 0.259634 0.301439 0.046 Uiso 1 1 calc R U . . .
C129 C -0.0480(3) 0.3005(2) 0.3793(2) 0.0346(11) Uani 1 1 d . . . . .
C130 C -0.1276(3) 0.3167(2) 0.4060(2) 0.0365(11) Uani 1 1 d . . . . .
C131 C -0.1172(3) 0.3538(2) 0.4541(2) 0.0339(11) Uani 1 1 d . . . . .
C132 C -0.1981(4) 0.3752(3) 0.4791(2) 0.0445(13) Uani 1 1 d . . . . .
H132 H -0.268621 0.366160 0.465897 0.053 Uiso 1 1 calc R U . . .
C133 C -0.1570(4) 0.4101(3) 0.5242(2) 0.0447(13) Uani 1 1 d . . . . .
H133 H -0.192825 0.430896 0.548346 0.054 Uiso 1 1 calc R U . . .
C134 C -0.0478(3) 0.4102(2) 0.5292(2) 0.0362(11) Uani 1 1 d . . . . .
C135 C 0.0233(3) 0.4415(2) 0.5709(2) 0.0333(11) Uani 1 1 d . . . . .
C136 C -0.0170(3) 0.4683(2) 0.61874(19) 0.0310(11) Uani 1 1 d . . . . .
C137 C -0.0543(4) 0.4286(3) 0.6547(2) 0.0450(13) Uani 1 1 d . . . . .
H137 H -0.059446 0.384968 0.647158 0.054 Uiso 1 1 calc R U . . .
C138 C -0.0844(4) 0.4522(3) 0.7018(3) 0.0531(15) Uani 1 1 d . . . . .
H138 H -0.108345 0.424557 0.726622 0.064 Uiso 1 1 calc R U . . .
C139 C -0.0796(4) 0.5150(3) 0.7126(2) 0.0513(15) Uani 1 1 d . . . . .
H139 H -0.100047 0.530908 0.744897 0.062 Uiso 1 1 calc R U . . .
C140 C -0.0456(5) 0.5543(3) 0.6770(3) 0.0610(17) Uani 1 1 d . . . . .
H140 H -0.043662 0.597931 0.684072 0.073 Uiso 1 1 calc R U . . .
C141 C -0.0135(5) 0.5313(3) 0.6302(2) 0.0512(15) Uani 1 1 d . . . . .
H141 H 0.011075 0.559368 0.605819 0.061 Uiso 1 1 calc R U . . .
C142 C -0.2325(3) 0.2952(2) 0.3773(2) 0.0385(12) Uani 1 1 d . . . . .
C143 C -0.2644(4) 0.2329(3) 0.3698(2) 0.0437(13) Uani 1 1 d . . . . .
H143 H -0.220151 0.203154 0.383606 0.052 Uiso 1 1 calc R U . . .
C144 C -0.3622(4) 0.2131(3) 0.3419(3) 0.0623(18) Uani 1 1 d . . . . .
H144 H -0.383524 0.170008 0.336713 0.075 Uiso 1 1 calc R U . . .
C145 C -0.4267(4) 0.2555(4) 0.3222(3) 0.0605(17) Uani 1 1 d . . . . .
H145 H -0.492412 0.241909 0.302827 0.073 Uiso 1 1 calc R U . . .
C146 C -0.3965(4) 0.3173(4) 0.3306(3) 0.0654(19) Uani 1 1 d . . . . .
H146 H -0.442098 0.346698 0.317654 0.078 Uiso 1 1 calc R U . . .
C147 C -0.2996(4) 0.3380(3) 0.3578(3) 0.0534(15) Uani 1 1 d . . . . .
H147 H -0.279353 0.381207 0.363131 0.064 Uiso 1 1 calc R U . . .
C1S C 0.6254(7) 0.2902(5) 0.7330(4) 0.118(3) Uani 1 1 d . . . . .
H1S H 0.584838 0.311889 0.703397 0.141 Uiso 1 1 calc R U . . .
Cl1S Cl 0.56692(18) 0.28682(14) 0.78593(10) 0.1108(8) Uani 1 1 d . . . . .
Cl2S Cl 0.7460(2) 0.3330(2) 0.7545(3) 0.275(4) Uani 1 1 d . . . . .
Cl3S Cl 0.6359(2) 0.21225(17) 0.71000(17) 0.1579(13) Uani 1 1 d . . . . .
C2S C 0.7705(6) 0.2268(4) 0.5289(4) 0.097(3) Uani 1 1 d . . . . .
H2S H 0.775192 0.252324 0.496570 0.116 Uiso 1 1 calc R U . . .
Cl4S Cl 0.6570(3) 0.23436(17) 0.5436(3) 0.231(3) Uani 1 1 d . . . . .
Cl5S Cl 0.8648(3) 0.2590(2) 0.57861(19) 0.1970(18) Uani 1 1 d . . . . .
Cl6S Cl 0.7908(2) 0.15308(13) 0.50788(14) 0.1266(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C4 2.145(5) . ?
Sb1 C6 2.154(5) . ?
Sb1 C12 2.158(5) . ?
Zn1 N1 2.194(4) . ?
Zn1 N4 2.056(4) . ?
Zn1 N5 2.064(4) . ?
Zn1 N6 2.067(4) . ?
Zn1 N15 2.067(4) . ?
N1 C1 1.330(6) . ?
N1 C5 1.335(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(7) . ?
Zn2 N2 2.187(4) . ?
Zn2 N7 2.066(4) . ?
Zn2 N8 2.075(4) . ?
Zn2 N9 2.060(4) . ?
Zn2 N10 2.068(3) . ?
N2 C9 1.342(6) . ?
N2 C10 1.335(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(7) . ?
Zn3 N3 2.149(4) . ?
Zn3 N11 2.057(3) . ?
Zn3 N12 2.060(4) . ?
Zn3 N13 2.071(3) . ?
Zn3 N14 2.062(4) . ?
N3 C11 1.338(6) . ?
N3 C15 1.343(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(7) . ?
N4 C22 1.366(6) . ?
N4 C25 1.376(6) . ?
C4 C5 1.395(6) . ?
N5 C27 1.374(6) . ?
N5 C30 1.373(6) . ?
C5 H5 0.9500 . ?
N6 C32 1.376(6) . ?
N6 C35 1.373(6) . ?
C6 C7 1.381(7) . ?
C6 C10 1.381(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(8) . ?
N7 C104 1.382(6) . ?
N7 C107 1.376(6) . ?
N8 C115 1.366(6) . ?
N8 C118 1.369(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(8) . ?
C9 H9 0.9500 . ?
N9 C126 1.377(6) . ?
N9 C129 1.382(6) . ?
C10 H10 0.9500 . ?
N10 C131 1.382(6) . ?
N10 C134 1.382(6) . ?
N11 C66 1.372(6) . ?
N11 C69 1.390(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(7) . ?
C12 C13 1.386(7) . ?
N12 C61 1.373(6) . ?
N12 C64 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(8) . ?
N13 C82 1.374(6) . ?
N13 C85 1.378(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(8) . ?
N14 C77 1.378(6) . ?
N14 C80 1.371(6) . ?
N15 C17 1.358(6) . ?
N15 C20 1.380(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(6) . ?
C16 C35 1.404(6) . ?
C16 C42 1.503(7) . ?
C17 C18 1.439(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.342(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.434(6) . ?
C20 C21 1.399(6) . ?
C21 C22 1.412(6) . ?
C21 C36 1.484(7) . ?
C22 C23 1.432(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.347(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.447(7) . ?
C25 C26 1.409(6) . ?
C26 C27 1.395(7) . ?
C26 C48 1.501(7) . ?
C27 C28 1.442(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.334(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.427(7) . ?
C30 C31 1.413(7) . ?
C31 C32 1.406(7) . ?
C31 C54 1.496(7) . ?
C32 C33 1.437(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.356(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.450(7) . ?
C36 C37 1.387(8) . ?
C36 C41 1.379(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.360(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.347(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(7) . ?
C42 C45 1.383(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(8) . ?
C44 H44 0.9500 . ?
C44 C47 1.369(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(8) . ?
C48 C53 1.391(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.404(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.366(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(7) . ?
C54 C59 1.388(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.346(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.412(6) . ?
C60 C85 1.379(7) . ?
C60 C86 1.504(7) . ?
C61 C62 1.429(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.347(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.429(7) . ?
C64 C65 1.405(6) . ?
C65 C66 1.397(7) . ?
C65 C98 1.498(6) . ?
C66 C67 1.432(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.340(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.444(6) . ?
C69 C70 1.392(7) . ?
C70 C71 1.500(6) . ?
C70 C77 1.405(6) . ?
C71 C72 1.358(9) . ?
C71 C76 1.341(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.309(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.351(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.445(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.334(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.427(7) . ?
C80 C81 1.410(6) . ?
C81 C82 1.395(7) . ?
C81 C92 1.497(6) . ?
C82 C83 1.437(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.333(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.449(6) . ?
C86 C87 1.376(7) . ?
C86 C91 1.383(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.419(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.350(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.356(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.411(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.348(9) . ?
C92 C97 1.372(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.379(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.329(12) . ?
C95 H95 0.9500 . ?
C95 C96 1.338(13) . ?
C96 H96 0.9500 . ?
C96 C97 1.399(9) . ?
C97 H97 0.9500 . ?
C98 C99 1.371(8) . ?
C98 C103 1.371(8) . ?
C99 H99 0.9500 . ?
C99 C100 1.388(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.364(13) . ?
C101 H101 0.9500 . ?
C101 C102 1.354(12) . ?
C102 H102 0.9500 . ?
C102 C103 1.377(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.438(7) . ?
C104 C135 1.395(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.336(7) . ?
C106 H106 0.9500 . ?
C106 C107 1.441(7) . ?
C107 C108 1.414(6) . ?
C108 C109 1.488(7) . ?
C108 C115 1.404(7) . ?
C109 C110 1.388(7) . ?
C109 C114 1.389(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.383(8) . ?
C111 H111 0.9500 . ?
C111 C112 1.387(9) . ?
C112 H112 0.9500 . ?
C112 C113 1.353(8) . ?
C113 H113 0.9500 . ?
C113 C114 1.398(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.443(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.347(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.447(6) . ?
C118 C119 1.395(7) . ?
C119 C120 1.491(7) . ?
C119 C126 1.407(6) . ?
C120 C121 1.377(8) . ?
C120 C125 1.368(7) . ?
C121 H121 0.9500 . ?
C121 C122 1.390(9) . ?
C122 H122 0.9500 . ?
C122 C123 1.367(9) . ?
C123 H123 0.9500 . ?
C123 C124 1.358(8) . ?
C124 H124 0.9500 . ?
C124 C125 1.372(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.435(7) . ?
C127 H127 0.9500 . ?
C127 C128 1.347(7) . ?
C128 H128 0.9500 . ?
C128 C129 1.441(7) . ?
C129 C130 1.406(7) . ?
C130 C131 1.394(7) . ?
C130 C142 1.498(7) . ?
C131 C132 1.433(7) . ?
C132 H132 0.9500 . ?
C132 C133 1.340(8) . ?
C133 H133 0.9500 . ?
C133 C134 1.449(6) . ?
C134 C135 1.399(7) . ?
C135 C136 1.499(6) . ?
C136 C137 1.386(7) . ?
C136 C141 1.377(7) . ?
C137 H137 0.9500 . ?
C137 C138 1.389(8) . ?
C138 H138 0.9500 . ?
C138 C139 1.369(8) . ?
C139 H139 0.9500 . ?
C139 C140 1.356(8) . ?
C140 H140 0.9500 . ?
C140 C141 1.393(8) . ?
C141 H141 0.9500 . ?
C142 C143 1.374(7) . ?
C142 C147 1.393(7) . ?
C143 H143 0.9500 . ?
C143 C144 1.404(8) . ?
C144 H144 0.9500 . ?
C144 C145 1.365(9) . ?
C145 H145 0.9500 . ?
C145 C146 1.362(9) . ?
C146 H146 0.9500 . ?
C146 C147 1.393(8) . ?
C147 H147 0.9500 . ?
C1S H1S 1.0000 . ?
C1S Cl1S 1.637(10) . ?
C1S Cl2S 1.785(10) . ?
C1S Cl3S 1.784(11) . ?
C2S H2S 1.0000 . ?
C2S Cl4S 1.641(9) . ?
C2S Cl5S 1.701(10) . ?
C2S Cl6S 1.715(9) . ?

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
C4 Sb1 C6 95.41(18) . . ?
C4 Sb1 C12 95.95(18) . . ?
C6 Sb1 C12 95.99(17) . . ?
N4 Zn1 N1 106.70(15) . . ?
N4 Zn1 N5 89.48(15) . . ?
N4 Zn1 N6 164.02(15) . . ?
N4 Zn1 N15 89.03(14) . . ?
N5 Zn1 N1 100.75(14) . . ?
N5 Zn1 N6 88.59(15) . . ?
N5 Zn1 N15 163.73(15) . . ?
N6 Zn1 N1 89.24(15) . . ?
N15 Zn1 N1 95.19(14) . . ?
N15 Zn1 N6 88.40(15) . . ?
C1 N1 Zn1 120.5(3) . . ?
C1 N1 C5 118.1(4) . . ?
C5 N1 Zn1 118.1(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(5) . . ?
C2 C1 H1 118.5 . . ?
N7 Zn2 N2 96.14(15) . . ?
N7 Zn2 N8 87.78(15) . . ?
N7 Zn2 N10 89.41(15) . . ?
N8 Zn2 N2 95.49(14) . . ?
N9 Zn2 N2 102.07(15) . . ?
N9 Zn2 N7 161.76(15) . . ?
N9 Zn2 N8 89.51(15) . . ?
N9 Zn2 N10 88.18(15) . . ?
N10 Zn2 N2 100.70(14) . . ?
N10 Zn2 N8 163.78(15) . . ?
C9 N2 Zn2 124.0(3) . . ?
C10 N2 Zn2 119.0(3) . . ?
C10 N2 C9 117.0(4) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
N11 Zn3 N3 100.39(15) . . ?
N11 Zn3 N12 88.32(14) . . ?
N11 Zn3 N13 161.75(16) . . ?
N11 Zn3 N14 89.27(14) . . ?
N12 Zn3 N3 98.84(15) . . ?
N12 Zn3 N13 88.37(14) . . ?
N12 Zn3 N14 162.73(16) . . ?
N13 Zn3 N3 97.85(15) . . ?
N14 Zn3 N3 98.41(15) . . ?
N14 Zn3 N13 88.59(14) . . ?
C11 N3 Zn3 124.9(3) . . ?
C11 N3 C15 117.2(4) . . ?
C15 N3 Zn3 117.8(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C22 N4 Zn1 127.2(3) . . ?
C22 N4 C25 106.2(4) . . ?
C25 N4 Zn1 126.5(3) . . ?
C3 C4 Sb1 124.4(3) . . ?
C3 C4 C5 117.1(4) . . ?
C5 C4 Sb1 118.5(3) . . ?
C27 N5 Zn1 125.1(3) . . ?
C30 N5 Zn1 127.1(3) . . ?
C30 N5 C27 106.6(4) . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C32 N6 Zn1 126.6(3) . . ?
C35 N6 Zn1 126.1(3) . . ?
C35 N6 C32 106.8(4) . . ?
C7 C6 Sb1 125.5(4) . . ?
C7 C6 C10 116.6(5) . . ?
C10 C6 Sb1 117.8(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.3 . . ?
C104 N7 Zn2 125.4(3) . . ?
C107 N7 Zn2 127.0(3) . . ?
C107 N7 C104 106.3(4) . . ?
C115 N8 Zn2 126.3(3) . . ?
C115 N8 C118 107.2(4) . . ?
C118 N8 Zn2 126.1(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
N2 C9 C8 121.9(5) . . ?
N2 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C126 N9 Zn2 126.5(3) . . ?
C126 N9 C129 106.1(4) . . ?
C129 N9 Zn2 127.4(3) . . ?
N2 C10 C6 125.1(4) . . ?
N2 C10 H10 117.4 . . ?
C6 C10 H10 117.4 . . ?
C131 N10 Zn2 127.5(3) . . ?
C131 N10 C134 106.5(4) . . ?
C134 N10 Zn2 125.5(3) . . ?
C66 N11 Zn3 127.2(3) . . ?
C66 N11 C69 106.5(3) . . ?
C69 N11 Zn3 126.2(3) . . ?
N3 C11 H11 117.9 . . ?
N3 C11 C12 124.3(4) . . ?
C12 C11 H11 117.9 . . ?
C11 C12 Sb1 121.4(3) . . ?
C11 C12 C13 116.7(4) . . ?
C13 C12 Sb1 121.7(4) . . ?
C61 N12 Zn3 126.7(3) . . ?
C61 N12 C64 105.9(4) . . ?
C64 N12 Zn3 125.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C82 N13 Zn3 125.7(3) . . ?
C82 N13 C85 107.4(4) . . ?
C85 N13 Zn3 126.6(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
C77 N14 Zn3 126.3(3) . . ?
C80 N14 Zn3 126.7(3) . . ?
C80 N14 C77 106.4(4) . . ?
C17 N15 Zn1 125.6(3) . . ?
C17 N15 C20 106.5(4) . . ?
C20 N15 Zn1 125.6(3) . . ?
N3 C15 C14 123.1(5) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C17 C16 C35 125.2(4) . . ?
C17 C16 C42 116.7(4) . . ?
C35 C16 C42 118.1(4) . . ?
N15 C17 C16 125.4(4) . . ?
N15 C17 C18 109.8(4) . . ?
C16 C17 C18 124.8(4) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 C17 107.1(4) . . ?
C19 C18 H18 126.4 . . ?
C18 C19 H19 126.3 . . ?
C18 C19 C20 107.4(4) . . ?
C20 C19 H19 126.3 . . ?
N15 C20 C19 109.2(4) . . ?
N15 C20 C21 125.9(4) . . ?
C21 C20 C19 124.9(4) . . ?
C20 C21 C22 124.8(4) . . ?
C20 C21 C36 116.7(4) . . ?
C22 C21 C36 118.5(4) . . ?
N4 C22 C21 125.7(4) . . ?
N4 C22 C23 110.1(4) . . ?
C21 C22 C23 124.2(4) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 C22 107.5(4) . . ?
C24 C23 H23 126.3 . . ?
C23 C24 H24 126.7 . . ?
C23 C24 C25 106.7(4) . . ?
C25 C24 H24 126.7 . . ?
N4 C25 C24 109.5(4) . . ?
N4 C25 C26 124.9(4) . . ?
C26 C25 C24 125.5(4) . . ?
C25 C26 C48 116.1(4) . . ?
C27 C26 C25 125.8(4) . . ?
C27 C26 C48 118.1(4) . . ?
N5 C27 C26 126.1(4) . . ?
N5 C27 C28 108.5(5) . . ?
C26 C27 C28 125.4(5) . . ?
C27 C28 H28 126.0 . . ?
C29 C28 C27 108.0(5) . . ?
C29 C28 H28 126.0 . . ?
C28 C29 H29 126.4 . . ?
C28 C29 C30 107.2(5) . . ?
C30 C29 H29 126.4 . . ?
N5 C30 C29 109.7(4) . . ?
N5 C30 C31 124.9(4) . . ?
C31 C30 C29 125.4(5) . . ?
C30 C31 C54 118.3(4) . . ?
C32 C31 C30 125.2(4) . . ?
C32 C31 C54 116.5(5) . . ?
N6 C32 C31 125.8(5) . . ?
N6 C32 C33 109.5(4) . . ?
C31 C32 C33 124.7(4) . . ?
C32 C33 H33 126.3 . . ?
C34 C33 C32 107.5(4) . . ?
C34 C33 H33 126.3 . . ?
C33 C34 H34 126.6 . . ?
C33 C34 C35 106.8(4) . . ?
C35 C34 H34 126.6 . . ?
N6 C35 C16 125.5(4) . . ?
N6 C35 C34 109.3(4) . . ?
C16 C35 C34 125.2(4) . . ?
C37 C36 C21 121.5(5) . . ?
C41 C36 C21 120.2(5) . . ?
C41 C36 C37 118.2(5) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(6) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.3(7) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C40 119.9(7) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C16 120.0(5) . . ?
C45 C42 C16 121.6(5) . . ?
C45 C42 C43 118.4(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.5 . . ?
C47 C44 C43 120.9(6) . . ?
C47 C44 H44 119.5 . . ?
C42 C45 H45 119.2 . . ?
C46 C45 C42 121.6(6) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(6) . . ?
C47 C46 H46 120.3 . . ?
C44 C47 C46 119.7(5) . . ?
C44 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C26 119.9(4) . . ?
C49 C48 C53 118.6(5) . . ?
C53 C48 C26 121.5(5) . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.3(5) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.7(6) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.9(5) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C48 C53 H53 119.9 . . ?
C52 C53 C48 120.3(6) . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C31 119.5(4) . . ?
C59 C54 C31 122.6(5) . . ?
C59 C54 C55 117.9(5) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.1(5) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.3(6) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 119.9(5) . . ?
C59 C58 H58 120.0 . . ?
C54 C59 C58 120.4(5) . . ?
C54 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C86 116.1(4) . . ?
C85 C60 C61 125.4(4) . . ?
C85 C60 C86 118.5(4) . . ?
N12 C61 C60 125.1(4) . . ?
N12 C61 C62 109.6(4) . . ?
C60 C61 C62 125.4(4) . . ?
C61 C62 H62 126.1 . . ?
C63 C62 C61 107.8(4) . . ?
C63 C62 H62 126.1 . . ?
C62 C63 H63 126.6 . . ?
C62 C63 C64 106.8(4) . . ?
C64 C63 H63 126.6 . . ?
N12 C64 C63 109.9(4) . . ?
N12 C64 C65 124.8(4) . . ?
C65 C64 C63 125.1(4) . . ?
C64 C65 C98 116.6(4) . . ?
C66 C65 C64 125.5(4) . . ?
C66 C65 C98 117.9(4) . . ?
N11 C66 C65 125.0(4) . . ?
N11 C66 C67 109.6(4) . . ?
C65 C66 C67 125.4(4) . . ?
C66 C67 H67 126.1 . . ?
C68 C67 C66 107.7(4) . . ?
C68 C67 H67 126.1 . . ?
C67 C68 H68 126.2 . . ?
C67 C68 C69 107.6(4) . . ?
C69 C68 H68 126.2 . . ?
N11 C69 C68 108.5(4) . . ?
N11 C69 C70 125.7(4) . . ?
C70 C69 C68 125.8(4) . . ?
C69 C70 C71 117.0(4) . . ?
C69 C70 C77 125.6(4) . . ?
C77 C70 C71 117.4(4) . . ?
C72 C71 C70 120.4(5) . . ?
C76 C71 C70 122.1(5) . . ?
C76 C71 C72 117.4(6) . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(7) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.0 . . ?
C74 C73 C72 122.1(8) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 H74 120.8 . . ?
C73 C74 C75 118.5(6) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2(7) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 121.3(7) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
N14 C77 C70 125.5(4) . . ?
N14 C77 C78 108.9(4) . . ?
C70 C77 C78 125.6(4) . . ?
C77 C78 H78 126.4 . . ?
C79 C78 C77 107.2(4) . . ?
C79 C78 H78 126.4 . . ?
C78 C79 H79 126.0 . . ?
C78 C79 C80 108.0(4) . . ?
C80 C79 H79 126.0 . . ?
N14 C80 C79 109.5(4) . . ?
N14 C80 C81 125.2(4) . . ?
C81 C80 C79 125.3(4) . . ?
C80 C81 C92 117.3(4) . . ?
C82 C81 C80 124.9(4) . . ?
C82 C81 C92 117.7(4) . . ?
N13 C82 C81 126.4(4) . . ?
N13 C82 C83 108.7(4) . . ?
C81 C82 C83 124.9(4) . . ?
C82 C83 H83 126.0 . . ?
C84 C83 C82 108.0(4) . . ?
C84 C83 H83 126.0 . . ?
C83 C84 H84 126.2 . . ?
C83 C84 C85 107.7(4) . . ?
C85 C84 H84 126.2 . . ?
N13 C85 C60 126.1(4) . . ?
N13 C85 C84 108.2(4) . . ?
C60 C85 C84 125.8(4) . . ?
C87 C86 C60 119.1(5) . . ?
C87 C86 C91 119.3(5) . . ?
C91 C86 C60 121.5(5) . . ?
C86 C87 H87 120.5 . . ?
C86 C87 C88 119.0(5) . . ?
C88 C87 H87 120.5 . . ?
C87 C88 H88 119.5 . . ?
C89 C88 C87 121.1(6) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 119.8 . . ?
C88 C89 C90 120.3(5) . . ?
C90 C89 H89 119.8 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0(5) . . ?
C91 C90 H90 120.0 . . ?
C86 C91 C90 120.2(5) . . ?
C86 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C93 C92 C81 123.2(6) . . ?
C93 C92 C97 117.4(6) . . ?
C97 C92 C81 119.5(5) . . ?
C92 C93 H93 119.3 . . ?
C92 C93 C94 121.5(8) . . ?
C94 C93 H93 119.3 . . ?
C93 C94 H94 119.5 . . ?
C95 C94 C93 121.0(8) . . ?
C95 C94 H94 119.5 . . ?
C94 C95 H95 120.2 . . ?
C94 C95 C96 119.6(7) . . ?
C96 C95 H95 120.2 . . ?
C95 C96 H96 119.9 . . ?
C95 C96 C97 120.2(9) . . ?
C97 C96 H96 119.9 . . ?
C92 C97 C96 120.4(8) . . ?
C92 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
C99 C98 C65 120.7(5) . . ?
C103 C98 C65 120.5(5) . . ?
C103 C98 C99 118.7(5) . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.4(7) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 120.2 . . ?
C101 C100 C99 119.7(8) . . ?
C101 C100 H100 120.2 . . ?
C100 C101 H101 119.9 . . ?
C102 C101 C100 120.2(6) . . ?
C102 C101 H101 119.9 . . ?
C101 C102 H102 119.9 . . ?
C101 C102 C103 120.2(7) . . ?
C103 C102 H102 119.9 . . ?
C98 C103 C102 120.6(7) . . ?
C98 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
N7 C104 C105 109.0(4) . . ?
N7 C104 C135 126.0(4) . . ?
C135 C104 C105 124.9(4) . . ?
C104 C105 H105 126.0 . . ?
C106 C105 C104 108.0(4) . . ?
C106 C105 H105 126.0 . . ?
C105 C106 H106 126.4 . . ?
C105 C106 C107 107.1(4) . . ?
C107 C106 H106 126.4 . . ?
N7 C107 C106 109.5(4) . . ?
N7 C107 C108 124.9(4) . . ?
C108 C107 C106 125.4(4) . . ?
C107 C108 C109 117.9(4) . . ?
C115 C108 C107 124.8(4) . . ?
C115 C108 C109 117.3(4) . . ?
C110 C109 C108 119.9(5) . . ?
C110 C109 C114 118.4(5) . . ?
C114 C109 C108 121.6(4) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 C109 120.3(6) . . ?
C111 C110 H110 119.9 . . ?
C110 C111 H111 119.8 . . ?
C110 C111 C112 120.3(6) . . ?
C112 C111 H111 119.8 . . ?
C111 C112 H112 119.9 . . ?
C113 C112 C111 120.2(5) . . ?
C113 C112 H112 119.9 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 119.9(6) . . ?
C114 C113 H113 120.0 . . ?
C109 C114 C113 120.8(5) . . ?
C109 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
N8 C115 C108 125.7(4) . . ?
N8 C115 C116 109.3(4) . . ?
C108 C115 C116 125.0(4) . . ?
C115 C116 H116 126.3 . . ?
C117 C116 C115 107.3(4) . . ?
C117 C116 H116 126.3 . . ?
C116 C117 H117 126.5 . . ?
C116 C117 C118 107.0(4) . . ?
C118 C117 H117 126.5 . . ?
N8 C118 C117 109.1(4) . . ?
N8 C118 C119 126.0(4) . . ?
C119 C118 C117 124.9(4) . . ?
C118 C119 C120 117.1(4) . . ?
C118 C119 C126 125.7(5) . . ?
C126 C119 C120 117.1(5) . . ?
C121 C120 C119 120.2(5) . . ?
C125 C120 C119 122.5(5) . . ?
C125 C120 C121 117.3(5) . . ?
C120 C121 H121 119.3 . . ?
C120 C121 C122 121.4(6) . . ?
C122 C121 H121 119.3 . . ?
C121 C122 H122 120.3 . . ?
C123 C122 C121 119.5(6) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 120.1 . . ?
C124 C123 C122 119.7(6) . . ?
C124 C123 H123 120.1 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.2(6) . . ?
C125 C124 H124 119.9 . . ?
C120 C125 C124 121.9(6) . . ?
C120 C125 H125 119.0 . . ?
C124 C125 H125 119.0 . . ?
N9 C126 C119 125.7(5) . . ?
N9 C126 C127 110.0(4) . . ?
C119 C126 C127 124.4(5) . . ?
C126 C127 H127 126.4 . . ?
C128 C127 C126 107.1(4) . . ?
C128 C127 H127 126.4 . . ?
C127 C128 H128 126.2 . . ?
C127 C128 C129 107.6(4) . . ?
C129 C128 H128 126.2 . . ?
N9 C129 C128 109.2(4) . . ?
N9 C129 C130 124.9(5) . . ?
C130 C129 C128 125.8(4) . . ?
C129 C130 C142 115.7(4) . . ?
C131 C130 C129 125.9(4) . . ?
C131 C130 C142 118.3(4) . . ?
N10 C131 C130 124.5(4) . . ?
N10 C131 C132 109.2(4) . . ?
C130 C131 C132 126.3(4) . . ?
C131 C132 H132 126.0 . . ?
C133 C132 C131 108.1(4) . . ?
C133 C132 H132 126.0 . . ?
C132 C133 H133 126.3 . . ?
C132 C133 C134 107.3(5) . . ?
C134 C133 H133 126.3 . . ?
N10 C134 C133 108.9(4) . . ?
N10 C134 C135 125.6(4) . . ?
C135 C134 C133 125.5(5) . . ?
C104 C135 C134 125.7(4) . . ?
C104 C135 C136 117.4(4) . . ?
C134 C135 C136 116.8(4) . . ?
C137 C136 C135 119.3(4) . . ?
C141 C136 C135 122.4(5) . . ?
C141 C136 C137 118.2(5) . . ?
C136 C137 H137 119.8 . . ?
C136 C137 C138 120.4(5) . . ?
C138 C137 H137 119.8 . . ?
C137 C138 H138 119.8 . . ?
C139 C138 C137 120.4(6) . . ?
C139 C138 H138 119.8 . . ?
C138 C139 H139 120.2 . . ?
C140 C139 C138 119.7(6) . . ?
C140 C139 H139 120.2 . . ?
C139 C140 H140 119.8 . . ?
C139 C140 C141 120.5(6) . . ?
C141 C140 H140 119.8 . . ?
C136 C141 C140 120.7(5) . . ?
C136 C141 H141 119.6 . . ?
C140 C141 H141 119.6 . . ?
C143 C142 C130 120.8(5) . . ?
C143 C142 C147 118.8(5) . . ?
C147 C142 C130 120.5(5) . . ?
C142 C143 H143 119.8 . . ?
C142 C143 C144 120.3(5) . . ?
C144 C143 H143 119.8 . . ?
C143 C144 H144 119.8 . . ?
C145 C144 C143 120.4(6) . . ?
C145 C144 H144 119.8 . . ?
C144 C145 H145 120.2 . . ?
C146 C145 C144 119.6(6) . . ?
C146 C145 H145 120.2 . . ?
C145 C146 H146 119.5 . . ?
C145 C146 C147 121.0(6) . . ?
C147 C146 H146 119.5 . . ?
C142 C147 H147 120.0 . . ?
C146 C147 C142 119.9(6) . . ?
C146 C147 H147 120.0 . . ?
Cl1S C1S H1S 109.8 . . ?
Cl1S C1S Cl2S 107.5(6) . . ?
Cl1S C1S Cl3S 107.3(6) . . ?
Cl2S C1S H1S 109.8 . . ?
Cl3S C1S H1S 109.8 . . ?
Cl3S C1S Cl2S 112.6(6) . . ?
Cl4S C2S H2S 105.2 . . ?
Cl4S C2S Cl5S 112.6(6) . . ?
Cl4S C2S Cl6S 115.1(5) . . ?
Cl5S C2S H2S 105.2 . . ?
Cl5S C2S Cl6S 112.4(5) . . ?
Cl6S C2S H2S 105.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C4 C5 N1 -176.3(3) . . . . ?
Sb1 C6 C7 C8 -176.9(4) . . . . ?
Sb1 C6 C10 N2 179.8(3) . . . . ?
Sb1 C12 C13 C14 -175.1(5) . . . . ?
Zn1 N1 C1 C2 -158.1(4) . . . . ?
Zn1 N1 C5 C4 158.2(4) . . . . ?
Zn1 N4 C22 C21 1.8(7) . . . . ?
Zn1 N4 C22 C23 -177.6(3) . . . . ?
Zn1 N4 C25 C24 177.0(3) . . . . ?
Zn1 N4 C25 C26 -5.4(7) . . . . ?
Zn1 N5 C27 C26 13.1(7) . . . . ?
Zn1 N5 C27 C28 -167.6(3) . . . . ?
Zn1 N5 C30 C29 166.9(3) . . . . ?
Zn1 N5 C30 C31 -11.4(7) . . . . ?
Zn1 N6 C32 C31 4.5(7) . . . . ?
Zn1 N6 C32 C33 -174.1(3) . . . . ?
Zn1 N6 C35 C16 -4.0(7) . . . . ?
Zn1 N6 C35 C34 173.8(3) . . . . ?
Zn1 N15 C17 C16 18.7(7) . . . . ?
Zn1 N15 C17 C18 -162.2(3) . . . . ?
Zn1 N15 C20 C19 163.1(3) . . . . ?
Zn1 N15 C20 C21 -16.1(7) . . . . ?
N1 C1 C2 C3 0.2(9) . . . . ?
C1 N1 C5 C4 -1.4(7) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
Zn2 N2 C9 C8 179.3(4) . . . . ?
Zn2 N2 C10 C6 177.4(3) . . . . ?
Zn2 N7 C104 C105 169.0(3) . . . . ?
Zn2 N7 C104 C135 -7.5(7) . . . . ?
Zn2 N7 C107 C106 -168.4(3) . . . . ?
Zn2 N7 C107 C108 7.8(7) . . . . ?
Zn2 N8 C115 C108 -13.4(7) . . . . ?
Zn2 N8 C115 C116 170.1(3) . . . . ?
Zn2 N8 C118 C117 -171.4(3) . . . . ?
Zn2 N8 C118 C119 8.9(7) . . . . ?
Zn2 N9 C126 C119 0.5(7) . . . . ?
Zn2 N9 C126 C127 -178.3(3) . . . . ?
Zn2 N9 C129 C128 178.4(3) . . . . ?
Zn2 N9 C129 C130 1.6(7) . . . . ?
Zn2 N10 C131 C130 -7.5(7) . . . . ?
Zn2 N10 C131 C132 172.7(3) . . . . ?
Zn2 N10 C134 C133 -173.6(3) . . . . ?
Zn2 N10 C134 C135 8.2(7) . . . . ?
C2 C3 C4 Sb1 177.4(4) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
Zn3 N3 C11 C12 179.9(4) . . . . ?
Zn3 N3 C15 C14 179.6(5) . . . . ?
Zn3 N11 C66 C65 -1.5(7) . . . . ?
Zn3 N11 C66 C67 177.9(3) . . . . ?
Zn3 N11 C69 C68 -178.7(3) . . . . ?
Zn3 N11 C69 C70 3.3(7) . . . . ?
Zn3 N12 C61 C60 -14.9(7) . . . . ?
Zn3 N12 C61 C62 165.4(3) . . . . ?
Zn3 N12 C64 C63 -165.0(3) . . . . ?
Zn3 N12 C64 C65 18.7(7) . . . . ?
Zn3 N13 C82 C81 -7.1(8) . . . . ?
Zn3 N13 C82 C83 172.9(4) . . . . ?
Zn3 N13 C85 C60 6.2(8) . . . . ?
Zn3 N13 C85 C84 -173.8(4) . . . . ?
Zn3 N14 C77 C70 -8.9(7) . . . . ?
Zn3 N14 C77 C78 172.0(3) . . . . ?
Zn3 N14 C80 C79 -172.3(3) . . . . ?
Zn3 N14 C80 C81 9.7(7) . . . . ?
N3 C11 C12 Sb1 175.6(4) . . . . ?
N3 C11 C12 C13 0.9(7) . . . . ?
C3 C4 C5 N1 0.6(7) . . . . ?
N4 C22 C23 C24 1.0(5) . . . . ?
N4 C25 C26 C27 -4.0(8) . . . . ?
N4 C25 C26 C48 176.3(4) . . . . ?
N5 C27 C28 C29 0.2(6) . . . . ?
N5 C30 C31 C32 -1.3(8) . . . . ?
N5 C30 C31 C54 178.0(4) . . . . ?
C5 N1 C1 C2 1.1(8) . . . . ?
N6 C32 C33 C34 1.8(6) . . . . ?
C6 C7 C8 C9 -1.7(9) . . . . ?
C7 C6 C10 N2 3.8(7) . . . . ?
C7 C8 C9 N2 2.5(9) . . . . ?
N7 C104 C105 C106 -1.3(6) . . . . ?
N7 C104 C135 C134 -5.8(8) . . . . ?
N7 C104 C135 C136 171.1(4) . . . . ?
N7 C107 C108 C109 -174.0(4) . . . . ?
N7 C107 C108 C115 6.5(8) . . . . ?
N8 C115 C116 C117 2.7(6) . . . . ?
N8 C118 C119 C120 173.6(4) . . . . ?
N8 C118 C119 C126 -2.9(8) . . . . ?
C9 N2 C10 C6 -3.1(7) . . . . ?
N9 C126 C127 C128 0.4(6) . . . . ?
N9 C129 C130 C131 9.0(8) . . . . ?
N9 C129 C130 C142 -175.4(4) . . . . ?
C10 N2 C9 C8 -0.2(7) . . . . ?
C10 C6 C7 C8 -1.2(7) . . . . ?
N10 C131 C132 C133 0.6(6) . . . . ?
N10 C134 C135 C104 5.4(8) . . . . ?
N10 C134 C135 C136 -171.5(4) . . . . ?
N11 C66 C67 C68 -0.6(6) . . . . ?
N11 C69 C70 C71 -170.3(4) . . . . ?
N11 C69 C70 C77 6.1(8) . . . . ?
C11 N3 C15 C14 0.3(8) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C12 C13 C14 C15 -0.1(9) . . . . ?
N12 C61 C62 C63 -0.4(6) . . . . ?
N12 C64 C65 C66 -1.3(8) . . . . ?
N12 C64 C65 C98 177.8(4) . . . . ?
C13 C14 C15 N3 0.2(10) . . . . ?
N13 C82 C83 C84 1.5(7) . . . . ?
N14 C77 C78 C79 0.1(6) . . . . ?
N14 C80 C81 C82 4.4(9) . . . . ?
N14 C80 C81 C92 -177.3(5) . . . . ?
N15 C17 C18 C19 -1.8(6) . . . . ?
N15 C20 C21 C22 6.6(8) . . . . ?
N15 C20 C21 C36 -172.4(5) . . . . ?
C15 N3 C11 C12 -0.8(7) . . . . ?
C16 C17 C18 C19 177.2(5) . . . . ?
C16 C42 C43 C44 -176.3(5) . . . . ?
C16 C42 C45 C46 175.9(5) . . . . ?
C17 N15 C20 C19 -0.6(5) . . . . ?
C17 N15 C20 C21 -179.7(5) . . . . ?
C17 C16 C35 N6 -7.0(8) . . . . ?
C17 C16 C35 C34 175.5(5) . . . . ?
C17 C16 C42 C43 114.5(5) . . . . ?
C17 C16 C42 C45 -63.7(7) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C18 C19 C20 N15 -0.5(6) . . . . ?
C18 C19 C20 C21 178.6(5) . . . . ?
C19 C20 C21 C22 -172.4(5) . . . . ?
C19 C20 C21 C36 8.6(7) . . . . ?
C20 N15 C17 C16 -177.6(5) . . . . ?
C20 N15 C17 C18 1.4(5) . . . . ?
C20 C21 C22 N4 1.1(8) . . . . ?
C20 C21 C22 C23 -179.6(5) . . . . ?
C20 C21 C36 C37 -111.8(5) . . . . ?
C20 C21 C36 C41 64.3(7) . . . . ?
C21 C22 C23 C24 -178.4(5) . . . . ?
C21 C36 C37 C38 176.4(5) . . . . ?
C21 C36 C41 C40 -176.1(6) . . . . ?
C22 N4 C25 C24 0.0(5) . . . . ?
C22 N4 C25 C26 177.6(4) . . . . ?
C22 C21 C36 C37 69.1(6) . . . . ?
C22 C21 C36 C41 -114.8(6) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 N4 0.7(5) . . . . ?
C23 C24 C25 C26 -176.9(5) . . . . ?
C24 C25 C26 C27 173.3(5) . . . . ?
C24 C25 C26 C48 -6.4(7) . . . . ?
C25 N4 C22 C21 178.8(4) . . . . ?
C25 N4 C22 C23 -0.6(5) . . . . ?
C25 C26 C27 N5 -0.3(8) . . . . ?
C25 C26 C27 C28 -179.5(5) . . . . ?
C25 C26 C48 C49 -66.5(7) . . . . ?
C25 C26 C48 C53 110.8(6) . . . . ?
C26 C27 C28 C29 179.5(5) . . . . ?
C26 C48 C49 C50 177.8(5) . . . . ?
C26 C48 C53 C52 -177.9(5) . . . . ?
C27 N5 C30 C29 -0.6(5) . . . . ?
C27 N5 C30 C31 -178.9(5) . . . . ?
C27 C26 C48 C49 113.8(6) . . . . ?
C27 C26 C48 C53 -68.9(7) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C28 C29 C30 N5 0.7(6) . . . . ?
C28 C29 C30 C31 179.0(5) . . . . ?
C29 C30 C31 C32 -179.3(5) . . . . ?
C29 C30 C31 C54 -0.1(7) . . . . ?
C30 N5 C27 C26 -179.1(5) . . . . ?
C30 N5 C27 C28 0.2(5) . . . . ?
C30 C31 C32 N6 4.9(8) . . . . ?
C30 C31 C32 C33 -176.6(5) . . . . ?
C30 C31 C54 C55 -115.1(6) . . . . ?
C30 C31 C54 C59 64.0(7) . . . . ?
C31 C32 C33 C34 -176.8(5) . . . . ?
C31 C54 C55 C56 -176.7(5) . . . . ?
C31 C54 C59 C58 175.9(6) . . . . ?
C32 N6 C35 C16 -175.8(5) . . . . ?
C32 N6 C35 C34 2.0(6) . . . . ?
C32 C31 C54 C55 64.2(7) . . . . ?
C32 C31 C54 C59 -116.6(6) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 N6 -0.9(6) . . . . ?
C33 C34 C35 C16 177.0(5) . . . . ?
C35 N6 C32 C31 176.3(5) . . . . ?
C35 N6 C32 C33 -2.4(5) . . . . ?
C35 C16 C17 N15 -0.9(8) . . . . ?
C35 C16 C17 C18 -179.8(5) . . . . ?
C35 C16 C42 C43 -63.8(7) . . . . ?
C35 C16 C42 C45 118.0(6) . . . . ?
C36 C21 C22 N4 -179.9(4) . . . . ?
C36 C21 C22 C23 -0.5(7) . . . . ?
C36 C37 C38 C39 0.8(9) . . . . ?
C37 C36 C41 C40 0.2(9) . . . . ?
C37 C38 C39 C40 -2.1(11) . . . . ?
C38 C39 C40 C41 2.6(12) . . . . ?
C39 C40 C41 C36 -1.6(11) . . . . ?
C41 C36 C37 C38 0.2(8) . . . . ?
C42 C16 C17 N15 -179.1(4) . . . . ?
C42 C16 C17 C18 2.0(7) . . . . ?
C42 C16 C35 N6 171.2(5) . . . . ?
C42 C16 C35 C34 -6.4(8) . . . . ?
C42 C43 C44 C47 0.8(9) . . . . ?
C42 C45 C46 C47 0.0(8) . . . . ?
C43 C42 C45 C46 -2.3(8) . . . . ?
C43 C44 C47 C46 -3.1(9) . . . . ?
C45 C42 C43 C44 1.9(8) . . . . ?
C45 C46 C47 C44 2.7(9) . . . . ?
C48 C26 C27 N5 179.4(4) . . . . ?
C48 C26 C27 C28 0.2(8) . . . . ?
C48 C49 C50 C51 0.3(10) . . . . ?
C49 C48 C53 C52 -0.5(8) . . . . ?
C49 C50 C51 C52 -0.9(10) . . . . ?
C50 C51 C52 C53 0.8(9) . . . . ?
C51 C52 C53 C48 0.0(9) . . . . ?
C53 C48 C49 C50 0.4(9) . . . . ?
C54 C31 C32 N6 -174.4(4) . . . . ?
C54 C31 C32 C33 4.1(7) . . . . ?
C54 C55 C56 C57 -1.1(10) . . . . ?
C55 C54 C59 C58 -4.9(9) . . . . ?
C55 C56 C57 C58 -1.2(11) . . . . ?
C56 C57 C58 C59 0.3(11) . . . . ?
C57 C58 C59 C54 2.8(10) . . . . ?
C59 C54 C55 C56 4.1(9) . . . . ?
C60 C61 C62 C63 180.0(5) . . . . ?
C60 C86 C87 C88 -179.7(5) . . . . ?
C60 C86 C91 C90 179.8(5) . . . . ?
C61 N12 C64 C63 1.1(5) . . . . ?
C61 N12 C64 C65 -175.3(5) . . . . ?
C61 C60 C85 N13 -0.9(9) . . . . ?
C61 C60 C85 C84 179.1(5) . . . . ?
C61 C60 C86 C87 67.1(7) . . . . ?
C61 C60 C86 C91 -115.1(5) . . . . ?
C61 C62 C63 C64 1.0(6) . . . . ?
C62 C63 C64 N12 -1.3(6) . . . . ?
C62 C63 C64 C65 175.0(5) . . . . ?
C63 C64 C65 C66 -177.1(5) . . . . ?
C63 C64 C65 C98 2.0(7) . . . . ?
C64 N12 C61 C60 179.2(5) . . . . ?
C64 N12 C61 C62 -0.5(6) . . . . ?
C64 C65 C66 N11 -7.9(8) . . . . ?
C64 C65 C66 C67 172.8(5) . . . . ?
C64 C65 C98 C99 -80.8(6) . . . . ?
C64 C65 C98 C103 100.1(6) . . . . ?
C65 C66 C67 C68 178.8(5) . . . . ?
C65 C98 C99 C100 177.4(6) . . . . ?
C65 C98 C103 C102 -176.8(5) . . . . ?
C66 N11 C69 C68 -3.0(5) . . . . ?
C66 N11 C69 C70 179.0(5) . . . . ?
C66 C65 C98 C99 98.3(6) . . . . ?
C66 C65 C98 C103 -80.8(6) . . . . ?
C66 C67 C68 C69 -1.3(6) . . . . ?
C67 C68 C69 N11 2.7(6) . . . . ?
C67 C68 C69 C70 -179.3(5) . . . . ?
C68 C69 C70 C71 12.0(7) . . . . ?
C68 C69 C70 C77 -171.7(5) . . . . ?
C69 N11 C66 C65 -177.1(5) . . . . ?
C69 N11 C66 C67 2.2(5) . . . . ?
C69 C70 C71 C72 66.9(8) . . . . ?
C69 C70 C71 C76 -109.4(7) . . . . ?
C69 C70 C77 N14 -3.0(8) . . . . ?
C69 C70 C77 C78 175.9(5) . . . . ?
C70 C71 C72 C73 177.0(8) . . . . ?
C70 C71 C76 C75 -178.7(7) . . . . ?
C70 C77 C78 C79 -179.0(5) . . . . ?
C71 C70 C77 N14 173.3(5) . . . . ?
C71 C70 C77 C78 -7.7(8) . . . . ?
C71 C72 C73 C74 2.6(17) . . . . ?
C72 C71 C76 C75 4.9(12) . . . . ?
C72 C73 C74 C75 3.2(16) . . . . ?
C73 C74 C75 C76 -4.8(14) . . . . ?
C74 C75 C76 C71 0.7(13) . . . . ?
C76 C71 C72 C73 -6.5(13) . . . . ?
C77 N14 C80 C79 -0.9(6) . . . . ?
C77 N14 C80 C81 -178.9(5) . . . . ?
C77 C70 C71 C72 -109.7(7) . . . . ?
C77 C70 C71 C76 74.0(7) . . . . ?
C77 C78 C79 C80 -0.6(6) . . . . ?
C78 C79 C80 N14 1.0(6) . . . . ?
C78 C79 C80 C81 179.0(5) . . . . ?
C79 C80 C81 C82 -173.3(5) . . . . ?
C79 C80 C81 C92 4.9(8) . . . . ?
C80 N14 C77 C70 179.6(5) . . . . ?
C80 N14 C77 C78 0.5(5) . . . . ?
C80 C81 C82 N13 -5.7(9) . . . . ?
C80 C81 C82 C83 174.3(5) . . . . ?
C80 C81 C92 C93 -88.8(7) . . . . ?
C80 C81 C92 C97 90.9(7) . . . . ?
C81 C82 C83 C84 -178.6(6) . . . . ?
C81 C92 C93 C94 179.4(6) . . . . ?
C81 C92 C97 C96 -179.2(6) . . . . ?
C82 N13 C85 C60 179.6(5) . . . . ?
C82 N13 C85 C84 -0.4(6) . . . . ?
C82 C81 C92 C93 89.6(7) . . . . ?
C82 C81 C92 C97 -90.7(7) . . . . ?
C82 C83 C84 C85 -1.7(7) . . . . ?
C83 C84 C85 N13 1.3(7) . . . . ?
C83 C84 C85 C60 -178.6(6) . . . . ?
C85 N13 C82 C81 179.4(5) . . . . ?
C85 N13 C82 C83 -0.6(6) . . . . ?
C85 C60 C61 N12 5.5(8) . . . . ?
C85 C60 C61 C62 -174.9(5) . . . . ?
C85 C60 C86 C87 -113.1(6) . . . . ?
C85 C60 C86 C91 64.7(7) . . . . ?
C86 C60 C61 N12 -174.7(5) . . . . ?
C86 C60 C61 C62 4.9(8) . . . . ?
C86 C60 C85 N13 179.3(5) . . . . ?
C86 C60 C85 C84 -0.7(8) . . . . ?
C86 C87 C88 C89 -1.0(9) . . . . ?
C87 C86 C91 C90 -2.4(8) . . . . ?
C87 C88 C89 C90 -0.5(9) . . . . ?
C88 C89 C90 C91 0.5(9) . . . . ?
C89 C90 C91 C86 0.9(9) . . . . ?
C91 C86 C87 C88 2.4(8) . . . . ?
C92 C81 C82 N13 176.0(5) . . . . ?
C92 C81 C82 C83 -3.9(8) . . . . ?
C92 C93 C94 C95 -0.5(13) . . . . ?
C93 C92 C97 C96 0.5(10) . . . . ?
C93 C94 C95 C96 1.2(13) . . . . ?
C94 C95 C96 C97 -1.1(12) . . . . ?
C95 C96 C97 C92 0.2(11) . . . . ?
C97 C92 C93 C94 -0.4(11) . . . . ?
C98 C65 C66 N11 173.0(4) . . . . ?
C98 C65 C66 C67 -6.2(7) . . . . ?
C98 C99 C100 C101 1.7(12) . . . . ?
C99 C98 C103 C102 4.0(9) . . . . ?
C99 C100 C101 C102 -0.3(12) . . . . ?
C100 C101 C102 C103 0.8(11) . . . . ?
C101 C102 C103 C98 -2.7(10) . . . . ?
C103 C98 C99 C100 -3.5(9) . . . . ?
C104 N7 C107 C106 -1.1(5) . . . . ?
C104 N7 C107 C108 175.1(4) . . . . ?
C104 C105 C106 C107 0.5(6) . . . . ?
C104 C135 C136 C137 -106.7(5) . . . . ?
C104 C135 C136 C141 69.8(6) . . . . ?
C105 C104 C135 C134 178.2(5) . . . . ?
C105 C104 C135 C136 -4.9(7) . . . . ?
C105 C106 C107 N7 0.4(6) . . . . ?
C105 C106 C107 C108 -175.8(5) . . . . ?
C106 C107 C108 C109 1.6(7) . . . . ?
C106 C107 C108 C115 -177.9(5) . . . . ?
C107 N7 C104 C105 1.4(5) . . . . ?
C107 N7 C104 C135 -175.0(5) . . . . ?
C107 C108 C109 C110 118.5(6) . . . . ?
C107 C108 C109 C114 -63.0(7) . . . . ?
C107 C108 C115 N8 -3.5(8) . . . . ?
C107 C108 C115 C116 172.5(5) . . . . ?
C108 C109 C110 C111 179.4(5) . . . . ?
C108 C109 C114 C113 -179.7(5) . . . . ?
C108 C115 C116 C117 -173.8(5) . . . . ?
C109 C108 C115 N8 177.0(4) . . . . ?
C109 C108 C115 C116 -7.0(7) . . . . ?
C109 C110 C111 C112 0.4(10) . . . . ?
C110 C109 C114 C113 -1.2(8) . . . . ?
C110 C111 C112 C113 -1.4(10) . . . . ?
C111 C112 C113 C114 1.1(9) . . . . ?
C112 C113 C114 C109 0.2(9) . . . . ?
C114 C109 C110 C111 0.8(8) . . . . ?
C115 N8 C118 C117 1.1(5) . . . . ?
C115 N8 C118 C119 -178.7(5) . . . . ?
C115 C108 C109 C110 -61.9(7) . . . . ?
C115 C108 C109 C114 116.6(6) . . . . ?
C115 C116 C117 C118 -2.0(6) . . . . ?
C116 C117 C118 N8 0.6(6) . . . . ?
C116 C117 C118 C119 -179.6(5) . . . . ?
C117 C118 C119 C120 -6.1(7) . . . . ?
C117 C118 C119 C126 177.4(5) . . . . ?
C118 N8 C115 C108 174.1(5) . . . . ?
C118 N8 C115 C116 -2.3(5) . . . . ?
C118 C119 C120 C121 -86.4(7) . . . . ?
C118 C119 C120 C125 94.0(6) . . . . ?
C118 C119 C126 N9 -2.2(8) . . . . ?
C118 C119 C126 C127 176.4(5) . . . . ?
C119 C120 C121 C122 -179.6(6) . . . . ?
C119 C120 C125 C124 179.7(5) . . . . ?
C119 C126 C127 C128 -178.4(5) . . . . ?
C120 C119 C126 N9 -178.7(4) . . . . ?
C120 C119 C126 C127 0.0(7) . . . . ?
C120 C121 C122 C123 0.2(11) . . . . ?
C121 C120 C125 C124 0.0(9) . . . . ?
C121 C122 C123 C124 -0.5(11) . . . . ?
C122 C123 C124 C125 0.6(10) . . . . ?
C123 C124 C125 C120 -0.3(10) . . . . ?
C125 C120 C121 C122 0.0(10) . . . . ?
C126 N9 C129 C128 1.0(5) . . . . ?
C126 N9 C129 C130 -175.8(5) . . . . ?
C126 C119 C120 C121 90.4(6) . . . . ?
C126 C119 C120 C125 -89.2(6) . . . . ?
C126 C127 C128 C129 0.2(6) . . . . ?
C127 C128 C129 N9 -0.8(6) . . . . ?
C127 C128 C129 C130 176.0(5) . . . . ?
C128 C129 C130 C131 -167.3(5) . . . . ?
C128 C129 C130 C142 8.3(7) . . . . ?
C129 N9 C126 C119 177.9(5) . . . . ?
C129 N9 C126 C127 -0.8(5) . . . . ?
C129 C130 C131 N10 -5.8(8) . . . . ?
C129 C130 C131 C132 174.0(5) . . . . ?
C129 C130 C142 C143 65.3(7) . . . . ?
C129 C130 C142 C147 -114.9(6) . . . . ?
C130 C131 C132 C133 -179.2(5) . . . . ?
C130 C142 C143 C144 -178.7(5) . . . . ?
C130 C142 C147 C146 179.2(5) . . . . ?
C131 N10 C134 C133 -1.1(5) . . . . ?
C131 N10 C134 C135 -179.3(5) . . . . ?
C131 C130 C142 C143 -118.7(6) . . . . ?
C131 C130 C142 C147 61.1(7) . . . . ?
C131 C132 C133 C134 -1.3(6) . . . . ?
C132 C133 C134 N10 1.5(6) . . . . ?
C132 C133 C134 C135 179.7(5) . . . . ?
C133 C134 C135 C104 -172.5(5) . . . . ?
C133 C134 C135 C136 10.6(8) . . . . ?
C134 N10 C131 C130 -179.8(5) . . . . ?
C134 N10 C131 C132 0.3(5) . . . . ?
C134 C135 C136 C137 70.5(6) . . . . ?
C134 C135 C136 C141 -113.1(6) . . . . ?
C135 C104 C105 C106 175.3(5) . . . . ?
C135 C136 C137 C138 174.7(5) . . . . ?
C135 C136 C141 C140 -175.8(5) . . . . ?
C136 C137 C138 C139 1.5(8) . . . . ?
C137 C136 C141 C140 0.8(8) . . . . ?
C137 C138 C139 C140 0.2(9) . . . . ?
C138 C139 C140 C141 -1.4(10) . . . . ?
C139 C140 C141 C136 0.9(10) . . . . ?
C141 C136 C137 C138 -1.9(8) . . . . ?
C142 C130 C131 N10 178.7(5) . . . . ?
C142 C130 C131 C132 -1.5(8) . . . . ?
C142 C143 C144 C145 -0.4(9) . . . . ?
C143 C142 C147 C146 -1.0(9) . . . . ?
C143 C144 C145 C146 -1.1(9) . . . . ?
C144 C145 C146 C147 1.5(10) . . . . ?
C145 C146 C147 C142 -0.5(10) . . . . ?
C147 C142 C143 C144 1.5(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 449 electrons were found in a volume of 1379 cubic angstroms in 2 voids per unit cell. 
The crystallization solvent was CHCl3/hexane and this is consistent with the presence of roughly 8 CHCl3 per unit cell (i.e, 4 CHCl3, per formula unit) which account for 464 electrons per unit cell.
The crystals were observed to lose solvent very quickly during the preparation of the sample, and therefore the exact amount of CHCl3 is expected to vary among crystals due to partial loss of CHCl3.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1139.2 344.9 '6 CHCl3'
2 -0.040 0.208 0.721 120.4 51.9 '1 CHCl3'
3 0.040 0.792 0.279 120.4 51.6 '1 CHCl3'
4 0.438 0.115 0.333 9.3 0.0 ?
5 0.562 0.885 0.667 9.3 0.0 ?

_smtbx_masks_void_probe_radius   1.25
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_1Zn-open
_database_code_depnum_ccdc_archive 'CCDC 2195696'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_1Zn-open            
;
PROBLEM: Large Average Ueq of Residue Including Cl1S 0.310 Check
RESPONSE: This is due to a CHCl3 solvent molecule that presents 
an incipient disorder.
;
_vrf_PLAT910_1Zn-open            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17 Note
RESPONSE: The unit cell is relatively large, and these low angle reflections 
are probably missing due to the beamstop and/or were overflows.
;
# end Validation Reply Form
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C147 H96 N15 Sb Zn3, C H Cl3'
_chemical_formula_sum            'C148 H97 Cl3 N15 Sb Zn3'
_chemical_formula_weight         2509.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5963(3)
_cell_length_b                   21.0912(5)
_cell_length_c                   28.0154(6)
_cell_angle_alpha                86.6057(18)
_cell_angle_beta                 79.266(2)
_cell_angle_gamma                77.064(2)
_cell_volume                     6560.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17567
_cell_measurement_temperature    180.1(2)
_cell_measurement_theta_max      25.0270
_cell_measurement_theta_min      2.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2564
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 4 0.1270
-1 -5 3 0.1687
-1 5 -4 0.1576
0 -3 -5 0.1467
5 5 -3 0.1935
-5 -1 0 0.3190
5 1 0 0.2120
0 5 -4 0.1270
0 3 5 0.0557

_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.202
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43227
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      180.1(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  37.00   1.00   19.53    --   12.36 -57.00 150.00   93
  2  ω    -14.00  76.00   1.00   19.53    --   12.36  77.00  60.00   90
  3  ω    -13.00  85.00   1.00   19.53    --   12.36  57.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18212
_reflns_number_total             23158
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         23158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+12.6027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1409
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1S(H1S)
1.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23), C24(H24),
 C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C42(H42), C43(H43), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C75(H75), C76(H76), C80(H80), C81(H81),
 C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C91(H91), C92(H92), C93(H93),
  C94(H94), C95(H95), C97(H97), C98(H98), C102(H102), C103(H103), C104(H104),
 C105(H105), C106(H106), C108(H108), C109(H109), C113(H113), C114(H114),
 C115(H115), C116(H116), C117(H117), C119(H119), C120(H120), C124(H124),
 C125(H125), C126(H126), C127(H127), C128(H128), C130(H130), C131(H131),
 C135(H135), C136(H136), C137(H137), C138(H138), C139(H139), C141(H141),
 C143(H143), C147(H147), C148(H148), C149(H149), C150(H150), C151(H151),
 C153(H153), C154(H154), C158(H158), C159(H159), C160(H160), C161(H161),
 C162(H162), C164(H164), C165(H165), C169(H169), C170(H170), C171(H171),
 C172(H172), C173(H173)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.51889(3) 0.27624(2) 0.27628(2) 0.02466(8) Uani 1 1 d . . . . .
Zn1 Zn 0.89060(4) 0.19025(2) 0.40686(2) 0.02431(12) Uani 1 1 d . . . . .
Zn2 Zn 0.55417(4) 0.53687(2) 0.18243(2) 0.02233(11) Uani 1 1 d . . . . .
Zn3 Zn 0.65106(4) 0.06410(2) 0.12404(2) 0.02487(12) Uani 1 1 d . . . . .
N1 N 0.8496(3) 0.20097(16) 0.33246(12) 0.0274(8) Uani 1 1 d . . . . .
N2 N 0.5413(3) 0.43717(15) 0.17315(12) 0.0267(8) Uani 1 1 d . . . . .
N3 N 0.5204(3) 0.11460(15) 0.18334(12) 0.0268(8) Uani 1 1 d . . . . .
N4 N 1.0448(3) 0.22797(15) 0.39156(12) 0.0241(7) Uani 1 1 d . . . . .
N5 N 0.7918(3) 0.28209(15) 0.42800(12) 0.0252(7) Uani 1 1 d . . . . .
N6 N 0.7473(3) 0.15236(15) 0.44218(12) 0.0268(8) Uani 1 1 d . . . . .
N7 N 1.0009(3) 0.09852(15) 0.40702(12) 0.0277(8) Uani 1 1 d . . . . .
N8 N 0.7236(3) 0.53154(15) 0.14150(12) 0.0246(7) Uani 1 1 d . . . . .
N9 N 0.4821(3) 0.58377(15) 0.12500(11) 0.0234(7) Uani 1 1 d . . . . .
N10 N 0.3919(3) 0.57194(15) 0.22752(12) 0.0261(8) Uani 1 1 d . . . . .
N11 N 0.6327(3) 0.51306(15) 0.24339(12) 0.0249(7) Uani 1 1 d . . . . .
N12 N 0.6140(3) 0.13562(15) 0.07170(12) 0.0268(8) Uani 1 1 d . . . . .
N13 N 0.8012(3) 0.09920(15) 0.12937(12) 0.0264(8) Uani 1 1 d . . . . .
N14 N 0.7170(3) -0.01904(15) 0.16117(13) 0.0281(8) Uani 1 1 d . . . . .
N15 N 0.5325(3) 0.01673(15) 0.10250(12) 0.0271(8) Uani 1 1 d . . . . .
C11 C 0.7059(4) 0.23575(18) 0.27853(14) 0.0251(9) Uani 1 1 d . . . . .
C12 C 0.7366(4) 0.22224(19) 0.32430(15) 0.0281(9) Uani 1 1 d . . . . .
H12 H 0.673335 0.228454 0.351677 0.034 Uiso 1 1 calc R U . . .
C13 C 0.9383(4) 0.1939(2) 0.29364(16) 0.0361(11) Uani 1 1 d . . . . .
H13 H 1.019027 0.179725 0.298511 0.043 Uiso 1 1 calc R U . . .
C14 C 0.9166(4) 0.2064(2) 0.24696(17) 0.0430(12) Uani 1 1 d . . . . .
H14 H 0.981575 0.200994 0.220246 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7996(4) 0.2269(2) 0.23928(16) 0.0361(11) Uani 1 1 d . . . . .
H15 H 0.783616 0.234912 0.207164 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5374(4) 0.33051(18) 0.20833(15) 0.0256(9) Uani 1 1 d . . . . .
C22 C 0.5441(4) 0.39504(19) 0.21049(15) 0.0278(9) Uani 1 1 d . . . . .
H22 H 0.551101 0.410343 0.240813 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5305(4) 0.4154(2) 0.13063(15) 0.0307(10) Uani 1 1 d . . . . .
H23 H 0.527848 0.444931 0.103689 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5230(5) 0.3528(2) 0.12400(16) 0.0391(11) Uani 1 1 d . . . . .
H24 H 0.515755 0.339263 0.093160 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5263(4) 0.3094(2) 0.16344(15) 0.0332(10) Uani 1 1 d . . . . .
H25 H 0.521063 0.265688 0.159796 0.040 Uiso 1 1 calc R U . . .
C31 C 0.4712(4) 0.19960(18) 0.24222(15) 0.0263(9) Uani 1 1 d . . . . .
C32 C 0.5521(4) 0.15501(18) 0.21117(15) 0.0269(9) Uani 1 1 d . . . . .
H32 H 0.635454 0.152959 0.209504 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4029(4) 0.1158(2) 0.18748(16) 0.0339(10) Uani 1 1 d . . . . .
H33 H 0.378851 0.086886 0.168494 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3150(4) 0.1575(2) 0.21828(16) 0.0367(11) Uani 1 1 d . . . . .
H34 H 0.232510 0.156800 0.220698 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3497(4) 0.2001(2) 0.24540(16) 0.0320(10) Uani 1 1 d . . . . .
H35 H 0.290787 0.229833 0.266224 0.038 Uiso 1 1 calc R U . . .
C41 C 1.1245(4) 0.08201(19) 0.39184(15) 0.0264(9) Uani 1 1 d . . . . .
C42 C 1.1642(4) 0.0123(2) 0.39623(16) 0.0333(10) Uani 1 1 d . . . . .
H42 H 1.244922 -0.011654 0.388856 0.040 Uiso 1 1 calc R U . . .
C43 C 1.0669(4) -0.0128(2) 0.41258(16) 0.0318(10) Uani 1 1 d . . . . .
H43 H 1.065956 -0.057552 0.418406 0.038 Uiso 1 1 calc R U . . .
C44 C 0.9638(4) 0.04120(19) 0.41961(15) 0.0291(9) Uani 1 1 d . . . . .
C45 C 0.8454(4) 0.03573(19) 0.43832(15) 0.0298(10) Uani 1 1 d . . . . .
C46 C 0.8216(4) -0.0311(2) 0.44572(18) 0.0379(11) Uani 1 1 d . . . . .
C47 C 0.8536(7) -0.0718(2) 0.4830(2) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.893474 -0.057512 0.505689 0.083 Uiso 1 1 calc R U . . .
C48 C 0.8291(8) -0.1339(3) 0.4886(2) 0.087(3) Uani 1 1 d . . . . .
H48 H 0.851193 -0.161527 0.514983 0.104 Uiso 1 1 calc R U . . .
C49 C 0.7722(6) -0.1547(3) 0.4551(3) 0.084(2) Uani 1 1 d . . . . .
H49 H 0.755814 -0.197050 0.458075 0.100 Uiso 1 1 calc R U . . .
C50 C 0.7406(9) -0.1154(3) 0.4190(4) 0.141(5) Uani 1 1 d . . . . .
H50 H 0.700002 -0.129415 0.396426 0.170 Uiso 1 1 calc R U . . .
C51 C 0.7661(8) -0.0536(3) 0.4136(4) 0.112(4) Uani 1 1 d . . . . .
H51 H 0.744377 -0.026617 0.386931 0.134 Uiso 1 1 calc R U . . .
C52 C 0.7469(4) 0.0876(2) 0.45088(16) 0.0308(10) Uani 1 1 d . . . . .
C53 C 0.6299(4) 0.0814(2) 0.47633(18) 0.0407(12) Uani 1 1 d . . . . .
H53 H 0.605693 0.041783 0.486439 0.049 Uiso 1 1 calc R U . . .
C54 C 0.5613(4) 0.1414(2) 0.48317(18) 0.0396(11) Uani 1 1 d . . . . .
H54 H 0.479905 0.152314 0.499165 0.047 Uiso 1 1 calc R U . . .
C55 C 0.6340(4) 0.1863(2) 0.46177(15) 0.0289(9) Uani 1 1 d . . . . .
C56 C 0.5961(4) 0.2546(2) 0.46195(14) 0.0271(9) Uani 1 1 d . . . . .
C57 C 0.4678(4) 0.28289(19) 0.48379(15) 0.0297(10) Uani 1 1 d . . . . .
C58 C 0.4398(5) 0.3156(2) 0.52716(17) 0.0450(12) Uani 1 1 d . . . . .
H58 H 0.502470 0.320925 0.543090 0.054 Uiso 1 1 calc R U . . .
C59 C 0.3213(5) 0.3407(3) 0.54754(19) 0.0539(15) Uani 1 1 d . . . . .
H59 H 0.303331 0.362972 0.577423 0.065 Uiso 1 1 calc R U . . .
C60 C 0.2303(5) 0.3338(2) 0.52529(18) 0.0425(12) Uani 1 1 d . . . . .
H60 H 0.149033 0.350084 0.539955 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2566(4) 0.3034(2) 0.48179(19) 0.0451(12) Uani 1 1 d . . . . .
H61 H 0.193400 0.299728 0.465580 0.054 Uiso 1 1 calc R U . . .
C62 C 0.3746(4) 0.2780(2) 0.46110(17) 0.0392(11) Uani 1 1 d . . . . .
H62 H 0.391699 0.256767 0.430802 0.047 Uiso 1 1 calc R U . . .
C63 C 0.6701(4) 0.29836(19) 0.44512(14) 0.0260(9) Uani 1 1 d . . . . .
C64 C 0.6304(4) 0.3683(2) 0.44440(15) 0.0295(10) Uani 1 1 d . . . . .
H64 H 0.550303 0.392443 0.453566 0.035 Uiso 1 1 calc R U . . .
C65 C 0.7289(4) 0.39290(19) 0.42819(14) 0.0275(9) Uani 1 1 d . . . . .
H65 H 0.730798 0.437707 0.424028 0.033 Uiso 1 1 calc R U . . .
C66 C 0.8309(4) 0.33886(18) 0.41833(14) 0.0244(9) Uani 1 1 d . . . . .
C67 C 0.9488(4) 0.34488(19) 0.40084(14) 0.0255(9) Uani 1 1 d . . . . .
C68 C 0.9713(4) 0.41214(19) 0.39736(15) 0.0274(9) Uani 1 1 d . . . . .
C69 C 0.9497(4) 0.4479(2) 0.43968(16) 0.0319(10) Uani 1 1 d . . . . .
H69 H 0.924219 0.428690 0.470232 0.038 Uiso 1 1 calc R U . . .
C70 C 0.9652(5) 0.5115(2) 0.43730(17) 0.0384(11) Uani 1 1 d . . . . .
H70 H 0.950663 0.535460 0.466285 0.046 Uiso 1 1 calc R U . . .
C71 C 1.0016(5) 0.5401(2) 0.39317(17) 0.0400(12) Uani 1 1 d . . . . .
H71 H 1.011154 0.583833 0.391675 0.048 Uiso 1 1 calc R U . . .
C72 C 1.0240(4) 0.5051(2) 0.35137(17) 0.0384(11) Uani 1 1 d . . . . .
H72 H 1.048969 0.524666 0.320921 0.046 Uiso 1 1 calc R U . . .
C73 C 1.0102(4) 0.4411(2) 0.35339(16) 0.0328(10) Uani 1 1 d . . . . .
H73 H 1.027586 0.417015 0.324351 0.039 Uiso 1 1 calc R U . . .
C74 C 1.0475(4) 0.29284(19) 0.38803(14) 0.0257(9) Uani 1 1 d . . . . .
C75 C 1.1692(4) 0.2998(2) 0.37014(15) 0.0305(10) Uani 1 1 d . . . . .
H75 H 1.195885 0.339412 0.364296 0.037 Uiso 1 1 calc R U . . .
C76 C 1.2380(4) 0.2391(2) 0.36332(15) 0.0302(10) Uani 1 1 d . . . . .
H76 H 1.322128 0.228271 0.351604 0.036 Uiso 1 1 calc R U . . .
C77 C 1.1609(4) 0.19384(19) 0.37697(14) 0.0259(9) Uani 1 1 d . . . . .
C78 C 1.1989(4) 0.12562(19) 0.37637(15) 0.0276(9) Uani 1 1 d . . . . .
C79 C 1.3303(4) 0.0975(2) 0.35726(16) 0.0311(10) Uani 1 1 d . . . . .
C80 C 1.4199(4) 0.1084(2) 0.37990(18) 0.0421(12) Uani 1 1 d . . . . .
H80 H 1.399441 0.132034 0.409214 0.051 Uiso 1 1 calc R U . . .
C81 C 1.5400(5) 0.0848(3) 0.3599(2) 0.0547(14) Uani 1 1 d . . . . .
H81 H 1.601189 0.094141 0.374895 0.066 Uiso 1 1 calc R U . . .
C82 C 1.5713(5) 0.0481(3) 0.3187(2) 0.0562(15) Uani 1 1 d . . . . .
H82 H 1.653596 0.031691 0.305493 0.067 Uiso 1 1 calc R U . . .
C83 C 1.4820(5) 0.0352(2) 0.29662(18) 0.0452(13) Uani 1 1 d . . . . .
H83 H 1.502490 0.009054 0.268538 0.054 Uiso 1 1 calc R U . . .
C84 C 1.3628(4) 0.0607(2) 0.31570(16) 0.0352(11) Uani 1 1 d . . . . .
H84 H 1.301846 0.052681 0.299906 0.042 Uiso 1 1 calc R U . . .
C85 C 0.7493(4) 0.4813(2) 0.24268(15) 0.0299(10) Uani 1 1 d . . . . .
C86 C 0.7610(4) 0.4514(3) 0.28961(16) 0.0438(12) Uani 1 1 d . . . . .
H86 H 0.832460 0.426283 0.298862 0.053 Uiso 1 1 calc R U . . .
C87 C 0.6519(5) 0.4659(2) 0.31781(17) 0.0434(12) Uani 1 1 d . . . . .
H87 H 0.631833 0.452410 0.350706 0.052 Uiso 1 1 calc R U . . .
C88 C 0.5717(4) 0.5050(2) 0.28948(15) 0.0293(9) Uani 1 1 d . . . . .
C89 C 0.4481(4) 0.5302(2) 0.30593(15) 0.0292(9) Uani 1 1 d . . . . .
C90 C 0.4026(4) 0.5196(2) 0.35849(15) 0.0330(10) Uani 1 1 d . . . . .
C91 C 0.4366(7) 0.5494(3) 0.39438(19) 0.074(2) Uani 1 1 d . . . . .
H91 H 0.488381 0.578921 0.385671 0.088 Uiso 1 1 calc R U . . .
C92 C 0.3962(8) 0.5370(4) 0.4430(2) 0.084(2) Uani 1 1 d . . . . .
H92 H 0.420291 0.558320 0.467241 0.101 Uiso 1 1 calc R U . . .
C93 C 0.3228(5) 0.4949(3) 0.45650(19) 0.0562(15) Uani 1 1 d . . . . .
H93 H 0.292491 0.488115 0.489872 0.067 Uiso 1 1 calc R U . . .
C94 C 0.2934(5) 0.4631(3) 0.4222(2) 0.0577(15) Uani 1 1 d . . . . .
H94 H 0.245101 0.431957 0.431456 0.069 Uiso 1 1 calc R U . . .
C95 C 0.3326(5) 0.4749(2) 0.37304(18) 0.0474(13) Uani 1 1 d . . . . .
H95 H 0.310664 0.451706 0.349301 0.057 Uiso 1 1 calc R U . . .
C96 C 0.3672(4) 0.56358(19) 0.27681(15) 0.0283(9) Uani 1 1 d . . . . .
C97 C 0.2434(4) 0.5945(2) 0.29476(17) 0.0365(11) Uani 1 1 d . . . . .
H97 H 0.203815 0.596087 0.327700 0.044 Uiso 1 1 calc R U . . .
C98 C 0.1946(4) 0.6207(2) 0.25608(16) 0.0345(10) Uani 1 1 d . . . . .
H98 H 0.114320 0.644341 0.256615 0.041 Uiso 1 1 calc R U . . .
C99 C 0.2871(4) 0.60620(18) 0.21389(15) 0.0270(9) Uani 1 1 d . . . . .
C100 C 0.2729(4) 0.62513(18) 0.16610(15) 0.0270(9) Uani 1 1 d . . . . .
C101 C 0.1521(4) 0.6633(2) 0.15827(16) 0.0305(10) Uani 1 1 d . . . . .
C102 C 0.1234(5) 0.7306(2) 0.1610(3) 0.0652(18) Uani 1 1 d . . . . .
H102 H 0.180751 0.752853 0.168183 0.078 Uiso 1 1 calc R U . . .
C103 C 0.0121(6) 0.7658(3) 0.1535(3) 0.077(2) Uani 1 1 d . . . . .
H103 H -0.005931 0.811885 0.155449 0.092 Uiso 1 1 calc R U . . .
C104 C -0.0726(5) 0.7351(3) 0.1432(2) 0.0533(14) Uani 1 1 d . . . . .
H104 H -0.149084 0.759561 0.138361 0.064 Uiso 1 1 calc R U . . .
C105 C -0.0460(5) 0.6692(3) 0.1399(2) 0.0520(14) Uani 1 1 d . . . . .
H105 H -0.104179 0.647575 0.132715 0.062 Uiso 1 1 calc R U . . .
C106 C 0.0652(4) 0.6333(2) 0.14703(18) 0.0396(11) Uani 1 1 d . . . . .
H106 H 0.082672 0.587356 0.144188 0.047 Uiso 1 1 calc R U . . .
C107 C 0.3637(4) 0.61388(18) 0.12513(15) 0.0256(9) Uani 1 1 d . . . . .
C108 C 0.3487(4) 0.6346(2) 0.07617(16) 0.0330(10) Uani 1 1 d . . . . .
H108 H 0.275861 0.656214 0.066125 0.040 Uiso 1 1 calc R U . . .
C109 C 0.4574(4) 0.6175(2) 0.04729(16) 0.0321(10) Uani 1 1 d . . . . .
H109 H 0.475148 0.624643 0.013169 0.038 Uiso 1 1 calc R U . . .
C110 C 0.5411(4) 0.58655(18) 0.07791(14) 0.0251(9) Uani 1 1 d . . . . .
C111 C 0.6659(4) 0.56729(18) 0.06224(14) 0.0242(9) Uani 1 1 d . . . . .
C112 C 0.7092(4) 0.57320(19) 0.00886(14) 0.0272(9) Uani 1 1 d . . . . .
C113 C 0.7574(5) 0.6251(2) -0.01115(16) 0.0391(11) Uani 1 1 d . . . . .
H113 H 0.769075 0.656262 0.009562 0.047 Uiso 1 1 calc R U . . .
C114 C 0.7892(5) 0.6322(3) -0.06153(18) 0.0501(14) Uani 1 1 d . . . . .
H114 H 0.823122 0.667763 -0.074984 0.060 Uiso 1 1 calc R U . . .
C115 C 0.7709(4) 0.5873(3) -0.09146(17) 0.0471(13) Uani 1 1 d . . . . .
H115 H 0.789953 0.592596 -0.125725 0.057 Uiso 1 1 calc R U . . .
C116 C 0.7252(5) 0.5348(3) -0.07202(17) 0.0481(13) Uani 1 1 d . . . . .
H116 H 0.714984 0.503287 -0.092860 0.058 Uiso 1 1 calc R U . . .
C117 C 0.6941(4) 0.5276(2) -0.02233(16) 0.0378(11) Uani 1 1 d . . . . .
H117 H 0.662096 0.491275 -0.009192 0.045 Uiso 1 1 calc R U . . .
C118 C 0.7511(4) 0.54427(18) 0.09266(14) 0.0238(9) Uani 1 1 d . . . . .
C119 C 0.8795(4) 0.52758(19) 0.07666(15) 0.0284(9) Uani 1 1 d . . . . .
H119 H 0.921667 0.532708 0.044691 0.034 Uiso 1 1 calc R U . . .
C120 C 0.9280(4) 0.50336(19) 0.11571(15) 0.0288(9) Uani 1 1 d . . . . .
H120 H 1.011211 0.487866 0.116385 0.035 Uiso 1 1 calc R U . . .
C121 C 0.8307(4) 0.50521(18) 0.15635(14) 0.0248(9) Uani 1 1 d . . . . .
C122 C 0.8436(4) 0.47959(19) 0.20265(15) 0.0273(9) Uani 1 1 d . . . . .
C123 C 0.9670(4) 0.4456(2) 0.21075(14) 0.0279(9) Uani 1 1 d . . . . .
C124 C 1.0010(5) 0.3790(2) 0.2101(2) 0.0490(13) Uani 1 1 d . . . . .
H124 H 0.946385 0.354327 0.203861 0.059 Uiso 1 1 calc R U . . .
C125 C 1.1139(5) 0.3470(2) 0.2185(2) 0.0539(14) Uani 1 1 d . . . . .
H125 H 1.135347 0.300833 0.218597 0.065 Uiso 1 1 calc R U . . .
C126 C 1.1949(5) 0.3821(3) 0.22676(17) 0.0455(13) Uani 1 1 d . . . . .
H126 H 1.272771 0.360314 0.231872 0.055 Uiso 1 1 calc R U . . .
C127 C 1.1622(4) 0.4489(3) 0.22754(16) 0.0403(11) Uani 1 1 d . . . . .
H127 H 1.217556 0.473385 0.233233 0.048 Uiso 1 1 calc R U . . .
C128 C 1.0481(4) 0.4805(2) 0.22000(15) 0.0342(10) Uani 1 1 d . . . . .
H128 H 1.025518 0.526663 0.221200 0.041 Uiso 1 1 calc R U . . .
C129 C 0.6684(4) 0.18691(19) 0.05923(15) 0.0269(9) Uani 1 1 d . . . . .
C130 C 0.6051(4) 0.2304(2) 0.02626(16) 0.0335(10) Uani 1 1 d . . . . .
H130 H 0.623808 0.269869 0.012423 0.040 Uiso 1 1 calc R U . . .
C131 C 0.5141(4) 0.2040(2) 0.01893(16) 0.0339(10) Uani 1 1 d . . . . .
H131 H 0.457412 0.221305 -0.001560 0.041 Uiso 1 1 calc R U . . .
C132 C 0.5184(4) 0.14525(19) 0.04766(15) 0.0273(9) Uani 1 1 d . . . . .
C133 C 0.4379(4) 0.10366(19) 0.05005(15) 0.0265(9) Uani 1 1 d . . . . .
C134 C 0.3355(4) 0.1262(2) 0.02340(15) 0.0286(9) Uani 1 1 d . . . . .
C135 C 0.2522(4) 0.1840(2) 0.03568(18) 0.0371(11) Uani 1 1 d . . . . .
H135 H 0.259560 0.208745 0.061769 0.044 Uiso 1 1 calc R U . . .
C136 C 0.1594(4) 0.2057(2) 0.01040(18) 0.0394(11) Uani 1 1 d . . . . .
H136 H 0.103521 0.245411 0.019000 0.047 Uiso 1 1 calc R U . . .
C137 C 0.1469(4) 0.1700(2) -0.02741(18) 0.0444(12) Uani 1 1 d . . . . .
H137 H 0.082948 0.185034 -0.044900 0.053 Uiso 1 1 calc R U . . .
C138 C 0.2279(5) 0.1124(3) -0.03945(18) 0.0472(13) Uani 1 1 d . . . . .
H138 H 0.219535 0.087643 -0.065336 0.057 Uiso 1 1 calc R U . . .
C139 C 0.3217(4) 0.0902(2) -0.01425(17) 0.0400(11) Uani 1 1 d . . . . .
H139 H 0.376771 0.050184 -0.022767 0.048 Uiso 1 1 calc R U . . .
C140 C 0.4453(4) 0.04423(19) 0.07535(16) 0.0294(9) Uani 1 1 d . . . . .
C141 C 0.3606(5) 0.0024(2) 0.07909(19) 0.0417(12) Uani 1 1 d . . . . .
H141 H 0.290655 0.010355 0.064701 0.050 Uiso 1 1 calc R U . . .
C143 C 0.3988(5) -0.0495(2) 0.1066(2) 0.0472(13) Uani 1 1 d . . . . .
H143 H 0.362105 -0.085707 0.114367 0.057 Uiso 1 1 calc R U . . .
C144 C 0.5052(4) -0.04056(19) 0.12210(17) 0.0321(10) Uani 1 1 d . . . . .
C145 C 0.5690(4) -0.08339(19) 0.15324(17) 0.0338(10) Uani 1 1 d . . . . .
C146 C 0.5313(5) -0.1467(2) 0.1668(2) 0.0425(12) Uani 1 1 d . . . . .
C147 C 0.5481(6) -0.1935(3) 0.1316(2) 0.0666(18) Uani 1 1 d . . . . .
H147 H 0.583249 -0.185122 0.099078 0.080 Uiso 1 1 calc R U . . .
C148 C 0.5139(8) -0.2518(3) 0.1436(3) 0.090(3) Uani 1 1 d . . . . .
H148 H 0.525149 -0.283232 0.119281 0.108 Uiso 1 1 calc R U . . .
C149 C 0.4650(7) -0.2645(3) 0.1896(3) 0.086(3) Uani 1 1 d . . . . .
H149 H 0.442283 -0.305002 0.197410 0.103 Uiso 1 1 calc R U . . .
C150 C 0.4471(6) -0.2194(3) 0.2257(3) 0.074(2) Uani 1 1 d . . . . .
H150 H 0.411900 -0.228653 0.258017 0.088 Uiso 1 1 calc R U . . .
C151 C 0.4816(5) -0.1597(3) 0.2141(2) 0.0547(15) Uani 1 1 d . . . . .
H151 H 0.470841 -0.128582 0.238569 0.066 Uiso 1 1 calc R U . . .
C152 C 0.6659(4) -0.07214(19) 0.17195(17) 0.0325(10) Uani 1 1 d . . . . .
C153 C 0.7295(4) -0.1151(2) 0.20514(18) 0.0399(12) Uani 1 1 d . . . . .
H153 H 0.712733 -0.155416 0.217998 0.048 Uiso 1 1 calc R U . . .
C154 C 0.8167(4) -0.0876(2) 0.21454(18) 0.0393(11) Uani 1 1 d . . . . .
H154 H 0.871807 -0.104344 0.235768 0.047 Uiso 1 1 calc R U . . .
C155 C 0.8110(4) -0.02787(19) 0.18640(16) 0.0307(10) Uani 1 1 d . . . . .
C156 C 0.8905(4) 0.0139(2) 0.18352(15) 0.0295(9) Uani 1 1 d . . . . .
C157 C 0.9877(4) -0.0048(2) 0.21319(16) 0.0337(10) Uani 1 1 d . . . . .
C158 C 1.0879(6) -0.0522(4) 0.1994(2) 0.078(2) Uani 1 1 d . . . . .
H158 H 1.096200 -0.074686 0.170182 0.094 Uiso 1 1 calc R U . . .
C159 C 1.1782(6) -0.0683(4) 0.2271(3) 0.092(2) Uani 1 1 d . . . . .
H159 H 1.248108 -0.100728 0.216265 0.111 Uiso 1 1 calc R U . . .
C160 C 1.1668(6) -0.0377(3) 0.2698(3) 0.0660(18) Uani 1 1 d . . . . .
H160 H 1.228698 -0.048375 0.288760 0.079 Uiso 1 1 calc R U . . .
C161 C 1.0668(7) 0.0076(3) 0.2847(2) 0.075(2) Uani 1 1 d . . . . .
H161 H 1.057409 0.028360 0.314821 0.090 Uiso 1 1 calc R U . . .
C162 C 0.9769(6) 0.0247(3) 0.2568(2) 0.0577(15) Uani 1 1 d . . . . .
H162 H 0.907214 0.057080 0.267950 0.069 Uiso 1 1 calc R U . . .
C163 C 0.8899(4) 0.07012(19) 0.15473(15) 0.0280(9) Uani 1 1 d . . . . .
C164 C 0.9841(4) 0.1059(2) 0.14659(16) 0.0353(10) Uani 1 1 d . . . . .
H164 H 1.055984 0.095716 0.159772 0.042 Uiso 1 1 calc R U . . .
C165 C 0.9511(4) 0.1567(2) 0.11667(16) 0.0336(10) Uani 1 1 d . . . . .
H165 H 0.995376 0.188995 0.104927 0.040 Uiso 1 1 calc R U . . .
C166 C 0.8360(4) 0.15277(19) 0.10590(14) 0.0256(9) Uani 1 1 d . . . . .
C167 C 0.7719(4) 0.19604(19) 0.07520(15) 0.0278(9) Uani 1 1 d . . . . .
C168 C 0.8175(4) 0.2562(2) 0.05819(16) 0.0295(9) Uani 1 1 d . . . . .
C169 C 0.8249(5) 0.3007(2) 0.09181(18) 0.0409(12) Uani 1 1 d . . . . .
H169 H 0.800838 0.292612 0.125506 0.049 Uiso 1 1 calc R U . . .
C170 C 0.8666(5) 0.3565(2) 0.0769(2) 0.0475(13) Uani 1 1 d . . . . .
H170 H 0.871751 0.385854 0.100457 0.057 Uiso 1 1 calc R U . . .
C171 C 0.9005(5) 0.3698(2) 0.0285(2) 0.0464(13) Uani 1 1 d . . . . .
H171 H 0.927868 0.408518 0.018435 0.056 Uiso 1 1 calc R U . . .
C172 C 0.8945(4) 0.3268(2) -0.00511(19) 0.0428(12) Uani 1 1 d . . . . .
H172 H 0.919027 0.335611 -0.038663 0.051 Uiso 1 1 calc R U . . .
C173 C 0.8529(4) 0.2700(2) 0.00909(17) 0.0347(10) Uani 1 1 d . . . . .
H173 H 0.848698 0.240776 -0.014763 0.042 Uiso 1 1 calc R U . . .
C1S C 0.6840(12) 0.6456(5) 0.2881(6) 0.154(5) Uani 1 1 d . . . . .
H1S H 0.650068 0.614216 0.272451 0.185 Uiso 1 1 calc R U . . .
Cl1S Cl 0.5803(8) 0.6915(4) 0.3224(2) 0.351(4) Uani 1 1 d . . . . .
Cl2S Cl 0.7506(7) 0.6908(4) 0.2456(4) 0.423(6) Uani 1 1 d . . . . .
Cl3S Cl 0.7998(7) 0.6042(3) 0.3152(2) 0.314(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C11 2.157(4) . ?
Sb1 C21 2.163(4) . ?
Sb1 C31 2.147(4) . ?
Zn1 N1 2.210(3) . ?
Zn1 N4 2.080(3) . ?
Zn1 N5 2.075(3) . ?
Zn1 N6 2.066(3) . ?
Zn1 N7 2.067(3) . ?
Zn2 N2 2.175(3) . ?
Zn2 N8 2.065(3) . ?
Zn2 N9 2.051(3) . ?
Zn2 N10 2.071(3) . ?
Zn2 N11 2.067(3) . ?
Zn3 N3 2.177(3) . ?
Zn3 N12 2.072(3) . ?
Zn3 N13 2.071(3) . ?
Zn3 N14 2.055(3) . ?
Zn3 N15 2.061(3) . ?
N1 C12 1.345(5) . ?
N1 C13 1.340(5) . ?
N2 C22 1.332(5) . ?
N2 C23 1.339(5) . ?
N3 C32 1.340(5) . ?
N3 C33 1.341(5) . ?
N4 C74 1.373(5) . ?
N4 C77 1.376(5) . ?
N5 C63 1.375(5) . ?
N5 C66 1.368(5) . ?
N6 C52 1.374(5) . ?
N6 C55 1.377(5) . ?
N7 C41 1.387(5) . ?
N7 C44 1.377(5) . ?
N8 C118 1.370(5) . ?
N8 C121 1.371(5) . ?
N9 C107 1.377(5) . ?
N9 C110 1.373(5) . ?
N10 C96 1.366(5) . ?
N10 C99 1.375(5) . ?
N11 C85 1.365(5) . ?
N11 C88 1.373(5) . ?
N12 C129 1.367(5) . ?
N12 C132 1.373(5) . ?
N13 C163 1.370(5) . ?
N13 C166 1.375(5) . ?
N14 C152 1.374(5) . ?
N14 C155 1.380(5) . ?
N15 C140 1.382(5) . ?
N15 C144 1.375(5) . ?
C11 C12 1.390(6) . ?
C11 C15 1.383(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.376(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(7) . ?
C15 H15 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C25 1.396(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.367(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(6) . ?
C25 H25 0.9500 . ?
C31 C32 1.386(6) . ?
C31 C35 1.392(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9500 . ?
C41 C42 1.444(6) . ?
C41 C78 1.396(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.346(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.447(6) . ?
C44 C45 1.404(6) . ?
C45 C46 1.492(6) . ?
C45 C52 1.401(6) . ?
C46 C47 1.364(7) . ?
C46 C51 1.360(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.323(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.441(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.339(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.437(6) . ?
C55 C56 1.410(6) . ?
C56 C57 1.500(6) . ?
C56 C63 1.401(6) . ?
C57 C58 1.382(6) . ?
C57 C62 1.377(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.360(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.362(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.444(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.350(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.444(6) . ?
C66 C67 1.396(6) . ?
C67 C68 1.493(5) . ?
C67 C74 1.405(6) . ?
C68 C69 1.396(6) . ?
C68 C73 1.386(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.389(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.374(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.444(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.351(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.437(6) . ?
C77 C78 1.407(6) . ?
C78 C79 1.513(6) . ?
C79 C80 1.380(7) . ?
C79 C84 1.383(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.391(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.373(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.383(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.440(6) . ?
C85 C122 1.409(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.342(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.425(6) . ?
C88 C89 1.411(6) . ?
C89 C90 1.491(6) . ?
C89 C96 1.401(6) . ?
C90 C91 1.377(7) . ?
C90 C95 1.374(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.386(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.354(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.340(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.392(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.445(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.348(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.437(6) . ?
C99 C100 1.403(6) . ?
C100 C101 1.499(6) . ?
C100 C107 1.397(6) . ?
C101 C102 1.387(7) . ?
C101 C106 1.394(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.384(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.372(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.359(8) . ?
C105 H105 0.9500 . ?
C105 C106 1.384(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.444(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.350(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.437(6) . ?
C110 C111 1.405(6) . ?
C111 C112 1.493(6) . ?
C111 C118 1.410(6) . ?
C112 C113 1.381(6) . ?
C112 C117 1.397(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.399(7) . ?
C114 H114 0.9500 . ?
C114 C115 1.378(8) . ?
C115 H115 0.9500 . ?
C115 C116 1.374(8) . ?
C116 H116 0.9500 . ?
C116 C117 1.380(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.441(6) . ?
C119 H119 0.9500 . ?
C119 C120 1.345(6) . ?
C120 H120 0.9500 . ?
C120 C121 1.442(6) . ?
C121 C122 1.396(6) . ?
C122 C123 1.502(6) . ?
C123 C124 1.372(6) . ?
C123 C128 1.385(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.387(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.376(7) . ?
C126 H126 0.9500 . ?
C126 C127 1.374(7) . ?
C127 H127 0.9500 . ?
C127 C128 1.390(6) . ?
C128 H128 0.9500 . ?
C129 C130 1.444(6) . ?
C129 C167 1.411(6) . ?
C130 H130 0.9500 . ?
C130 C131 1.350(6) . ?
C131 H131 0.9500 . ?
C131 C132 1.434(6) . ?
C132 C133 1.408(6) . ?
C133 C134 1.493(6) . ?
C133 C140 1.396(6) . ?
C134 C135 1.392(6) . ?
C134 C139 1.387(6) . ?
C135 H135 0.9500 . ?
C135 C136 1.377(7) . ?
C136 H136 0.9500 . ?
C136 C137 1.382(7) . ?
C137 H137 0.9500 . ?
C137 C138 1.374(7) . ?
C138 H138 0.9500 . ?
C138 C139 1.386(7) . ?
C139 H139 0.9500 . ?
C140 C141 1.445(6) . ?
C141 H141 0.9500 . ?
C141 C143 1.342(7) . ?
C143 H143 0.9500 . ?
C143 C144 1.435(6) . ?
C144 C145 1.404(6) . ?
C145 C146 1.503(6) . ?
C145 C152 1.396(6) . ?
C146 C147 1.392(8) . ?
C146 C151 1.381(8) . ?
C147 H147 0.9500 . ?
C147 C148 1.380(8) . ?
C148 H148 0.9500 . ?
C148 C149 1.344(11) . ?
C149 H149 0.9500 . ?
C149 C150 1.386(10) . ?
C150 H150 0.9500 . ?
C150 C151 1.407(8) . ?
C151 H151 0.9500 . ?
C152 C153 1.444(6) . ?
C153 H153 0.9500 . ?
C153 C154 1.346(6) . ?
C154 H154 0.9500 . ?
C154 C155 1.440(6) . ?
C155 C156 1.399(6) . ?
C156 C157 1.493(6) . ?
C156 C163 1.394(6) . ?
C157 C158 1.363(7) . ?
C157 C162 1.375(7) . ?
C158 H158 0.9500 . ?
C158 C159 1.387(9) . ?
C159 H159 0.9500 . ?
C159 C160 1.364(9) . ?
C160 H160 0.9500 . ?
C160 C161 1.343(9) . ?
C161 H161 0.9500 . ?
C161 C162 1.389(8) . ?
C162 H162 0.9500 . ?
C163 C164 1.439(6) . ?
C164 H164 0.9500 . ?
C164 C165 1.352(6) . ?
C165 H165 0.9500 . ?
C165 C166 1.443(6) . ?
C166 C167 1.403(6) . ?
C167 C168 1.501(6) . ?
C168 C169 1.395(6) . ?
C168 C173 1.393(6) . ?
C169 H169 0.9500 . ?
C169 C170 1.383(6) . ?
C170 H170 0.9500 . ?
C170 C171 1.370(7) . ?
C171 H171 0.9500 . ?
C171 C172 1.367(7) . ?
C172 H172 0.9500 . ?
C172 C173 1.399(6) . ?
C173 H173 0.9500 . ?
C1S H1S 1.0000 . ?
C1S Cl1S 1.570(13) . ?
C1S Cl2S 1.666(14) . ?
C1S Cl3S 1.708(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Sb1 C21 99.67(15) . . ?
C31 Sb1 C11 101.31(15) . . ?
C31 Sb1 C21 91.18(15) . . ?
N4 Zn1 N1 96.63(13) . . ?
N5 Zn1 N1 94.45(13) . . ?
N5 Zn1 N4 88.98(13) . . ?
N6 Zn1 N1 99.87(13) . . ?
N6 Zn1 N4 163.45(13) . . ?
N6 Zn1 N5 88.43(13) . . ?
N6 Zn1 N7 89.52(13) . . ?
N7 Zn1 N1 103.18(13) . . ?
N7 Zn1 N4 88.01(13) . . ?
N7 Zn1 N5 162.35(13) . . ?
N8 Zn2 N2 97.66(13) . . ?
N8 Zn2 N10 161.35(13) . . ?
N8 Zn2 N11 88.68(13) . . ?
N9 Zn2 N2 101.71(13) . . ?
N9 Zn2 N8 88.92(13) . . ?
N9 Zn2 N10 88.80(13) . . ?
N9 Zn2 N11 165.32(13) . . ?
N10 Zn2 N2 100.93(13) . . ?
N11 Zn2 N2 92.96(13) . . ?
N11 Zn2 N10 88.85(13) . . ?
N12 Zn3 N3 95.80(13) . . ?
N13 Zn3 N3 100.98(13) . . ?
N13 Zn3 N12 88.30(13) . . ?
N14 Zn3 N3 98.80(13) . . ?
N14 Zn3 N12 165.38(14) . . ?
N14 Zn3 N13 89.73(13) . . ?
N14 Zn3 N15 88.77(13) . . ?
N15 Zn3 N3 94.66(13) . . ?
N15 Zn3 N12 89.23(13) . . ?
N15 Zn3 N13 164.33(13) . . ?
C12 N1 Zn1 121.6(3) . . ?
C13 N1 Zn1 120.7(3) . . ?
C13 N1 C12 117.2(4) . . ?
C22 N2 Zn2 120.2(3) . . ?
C22 N2 C23 117.3(3) . . ?
C23 N2 Zn2 122.5(3) . . ?
C32 N3 Zn3 120.3(3) . . ?
C32 N3 C33 117.5(4) . . ?
C33 N3 Zn3 121.1(3) . . ?
C74 N4 Zn1 125.6(3) . . ?
C74 N4 C77 107.0(3) . . ?
C77 N4 Zn1 126.9(3) . . ?
C63 N5 Zn1 125.9(3) . . ?
C66 N5 Zn1 125.5(3) . . ?
C66 N5 C63 107.4(3) . . ?
C52 N6 Zn1 126.3(3) . . ?
C52 N6 C55 106.3(3) . . ?
C55 N6 Zn1 127.4(3) . . ?
C41 N7 Zn1 127.2(3) . . ?
C44 N7 Zn1 126.0(3) . . ?
C44 N7 C41 106.7(3) . . ?
C118 N8 Zn2 126.8(3) . . ?
C118 N8 C121 106.3(3) . . ?
C121 N8 Zn2 126.2(3) . . ?
C107 N9 Zn2 126.9(3) . . ?
C110 N9 Zn2 126.3(3) . . ?
C110 N9 C107 106.6(3) . . ?
C96 N10 Zn2 126.3(3) . . ?
C96 N10 C99 106.5(3) . . ?
C99 N10 Zn2 127.1(3) . . ?
C85 N11 Zn2 124.7(3) . . ?
C85 N11 C88 106.7(3) . . ?
C88 N11 Zn2 125.0(3) . . ?
C129 N12 Zn3 127.2(3) . . ?
C129 N12 C132 106.7(3) . . ?
C132 N12 Zn3 125.6(3) . . ?
C163 N13 Zn3 125.8(3) . . ?
C163 N13 C166 106.7(3) . . ?
C166 N13 Zn3 127.4(3) . . ?
C152 N14 Zn3 126.9(3) . . ?
C152 N14 C155 106.5(3) . . ?
C155 N14 Zn3 125.9(3) . . ?
C140 N15 Zn3 125.4(3) . . ?
C144 N15 Zn3 125.9(3) . . ?
C144 N15 C140 106.8(3) . . ?
C12 C11 Sb1 116.6(3) . . ?
C15 C11 Sb1 126.4(3) . . ?
C15 C11 C12 116.7(4) . . ?
N1 C12 C11 124.5(4) . . ?
N1 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N1 C13 H13 118.8 . . ?
N1 C13 C14 122.4(4) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C11 C15 H15 120.1 . . ?
C14 C15 C11 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C22 C21 Sb1 117.2(3) . . ?
C22 C21 C25 116.4(4) . . ?
C25 C21 Sb1 125.7(3) . . ?
N2 C22 C21 124.8(4) . . ?
N2 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
N2 C23 H23 118.3 . . ?
N2 C23 C24 123.3(4) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(4) . . ?
C25 C24 H24 120.7 . . ?
C21 C25 H25 120.2 . . ?
C24 C25 C21 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C32 C31 Sb1 124.1(3) . . ?
C32 C31 C35 116.9(4) . . ?
C35 C31 Sb1 118.3(3) . . ?
N3 C32 C31 124.2(4) . . ?
N3 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
N3 C33 H33 118.6 . . ?
N3 C33 C34 122.7(4) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.7(4) . . ?
C35 C34 H34 120.7 . . ?
C31 C35 H35 120.0 . . ?
C34 C35 C31 119.9(4) . . ?
C34 C35 H35 120.0 . . ?
N7 C41 C42 108.7(4) . . ?
N7 C41 C78 125.7(4) . . ?
C78 C41 C42 125.5(4) . . ?
C41 C42 H42 126.0 . . ?
C43 C42 C41 108.0(4) . . ?
C43 C42 H42 126.0 . . ?
C42 C43 H43 126.5 . . ?
C42 C43 C44 107.0(4) . . ?
C44 C43 H43 126.5 . . ?
N7 C44 C43 109.5(4) . . ?
N7 C44 C45 125.6(4) . . ?
C45 C44 C43 124.8(4) . . ?
C44 C45 C46 117.5(4) . . ?
C52 C45 C44 125.8(4) . . ?
C52 C45 C46 116.7(4) . . ?
C47 C46 C45 123.5(5) . . ?
C51 C46 C45 119.0(5) . . ?
C51 C46 C47 117.6(5) . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.5(6) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 118.9(6) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(6) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(8) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 121.5(7) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
N6 C52 C45 125.6(4) . . ?
N6 C52 C53 109.3(4) . . ?
C45 C52 C53 125.1(4) . . ?
C52 C53 H53 126.2 . . ?
C54 C53 C52 107.6(4) . . ?
C54 C53 H53 126.2 . . ?
C53 C54 H54 126.4 . . ?
C53 C54 C55 107.2(4) . . ?
C55 C54 H54 126.4 . . ?
N6 C55 C54 109.6(4) . . ?
N6 C55 C56 125.1(4) . . ?
C56 C55 C54 125.2(4) . . ?
C55 C56 C57 117.5(4) . . ?
C63 C56 C55 125.1(4) . . ?
C63 C56 C57 117.3(4) . . ?
C58 C57 C56 120.7(4) . . ?
C62 C57 C56 121.3(4) . . ?
C62 C57 C58 118.0(4) . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.5(5) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.7(5) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.5(5) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(5) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 120.9(4) . . ?
C57 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
N5 C63 C56 125.9(4) . . ?
N5 C63 C64 109.1(3) . . ?
C56 C63 C64 125.0(4) . . ?
C63 C64 H64 126.6 . . ?
C65 C64 C63 106.9(4) . . ?
C65 C64 H64 126.6 . . ?
C64 C65 H65 126.1 . . ?
C64 C65 C66 107.7(4) . . ?
C66 C65 H65 126.1 . . ?
N5 C66 C65 108.8(4) . . ?
N5 C66 C67 126.5(4) . . ?
C67 C66 C65 124.6(4) . . ?
C66 C67 C68 116.7(4) . . ?
C66 C67 C74 125.2(4) . . ?
C74 C67 C68 118.1(4) . . ?
C69 C68 C67 119.0(4) . . ?
C73 C68 C67 122.4(4) . . ?
C73 C68 C69 118.6(4) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.5(4) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(4) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120.4(4) . . ?
C73 C72 H72 119.8 . . ?
C68 C73 C72 120.6(4) . . ?
C68 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
N4 C74 C67 126.0(4) . . ?
N4 C74 C75 109.3(3) . . ?
C67 C74 C75 124.7(4) . . ?
C74 C75 H75 126.5 . . ?
C76 C75 C74 106.9(4) . . ?
C76 C75 H75 126.5 . . ?
C75 C76 H76 126.1 . . ?
C75 C76 C77 107.8(4) . . ?
C77 C76 H76 126.1 . . ?
N4 C77 C76 109.0(3) . . ?
N4 C77 C78 125.6(4) . . ?
C78 C77 C76 125.3(4) . . ?
C41 C78 C77 125.0(4) . . ?
C41 C78 C79 117.6(4) . . ?
C77 C78 C79 117.5(4) . . ?
C80 C79 C78 121.6(4) . . ?
C80 C79 C84 118.5(4) . . ?
C84 C79 C78 119.9(4) . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.1(5) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.8(5) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(5) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.5(5) . . ?
C84 C83 H83 120.2 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.5(5) . . ?
C83 C84 H84 119.2 . . ?
N11 C85 C86 109.2(4) . . ?
N11 C85 C122 125.2(4) . . ?
C122 C85 C86 125.6(4) . . ?
C85 C86 H86 126.5 . . ?
C87 C86 C85 107.1(4) . . ?
C87 C86 H86 126.5 . . ?
C86 C87 H87 126.2 . . ?
C86 C87 C88 107.6(4) . . ?
C88 C87 H87 126.2 . . ?
N11 C88 C87 109.4(4) . . ?
N11 C88 C89 125.3(4) . . ?
C89 C88 C87 125.3(4) . . ?
C88 C89 C90 116.1(4) . . ?
C96 C89 C88 125.1(4) . . ?
C96 C89 C90 118.8(4) . . ?
C91 C90 C89 122.0(4) . . ?
C95 C90 C89 120.6(4) . . ?
C95 C90 C91 117.2(4) . . ?
C90 C91 H91 119.5 . . ?
C90 C91 C92 120.9(6) . . ?
C92 C91 H91 119.5 . . ?
C91 C92 H92 119.6 . . ?
C93 C92 C91 120.8(6) . . ?
C93 C92 H92 119.6 . . ?
C92 C93 H93 120.4 . . ?
C94 C93 C92 119.1(5) . . ?
C94 C93 H93 120.4 . . ?
C93 C94 H94 119.5 . . ?
C93 C94 C95 121.0(5) . . ?
C95 C94 H94 119.5 . . ?
C90 C95 C94 120.8(5) . . ?
C90 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
N10 C96 C89 125.9(4) . . ?
N10 C96 C97 109.5(4) . . ?
C89 C96 C97 124.7(4) . . ?
C96 C97 H97 126.4 . . ?
C98 C97 C96 107.3(4) . . ?
C98 C97 H97 126.4 . . ?
C97 C98 H98 126.5 . . ?
C97 C98 C99 106.9(4) . . ?
C99 C98 H98 126.5 . . ?
N10 C99 C98 109.8(4) . . ?
N10 C99 C100 125.2(4) . . ?
C100 C99 C98 125.0(4) . . ?
C99 C100 C101 117.7(4) . . ?
C107 C100 C99 125.4(4) . . ?
C107 C100 C101 116.8(4) . . ?
C102 C101 C100 120.9(4) . . ?
C102 C101 C106 117.2(4) . . ?
C106 C101 C100 121.9(4) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 C101 120.7(5) . . ?
C103 C102 H102 119.6 . . ?
C102 C103 H103 119.5 . . ?
C104 C103 C102 120.9(5) . . ?
C104 C103 H103 119.5 . . ?
C103 C104 H104 120.3 . . ?
C105 C104 C103 119.3(5) . . ?
C105 C104 H104 120.3 . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C106 120.5(5) . . ?
C106 C105 H105 119.8 . . ?
C101 C106 H106 119.4 . . ?
C105 C106 C101 121.3(5) . . ?
C105 C106 H106 119.4 . . ?
N9 C107 C100 125.8(4) . . ?
N9 C107 C108 109.1(3) . . ?
C100 C107 C108 125.0(4) . . ?
C107 C108 H108 126.3 . . ?
C109 C108 C107 107.4(4) . . ?
C109 C108 H108 126.3 . . ?
C108 C109 H109 126.5 . . ?
C108 C109 C110 107.1(4) . . ?
C110 C109 H109 126.5 . . ?
N9 C110 C109 109.8(4) . . ?
N9 C110 C111 125.6(4) . . ?
C111 C110 C109 124.5(4) . . ?
C110 C111 C112 115.9(4) . . ?
C110 C111 C118 125.4(4) . . ?
C118 C111 C112 118.8(4) . . ?
C113 C112 C111 121.7(4) . . ?
C113 C112 C117 118.5(4) . . ?
C117 C112 C111 119.6(4) . . ?
C112 C113 H113 119.6 . . ?
C112 C113 C114 120.8(5) . . ?
C114 C113 H113 119.6 . . ?
C113 C114 H114 120.3 . . ?
C115 C114 C113 119.4(5) . . ?
C115 C114 H114 120.3 . . ?
C114 C115 H115 119.8 . . ?
C116 C115 C114 120.4(5) . . ?
C116 C115 H115 119.8 . . ?
C115 C116 H116 119.9 . . ?
C115 C116 C117 120.2(5) . . ?
C117 C116 H116 119.9 . . ?
C112 C117 H117 119.7 . . ?
C116 C117 C112 120.6(4) . . ?
C116 C117 H117 119.7 . . ?
N8 C118 C111 124.9(4) . . ?
N8 C118 C119 109.9(4) . . ?
C111 C118 C119 125.1(4) . . ?
C118 C119 H119 126.6 . . ?
C120 C119 C118 106.8(4) . . ?
C120 C119 H119 126.6 . . ?
C119 C120 H120 126.3 . . ?
C119 C120 C121 107.4(4) . . ?
C121 C120 H120 126.3 . . ?
N8 C121 C120 109.5(3) . . ?
N8 C121 C122 125.5(4) . . ?
C122 C121 C120 124.9(4) . . ?
C85 C122 C123 116.5(4) . . ?
C121 C122 C85 125.4(4) . . ?
C121 C122 C123 118.1(4) . . ?
C124 C123 C122 120.6(4) . . ?
C124 C123 C128 118.5(4) . . ?
C128 C123 C122 120.9(4) . . ?
C123 C124 H124 119.5 . . ?
C123 C124 C125 121.1(5) . . ?
C125 C124 H124 119.5 . . ?
C124 C125 H125 119.9 . . ?
C126 C125 C124 120.1(5) . . ?
C126 C125 H125 119.9 . . ?
C125 C126 H126 120.2 . . ?
C127 C126 C125 119.5(5) . . ?
C127 C126 H126 120.2 . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C128 120.1(5) . . ?
C128 C127 H127 120.0 . . ?
C123 C128 C127 120.7(4) . . ?
C123 C128 H128 119.6 . . ?
C127 C128 H128 119.6 . . ?
N12 C129 C130 109.6(4) . . ?
N12 C129 C167 125.7(4) . . ?
C167 C129 C130 124.6(4) . . ?
C129 C130 H130 126.7 . . ?
C131 C130 C129 106.7(4) . . ?
C131 C130 H130 126.7 . . ?
C130 C131 H131 126.2 . . ?
C130 C131 C132 107.6(4) . . ?
C132 C131 H131 126.2 . . ?
N12 C132 C131 109.4(4) . . ?
N12 C132 C133 125.6(4) . . ?
C133 C132 C131 125.0(4) . . ?
C132 C133 C134 116.3(4) . . ?
C140 C133 C132 125.7(4) . . ?
C140 C133 C134 118.0(4) . . ?
C135 C134 C133 120.5(4) . . ?
C139 C134 C133 120.8(4) . . ?
C139 C134 C135 118.6(4) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 C134 120.7(4) . . ?
C136 C135 H135 119.7 . . ?
C135 C136 H136 119.8 . . ?
C135 C136 C137 120.4(4) . . ?
C137 C136 H136 119.8 . . ?
C136 C137 H137 120.3 . . ?
C138 C137 C136 119.4(5) . . ?
C138 C137 H137 120.3 . . ?
C137 C138 H138 119.6 . . ?
C137 C138 C139 120.7(5) . . ?
C139 C138 H138 119.6 . . ?
C134 C139 H139 119.9 . . ?
C138 C139 C134 120.2(4) . . ?
C138 C139 H139 119.9 . . ?
N15 C140 C133 125.6(4) . . ?
N15 C140 C141 108.6(4) . . ?
C133 C140 C141 125.8(4) . . ?
C140 C141 H141 126.2 . . ?
C143 C141 C140 107.6(4) . . ?
C143 C141 H141 126.2 . . ?
C141 C143 H143 126.2 . . ?
C141 C143 C144 107.6(4) . . ?
C144 C143 H143 126.2 . . ?
N15 C144 C143 109.3(4) . . ?
N15 C144 C145 125.9(4) . . ?
C145 C144 C143 124.8(4) . . ?
C144 C145 C146 117.5(4) . . ?
C152 C145 C144 125.0(4) . . ?
C152 C145 C146 117.5(4) . . ?
C147 C146 C145 120.0(5) . . ?
C151 C146 C145 120.7(5) . . ?
C151 C146 C147 119.3(5) . . ?
C146 C147 H147 119.7 . . ?
C148 C147 C146 120.5(7) . . ?
C148 C147 H147 119.7 . . ?
C147 C148 H148 119.8 . . ?
C149 C148 C147 120.4(7) . . ?
C149 C148 H148 119.8 . . ?
C148 C149 H149 119.6 . . ?
C148 C149 C150 120.9(6) . . ?
C150 C149 H149 119.6 . . ?
C149 C150 H150 120.3 . . ?
C149 C150 C151 119.5(7) . . ?
C151 C150 H150 120.3 . . ?
C146 C151 C150 119.5(6) . . ?
C146 C151 H151 120.3 . . ?
C150 C151 H151 120.3 . . ?
N14 C152 C145 125.4(4) . . ?
N14 C152 C153 109.3(4) . . ?
C145 C152 C153 125.3(4) . . ?
C152 C153 H153 126.2 . . ?
C154 C153 C152 107.5(4) . . ?
C154 C153 H153 126.2 . . ?
C153 C154 H154 126.4 . . ?
C153 C154 C155 107.2(4) . . ?
C155 C154 H154 126.4 . . ?
N14 C155 C154 109.4(4) . . ?
N14 C155 C156 124.8(4) . . ?
C156 C155 C154 125.7(4) . . ?
C155 C156 C157 116.7(4) . . ?
C163 C156 C155 126.5(4) . . ?
C163 C156 C157 116.8(4) . . ?
C158 C157 C156 122.3(4) . . ?
C158 C157 C162 117.3(5) . . ?
C162 C157 C156 120.4(4) . . ?
C157 C158 H158 119.2 . . ?
C157 C158 C159 121.6(6) . . ?
C159 C158 H158 119.2 . . ?
C158 C159 H159 119.9 . . ?
C160 C159 C158 120.2(6) . . ?
C160 C159 H159 119.9 . . ?
C159 C160 H160 120.5 . . ?
C161 C160 C159 119.0(6) . . ?
C161 C160 H160 120.5 . . ?
C160 C161 H161 119.5 . . ?
C160 C161 C162 121.0(6) . . ?
C162 C161 H161 119.5 . . ?
C157 C162 C161 120.8(6) . . ?
C157 C162 H162 119.6 . . ?
C161 C162 H162 119.6 . . ?
N13 C163 C156 125.5(4) . . ?
N13 C163 C164 109.7(4) . . ?
C156 C163 C164 124.8(4) . . ?
C163 C164 H164 126.4 . . ?
C165 C164 C163 107.1(4) . . ?
C165 C164 H164 126.4 . . ?
C164 C165 H165 126.4 . . ?
C164 C165 C166 107.2(4) . . ?
C166 C165 H165 126.4 . . ?
N13 C166 C165 109.3(4) . . ?
N13 C166 C167 125.7(4) . . ?
C167 C166 C165 125.0(4) . . ?
C129 C167 C168 118.0(4) . . ?
C166 C167 C129 124.8(4) . . ?
C166 C167 C168 117.2(4) . . ?
C169 C168 C167 120.2(4) . . ?
C173 C168 C167 122.0(4) . . ?
C173 C168 C169 117.8(4) . . ?
C168 C169 H169 119.5 . . ?
C170 C169 C168 121.1(5) . . ?
C170 C169 H169 119.5 . . ?
C169 C170 H170 119.7 . . ?
C171 C170 C169 120.7(5) . . ?
C171 C170 H170 119.7 . . ?
C170 C171 H171 120.4 . . ?
C172 C171 C170 119.3(4) . . ?
C172 C171 H171 120.4 . . ?
C171 C172 H172 119.5 . . ?
C171 C172 C173 121.1(5) . . ?
C173 C172 H172 119.5 . . ?
C168 C173 C172 120.0(4) . . ?
C168 C173 H173 120.0 . . ?
C172 C173 H173 120.0 . . ?
Cl1S C1S H1S 109.8 . . ?
Cl1S C1S Cl2S 108.9(7) . . ?
Cl1S C1S Cl3S 115.2(10) . . ?
Cl2S C1S H1S 109.8 . . ?
Cl2S C1S Cl3S 103.1(9) . . ?
Cl3S C1S H1S 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C11 C12 N1 -175.4(3) . . . . ?
Sb1 C11 C15 C14 173.5(3) . . . . ?
Sb1 C21 C22 N2 -171.7(3) . . . . ?
Sb1 C21 C25 C24 170.7(4) . . . . ?
Sb1 C31 C32 N3 -167.8(3) . . . . ?
Sb1 C31 C35 C34 170.6(3) . . . . ?
Zn1 N1 C12 C11 173.8(3) . . . . ?
Zn1 N1 C13 C14 -173.5(4) . . . . ?
Zn1 N4 C74 C67 9.8(6) . . . . ?
Zn1 N4 C74 C75 -171.8(3) . . . . ?
Zn1 N4 C77 C76 171.5(3) . . . . ?
Zn1 N4 C77 C78 -9.7(6) . . . . ?
Zn1 N5 C63 C56 15.8(6) . . . . ?
Zn1 N5 C63 C64 -165.8(3) . . . . ?
Zn1 N5 C66 C65 166.1(3) . . . . ?
Zn1 N5 C66 C67 -12.6(6) . . . . ?
Zn1 N6 C52 C45 1.8(6) . . . . ?
Zn1 N6 C52 C53 -179.9(3) . . . . ?
Zn1 N6 C55 C54 -179.8(3) . . . . ?
Zn1 N6 C55 C56 -1.4(6) . . . . ?
Zn1 N7 C41 C42 -177.5(3) . . . . ?
Zn1 N7 C41 C78 4.4(6) . . . . ?
Zn1 N7 C44 C43 176.9(3) . . . . ?
Zn1 N7 C44 C45 -5.5(6) . . . . ?
Zn2 N2 C22 C21 -179.5(3) . . . . ?
Zn2 N2 C23 C24 179.6(4) . . . . ?
Zn2 N8 C118 C111 4.0(5) . . . . ?
Zn2 N8 C118 C119 -173.1(3) . . . . ?
Zn2 N8 C121 C120 172.9(3) . . . . ?
Zn2 N8 C121 C122 -2.6(6) . . . . ?
Zn2 N9 C107 C100 8.5(6) . . . . ?
Zn2 N9 C107 C108 -173.8(3) . . . . ?
Zn2 N9 C110 C109 173.6(3) . . . . ?
Zn2 N9 C110 C111 -11.4(5) . . . . ?
Zn2 N10 C96 C89 0.8(6) . . . . ?
Zn2 N10 C96 C97 -179.1(3) . . . . ?
Zn2 N10 C99 C98 179.2(3) . . . . ?
Zn2 N10 C99 C100 -1.8(6) . . . . ?
Zn2 N11 C85 C86 -158.3(3) . . . . ?
Zn2 N11 C85 C122 23.3(6) . . . . ?
Zn2 N11 C88 C87 157.8(3) . . . . ?
Zn2 N11 C88 C89 -20.8(6) . . . . ?
Zn3 N3 C32 C31 165.2(3) . . . . ?
Zn3 N3 C33 C34 -166.7(3) . . . . ?
Zn3 N12 C129 C130 -171.8(3) . . . . ?
Zn3 N12 C129 C167 9.1(6) . . . . ?
Zn3 N12 C132 C131 172.7(3) . . . . ?
Zn3 N12 C132 C133 -8.2(6) . . . . ?
Zn3 N13 C163 C156 -3.9(6) . . . . ?
Zn3 N13 C163 C164 175.2(3) . . . . ?
Zn3 N13 C166 C165 -175.2(3) . . . . ?
Zn3 N13 C166 C167 3.2(6) . . . . ?
Zn3 N14 C152 C145 10.3(6) . . . . ?
Zn3 N14 C152 C153 -170.6(3) . . . . ?
Zn3 N14 C155 C154 169.8(3) . . . . ?
Zn3 N14 C155 C156 -12.2(6) . . . . ?
Zn3 N15 C140 C133 13.4(6) . . . . ?
Zn3 N15 C140 C141 -164.3(3) . . . . ?
Zn3 N15 C144 C143 165.5(3) . . . . ?
Zn3 N15 C144 C145 -13.3(6) . . . . ?
N1 C13 C14 C15 -0.1(7) . . . . ?
N2 C23 C24 C25 0.3(7) . . . . ?
N3 C33 C34 C35 0.8(7) . . . . ?
N4 C74 C75 C76 -0.2(5) . . . . ?
N4 C77 C78 C41 -1.8(7) . . . . ?
N4 C77 C78 C79 177.8(4) . . . . ?
N5 C63 C64 C65 -1.6(5) . . . . ?
N5 C66 C67 C68 -174.6(4) . . . . ?
N5 C66 C67 C74 3.1(7) . . . . ?
N6 C52 C53 C54 -0.5(6) . . . . ?
N6 C55 C56 C57 178.3(4) . . . . ?
N6 C55 C56 C63 -4.5(7) . . . . ?
N7 C41 C42 C43 1.3(5) . . . . ?
N7 C41 C78 C77 4.7(7) . . . . ?
N7 C41 C78 C79 -175.0(4) . . . . ?
N7 C44 C45 C46 174.8(4) . . . . ?
N7 C44 C45 C52 -5.3(7) . . . . ?
N8 C118 C119 C120 1.6(4) . . . . ?
N8 C121 C122 C85 -5.3(7) . . . . ?
N8 C121 C122 C123 172.9(4) . . . . ?
N9 C107 C108 C109 -0.6(5) . . . . ?
N9 C110 C111 C112 178.4(3) . . . . ?
N9 C110 C111 C118 -2.5(6) . . . . ?
N10 C96 C97 C98 0.5(5) . . . . ?
N10 C99 C100 C101 -179.0(4) . . . . ?
N10 C99 C100 C107 -2.0(6) . . . . ?
N11 C85 C86 C87 -0.3(6) . . . . ?
N11 C85 C122 C121 -5.9(7) . . . . ?
N11 C85 C122 C123 175.9(4) . . . . ?
N11 C88 C89 C90 -175.6(4) . . . . ?
N11 C88 C89 C96 4.7(7) . . . . ?
N12 C129 C130 C131 -0.7(5) . . . . ?
N12 C129 C167 C166 1.2(7) . . . . ?
N12 C129 C167 C168 -179.0(4) . . . . ?
N12 C132 C133 C134 176.0(4) . . . . ?
N12 C132 C133 C140 -3.3(7) . . . . ?
N13 C163 C164 C165 0.5(5) . . . . ?
N13 C166 C167 C129 -7.8(7) . . . . ?
N13 C166 C167 C168 172.4(4) . . . . ?
N14 C152 C153 C154 0.7(6) . . . . ?
N14 C155 C156 C157 -179.1(4) . . . . ?
N14 C155 C156 C163 -1.0(7) . . . . ?
N15 C140 C141 C143 -1.8(6) . . . . ?
N15 C144 C145 C146 -174.2(4) . . . . ?
N15 C144 C145 C152 4.7(8) . . . . ?
C12 N1 C13 C14 -1.2(6) . . . . ?
C12 C11 C15 C14 -0.8(6) . . . . ?
C13 N1 C12 C11 1.6(6) . . . . ?
C13 C14 C15 C11 1.2(7) . . . . ?
C15 C11 C12 N1 -0.6(6) . . . . ?
C22 N2 C23 C24 -0.4(6) . . . . ?
C22 C21 C25 C24 0.2(7) . . . . ?
C23 N2 C22 C21 0.5(6) . . . . ?
C23 C24 C25 C21 -0.2(7) . . . . ?
C25 C21 C22 N2 -0.4(6) . . . . ?
C32 N3 C33 C34 1.2(6) . . . . ?
C32 C31 C35 C34 -0.1(6) . . . . ?
C33 N3 C32 C31 -2.8(6) . . . . ?
C33 C34 C35 C31 -1.4(7) . . . . ?
C35 C31 C32 N3 2.3(6) . . . . ?
C41 N7 C44 C43 0.5(5) . . . . ?
C41 N7 C44 C45 178.1(4) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C41 C78 C79 C80 -117.5(5) . . . . ?
C41 C78 C79 C84 63.5(5) . . . . ?
C42 C41 C78 C77 -173.1(4) . . . . ?
C42 C41 C78 C79 7.2(6) . . . . ?
C42 C43 C44 N7 0.3(5) . . . . ?
C42 C43 C44 C45 -177.2(4) . . . . ?
C43 C44 C45 C46 -8.0(7) . . . . ?
C43 C44 C45 C52 171.9(4) . . . . ?
C44 N7 C41 C42 -1.1(5) . . . . ?
C44 N7 C41 C78 -179.2(4) . . . . ?
C44 C45 C46 C47 75.2(6) . . . . ?
C44 C45 C46 C51 -104.1(7) . . . . ?
C44 C45 C52 N6 7.4(7) . . . . ?
C44 C45 C52 C53 -170.7(5) . . . . ?
C45 C46 C47 C48 179.8(6) . . . . ?
C45 C46 C51 C50 -179.3(8) . . . . ?
C45 C52 C53 C54 177.8(5) . . . . ?
C46 C45 C52 N6 -172.8(4) . . . . ?
C46 C45 C52 C53 9.1(7) . . . . ?
C46 C47 C48 C49 0.7(11) . . . . ?
C47 C46 C51 C50 1.3(13) . . . . ?
C47 C48 C49 C50 -0.9(13) . . . . ?
C48 C49 C50 C51 1.3(16) . . . . ?
C49 C50 C51 C46 -1.5(17) . . . . ?
C51 C46 C47 C48 -0.9(10) . . . . ?
C52 N6 C55 C54 -0.1(5) . . . . ?
C52 N6 C55 C56 178.4(4) . . . . ?
C52 C45 C46 C47 -104.6(6) . . . . ?
C52 C45 C46 C51 76.1(7) . . . . ?
C52 C53 C54 C55 0.4(6) . . . . ?
C53 C54 C55 N6 -0.3(6) . . . . ?
C53 C54 C55 C56 -178.7(4) . . . . ?
C54 C55 C56 C57 -3.5(7) . . . . ?
C54 C55 C56 C63 173.7(4) . . . . ?
C55 N6 C52 C45 -178.0(4) . . . . ?
C55 N6 C52 C53 0.3(5) . . . . ?
C55 C56 C57 C58 110.3(5) . . . . ?
C55 C56 C57 C62 -70.6(6) . . . . ?
C55 C56 C63 N5 -3.3(7) . . . . ?
C55 C56 C63 C64 178.6(4) . . . . ?
C56 C57 C58 C59 -179.0(5) . . . . ?
C56 C57 C62 C61 179.2(4) . . . . ?
C56 C63 C64 C65 176.7(4) . . . . ?
C57 C56 C63 N5 174.0(4) . . . . ?
C57 C56 C63 C64 -4.2(6) . . . . ?
C57 C58 C59 C60 -0.2(8) . . . . ?
C58 C57 C62 C61 -1.8(7) . . . . ?
C58 C59 C60 C61 -1.8(8) . . . . ?
C59 C60 C61 C62 2.0(8) . . . . ?
C60 C61 C62 C57 -0.2(8) . . . . ?
C62 C57 C58 C59 1.9(7) . . . . ?
C63 N5 C66 C65 -2.0(4) . . . . ?
C63 N5 C66 C67 179.2(4) . . . . ?
C63 C56 C57 C58 -67.2(6) . . . . ?
C63 C56 C57 C62 111.9(5) . . . . ?
C63 C64 C65 C66 0.4(5) . . . . ?
C64 C65 C66 N5 1.0(5) . . . . ?
C64 C65 C66 C67 179.8(4) . . . . ?
C65 C66 C67 C68 6.8(6) . . . . ?
C65 C66 C67 C74 -175.5(4) . . . . ?
C66 N5 C63 C56 -176.1(4) . . . . ?
C66 N5 C63 C64 2.3(4) . . . . ?
C66 C67 C68 C69 61.9(5) . . . . ?
C66 C67 C68 C73 -116.5(5) . . . . ?
C66 C67 C74 N4 -1.5(7) . . . . ?
C66 C67 C74 C75 -179.7(4) . . . . ?
C67 C68 C69 C70 -177.4(4) . . . . ?
C67 C68 C73 C72 176.6(4) . . . . ?
C67 C74 C75 C76 178.3(4) . . . . ?
C68 C67 C74 N4 176.1(4) . . . . ?
C68 C67 C74 C75 -2.1(6) . . . . ?
C68 C69 C70 C71 0.3(7) . . . . ?
C69 C68 C73 C72 -1.8(7) . . . . ?
C69 C70 C71 C72 -0.8(8) . . . . ?
C70 C71 C72 C73 0.0(8) . . . . ?
C71 C72 C73 C68 1.4(7) . . . . ?
C73 C68 C69 C70 1.0(7) . . . . ?
C74 N4 C77 C76 -0.8(4) . . . . ?
C74 N4 C77 C78 178.1(4) . . . . ?
C74 C67 C68 C69 -115.9(4) . . . . ?
C74 C67 C68 C73 65.7(6) . . . . ?
C74 C75 C76 C77 -0.3(5) . . . . ?
C75 C76 C77 N4 0.7(5) . . . . ?
C75 C76 C77 C78 -178.2(4) . . . . ?
C76 C77 C78 C41 176.8(4) . . . . ?
C76 C77 C78 C79 -3.5(6) . . . . ?
C77 N4 C74 C67 -177.9(4) . . . . ?
C77 N4 C74 C75 0.6(4) . . . . ?
C77 C78 C79 C80 62.8(6) . . . . ?
C77 C78 C79 C84 -116.2(4) . . . . ?
C78 C41 C42 C43 179.4(4) . . . . ?
C78 C79 C80 C81 -176.5(4) . . . . ?
C78 C79 C84 C83 178.7(4) . . . . ?
C79 C80 C81 C82 -2.8(8) . . . . ?
C80 C79 C84 C83 -0.3(7) . . . . ?
C80 C81 C82 C83 0.8(8) . . . . ?
C81 C82 C83 C84 1.4(8) . . . . ?
C82 C83 C84 C79 -1.7(7) . . . . ?
C84 C79 C80 C81 2.5(7) . . . . ?
C85 N11 C88 C87 -1.4(5) . . . . ?
C85 N11 C88 C89 179.9(4) . . . . ?
C85 C86 C87 C88 -0.6(6) . . . . ?
C85 C122 C123 C124 79.3(5) . . . . ?
C85 C122 C123 C128 -99.4(5) . . . . ?
C86 C85 C122 C121 175.9(4) . . . . ?
C86 C85 C122 C123 -2.3(6) . . . . ?
C86 C87 C88 N11 1.2(6) . . . . ?
C86 C87 C88 C89 179.9(4) . . . . ?
C87 C88 C89 C90 5.9(6) . . . . ?
C87 C88 C89 C96 -173.8(4) . . . . ?
C88 N11 C85 C86 1.0(5) . . . . ?
C88 N11 C85 C122 -177.4(4) . . . . ?
C88 C89 C90 C91 67.8(6) . . . . ?
C88 C89 C90 C95 -106.6(5) . . . . ?
C88 C89 C96 N10 6.2(7) . . . . ?
C88 C89 C96 C97 -174.0(4) . . . . ?
C89 C90 C91 C92 -177.8(6) . . . . ?
C89 C90 C95 C94 177.7(5) . . . . ?
C89 C96 C97 C98 -179.4(4) . . . . ?
C90 C89 C96 N10 -173.5(4) . . . . ?
C90 C89 C96 C97 6.4(6) . . . . ?
C90 C91 C92 C93 0.4(12) . . . . ?
C91 C90 C95 C94 3.1(8) . . . . ?
C91 C92 C93 C94 2.8(11) . . . . ?
C92 C93 C94 C95 -3.0(10) . . . . ?
C93 C94 C95 C90 0.0(9) . . . . ?
C95 C90 C91 C92 -3.2(10) . . . . ?
C96 N10 C99 C98 1.1(4) . . . . ?
C96 N10 C99 C100 -179.9(4) . . . . ?
C96 C89 C90 C91 -112.5(6) . . . . ?
C96 C89 C90 C95 73.1(6) . . . . ?
C96 C97 C98 C99 0.2(5) . . . . ?
C97 C98 C99 N10 -0.8(5) . . . . ?
C97 C98 C99 C100 -179.8(4) . . . . ?
C98 C99 C100 C101 -0.1(6) . . . . ?
C98 C99 C100 C107 176.8(4) . . . . ?
C99 N10 C96 C89 178.9(4) . . . . ?
C99 N10 C96 C97 -0.9(4) . . . . ?
C99 C100 C101 C102 87.7(6) . . . . ?
C99 C100 C101 C106 -93.6(5) . . . . ?
C99 C100 C107 N9 -1.5(7) . . . . ?
C99 C100 C107 C108 -178.8(4) . . . . ?
C100 C101 C102 C103 179.6(6) . . . . ?
C100 C101 C106 C105 180.0(4) . . . . ?
C100 C107 C108 C109 177.1(4) . . . . ?
C101 C100 C107 N9 175.5(4) . . . . ?
C101 C100 C107 C108 -1.8(6) . . . . ?
C101 C102 C103 C104 0.1(11) . . . . ?
C102 C101 C106 C105 -1.3(7) . . . . ?
C102 C103 C104 C105 -0.6(10) . . . . ?
C103 C104 C105 C106 0.2(9) . . . . ?
C104 C105 C106 C101 0.8(8) . . . . ?
C106 C101 C102 C103 0.8(9) . . . . ?
C107 N9 C110 C109 -1.7(4) . . . . ?
C107 N9 C110 C111 173.3(4) . . . . ?
C107 C100 C101 C102 -89.5(6) . . . . ?
C107 C100 C101 C106 89.2(5) . . . . ?
C107 C108 C109 C110 -0.4(5) . . . . ?
C108 C109 C110 N9 1.3(5) . . . . ?
C108 C109 C110 C111 -173.7(4) . . . . ?
C109 C110 C111 C112 -7.3(6) . . . . ?
C109 C110 C111 C118 171.7(4) . . . . ?
C110 N9 C107 C100 -176.3(4) . . . . ?
C110 N9 C107 C108 1.4(4) . . . . ?
C110 C111 C112 C113 100.0(5) . . . . ?
C110 C111 C112 C117 -75.9(5) . . . . ?
C110 C111 C118 N8 6.5(6) . . . . ?
C110 C111 C118 C119 -176.8(4) . . . . ?
C111 C112 C113 C114 -175.3(4) . . . . ?
C111 C112 C117 C116 175.2(4) . . . . ?
C111 C118 C119 C120 -175.6(4) . . . . ?
C112 C111 C118 N8 -174.5(3) . . . . ?
C112 C111 C118 C119 2.2(6) . . . . ?
C112 C113 C114 C115 0.7(8) . . . . ?
C113 C112 C117 C116 -0.9(7) . . . . ?
C113 C114 C115 C116 -2.0(8) . . . . ?
C114 C115 C116 C117 1.8(8) . . . . ?
C115 C116 C117 C112 -0.4(8) . . . . ?
C117 C112 C113 C114 0.7(7) . . . . ?
C118 N8 C121 C120 1.8(4) . . . . ?
C118 N8 C121 C122 -173.8(4) . . . . ?
C118 C111 C112 C113 -79.1(5) . . . . ?
C118 C111 C112 C117 105.0(5) . . . . ?
C118 C119 C120 C121 -0.5(4) . . . . ?
C119 C120 C121 N8 -0.8(5) . . . . ?
C119 C120 C121 C122 174.8(4) . . . . ?
C120 C121 C122 C85 179.8(4) . . . . ?
C120 C121 C122 C123 -2.0(6) . . . . ?
C121 N8 C118 C111 175.1(4) . . . . ?
C121 N8 C118 C119 -2.1(4) . . . . ?
C121 C122 C123 C124 -99.1(5) . . . . ?
C121 C122 C123 C128 82.3(5) . . . . ?
C122 C85 C86 C87 178.2(4) . . . . ?
C122 C123 C124 C125 -178.7(5) . . . . ?
C122 C123 C128 C127 179.9(4) . . . . ?
C123 C124 C125 C126 -1.2(9) . . . . ?
C124 C123 C128 C127 1.2(7) . . . . ?
C124 C125 C126 C127 1.3(8) . . . . ?
C125 C126 C127 C128 -0.1(7) . . . . ?
C126 C127 C128 C123 -1.2(7) . . . . ?
C128 C123 C124 C125 0.0(8) . . . . ?
C129 N12 C132 C131 0.6(5) . . . . ?
C129 N12 C132 C133 179.7(4) . . . . ?
C129 C130 C131 C132 1.1(5) . . . . ?
C129 C167 C168 C169 119.9(5) . . . . ?
C129 C167 C168 C173 -59.7(6) . . . . ?
C130 C129 C167 C166 -177.7(4) . . . . ?
C130 C129 C167 C168 2.1(6) . . . . ?
C130 C131 C132 N12 -1.1(5) . . . . ?
C130 C131 C132 C133 179.8(4) . . . . ?
C131 C132 C133 C134 -5.0(6) . . . . ?
C131 C132 C133 C140 175.7(4) . . . . ?
C132 N12 C129 C130 0.1(5) . . . . ?
C132 N12 C129 C167 -179.0(4) . . . . ?
C132 C133 C134 C135 -60.8(6) . . . . ?
C132 C133 C134 C139 118.8(5) . . . . ?
C132 C133 C140 N15 0.5(7) . . . . ?
C132 C133 C140 C141 177.9(4) . . . . ?
C133 C134 C135 C136 178.4(4) . . . . ?
C133 C134 C139 C138 -178.4(4) . . . . ?
C133 C140 C141 C143 -179.6(5) . . . . ?
C134 C133 C140 N15 -178.8(4) . . . . ?
C134 C133 C140 C141 -1.4(7) . . . . ?
C134 C135 C136 C137 0.5(7) . . . . ?
C135 C134 C139 C138 1.2(7) . . . . ?
C135 C136 C137 C138 0.2(8) . . . . ?
C136 C137 C138 C139 -0.2(8) . . . . ?
C137 C138 C139 C134 -0.5(8) . . . . ?
C139 C134 C135 C136 -1.2(7) . . . . ?
C140 N15 C144 C143 0.5(5) . . . . ?
C140 N15 C144 C145 -178.3(4) . . . . ?
C140 C133 C134 C135 118.6(5) . . . . ?
C140 C133 C134 C139 -61.8(6) . . . . ?
C140 C141 C143 C144 2.0(6) . . . . ?
C141 C143 C144 N15 -1.6(6) . . . . ?
C141 C143 C144 C145 177.2(5) . . . . ?
C143 C144 C145 C146 7.2(7) . . . . ?
C143 C144 C145 C152 -173.9(5) . . . . ?
C144 N15 C140 C133 178.6(4) . . . . ?
C144 N15 C140 C141 0.8(5) . . . . ?
C144 C145 C146 C147 67.2(7) . . . . ?
C144 C145 C146 C151 -113.8(5) . . . . ?
C144 C145 C152 N14 -3.0(8) . . . . ?
C144 C145 C152 C153 178.0(5) . . . . ?
C145 C146 C147 C148 179.9(6) . . . . ?
C145 C146 C151 C150 180.0(5) . . . . ?
C145 C152 C153 C154 179.8(5) . . . . ?
C146 C145 C152 N14 175.9(4) . . . . ?
C146 C145 C152 C153 -3.1(7) . . . . ?
C146 C147 C148 C149 -0.6(11) . . . . ?
C147 C146 C151 C150 -1.0(8) . . . . ?
C147 C148 C149 C150 0.3(12) . . . . ?
C148 C149 C150 C151 -0.5(11) . . . . ?
C149 C150 C151 C146 0.8(9) . . . . ?
C151 C146 C147 C148 0.9(9) . . . . ?
C152 N14 C155 C154 -1.3(5) . . . . ?
C152 N14 C155 C156 176.7(4) . . . . ?
C152 C145 C146 C147 -111.7(6) . . . . ?
C152 C145 C146 C151 67.3(6) . . . . ?
C152 C153 C154 C155 -1.5(6) . . . . ?
C153 C154 C155 N14 1.8(5) . . . . ?
C153 C154 C155 C156 -176.2(4) . . . . ?
C154 C155 C156 C157 -1.4(7) . . . . ?
C154 C155 C156 C163 176.7(4) . . . . ?
C155 N14 C152 C145 -178.7(4) . . . . ?
C155 N14 C152 C153 0.4(5) . . . . ?
C155 C156 C157 C158 77.5(7) . . . . ?
C155 C156 C157 C162 -100.6(5) . . . . ?
C155 C156 C163 N13 9.7(7) . . . . ?
C155 C156 C163 C164 -169.2(4) . . . . ?
C156 C157 C158 C159 179.1(7) . . . . ?
C156 C157 C162 C161 179.9(5) . . . . ?
C156 C163 C164 C165 179.6(4) . . . . ?
C157 C156 C163 N13 -172.2(4) . . . . ?
C157 C156 C163 C164 8.9(6) . . . . ?
C157 C158 C159 C160 1.6(13) . . . . ?
C158 C157 C162 C161 1.7(9) . . . . ?
C158 C159 C160 C161 0.5(12) . . . . ?
C159 C160 C161 C162 -1.5(11) . . . . ?
C160 C161 C162 C157 0.4(10) . . . . ?
C162 C157 C158 C159 -2.7(11) . . . . ?
C163 N13 C166 C165 0.6(4) . . . . ?
C163 N13 C166 C167 179.0(4) . . . . ?
C163 C156 C157 C158 -100.8(6) . . . . ?
C163 C156 C157 C162 81.1(6) . . . . ?
C163 C164 C165 C166 -0.1(5) . . . . ?
C164 C165 C166 N13 -0.3(5) . . . . ?
C164 C165 C166 C167 -178.7(4) . . . . ?
C165 C166 C167 C129 170.4(4) . . . . ?
C165 C166 C167 C168 -9.4(6) . . . . ?
C166 N13 C163 C156 -179.8(4) . . . . ?
C166 N13 C163 C164 -0.7(5) . . . . ?
C166 C167 C168 C169 -60.2(6) . . . . ?
C166 C167 C168 C173 120.2(5) . . . . ?
C167 C129 C130 C131 178.3(4) . . . . ?
C167 C168 C169 C170 -180.0(5) . . . . ?
C167 C168 C173 C172 179.8(4) . . . . ?
C168 C169 C170 C171 0.8(8) . . . . ?
C169 C168 C173 C172 0.2(7) . . . . ?
C169 C170 C171 C172 -1.0(8) . . . . ?
C170 C171 C172 C173 0.9(8) . . . . ?
C171 C172 C173 C168 -0.5(7) . . . . ?
C173 C168 C169 C170 -0.4(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 259 electrons were found in a volume of 1016cubic angstroms in 2 voids per unit cell, with poorly defined molecules of solvent (CHCl3 and hexane).
The crystallization solvent was CHCl3/hexane and NMR spectroscopy indicated the presence of both CHCl3 and hexane in the bulk crystalline sample. Although this could be consistent with the presence of roughly 3 molecules of hexane and 2 molecules of CHCl3 in the unit cell (which account for 266 electrons per unit cell), the exact proportion of the solvents in the crystal is difficult to determine due to their similar electron count
Moreover, the crystals were observed to lose solvent very quickly during the preparation of the sample, and therefore the exact amount of hexane or CHCl3 is expected to vary among crystals due to their partial loss
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 245.5 51.3 '1 hexane'
2 -0.601 0.206 0.625 385.4 104.2 '1 hexane,1 CHCl3'
3 0.207 0.246 0.137 39.3 0.0 ?
4 -0.966 0.794 0.375 385.4 106.3 '1 hexane,1 CHCl3'
5 -0.207 0.754 0.863 39.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2Zn-open
_database_code_depnum_ccdc_archive 'CCDC 2195699'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C147 H96 Bi N15 Zn3, C6 H14'
_chemical_formula_sum            'C153 H110 Bi N15 Zn3'
_chemical_formula_weight         2563.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5622(5)
_cell_length_b                   21.0461(8)
_cell_length_c                   27.9789(9)
_cell_angle_alpha                86.862(3)
_cell_angle_beta                 79.147(3)
_cell_angle_gamma                76.921(3)
_cell_volume                     6512.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.1640
_cell_measurement_theta_min      2.4040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 9 -37 0.0477
-1 -24 -22 0.0354
1 24 22 0.0134
16 5 5 0.2749
-16 -5 -5 0.2749
1 -9 37 0.0477

_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.839
_diffrn_ambient_temperature      180.05(10)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  59.00   1.00   25.00    --  -10.64  57.00-120.00   93
  2  ω    -76.00  22.00   1.00   25.00    --  -10.64 -77.00 -30.00   98
  3  ω    -80.00  16.00   1.00   25.00    --  -10.64 -57.00  90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13793
_reflns_number_total             22999
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1538
_refine_ls_number_reflns         22999
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 C1S, C2S, C3S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
2.a Free rotating group:
 C6S(C1S,C2S,C3S,C4S,C5S)
2.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB)
2.c Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C27(H27),
  C28(H28), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C61(H61), C62(H62), C66(H66), C67(H67), C71(H71), C72(H72), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C87(H87),
 C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94), C95(H95), C96(H96),
  C97(H97), C100(H100), C101(H101), C105(H105), C106(H106), C110(H110),
 C111(H111), C115(H115), C116(H116), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C124(H124), C125(H125), C126(H126), C127(H127),
 C128(H128), C130(H130), C131(H131), C132(H132), C133(H133), C134(H134),
 C136(H136), C137(H137), C138(H138), C139(H139), C140(H140), C143(H143),
 C144(H144), C145(H145), C146(H146), C147(H147)
2.e Idealised Me refined as rotating group:
 C6S(H6SA,H6SB,H6SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.48762(3) 0.22093(2) 0.21911(2) 0.02759(9) Uani 1 1 d . . . . .
Zn1 Zn 0.10522(7) 0.31232(4) 0.09109(2) 0.02390(19) Uani 1 1 d . . . . .
Zn2 Zn 0.44681(7) -0.03843(4) 0.31741(2) 0.02119(19) Uani 1 1 d . . . . .
Zn3 Zn 0.35011(7) 0.43538(4) 0.37496(2) 0.02385(19) Uani 1 1 d . . . . .
N1 N 0.1455(6) 0.3019(3) 0.16566(18) 0.0281(14) Uani 1 1 d . . . . .
N2 N 0.4600(5) 0.0611(3) 0.32765(18) 0.0252(14) Uani 1 1 d . . . . .
N3 N 0.4831(5) 0.3848(3) 0.31602(18) 0.0267(14) Uani 1 1 d . . . . .
N4 N -0.0490(5) 0.2745(3) 0.10595(17) 0.0247(14) Uani 1 1 d . . . . .
N5 N -0.0060(5) 0.4037(3) 0.09197(17) 0.0225(13) Uani 1 1 d . . . . .
N6 N 0.2494(5) 0.3497(3) 0.05592(17) 0.0240(14) Uani 1 1 d . . . . .
N7 N 0.2053(5) 0.2204(2) 0.06986(17) 0.0208(13) Uani 1 1 d . . . . .
N8 N 0.6111(5) -0.0735(3) 0.27235(17) 0.0238(14) Uani 1 1 d . . . . .
N9 N 0.3682(5) -0.0153(3) 0.25648(17) 0.0250(14) Uani 1 1 d . . . . .
N10 N 0.2758(5) -0.0329(2) 0.35833(17) 0.0224(13) Uani 1 1 d . . . . .
N11 N 0.5204(5) -0.0856(3) 0.37449(17) 0.0224(13) Uani 1 1 d . . . . .
N12 N 0.1997(5) 0.4003(3) 0.36991(18) 0.0264(14) Uani 1 1 d . . . . .
N13 N 0.2829(5) 0.5184(3) 0.33735(18) 0.0264(14) Uani 1 1 d . . . . .
N14 N 0.4671(5) 0.4835(3) 0.39692(17) 0.0253(14) Uani 1 1 d . . . . .
N15 N 0.3860(5) 0.3648(2) 0.42797(17) 0.0237(14) Uani 1 1 d . . . . .
C1 C 0.2594(7) 0.2806(3) 0.1732(2) 0.0268(18) Uani 1 1 d . . . . .
H1 H 0.322443 0.275504 0.145546 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2910(7) 0.2657(4) 0.2177(2) 0.0316(18) Uani 1 1 d . . . . .
C3 C 0.1984(8) 0.2718(4) 0.2581(2) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.215664 0.262158 0.289967 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0812(8) 0.2924(4) 0.2508(2) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.016465 0.296012 0.277748 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0570(7) 0.3077(4) 0.2047(2) 0.0340(19) Uani 1 1 d . . . . .
H5 H -0.024393 0.322740 0.200438 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5359(7) 0.3005(3) 0.2552(2) 0.0288(18) Uani 1 1 d . . . . .
C7 C 0.6566(7) 0.3009(3) 0.2523(2) 0.0316(18) Uani 1 1 d . . . . .
H7 H 0.716675 0.272255 0.230770 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6897(7) 0.3434(4) 0.2810(3) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.772181 0.344398 0.279092 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6006(7) 0.3838(4) 0.3122(2) 0.0328(18) Uani 1 1 d . . . . .
H9 H 0.623592 0.412414 0.331955 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4557(7) 0.3431(3) 0.2876(2) 0.0299(18) Uani 1 1 d . . . . .
H10 H 0.372576 0.343127 0.290210 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4650(6) 0.1669(3) 0.2915(2) 0.0234(16) Uani 1 1 d . . . . .
C12 C 0.4754(7) 0.1886(3) 0.3357(2) 0.0340(19) Uani 1 1 d . . . . .
H12 H 0.480484 0.232496 0.338995 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4784(7) 0.1466(4) 0.3753(2) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.486755 0.160732 0.405895 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4691(7) 0.0834(3) 0.3692(2) 0.0293(18) Uani 1 1 d . . . . .
H14 H 0.469185 0.054640 0.396551 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4564(6) 0.1036(3) 0.2897(2) 0.0261(17) Uani 1 1 d . . . . .
H15 H 0.447082 0.088232 0.259619 0.031 Uiso 1 1 calc R U . . .
C16 C -0.0515(7) 0.2101(3) 0.1101(2) 0.0251(17) Uani 1 1 d . . . . .
C17 C -0.1734(7) 0.2038(4) 0.1273(2) 0.0337(19) Uani 1 1 d . . . . .
H17 H -0.200145 0.164094 0.132756 0.040 Uiso 1 1 calc R U . . .
C18 C -0.2425(7) 0.2639(4) 0.1343(2) 0.0305(18) Uani 1 1 d . . . . .
H18 H -0.327162 0.274566 0.145935 0.037 Uiso 1 1 calc R U . . .
C19 C -0.1650(6) 0.3102(3) 0.1209(2) 0.0243(17) Uani 1 1 d . . . . .
C20 C -0.2038(6) 0.3780(3) 0.1216(2) 0.0253(17) Uani 1 1 d . . . . .
C21 C -0.1281(6) 0.4216(3) 0.1061(2) 0.0231(16) Uani 1 1 d . . . . .
C22 C -0.1694(7) 0.4906(3) 0.1024(2) 0.0303(17) Uani 1 1 d . . . . .
H22 H -0.250567 0.514535 0.109700 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0699(7) 0.5153(3) 0.0863(2) 0.0288(18) Uani 1 1 d . . . . .
H23 H -0.068576 0.560144 0.081062 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0329(7) 0.4615(3) 0.0787(2) 0.0276(17) Uani 1 1 d . . . . .
C25 C 0.1511(6) 0.4666(3) 0.0611(2) 0.0240(16) Uani 1 1 d . . . . .
C26 C 0.2484(7) 0.4153(4) 0.0483(2) 0.0299(18) Uani 1 1 d . . . . .
C27 C 0.3674(7) 0.4211(4) 0.0234(2) 0.0333(19) Uani 1 1 d . . . . .
H27 H 0.392753 0.460647 0.014388 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4359(7) 0.3604(4) 0.0153(2) 0.0343(19) Uani 1 1 d . . . . .
H28 H 0.517254 0.349486 -0.001343 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3625(7) 0.3146(3) 0.0366(2) 0.0258(17) Uani 1 1 d . . . . .
C30 C 0.4017(7) 0.2471(3) 0.0362(2) 0.0271(17) Uani 1 1 d . . . . .
C31 C 0.3265(6) 0.2026(3) 0.0532(2) 0.0245(16) Uani 1 1 d . . . . .
C32 C 0.3673(6) 0.1332(3) 0.0549(2) 0.0241(16) Uani 1 1 d . . . . .
H32 H 0.447791 0.108845 0.045872 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2694(7) 0.1094(3) 0.0717(2) 0.0287(18) Uani 1 1 d . . . . .
H33 H 0.267972 0.064583 0.076770 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1672(7) 0.1626(3) 0.0807(2) 0.0226(16) Uani 1 1 d . . . . .
C35 C 0.0461(7) 0.1585(3) 0.0981(2) 0.0270(18) Uani 1 1 d . . . . .
C36 C 0.0251(6) 0.0903(3) 0.1015(2) 0.0217(16) Uani 1 1 d . . . . .
C37 C -0.0117(7) 0.0612(3) 0.1462(2) 0.0321(19) Uani 1 1 d . . . . .
H37 H -0.028954 0.085801 0.175178 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0233(7) -0.0025(3) 0.1488(2) 0.0317(18) Uani 1 1 d . . . . .
H38 H -0.047462 -0.021797 0.179524 0.038 Uiso 1 1 calc R U . . .
C39 C 0.0000(7) -0.0388(3) 0.1068(2) 0.036(2) Uani 1 1 d . . . . .
H39 H -0.007791 -0.082884 0.108606 0.043 Uiso 1 1 calc R U . . .
C40 C 0.0340(7) -0.0110(3) 0.0632(2) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.049495 -0.035729 0.034346 0.044 Uiso 1 1 calc R U . . .
C41 C 0.0466(7) 0.0530(3) 0.0600(2) 0.0298(18) Uani 1 1 d . . . . .
H41 H 0.070208 0.071678 0.029080 0.036 Uiso 1 1 calc R U . . .
C42 C -0.3347(6) 0.4057(3) 0.1409(2) 0.0267(17) Uani 1 1 d . . . . .
C43 C -0.4265(7) 0.3964(4) 0.1189(3) 0.041(2) Uani 1 1 d . . . . .
H43 H -0.407475 0.373622 0.089059 0.049 Uiso 1 1 calc R U . . .
C44 C -0.5463(8) 0.4200(5) 0.1397(3) 0.054(2) Uani 1 1 d . . . . .
H44 H -0.608465 0.411806 0.124577 0.064 Uiso 1 1 calc R U . . .
C45 C -0.5759(8) 0.4550(4) 0.1819(3) 0.050(2) Uani 1 1 d . . . . .
H45 H -0.658279 0.470536 0.196069 0.060 Uiso 1 1 calc R U . . .
C46 C -0.4877(8) 0.4676(4) 0.2033(3) 0.042(2) Uani 1 1 d . . . . .
H46 H -0.508635 0.493924 0.231494 0.051 Uiso 1 1 calc R U . . .
C47 C -0.3684(7) 0.4425(4) 0.1847(2) 0.035(2) Uani 1 1 d . . . . .
H47 H -0.307650 0.449653 0.201012 0.043 Uiso 1 1 calc R U . . .
C48 C 0.1767(7) 0.5335(3) 0.0562(2) 0.0304(18) Uani 1 1 d . . . . .
C49 C 0.1569(10) 0.5732(4) 0.0173(3) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.124953 0.558806 -0.007983 0.080 Uiso 1 1 calc R U . . .
C50 C 0.1833(11) 0.6354(4) 0.0141(3) 0.079(4) Uani 1 1 d . . . . .
H50 H 0.169162 0.662838 -0.013241 0.095 Uiso 1 1 calc R U . . .
C51 C 0.2289(9) 0.6562(4) 0.0499(4) 0.065(3) Uani 1 1 d . . . . .
H51 H 0.247439 0.698138 0.047646 0.078 Uiso 1 1 calc R U . . .
C52 C 0.2479(11) 0.6177(4) 0.0887(4) 0.089(4) Uani 1 1 d . . . . .
H52 H 0.280671 0.631970 0.113783 0.107 Uiso 1 1 calc R U . . .
C53 C 0.2193(10) 0.5561(4) 0.0919(4) 0.081(4) Uani 1 1 d . . . . .
H53 H 0.230146 0.529674 0.120060 0.097 Uiso 1 1 calc R U . . .
C54 C 0.5301(7) 0.2188(3) 0.0147(2) 0.0294(18) Uani 1 1 d . . . . .
C55 C 0.6232(7) 0.2250(4) 0.0365(2) 0.0327(19) Uani 1 1 d . . . . .
H55 H 0.606053 0.248018 0.066172 0.039 Uiso 1 1 calc R U . . .
C56 C 0.7419(7) 0.1985(4) 0.0163(3) 0.041(2) Uani 1 1 d . . . . .
H56 H 0.804752 0.203025 0.032419 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7692(8) 0.1666(4) -0.0257(3) 0.045(2) Uani 1 1 d . . . . .
H57 H 0.851332 0.150312 -0.039870 0.055 Uiso 1 1 calc R U . . .
C58 C 0.6779(9) 0.1570(4) -0.0489(3) 0.050(3) Uani 1 1 d . . . . .
H58 H 0.697155 0.132767 -0.078073 0.060 Uiso 1 1 calc R U . . .
C59 C 0.5580(8) 0.1834(4) -0.0287(2) 0.042(2) Uani 1 1 d . . . . .
H59 H 0.495041 0.177573 -0.044277 0.050 Uiso 1 1 calc R U . . .
C60 C 0.6352(6) -0.0646(3) 0.2225(2) 0.0235(16) Uani 1 1 d . . . . .
C61 C 0.7595(7) -0.0952(4) 0.2048(2) 0.0346(19) Uani 1 1 d . . . . .
H61 H 0.799064 -0.096982 0.171714 0.042 Uiso 1 1 calc R U . . .
C62 C 0.8098(7) -0.1210(3) 0.2432(2) 0.0296(18) Uani 1 1 d . . . . .
H62 H 0.890988 -0.143846 0.242512 0.035 Uiso 1 1 calc R U . . .
C63 C 0.7153(6) -0.1070(3) 0.2855(2) 0.0213(15) Uani 1 1 d . . . . .
C64 C 0.7321(7) -0.1268(3) 0.3334(2) 0.0267(17) Uani 1 1 d . . . . .
C65 C 0.6387(6) -0.1150(3) 0.3743(2) 0.0228(16) Uani 1 1 d . . . . .
C66 C 0.6534(7) -0.1365(3) 0.4231(2) 0.0319(18) Uani 1 1 d . . . . .
H66 H 0.726164 -0.158680 0.433117 0.038 Uiso 1 1 calc R U . . .
C67 C 0.5434(7) -0.1188(3) 0.4518(2) 0.0301(18) Uani 1 1 d . . . . .
H67 H 0.525153 -0.125972 0.485985 0.036 Uiso 1 1 calc R U . . .
C68 C 0.4602(7) -0.0877(3) 0.4217(2) 0.0246(17) Uani 1 1 d . . . . .
C69 C 0.3351(6) -0.0689(3) 0.4376(2) 0.0226(16) Uani 1 1 d . . . . .
C70 C 0.2501(6) -0.0457(3) 0.4078(2) 0.0235(16) Uani 1 1 d . . . . .
C71 C 0.1214(6) -0.0281(3) 0.4234(2) 0.0263(17) Uani 1 1 d . . . . .
H71 H 0.079017 -0.032761 0.455503 0.032 Uiso 1 1 calc R U . . .
C72 C 0.0717(6) -0.0042(3) 0.3850(2) 0.0257(17) Uani 1 1 d . . . . .
H72 H -0.011951 0.011584 0.384758 0.031 Uiso 1 1 calc R U . . .
C73 C 0.1690(6) -0.0067(3) 0.3441(2) 0.0249(16) Uani 1 1 d . . . . .
C74 C 0.1548(7) 0.0191(3) 0.2973(2) 0.0291(17) Uani 1 1 d . . . . .
C75 C 0.0323(7) 0.0536(4) 0.2898(2) 0.0291(18) Uani 1 1 d . . . . .
C76 C -0.0012(8) 0.1205(4) 0.2907(3) 0.048(2) Uani 1 1 d . . . . .
H76 H 0.054388 0.144879 0.296569 0.058 Uiso 1 1 calc R U . . .
C77 C -0.1140(8) 0.1528(4) 0.2832(3) 0.056(2) Uani 1 1 d . . . . .
H77 H -0.135679 0.199096 0.284359 0.067 Uiso 1 1 calc R U . . .
C78 C -0.1956(7) 0.1187(4) 0.2740(2) 0.044(2) Uani 1 1 d . . . . .
H78 H -0.272931 0.141042 0.268224 0.053 Uiso 1 1 calc R U . . .
C79 C -0.1638(7) 0.0526(4) 0.2732(2) 0.037(2) Uani 1 1 d . . . . .
H79 H -0.220395 0.028446 0.267956 0.044 Uiso 1 1 calc R U . . .
C80 C -0.0491(7) 0.0196(4) 0.2800(2) 0.0340(19) Uani 1 1 d . . . . .
H80 H -0.026922 -0.026571 0.277957 0.041 Uiso 1 1 calc R U . . .
C81 C 0.2511(6) 0.0160(4) 0.2571(2) 0.0263(17) Uani 1 1 d . . . . .
C82 C 0.2368(7) 0.0454(4) 0.2104(2) 0.038(2) Uani 1 1 d . . . . .
H82 H 0.164567 0.070199 0.201340 0.046 Uiso 1 1 calc R U . . .
C83 C 0.3469(7) 0.0307(4) 0.1822(2) 0.038(2) Uani 1 1 d . . . . .
H83 H 0.366590 0.043962 0.149244 0.046 Uiso 1 1 calc R U . . .
C84 C 0.4285(7) -0.0079(3) 0.2098(2) 0.0269(18) Uani 1 1 d . . . . .
C85 C 0.5522(7) -0.0316(3) 0.1938(2) 0.0260(17) Uani 1 1 d . . . . .
C86 C 0.5983(7) -0.0200(3) 0.1410(2) 0.0299(18) Uani 1 1 d . . . . .
C87 C 0.5678(9) -0.0511(4) 0.1051(2) 0.063(3) Uani 1 1 d . . . . .
H87 H 0.519763 -0.082562 0.113875 0.076 Uiso 1 1 calc R U . . .
C88 C 0.6050(10) -0.0380(5) 0.0562(3) 0.075(3) Uani 1 1 d . . . . .
H88 H 0.582269 -0.059771 0.031775 0.090 Uiso 1 1 calc R U . . .
C89 C 0.6754(8) 0.0069(4) 0.0437(3) 0.055(3) Uani 1 1 d . . . . .
H89 H 0.702131 0.015983 0.010357 0.066 Uiso 1 1 calc R U . . .
C90 C 0.7072(8) 0.0383(4) 0.0781(3) 0.056(3) Uani 1 1 d . . . . .
H90 H 0.756111 0.069216 0.068858 0.067 Uiso 1 1 calc R U . . .
C91 C 0.6683(7) 0.0257(4) 0.1273(2) 0.042(2) Uani 1 1 d . . . . .
H91 H 0.689935 0.048432 0.151513 0.050 Uiso 1 1 calc R U . . .
C92 C 0.8518(7) -0.1646(4) 0.3408(2) 0.0286(18) Uani 1 1 d . . . . .
C93 C 0.9385(7) -0.1344(4) 0.3510(2) 0.0370(19) Uani 1 1 d . . . . .
H93 H 0.920641 -0.088216 0.353418 0.044 Uiso 1 1 calc R U . . .
C94 C 1.0502(7) -0.1696(4) 0.3576(3) 0.044(2) Uani 1 1 d . . . . .
H94 H 1.108835 -0.147471 0.363811 0.053 Uiso 1 1 calc R U . . .
C95 C 1.0769(8) -0.2351(5) 0.3555(3) 0.051(2) Uani 1 1 d . . . . .
H95 H 1.153943 -0.259098 0.360338 0.061 Uiso 1 1 calc R U . . .
C96 C 0.9936(9) -0.2667(5) 0.3463(4) 0.076(3) Uani 1 1 d . . . . .
H96 H 1.011862 -0.312957 0.344901 0.092 Uiso 1 1 calc R U . . .
C97 C 0.8811(8) -0.2309(4) 0.3390(3) 0.062(3) Uani 1 1 d . . . . .
H97 H 0.823194 -0.253394 0.332590 0.075 Uiso 1 1 calc R U . . .
C98 C 0.4311(7) 0.5829(3) 0.3457(2) 0.0322(18) Uani 1 1 d . . . . .
C99 C 0.3343(6) 0.5717(3) 0.3265(2) 0.0249(16) Uani 1 1 d . . . . .
C100 C 0.2707(7) 0.6141(4) 0.2932(2) 0.0356(19) Uani 1 1 d . . . . .
H100 H 0.286900 0.654561 0.280299 0.043 Uiso 1 1 calc R U . . .
C101 C 0.1843(7) 0.5860(3) 0.2839(2) 0.0364(19) Uani 1 1 d . . . . .
H101 H 0.128856 0.602273 0.262688 0.044 Uiso 1 1 calc R U . . .
C102 C 0.1916(6) 0.5267(3) 0.3119(2) 0.0259(17) Uani 1 1 d . . . . .
C103 C 0.1113(7) 0.4849(3) 0.3146(2) 0.0287(17) Uani 1 1 d . . . . .
C104 C 0.1121(6) 0.4282(3) 0.3436(2) 0.0222(16) Uani 1 1 d . . . . .
C105 C 0.0165(7) 0.3932(4) 0.3521(2) 0.0327(18) Uani 1 1 d . . . . .
H105 H -0.055997 0.403383 0.339223 0.039 Uiso 1 1 calc R U . . .
C106 C 0.0515(7) 0.3426(4) 0.3823(2) 0.034(2) Uani 1 1 d . . . . .
H106 H 0.007178 0.310407 0.394371 0.041 Uiso 1 1 calc R U . . .
C107 C 0.1654(6) 0.3460(3) 0.3926(2) 0.0220(16) Uani 1 1 d . . . . .
C108 C 0.2293(7) 0.3034(3) 0.4245(2) 0.0282(17) Uani 1 1 d . . . . .
C109 C 0.3311(7) 0.3132(3) 0.4407(2) 0.0269(17) Uani 1 1 d . . . . .
C110 C 0.3958(7) 0.2703(4) 0.4734(2) 0.0313(19) Uani 1 1 d . . . . .
H110 H 0.377899 0.230527 0.487111 0.038 Uiso 1 1 calc R U . . .
C111 C 0.4868(7) 0.2968(3) 0.4811(2) 0.0323(18) Uani 1 1 d . . . . .
H111 H 0.543437 0.279919 0.501685 0.039 Uiso 1 1 calc R U . . .
C112 C 0.4813(6) 0.3555(3) 0.4520(2) 0.0260(17) Uani 1 1 d . . . . .
C113 C 0.5622(7) 0.3970(3) 0.4494(2) 0.0266(17) Uani 1 1 d . . . . .
C114 C 0.5562(7) 0.4560(3) 0.4236(2) 0.0281(17) Uani 1 1 d . . . . .
C115 C 0.6391(7) 0.4986(4) 0.4211(3) 0.039(2) Uani 1 1 d . . . . .
H115 H 0.707539 0.491779 0.436515 0.046 Uiso 1 1 calc R U . . .
C116 C 0.6010(8) 0.5497(4) 0.3928(3) 0.046(2) Uani 1 1 d . . . . .
H116 H 0.638494 0.585525 0.384432 0.055 Uiso 1 1 calc R U . . .
C117 C 0.4691(7) 0.6470(3) 0.3325(3) 0.038(2) Uani 1 1 d . . . . .
C118 C 0.4530(9) 0.6927(4) 0.3682(3) 0.060(3) Uani 1 1 d . . . . .
H118 H 0.420895 0.682884 0.400887 0.072 Uiso 1 1 calc R U . . .
C119 C 0.4827(11) 0.7521(5) 0.3573(4) 0.083(4) Uani 1 1 d . . . . .
H119 H 0.469580 0.783599 0.381894 0.099 Uiso 1 1 calc R U . . .
C120 C 0.5304(10) 0.7650(5) 0.3112(4) 0.076(3) Uani 1 1 d . . . . .
H120 H 0.551334 0.805996 0.303884 0.091 Uiso 1 1 calc R U . . .
C121 C 0.5500(9) 0.7219(5) 0.2747(4) 0.069(3) Uani 1 1 d . . . . .
H121 H 0.584890 0.732378 0.242506 0.083 Uiso 1 1 calc R U . . .
C122 C 0.5172(8) 0.6606(4) 0.2856(3) 0.050(2) Uani 1 1 d . . . . .
H122 H 0.528597 0.629801 0.260626 0.060 Uiso 1 1 calc R U . . .
C123 C 0.0126(7) 0.5038(3) 0.2851(2) 0.0289(18) Uani 1 1 d . . . . .
C124 C -0.0892(9) 0.5503(5) 0.2998(3) 0.070(3) Uani 1 1 d . . . . .
H124 H -0.098329 0.571155 0.329981 0.085 Uiso 1 1 calc R U . . .
C125 C -0.1786(10) 0.5682(6) 0.2729(3) 0.085(3) Uani 1 1 d . . . . .
H125 H -0.247888 0.601344 0.284044 0.102 Uiso 1 1 calc R U . . .
C126 C -0.1673(9) 0.5380(5) 0.2297(3) 0.063(3) Uani 1 1 d . . . . .
H126 H -0.230051 0.548388 0.211117 0.076 Uiso 1 1 calc R U . . .
C127 C -0.0636(10) 0.4922(5) 0.2136(3) 0.066(3) Uani 1 1 d . . . . .
H127 H -0.053530 0.472036 0.183101 0.079 Uiso 1 1 calc R U . . .
C128 C 0.0256(8) 0.4752(4) 0.2411(3) 0.053(2) Uani 1 1 d . . . . .
H128 H 0.096707 0.443411 0.229523 0.063 Uiso 1 1 calc R U . . .
C129 C 0.1834(6) 0.2431(4) 0.4411(2) 0.0296(18) Uani 1 1 d . . . . .
C130 C 0.1469(6) 0.2310(4) 0.4906(2) 0.0343(19) Uani 1 1 d . . . . .
H130 H 0.149656 0.261167 0.514148 0.041 Uiso 1 1 calc R U . . .
C131 C 0.1063(7) 0.1740(4) 0.5051(3) 0.041(2) Uani 1 1 d . . . . .
H131 H 0.083076 0.165527 0.538779 0.049 Uiso 1 1 calc R U . . .
C132 C 0.0989(7) 0.1303(4) 0.4721(3) 0.045(2) Uani 1 1 d . . . . .
H132 H 0.069312 0.092284 0.482482 0.055 Uiso 1 1 calc R U . . .
C133 C 0.1356(8) 0.1426(4) 0.4231(3) 0.048(2) Uani 1 1 d . . . . .
H133 H 0.133784 0.112001 0.399662 0.058 Uiso 1 1 calc R U . . .
C134 C 0.1749(7) 0.1993(4) 0.4079(3) 0.036(2) Uani 1 1 d . . . . .
H134 H 0.196336 0.207966 0.374116 0.043 Uiso 1 1 calc R U . . .
C135 C 0.6657(7) 0.3752(3) 0.4766(2) 0.0282(17) Uani 1 1 d . . . . .
C136 C 0.7502(7) 0.3175(4) 0.4646(3) 0.0362(19) Uani 1 1 d . . . . .
H136 H 0.744066 0.292568 0.438302 0.043 Uiso 1 1 calc R U . . .
C137 C 0.8413(7) 0.2960(4) 0.4898(3) 0.0365(19) Uani 1 1 d . . . . .
H137 H 0.897199 0.255884 0.481402 0.044 Uiso 1 1 calc R U . . .
C138 C 0.8529(7) 0.3319(4) 0.5274(3) 0.042(2) Uani 1 1 d . . . . .
H138 H 0.916852 0.316797 0.544901 0.051 Uiso 1 1 calc R U . . .
C139 C 0.7727(8) 0.3890(5) 0.5394(3) 0.048(2) Uani 1 1 d . . . . .
H139 H 0.781550 0.414347 0.564985 0.057 Uiso 1 1 calc R U . . .
C140 C 0.6778(7) 0.4104(4) 0.5144(2) 0.039(2) Uani 1 1 d . . . . .
H140 H 0.620824 0.449919 0.523523 0.047 Uiso 1 1 calc R U . . .
C141 C 0.4937(7) 0.5409(3) 0.3774(2) 0.0292(17) Uani 1 1 d . . . . .
C142 C 0.2919(6) -0.0744(3) 0.4918(2) 0.0260(17) Uani 1 1 d . . . . .
C143 C 0.2424(7) -0.1261(4) 0.5114(2) 0.036(2) Uani 1 1 d . . . . .
H143 H 0.229526 -0.157252 0.490750 0.044 Uiso 1 1 calc R U . . .
C144 C 0.2118(8) -0.1319(4) 0.5617(2) 0.045(2) Uani 1 1 d . . . . .
H144 H 0.178860 -0.167750 0.575291 0.054 Uiso 1 1 calc R U . . .
C145 C 0.2281(7) -0.0876(4) 0.5915(2) 0.045(2) Uani 1 1 d . . . . .
H145 H 0.208400 -0.093033 0.625804 0.054 Uiso 1 1 calc R U . . .
C146 C 0.2730(7) -0.0347(4) 0.5725(3) 0.048(2) Uani 1 1 d . . . . .
H146 H 0.282098 -0.002858 0.593520 0.057 Uiso 1 1 calc R U . . .
C147 C 0.3051(7) -0.0280(4) 0.5222(2) 0.036(2) Uani 1 1 d . . . . .
H147 H 0.336102 0.008561 0.508777 0.044 Uiso 1 1 calc R U . . .
C6S C -0.0614(9) -0.3103(6) 0.1884(4) 0.182(7) Uani 1 1 d G . . . .
H6SA H -0.134635 -0.301276 0.174069 0.273 Uiso 1 1 calc R U . . .
H6SB H -0.083743 -0.308332 0.223927 0.273 Uiso 1 1 calc R U . . .
H6SC H -0.013347 -0.353835 0.178882 0.273 Uiso 1 1 calc R U . . .
C1S C 0.3471(11) -0.1526(6) 0.1963(4) 0.247(11) Uani 1 1 d G . . . .
H1SA H 0.405154 -0.152580 0.217662 0.370 Uiso 1 1 calc R U . . .
H1SB H 0.390518 -0.163213 0.163099 0.370 Uiso 1 1 calc R U . . .
H1SC H 0.293084 -0.109362 0.196328 0.370 Uiso 1 1 calc R U . . .
C2S C 0.2733(10) -0.2032(5) 0.2145(3) 0.272(13) Uani 1 1 d G . . . .
H2SA H 0.231215 -0.192757 0.248287 0.327 Uiso 1 1 calc R U . . .
H2SB H 0.328610 -0.246586 0.215072 0.327 Uiso 1 1 calc R U . . .
C3S C 0.1806(8) -0.2065(4) 0.1833(2) 0.160(6) Uani 1 1 d G . . . .
H3SA H 0.222940 -0.217368 0.149557 0.192 Uiso 1 1 calc R U . . .
H3SB H 0.126092 -0.162911 0.182353 0.192 Uiso 1 1 calc R U . . .
C4S C 0.1051(8) -0.2564(4) 0.2015(3) 0.142(5) Uani 1 1 d G . . . .
H4SA H 0.159649 -0.299997 0.202346 0.171 Uiso 1 1 calc R U . . .
H4SB H 0.062811 -0.245543 0.235147 0.171 Uiso 1 1 calc R U . . .
C5S C 0.0123(8) -0.2597(5) 0.1702(3) 0.141(5) Uani 1 1 d G . . . .
H5SA H -0.042924 -0.216329 0.169632 0.169 Uiso 1 1 calc R U . . .
H5SB H 0.054458 -0.270154 0.136413 0.169 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
Bi1 C2 2.262(8) . ?
Bi1 C6 2.227(7) . ?
Bi1 C11 2.269(5) . ?
Zn1 N1 2.211(5) . ?
Zn1 N4 2.077(5) . ?
Zn1 N5 2.056(6) . ?
Zn1 N6 2.064(5) . ?
Zn1 N7 2.071(5) . ?
Zn2 N2 2.174(5) . ?
Zn2 N8 2.076(6) . ?
Zn2 N9 2.064(5) . ?
Zn2 N10 2.072(5) . ?
Zn2 N11 2.053(5) . ?
Zn3 N3 2.171(6) . ?
Zn3 N12 2.067(5) . ?
Zn3 N13 2.063(5) . ?
Zn3 N14 2.057(5) . ?
Zn3 N15 2.071(5) . ?
N1 C1 1.345(9) . ?
N1 C5 1.338(8) . ?
N2 C14 1.307(8) . ?
N2 C15 1.350(7) . ?
N3 C9 1.339(9) . ?
N3 C10 1.340(8) . ?
N4 C16 1.362(8) . ?
N4 C19 1.380(9) . ?
N5 C21 1.362(8) . ?
N5 C24 1.398(8) . ?
N6 C26 1.383(8) . ?
N6 C29 1.374(9) . ?
N7 C31 1.363(8) . ?
N7 C34 1.384(7) . ?
N8 C60 1.379(7) . ?
N8 C63 1.356(8) . ?
N9 C81 1.362(9) . ?
N9 C84 1.379(7) . ?
N10 C70 1.385(7) . ?
N10 C73 1.357(9) . ?
N11 C65 1.368(8) . ?
N11 C68 1.376(7) . ?
N12 C104 1.370(8) . ?
N12 C107 1.379(7) . ?
N13 C99 1.378(7) . ?
N13 C102 1.355(8) . ?
N14 C114 1.388(9) . ?
N14 C141 1.374(8) . ?
N15 C109 1.378(7) . ?
N15 C112 1.367(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.364(9) . ?
C2 C3 1.392(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(9) . ?
C6 C10 1.372(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.376(9) . ?
C11 C15 1.364(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.434(9) . ?
C16 C35 1.380(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.338(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.457(8) . ?
C19 C20 1.395(9) . ?
C20 C21 1.406(8) . ?
C20 C42 1.499(10) . ?
C21 C22 1.426(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.436(10) . ?
C24 C25 1.389(9) . ?
C25 C26 1.379(10) . ?
C25 C48 1.498(8) . ?
C26 C27 1.449(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.347(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.457(8) . ?
C29 C30 1.390(9) . ?
C30 C31 1.421(8) . ?
C30 C54 1.492(10) . ?
C31 C32 1.432(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.335(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.425(10) . ?
C34 C35 1.414(9) . ?
C35 C36 1.506(8) . ?
C36 C37 1.398(8) . ?
C36 C41 1.388(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.354(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(10) . ?
C42 C47 1.427(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.356(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.358(10) . ?
C48 C53 1.344(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.404(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.351(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.339(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.403(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.366(10) . ?
C54 C59 1.406(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.334(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.441(10) . ?
C60 C85 1.407(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.347(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.446(9) . ?
C63 C64 1.417(9) . ?
C64 C65 1.407(9) . ?
C64 C92 1.477(10) . ?
C65 C66 1.442(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.355(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.423(10) . ?
C68 C69 1.402(9) . ?
C69 C70 1.396(9) . ?
C69 C142 1.510(8) . ?
C70 C71 1.437(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.334(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.440(9) . ?
C73 C74 1.413(9) . ?
C74 C75 1.486(10) . ?
C74 C81 1.418(9) . ?
C75 C76 1.374(10) . ?
C75 C80 1.376(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.376(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.375(11) . ?
C78 H78 0.9500 . ?
C78 C79 1.357(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.393(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.436(9) . ?
C82 H82 0.9500 . ?
C82 C83 1.345(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.415(10) . ?
C84 C85 1.398(10) . ?
C85 C86 1.500(8) . ?
C86 C87 1.369(9) . ?
C86 C91 1.387(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.387(10) . ?
C88 H88 0.9500 . ?
C88 C89 1.373(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.344(11) . ?
C90 H90 0.9500 . ?
C90 C91 1.397(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.380(9) . ?
C92 C97 1.360(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.376(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.344(11) . ?
C95 H95 0.9500 . ?
C95 C96 1.355(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.394(12) . ?
C97 H97 0.9500 . ?
C98 C99 1.399(9) . ?
C98 C117 1.516(9) . ?
C98 C141 1.398(10) . ?
C99 C100 1.440(9) . ?
C100 H100 0.9500 . ?
C100 C101 1.342(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.431(9) . ?
C102 C103 1.407(9) . ?
C103 C104 1.405(8) . ?
C103 C123 1.502(10) . ?
C104 C105 1.439(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.359(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.418(9) . ?
C107 C108 1.417(9) . ?
C108 C109 1.398(9) . ?
C108 C129 1.503(9) . ?
C109 C110 1.440(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.352(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.438(9) . ?
C112 C113 1.408(9) . ?
C113 C114 1.395(9) . ?
C113 C135 1.510(10) . ?
C114 C115 1.445(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.341(10) . ?
C116 H116 0.9500 . ?
C116 C141 1.441(10) . ?
C117 C118 1.383(10) . ?
C117 C122 1.369(10) . ?
C118 H118 0.9500 . ?
C118 C119 1.374(10) . ?
C119 H119 0.9500 . ?
C119 C120 1.341(12) . ?
C120 H120 0.9500 . ?
C120 C121 1.355(13) . ?
C121 H121 0.9500 . ?
C121 C122 1.427(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.361(12) . ?
C123 C128 1.367(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.365(12) . ?
C125 H125 0.9500 . ?
C125 C126 1.368(12) . ?
C126 H126 0.9500 . ?
C126 C127 1.375(13) . ?
C127 H127 0.9500 . ?
C127 C128 1.373(12) . ?
C128 H128 0.9500 . ?
C129 C130 1.395(9) . ?
C129 C134 1.375(9) . ?
C130 H130 0.9500 . ?
C130 C131 1.397(9) . ?
C131 H131 0.9500 . ?
C131 C132 1.366(10) . ?
C132 H132 0.9500 . ?
C132 C133 1.384(10) . ?
C133 H133 0.9500 . ?
C133 C134 1.389(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.388(10) . ?
C135 C140 1.368(9) . ?
C136 H136 0.9500 . ?
C136 C137 1.356(10) . ?
C137 H137 0.9500 . ?
C137 C138 1.370(10) . ?
C138 H138 0.9500 . ?
C138 C139 1.356(11) . ?
C139 H139 0.9500 . ?
C139 C140 1.389(11) . ?
C140 H140 0.9500 . ?
C142 C143 1.382(8) . ?
C142 C147 1.382(9) . ?
C143 H143 0.9500 . ?
C143 C144 1.390(9) . ?
C144 H144 0.9500 . ?
C144 C145 1.353(10) . ?
C145 H145 0.9500 . ?
C145 C146 1.372(10) . ?
C146 H146 0.9500 . ?
C146 C147 1.396(9) . ?
C147 H147 0.9500 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C6S C5S 1.5186 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.5198 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.5204 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.5216 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.5211 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 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
C2 Bi1 C11 98.8(2) . . ?
C6 Bi1 C2 99.8(3) . . ?
C6 Bi1 C11 89.5(2) . . ?
N4 Zn1 N1 96.8(2) . . ?
N5 Zn1 N1 102.5(2) . . ?
N5 Zn1 N4 87.8(2) . . ?
N5 Zn1 N6 90.2(2) . . ?
N5 Zn1 N7 163.0(2) . . ?
N6 Zn1 N1 99.8(2) . . ?
N6 Zn1 N4 163.3(2) . . ?
N6 Zn1 N7 88.0(2) . . ?
N7 Zn1 N1 94.4(2) . . ?
N7 Zn1 N4 89.0(2) . . ?
N8 Zn2 N2 100.6(2) . . ?
N9 Zn2 N2 93.9(2) . . ?
N9 Zn2 N8 89.1(2) . . ?
N9 Zn2 N10 88.4(2) . . ?
N10 Zn2 N2 97.7(2) . . ?
N10 Zn2 N8 161.6(2) . . ?
N11 Zn2 N2 101.1(2) . . ?
N11 Zn2 N8 88.1(2) . . ?
N11 Zn2 N9 164.9(2) . . ?
N11 Zn2 N10 89.5(2) . . ?
N12 Zn3 N3 101.8(2) . . ?
N12 Zn3 N15 88.2(2) . . ?
N13 Zn3 N3 98.8(2) . . ?
N13 Zn3 N12 89.4(2) . . ?
N13 Zn3 N15 164.9(2) . . ?
N14 Zn3 N3 94.6(2) . . ?
N14 Zn3 N12 163.6(2) . . ?
N14 Zn3 N13 89.0(2) . . ?
N14 Zn3 N15 89.1(2) . . ?
N15 Zn3 N3 96.3(2) . . ?
C1 N1 Zn1 120.8(4) . . ?
C5 N1 Zn1 121.2(5) . . ?
C5 N1 C1 117.4(6) . . ?
C14 N2 Zn2 123.7(4) . . ?
C14 N2 C15 117.1(6) . . ?
C15 N2 Zn2 119.2(4) . . ?
C9 N3 Zn3 121.3(5) . . ?
C9 N3 C10 116.0(6) . . ?
C10 N3 Zn3 121.5(5) . . ?
C16 N4 Zn1 125.8(5) . . ?
C16 N4 C19 108.1(5) . . ?
C19 N4 Zn1 125.4(4) . . ?
C21 N5 Zn1 129.1(4) . . ?
C21 N5 C24 105.9(6) . . ?
C24 N5 Zn1 125.0(5) . . ?
C26 N6 Zn1 125.2(5) . . ?
C29 N6 Zn1 126.6(4) . . ?
C29 N6 C26 108.2(5) . . ?
C31 N7 Zn1 127.4(4) . . ?
C31 N7 C34 105.7(6) . . ?
C34 N7 Zn1 125.4(4) . . ?
C60 N8 Zn2 125.4(5) . . ?
C63 N8 Zn2 127.7(4) . . ?
C63 N8 C60 106.9(6) . . ?
C81 N9 Zn2 124.9(4) . . ?
C81 N9 C84 106.0(6) . . ?
C84 N9 Zn2 125.8(5) . . ?
C70 N10 Zn2 125.5(5) . . ?
C73 N10 Zn2 126.8(4) . . ?
C73 N10 C70 106.9(5) . . ?
C65 N11 Zn2 127.3(4) . . ?
C65 N11 C68 107.0(5) . . ?
C68 N11 Zn2 125.4(5) . . ?
C104 N12 Zn3 126.0(4) . . ?
C104 N12 C107 106.2(5) . . ?
C107 N12 Zn3 127.8(5) . . ?
C99 N13 Zn3 126.4(5) . . ?
C102 N13 Zn3 126.4(4) . . ?
C102 N13 C99 106.4(5) . . ?
C114 N14 Zn3 125.5(4) . . ?
C141 N14 Zn3 125.7(4) . . ?
C141 N14 C114 106.6(5) . . ?
C109 N15 Zn3 127.2(4) . . ?
C112 N15 Zn3 125.5(4) . . ?
C112 N15 C109 106.6(5) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.7(6) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 Bi1 117.1(5) . . ?
C1 C2 C3 117.6(7) . . ?
C3 C2 Bi1 124.8(5) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.3(6) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.5(7) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 Bi1 118.9(5) . . ?
C10 C6 Bi1 124.2(5) . . ?
C10 C6 C7 115.9(7) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(7) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.7(7) . . ?
C9 C8 H8 120.7 . . ?
N3 C9 C8 123.1(7) . . ?
N3 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N3 C10 C6 126.4(7) . . ?
N3 C10 H10 116.8 . . ?
C6 C10 H10 116.8 . . ?
C12 C11 Bi1 126.5(5) . . ?
C15 C11 Bi1 116.1(4) . . ?
C15 C11 C12 116.8(6) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.1(6) . . ?
C14 C13 H13 121.0 . . ?
N2 C14 C13 123.4(6) . . ?
N2 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N2 C15 C11 124.5(6) . . ?
N2 C15 H15 117.8 . . ?
C11 C15 H15 117.8 . . ?
N4 C16 C17 109.1(6) . . ?
N4 C16 C35 126.1(6) . . ?
C35 C16 C17 124.8(6) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.7(6) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 H18 126.1 . . ?
C17 C18 C19 107.9(7) . . ?
C19 C18 H18 126.1 . . ?
N4 C19 C18 107.3(6) . . ?
N4 C19 C20 127.3(6) . . ?
C20 C19 C18 125.4(7) . . ?
C19 C20 C21 124.3(7) . . ?
C19 C20 C42 117.5(6) . . ?
C21 C20 C42 118.2(6) . . ?
N5 C21 C20 124.6(6) . . ?
N5 C21 C22 111.1(6) . . ?
C20 C21 C22 124.3(7) . . ?
C21 C22 H22 126.7 . . ?
C23 C22 C21 106.6(7) . . ?
C23 C22 H22 126.7 . . ?
C22 C23 H23 126.2 . . ?
C22 C23 C24 107.7(6) . . ?
C24 C23 H23 126.2 . . ?
N5 C24 C23 108.7(6) . . ?
C25 C24 N5 126.1(7) . . ?
C25 C24 C23 125.2(6) . . ?
C24 C25 C48 117.7(6) . . ?
C26 C25 C24 125.8(6) . . ?
C26 C25 C48 116.5(6) . . ?
N6 C26 C27 108.1(7) . . ?
C25 C26 N6 126.4(6) . . ?
C25 C26 C27 125.5(6) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 C26 107.9(6) . . ?
C28 C27 H27 126.0 . . ?
C27 C28 H28 126.2 . . ?
C27 C28 C29 107.6(7) . . ?
C29 C28 H28 126.2 . . ?
N6 C29 C28 108.2(6) . . ?
N6 C29 C30 126.8(6) . . ?
C30 C29 C28 125.0(7) . . ?
C29 C30 C31 124.6(7) . . ?
C29 C30 C54 118.2(6) . . ?
C31 C30 C54 117.2(6) . . ?
N7 C31 C30 124.5(6) . . ?
N7 C31 C32 110.7(5) . . ?
C30 C31 C32 124.8(7) . . ?
C31 C32 H32 126.9 . . ?
C33 C32 C31 106.2(6) . . ?
C33 C32 H32 126.9 . . ?
C32 C33 H33 125.7 . . ?
C32 C33 C34 108.6(6) . . ?
C34 C33 H33 125.7 . . ?
N7 C34 C33 108.9(6) . . ?
N7 C34 C35 124.5(6) . . ?
C35 C34 C33 126.7(6) . . ?
C16 C35 C34 126.6(6) . . ?
C16 C35 C36 118.8(6) . . ?
C34 C35 C36 114.5(6) . . ?
C37 C36 C35 121.8(6) . . ?
C41 C36 C35 120.6(5) . . ?
C41 C36 C37 117.6(6) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(6) . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C20 123.2(6) . . ?
C43 C42 C47 117.2(7) . . ?
C47 C42 C20 119.6(6) . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(7) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(8) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(8) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(8) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.7(7) . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C25 122.6(7) . . ?
C53 C48 C25 119.2(6) . . ?
C53 C48 C49 118.2(7) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(8) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(8) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(8) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(9) . . ?
C53 C52 H52 120.2 . . ?
C48 C53 C52 121.6(8) . . ?
C48 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C55 C54 C30 121.9(6) . . ?
C55 C54 C59 118.1(7) . . ?
C59 C54 C30 120.0(7) . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(7) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(8) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(8) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.1(7) . . ?
C59 C58 H58 120.4 . . ?
C54 C59 H59 119.9 . . ?
C58 C59 C54 120.1(8) . . ?
C58 C59 H59 119.9 . . ?
N8 C60 C61 108.6(6) . . ?
N8 C60 C85 125.8(6) . . ?
C85 C60 C61 125.6(6) . . ?
C60 C61 H61 125.9 . . ?
C62 C61 C60 108.1(6) . . ?
C62 C61 H61 125.9 . . ?
C61 C62 H62 126.9 . . ?
C61 C62 C63 106.1(7) . . ?
C63 C62 H62 126.9 . . ?
N8 C63 C62 110.3(5) . . ?
N8 C63 C64 126.2(6) . . ?
C64 C63 C62 123.5(7) . . ?
C63 C64 C92 118.7(6) . . ?
C65 C64 C63 123.2(7) . . ?
C65 C64 C92 118.0(6) . . ?
N11 C65 C64 126.8(6) . . ?
N11 C65 C66 109.1(6) . . ?
C64 C65 C66 124.0(7) . . ?
C65 C66 H66 126.6 . . ?
C67 C66 C65 106.8(7) . . ?
C67 C66 H66 126.6 . . ?
C66 C67 H67 126.1 . . ?
C66 C67 C68 107.7(6) . . ?
C68 C67 H67 126.1 . . ?
N11 C68 C67 109.3(6) . . ?
N11 C68 C69 126.2(6) . . ?
C69 C68 C67 124.2(6) . . ?
C68 C69 C142 115.8(6) . . ?
C70 C69 C68 125.4(6) . . ?
C70 C69 C142 118.8(6) . . ?
N10 C70 C69 125.7(6) . . ?
N10 C70 C71 108.2(6) . . ?
C69 C70 C71 126.0(6) . . ?
C70 C71 H71 125.9 . . ?
C72 C71 C70 108.2(6) . . ?
C72 C71 H71 125.9 . . ?
C71 C72 H72 126.5 . . ?
C71 C72 C73 106.9(6) . . ?
C73 C72 H72 126.5 . . ?
N10 C73 C72 109.7(5) . . ?
N10 C73 C74 125.6(6) . . ?
C74 C73 C72 124.5(7) . . ?
C73 C74 C75 118.4(6) . . ?
C73 C74 C81 124.2(7) . . ?
C81 C74 C75 117.4(6) . . ?
C76 C75 C74 120.8(7) . . ?
C76 C75 C80 118.1(8) . . ?
C80 C75 C74 121.0(7) . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.1(8) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.5(8) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 120.5 . . ?
C79 C78 C77 118.9(8) . . ?
C79 C78 H78 120.5 . . ?
C78 C79 H79 119.6 . . ?
C78 C79 C80 120.8(7) . . ?
C80 C79 H79 119.6 . . ?
C75 C80 C79 120.4(7) . . ?
C75 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
N9 C81 C74 125.9(6) . . ?
N9 C81 C82 110.3(6) . . ?
C74 C81 C82 123.8(7) . . ?
C81 C82 H82 127.1 . . ?
C83 C82 C81 105.8(7) . . ?
C83 C82 H82 127.1 . . ?
C82 C83 H83 125.6 . . ?
C82 C83 C84 108.7(6) . . ?
C84 C83 H83 125.6 . . ?
N9 C84 C83 109.1(7) . . ?
N9 C84 C85 124.7(7) . . ?
C85 C84 C83 126.2(6) . . ?
C60 C85 C86 118.2(6) . . ?
C84 C85 C60 126.1(6) . . ?
C84 C85 C86 115.8(6) . . ?
C87 C86 C85 121.6(6) . . ?
C87 C86 C91 118.2(6) . . ?
C91 C86 C85 120.1(6) . . ?
C86 C87 H87 119.1 . . ?
C86 C87 C88 121.7(8) . . ?
C88 C87 H87 119.1 . . ?
C87 C88 H88 120.6 . . ?
C89 C88 C87 118.8(8) . . ?
C89 C88 H88 120.6 . . ?
C88 C89 H89 119.5 . . ?
C90 C89 C88 121.0(7) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.2(7) . . ?
C91 C90 H90 119.9 . . ?
C86 C91 C90 120.1(7) . . ?
C86 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C93 C92 C64 121.5(7) . . ?
C97 C92 C64 121.7(7) . . ?
C97 C92 C93 116.7(8) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 121.5(8) . . ?
C94 C93 H93 119.2 . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.5(8) . . ?
C95 C94 H94 119.8 . . ?
C94 C95 H95 120.1 . . ?
C94 C95 C96 119.8(9) . . ?
C96 C95 H95 120.1 . . ?
C95 C96 H96 120.2 . . ?
C95 C96 C97 119.6(9) . . ?
C97 C96 H96 120.2 . . ?
C92 C97 C96 121.8(8) . . ?
C92 C97 H97 119.1 . . ?
C96 C97 H97 119.1 . . ?
C99 C98 C117 117.4(6) . . ?
C141 C98 C99 125.6(6) . . ?
C141 C98 C117 117.0(6) . . ?
N13 C99 C98 125.0(6) . . ?
N13 C99 C100 109.0(6) . . ?
C98 C99 C100 126.0(6) . . ?
C99 C100 H100 126.4 . . ?
C101 C100 C99 107.3(6) . . ?
C101 C100 H100 126.4 . . ?
C100 C101 H101 126.5 . . ?
C100 C101 C102 107.0(6) . . ?
C102 C101 H101 126.5 . . ?
N13 C102 C101 110.3(6) . . ?
N13 C102 C103 125.0(6) . . ?
C103 C102 C101 124.6(7) . . ?
C102 C103 C123 117.1(6) . . ?
C104 C103 C102 126.1(7) . . ?
C104 C103 C123 116.8(6) . . ?
N12 C104 C103 125.4(6) . . ?
N12 C104 C105 110.1(6) . . ?
C103 C104 C105 124.4(7) . . ?
C104 C105 H105 127.1 . . ?
C106 C105 C104 105.8(6) . . ?
C106 C105 H105 127.1 . . ?
C105 C106 H106 125.8 . . ?
C105 C106 C107 108.4(6) . . ?
C107 C106 H106 125.8 . . ?
N12 C107 C106 109.3(6) . . ?
N12 C107 C108 125.0(6) . . ?
C108 C107 C106 125.4(6) . . ?
C107 C108 C129 116.4(6) . . ?
C109 C108 C107 125.0(6) . . ?
C109 C108 C129 118.6(6) . . ?
N15 C109 C108 125.7(6) . . ?
N15 C109 C110 109.1(6) . . ?
C108 C109 C110 125.2(6) . . ?
C109 C110 H110 126.2 . . ?
C111 C110 C109 107.6(6) . . ?
C111 C110 H110 126.2 . . ?
C110 C111 H111 126.6 . . ?
C110 C111 C112 106.7(6) . . ?
C112 C111 H111 126.6 . . ?
N15 C112 C111 110.0(5) . . ?
N15 C112 C113 125.7(6) . . ?
C113 C112 C111 124.3(6) . . ?
C112 C113 C135 116.8(6) . . ?
C114 C113 C112 126.0(7) . . ?
C114 C113 C135 117.1(6) . . ?
N14 C114 C113 124.8(6) . . ?
N14 C114 C115 109.2(6) . . ?
C113 C114 C115 126.0(7) . . ?
C114 C115 H115 126.6 . . ?
C116 C115 C114 106.8(7) . . ?
C116 C115 H115 126.6 . . ?
C115 C116 H116 125.8 . . ?
C115 C116 C141 108.4(6) . . ?
C141 C116 H116 125.8 . . ?
C118 C117 C98 119.6(6) . . ?
C122 C117 C98 120.9(7) . . ?
C122 C117 C118 119.5(7) . . ?
C117 C118 H118 119.4 . . ?
C119 C118 C117 121.2(8) . . ?
C119 C118 H118 119.4 . . ?
C118 C119 H119 120.5 . . ?
C120 C119 C118 119.0(10) . . ?
C120 C119 H119 120.5 . . ?
C119 C120 H120 118.6 . . ?
C119 C120 C121 122.8(8) . . ?
C121 C120 H120 118.6 . . ?
C120 C121 H121 120.7 . . ?
C120 C121 C122 118.6(9) . . ?
C122 C121 H121 120.7 . . ?
C117 C122 C121 119.0(8) . . ?
C117 C122 H122 120.5 . . ?
C121 C122 H122 120.5 . . ?
C124 C123 C103 122.3(7) . . ?
C124 C123 C128 118.0(8) . . ?
C128 C123 C103 119.6(7) . . ?
C123 C124 H124 118.7 . . ?
C123 C124 C125 122.6(9) . . ?
C125 C124 H124 118.7 . . ?
C124 C125 H125 120.4 . . ?
C124 C125 C126 119.3(10) . . ?
C126 C125 H125 120.4 . . ?
C125 C126 H126 120.6 . . ?
C125 C126 C127 118.9(9) . . ?
C127 C126 H126 120.6 . . ?
C126 C127 H127 119.6 . . ?
C128 C127 C126 120.9(9) . . ?
C128 C127 H127 119.6 . . ?
C123 C128 C127 120.3(9) . . ?
C123 C128 H128 119.9 . . ?
C127 C128 H128 119.9 . . ?
C130 C129 C108 120.5(6) . . ?
C134 C129 C108 120.7(6) . . ?
C134 C129 C130 118.8(6) . . ?
C129 C130 H130 120.3 . . ?
C129 C130 C131 119.3(7) . . ?
C131 C130 H130 120.3 . . ?
C130 C131 H131 119.1 . . ?
C132 C131 C130 121.8(6) . . ?
C132 C131 H131 119.1 . . ?
C131 C132 H132 120.8 . . ?
C131 C132 C133 118.4(6) . . ?
C133 C132 H132 120.8 . . ?
C132 C133 H133 119.7 . . ?
C132 C133 C134 120.6(7) . . ?
C134 C133 H133 119.7 . . ?
C129 C134 C133 120.9(6) . . ?
C129 C134 H134 119.5 . . ?
C133 C134 H134 119.5 . . ?
C136 C135 C113 120.5(6) . . ?
C140 C135 C113 121.6(7) . . ?
C140 C135 C136 117.9(7) . . ?
C135 C136 H136 119.3 . . ?
C137 C136 C135 121.3(7) . . ?
C137 C136 H136 119.3 . . ?
C136 C137 H137 119.9 . . ?
C136 C137 C138 120.2(8) . . ?
C138 C137 H137 119.9 . . ?
C137 C138 H138 120.1 . . ?
C139 C138 C137 119.8(8) . . ?
C139 C138 H138 120.1 . . ?
C138 C139 H139 119.9 . . ?
C138 C139 C140 120.1(8) . . ?
C140 C139 H139 119.9 . . ?
C135 C140 C139 120.6(8) . . ?
C135 C140 H140 119.7 . . ?
C139 C140 H140 119.7 . . ?
N14 C141 C98 126.1(6) . . ?
N14 C141 C116 108.9(6) . . ?
C98 C141 C116 125.0(6) . . ?
C143 C142 C69 120.9(6) . . ?
C147 C142 C69 119.4(5) . . ?
C147 C142 C143 119.7(6) . . ?
C142 C143 H143 120.5 . . ?
C142 C143 C144 119.1(7) . . ?
C144 C143 H143 120.5 . . ?
C143 C144 H144 119.4 . . ?
C145 C144 C143 121.2(7) . . ?
C145 C144 H144 119.4 . . ?
C144 C145 H145 119.8 . . ?
C144 C145 C146 120.3(6) . . ?
C146 C145 H145 119.8 . . ?
C145 C146 H146 120.2 . . ?
C145 C146 C147 119.5(7) . . ?
C147 C146 H146 120.2 . . ?
C142 C147 C146 120.1(6) . . ?
C142 C147 H147 120.0 . . ?
C146 C147 H147 120.0 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2SA 109.0 . . ?
C1S C2S H2SB 109.0 . . ?
C1S C2S C3S 112.9 . . ?
H2SA C2S H2SB 107.8 . . ?
C3S C2S H2SA 109.0 . . ?
C3S C2S H2SB 109.0 . . ?
C2S C3S H3SA 108.9 . . ?
C2S C3S H3SB 108.9 . . ?
C2S C3S C4S 113.4 . . ?
H3SA C3S H3SB 107.7 . . ?
C4S C3S H3SA 108.9 . . ?
C4S C3S H3SB 108.9 . . ?
C3S C4S H4SA 108.9 . . ?
C3S C4S H4SB 108.9 . . ?
H4SA C4S H4SB 107.7 . . ?
C5S C4S C3S 113.4 . . ?
C5S C4S H4SA 108.9 . . ?
C5S C4S H4SB 108.9 . . ?
C6S C5S C4S 113.0 . . ?
C6S C5S H5SA 109.0 . . ?
C6S C5S H5SB 109.0 . . ?
C4S C5S H5SA 109.0 . . ?
C4S C5S H5SB 109.0 . . ?
H5SA C5S H5SB 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 C2 C3 C4 -171.8(6) . . . . ?
Bi1 C6 C7 C8 -169.4(5) . . . . ?
Bi1 C6 C10 N3 168.7(5) . . . . ?
Bi1 C11 C12 C13 -169.7(6) . . . . ?
Bi1 C11 C15 N2 170.0(5) . . . . ?
Zn1 N1 C1 C2 -172.2(5) . . . . ?
Zn1 N1 C5 C4 170.8(6) . . . . ?
Zn1 N4 C16 C17 171.8(4) . . . . ?
Zn1 N4 C16 C35 -10.4(9) . . . . ?
Zn1 N4 C19 C18 -171.4(4) . . . . ?
Zn1 N4 C19 C20 11.0(9) . . . . ?
Zn1 N5 C21 C20 -2.8(9) . . . . ?
Zn1 N5 C21 C22 178.2(4) . . . . ?
Zn1 N5 C24 C23 -177.2(4) . . . . ?
Zn1 N5 C24 C25 2.6(9) . . . . ?
Zn1 N6 C26 C25 -2.3(9) . . . . ?
Zn1 N6 C26 C27 178.7(4) . . . . ?
Zn1 N6 C29 C28 -180.0(4) . . . . ?
Zn1 N6 C29 C30 0.9(10) . . . . ?
Zn1 N7 C31 C30 -16.0(9) . . . . ?
Zn1 N7 C31 C32 164.2(4) . . . . ?
Zn1 N7 C34 C33 -164.6(4) . . . . ?
Zn1 N7 C34 C35 15.2(8) . . . . ?
Zn2 N2 C14 C13 179.4(6) . . . . ?
Zn2 N2 C15 C11 -179.3(5) . . . . ?
Zn2 N8 C60 C61 179.1(4) . . . . ?
Zn2 N8 C60 C85 -1.4(9) . . . . ?
Zn2 N8 C63 C62 -178.6(4) . . . . ?
Zn2 N8 C63 C64 2.1(9) . . . . ?
Zn2 N9 C81 C74 -22.1(9) . . . . ?
Zn2 N9 C81 C82 158.8(4) . . . . ?
Zn2 N9 C84 C83 -158.0(5) . . . . ?
Zn2 N9 C84 C85 18.2(9) . . . . ?
Zn2 N10 C70 C69 -4.8(9) . . . . ?
Zn2 N10 C70 C71 172.5(4) . . . . ?
Zn2 N10 C73 C72 -172.1(4) . . . . ?
Zn2 N10 C73 C74 3.2(10) . . . . ?
Zn2 N11 C65 C64 -9.2(9) . . . . ?
Zn2 N11 C65 C66 174.4(4) . . . . ?
Zn2 N11 C68 C67 -173.9(4) . . . . ?
Zn2 N11 C68 C69 12.5(9) . . . . ?
Zn3 N3 C9 C8 168.1(6) . . . . ?
Zn3 N3 C10 C6 -168.1(5) . . . . ?
Zn3 N12 C104 C103 1.5(9) . . . . ?
Zn3 N12 C104 C105 -175.2(4) . . . . ?
Zn3 N12 C107 C106 175.4(4) . . . . ?
Zn3 N12 C107 C108 0.2(9) . . . . ?
Zn3 N13 C99 C98 -10.5(10) . . . . ?
Zn3 N13 C99 C100 170.6(5) . . . . ?
Zn3 N13 C102 C101 -169.9(5) . . . . ?
Zn3 N13 C102 C103 13.2(10) . . . . ?
Zn3 N14 C114 C113 -16.1(9) . . . . ?
Zn3 N14 C114 C115 165.0(5) . . . . ?
Zn3 N14 C141 C98 12.5(10) . . . . ?
Zn3 N14 C141 C116 -164.6(5) . . . . ?
Zn3 N15 C109 C108 -8.9(10) . . . . ?
Zn3 N15 C109 C110 170.7(4) . . . . ?
Zn3 N15 C112 C111 -172.0(4) . . . . ?
Zn3 N15 C112 C113 8.6(10) . . . . ?
N1 C1 C2 Bi1 173.8(5) . . . . ?
N1 C1 C2 C3 1.2(10) . . . . ?
N4 C16 C17 C18 -1.2(8) . . . . ?
N4 C16 C35 C34 2.0(11) . . . . ?
N4 C16 C35 C36 -175.5(6) . . . . ?
N4 C19 C20 C21 0.6(11) . . . . ?
N4 C19 C20 C42 -178.4(6) . . . . ?
N5 C21 C22 C23 -0.9(8) . . . . ?
N5 C24 C25 C26 8.2(11) . . . . ?
N5 C24 C25 C48 -170.7(6) . . . . ?
N6 C26 C27 C28 1.8(8) . . . . ?
N6 C29 C30 C31 4.9(11) . . . . ?
N6 C29 C30 C54 -177.9(6) . . . . ?
N7 C31 C32 C33 1.3(7) . . . . ?
N7 C34 C35 C16 -4.6(10) . . . . ?
N7 C34 C35 C36 173.0(5) . . . . ?
N8 C60 C61 C62 -1.1(8) . . . . ?
N8 C60 C85 C84 -7.0(11) . . . . ?
N8 C60 C85 C86 173.0(6) . . . . ?
N8 C63 C64 C65 1.6(10) . . . . ?
N8 C63 C64 C92 178.5(6) . . . . ?
N9 C81 C82 C83 0.4(8) . . . . ?
N9 C84 C85 C60 -2.0(11) . . . . ?
N9 C84 C85 C86 178.0(6) . . . . ?
N10 C70 C71 C72 -1.4(7) . . . . ?
N10 C73 C74 C75 -172.2(6) . . . . ?
N10 C73 C74 C81 5.8(11) . . . . ?
N11 C65 C66 C67 -0.6(7) . . . . ?
N11 C68 C69 C70 1.0(11) . . . . ?
N11 C68 C69 C142 -178.5(6) . . . . ?
N12 C104 C105 C106 -2.4(8) . . . . ?
N12 C107 C108 C109 5.4(11) . . . . ?
N12 C107 C108 C129 -173.7(6) . . . . ?
N13 C99 C100 C101 -0.9(8) . . . . ?
N13 C102 C103 C104 0.0(12) . . . . ?
N13 C102 C103 C123 177.5(6) . . . . ?
N14 C114 C115 C116 -1.0(9) . . . . ?
N15 C109 C110 C111 1.4(8) . . . . ?
N15 C112 C113 C114 2.9(11) . . . . ?
N15 C112 C113 C135 -176.5(6) . . . . ?
C1 N1 C5 C4 -0.1(10) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C2 C3 C4 C5 -1.4(12) . . . . ?
C3 C4 C5 N1 1.4(12) . . . . ?
C5 N1 C1 C2 -1.3(10) . . . . ?
C6 C7 C8 C9 0.6(11) . . . . ?
C7 C6 C10 N3 0.5(10) . . . . ?
C7 C8 C9 N3 -0.6(11) . . . . ?
C9 N3 C10 C6 -0.5(10) . . . . ?
C10 N3 C9 C8 0.5(10) . . . . ?
C10 C6 C7 C8 -0.6(10) . . . . ?
C11 C12 C13 C14 -0.9(12) . . . . ?
C12 C11 C15 N2 -1.6(11) . . . . ?
C12 C13 C14 N2 1.5(12) . . . . ?
C14 N2 C15 C11 2.0(10) . . . . ?
C15 N2 C14 C13 -2.0(11) . . . . ?
C15 C11 C12 C13 1.0(11) . . . . ?
C16 N4 C19 C18 -0.9(7) . . . . ?
C16 N4 C19 C20 -178.5(6) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C16 C35 C36 C37 -67.6(9) . . . . ?
C16 C35 C36 C41 114.9(7) . . . . ?
C17 C16 C35 C34 179.5(6) . . . . ?
C17 C16 C35 C36 2.0(10) . . . . ?
C17 C18 C19 N4 0.1(7) . . . . ?
C17 C18 C19 C20 177.7(6) . . . . ?
C18 C19 C20 C21 -176.5(6) . . . . ?
C18 C19 C20 C42 4.5(10) . . . . ?
C19 N4 C16 C17 1.3(7) . . . . ?
C19 N4 C16 C35 179.1(6) . . . . ?
C19 C20 C21 N5 -5.2(10) . . . . ?
C19 C20 C21 C22 173.7(6) . . . . ?
C19 C20 C42 C43 -64.2(9) . . . . ?
C19 C20 C42 C47 114.4(7) . . . . ?
C20 C21 C22 C23 180.0(6) . . . . ?
C20 C42 C43 C44 176.3(7) . . . . ?
C20 C42 C47 C46 -179.1(6) . . . . ?
C21 N5 C24 C23 1.2(7) . . . . ?
C21 N5 C24 C25 -178.9(6) . . . . ?
C21 C20 C42 C43 116.7(7) . . . . ?
C21 C20 C42 C47 -64.7(8) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C22 C23 C24 N5 -1.9(7) . . . . ?
C22 C23 C24 C25 178.3(6) . . . . ?
C23 C24 C25 C26 -172.0(6) . . . . ?
C23 C24 C25 C48 9.1(10) . . . . ?
C24 N5 C21 C20 178.8(6) . . . . ?
C24 N5 C21 C22 -0.2(7) . . . . ?
C24 C25 C26 N6 -8.4(11) . . . . ?
C24 C25 C26 C27 170.4(6) . . . . ?
C24 C25 C48 C49 -82.1(10) . . . . ?
C24 C25 C48 C53 96.8(10) . . . . ?
C25 C26 C27 C28 -177.2(7) . . . . ?
C25 C48 C49 C50 -179.5(9) . . . . ?
C25 C48 C53 C52 178.2(10) . . . . ?
C26 N6 C29 C28 -0.5(7) . . . . ?
C26 N6 C29 C30 -179.6(6) . . . . ?
C26 C25 C48 C49 98.9(10) . . . . ?
C26 C25 C48 C53 -82.2(10) . . . . ?
C26 C27 C28 C29 -2.1(8) . . . . ?
C27 C28 C29 N6 1.7(8) . . . . ?
C27 C28 C29 C30 -179.2(7) . . . . ?
C28 C29 C30 C31 -174.0(6) . . . . ?
C28 C29 C30 C54 3.2(10) . . . . ?
C29 N6 C26 C25 178.2(6) . . . . ?
C29 N6 C26 C27 -0.7(7) . . . . ?
C29 C30 C31 N7 3.1(11) . . . . ?
C29 C30 C31 C32 -177.2(6) . . . . ?
C29 C30 C54 C55 69.0(9) . . . . ?
C29 C30 C54 C59 -112.2(7) . . . . ?
C30 C31 C32 C33 -178.5(6) . . . . ?
C30 C54 C55 C56 179.9(7) . . . . ?
C30 C54 C59 C58 179.9(7) . . . . ?
C31 N7 C34 C33 1.9(7) . . . . ?
C31 N7 C34 C35 -178.3(6) . . . . ?
C31 C30 C54 C55 -113.6(7) . . . . ?
C31 C30 C54 C59 65.2(9) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C33 C34 N7 -1.1(7) . . . . ?
C32 C33 C34 C35 179.1(6) . . . . ?
C33 C34 C35 C16 175.1(6) . . . . ?
C33 C34 C35 C36 -7.3(9) . . . . ?
C34 N7 C31 C30 177.8(6) . . . . ?
C34 N7 C31 C32 -2.0(7) . . . . ?
C34 C35 C36 C37 114.6(7) . . . . ?
C34 C35 C36 C41 -62.9(9) . . . . ?
C35 C16 C17 C18 -179.1(6) . . . . ?
C35 C36 C37 C38 -176.1(7) . . . . ?
C35 C36 C41 C40 176.4(7) . . . . ?
C36 C37 C38 C39 -0.8(12) . . . . ?
C37 C36 C41 C40 -1.2(11) . . . . ?
C37 C38 C39 C40 -0.2(12) . . . . ?
C38 C39 C40 C41 0.5(12) . . . . ?
C39 C40 C41 C36 0.3(12) . . . . ?
C41 C36 C37 C38 1.5(11) . . . . ?
C42 C20 C21 N5 173.8(6) . . . . ?
C42 C20 C21 C22 -7.3(9) . . . . ?
C42 C43 C44 C45 2.2(13) . . . . ?
C43 C42 C47 C46 -0.4(10) . . . . ?
C43 C44 C45 C46 0.8(13) . . . . ?
C44 C45 C46 C47 -3.5(12) . . . . ?
C45 C46 C47 C42 3.4(11) . . . . ?
C47 C42 C43 C44 -2.3(11) . . . . ?
C48 C25 C26 N6 170.6(6) . . . . ?
C48 C25 C26 C27 -10.6(10) . . . . ?
C48 C49 C50 C51 0.0(16) . . . . ?
C49 C48 C53 C52 -2.8(16) . . . . ?
C49 C50 C51 C52 -0.5(17) . . . . ?
C50 C51 C52 C53 -0.6(18) . . . . ?
C51 C52 C53 C48 2.3(19) . . . . ?
C53 C48 C49 C50 1.6(15) . . . . ?
C54 C30 C31 N7 -174.2(6) . . . . ?
C54 C30 C31 C32 5.6(10) . . . . ?
C54 C55 C56 C57 0.9(12) . . . . ?
C55 C54 C59 C58 -1.2(11) . . . . ?
C55 C56 C57 C58 -2.8(12) . . . . ?
C56 C57 C58 C59 2.6(11) . . . . ?
C57 C58 C59 C54 -0.6(11) . . . . ?
C59 C54 C55 C56 1.1(10) . . . . ?
C60 N8 C63 C62 -0.6(7) . . . . ?
C60 N8 C63 C64 -180.0(6) . . . . ?
C60 C61 C62 C63 0.7(7) . . . . ?
C60 C85 C86 C87 111.4(9) . . . . ?
C60 C85 C86 C91 -72.2(9) . . . . ?
C61 C60 C85 C84 172.5(6) . . . . ?
C61 C60 C85 C86 -7.5(10) . . . . ?
C61 C62 C63 N8 0.0(7) . . . . ?
C61 C62 C63 C64 179.3(6) . . . . ?
C62 C63 C64 C65 -177.7(6) . . . . ?
C62 C63 C64 C92 -0.8(9) . . . . ?
C63 N8 C60 C61 1.0(7) . . . . ?
C63 N8 C60 C85 -179.4(6) . . . . ?
C63 C64 C65 N11 2.2(10) . . . . ?
C63 C64 C65 C66 178.2(6) . . . . ?
C63 C64 C92 C93 92.2(8) . . . . ?
C63 C64 C92 C97 -89.4(8) . . . . ?
C64 C65 C66 C67 -177.2(6) . . . . ?
C64 C92 C93 C94 -179.8(6) . . . . ?
C64 C92 C97 C96 -179.4(8) . . . . ?
C65 N11 C68 C67 0.4(7) . . . . ?
C65 N11 C68 C69 -173.1(6) . . . . ?
C65 C64 C92 C93 -90.7(7) . . . . ?
C65 C64 C92 C97 87.7(9) . . . . ?
C65 C66 C67 C68 0.9(7) . . . . ?
C66 C67 C68 N11 -0.8(8) . . . . ?
C66 C67 C68 C69 172.9(6) . . . . ?
C67 C68 C69 C70 -171.7(6) . . . . ?
C67 C68 C69 C142 8.9(9) . . . . ?
C68 N11 C65 C64 176.6(6) . . . . ?
C68 N11 C65 C66 0.1(7) . . . . ?
C68 C69 C70 N10 -5.1(11) . . . . ?
C68 C69 C70 C71 178.1(6) . . . . ?
C68 C69 C142 C143 -101.7(8) . . . . ?
C68 C69 C142 C147 76.6(9) . . . . ?
C69 C70 C71 C72 175.9(6) . . . . ?
C69 C142 C143 C144 175.4(7) . . . . ?
C69 C142 C147 C146 -175.8(7) . . . . ?
C70 N10 C73 C72 -1.5(7) . . . . ?
C70 N10 C73 C74 173.8(6) . . . . ?
C70 C69 C142 C143 78.8(9) . . . . ?
C70 C69 C142 C147 -102.9(8) . . . . ?
C70 C71 C72 C73 0.4(7) . . . . ?
C71 C72 C73 N10 0.7(7) . . . . ?
C71 C72 C73 C74 -174.7(6) . . . . ?
C72 C73 C74 C75 2.4(10) . . . . ?
C72 C73 C74 C81 -179.6(6) . . . . ?
C73 N10 C70 C69 -175.5(6) . . . . ?
C73 N10 C70 C71 1.8(7) . . . . ?
C73 C74 C75 C76 98.5(8) . . . . ?
C73 C74 C75 C80 -83.7(8) . . . . ?
C73 C74 C81 N9 4.5(11) . . . . ?
C73 C74 C81 C82 -176.5(7) . . . . ?
C74 C75 C76 C77 179.3(7) . . . . ?
C74 C75 C80 C79 179.8(6) . . . . ?
C74 C81 C82 C83 -178.7(6) . . . . ?
C75 C74 C81 N9 -177.5(6) . . . . ?
C75 C74 C81 C82 1.5(10) . . . . ?
C75 C76 C77 C78 -0.8(13) . . . . ?
C76 C75 C80 C79 -2.4(10) . . . . ?
C76 C77 C78 C79 1.1(12) . . . . ?
C77 C78 C79 C80 -2.1(11) . . . . ?
C78 C79 C80 C75 2.8(10) . . . . ?
C80 C75 C76 C77 1.4(11) . . . . ?
C81 N9 C84 C83 2.2(7) . . . . ?
C81 N9 C84 C85 178.4(6) . . . . ?
C81 C74 C75 C76 -79.6(9) . . . . ?
C81 C74 C75 C80 98.2(7) . . . . ?
C81 C82 C83 C84 1.0(8) . . . . ?
C82 C83 C84 N9 -2.0(8) . . . . ?
C82 C83 C84 C85 -178.1(7) . . . . ?
C83 C84 C85 C60 173.5(7) . . . . ?
C83 C84 C85 C86 -6.5(10) . . . . ?
C84 N9 C81 C74 177.5(6) . . . . ?
C84 N9 C81 C82 -1.6(7) . . . . ?
C84 C85 C86 C87 -68.6(10) . . . . ?
C84 C85 C86 C91 107.9(8) . . . . ?
C85 C60 C61 C62 179.4(6) . . . . ?
C85 C86 C87 C88 176.6(9) . . . . ?
C85 C86 C91 C90 -177.4(8) . . . . ?
C86 C87 C88 C89 0.7(17) . . . . ?
C87 C86 C91 C90 -0.8(13) . . . . ?
C87 C88 C89 C90 -0.6(16) . . . . ?
C88 C89 C90 C91 -0.2(15) . . . . ?
C89 C90 C91 C86 0.9(14) . . . . ?
C91 C86 C87 C88 0.0(15) . . . . ?
C92 C64 C65 N11 -174.7(6) . . . . ?
C92 C64 C65 C66 1.2(9) . . . . ?
C92 C93 C94 C95 -1.5(11) . . . . ?
C93 C92 C97 C96 -1.0(13) . . . . ?
C93 C94 C95 C96 0.5(13) . . . . ?
C94 C95 C96 C97 0.3(14) . . . . ?
C95 C96 C97 C92 0.0(16) . . . . ?
C97 C92 C93 C94 1.8(11) . . . . ?
C98 C99 C100 C101 -179.8(7) . . . . ?
C98 C117 C118 C119 -177.8(9) . . . . ?
C98 C117 C122 C121 179.1(8) . . . . ?
C99 N13 C102 C101 0.5(8) . . . . ?
C99 N13 C102 C103 -176.4(7) . . . . ?
C99 C98 C117 C118 112.9(9) . . . . ?
C99 C98 C117 C122 -66.0(10) . . . . ?
C99 C98 C141 N14 -3.6(12) . . . . ?
C99 C98 C141 C116 173.1(7) . . . . ?
C99 C100 C101 C102 1.2(9) . . . . ?
C100 C101 C102 N13 -1.1(9) . . . . ?
C100 C101 C102 C103 175.8(7) . . . . ?
C101 C102 C103 C104 -176.5(7) . . . . ?
C101 C102 C103 C123 1.1(10) . . . . ?
C102 N13 C99 C98 179.2(7) . . . . ?
C102 N13 C99 C100 0.2(8) . . . . ?
C102 C103 C104 N12 -7.9(11) . . . . ?
C102 C103 C104 C105 168.4(7) . . . . ?
C102 C103 C123 C124 -78.8(10) . . . . ?
C102 C103 C123 C128 99.2(8) . . . . ?
C103 C104 C105 C106 -179.2(6) . . . . ?
C103 C123 C124 C125 179.3(9) . . . . ?
C103 C123 C128 C127 -179.7(7) . . . . ?
C104 N12 C107 C106 -3.4(7) . . . . ?
C104 N12 C107 C108 -178.5(6) . . . . ?
C104 C103 C123 C124 99.0(9) . . . . ?
C104 C103 C123 C128 -83.0(8) . . . . ?
C104 C105 C106 C107 0.3(8) . . . . ?
C105 C106 C107 N12 1.9(8) . . . . ?
C105 C106 C107 C108 177.0(6) . . . . ?
C106 C107 C108 C109 -168.9(7) . . . . ?
C106 C107 C108 C129 11.9(10) . . . . ?
C107 N12 C104 C103 -179.7(6) . . . . ?
C107 N12 C104 C105 3.6(7) . . . . ?
C107 C108 C109 N15 -0.8(11) . . . . ?
C107 C108 C109 C110 179.6(7) . . . . ?
C107 C108 C129 C130 -121.2(8) . . . . ?
C107 C108 C129 C134 57.9(10) . . . . ?
C108 C109 C110 C111 -178.9(7) . . . . ?
C108 C129 C130 C131 -179.1(7) . . . . ?
C108 C129 C134 C133 178.3(7) . . . . ?
C109 N15 C112 C111 -0.5(7) . . . . ?
C109 N15 C112 C113 -179.9(6) . . . . ?
C109 C108 C129 C130 59.6(10) . . . . ?
C109 C108 C129 C134 -121.3(8) . . . . ?
C109 C110 C111 C112 -1.7(8) . . . . ?
C110 C111 C112 N15 1.4(8) . . . . ?
C110 C111 C112 C113 -179.1(7) . . . . ?
C111 C112 C113 C114 -176.5(7) . . . . ?
C111 C112 C113 C135 4.2(10) . . . . ?
C112 N15 C109 C108 179.8(7) . . . . ?
C112 N15 C109 C110 -0.5(7) . . . . ?
C112 C113 C114 N14 1.1(11) . . . . ?
C112 C113 C114 C115 179.8(7) . . . . ?
C112 C113 C135 C136 61.4(8) . . . . ?
C112 C113 C135 C140 -116.9(7) . . . . ?
C113 C114 C115 C116 -179.9(7) . . . . ?
C113 C135 C136 C137 -177.6(6) . . . . ?
C113 C135 C140 C139 179.0(6) . . . . ?
C114 N14 C141 C98 176.4(7) . . . . ?
C114 N14 C141 C116 -0.8(8) . . . . ?
C114 C113 C135 C136 -118.0(7) . . . . ?
C114 C113 C135 C140 63.7(8) . . . . ?
C114 C115 C116 C141 0.5(9) . . . . ?
C115 C116 C141 N14 0.1(9) . . . . ?
C115 C116 C141 C98 -177.1(7) . . . . ?
C117 C98 C99 N13 -175.4(6) . . . . ?
C117 C98 C99 C100 3.4(11) . . . . ?
C117 C98 C141 N14 174.2(7) . . . . ?
C117 C98 C141 C116 -9.0(11) . . . . ?
C117 C118 C119 C120 -1.4(17) . . . . ?
C118 C117 C122 C121 0.2(13) . . . . ?
C118 C119 C120 C121 0.5(18) . . . . ?
C119 C120 C121 C122 0.7(17) . . . . ?
C120 C121 C122 C117 -1.1(14) . . . . ?
C122 C117 C118 C119 1.1(15) . . . . ?
C123 C103 C104 N12 174.5(6) . . . . ?
C123 C103 C104 C105 -9.2(10) . . . . ?
C123 C124 C125 C126 0.9(17) . . . . ?
C124 C123 C128 C127 -1.7(12) . . . . ?
C124 C125 C126 C127 -2.7(16) . . . . ?
C125 C126 C127 C128 2.3(15) . . . . ?
C126 C127 C128 C123 -0.1(14) . . . . ?
C128 C123 C124 C125 1.3(15) . . . . ?
C129 C108 C109 N15 178.3(6) . . . . ?
C129 C108 C109 C110 -1.3(11) . . . . ?
C129 C130 C131 C132 -1.3(12) . . . . ?
C130 C129 C134 C133 -2.6(12) . . . . ?
C130 C131 C132 C133 1.5(13) . . . . ?
C131 C132 C133 C134 -2.2(13) . . . . ?
C132 C133 C134 C129 2.8(13) . . . . ?
C134 C129 C130 C131 1.9(11) . . . . ?
C135 C113 C114 N14 -179.5(6) . . . . ?
C135 C113 C114 C115 -0.9(10) . . . . ?
C135 C136 C137 C138 -1.2(10) . . . . ?
C136 C135 C140 C139 0.6(10) . . . . ?
C136 C137 C138 C139 0.2(11) . . . . ?
C137 C138 C139 C140 1.2(11) . . . . ?
C138 C139 C140 C135 -1.6(11) . . . . ?
C140 C135 C136 C137 0.8(10) . . . . ?
C141 N14 C114 C113 180.0(6) . . . . ?
C141 N14 C114 C115 1.1(8) . . . . ?
C141 C98 C99 N13 2.4(12) . . . . ?
C141 C98 C99 C100 -178.8(7) . . . . ?
C141 C98 C117 C118 -65.1(11) . . . . ?
C141 C98 C117 C122 116.0(8) . . . . ?
C142 C69 C70 N10 174.4(6) . . . . ?
C142 C69 C70 C71 -2.4(10) . . . . ?
C142 C143 C144 C145 0.9(13) . . . . ?
C143 C142 C147 C146 2.5(12) . . . . ?
C143 C144 C145 C146 1.5(13) . . . . ?
C144 C145 C146 C147 -1.9(13) . . . . ?
C145 C146 C147 C142 -0.1(12) . . . . ?
C147 C142 C143 C144 -2.9(12) . . . . ?
C1S C2S C3S C4S -179.3 . . . . ?
C2S C3S C4S C5S 180.0 . . . . ?
C3S C4S C5S C6S 179.3 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 167 electrons were found in a volume of 760 cubic angstroms in 2 voids per unit cell, with poorly defined molecules of solvent (CHCl3 and hexane).
The crystallization solvent was CHCl3/hexane and NMR spectroscopy indicated the presence of both CHCl3 and hexane in the bulk crystalline sample. Although this could be consistent with the presence of roughly 2 molecules of hexane and 1 molecule of CHCl3 in the unit cell (which account for 158 electrons per unit cell). The exact proportion of the solvents in the crystal is difficult to determine due to their similar electron count.
Moreover, the crystals were observed to lose solvent very quickly during the preparation of the sample, and therefore the exact amount of hexane or CHCl3 is expected to vary among crystals due to their partial loss
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.302 0.291 0.905 257.2 53.6 '1 hexane'
2 -0.211 0.251 0.363 36.6 0.0 ?
3 0.000 0.500 0.500 245.7 59.4 '1 CHCl3'
4 -0.302 0.709 0.095 257.2 49.7 '1 hexane'
5 0.211 0.749 0.637 36.6 3.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2195703'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 Bi Cl2 N3'
_chemical_formula_sum            'C15 H12 Bi Cl2 N3'
_chemical_formula_weight         514.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Bi C15 Cl2 H12 N3'
_chemical_oxdiff_usercomment     'yellow needle'
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'
Bi Bi -4.1077 10.2566 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4717(14)
_cell_length_b                   15.5617(7)
_cell_length_c                   14.976(2)
_cell_angle_alpha                90
_cell_angle_beta                 134.03(3)
_cell_angle_gamma                90
_cell_volume                     1587.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2602
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4940
_cell_measurement_theta_min      3.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.441
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 5 -4 0.0952
-2 -5 4 0.0952
3 1 2 0.2017
-1 1 2 0.0775
1 -1 -2 0.0775
0 -1 5 0.1810
2 3 3 0.1854
-2 -3 -3 0.1643
-3 5 1 0.1336
-5 -2 5 0.1216
5 -5 -6 0.0951

_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.155
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 5.0000 -4.0000 0.0158 -0.0012 0.2970
-2.0000 -5.0000 4.0000 -0.0158 0.0012 -0.2970
3.0000 1.0000 2.0000 -0.1394 -0.3932 0.0143
-1.0000 1.0000 2.0000 -0.1018 0.0201 -0.0210
1.0000 -1.0000 -2.0000 0.1018 -0.0201 0.0210
-0.0000 -1.0000 5.0000 -0.1842 -0.2275 -0.1579
2.0000 3.0000 3.0000 -0.2259 -0.3232 0.0540
-2.0000 -3.0000 -3.0000 0.2259 0.3232 -0.0540
-3.0000 5.0000 1.0000 -0.1481 0.2935 0.1313
-5.0000 -2.0000 5.0000 -0.1103 0.2836 -0.2385
5.0000 -5.0000 -6.0000 0.3403 -0.2782 0.0078

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8305
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.764
_diffrn_reflns_theta_min         3.394
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   9.00   1.00    5.48    --   12.36 -37.00-180.00   27
  2  ω    -75.00  93.00   1.00    5.48    --   12.36   0.00-120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094074000
_diffrn_orient_matrix_UB_12      -0.0268290000
_diffrn_orient_matrix_UB_13      -0.0421961000
_diffrn_orient_matrix_UB_21      -0.1033393000
_diffrn_orient_matrix_UB_22      0.0055692000
_diffrn_orient_matrix_UB_23      -0.0443961000
_diffrn_orient_matrix_UB_31      0.0088358000
_diffrn_orient_matrix_UB_32      0.0364234000
_diffrn_orient_matrix_UB_33      -0.0242975000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2857
_reflns_number_total             3779
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23), C24(H24),
 C25(H25), C32(H32), C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.78945(3) 0.25453(2) 0.53393(2) 0.03335(8) Uani 1 1 d . . . . .
Cl1 Cl 0.6536(2) 0.14046(8) 0.36633(14) 0.0554(4) Uani 1 1 d . . . . .
N1 N 0.6523(7) 0.1499(3) 0.7399(5) 0.0609(13) Uani 1 1 d . . . . .
Cl2 Cl 0.9460(2) 0.36432(7) 0.71205(13) 0.0467(3) Uani 1 1 d . . . . .
N2 N 1.1714(7) 0.4104(3) 0.5295(5) 0.0564(13) Uani 1 1 d . . . . .
N3 N 0.1787(6) 0.3473(3) 0.2310(4) 0.0517(12) Uani 1 1 d . . . . .
C11 C 0.7331(7) 0.1654(3) 0.6227(5) 0.0357(11) Uani 1 1 d . . . . .
C12 C 0.6989(8) 0.1988(4) 0.6903(5) 0.0484(14) Uani 1 1 d . . . . .
H12 H 0.708374 0.257895 0.702272 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6460(9) 0.0654(4) 0.7235(6) 0.0595(16) Uani 1 1 d . . . . .
H13 H 0.614645 0.030278 0.757926 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6825(8) 0.0274(3) 0.6599(6) 0.0549(16) Uani 1 1 d . . . . .
H14 H 0.679728 -0.032086 0.653149 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7237(7) 0.0788(3) 0.6053(5) 0.0473(14) Uani 1 1 d . . . . .
H15 H 0.744507 0.055173 0.558222 0.057 Uiso 1 1 calc R U . . .
C21 C 1.0064(7) 0.2943(3) 0.5271(5) 0.0363(11) Uani 1 1 d . . . . .
C22 C 1.0566(7) 0.3800(3) 0.5440(5) 0.0419(12) Uani 1 1 d . . . . .
H22 H 1.009015 0.417681 0.566118 0.050 Uiso 1 1 calc R U . . .
C23 C 1.2401(9) 0.3534(4) 0.5010(6) 0.0606(17) Uani 1 1 d . . . . .
H23 H 1.322004 0.373223 0.491811 0.073 Uiso 1 1 calc R U . . .
C24 C 1.1975(9) 0.2674(4) 0.4845(6) 0.0555(16) Uani 1 1 d . . . . .
H24 H 1.249263 0.230505 0.464372 0.067 Uiso 1 1 calc R U . . .
C25 C 1.0780(8) 0.2363(3) 0.4978(5) 0.0459(14) Uani 1 1 d . . . . .
H25 H 1.046513 0.178274 0.487410 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5253(7) 0.3372(3) 0.4047(5) 0.0338(11) Uani 1 1 d . . . . .
C32 C 0.3432(8) 0.3008(3) 0.3124(5) 0.0445(13) Uani 1 1 d . . . . .
H32 H 0.333748 0.241199 0.306116 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2014(8) 0.4324(3) 0.2403(5) 0.0555(16) Uani 1 1 d . . . . .
H33 H 0.090147 0.466089 0.183057 0.067 Uiso 1 1 calc R U . . .
C34 C 0.3763(8) 0.4730(3) 0.3280(5) 0.0495(15) Uani 1 1 d . . . . .
H34 H 0.383102 0.532722 0.330445 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5422(7) 0.4249(3) 0.4126(5) 0.0421(13) Uani 1 1 d . . . . .
H35 H 0.663683 0.451101 0.474036 0.050 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
Bi1 Cl1 2.5722(14) . ?
Bi1 Cl2 2.5953(14) . ?
Bi1 C11 2.228(5) . ?
Bi1 C21 2.215(5) . ?
Bi1 C31 2.220(5) . ?
N1 C12 1.335(7) . ?
N1 C13 1.331(7) . ?
N2 C22 1.335(6) . ?
N2 C23 1.334(7) . ?
N3 C32 1.341(6) . ?
N3 C33 1.333(6) . ?
C11 C12 1.362(7) . ?
C11 C15 1.363(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.354(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(7) . ?
C15 H15 0.9300 . ?
C21 C22 1.379(6) . ?
C21 C25 1.371(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.370(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(7) . ?
C25 H25 0.9300 . ?
C31 C32 1.376(7) . ?
C31 C35 1.371(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.359(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(7) . ?
C35 H35 0.9300 . ?

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
Cl1 Bi1 Cl2 176.56(5) . . ?
C11 Bi1 Cl1 89.29(13) . . ?
C11 Bi1 Cl2 89.96(13) . . ?
C21 Bi1 Cl1 89.94(13) . . ?
C21 Bi1 Cl2 88.74(13) . . ?
C21 Bi1 C11 144.69(17) . . ?
C21 Bi1 C31 108.54(17) . . ?
C31 Bi1 Cl1 93.03(13) . . ?
C31 Bi1 Cl2 90.41(13) . . ?
C31 Bi1 C11 106.75(17) . . ?
C13 N1 C12 116.7(5) . . ?
C23 N2 C22 116.7(4) . . ?
C33 N3 C32 116.1(5) . . ?
C12 C11 Bi1 119.0(3) . . ?
C12 C11 C15 120.1(5) . . ?
C15 C11 Bi1 120.8(4) . . ?
N1 C12 C11 122.6(5) . . ?
N1 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N1 C13 H13 118.0 . . ?
N1 C13 C14 124.1(5) . . ?
C14 C13 H13 118.0 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
C11 C15 C14 117.9(5) . . ?
C11 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C22 C21 Bi1 118.3(4) . . ?
C25 C21 Bi1 120.8(3) . . ?
C25 C21 C22 120.7(5) . . ?
N2 C22 C21 122.0(5) . . ?
N2 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N2 C23 H23 118.0 . . ?
N2 C23 C24 124.0(5) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C21 C25 H25 121.3 . . ?
C24 C25 C21 117.3(5) . . ?
C24 C25 H25 121.3 . . ?
C32 C31 Bi1 120.3(3) . . ?
C35 C31 Bi1 120.6(4) . . ?
C35 C31 C32 119.1(5) . . ?
N3 C32 C31 123.0(5) . . ?
N3 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
N3 C33 H33 117.9 . . ?
N3 C33 C34 124.3(5) . . ?
C34 C33 H33 117.9 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(5) . . ?
C35 C34 H34 120.5 . . ?
C31 C35 H35 120.8 . . ?
C34 C35 C31 118.4(5) . . ?
C34 C35 H35 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 C11 C12 N1 175.9(4) . . . . ?
Bi1 C11 C15 C14 -178.1(4) . . . . ?
Bi1 C21 C22 N2 -173.5(4) . . . . ?
Bi1 C21 C25 C24 174.2(4) . . . . ?
Bi1 C31 C32 N3 -179.4(4) . . . . ?
Bi1 C31 C35 C34 177.5(4) . . . . ?
N1 C13 C14 C15 -1.8(10) . . . . ?
N2 C23 C24 C25 -0.2(10) . . . . ?
N3 C33 C34 C35 0.5(10) . . . . ?
C12 N1 C13 C14 -0.4(9) . . . . ?
C12 C11 C15 C14 -1.1(8) . . . . ?
C13 N1 C12 C11 1.9(9) . . . . ?
C13 C14 C15 C11 2.5(8) . . . . ?
C15 C11 C12 N1 -1.2(8) . . . . ?
C22 N2 C23 C24 1.0(9) . . . . ?
C22 C21 C25 C24 -0.9(8) . . . . ?
C23 N2 C22 C21 -1.7(8) . . . . ?
C23 C24 C25 C21 0.2(9) . . . . ?
C25 C21 C22 N2 1.8(8) . . . . ?
C32 N3 C33 C34 -2.3(9) . . . . ?
C32 C31 C35 C34 0.2(8) . . . . ?
C33 N3 C32 C31 3.0(8) . . . . ?
C33 C34 C35 C31 0.5(8) . . . . ?
C35 C31 C32 N3 -2.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# 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_3Py
_database_code_depnum_ccdc_archive 'CCDC 2195701'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 Cl2 N4 Sb'
_chemical_formula_sum            'C20 H17 Cl2 N4 Sb'
_chemical_formula_weight         506.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   9.8444(6)
_cell_length_b                   7.4353(4)
_cell_length_c                   14.6876(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.385(6)
_cell_angle_gamma                90
_cell_volume                     1031.41(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1896
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3280
_cell_measurement_theta_min      3.9630
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -5 1 0.0281
3 5 -1 0.0581
1 0 5 0.0667
-1 0 -5 0.0667
5 -3 -4 0.0427
-5 3 4 0.0427

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5224
_diffrn_reflns_point_group_measured_fraction_full 0.732
_diffrn_reflns_point_group_measured_fraction_max 0.582
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.479
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  18.00   1.00   18.31    --  -10.48 -77.00 -60.00  105
  2  ω     69.00  99.00   1.00   18.31    --   12.36-178.00 -90.00   30
  3  ω     40.00 100.00   1.00   18.31    --   12.36-178.00-180.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.370
_reflns_Friedel_fraction_full    0.465
_reflns_Friedel_fraction_max     0.315
_reflns_number_gt                2908
_reflns_number_total             3348
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.49861(12) 0.26289(6) 0.50746(9) 0.03482(13) Uani 1 1 d . . . . .
Cl1 Cl 0.6179(3) 0.5182(3) 0.60221(16) 0.0499(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3907(2) 0.0174(3) 0.39816(16) 0.0488(6) Uani 1 1 d . . . . .
N1 N 0.9455(7) 0.1547(11) 0.5239(5) 0.0545(19) Uani 1 1 d . . . . .
N2 N 0.2840(8) -0.0092(13) 0.6902(6) 0.075(3) Uani 1 1 d . . . . .
N3 N 0.1336(10) 0.5993(12) 0.5027(5) 0.066(3) Uani 1 1 d . . . . .
N4 N 0.5455(8) 0.4091(9) 0.3706(4) 0.0401(17) Uani 1 1 d . . . . .
C1 C 0.7006(8) 0.1403(11) 0.5215(5) 0.0350(18) Uani 1 1 d . . . . .
C2 C 0.8189(9) 0.2328(11) 0.5146(6) 0.0414(19) Uani 1 1 d . . . . .
H2 H 0.810703 0.355839 0.502967 0.050 Uiso 1 1 calc R U . . .
C3 C 0.9526(9) -0.0228(12) 0.5413(7) 0.052(2) Uani 1 1 d . . . . .
H3 H 1.038903 -0.080322 0.548536 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8402(9) -0.1242(12) 0.5489(7) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.850030 -0.247210 0.560169 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7141(9) -0.0415(11) 0.5396(6) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.636837 -0.107601 0.545561 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4553(10) 0.1358(11) 0.6267(6) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.5560(9) 0.1075(13) 0.7108(6) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.648632 0.144890 0.718222 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5210(10) 0.0239(13) 0.7845(6) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.589138 0.004993 0.842087 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3856(13) -0.0304(14) 0.7718(7) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.362216 -0.085162 0.822267 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3211(10) 0.0728(14) 0.6207(6) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.251496 0.089021 0.563492 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3040(9) 0.4101(10) 0.4594(5) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.2600(11) 0.5146(12) 0.5228(6) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.321206 0.528017 0.583475 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0500(12) 0.5762(14) 0.4148(7) 0.067(3) Uani 1 1 d . . . . .
H13 H -0.039548 0.628158 0.399319 0.080 Uiso 1 1 calc R U . . .
C14 C 0.0866(11) 0.4824(13) 0.3465(6) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.025544 0.475855 0.285412 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2152(10) 0.3969(12) 0.3687(6) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.242091 0.330760 0.322894 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5322(10) 0.5852(11) 0.3600(6) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.504415 0.651678 0.405275 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5581(12) 0.6745(13) 0.2841(7) 0.065(3) Uani 1 1 d . . . . .
H17 H 0.549681 0.798900 0.279165 0.078 Uiso 1 1 calc R U . . .
C18 C 0.5965(11) 0.5769(14) 0.2162(6) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.610095 0.633111 0.162849 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6140(10) 0.3976(13) 0.2282(6) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.644238 0.329350 0.184543 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5872(9) 0.3170(12) 0.3048(6) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.598406 0.193103 0.311666 0.054 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 Cl1 2.449(2) . ?
Sb1 Cl2 2.465(2) . ?
Sb1 N4 2.441(6) . ?
Sb1 C1 2.144(8) . ?
Sb1 C6 2.136(8) . ?
Sb1 C11 2.146(8) . ?
N1 C2 1.347(10) . ?
N1 C3 1.342(11) . ?
N2 C9 1.335(13) . ?
N2 C10 1.326(11) . ?
N3 C12 1.351(12) . ?
N3 C13 1.332(13) . ?
N4 C16 1.321(10) . ?
N4 C20 1.340(10) . ?
C1 C2 1.380(11) . ?
C1 C5 1.377(11) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.369(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(11) . ?
C6 C10 1.380(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.374(11) . ?
C11 C15 1.375(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.351(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.381(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(11) . ?
C20 H20 0.9300 . ?

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
Cl1 Sb1 Cl2 173.54(11) . . ?
N4 Sb1 Cl1 87.20(17) . . ?
N4 Sb1 Cl2 86.58(18) . . ?
C1 Sb1 Cl1 89.5(2) . . ?
C1 Sb1 Cl2 88.0(2) . . ?
C1 Sb1 N4 83.3(3) . . ?
C1 Sb1 C11 165.1(3) . . ?
C6 Sb1 Cl1 93.0(2) . . ?
C6 Sb1 Cl2 93.3(2) . . ?
C6 Sb1 N4 179.4(3) . . ?
C6 Sb1 C1 97.3(3) . . ?
C6 Sb1 C11 97.4(3) . . ?
C11 Sb1 Cl1 91.8(2) . . ?
C11 Sb1 Cl2 89.0(2) . . ?
C11 Sb1 N4 82.0(3) . . ?
C3 N1 C2 116.1(7) . . ?
C10 N2 C9 116.5(8) . . ?
C13 N3 C12 115.5(8) . . ?
C16 N4 Sb1 120.3(5) . . ?
C16 N4 C20 117.5(7) . . ?
C20 N4 Sb1 122.3(5) . . ?
C2 C1 Sb1 124.1(6) . . ?
C5 C1 Sb1 118.1(6) . . ?
C5 C1 C2 117.8(8) . . ?
N1 C2 C1 123.6(8) . . ?
N1 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
N1 C3 H3 118.1 . . ?
N1 C3 C4 123.8(8) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.7 . . ?
C1 C5 H5 120.0 . . ?
C4 C5 C1 119.9(8) . . ?
C4 C5 H5 120.0 . . ?
C7 C6 Sb1 123.3(7) . . ?
C7 C6 C10 116.3(8) . . ?
C10 C6 Sb1 120.4(6) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(8) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(8) . . ?
C9 C8 H8 120.6 . . ?
N2 C9 C8 123.2(8) . . ?
N2 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N2 C10 C6 125.0(8) . . ?
N2 C10 H10 117.5 . . ?
C6 C10 H10 117.5 . . ?
C12 C11 Sb1 119.2(6) . . ?
C12 C11 C15 117.5(8) . . ?
C15 C11 Sb1 123.2(6) . . ?
N3 C12 C11 124.3(9) . . ?
N3 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
N3 C13 H13 117.8 . . ?
N3 C13 C14 124.4(10) . . ?
C14 C13 H13 117.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(9) . . ?
C15 C14 H14 120.5 . . ?
C11 C15 H15 120.4 . . ?
C14 C15 C11 119.3(8) . . ?
C14 C15 H15 120.4 . . ?
N4 C16 H16 118.8 . . ?
N4 C16 C17 122.5(8) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(9) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
N4 C20 C19 122.7(8) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N4 C16 C17 179.7(8) . . . . ?
Sb1 N4 C20 C19 -179.8(7) . . . . ?
Sb1 C1 C2 N1 179.7(6) . . . . ?
Sb1 C1 C5 C4 179.9(7) . . . . ?
Sb1 C6 C7 C8 -179.6(7) . . . . ?
Sb1 C6 C10 N2 179.4(9) . . . . ?
Sb1 C11 C12 N3 -173.5(8) . . . . ?
Sb1 C11 C15 C14 173.8(7) . . . . ?
N1 C3 C4 C5 -0.8(16) . . . . ?
N3 C13 C14 C15 3.2(17) . . . . ?
N4 C16 C17 C18 1.3(16) . . . . ?
C2 N1 C3 C4 0.5(14) . . . . ?
C2 C1 C5 C4 -0.9(13) . . . . ?
C3 N1 C2 C1 -0.4(12) . . . . ?
C3 C4 C5 C1 1.0(14) . . . . ?
C5 C1 C2 N1 0.6(12) . . . . ?
C6 C7 C8 C9 0.4(15) . . . . ?
C7 C6 C10 N2 1.1(16) . . . . ?
C7 C8 C9 N2 1.0(17) . . . . ?
C9 N2 C10 C6 0.2(17) . . . . ?
C10 N2 C9 C8 -1.3(17) . . . . ?
C10 C6 C7 C8 -1.4(14) . . . . ?
C12 N3 C13 C14 -2.8(17) . . . . ?
C12 C11 C15 C14 -2.1(13) . . . . ?
C13 N3 C12 C11 -0.2(15) . . . . ?
C13 C14 C15 C11 -0.6(15) . . . . ?
C15 C11 C12 N3 2.5(14) . . . . ?
C16 N4 C20 C19 -0.9(13) . . . . ?
C16 C17 C18 C19 -3.1(16) . . . . ?
C17 C18 C19 C20 2.9(15) . . . . ?
C18 C19 C20 N4 -1.0(15) . . . . ?
C20 N4 C16 C17 0.7(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2Zn-closed
_database_code_depnum_ccdc_archive 'CCDC 2195698'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_2Zn-closed          
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C80 Check
RESPONSE:The first three alerts are due to an incipient disorder affecting one
of the phenyl groups of one of the three porphyrins, leading to some atoms
 with a prolate ellipsoid
;
_vrf_PLAT242_2Zn-closed          
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C79 Check
RESPONSE:The first three alerts are due to an incipient disorder affecting one
of the phenyl groups of one of the three porphyrins, leading to some atoms
 with a prolate ellipsoid
;
_vrf_PLAT910_2Zn-closed          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 23 Note
RESPONSE:The unit cell is relatively large, and these low angle reflections 
are probably missing due to the beamstop and/or were overflows.
;
_vrf_PLAT973_2Zn-closed          
;
PROBLEM: Check Calcd Positive Resid. Density on Bi1 1.57 eA-3
RESPONSE: This is likely due to Fourier truncation ripples from the
 heavy Bi atom and/or absorption effects.
;
# end Validation Reply Form
_audit_creation_date             2022-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C147 H95 Bi N15 Zn3, 3(C H Cl3)'
_chemical_formula_sum            'C150 H98 Bi Cl9 N15 Zn3'
_chemical_formula_weight         2834.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3955(3)
_cell_length_b                   21.5477(7)
_cell_length_c                   25.0484(8)
_cell_angle_alpha                92.054(3)
_cell_angle_beta                 98.955(2)
_cell_angle_gamma                94.962(2)
_cell_volume                     7106.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11686
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      24.9540
_cell_measurement_theta_min      2.8390
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2858
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -5 0.0733
0 3 5 0.0393
5 -1 -1 0.2158
-5 1 1 0.2158
0 1 -1 0.0142
0 -1 1 0.0312

_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      180.00(14)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  18.00   1.00   25.00    --  -10.64  57.00 -60.00   52
  2  ω    -20.00  30.00   1.00   25.00    --  -10.64 -99.00-180.00   50
  3  ω     51.00  98.00   1.00   25.00    --   12.51 178.00  90.00   47
  4  ω    -12.00  87.00   1.00   25.00    --   12.51  37.00-180.00   99
  5  ω    -68.00  27.00   1.00   25.00    --   12.51 -19.00   0.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17315
_reflns_number_total             25082
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1603
_refine_ls_number_reflns         25082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²+1.2989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C2S(H2S), C1S(H1S), C3S(H3S)
1.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23), C24(H24),
 C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C43(H43), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C69(H69), C70(H70), C71(H71),
  C72(H72), C73(H73), C75(H75), C76(H76), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C88(H88), C89(H89), C93(H93), C94(H94), C95(H95), C96(H96),
  C97(H97), C100(H100), C101(H101), C105(H105), C106(H106), C107(H107),
 C108(H108), C109(H109), C111(H111), C112(H112), C116(H116), C117(H117),
 C118(H118), C119(H119), C120(H120), C122(H122), C123(H123), C126(H126),
 C127(H127), C128(H128), C129(H129), C130(H130), C133(H133), C134(H134),
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142), C144(H144),
 C145(H145), C149(H149), C150(H150), C151(H151), C152(H152), C154(H154),
 C156(H156), C157(H157), C161(H161), C162(H162), C163(H163), C164(H164),
 C165(H165), C167(H167), C168(H168), C171(H171), C172(H172), C173(H173),
 C174(H174), C175(H175)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.64406(2) 0.74871(2) 0.32892(2) 0.03002(8) Uani 1 1 d . . . . .
Zn1 Zn 0.72174(4) 0.64038(3) 0.10484(3) 0.02490(16) Uani 1 1 d . . . . .
Zn2 Zn 0.88447(5) 0.64577(3) 0.52573(3) 0.02587(16) Uani 1 1 d . . . . .
Zn3 Zn 0.60355(5) 1.02394(3) 0.30356(3) 0.02499(16) Uani 1 1 d . . . . .
N1 N 0.7459(4) 0.6437(3) 0.1918(2) 0.0313(12) Uani 1 1 d . . . . .
N2 N 0.8700(3) 0.7258(2) 0.47493(19) 0.0289(12) Uani 1 1 d . . . . .
N3 N 0.6570(3) 0.9406(2) 0.26968(19) 0.0273(11) Uani 1 1 d . . . . .
N11 N 0.7671(3) 0.7320(2) 0.09267(19) 0.0256(11) Uani 1 1 d . . . . .
N12 N 0.5725(3) 0.6618(2) 0.08989(19) 0.0262(11) Uani 1 1 d . . . . .
N13 N 0.6709(3) 0.5475(2) 0.09159(19) 0.0268(11) Uani 1 1 d . . . . .
N14 N 0.8641(3) 0.6179(2) 0.09261(19) 0.0280(12) Uani 1 1 d . . . . .
N21 N 0.8214(3) 0.5794(2) 0.46555(19) 0.0275(11) Uani 1 1 d . . . . .
N22 N 1.0274(3) 0.6226(2) 0.51528(19) 0.0283(12) Uani 1 1 d . . . . .
N23 N 0.9483(3) 0.6869(2) 0.60083(19) 0.0291(12) Uani 1 1 d . . . . .
N24 N 0.7429(3) 0.6466(2) 0.54841(19) 0.0282(12) Uani 1 1 d . . . . .
N31 N 0.4777(3) 0.9856(2) 0.33340(19) 0.0277(11) Uani 1 1 d . . . . .
N32 N 0.5084(3) 1.0586(2) 0.24138(19) 0.0272(11) Uani 1 1 d . . . . .
N33 N 0.7212(3) 1.0843(2) 0.28647(19) 0.0264(11) Uani 1 1 d . . . . .
N34 N 0.6901(3) 1.0110(2) 0.37757(18) 0.0273(11) Uani 1 1 d . . . . .
C11 C 0.7230(5) 0.6851(3) 0.2795(2) 0.0309(14) Uani 1 1 d . . . . .
C12 C 0.7053(4) 0.6827(3) 0.2232(2) 0.0293(14) Uani 1 1 d . . . . .
H12 H 0.661159 0.710716 0.205858 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8066(5) 0.6035(4) 0.2167(3) 0.0468(19) Uani 1 1 d . . . . .
H13 H 0.835084 0.574633 0.195216 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8291(6) 0.6023(4) 0.2719(3) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.873504 0.573866 0.288354 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7864(6) 0.6430(4) 0.3030(3) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.800562 0.642181 0.341283 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7791(4) 0.7680(3) 0.3956(2) 0.0274(14) Uani 1 1 d . . . . .
C22 C 0.7959(4) 0.7212(3) 0.4318(2) 0.0289(14) Uani 1 1 d . . . . .
H22 H 0.752176 0.683608 0.425705 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9302(5) 0.7799(3) 0.4833(3) 0.0377(16) Uani 1 1 d . . . . .
H23 H 0.984387 0.783938 0.512899 0.045 Uiso 1 1 calc R U . . .
C24 C 0.9163(6) 0.8291(4) 0.4506(3) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.958383 0.867177 0.458547 0.064 Uiso 1 1 calc R U . . .
C25 C 0.8400(5) 0.8228(4) 0.4059(3) 0.0403(17) Uani 1 1 d . . . . .
H25 H 0.830202 0.856269 0.382555 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6863(4) 0.8337(3) 0.2858(2) 0.0290(14) Uani 1 1 d . . . . .
C32 C 0.6342(4) 0.8856(3) 0.2903(2) 0.0252(13) Uani 1 1 d . . . . .
H32 H 0.578245 0.882104 0.309432 0.030 Uiso 1 1 calc R U . . .
C33 C 0.7329(5) 0.9448(3) 0.2415(2) 0.0327(15) Uani 1 1 d . . . . .
H33 H 0.748705 0.982967 0.225561 0.039 Uiso 1 1 calc R U . . .
C34 C 0.7899(5) 0.8956(4) 0.2346(3) 0.0434(18) Uani 1 1 d . . . . .
H34 H 0.844564 0.900323 0.214592 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7669(5) 0.8398(3) 0.2569(3) 0.0400(17) Uani 1 1 d . . . . .
H35 H 0.805739 0.805664 0.252519 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5726(4) 0.5217(3) 0.0880(2) 0.0278(14) Uani 1 1 d . . . . .
C42 C 0.5684(5) 0.4551(3) 0.0845(3) 0.0353(15) Uani 1 1 d . . . . .
C43 C 0.6650(5) 0.4408(3) 0.0867(3) 0.0397(16) Uani 1 1 d . . . . .
H43 H 0.686568 0.399952 0.085419 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7291(4) 0.4980(3) 0.0913(2) 0.0296(14) Uani 1 1 d . . . . .
C45 C 0.8353(4) 0.5032(3) 0.0935(2) 0.0286(14) Uani 1 1 d . . . . .
C46 C 0.8873(4) 0.4444(3) 0.0982(3) 0.0364(16) Uani 1 1 d . . . . .
C47 C 0.8963(7) 0.4089(4) 0.0525(4) 0.067(2) Uani 1 1 d . . . . .
H47 H 0.870136 0.421485 0.017507 0.080 Uiso 1 1 calc R U . . .
C48 C 0.9457(7) 0.3531(4) 0.0588(5) 0.082(3) Uani 1 1 d . . . . .
H48 H 0.952826 0.328815 0.027420 0.098 Uiso 1 1 calc R U . . .
C49 C 0.9822(6) 0.3338(4) 0.1073(5) 0.074(3) Uani 1 1 d . . . . .
H49 H 1.014598 0.296270 0.110539 0.089 Uiso 1 1 calc R U . . .
C50 C 0.9721(7) 0.3687(5) 0.1517(5) 0.079(3) Uani 1 1 d . . . . .
H50 H 0.997651 0.355447 0.186591 0.095 Uiso 1 1 calc R U . . .
C51 C 0.9250(5) 0.4234(4) 0.1472(4) 0.056(2) Uani 1 1 d . . . . .
H51 H 0.918772 0.446905 0.179194 0.067 Uiso 1 1 calc R U . . .
C52 C 0.8958(4) 0.5593(3) 0.0924(2) 0.0300(15) Uani 1 1 d . . . . .
C53 C 1.0028(5) 0.5639(3) 0.0888(3) 0.0439(18) Uani 1 1 d . . . . .
H53 H 1.043871 0.530080 0.088488 0.053 Uiso 1 1 calc R U . . .
C54 C 1.0335(4) 0.6238(3) 0.0861(3) 0.0393(17) Uani 1 1 d . . . . .
H54 H 1.099962 0.640431 0.082442 0.047 Uiso 1 1 calc R U . . .
C55 C 0.9479(4) 0.6591(3) 0.0897(3) 0.0325(15) Uani 1 1 d . . . . .
C56 C 0.9482(4) 0.7240(3) 0.0897(2) 0.0288(14) Uani 1 1 d . . . . .
C57 C 1.0465(4) 0.7608(3) 0.0851(3) 0.0331(15) Uani 1 1 d . . . . .
C58 C 1.1306(4) 0.7617(3) 0.1243(3) 0.0354(16) Uani 1 1 d . . . . .
H58 H 1.127352 0.737813 0.155256 0.042 Uiso 1 1 calc R U . . .
C59 C 1.2213(5) 0.7972(4) 0.1196(3) 0.0464(19) Uani 1 1 d . . . . .
H59 H 1.278377 0.797573 0.147368 0.056 Uiso 1 1 calc R U . . .
C60 C 1.2278(5) 0.8310(4) 0.0757(3) 0.0464(18) Uani 1 1 d . . . . .
H60 H 1.289042 0.855272 0.072486 0.056 Uiso 1 1 calc R U . . .
C61 C 1.1446(5) 0.8298(4) 0.0356(3) 0.054(2) Uani 1 1 d . . . . .
H61 H 1.149059 0.852879 0.004298 0.065 Uiso 1 1 calc R U . . .
C62 C 1.0550(5) 0.7955(4) 0.0402(3) 0.0470(19) Uani 1 1 d . . . . .
H62 H 0.998263 0.795528 0.012200 0.056 Uiso 1 1 calc R U . . .
C63 C 0.8652(4) 0.7577(3) 0.0931(2) 0.0293(14) Uani 1 1 d . . . . .
C64 C 0.8688(5) 0.8245(3) 0.0990(3) 0.0392(17) Uani 1 1 d . . . . .
H64 H 0.927337 0.853275 0.101015 0.047 Uiso 1 1 calc R U . . .
C65 C 0.7732(4) 0.8386(3) 0.1012(3) 0.0387(17) Uani 1 1 d . . . . .
H65 H 0.752282 0.879400 0.104701 0.046 Uiso 1 1 calc R U . . .
C66 C 0.7095(4) 0.7821(3) 0.0972(2) 0.0275(14) Uani 1 1 d . . . . .
C67 C 0.6031(4) 0.7763(3) 0.0940(2) 0.0295(14) Uani 1 1 d . . . . .
C68 C 0.5554(4) 0.8364(3) 0.0963(3) 0.0325(15) Uani 1 1 d . . . . .
C69 C 0.5288(5) 0.8586(4) 0.1450(3) 0.054(2) Uani 1 1 d . . . . .
H69 H 0.537311 0.834303 0.176023 0.065 Uiso 1 1 calc R U . . .
C70 C 0.4906(6) 0.9150(5) 0.1476(4) 0.078(3) Uani 1 1 d . . . . .
H70 H 0.474762 0.930300 0.181075 0.093 Uiso 1 1 calc R U . . .
C71 C 0.4746(6) 0.9499(4) 0.1035(5) 0.074(3) Uani 1 1 d . . . . .
H71 H 0.448428 0.989302 0.106176 0.088 Uiso 1 1 calc R U . . .
C72 C 0.4966(7) 0.9278(4) 0.0554(5) 0.082(3) Uani 1 1 d . . . . .
H72 H 0.483437 0.951350 0.024094 0.098 Uiso 1 1 calc R U . . .
C73 C 0.5381(6) 0.8714(4) 0.0517(4) 0.057(2) Uani 1 1 d . . . . .
H73 H 0.554486 0.856879 0.018206 0.068 Uiso 1 1 calc R U . . .
C74 C 0.5398(4) 0.7202(3) 0.0874(2) 0.0278(14) Uani 1 1 d . . . . .
C75 C 0.4317(4) 0.7149(3) 0.0792(3) 0.0353(16) Uani 1 1 d . . . . .
H75 H 0.390196 0.748590 0.075566 0.042 Uiso 1 1 calc R U . . .
C76 C 0.3989(5) 0.6547(3) 0.0775(3) 0.0359(16) Uani 1 1 d . . . . .
H76 H 0.330210 0.637464 0.072637 0.043 Uiso 1 1 calc R U . . .
C77 C 0.4880(4) 0.6207(3) 0.0846(2) 0.0278(14) Uani 1 1 d . . . . .
C78 C 0.4868(4) 0.5563(3) 0.0860(2) 0.0273(14) Uani 1 1 d . . . . .
C79 C 0.3872(4) 0.5198(3) 0.0896(3) 0.0331(15) Uani 1 1 d . . . . .
C80 C 0.3589(8) 0.5101(7) 0.1376(4) 0.143(7) Uani 1 1 d . . . . .
H80 H 0.403262 0.524947 0.169705 0.171 Uiso 1 1 calc R U . . .
C81 C 0.2646(9) 0.4781(7) 0.1414(5) 0.147(7) Uani 1 1 d . . . . .
H81 H 0.245082 0.472915 0.175946 0.176 Uiso 1 1 calc R U . . .
C82 C 0.2032(5) 0.4554(4) 0.0981(5) 0.065(3) Uani 1 1 d . . . . .
H82 H 0.139798 0.433311 0.100748 0.077 Uiso 1 1 calc R U . . .
C83 C 0.2312(8) 0.4640(7) 0.0514(4) 0.123(6) Uani 1 1 d . . . . .
H83 H 0.187320 0.447665 0.019563 0.148 Uiso 1 1 calc R U . . .
C84 C 0.3228(7) 0.4961(5) 0.0464(3) 0.086(4) Uani 1 1 d . . . . .
H84 H 0.340148 0.501478 0.011428 0.103 Uiso 1 1 calc R U . . .
C86 C 1.1300(4) 0.6814(3) 0.5941(2) 0.0291(14) Uani 1 1 d . . . . .
C87 C 1.1183(4) 0.6452(3) 0.5457(2) 0.0316(15) Uani 1 1 d . . . . .
C88 C 1.2006(4) 0.6239(4) 0.5204(3) 0.0405(18) Uani 1 1 d . . . . .
H88 H 1.271179 0.632579 0.533131 0.049 Uiso 1 1 calc R U . . .
C89 C 1.1584(5) 0.5900(4) 0.4761(3) 0.0410(17) Uani 1 1 d . . . . .
H89 H 1.193519 0.569902 0.451282 0.049 Uiso 1 1 calc R U . . .
C90 C 1.0493(4) 0.5891(3) 0.4722(2) 0.0304(15) Uani 1 1 d . . . . .
C92 C 1.0182(4) 0.5329(3) 0.3824(2) 0.0296(15) Uani 1 1 d . . . . .
C93 C 1.0569(5) 0.5745(4) 0.3482(3) 0.0459(18) Uani 1 1 d . . . . .
H93 H 1.062059 0.617988 0.357262 0.055 Uiso 1 1 calc R U . . .
C94 C 1.0886(5) 0.5538(4) 0.3007(3) 0.055(2) Uani 1 1 d . . . . .
H94 H 1.114573 0.582869 0.277477 0.066 Uiso 1 1 calc R U . . .
C95 C 1.0816(5) 0.4897(5) 0.2876(3) 0.053(2) Uani 1 1 d . . . . .
H95 H 1.102327 0.474942 0.255200 0.063 Uiso 1 1 calc R U . . .
C96 C 1.0447(6) 0.4486(4) 0.3216(3) 0.057(2) Uani 1 1 d . . . . .
H96 H 1.040341 0.405025 0.312925 0.069 Uiso 1 1 calc R U . . .
C97 C 1.0136(6) 0.4701(4) 0.3688(3) 0.0498(19) Uani 1 1 d . . . . .
H97 H 0.988559 0.440863 0.392166 0.060 Uiso 1 1 calc R U . . .
C98 C 0.9786(4) 0.5581(3) 0.4306(2) 0.0282(14) Uani 1 1 d . . . . .
C99 C 0.8730(4) 0.5521(3) 0.4290(2) 0.0284(14) Uani 1 1 d . . . . .
C100 C 0.8017(4) 0.5185(3) 0.3868(3) 0.0361(16) Uani 1 1 d . . . . .
H100 H 0.817529 0.494623 0.357186 0.043 Uiso 1 1 calc R U . . .
C101 C 0.7076(4) 0.5273(3) 0.3972(3) 0.0351(16) Uani 1 1 d . . . . .
H101 H 0.645061 0.511138 0.376062 0.042 Uiso 1 1 calc R U . . .
C102 C 0.7201(4) 0.5658(3) 0.4463(2) 0.0281(14) Uani 1 1 d . . . . .
C103 C 0.6401(4) 0.5895(3) 0.4690(2) 0.0310(14) Uani 1 1 d . . . . .
C104 C 0.5337(4) 0.5738(3) 0.4391(3) 0.0330(15) Uani 1 1 d . . . . .
C105 C 0.4908(4) 0.5133(3) 0.4296(3) 0.0383(16) Uani 1 1 d . . . . .
H105 H 0.528418 0.479882 0.442268 0.046 Uiso 1 1 calc R U . . .
C106 C 0.3938(5) 0.5010(4) 0.4020(3) 0.0477(19) Uani 1 1 d . . . . .
H106 H 0.364874 0.459051 0.395901 0.057 Uiso 1 1 calc R U . . .
C107 C 0.3370(5) 0.5493(5) 0.3828(3) 0.056(2) Uani 1 1 d . . . . .
H107 H 0.270517 0.540307 0.363013 0.068 Uiso 1 1 calc R U . . .
C108 C 0.3774(5) 0.6087(5) 0.3926(3) 0.058(2) Uani 1 1 d . . . . .
H108 H 0.338462 0.641864 0.380764 0.070 Uiso 1 1 calc R U . . .
C109 C 0.4779(5) 0.6219(4) 0.4205(3) 0.0468(19) Uani 1 1 d . . . . .
H109 H 0.506873 0.663905 0.426426 0.056 Uiso 1 1 calc R U . . .
C110 C 0.6512(4) 0.6255(3) 0.5167(3) 0.0308(14) Uani 1 1 d . . . . .
C111 C 0.5700(4) 0.6444(3) 0.5443(3) 0.0386(17) Uani 1 1 d . . . . .
H111 H 0.499381 0.637420 0.531083 0.046 Uiso 1 1 calc R U . . .
C112 C 0.6120(4) 0.6730(3) 0.5914(3) 0.0342(15) Uani 1 1 d . . . . .
H112 H 0.576852 0.689153 0.618145 0.041 Uiso 1 1 calc R U . . .
C113 C 0.7207(4) 0.6752(3) 0.5943(2) 0.0280(14) Uani 1 1 d . . . . .
C114 C 0.7908(4) 0.7008(3) 0.6381(2) 0.0314(15) Uani 1 1 d . . . . .
C115 C 0.7508(4) 0.7233(3) 0.6872(2) 0.0345(16) Uani 1 1 d . . . . .
C116 C 0.7276(5) 0.7831(4) 0.6947(3) 0.0452(18) Uani 1 1 d . . . . .
H116 H 0.737972 0.812310 0.668090 0.054 Uiso 1 1 calc R U . . .
C117 C 0.6896(6) 0.8021(4) 0.7397(3) 0.055(2) Uani 1 1 d . . . . .
H117 H 0.673073 0.843803 0.743562 0.066 Uiso 1 1 calc R U . . .
C118 C 0.6754(5) 0.7615(4) 0.7789(3) 0.052(2) Uani 1 1 d . . . . .
H118 H 0.649116 0.774782 0.810115 0.063 Uiso 1 1 calc R U . . .
C119 C 0.6991(6) 0.7025(5) 0.7731(3) 0.065(2) Uani 1 1 d . . . . .
H119 H 0.689829 0.674122 0.800386 0.078 Uiso 1 1 calc R U . . .
C120 C 0.7373(6) 0.6826(4) 0.7270(3) 0.056(2) Uani 1 1 d . . . . .
H120 H 0.753812 0.640829 0.723341 0.068 Uiso 1 1 calc R U . . .
C121 C 0.8980(4) 0.7052(3) 0.6414(2) 0.0299(14) Uani 1 1 d . . . . .
C122 C 0.9684(4) 0.7301(3) 0.6872(2) 0.0357(16) Uani 1 1 d . . . . .
H122 H 0.952400 0.746779 0.720122 0.043 Uiso 1 1 calc R U . . .
C123 C 1.0627(5) 0.7254(3) 0.6751(3) 0.0381(16) Uani 1 1 d . . . . .
H123 H 1.125239 0.737919 0.697889 0.046 Uiso 1 1 calc R U . . .
C124 C 1.0499(4) 0.6977(3) 0.6208(2) 0.0315(15) Uani 1 1 d . . . . .
C125 C 1.2355(4) 0.7036(3) 0.6220(2) 0.0328(15) Uani 1 1 d . . . . .
C126 C 1.2662(5) 0.7653(4) 0.6306(3) 0.0449(18) Uani 1 1 d . . . . .
H126 H 1.221014 0.795077 0.617850 0.054 Uiso 1 1 calc R U . . .
C127 C 1.3626(5) 0.7857(5) 0.6578(3) 0.058(2) Uani 1 1 d . . . . .
H127 H 1.382589 0.829070 0.664057 0.070 Uiso 1 1 calc R U . . .
C128 C 1.4290(6) 0.7428(5) 0.6756(3) 0.064(3) Uani 1 1 d . . . . .
H128 H 1.495216 0.756430 0.693962 0.077 Uiso 1 1 calc R U . . .
C129 C 1.3996(5) 0.6807(5) 0.6668(3) 0.065(3) Uani 1 1 d . . . . .
H129 H 1.445534 0.651228 0.679436 0.078 Uiso 1 1 calc R U . . .
C130 C 1.3040(5) 0.6599(4) 0.6398(3) 0.050(2) Uani 1 1 d . . . . .
H130 H 1.284637 0.616477 0.633389 0.060 Uiso 1 1 calc R U . . .
C131 C 0.8549(4) 1.0602(3) 0.3601(2) 0.0293(14) Uani 1 1 d . . . . .
C132 C 0.7925(4) 1.0281(3) 0.3920(2) 0.0281(14) Uani 1 1 d . . . . .
C133 C 0.8266(5) 1.0051(3) 0.4450(2) 0.0366(16) Uani 1 1 d . . . . .
H133 H 0.893413 1.011108 0.464888 0.044 Uiso 1 1 calc R U . . .
C134 C 0.7461(5) 0.9741(3) 0.4605(3) 0.0373(16) Uani 1 1 d . . . . .
H134 H 0.745609 0.953866 0.493543 0.045 Uiso 1 1 calc R U . . .
C135 C 0.6603(4) 0.9765(3) 0.4185(2) 0.0304(14) Uani 1 1 d . . . . .
C136 C 0.5627(4) 0.9467(3) 0.4186(2) 0.0288(14) Uani 1 1 d . . . . .
C137 C 0.5510(4) 0.9055(3) 0.4648(2) 0.0304(14) Uani 1 1 d . . . . .
C138 C 0.6059(5) 0.8534(3) 0.4720(3) 0.0406(17) Uani 1 1 d . . . . .
H138 H 0.647264 0.842769 0.446174 0.049 Uiso 1 1 calc R U . . .
C139 C 0.6013(5) 0.8169(4) 0.5159(3) 0.0483(19) Uani 1 1 d . . . . .
H139 H 0.638727 0.781431 0.519916 0.058 Uiso 1 1 calc R U . . .
C140 C 0.5428(6) 0.8320(4) 0.5535(3) 0.059(2) Uani 1 1 d . . . . .
H140 H 0.541822 0.808038 0.584612 0.071 Uiso 1 1 calc R U . . .
C141 C 0.4846(6) 0.8822(4) 0.5465(3) 0.058(2) Uani 1 1 d . . . . .
H141 H 0.441711 0.891363 0.571962 0.069 Uiso 1 1 calc R U . . .
C142 C 0.4887(5) 0.9189(4) 0.5027(3) 0.0443(18) Uani 1 1 d . . . . .
H142 H 0.449047 0.953383 0.498387 0.053 Uiso 1 1 calc R U . . .
C143 C 0.4781(4) 0.9516(3) 0.3792(2) 0.0293(14) Uani 1 1 d . . . . .
C144 C 0.3786(5) 0.9205(3) 0.3788(3) 0.0415(17) Uani 1 1 d . . . . .
H144 H 0.358108 0.894266 0.405546 0.050 Uiso 1 1 calc R U . . .
C145 C 0.3199(5) 0.9357(3) 0.3335(3) 0.0407(17) Uani 1 1 d . . . . .
H145 H 0.250318 0.921624 0.322399 0.049 Uiso 1 1 calc R U . . .
C146 C 0.3812(4) 0.9771(3) 0.3046(3) 0.0314(15) Uani 1 1 d . . . . .
C147 C 0.3470(4) 1.0032(3) 0.2559(2) 0.0298(14) Uani 1 1 d . . . . .
C148 C 0.2379(4) 0.9894(3) 0.2309(3) 0.0357(16) Uani 1 1 d . . . . .
C149 C 0.2116(5) 0.9541(4) 0.1833(3) 0.049(2) Uani 1 1 d . . . . .
H149 H 0.263422 0.937693 0.166695 0.059 Uiso 1 1 calc R U . . .
C150 C 0.1124(5) 0.9420(4) 0.1593(3) 0.055(2) Uani 1 1 d . . . . .
H150 H 0.096507 0.917606 0.126183 0.066 Uiso 1 1 calc R U . . .
C151 C 0.0352(5) 0.9649(4) 0.1825(3) 0.052(2) Uani 1 1 d . . . . .
H151 H -0.033580 0.956657 0.165719 0.062 Uiso 1 1 calc R U . . .
C152 C 0.0603(5) 1.0001(4) 0.2309(3) 0.050(2) Uani 1 1 d . . . . .
H152 H 0.008038 1.016034 0.247544 0.060 Uiso 1 1 calc R U . . .
C154 C 0.1597(4) 1.0122(3) 0.2552(3) 0.0375(16) Uani 1 1 d . . . . .
H154 H 0.175608 1.036058 0.288565 0.045 Uiso 1 1 calc R U . . .
C155 C 0.4057(4) 1.0427(3) 0.2272(2) 0.0300(15) Uani 1 1 d . . . . .
C156 C 0.3688(4) 1.0749(3) 0.1799(2) 0.0306(15) Uani 1 1 d . . . . .
H156 H 0.300738 1.071908 0.161728 0.037 Uiso 1 1 calc R U . . .
C157 C 0.4477(4) 1.1100(3) 0.1661(2) 0.0341(15) Uani 1 1 d . . . . .
H157 H 0.445511 1.136787 0.136691 0.041 Uiso 1 1 calc R U . . .
C158 C 0.5362(4) 1.0995(3) 0.2039(2) 0.0262(13) Uani 1 1 d . . . . .
C159 C 0.6353(4) 1.1263(3) 0.2025(2) 0.0252(13) Uani 1 1 d . . . . .
C160 C 0.6515(4) 1.1677(3) 0.1576(3) 0.0350(15) Uani 1 1 d . . . . .
C161 C 0.6861(6) 1.2295(4) 0.1693(3) 0.054(2) Uani 1 1 d . . . . .
H161 H 0.694597 1.245860 0.205635 0.065 Uiso 1 1 calc R U . . .
C162 C 0.7086(7) 1.2683(5) 0.1289(4) 0.074(3) Uani 1 1 d . . . . .
H162 H 0.732530 1.310841 0.137597 0.088 Uiso 1 1 calc R U . . .
C163 C 0.6965(6) 1.2455(5) 0.0777(4) 0.074(3) Uani 1 1 d . . . . .
H163 H 0.712964 1.271857 0.050134 0.088 Uiso 1 1 calc R U . . .
C164 C 0.6601(6) 1.1835(5) 0.0643(3) 0.060(2) Uani 1 1 d . . . . .
H164 H 0.650266 1.167881 0.027729 0.072 Uiso 1 1 calc R U . . .
C165 C 0.6388(5) 1.1456(4) 0.1042(3) 0.0408(17) Uani 1 1 d . . . . .
H165 H 0.614765 1.103119 0.095246 0.049 Uiso 1 1 calc R U . . .
C166 C 0.7215(4) 1.1164(3) 0.2401(2) 0.0286(14) Uani 1 1 d . . . . .
C167 C 0.8233(4) 1.1379(3) 0.2352(2) 0.0343(15) Uani 1 1 d . . . . .
H167 H 0.843935 1.161530 0.206880 0.041 Uiso 1 1 calc R U . . .
C168 C 0.8843(4) 1.1188(3) 0.2775(2) 0.0302(14) Uani 1 1 d . . . . .
H168 H 0.956235 1.125688 0.284481 0.036 Uiso 1 1 calc R U . . .
C169 C 0.8207(4) 1.0860(3) 0.3105(2) 0.0264(13) Uani 1 1 d . . . . .
C170 C 0.9677(4) 1.0663(3) 0.3790(2) 0.0334(15) Uani 1 1 d . . . . .
C171 C 1.0200(5) 1.0134(4) 0.3827(3) 0.0405(17) Uani 1 1 d . . . . .
H171 H 0.984210 0.973213 0.375553 0.049 Uiso 1 1 calc R U . . .
C172 C 1.1250(5) 1.0195(5) 0.3968(3) 0.055(2) Uani 1 1 d . . . . .
H172 H 1.160817 0.983238 0.398972 0.066 Uiso 1 1 calc R U . . .
C173 C 1.1770(5) 1.0768(5) 0.4075(3) 0.056(2) Uani 1 1 d . . . . .
H173 H 1.248877 1.080599 0.416320 0.067 Uiso 1 1 calc R U . . .
C174 C 1.1258(5) 1.1286(4) 0.4056(3) 0.048(2) Uani 1 1 d . . . . .
H174 H 1.162360 1.168414 0.414014 0.058 Uiso 1 1 calc R U . . .
C175 C 1.0210(5) 1.1244(4) 0.3914(3) 0.0425(17) Uani 1 1 d . . . . .
H175 H 0.986161 1.161048 0.390310 0.051 Uiso 1 1 calc R U . . .
Cl4S Cl 1.1961(3) 0.7846(3) 0.2730(2) 0.190(2) Uani 1 1 d . . . . .
Cl5S Cl 1.0410(3) 0.8540(2) 0.3113(3) 0.187(2) Uani 1 1 d . . . . .
Cl6S Cl 0.9920(3) 0.7364(3) 0.2534(4) 0.259(4) Uani 1 1 d . . . . .
C2S C 1.0783(6) 0.8180(6) 0.2491(5) 0.111(5) Uani 1 1 d . . . . .
H2S H 1.071056 0.840669 0.214740 0.133 Uiso 1 1 calc R U . . .
Cl1S Cl 1.3440(3) 0.76348(18) 0.4617(3) 0.182(2) Uani 1 1 d . . . . .
Cl2S Cl 1.2087(2) 0.84827(15) 0.49279(14) 0.1000(9) Uani 1 1 d . . . . .
Cl3S Cl 1.1361(3) 0.7461(2) 0.41776(18) 0.1672(19) Uani 1 1 d . . . . .
C1S C 1.2243(7) 0.7730(5) 0.4724(4) 0.084(3) Uani 1 1 d . . . . .
H1S H 1.211507 0.746304 0.502935 0.101 Uiso 1 1 calc R U . . .
Cl7S Cl 1.0879(4) 1.1679(3) 0.1859(2) 0.190(2) Uani 1 1 d . . . . .
Cl8S Cl 1.0775(4) 1.0994(3) 0.0880(3) 0.213(3) Uani 1 1 d . . . . .
Cl9S Cl 0.9152(3) 1.1668(2) 0.10656(16) 0.1438(15) Uani 1 1 d . . . . .
C3S C 1.0166(7) 1.1275(6) 0.1341(5) 0.102(4) Uani 1 1 d . . . . .
H3S H 0.985582 1.090050 0.150065 0.122 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
Bi1 C11 2.250(6) . ?
Bi1 C21 2.262(6) . ?
Bi1 C31 2.235(6) . ?
Zn1 N1 2.149(5) . ?
Zn1 N11 2.063(5) . ?
Zn1 N12 2.071(4) . ?
Zn1 N13 2.055(5) . ?
Zn1 N14 2.073(4) . ?
Zn2 N2 2.184(5) . ?
Zn2 N21 2.067(5) . ?
Zn2 N22 2.072(4) . ?
Zn2 N23 2.075(5) . ?
Zn2 N24 2.064(4) . ?
Zn3 N3 2.181(5) . ?
Zn3 N31 2.068(5) . ?
Zn3 N32 2.058(5) . ?
Zn3 N33 2.063(5) . ?
Zn3 N34 2.069(5) . ?
N1 C12 1.336(7) . ?
N1 C13 1.344(8) . ?
N2 C22 1.343(7) . ?
N2 C23 1.347(8) . ?
N3 C32 1.340(8) . ?
N3 C33 1.323(7) . ?
N11 C63 1.379(7) . ?
N11 C66 1.391(7) . ?
N12 C74 1.366(8) . ?
N12 C77 1.362(8) . ?
N13 C41 1.373(7) . ?
N13 C44 1.376(7) . ?
N14 C52 1.367(8) . ?
N14 C55 1.383(8) . ?
N21 C99 1.376(7) . ?
N21 C102 1.370(7) . ?
N22 C87 1.371(7) . ?
N22 C90 1.361(7) . ?
N23 C121 1.369(7) . ?
N23 C124 1.372(7) . ?
N24 C110 1.385(7) . ?
N24 C113 1.369(7) . ?
N31 C143 1.384(8) . ?
N31 C146 1.373(7) . ?
N32 C155 1.376(7) . ?
N32 C158 1.381(8) . ?
N33 C166 1.374(8) . ?
N33 C169 1.371(7) . ?
N34 C132 1.377(7) . ?
N34 C135 1.378(8) . ?
C11 C12 1.392(8) . ?
C11 C15 1.381(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.370(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(10) . ?
C15 H15 0.9500 . ?
C21 C22 1.390(9) . ?
C21 C25 1.368(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.371(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(10) . ?
C25 H25 0.9500 . ?
C31 C32 1.378(8) . ?
C31 C35 1.390(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.379(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(10) . ?
C35 H35 0.9500 . ?
C41 C42 1.431(9) . ?
C41 C78 1.419(8) . ?
C42 C43 1.349(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.432(9) . ?
C44 C45 1.409(8) . ?
C45 C46 1.497(9) . ?
C45 C52 1.400(9) . ?
C46 C47 1.380(10) . ?
C46 C51 1.363(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.425(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.331(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.353(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.445(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.328(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.443(8) . ?
C55 C56 1.399(9) . ?
C56 C57 1.500(8) . ?
C56 C63 1.390(8) . ?
C57 C58 1.374(8) . ?
C57 C62 1.386(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.402(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.349(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.439(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.350(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.417(9) . ?
C66 C67 1.410(8) . ?
C67 C68 1.496(8) . ?
C67 C74 1.405(9) . ?
C68 C69 1.402(9) . ?
C68 C73 1.370(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.363(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.359(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.364(14) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.425(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.330(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.446(8) . ?
C77 C78 1.387(9) . ?
C78 C79 1.506(8) . ?
C79 C80 1.334(11) . ?
C79 C84 1.329(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.404(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.305(14) . ?
C82 H82 0.9500 . ?
C82 C83 1.299(13) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(12) . ?
C84 H84 0.9500 . ?
C86 C87 1.398(8) . ?
C86 C124 1.412(8) . ?
C86 C125 1.505(8) . ?
C87 C88 1.453(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.326(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.447(8) . ?
C90 C98 1.401(8) . ?
C92 C93 1.385(10) . ?
C92 C97 1.378(10) . ?
C92 C98 1.496(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.396(10) . ?
C94 H94 0.9500 . ?
C94 C95 1.400(12) . ?
C95 H95 0.9500 . ?
C95 C96 1.365(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.392(9) . ?
C97 H97 0.9500 . ?
C98 C99 1.403(8) . ?
C99 C100 1.436(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.354(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.438(8) . ?
C102 C103 1.412(8) . ?
C103 C104 1.508(8) . ?
C103 C110 1.381(8) . ?
C104 C105 1.375(9) . ?
C104 C109 1.384(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.372(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.398(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.343(12) . ?
C108 H108 0.9500 . ?
C108 C109 1.417(10) . ?
C109 H109 0.9500 . ?
C110 C111 1.455(8) . ?
C111 H111 0.9500 . ?
C111 C112 1.329(9) . ?
C112 H112 0.9500 . ?
C112 C113 1.443(8) . ?
C113 C114 1.393(8) . ?
C114 C115 1.496(8) . ?
C114 C121 1.420(8) . ?
C115 C116 1.366(10) . ?
C115 C120 1.375(10) . ?
C116 H116 0.9500 . ?
C116 C117 1.370(9) . ?
C117 H117 0.9500 . ?
C117 C118 1.363(11) . ?
C118 H118 0.9500 . ?
C118 C119 1.345(12) . ?
C119 H119 0.9500 . ?
C119 C120 1.400(10) . ?
C120 H120 0.9500 . ?
C121 C122 1.423(9) . ?
C122 H122 0.9500 . ?
C122 C123 1.355(8) . ?
C123 H123 0.9500 . ?
C123 C124 1.444(8) . ?
C125 C126 1.357(10) . ?
C125 C130 1.407(10) . ?
C126 H126 0.9500 . ?
C126 C127 1.390(10) . ?
C127 H127 0.9500 . ?
C127 C128 1.376(13) . ?
C128 H128 0.9500 . ?
C128 C129 1.362(13) . ?
C129 H129 0.9500 . ?
C129 C130 1.381(10) . ?
C130 H130 0.9500 . ?
C131 C132 1.400(8) . ?
C131 C169 1.406(8) . ?
C131 C170 1.504(8) . ?
C132 C133 1.455(8) . ?
C133 H133 0.9500 . ?
C133 C134 1.336(9) . ?
C134 H134 0.9500 . ?
C134 C135 1.437(9) . ?
C135 C136 1.406(8) . ?
C136 C137 1.502(9) . ?
C136 C143 1.396(8) . ?
C137 C138 1.396(9) . ?
C137 C142 1.397(8) . ?
C138 H138 0.9500 . ?
C138 C139 1.380(10) . ?
C139 H139 0.9500 . ?
C139 C140 1.363(10) . ?
C140 H140 0.9500 . ?
C140 C141 1.388(11) . ?
C141 H141 0.9500 . ?
C141 C142 1.379(10) . ?
C142 H142 0.9500 . ?
C143 C144 1.437(8) . ?
C144 H144 0.9500 . ?
C144 C145 1.342(10) . ?
C145 H145 0.9500 . ?
C145 C146 1.448(9) . ?
C146 C147 1.392(9) . ?
C147 C148 1.498(8) . ?
C147 C155 1.402(9) . ?
C148 C149 1.370(9) . ?
C148 C154 1.407(9) . ?
C149 H149 0.9500 . ?
C149 C150 1.371(9) . ?
C150 H150 0.9500 . ?
C150 C151 1.381(10) . ?
C151 H151 0.9500 . ?
C151 C152 1.387(10) . ?
C152 H152 0.9500 . ?
C152 C154 1.374(9) . ?
C154 H154 0.9500 . ?
C155 C156 1.435(9) . ?
C156 H156 0.9500 . ?
C156 C157 1.343(9) . ?
C157 H157 0.9500 . ?
C157 C158 1.437(8) . ?
C158 C159 1.408(8) . ?
C159 C160 1.492(9) . ?
C159 C166 1.407(8) . ?
C160 C161 1.377(10) . ?
C160 C165 1.383(9) . ?
C161 H161 0.9500 . ?
C161 C162 1.387(11) . ?
C162 H162 0.9500 . ?
C162 C163 1.339(13) . ?
C163 H163 0.9500 . ?
C163 C164 1.391(13) . ?
C164 H164 0.9500 . ?
C164 C165 1.364(10) . ?
C165 H165 0.9500 . ?
C166 C167 1.427(8) . ?
C167 H167 0.9500 . ?
C167 C168 1.333(8) . ?
C168 H168 0.9500 . ?
C168 C169 1.438(8) . ?
C170 C171 1.388(10) . ?
C170 C175 1.387(10) . ?
C171 H171 0.9500 . ?
C171 C172 1.389(9) . ?
C172 H172 0.9500 . ?
C172 C173 1.362(12) . ?
C173 H173 0.9500 . ?
C173 C174 1.358(12) . ?
C174 H174 0.9500 . ?
C174 C175 1.387(9) . ?
C175 H175 0.9500 . ?
Cl4S C2S 1.817(10) . ?
Cl5S C2S 1.872(11) . ?
Cl6S C2S 2.035(14) . ?
C2S H2S 1.0000 . ?
Cl1S C1S 1.696(10) . ?
Cl2S C1S 1.722(11) . ?
Cl3S C1S 1.711(11) . ?
C1S H1S 1.0000 . ?
Cl7S C3S 1.657(13) . ?
Cl8S C3S 1.640(13) . ?
Cl9S C3S 1.728(10) . ?
C3S H3S 1.0000 . ?

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
C11 Bi1 C21 94.2(2) . . ?
C31 Bi1 C11 94.1(2) . . ?
C31 Bi1 C21 93.0(2) . . ?
N11 Zn1 N1 99.5(2) . . ?
N11 Zn1 N12 88.64(19) . . ?
N11 Zn1 N14 88.28(19) . . ?
N12 Zn1 N1 99.94(18) . . ?
N12 Zn1 N14 161.34(19) . . ?
N13 Zn1 N1 98.1(2) . . ?
N13 Zn1 N11 162.43(19) . . ?
N13 Zn1 N12 88.94(19) . . ?
N13 Zn1 N14 88.47(19) . . ?
N14 Zn1 N1 98.72(18) . . ?
N21 Zn2 N2 95.97(19) . . ?
N21 Zn2 N22 89.13(18) . . ?
N21 Zn2 N23 161.4(2) . . ?
N22 Zn2 N2 100.52(19) . . ?
N22 Zn2 N23 88.55(18) . . ?
N23 Zn2 N2 102.6(2) . . ?
N24 Zn2 N2 95.54(19) . . ?
N24 Zn2 N21 88.02(18) . . ?
N24 Zn2 N22 163.9(2) . . ?
N24 Zn2 N23 89.10(18) . . ?
N31 Zn3 N3 100.88(19) . . ?
N31 Zn3 N34 88.42(19) . . ?
N32 Zn3 N3 106.09(19) . . ?
N32 Zn3 N31 89.21(19) . . ?
N32 Zn3 N33 89.30(19) . . ?
N32 Zn3 N34 164.0(2) . . ?
N33 Zn3 N3 95.25(19) . . ?
N33 Zn3 N31 163.57(19) . . ?
N33 Zn3 N34 88.51(19) . . ?
N34 Zn3 N3 89.89(19) . . ?
C12 N1 Zn1 125.2(4) . . ?
C12 N1 C13 117.2(5) . . ?
C13 N1 Zn1 117.6(4) . . ?
C22 N2 Zn2 117.9(4) . . ?
C22 N2 C23 117.0(6) . . ?
C23 N2 Zn2 125.1(4) . . ?
C32 N3 Zn3 118.6(4) . . ?
C33 N3 Zn3 121.0(4) . . ?
C33 N3 C32 117.5(5) . . ?
C63 N11 Zn1 126.7(4) . . ?
C63 N11 C66 106.0(5) . . ?
C66 N11 Zn1 125.3(4) . . ?
C74 N12 Zn1 126.6(4) . . ?
C77 N12 Zn1 126.5(4) . . ?
C77 N12 C74 106.8(5) . . ?
C41 N13 Zn1 126.8(4) . . ?
C41 N13 C44 105.7(5) . . ?
C44 N13 Zn1 127.1(4) . . ?
C52 N14 Zn1 125.9(4) . . ?
C52 N14 C55 107.0(5) . . ?
C55 N14 Zn1 126.7(4) . . ?
C99 N21 Zn2 125.3(4) . . ?
C102 N21 Zn2 126.3(4) . . ?
C102 N21 C99 106.6(5) . . ?
C87 N22 Zn2 126.8(4) . . ?
C90 N22 Zn2 125.7(4) . . ?
C90 N22 C87 106.9(5) . . ?
C121 N23 Zn2 127.1(4) . . ?
C121 N23 C124 106.4(5) . . ?
C124 N23 Zn2 126.5(4) . . ?
C110 N24 Zn2 126.0(4) . . ?
C113 N24 Zn2 126.5(4) . . ?
C113 N24 C110 107.0(5) . . ?
C143 N31 Zn3 126.5(4) . . ?
C146 N31 Zn3 124.8(4) . . ?
C146 N31 C143 107.1(5) . . ?
C155 N32 Zn3 126.7(4) . . ?
C155 N32 C158 106.6(5) . . ?
C158 N32 Zn3 126.7(4) . . ?
C166 N33 Zn3 125.8(4) . . ?
C169 N33 Zn3 125.6(4) . . ?
C169 N33 C166 106.1(5) . . ?
C132 N34 Zn3 125.9(4) . . ?
C132 N34 C135 106.9(5) . . ?
C135 N34 Zn3 126.7(4) . . ?
C12 C11 Bi1 121.9(4) . . ?
C15 C11 Bi1 122.2(5) . . ?
C15 C11 C12 115.7(6) . . ?
N1 C12 C11 124.6(5) . . ?
N1 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
N1 C13 H13 118.7 . . ?
N1 C13 C14 122.7(6) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(6) . . ?
C15 C14 H14 120.7 . . ?
C11 C15 H15 119.4 . . ?
C14 C15 C11 121.1(6) . . ?
C14 C15 H15 119.4 . . ?
C22 C21 Bi1 116.1(4) . . ?
C25 C21 Bi1 126.1(5) . . ?
C25 C21 C22 117.5(6) . . ?
N2 C22 C21 124.0(6) . . ?
N2 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N2 C23 H23 118.7 . . ?
N2 C23 C24 122.6(6) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(7) . . ?
C25 C24 H24 120.4 . . ?
C21 C25 C24 119.6(7) . . ?
C21 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C32 C31 Bi1 119.0(4) . . ?
C32 C31 C35 116.5(6) . . ?
C35 C31 Bi1 124.4(5) . . ?
N3 C32 C31 124.7(5) . . ?
N3 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
N3 C33 H33 118.8 . . ?
N3 C33 C34 122.4(6) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
C31 C35 H35 120.3 . . ?
C34 C35 C31 119.5(6) . . ?
C34 C35 H35 120.3 . . ?
N13 C41 C42 110.5(5) . . ?
N13 C41 C78 124.7(6) . . ?
C78 C41 C42 124.8(5) . . ?
C43 C42 C41 106.4(6) . . ?
C42 C43 H43 126.1 . . ?
C42 C43 C44 107.8(6) . . ?
C44 C43 H43 126.1 . . ?
N13 C44 C43 109.5(5) . . ?
N13 C44 C45 125.0(6) . . ?
C45 C44 C43 125.5(6) . . ?
C44 C45 C46 117.5(6) . . ?
C52 C45 C44 124.9(5) . . ?
C52 C45 C46 117.6(5) . . ?
C47 C46 C45 120.7(6) . . ?
C51 C46 C45 121.5(6) . . ?
C51 C46 C47 117.8(7) . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(9) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.1(9) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.6(8) . . ?
C50 C49 H49 120.7 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(9) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C50 121.7(9) . . ?
C46 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
N14 C52 C45 126.4(5) . . ?
N14 C52 C53 108.9(6) . . ?
C45 C52 C53 124.7(6) . . ?
C52 C53 H53 126.1 . . ?
C54 C53 C52 107.7(6) . . ?
C54 C53 H53 126.1 . . ?
C53 C54 H54 126.1 . . ?
C53 C54 C55 107.8(6) . . ?
C55 C54 H54 126.1 . . ?
N14 C55 C54 108.5(6) . . ?
N14 C55 C56 125.2(5) . . ?
C56 C55 C54 126.3(6) . . ?
C55 C56 C57 117.2(5) . . ?
C63 C56 C55 125.9(5) . . ?
C63 C56 C57 116.9(6) . . ?
C58 C57 C56 122.2(6) . . ?
C58 C57 C62 117.6(6) . . ?
C62 C57 C56 120.3(6) . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(7) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.3(6) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.2(7) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.9(7) . . ?
C62 C61 H61 119.6 . . ?
C57 C62 H62 119.6 . . ?
C61 C62 C57 120.9(6) . . ?
C61 C62 H62 119.6 . . ?
N11 C63 C56 125.3(6) . . ?
N11 C63 C64 109.5(5) . . ?
C56 C63 C64 125.3(5) . . ?
C63 C64 H64 126.5 . . ?
C65 C64 C63 107.0(6) . . ?
C65 C64 H64 126.5 . . ?
C64 C65 H65 125.9 . . ?
C64 C65 C66 108.1(6) . . ?
C66 C65 H65 125.9 . . ?
N11 C66 C65 109.4(5) . . ?
N11 C66 C67 124.2(6) . . ?
C67 C66 C65 126.2(5) . . ?
C66 C67 C68 115.4(6) . . ?
C74 C67 C66 125.9(5) . . ?
C74 C67 C68 118.6(5) . . ?
C69 C68 C67 119.9(6) . . ?
C73 C68 C67 121.5(6) . . ?
C73 C68 C69 118.5(6) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.8(8) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.5(8) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.3(7) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.5(9) . . ?
C73 C72 H72 119.7 . . ?
C68 C73 C72 120.3(8) . . ?
C68 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
N12 C74 C67 125.3(5) . . ?
N12 C74 C75 109.2(6) . . ?
C67 C74 C75 125.5(6) . . ?
C74 C75 H75 125.9 . . ?
C76 C75 C74 108.2(6) . . ?
C76 C75 H75 125.9 . . ?
C75 C76 H76 126.6 . . ?
C75 C76 C77 106.7(5) . . ?
C77 C76 H76 126.6 . . ?
N12 C77 C76 109.1(6) . . ?
N12 C77 C78 125.9(5) . . ?
C78 C77 C76 125.0(5) . . ?
C41 C78 C79 116.4(6) . . ?
C77 C78 C41 125.8(5) . . ?
C77 C78 C79 117.6(5) . . ?
C80 C79 C78 120.5(6) . . ?
C84 C79 C78 123.2(6) . . ?
C84 C79 C80 116.3(7) . . ?
C79 C80 H80 119.5 . . ?
C79 C80 C81 121.0(9) . . ?
C81 C80 H80 119.5 . . ?
C80 C81 H81 119.5 . . ?
C82 C81 C80 121.0(10) . . ?
C82 C81 H81 119.5 . . ?
C81 C82 H82 120.9 . . ?
C83 C82 C81 118.1(8) . . ?
C83 C82 H82 120.9 . . ?
C82 C83 H83 119.0 . . ?
C82 C83 C84 122.0(9) . . ?
C84 C83 H83 119.0 . . ?
C79 C84 C83 121.5(8) . . ?
C79 C84 H84 119.3 . . ?
C83 C84 H84 119.3 . . ?
C87 C86 C124 125.2(5) . . ?
C87 C86 C125 118.9(5) . . ?
C124 C86 C125 115.9(5) . . ?
N22 C87 C86 125.5(5) . . ?
N22 C87 C88 109.1(5) . . ?
C86 C87 C88 125.4(5) . . ?
C87 C88 H88 126.5 . . ?
C89 C88 C87 106.9(5) . . ?
C89 C88 H88 126.5 . . ?
C88 C89 H89 126.0 . . ?
C88 C89 C90 107.9(5) . . ?
C90 C89 H89 126.0 . . ?
N22 C90 C89 109.1(5) . . ?
N22 C90 C98 126.0(5) . . ?
C98 C90 C89 124.8(5) . . ?
C93 C92 C98 118.8(6) . . ?
C97 C92 C93 118.1(6) . . ?
C97 C92 C98 123.0(6) . . ?
C92 C93 H93 119.4 . . ?
C92 C93 C94 121.3(8) . . ?
C94 C93 H93 119.4 . . ?
C93 C94 H94 120.4 . . ?
C93 C94 C95 119.3(7) . . ?
C95 C94 H94 120.4 . . ?
C94 C95 H95 120.2 . . ?
C96 C95 C94 119.6(7) . . ?
C96 C95 H95 120.2 . . ?
C95 C96 H96 119.8 . . ?
C95 C96 C97 120.3(8) . . ?
C97 C96 H96 119.8 . . ?
C92 C97 C96 121.4(8) . . ?
C92 C97 H97 119.3 . . ?
C96 C97 H97 119.3 . . ?
C90 C98 C92 117.3(5) . . ?
C90 C98 C99 125.4(5) . . ?
C99 C98 C92 117.2(5) . . ?
N21 C99 C98 125.8(5) . . ?
N21 C99 C100 109.4(5) . . ?
C98 C99 C100 124.7(5) . . ?
C99 C100 H100 126.4 . . ?
C101 C100 C99 107.2(5) . . ?
C101 C100 H100 126.4 . . ?
C100 C101 H101 126.4 . . ?
C100 C101 C102 107.1(5) . . ?
C102 C101 H101 126.4 . . ?
N21 C102 C101 109.6(5) . . ?
N21 C102 C103 125.3(5) . . ?
C103 C102 C101 125.0(5) . . ?
C102 C103 C104 117.4(5) . . ?
C110 C103 C102 125.4(5) . . ?
C110 C103 C104 117.2(5) . . ?
C105 C104 C103 122.1(6) . . ?
C105 C104 C109 119.1(6) . . ?
C109 C104 C103 118.7(6) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.3(7) . . ?
C106 C105 H105 119.8 . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 121.0(8) . . ?
C107 C106 H106 119.5 . . ?
C106 C107 H107 120.3 . . ?
C108 C107 C106 119.3(7) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 H108 119.9 . . ?
C107 C108 C109 120.2(8) . . ?
C109 C108 H108 119.9 . . ?
C104 C109 C108 120.0(8) . . ?
C104 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
N24 C110 C111 108.0(5) . . ?
C103 C110 N24 125.3(5) . . ?
C103 C110 C111 126.6(5) . . ?
C110 C111 H111 126.0 . . ?
C112 C111 C110 108.1(5) . . ?
C112 C111 H111 126.0 . . ?
C111 C112 H112 126.3 . . ?
C111 C112 C113 107.5(5) . . ?
C113 C112 H112 126.3 . . ?
N24 C113 C112 109.5(5) . . ?
N24 C113 C114 126.1(5) . . ?
C114 C113 C112 124.4(5) . . ?
C113 C114 C115 117.7(5) . . ?
C113 C114 C121 125.6(5) . . ?
C121 C114 C115 116.6(5) . . ?
C116 C115 C114 122.9(6) . . ?
C116 C115 C120 117.8(6) . . ?
C120 C115 C114 119.3(6) . . ?
C115 C116 H116 119.2 . . ?
C115 C116 C117 121.5(7) . . ?
C117 C116 H116 119.2 . . ?
C116 C117 H117 119.7 . . ?
C118 C117 C116 120.6(8) . . ?
C118 C117 H117 119.7 . . ?
C117 C118 H118 120.4 . . ?
C119 C118 C117 119.2(7) . . ?
C119 C118 H118 120.4 . . ?
C118 C119 H119 119.7 . . ?
C118 C119 C120 120.7(8) . . ?
C120 C119 H119 119.7 . . ?
C115 C120 C119 120.2(8) . . ?
C115 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
N23 C121 C114 124.9(5) . . ?
N23 C121 C122 110.3(5) . . ?
C114 C121 C122 124.7(5) . . ?
C121 C122 H122 126.4 . . ?
C123 C122 C121 107.1(5) . . ?
C123 C122 H122 126.4 . . ?
C122 C123 H123 126.5 . . ?
C122 C123 C124 106.9(5) . . ?
C124 C123 H123 126.5 . . ?
N23 C124 C86 125.9(5) . . ?
N23 C124 C123 109.3(5) . . ?
C86 C124 C123 124.8(5) . . ?
C126 C125 C86 121.3(6) . . ?
C126 C125 C130 118.9(6) . . ?
C130 C125 C86 119.8(6) . . ?
C125 C126 H126 119.4 . . ?
C125 C126 C127 121.2(8) . . ?
C127 C126 H126 119.4 . . ?
C126 C127 H127 120.2 . . ?
C128 C127 C126 119.7(9) . . ?
C128 C127 H127 120.2 . . ?
C127 C128 H128 120.1 . . ?
C129 C128 C127 119.8(7) . . ?
C129 C128 H128 120.1 . . ?
C128 C129 H129 119.5 . . ?
C128 C129 C130 121.0(9) . . ?
C130 C129 H129 119.5 . . ?
C125 C130 H130 120.3 . . ?
C129 C130 C125 119.4(8) . . ?
C129 C130 H130 120.3 . . ?
C132 C131 C169 125.0(5) . . ?
C132 C131 C170 118.2(5) . . ?
C169 C131 C170 116.7(5) . . ?
N34 C132 C131 125.9(5) . . ?
N34 C132 C133 108.8(5) . . ?
C131 C132 C133 125.2(5) . . ?
C132 C133 H133 126.5 . . ?
C134 C133 C132 107.0(5) . . ?
C134 C133 H133 126.5 . . ?
C133 C134 H134 125.9 . . ?
C133 C134 C135 108.3(6) . . ?
C135 C134 H134 125.9 . . ?
N34 C135 C134 108.9(5) . . ?
N34 C135 C136 125.6(5) . . ?
C136 C135 C134 125.4(6) . . ?
C135 C136 C137 116.1(5) . . ?
C143 C136 C135 125.4(6) . . ?
C143 C136 C137 118.5(5) . . ?
C138 C137 C136 120.3(5) . . ?
C138 C137 C142 117.9(6) . . ?
C142 C137 C136 121.7(6) . . ?
C137 C138 H138 119.3 . . ?
C139 C138 C137 121.5(6) . . ?
C139 C138 H138 119.3 . . ?
C138 C139 H139 120.1 . . ?
C140 C139 C138 119.8(7) . . ?
C140 C139 H139 120.1 . . ?
C139 C140 H140 120.0 . . ?
C139 C140 C141 120.1(7) . . ?
C141 C140 H140 120.0 . . ?
C140 C141 H141 119.7 . . ?
C142 C141 C140 120.5(7) . . ?
C142 C141 H141 119.7 . . ?
C137 C142 H142 119.9 . . ?
C141 C142 C137 120.1(7) . . ?
C141 C142 H142 119.9 . . ?
N31 C143 C136 125.3(5) . . ?
N31 C143 C144 109.1(5) . . ?
C136 C143 C144 125.6(6) . . ?
C143 C144 H144 126.4 . . ?
C145 C144 C143 107.2(6) . . ?
C145 C144 H144 126.4 . . ?
C144 C145 H145 125.9 . . ?
C144 C145 C146 108.1(6) . . ?
C146 C145 H145 125.9 . . ?
N31 C146 C145 108.4(6) . . ?
N31 C146 C147 126.3(5) . . ?
C147 C146 C145 125.3(6) . . ?
C146 C147 C148 118.8(6) . . ?
C146 C147 C155 125.9(5) . . ?
C155 C147 C148 115.4(6) . . ?
C149 C148 C147 120.6(5) . . ?
C149 C148 C154 118.1(6) . . ?
C154 C148 C147 121.3(6) . . ?
C148 C149 H149 119.2 . . ?
C148 C149 C150 121.5(6) . . ?
C150 C149 H149 119.2 . . ?
C149 C150 H150 119.6 . . ?
C149 C150 C151 120.7(7) . . ?
C151 C150 H150 119.6 . . ?
C150 C151 H151 120.7 . . ?
C150 C151 C152 118.5(6) . . ?
C152 C151 H151 120.7 . . ?
C151 C152 H152 119.6 . . ?
C154 C152 C151 120.9(6) . . ?
C154 C152 H152 119.6 . . ?
C148 C154 H154 119.9 . . ?
C152 C154 C148 120.2(6) . . ?
C152 C154 H154 119.9 . . ?
N32 C155 C147 124.8(6) . . ?
N32 C155 C156 109.1(5) . . ?
C147 C155 C156 126.1(5) . . ?
C155 C156 H156 126.1 . . ?
C157 C156 C155 107.8(5) . . ?
C157 C156 H156 126.1 . . ?
C156 C157 H157 126.4 . . ?
C156 C157 C158 107.3(6) . . ?
C158 C157 H157 126.4 . . ?
N32 C158 C157 109.2(5) . . ?
N32 C158 C159 125.6(5) . . ?
C159 C158 C157 125.2(6) . . ?
C158 C159 C160 118.1(5) . . ?
C166 C159 C158 125.0(5) . . ?
C166 C159 C160 117.0(5) . . ?
C161 C160 C159 119.6(6) . . ?
C161 C160 C165 118.1(7) . . ?
C165 C160 C159 122.3(6) . . ?
C160 C161 H161 119.5 . . ?
C160 C161 C162 121.1(8) . . ?
C162 C161 H161 119.5 . . ?
C161 C162 H162 120.2 . . ?
C163 C162 C161 119.6(9) . . ?
C163 C162 H162 120.2 . . ?
C162 C163 H163 119.6 . . ?
C162 C163 C164 120.8(8) . . ?
C164 C163 H163 119.6 . . ?
C163 C164 H164 120.4 . . ?
C165 C164 C163 119.2(8) . . ?
C165 C164 H164 120.4 . . ?
C160 C165 H165 119.4 . . ?
C164 C165 C160 121.2(8) . . ?
C164 C165 H165 119.4 . . ?
N33 C166 C159 125.8(5) . . ?
N33 C166 C167 109.5(5) . . ?
C159 C166 C167 124.8(6) . . ?
C166 C167 H167 126.1 . . ?
C168 C167 C166 107.8(6) . . ?
C168 C167 H167 126.1 . . ?
C167 C168 H168 126.4 . . ?
C167 C168 C169 107.1(5) . . ?
C169 C168 H168 126.4 . . ?
N33 C169 C131 125.2(5) . . ?
N33 C169 C168 109.4(5) . . ?
C131 C169 C168 125.4(5) . . ?
C171 C170 C131 119.9(6) . . ?
C175 C170 C131 120.9(6) . . ?
C175 C170 C171 119.2(6) . . ?
C170 C171 H171 120.1 . . ?
C170 C171 C172 119.7(7) . . ?
C172 C171 H171 120.1 . . ?
C171 C172 H172 119.7 . . ?
C173 C172 C171 120.6(8) . . ?
C173 C172 H172 119.7 . . ?
C172 C173 H173 120.1 . . ?
C174 C173 C172 119.9(7) . . ?
C174 C173 H173 120.1 . . ?
C173 C174 H174 119.4 . . ?
C173 C174 C175 121.2(8) . . ?
C175 C174 H174 119.4 . . ?
C170 C175 H175 120.3 . . ?
C174 C175 C170 119.4(7) . . ?
C174 C175 H175 120.3 . . ?
Cl4S C2S Cl5S 104.7(6) . . ?
Cl4S C2S Cl6S 93.1(7) . . ?
Cl4S C2S H2S 119.9 . . ?
Cl5S C2S Cl6S 93.5(6) . . ?
Cl5S C2S H2S 119.9 . . ?
Cl6S C2S H2S 119.9 . . ?
Cl1S C1S Cl2S 113.2(6) . . ?
Cl1S C1S Cl3S 111.6(6) . . ?
Cl1S C1S H1S 106.5 . . ?
Cl2S C1S H1S 106.5 . . ?
Cl3S C1S Cl2S 111.9(6) . . ?
Cl3S C1S H1S 106.5 . . ?
Cl7S C3S Cl9S 111.8(8) . . ?
Cl7S C3S H3S 105.1 . . ?
Cl8S C3S Cl7S 115.9(6) . . ?
Cl8S C3S Cl9S 112.6(7) . . ?
Cl8S C3S H3S 105.1 . . ?
Cl9S C3S H3S 105.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 C11 C12 N1 -176.4(5) . . . . ?
Bi1 C11 C15 C14 176.3(6) . . . . ?
Bi1 C21 C22 N2 -177.3(4) . . . . ?
Bi1 C21 C25 C24 175.7(5) . . . . ?
Bi1 C31 C32 N3 175.0(4) . . . . ?
Bi1 C31 C35 C34 -176.1(5) . . . . ?
Zn1 N1 C12 C11 -178.8(5) . . . . ?
Zn1 N1 C13 C14 178.6(6) . . . . ?
Zn1 N11 C63 C56 15.4(9) . . . . ?
Zn1 N11 C63 C64 -163.2(4) . . . . ?
Zn1 N11 C66 C65 163.8(4) . . . . ?
Zn1 N11 C66 C67 -20.8(8) . . . . ?
Zn1 N12 C74 C67 0.9(8) . . . . ?
Zn1 N12 C74 C75 -176.9(4) . . . . ?
Zn1 N12 C77 C76 176.7(4) . . . . ?
Zn1 N12 C77 C78 -2.8(8) . . . . ?
Zn1 N13 C41 C42 -173.6(4) . . . . ?
Zn1 N13 C41 C78 8.4(8) . . . . ?
Zn1 N13 C44 C43 173.4(4) . . . . ?
Zn1 N13 C44 C45 -8.2(9) . . . . ?
Zn1 N14 C52 C45 8.6(9) . . . . ?
Zn1 N14 C52 C53 -173.4(4) . . . . ?
Zn1 N14 C55 C54 174.5(4) . . . . ?
Zn1 N14 C55 C56 -6.2(9) . . . . ?
Zn2 N2 C22 C21 -178.8(4) . . . . ?
Zn2 N2 C23 C24 -178.6(5) . . . . ?
Zn2 N21 C99 C98 9.1(9) . . . . ?
Zn2 N21 C99 C100 -168.0(4) . . . . ?
Zn2 N21 C102 C101 167.4(4) . . . . ?
Zn2 N21 C102 C103 -8.5(9) . . . . ?
Zn2 N22 C87 C86 9.6(10) . . . . ?
Zn2 N22 C87 C88 -172.1(4) . . . . ?
Zn2 N22 C90 C89 172.3(4) . . . . ?
Zn2 N22 C90 C98 -8.1(9) . . . . ?
Zn2 N23 C121 C114 -2.3(9) . . . . ?
Zn2 N23 C121 C122 178.5(5) . . . . ?
Zn2 N23 C124 C86 -1.4(10) . . . . ?
Zn2 N23 C124 C123 -178.2(5) . . . . ?
Zn2 N24 C110 C103 13.5(10) . . . . ?
Zn2 N24 C110 C111 -170.3(4) . . . . ?
Zn2 N24 C113 C112 171.3(4) . . . . ?
Zn2 N24 C113 C114 -10.6(9) . . . . ?
Zn3 N3 C32 C31 -158.9(5) . . . . ?
Zn3 N3 C33 C34 158.5(5) . . . . ?
Zn3 N31 C143 C136 12.3(9) . . . . ?
Zn3 N31 C143 C144 -165.9(4) . . . . ?
Zn3 N31 C146 C145 165.9(4) . . . . ?
Zn3 N31 C146 C147 -13.8(9) . . . . ?
Zn3 N32 C155 C147 5.0(8) . . . . ?
Zn3 N32 C155 C156 -177.0(4) . . . . ?
Zn3 N32 C158 C157 177.7(4) . . . . ?
Zn3 N32 C158 C159 -1.7(8) . . . . ?
Zn3 N33 C166 C159 16.7(9) . . . . ?
Zn3 N33 C166 C167 -162.5(4) . . . . ?
Zn3 N33 C169 C131 -19.0(8) . . . . ?
Zn3 N33 C169 C168 161.8(4) . . . . ?
Zn3 N34 C132 C131 3.7(9) . . . . ?
Zn3 N34 C132 C133 -174.0(4) . . . . ?
Zn3 N34 C135 C134 173.9(4) . . . . ?
Zn3 N34 C135 C136 -4.3(9) . . . . ?
N1 C13 C14 C15 1.4(13) . . . . ?
N2 C23 C24 C25 -2.7(11) . . . . ?
N3 C33 C34 C35 0.9(10) . . . . ?
N11 C63 C64 C65 -0.9(8) . . . . ?
N11 C66 C67 C68 -176.0(5) . . . . ?
N11 C66 C67 C74 1.9(10) . . . . ?
N12 C74 C75 C76 0.9(7) . . . . ?
N12 C77 C78 C41 -6.6(10) . . . . ?
N12 C77 C78 C79 169.0(5) . . . . ?
N13 C41 C42 C43 0.7(7) . . . . ?
N13 C41 C78 C77 3.6(9) . . . . ?
N13 C41 C78 C79 -172.0(5) . . . . ?
N13 C44 C45 C46 174.2(6) . . . . ?
N13 C44 C45 C52 -5.1(10) . . . . ?
N14 C52 C53 C54 -1.0(8) . . . . ?
N14 C55 C56 C57 -178.7(6) . . . . ?
N14 C55 C56 C63 0.7(10) . . . . ?
N21 C99 C100 C101 1.9(8) . . . . ?
N21 C102 C103 C104 174.5(6) . . . . ?
N21 C102 C103 C110 -5.9(11) . . . . ?
N22 C87 C88 C89 0.3(8) . . . . ?
N22 C90 C98 C92 170.1(6) . . . . ?
N22 C90 C98 C99 -5.8(11) . . . . ?
N23 C121 C122 C123 -1.6(8) . . . . ?
N24 C110 C111 C112 -2.5(8) . . . . ?
N24 C113 C114 C115 -173.0(6) . . . . ?
N24 C113 C114 C121 4.2(11) . . . . ?
N31 C143 C144 C145 0.2(8) . . . . ?
N31 C146 C147 C148 -178.8(6) . . . . ?
N31 C146 C147 C155 0.4(10) . . . . ?
N32 C155 C156 C157 -0.5(7) . . . . ?
N32 C158 C159 C160 177.6(6) . . . . ?
N32 C158 C159 C166 -1.5(10) . . . . ?
N33 C166 C167 C168 0.5(7) . . . . ?
N34 C132 C133 C134 1.4(8) . . . . ?
N34 C135 C136 C137 173.2(6) . . . . ?
N34 C135 C136 C143 -5.6(10) . . . . ?
C12 N1 C13 C14 -1.5(11) . . . . ?
C12 C11 C15 C14 0.8(11) . . . . ?
C13 N1 C12 C11 1.3(10) . . . . ?
C13 C14 C15 C11 -1.0(13) . . . . ?
C15 C11 C12 N1 -0.9(10) . . . . ?
C22 N2 C23 C24 1.7(9) . . . . ?
C22 C21 C25 C24 1.3(9) . . . . ?
C23 N2 C22 C21 0.9(8) . . . . ?
C23 C24 C25 C21 1.1(11) . . . . ?
C25 C21 C22 N2 -2.4(9) . . . . ?
C32 N3 C33 C34 -2.1(9) . . . . ?
C32 C31 C35 C34 -0.3(9) . . . . ?
C33 N3 C32 C31 2.2(9) . . . . ?
C33 C34 C35 C31 0.3(10) . . . . ?
C35 C31 C32 N3 -1.0(9) . . . . ?
C41 N13 C44 C43 0.7(7) . . . . ?
C41 N13 C44 C45 179.1(6) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
C41 C78 C79 C80 89.1(11) . . . . ?
C41 C78 C79 C84 -91.6(9) . . . . ?
C42 C41 C78 C77 -174.1(6) . . . . ?
C42 C41 C78 C79 10.3(9) . . . . ?
C42 C43 C44 N13 -0.3(7) . . . . ?
C42 C43 C44 C45 -178.6(6) . . . . ?
C43 C44 C45 C46 -7.7(9) . . . . ?
C43 C44 C45 C52 173.0(6) . . . . ?
C44 N13 C41 C42 -0.8(6) . . . . ?
C44 N13 C41 C78 -178.8(5) . . . . ?
C44 C45 C46 C47 86.7(8) . . . . ?
C44 C45 C46 C51 -91.8(8) . . . . ?
C44 C45 C52 N14 4.8(10) . . . . ?
C44 C45 C52 C53 -172.9(6) . . . . ?
C45 C46 C47 C48 -179.5(7) . . . . ?
C45 C46 C51 C50 179.2(7) . . . . ?
C45 C52 C53 C54 177.1(6) . . . . ?
C46 C45 C52 N14 -174.5(6) . . . . ?
C46 C45 C52 C53 7.7(9) . . . . ?
C46 C47 C48 C49 0.8(15) . . . . ?
C47 C46 C51 C50 0.7(12) . . . . ?
C47 C48 C49 C50 -0.2(15) . . . . ?
C48 C49 C50 C51 -0.1(15) . . . . ?
C49 C50 C51 C46 -0.2(14) . . . . ?
C51 C46 C47 C48 -1.0(12) . . . . ?
C52 N14 C55 C54 1.6(7) . . . . ?
C52 N14 C55 C56 -179.1(6) . . . . ?
C52 C45 C46 C47 -93.9(8) . . . . ?
C52 C45 C46 C51 87.6(8) . . . . ?
C52 C53 C54 C55 1.9(8) . . . . ?
C53 C54 C55 N14 -2.3(8) . . . . ?
C53 C54 C55 C56 178.4(7) . . . . ?
C54 C55 C56 C57 0.5(10) . . . . ?
C54 C55 C56 C63 179.9(6) . . . . ?
C55 N14 C52 C45 -178.5(6) . . . . ?
C55 N14 C52 C53 -0.5(7) . . . . ?
C55 C56 C57 C58 -64.5(8) . . . . ?
C55 C56 C57 C62 115.5(7) . . . . ?
C55 C56 C63 N11 -5.6(10) . . . . ?
C55 C56 C63 C64 172.8(6) . . . . ?
C56 C57 C58 C59 -178.9(6) . . . . ?
C56 C57 C62 C61 179.6(7) . . . . ?
C56 C63 C64 C65 -179.6(6) . . . . ?
C57 C56 C63 N11 173.8(5) . . . . ?
C57 C56 C63 C64 -7.8(9) . . . . ?
C57 C58 C59 C60 -0.7(11) . . . . ?
C58 C57 C62 C61 -0.5(11) . . . . ?
C58 C59 C60 C61 -0.4(11) . . . . ?
C59 C60 C61 C62 1.0(12) . . . . ?
C60 C61 C62 C57 -0.6(12) . . . . ?
C62 C57 C58 C59 1.1(10) . . . . ?
C63 N11 C66 C65 -0.7(7) . . . . ?
C63 N11 C66 C67 174.8(6) . . . . ?
C63 C56 C57 C58 116.1(7) . . . . ?
C63 C56 C57 C62 -63.9(8) . . . . ?
C63 C64 C65 C66 0.5(8) . . . . ?
C64 C65 C66 N11 0.1(7) . . . . ?
C64 C65 C66 C67 -175.2(6) . . . . ?
C65 C66 C67 C68 -1.3(9) . . . . ?
C65 C66 C67 C74 176.6(6) . . . . ?
C66 N11 C63 C56 179.6(6) . . . . ?
C66 N11 C63 C64 1.0(7) . . . . ?
C66 C67 C68 C69 -99.5(7) . . . . ?
C66 C67 C68 C73 79.6(8) . . . . ?
C66 C67 C74 N12 8.8(10) . . . . ?
C66 C67 C74 C75 -173.8(6) . . . . ?
C67 C68 C69 C70 176.4(7) . . . . ?
C67 C68 C73 C72 -178.0(8) . . . . ?
C67 C74 C75 C76 -176.8(6) . . . . ?
C68 C67 C74 N12 -173.3(5) . . . . ?
C68 C67 C74 C75 4.1(9) . . . . ?
C68 C69 C70 C71 2.0(13) . . . . ?
C69 C68 C73 C72 1.1(12) . . . . ?
C69 C70 C71 C72 0.5(14) . . . . ?
C70 C71 C72 C73 -2.2(14) . . . . ?
C71 C72 C73 C68 1.4(14) . . . . ?
C73 C68 C69 C70 -2.8(11) . . . . ?
C74 N12 C77 C76 1.0(6) . . . . ?
C74 N12 C77 C78 -178.5(6) . . . . ?
C74 C67 C68 C69 82.4(8) . . . . ?
C74 C67 C68 C73 -98.5(8) . . . . ?
C74 C75 C76 C77 -0.3(7) . . . . ?
C75 C76 C77 N12 -0.5(7) . . . . ?
C75 C76 C77 C78 179.1(6) . . . . ?
C76 C77 C78 C41 173.9(6) . . . . ?
C76 C77 C78 C79 -10.5(9) . . . . ?
C77 N12 C74 C67 176.5(6) . . . . ?
C77 N12 C74 C75 -1.2(6) . . . . ?
C77 C78 C79 C80 -86.9(11) . . . . ?
C77 C78 C79 C84 92.4(9) . . . . ?
C78 C41 C42 C43 178.6(6) . . . . ?
C78 C79 C80 C81 177.5(13) . . . . ?
C78 C79 C84 C83 -178.6(10) . . . . ?
C79 C80 C81 C82 2(3) . . . . ?
C80 C79 C84 C83 0.8(18) . . . . ?
C80 C81 C82 C83 -1(2) . . . . ?
C81 C82 C83 C84 0(2) . . . . ?
C82 C83 C84 C79 0(2) . . . . ?
C84 C79 C80 C81 -2(2) . . . . ?
C86 C87 C88 C89 178.7(7) . . . . ?
C86 C125 C126 C127 178.1(6) . . . . ?
C86 C125 C130 C129 -178.1(6) . . . . ?
C87 N22 C90 C89 0.7(7) . . . . ?
C87 N22 C90 C98 -179.6(7) . . . . ?
C87 C86 C124 N23 -7.9(11) . . . . ?
C87 C86 C124 C123 168.4(7) . . . . ?
C87 C86 C125 C126 119.3(7) . . . . ?
C87 C86 C125 C130 -60.9(9) . . . . ?
C87 C88 C89 C90 0.1(8) . . . . ?
C88 C89 C90 N22 -0.5(8) . . . . ?
C88 C89 C90 C98 179.8(7) . . . . ?
C89 C90 C98 C92 -10.4(10) . . . . ?
C89 C90 C98 C99 173.8(6) . . . . ?
C90 N22 C87 C86 -179.0(6) . . . . ?
C90 N22 C87 C88 -0.7(7) . . . . ?
C90 C98 C99 N21 5.2(11) . . . . ?
C90 C98 C99 C100 -178.1(7) . . . . ?
C92 C93 C94 C95 -0.4(11) . . . . ?
C92 C98 C99 N21 -170.6(6) . . . . ?
C92 C98 C99 C100 6.1(10) . . . . ?
C93 C92 C97 C96 -1.3(10) . . . . ?
C93 C92 C98 C90 -68.5(8) . . . . ?
C93 C92 C98 C99 107.7(7) . . . . ?
C93 C94 C95 C96 -0.5(11) . . . . ?
C94 C95 C96 C97 0.5(11) . . . . ?
C95 C96 C97 C92 0.4(12) . . . . ?
C97 C92 C93 C94 1.3(10) . . . . ?
C97 C92 C98 C90 114.7(7) . . . . ?
C97 C92 C98 C99 -69.0(8) . . . . ?
C98 C92 C93 C94 -175.6(6) . . . . ?
C98 C92 C97 C96 175.4(6) . . . . ?
C98 C99 C100 C101 -175.3(6) . . . . ?
C99 N21 C102 C101 1.8(7) . . . . ?
C99 N21 C102 C103 -174.1(6) . . . . ?
C99 C100 C101 C102 -0.7(8) . . . . ?
C100 C101 C102 N21 -0.7(8) . . . . ?
C100 C101 C102 C103 175.3(6) . . . . ?
C101 C102 C103 C104 -0.8(10) . . . . ?
C101 C102 C103 C110 178.7(7) . . . . ?
C102 N21 C99 C98 174.9(6) . . . . ?
C102 N21 C99 C100 -2.3(7) . . . . ?
C102 C103 C104 C105 60.9(9) . . . . ?
C102 C103 C104 C109 -119.1(7) . . . . ?
C102 C103 C110 N24 3.2(11) . . . . ?
C102 C103 C110 C111 -172.3(7) . . . . ?
C103 C104 C105 C106 -179.8(6) . . . . ?
C103 C104 C109 C108 -179.4(6) . . . . ?
C103 C110 C111 C112 173.7(7) . . . . ?
C104 C103 C110 N24 -177.2(6) . . . . ?
C104 C103 C110 C111 7.3(10) . . . . ?
C104 C105 C106 C107 0.3(11) . . . . ?
C105 C104 C109 C108 0.6(10) . . . . ?
C105 C106 C107 C108 -1.5(11) . . . . ?
C106 C107 C108 C109 2.2(12) . . . . ?
C107 C108 C109 C104 -1.8(11) . . . . ?
C109 C104 C105 C106 0.1(10) . . . . ?
C110 N24 C113 C112 -0.8(7) . . . . ?
C110 N24 C113 C114 177.2(6) . . . . ?
C110 C103 C104 C105 -118.7(7) . . . . ?
C110 C103 C104 C109 61.3(9) . . . . ?
C110 C111 C112 C113 1.9(8) . . . . ?
C111 C112 C113 N24 -0.7(8) . . . . ?
C111 C112 C113 C114 -178.8(7) . . . . ?
C112 C113 C114 C115 4.8(10) . . . . ?
C112 C113 C114 C121 -178.0(6) . . . . ?
C113 N24 C110 C103 -174.2(6) . . . . ?
C113 N24 C110 C111 2.0(7) . . . . ?
C113 C114 C115 C116 -91.1(8) . . . . ?
C113 C114 C115 C120 89.4(8) . . . . ?
C113 C114 C121 N23 2.7(11) . . . . ?
C113 C114 C121 C122 -178.2(7) . . . . ?
C114 C115 C116 C117 179.0(6) . . . . ?
C114 C115 C120 C119 -179.4(7) . . . . ?
C114 C121 C122 C123 179.1(6) . . . . ?
C115 C114 C121 N23 179.9(6) . . . . ?
C115 C114 C121 C122 -1.0(10) . . . . ?
C115 C116 C117 C118 1.0(12) . . . . ?
C116 C115 C120 C119 1.1(11) . . . . ?
C116 C117 C118 C119 0.0(12) . . . . ?
C117 C118 C119 C120 -0.4(13) . . . . ?
C118 C119 C120 C115 -0.1(13) . . . . ?
C120 C115 C116 C117 -1.5(11) . . . . ?
C121 N23 C124 C86 175.0(6) . . . . ?
C121 N23 C124 C123 -1.8(7) . . . . ?
C121 C114 C115 C116 91.5(8) . . . . ?
C121 C114 C115 C120 -88.0(8) . . . . ?
C121 C122 C123 C124 0.5(8) . . . . ?
C122 C123 C124 N23 0.8(8) . . . . ?
C122 C123 C124 C86 -176.0(7) . . . . ?
C124 N23 C121 C114 -178.7(6) . . . . ?
C124 N23 C121 C122 2.1(7) . . . . ?
C124 C86 C87 N22 3.5(11) . . . . ?
C124 C86 C87 C88 -174.5(7) . . . . ?
C124 C86 C125 C126 -62.8(8) . . . . ?
C124 C86 C125 C130 117.0(7) . . . . ?
C125 C86 C87 N22 -178.8(6) . . . . ?
C125 C86 C87 C88 3.2(10) . . . . ?
C125 C86 C124 N23 174.4(6) . . . . ?
C125 C86 C124 C123 -9.3(10) . . . . ?
C125 C126 C127 C128 1.1(11) . . . . ?
C126 C125 C130 C129 1.6(10) . . . . ?
C126 C127 C128 C129 -0.5(11) . . . . ?
C127 C128 C129 C130 0.5(12) . . . . ?
C128 C129 C130 C125 -1.1(12) . . . . ?
C130 C125 C126 C127 -1.7(10) . . . . ?
C131 C132 C133 C134 -176.3(6) . . . . ?
C131 C170 C171 C172 175.9(6) . . . . ?
C131 C170 C175 C174 -176.1(6) . . . . ?
C132 N34 C135 C134 2.2(7) . . . . ?
C132 N34 C135 C136 -176.0(6) . . . . ?
C132 C131 C169 N33 1.1(10) . . . . ?
C132 C131 C169 C168 -179.8(6) . . . . ?
C132 C131 C170 C171 63.9(8) . . . . ?
C132 C131 C170 C175 -117.9(7) . . . . ?
C132 C133 C134 C135 0.0(8) . . . . ?
C133 C134 C135 N34 -1.4(8) . . . . ?
C133 C134 C135 C136 176.8(6) . . . . ?
C134 C135 C136 C137 -4.7(9) . . . . ?
C134 C135 C136 C143 176.6(6) . . . . ?
C135 N34 C132 C131 175.5(6) . . . . ?
C135 N34 C132 C133 -2.3(7) . . . . ?
C135 C136 C137 C138 -61.8(8) . . . . ?
C135 C136 C137 C142 115.9(7) . . . . ?
C135 C136 C143 N31 1.3(10) . . . . ?
C135 C136 C143 C144 179.2(6) . . . . ?
C136 C137 C138 C139 176.0(6) . . . . ?
C136 C137 C142 C141 -176.0(7) . . . . ?
C136 C143 C144 C145 -178.0(6) . . . . ?
C137 C136 C143 N31 -177.5(5) . . . . ?
C137 C136 C143 C144 0.4(9) . . . . ?
C137 C138 C139 C140 -0.5(11) . . . . ?
C138 C137 C142 C141 1.7(10) . . . . ?
C138 C139 C140 C141 2.8(13) . . . . ?
C139 C140 C141 C142 -2.8(14) . . . . ?
C140 C141 C142 C137 0.5(12) . . . . ?
C142 C137 C138 C139 -1.7(10) . . . . ?
C143 N31 C146 C145 -0.6(7) . . . . ?
C143 N31 C146 C147 179.7(6) . . . . ?
C143 C136 C137 C138 117.1(7) . . . . ?
C143 C136 C137 C142 -65.3(8) . . . . ?
C143 C144 C145 C146 -0.5(8) . . . . ?
C144 C145 C146 N31 0.7(8) . . . . ?
C144 C145 C146 C147 -179.6(6) . . . . ?
C145 C146 C147 C148 1.5(10) . . . . ?
C145 C146 C147 C155 -179.3(6) . . . . ?
C146 N31 C143 C136 178.5(6) . . . . ?
C146 N31 C143 C144 0.3(7) . . . . ?
C146 C147 C148 C149 -112.3(8) . . . . ?
C146 C147 C148 C154 67.8(9) . . . . ?
C146 C147 C155 N32 4.5(10) . . . . ?
C146 C147 C155 C156 -173.1(6) . . . . ?
C147 C148 C149 C150 -178.7(8) . . . . ?
C147 C148 C154 C152 178.6(7) . . . . ?
C147 C155 C156 C157 177.4(6) . . . . ?
C148 C147 C155 N32 -176.3(5) . . . . ?
C148 C147 C155 C156 6.2(9) . . . . ?
C148 C149 C150 C151 -0.4(14) . . . . ?
C149 C148 C154 C152 -1.3(11) . . . . ?
C149 C150 C151 C152 -0.3(13) . . . . ?
C150 C151 C152 C154 0.2(12) . . . . ?
C151 C152 C154 C148 0.6(12) . . . . ?
C154 C148 C149 C150 1.2(12) . . . . ?
C155 N32 C158 C157 0.9(6) . . . . ?
C155 N32 C158 C159 -178.4(5) . . . . ?
C155 C147 C148 C149 68.3(9) . . . . ?
C155 C147 C148 C154 -111.5(7) . . . . ?
C155 C156 C157 C158 1.1(7) . . . . ?
C156 C157 C158 N32 -1.3(7) . . . . ?
C156 C157 C158 C159 178.1(6) . . . . ?
C157 C158 C159 C160 -1.6(9) . . . . ?
C157 C158 C159 C166 179.2(6) . . . . ?
C158 N32 C155 C147 -178.2(6) . . . . ?
C158 N32 C155 C156 -0.3(6) . . . . ?
C158 C159 C160 C161 117.4(7) . . . . ?
C158 C159 C160 C165 -66.5(8) . . . . ?
C158 C159 C166 N33 -6.5(10) . . . . ?
C158 C159 C166 C167 172.5(6) . . . . ?
C159 C160 C161 C162 175.5(7) . . . . ?
C159 C160 C165 C164 -175.9(6) . . . . ?
C159 C166 C167 C168 -178.7(6) . . . . ?
C160 C159 C166 N33 174.3(6) . . . . ?
C160 C159 C166 C167 -6.6(9) . . . . ?
C160 C161 C162 C163 0.1(13) . . . . ?
C161 C160 C165 C164 0.3(10) . . . . ?
C161 C162 C163 C164 1.0(14) . . . . ?
C162 C163 C164 C165 -1.4(13) . . . . ?
C163 C164 C165 C160 0.8(11) . . . . ?
C165 C160 C161 C162 -0.7(11) . . . . ?
C166 N33 C169 C131 177.9(6) . . . . ?
C166 N33 C169 C168 -1.3(7) . . . . ?
C166 C159 C160 C161 -63.4(8) . . . . ?
C166 C159 C160 C165 112.7(7) . . . . ?
C166 C167 C168 C169 -1.3(7) . . . . ?
C167 C168 C169 N33 1.6(7) . . . . ?
C167 C168 C169 C131 -177.6(6) . . . . ?
C169 N33 C166 C159 179.7(6) . . . . ?
C169 N33 C166 C167 0.5(7) . . . . ?
C169 C131 C132 N34 7.1(10) . . . . ?
C169 C131 C132 C133 -175.5(6) . . . . ?
C169 C131 C170 C171 -114.2(7) . . . . ?
C169 C131 C170 C175 64.0(8) . . . . ?
C170 C131 C132 N34 -170.9(6) . . . . ?
C170 C131 C132 C133 6.5(10) . . . . ?
C170 C131 C169 N33 179.1(6) . . . . ?
C170 C131 C169 C168 -1.8(9) . . . . ?
C170 C171 C172 C173 0.6(10) . . . . ?
C171 C170 C175 C174 2.1(9) . . . . ?
C171 C172 C173 C174 1.4(11) . . . . ?
C172 C173 C174 C175 -1.7(11) . . . . ?
C173 C174 C175 C170 -0.1(10) . . . . ?
C175 C170 C171 C172 -2.3(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 435 electrons were found in a volume of 1176 cubic angstroms in 1 void per unit cell. 
The crystallization solvent was CHCl3/hexane and this is consistent with roughly 8 CHCl3 per unit cell (i.e, 4 CHCl3, per formula unit) which account for 464 electrons per unit cell.
The crystals were observed to lose solvent very quickly during the preparation of the sample, and therefore the exact amount of CHCl3 is expected to vary among crystals due to partial loss of CHCl3.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1175.9 435.2 '8 CHCl3'
2 0.453 0.120 0.333 7.2 0.0 ?
3 0.547 0.880 0.667 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.25
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_3Mg
_database_code_depnum_ccdc_archive 'CCDC 2195700'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_3Mg                 
;
PROBLEM: Hirshfeld Test Diff for C33 --C34 . 9.4 s.u.
RESPONSE: This alert is indicative of incipient disorder affecting
 the uncoordinated 3-Py group
;
# end Validation Reply Form
_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H40 Cl2 Mg N7 Sb'
_chemical_formula_sum            'C59 H40 Cl2 Mg N7 Sb'
_chemical_formula_weight         1063.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6920(4)
_cell_length_b                   13.9994(5)
_cell_length_c                   19.8328(5)
_cell_angle_alpha                78.498(3)
_cell_angle_beta                 76.874(3)
_cell_angle_gamma                70.708(3)
_cell_volume                     2956.48(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9110
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.0420
_cell_measurement_theta_min      2.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -4 4 0.0731
-5 4 -4 0.1001
0 1 5 0.1413
2 2 -5 0.0433
-4 -5 3 0.0578
0 -1 -5 0.1243
3 5 4 0.1183
3 -2 5 0.0441

_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.147
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.207
_diffrn_reflns_theta_max         25.207
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  30.00   1.00   17.55    --  -10.48 -99.00 -60.00   42
  2  ω    -46.00 -18.00   1.00   17.55    --   12.36 -77.00-180.00   28
  3  ω     19.00  45.00   1.00   17.55    --   12.36 -77.00-180.00   26
  4  ω    -12.00  85.00   1.00   17.55    --   12.36  37.00 -30.00   97
  5  ω    -52.00  32.00   1.00   17.55    --   12.36 -37.00 150.00   84
  6  ω     48.00  90.00   1.00   17.55    --   12.36 178.00 120.00   42
  7  ω     35.00 101.00   1.00   17.55    --   12.36 178.00-180.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          293
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8221
_reflns_number_total             10623
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.6214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0864
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23), C24(H24),
 C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C60(H60), C61(H61), C71(H71), C72(H72), C76(H76), C77(H77),
  C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C87(H87), C88(H88),
 C89(H89), C90(H90), C91(H91)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.25201(2) 0.22535(2) 0.76070(2) 0.05049(8) Uani 1 1 d . . . . .
Cl1 Cl 0.46957(7) 0.21590(7) 0.72955(4) 0.0712(2) Uani 1 1 d . . . . .
Cl2 Cl 0.03162(7) 0.24812(8) 0.78495(4) 0.0794(3) Uani 1 1 d . . . . .
Mg1 Mg 0.500000 0.000000 0.500000 0.0408(3) Uani 1 2 d S . P . .
Mg2 Mg 0.000000 0.500000 1.000000 0.0348(3) Uani 1 2 d S . P . .
N1 N 0.3464(2) 0.13505(18) 0.55463(11) 0.0498(6) Uani 1 1 d . . . . .
N2 N 0.11828(19) 0.47090(16) 0.88696(10) 0.0414(5) Uani 1 1 d . . . . .
N3 N 0.4292(5) -0.0662(3) 0.8770(3) 0.1303(15) Uani 1 1 d . . . . .
N4 N 0.42851(18) 0.04987(16) 0.40848(10) 0.0394(5) Uani 1 1 d . . . . .
N5 N 0.61428(19) 0.09166(17) 0.46597(10) 0.0432(5) Uani 1 1 d . . . . .
N6 N 0.14806(18) 0.41880(15) 1.04923(10) 0.0383(5) Uani 1 1 d . . . . .
N7 N 0.04197(17) 0.63355(14) 0.99606(9) 0.0344(5) Uani 1 1 d . . . . .
C11 C 0.2530(3) 0.2205(2) 0.65529(14) 0.0491(7) Uani 1 1 d . . . . .
C12 C 0.3424(2) 0.1461(2) 0.62054(13) 0.0463(7) Uani 1 1 d . . . . .
H12 H 0.403412 0.101088 0.644252 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2604(3) 0.2011(3) 0.52216(17) 0.0785(11) Uani 1 1 d . . . . .
H13 H 0.261603 0.194217 0.476303 0.094 Uiso 1 1 calc R U . . .
C14 C 0.1689(4) 0.2796(3) 0.55132(19) 0.1030(15) Uani 1 1 d . . . . .
H14 H 0.111336 0.325439 0.525608 0.124 Uiso 1 1 calc R U . . .
C15 C 0.1648(3) 0.2885(3) 0.62033(17) 0.0822(11) Uani 1 1 d . . . . .
H15 H 0.103208 0.339822 0.642316 0.099 Uiso 1 1 calc R U . . .
C21 C 0.2152(2) 0.3666(2) 0.79600(13) 0.0437(7) Uani 1 1 d . . . . .
C22 C 0.1466(2) 0.38301(19) 0.86120(13) 0.0421(6) Uani 1 1 d . . . . .
H22 H 0.118506 0.330438 0.888685 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1558(3) 0.5449(2) 0.84522(14) 0.0544(8) Uani 1 1 d . . . . .
H23 H 0.134369 0.607465 0.861460 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2246(3) 0.5355(2) 0.77928(15) 0.0676(9) Uani 1 1 d . . . . .
H24 H 0.248929 0.590164 0.752212 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2564(3) 0.4437(2) 0.75428(14) 0.0588(8) Uani 1 1 d . . . . .
H25 H 0.304492 0.434046 0.710435 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2872(3) 0.0889(2) 0.83244(16) 0.0639(9) Uani 1 1 d . . . . .
C32 C 0.4029(4) 0.0229(3) 0.8329(2) 0.0885(11) Uani 1 1 d . . . . .
H32 H 0.467587 0.039820 0.801285 0.106 Uiso 1 1 calc R U . . .
C33 C 0.3291(8) -0.0841(4) 0.9230(3) 0.142(3) Uani 1 1 d . . . . .
H33 H 0.342478 -0.143830 0.954519 0.170 Uiso 1 1 calc R U . . .
C34 C 0.2146(6) -0.0225(4) 0.9257(3) 0.134(2) Uani 1 1 d . . . . .
H34 H 0.150667 -0.038655 0.958515 0.161 Uiso 1 1 calc R U . . .
C35 C 0.1934(4) 0.0631(3) 0.8804(2) 0.1026(14) Uani 1 1 d . . . . .
H35 H 0.113289 0.106258 0.881341 0.123 Uiso 1 1 calc R U . . .
C41 C 0.3278(3) 0.0625(2) 0.31949(14) 0.0534(7) Uani 1 1 d . . . . .
H41 H 0.274929 0.053281 0.294391 0.064 Uiso 1 1 calc R U . . .
C42 C 0.4035(3) 0.1210(2) 0.29659(14) 0.0525(7) Uani 1 1 d . . . . .
H42 H 0.412643 0.159610 0.252852 0.063 Uiso 1 1 calc R U . . .
C43 C 0.4679(2) 0.1128(2) 0.35242(12) 0.0411(6) Uani 1 1 d . . . . .
C44 C 0.3433(2) 0.0170(2) 0.38971(12) 0.0424(6) Uani 1 1 d . . . . .
C45 C 0.2847(2) -0.0532(2) 0.43119(13) 0.0452(7) Uani 1 1 d . . . . .
C46 C 0.1899(3) -0.0752(2) 0.40137(13) 0.0510(7) Uani 1 1 d . . . . .
C47 C 0.2170(3) -0.1612(3) 0.37094(18) 0.0757(10) Uani 1 1 d . . . . .
H47 H 0.295536 -0.207558 0.368357 0.091 Uiso 1 1 calc R U . . .
C48 C 0.1280(4) -0.1802(3) 0.3438(2) 0.0904(12) Uani 1 1 d . . . . .
H48 H 0.147519 -0.238658 0.322830 0.108 Uiso 1 1 calc R U . . .
C49 C 0.0134(4) -0.1138(4) 0.3479(2) 0.0920(13) Uani 1 1 d . . . . .
H49 H -0.045949 -0.126816 0.329851 0.110 Uiso 1 1 calc R U . . .
C50 C -0.0148(4) -0.0293(4) 0.3778(2) 0.1088(16) Uani 1 1 d . . . . .
H50 H -0.093761 0.016359 0.380622 0.131 Uiso 1 1 calc R U . . .
C51 C 0.0737(3) -0.0101(3) 0.4044(2) 0.0872(12) Uani 1 1 d . . . . .
H51 H 0.053102 0.048911 0.424939 0.105 Uiso 1 1 calc R U . . .
C52 C 0.5593(2) 0.1591(2) 0.34935(12) 0.0424(6) Uani 1 1 d . . . . .
C53 C 0.5962(2) 0.2181(2) 0.28057(13) 0.0470(7) Uani 1 1 d . . . . .
C54 C 0.7039(3) 0.1748(3) 0.23749(15) 0.0677(9) Uani 1 1 d . . . . .
H54 H 0.754161 0.110673 0.252621 0.081 Uiso 1 1 calc R U . . .
C55 C 0.7390(4) 0.2242(4) 0.1724(2) 0.0967(14) Uani 1 1 d . . . . .
H55 H 0.812728 0.194095 0.144450 0.116 Uiso 1 1 calc R U . . .
C56 C 0.6660(6) 0.3160(5) 0.1499(2) 0.1096(18) Uani 1 1 d . . . . .
H56 H 0.688524 0.348036 0.105341 0.132 Uiso 1 1 calc R U . . .
C57 C 0.5616(5) 0.3623(3) 0.1901(2) 0.0965(14) Uani 1 1 d . . . . .
H57 H 0.513684 0.426908 0.174098 0.116 Uiso 1 1 calc R U . . .
C58 C 0.5242(3) 0.3130(3) 0.25671(19) 0.0728(9) Uani 1 1 d . . . . .
H58 H 0.451070 0.344747 0.284489 0.087 Uiso 1 1 calc R U . . .
C59 C 0.6245(2) 0.1512(2) 0.40279(13) 0.0436(6) Uani 1 1 d . . . . .
C60 C 0.7120(3) 0.2046(2) 0.39968(15) 0.0568(8) Uani 1 1 d . . . . .
H60 H 0.735396 0.250258 0.362390 0.068 Uiso 1 1 calc R U . . .
C61 C 0.7537(3) 0.1764(2) 0.46055(15) 0.0584(8) Uani 1 1 d . . . . .
H61 H 0.811044 0.199171 0.473303 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6934(2) 0.1043(2) 0.50252(13) 0.0441(6) Uani 1 1 d . . . . .
C70 C -0.0253(2) 0.72981(18) 0.97237(12) 0.0363(6) Uani 1 1 d . . . . .
C71 C 0.0226(2) 0.8032(2) 0.98896(13) 0.0433(6) Uani 1 1 d . . . . .
H71 H -0.005955 0.873827 0.978033 0.052 Uiso 1 1 calc R U . . .
C72 C 0.1161(2) 0.75065(19) 1.02312(13) 0.0436(6) Uani 1 1 d . . . . .
H72 H 0.163681 0.778379 1.040599 0.052 Uiso 1 1 calc R U . . .
C73 C 0.1294(2) 0.64374(18) 1.02787(12) 0.0350(6) Uani 1 1 d . . . . .
C74 C 0.2158(2) 0.56366(19) 1.06047(13) 0.0401(6) Uani 1 1 d . . . . .
C75 C 0.3074(2) 0.5932(2) 1.08828(14) 0.0469(7) Uani 1 1 d . . . . .
C76 C 0.4115(3) 0.6084(3) 1.04526(17) 0.0648(9) Uani 1 1 d . . . . .
H76 H 0.426095 0.599265 0.998548 0.078 Uiso 1 1 calc R U . . .
C77 C 0.4951(3) 0.6371(3) 1.0698(2) 0.0820(11) Uani 1 1 d . . . . .
H77 H 0.565670 0.645901 1.039862 0.098 Uiso 1 1 calc R U . . .
C78 C 0.4745(3) 0.6522(3) 1.1372(2) 0.0781(11) Uani 1 1 d . . . . .
H78 H 0.530721 0.671914 1.153510 0.094 Uiso 1 1 calc R U . . .
C79 C 0.3724(4) 0.6389(3) 1.1809(2) 0.0829(11) Uani 1 1 d . . . . .
H79 H 0.358338 0.649813 1.227208 0.099 Uiso 1 1 calc R U . . .
C80 C 0.2877(3) 0.6089(3) 1.15678(17) 0.0699(10) Uani 1 1 d . . . . .
H80 H 0.217831 0.599414 1.187206 0.084 Uiso 1 1 calc R U . . .
C81 C 0.2236(2) 0.45922(19) 1.07082(13) 0.0424(6) Uani 1 1 d . . . . .
C82 C 0.3094(3) 0.3787(2) 1.10708(17) 0.0616(8) Uani 1 1 d . . . . .
H82 H 0.370571 0.385805 1.126845 0.074 Uiso 1 1 calc R U . . .
C83 C 0.2856(3) 0.2915(2) 1.10737(16) 0.0612(8) Uani 1 1 d . . . . .
H83 H 0.327099 0.226949 1.127362 0.073 Uiso 1 1 calc R U . . .
C84 C 0.1836(2) 0.31606(19) 1.07101(13) 0.0424(6) Uani 1 1 d . . . . .
C85 C 0.1280(2) 0.24618(19) 1.06092(13) 0.0414(6) Uani 1 1 d . . . . .
C86 C 0.1816(3) 0.1365(2) 1.08787(16) 0.0555(8) Uani 1 1 d . . . . .
C87 C 0.2957(3) 0.0800(3) 1.0581(2) 0.0865(11) Uani 1 1 d . . . . .
H87 H 0.340969 0.110726 1.020424 0.104 Uiso 1 1 calc R U . . .
C88 C 0.3444(5) -0.0221(4) 1.0832(3) 0.126(2) Uani 1 1 d . . . . .
H88 H 0.420988 -0.060093 1.061984 0.152 Uiso 1 1 calc R U . . .
C89 C 0.2794(8) -0.0659(4) 1.1390(4) 0.147(3) Uani 1 1 d . . . . .
H89 H 0.312514 -0.133922 1.156669 0.176 Uiso 1 1 calc R U . . .
C90 C 0.1681(7) -0.0125(5) 1.1691(3) 0.159(2) Uani 1 1 d . . . . .
H90 H 0.123976 -0.043772 1.206980 0.191 Uiso 1 1 calc R U . . .
C91 C 0.1184(4) 0.0896(3) 1.1438(2) 0.1082(14) Uani 1 1 d . . . . .
H91 H 0.041264 0.126441 1.165188 0.130 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 Cl1 2.4426(8) . ?
Sb1 Cl2 2.4348(8) . ?
Sb1 C11 2.103(3) . ?
Sb1 C21 2.106(2) . ?
Sb1 C31 2.123(3) . ?
Mg1 N1 2.379(2) 2_656 ?
Mg1 N1 2.380(2) . ?
Mg1 N4 2.068(2) 2_656 ?
Mg1 N4 2.068(2) . ?
Mg1 N5 2.065(2) 2_656 ?
Mg1 N5 2.065(2) . ?
Mg2 N2 2.3851(18) . ?
Mg2 N2 2.3850(18) 2_567 ?
Mg2 N6 2.066(2) 2_567 ?
Mg2 N6 2.066(2) . ?
Mg2 N7 2.0671(18) . ?
Mg2 N7 2.0671(18) 2_567 ?
N1 C12 1.335(3) . ?
N1 C13 1.313(4) . ?
N2 C22 1.338(3) . ?
N2 C23 1.321(3) . ?
N3 C32 1.360(5) . ?
N3 C33 1.371(7) . ?
N4 C43 1.367(3) . ?
N4 C44 1.373(3) . ?
N5 C59 1.364(3) . ?
N5 C62 1.370(3) . ?
N6 C81 1.372(3) . ?
N6 C84 1.366(3) . ?
N7 C70 1.368(3) . ?
N7 C73 1.375(3) . ?
C11 C12 1.375(3) . ?
C11 C15 1.365(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.372(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9300 . ?
C21 C22 1.376(3) . ?
C21 C25 1.374(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(4) . ?
C25 H25 0.9300 . ?
C31 C32 1.364(5) . ?
C31 C35 1.375(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.327(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.334(6) . ?
C35 H35 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.345(4) . ?
C41 C44 1.436(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.441(4) . ?
C43 C52 1.407(3) . ?
C44 C45 1.406(4) . ?
C45 C46 1.506(4) . ?
C45 C62 1.401(4) 2_656 ?
C46 C47 1.367(4) . ?
C46 C51 1.359(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.391(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.350(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.339(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.499(4) . ?
C52 C59 1.407(4) . ?
C53 C54 1.378(4) . ?
C53 C58 1.375(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.379(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.341(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.337(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.409(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.439(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.342(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.441(4) . ?
C70 C71 1.441(3) . ?
C70 C85 1.413(3) 2_567 ?
C71 H71 0.9300 . ?
C71 C72 1.342(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.438(3) . ?
C73 C74 1.398(3) . ?
C74 C75 1.509(3) . ?
C74 C81 1.410(4) . ?
C75 C76 1.372(4) . ?
C75 C80 1.375(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.380(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.350(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.350(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.399(4) . ?
C80 H80 0.9300 . ?
C81 C82 1.432(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.338(4) . ?
C83 H83 0.9300 . ?
C83 C84 1.442(4) . ?
C84 C85 1.406(3) . ?
C85 C86 1.492(4) . ?
C86 C87 1.373(4) . ?
C86 C91 1.365(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.387(6) . ?
C88 H88 0.9300 . ?
C88 C89 1.354(8) . ?
C89 H89 0.9300 . ?
C89 C90 1.338(8) . ?
C90 H90 0.9300 . ?
C90 C91 1.389(6) . ?
C91 H91 0.9300 . ?

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
Cl2 Sb1 Cl1 175.16(4) . . ?
C11 Sb1 Cl1 88.60(8) . . ?
C11 Sb1 Cl2 89.02(8) . . ?
C11 Sb1 C21 119.99(11) . . ?
C11 Sb1 C31 120.58(11) . . ?
C21 Sb1 Cl1 88.95(7) . . ?
C21 Sb1 Cl2 88.60(7) . . ?
C21 Sb1 C31 119.42(10) . . ?
C31 Sb1 Cl1 92.67(10) . . ?
C31 Sb1 Cl2 92.17(10) . . ?
N1 Mg1 N1 180.0 2_656 . ?
N4 Mg1 N1 89.06(8) . 2_656 ?
N4 Mg1 N1 89.06(8) 2_656 . ?
N4 Mg1 N1 90.94(8) . . ?
N4 Mg1 N1 90.94(8) 2_656 2_656 ?
N4 Mg1 N4 180.0 . 2_656 ?
N5 Mg1 N1 90.05(8) 2_656 2_656 ?
N5 Mg1 N1 89.95(8) 2_656 . ?
N5 Mg1 N1 90.05(8) . . ?
N5 Mg1 N1 89.95(8) . 2_656 ?
N5 Mg1 N4 90.31(8) 2_656 2_656 ?
N5 Mg1 N4 89.69(8) 2_656 . ?
N5 Mg1 N4 90.31(8) . . ?
N5 Mg1 N4 89.69(8) . 2_656 ?
N5 Mg1 N5 180.0 . 2_656 ?
N2 Mg2 N2 180.00(11) 2_567 . ?
N6 Mg2 N2 87.32(7) 2_567 . ?
N6 Mg2 N2 92.68(7) . . ?
N6 Mg2 N2 87.32(7) . 2_567 ?
N6 Mg2 N2 92.68(7) 2_567 2_567 ?
N6 Mg2 N6 180.0 2_567 . ?
N6 Mg2 N7 90.10(8) . . ?
N6 Mg2 N7 89.90(8) . 2_567 ?
N6 Mg2 N7 89.90(8) 2_567 . ?
N6 Mg2 N7 90.10(8) 2_567 2_567 ?
N7 Mg2 N2 92.60(7) . . ?
N7 Mg2 N2 92.60(7) 2_567 2_567 ?
N7 Mg2 N2 87.40(7) . 2_567 ?
N7 Mg2 N2 87.40(7) 2_567 . ?
N7 Mg2 N7 180.0 . 2_567 ?
C12 N1 Mg1 121.4(2) . . ?
C13 N1 Mg1 121.91(18) . . ?
C13 N1 C12 116.7(2) . . ?
C22 N2 Mg2 123.49(17) . . ?
C23 N2 Mg2 120.02(15) . . ?
C23 N2 C22 116.5(2) . . ?
C32 N3 C33 114.3(5) . . ?
C43 N4 Mg1 125.91(16) . . ?
C43 N4 C44 107.4(2) . . ?
C44 N4 Mg1 126.30(17) . . ?
C59 N5 Mg1 126.15(17) . . ?
C59 N5 C62 107.3(2) . . ?
C62 N5 Mg1 126.55(17) . . ?
C81 N6 Mg2 126.18(17) . . ?
C84 N6 Mg2 126.59(17) . . ?
C84 N6 C81 107.1(2) . . ?
C70 N7 Mg2 126.16(16) . . ?
C70 N7 C73 107.21(19) . . ?
C73 N7 Mg2 125.73(16) . . ?
C12 C11 Sb1 119.9(2) . . ?
C15 C11 Sb1 121.50(19) . . ?
C15 C11 C12 118.6(3) . . ?
N1 C12 C11 123.6(3) . . ?
N1 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
N1 C13 H13 117.8 . . ?
N1 C13 C14 124.4(3) . . ?
C14 C13 H13 117.8 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.0(4) . . ?
C15 C14 H14 121.0 . . ?
C11 C15 C14 118.6(3) . . ?
C11 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C22 C21 Sb1 119.71(19) . . ?
C25 C21 Sb1 121.01(17) . . ?
C25 C21 C22 119.3(2) . . ?
N2 C22 C21 123.2(2) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
N2 C23 H23 117.8 . . ?
N2 C23 C24 124.4(2) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C21 C25 C24 118.1(2) . . ?
C21 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C32 C31 Sb1 121.9(3) . . ?
C32 C31 C35 117.1(4) . . ?
C35 C31 Sb1 121.1(3) . . ?
N3 C32 C31 123.8(4) . . ?
N3 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
N3 C33 H33 117.6 . . ?
C34 C33 N3 124.9(6) . . ?
C34 C33 H33 117.6 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.5(5) . . ?
C35 C34 H34 120.8 . . ?
C31 C35 H35 119.3 . . ?
C34 C35 C31 121.5(5) . . ?
C34 C35 H35 119.3 . . ?
C42 C41 H41 126.2 . . ?
C42 C41 C44 107.6(2) . . ?
C44 C41 H41 126.2 . . ?
C41 C42 H42 126.4 . . ?
C41 C42 C43 107.3(2) . . ?
C43 C42 H42 126.4 . . ?
N4 C43 C42 108.9(2) . . ?
N4 C43 C52 125.2(2) . . ?
C52 C43 C42 125.8(2) . . ?
N4 C44 C41 108.7(2) . . ?
N4 C44 C45 125.7(2) . . ?
C45 C44 C41 125.5(2) . . ?
C44 C45 C46 116.8(2) . . ?
C62 C45 C44 126.0(2) 2_656 . ?
C62 C45 C46 117.2(2) 2_656 . ?
C47 C46 C45 121.5(3) . . ?
C51 C46 C45 120.9(3) . . ?
C51 C46 C47 117.6(3) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(4) . . ?
C51 C50 H50 120.1 . . ?
C46 C51 C50 121.8(3) . . ?
C46 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C43 C52 C53 116.5(2) . . ?
C43 C52 C59 126.9(2) . . ?
C59 C52 C53 116.6(2) . . ?
C54 C53 C52 119.4(3) . . ?
C58 C53 C52 122.8(3) . . ?
C58 C53 C54 117.7(3) . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.6(4) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.3(4) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 C57 119.9(4) . . ?
C53 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
N5 C59 C52 125.3(2) . . ?
N5 C59 C60 109.2(2) . . ?
C52 C59 C60 125.6(3) . . ?
C59 C60 H60 126.3 . . ?
C61 C60 C59 107.3(3) . . ?
C61 C60 H60 126.3 . . ?
C60 C61 H61 126.3 . . ?
C60 C61 C62 107.4(2) . . ?
C62 C61 H61 126.3 . . ?
N5 C62 C45 125.7(2) . 2_656 ?
N5 C62 C61 108.8(2) . . ?
C45 C62 C61 125.5(2) 2_656 . ?
N7 C70 C71 109.1(2) . . ?
N7 C70 C85 125.5(2) . 2_567 ?
C85 C70 C71 125.3(2) 2_567 . ?
C70 C71 H71 126.4 . . ?
C72 C71 C70 107.2(2) . . ?
C72 C71 H71 126.4 . . ?
C71 C72 H72 126.1 . . ?
C71 C72 C73 107.8(2) . . ?
C73 C72 H72 126.1 . . ?
N7 C73 C72 108.7(2) . . ?
N7 C73 C74 125.7(2) . . ?
C74 C73 C72 125.6(2) . . ?
C73 C74 C75 116.2(2) . . ?
C73 C74 C81 126.4(2) . . ?
C81 C74 C75 117.4(2) . . ?
C76 C75 C74 120.9(2) . . ?
C76 C75 C80 117.8(3) . . ?
C80 C75 C74 121.3(3) . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.4(3) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.1(3) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.1(3) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(3) . . ?
C80 C79 H79 119.9 . . ?
C75 C80 C79 120.2(3) . . ?
C75 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
N6 C81 C74 125.3(2) . . ?
N6 C81 C82 109.1(2) . . ?
C74 C81 C82 125.6(2) . . ?
C81 C82 H82 126.2 . . ?
C83 C82 C81 107.6(2) . . ?
C83 C82 H82 126.2 . . ?
C82 C83 H83 126.3 . . ?
C82 C83 C84 107.4(3) . . ?
C84 C83 H83 126.3 . . ?
N6 C84 C83 108.8(2) . . ?
N6 C84 C85 125.5(2) . . ?
C85 C84 C83 125.7(2) . . ?
C70 C85 C86 116.6(2) 2_567 . ?
C84 C85 C70 126.0(2) . 2_567 ?
C84 C85 C86 117.4(2) . . ?
C87 C86 C85 121.4(3) . . ?
C91 C86 C85 120.5(3) . . ?
C91 C86 C87 118.1(3) . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.0(5) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 H88 120.3 . . ?
C89 C88 C87 119.3(5) . . ?
C89 C88 H88 120.3 . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.9(5) . . ?
C90 C89 H89 119.6 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(6) . . ?
C91 C90 H90 119.9 . . ?
C86 C91 C90 120.7(5) . . ?
C86 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C11 C12 N1 177.0(2) . . . . ?
Sb1 C11 C15 C14 -178.4(3) . . . . ?
Sb1 C21 C22 N2 -179.3(2) . . . . ?
Sb1 C21 C25 C24 177.1(2) . . . . ?
Sb1 C31 C32 N3 -178.7(3) . . . . ?
Sb1 C31 C35 C34 -180.0(4) . . . . ?
Mg1 N1 C12 C11 -177.5(2) . . . . ?
Mg1 N1 C13 C14 179.2(3) . . . . ?
Mg1 N4 C43 C42 174.17(16) . . . . ?
Mg1 N4 C43 C52 -4.0(3) . . . . ?
Mg1 N4 C44 C41 -174.10(17) . . . . ?
Mg1 N4 C44 C45 3.4(4) . . . . ?
Mg1 N5 C59 C52 -1.0(4) . . . . ?
Mg1 N5 C59 C60 178.94(17) . . . . ?
Mg1 N5 C62 C45 3.2(4) . . . 2_656 ?
Mg1 N5 C62 C61 -178.72(18) . . . . ?
Mg2 N2 C22 C21 -179.79(19) . . . . ?
Mg2 N2 C23 C24 179.8(2) . . . . ?
Mg2 N6 C81 C74 -2.7(4) . . . . ?
Mg2 N6 C81 C82 175.82(18) . . . . ?
Mg2 N6 C84 C83 -175.79(17) . . . . ?
Mg2 N6 C84 C85 2.9(4) . . . . ?
Mg2 N7 C70 C71 170.41(14) . . . . ?
Mg2 N7 C70 C85 -7.6(3) . . . 2_567 ?
Mg2 N7 C73 C72 -170.06(15) . . . . ?
Mg2 N7 C73 C74 9.0(3) . . . . ?
N1 C13 C14 C15 -1.7(7) . . . . ?
N2 C23 C24 C25 0.4(5) . . . . ?
N3 C33 C34 C35 0.6(9) . . . . ?
N4 C43 C52 C53 174.9(2) . . . . ?
N4 C43 C52 C59 -1.3(4) . . . . ?
N4 C44 C45 C46 177.4(2) . . . . ?
N4 C44 C45 C62 -2.6(4) . . . 2_656 ?
N5 C59 C60 C61 0.3(3) . . . . ?
N6 C81 C82 C83 -0.1(3) . . . . ?
N6 C84 C85 C70 -1.0(4) . . . 2_567 ?
N6 C84 C85 C86 179.2(2) . . . . ?
N7 C70 C71 C72 -1.0(3) . . . . ?
N7 C73 C74 C75 176.7(2) . . . . ?
N7 C73 C74 C81 -4.6(4) . . . . ?
C12 N1 C13 C14 0.4(6) . . . . ?
C12 C11 C15 C14 0.2(5) . . . . ?
C13 N1 C12 C11 1.3(4) . . . . ?
C13 C14 C15 C11 1.3(6) . . . . ?
C15 C11 C12 N1 -1.6(4) . . . . ?
C22 N2 C23 C24 -2.4(4) . . . . ?
C22 C21 C25 C24 -1.4(5) . . . . ?
C23 N2 C22 C21 2.6(4) . . . . ?
C23 C24 C25 C21 1.6(5) . . . . ?
C25 C21 C22 N2 -0.7(4) . . . . ?
C32 N3 C33 C34 0.6(8) . . . . ?
C32 C31 C35 C34 0.3(6) . . . . ?
C33 N3 C32 C31 -1.4(6) . . . . ?
C33 C34 C35 C31 -1.1(8) . . . . ?
C35 C31 C32 N3 1.0(6) . . . . ?
C41 C42 C43 N4 -0.6(3) . . . . ?
C41 C42 C43 C52 177.5(2) . . . . ?
C41 C44 C45 C46 -5.5(4) . . . . ?
C41 C44 C45 C62 174.5(3) . . . 2_656 ?
C42 C41 C44 N4 0.5(3) . . . . ?
C42 C41 C44 C45 -176.9(3) . . . . ?
C42 C43 C52 C53 -2.9(4) . . . . ?
C42 C43 C52 C59 -179.2(3) . . . . ?
C43 N4 C44 C41 -0.9(3) . . . . ?
C43 N4 C44 C45 176.6(2) . . . . ?
C43 C52 C53 C54 -101.8(3) . . . . ?
C43 C52 C53 C58 75.4(3) . . . . ?
C43 C52 C59 N5 4.0(4) . . . . ?
C43 C52 C59 C60 -175.8(3) . . . . ?
C44 N4 C43 C42 0.9(3) . . . . ?
C44 N4 C43 C52 -177.2(2) . . . . ?
C44 C41 C42 C43 0.0(3) . . . . ?
C44 C45 C46 C47 100.3(3) . . . . ?
C44 C45 C46 C51 -80.2(4) . . . . ?
C45 C46 C47 C48 179.9(3) . . . . ?
C45 C46 C51 C50 -179.5(4) . . . . ?
C46 C47 C48 C49 -0.6(6) . . . . ?
C47 C46 C51 C50 -0.1(6) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
C49 C50 C51 C46 -0.2(7) . . . . ?
C51 C46 C47 C48 0.5(5) . . . . ?
C52 C53 C54 C55 177.1(3) . . . . ?
C52 C53 C58 C57 -177.0(3) . . . . ?
C52 C59 C60 C61 -179.8(3) . . . . ?
C53 C52 C59 N5 -172.2(2) . . . . ?
C53 C52 C59 C60 7.9(4) . . . . ?
C53 C54 C55 C56 -1.0(6) . . . . ?
C54 C53 C58 C57 0.3(5) . . . . ?
C54 C55 C56 C57 2.2(7) . . . . ?
C55 C56 C57 C58 -2.2(6) . . . . ?
C56 C57 C58 C53 0.9(5) . . . . ?
C58 C53 C54 C55 -0.2(5) . . . . ?
C59 N5 C62 C45 -177.0(2) . . . 2_656 ?
C59 N5 C62 C61 1.1(3) . . . . ?
C59 C52 C53 C54 74.9(3) . . . . ?
C59 C52 C53 C58 -107.9(3) . . . . ?
C59 C60 C61 C62 0.4(3) . . . . ?
C60 C61 C62 N5 -0.9(3) . . . . ?
C60 C61 C62 C45 177.2(3) . . . 2_656 ?
C62 N5 C59 C52 179.3(2) . . . . ?
C62 N5 C59 C60 -0.8(3) . . . . ?
C62 C45 C46 C47 -79.7(3) 2_656 . . . ?
C62 C45 C46 C51 99.8(4) 2_656 . . . ?
C70 N7 C73 C72 -0.4(2) . . . . ?
C70 N7 C73 C74 178.6(2) . . . . ?
C70 C71 C72 C73 0.7(3) . . . . ?
C70 C85 C86 C87 111.3(3) 2_567 . . . ?
C70 C85 C86 C91 -69.5(4) 2_567 . . . ?
C71 C72 C73 N7 -0.2(3) . . . . ?
C71 C72 C73 C74 -179.2(2) . . . . ?
C72 C73 C74 C75 -4.5(3) . . . . ?
C72 C73 C74 C81 174.3(2) . . . . ?
C73 N7 C70 C71 0.9(2) . . . . ?
C73 N7 C70 C85 -177.2(2) . . . 2_567 ?
C73 C74 C75 C76 -83.2(3) . . . . ?
C73 C74 C75 C80 94.7(3) . . . . ?
C73 C74 C81 N6 1.2(4) . . . . ?
C73 C74 C81 C82 -177.1(3) . . . . ?
C74 C75 C76 C77 178.9(3) . . . . ?
C74 C75 C80 C79 -178.2(3) . . . . ?
C74 C81 C82 C83 178.4(3) . . . . ?
C75 C74 C81 N6 179.9(2) . . . . ?
C75 C74 C81 C82 1.7(4) . . . . ?
C75 C76 C77 C78 -1.0(6) . . . . ?
C76 C75 C80 C79 -0.3(5) . . . . ?
C76 C77 C78 C79 0.4(6) . . . . ?
C77 C78 C79 C80 0.3(6) . . . . ?
C78 C79 C80 C75 -0.4(6) . . . . ?
C80 C75 C76 C77 1.0(5) . . . . ?
C81 N6 C84 C83 -0.2(3) . . . . ?
C81 N6 C84 C85 178.5(2) . . . . ?
C81 C74 C75 C76 97.9(3) . . . . ?
C81 C74 C75 C80 -84.2(3) . . . . ?
C81 C82 C83 C84 0.0(3) . . . . ?
C82 C83 C84 N6 0.1(3) . . . . ?
C82 C83 C84 C85 -178.6(3) . . . . ?
C83 C84 C85 C70 177.5(2) . . . 2_567 ?
C83 C84 C85 C86 -2.3(4) . . . . ?
C84 N6 C81 C74 -178.3(2) . . . . ?
C84 N6 C81 C82 0.2(3) . . . . ?
C84 C85 C86 C87 -68.9(4) . . . . ?
C84 C85 C86 C91 110.3(4) . . . . ?
C85 C70 C71 C72 177.1(2) 2_567 . . . ?
C85 C86 C87 C88 -179.6(3) . . . . ?
C85 C86 C91 C90 -179.9(4) . . . . ?
C86 C87 C88 C89 -1.5(7) . . . . ?
C87 C86 C91 C90 -0.6(7) . . . . ?
C87 C88 C89 C90 1.4(10) . . . . ?
C88 C89 C90 C91 -0.9(11) . . . . ?
C89 C90 C91 C86 0.5(9) . . . . ?
C91 C86 C87 C88 1.1(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 206 electrons were found in a volume of 685 cubic angstroms in 1 void per unit cell. 
The crystallization solvent was CHCl3/hexane and this is consistent with the presence of roughly 4CHCl3 per unit cell  which account for 232 electrons per unit cell
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.348 0.500 0.500 684.5 205.5 '4 CHCl3'

_smtbx_masks_void_probe_radius   1.25
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_PMg
_database_code_depnum_ccdc_archive 'CCDC 2195704'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C162 H108 Mg3 N18 P2'
_chemical_formula_sum            'C162 H108 Mg3 N18 P2'
_chemical_formula_weight         2441.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.6368(12)
_cell_length_b                   20.6368(12)
_cell_length_c                   37.744(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13920.8(18)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1652
_cell_measurement_temperature    219.9(6)
_cell_measurement_theta_max      24.4360
_cell_measurement_theta_min      2.4250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1512
-28 6 -4 0.1601
28 -6 4 0.1601
0 0 1 0.1133
0 -1 5 0.1215
-1 0 5 0.1234
1 0 -5 0.0104
-5 5 1 0.2119
5 -5 -1 0.2119
1 1 0 0.1512

_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10431
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.728
_diffrn_reflns_theta_max         24.728
_diffrn_reflns_theta_min         1.569
_diffrn_ambient_temperature      219.9(6)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  79.00   1.00   50.00    --   12.51  77.00  30.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2824
_reflns_number_total             5282
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1077P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2074
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.666667 0.333333 0.65352(4) 0.0364(4) Uani 1 3 d S T P . .
Mg1 Mg 0.833333 0.666667 0.666667 0.0358(4) Uani 1 2 d S . P . .
N1 N 0.72675(14) 0.54759(14) 0.67747(7) 0.0372(7) Uani 1 1 d . . . . .
N2 N 0.89058(14) 0.62579(15) 0.69506(7) 0.0383(7) Uani 1 1 d . . . . .
N3 N 0.85530(14) 0.62785(14) 0.62025(6) 0.0368(7) Uani 1 1 d . . . . .
C1 C 0.66774(17) 0.41329(17) 0.67582(8) 0.0361(8) Uani 1 1 d . . . . .
C2 C 0.71869(18) 0.48451(17) 0.66442(8) 0.0348(7) Uani 1 1 d . . . . .
H2 H 0.750527 0.488530 0.645693 0.042 Uiso 1 1 calc R U . . .
C3 C 0.67977(19) 0.54032(19) 0.70375(9) 0.0472(9) Uani 1 1 d . . . . .
H3 H 0.683712 0.583865 0.713755 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6265(2) 0.4725(2) 0.71662(10) 0.0551(10) Uani 1 1 d . . . . .
H4 H 0.594010 0.469573 0.734812 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6210(2) 0.4078(2) 0.70240(9) 0.0490(9) Uani 1 1 d . . . . .
H5 H 0.585122 0.360566 0.711129 0.059 Uiso 1 1 calc R U . . .
C6 C 0.89643(18) 0.62497(18) 0.73131(8) 0.0385(8) Uani 1 1 d . . . . .
C7 C 0.9325(2) 0.5837(2) 0.74094(10) 0.0525(9) Uani 1 1 d . . . . .
H7 H 0.942527 0.574374 0.764085 0.063 Uiso 1 1 calc R U . . .
C8 C 0.9494(2) 0.56058(19) 0.71049(9) 0.0497(9) Uani 1 1 d . . . . .
H8 H 0.973975 0.532738 0.708550 0.060 Uiso 1 1 calc R U . . .
C9 C 0.92273(18) 0.58671(17) 0.68171(9) 0.0394(8) Uani 1 1 d . . . . .
C10 C 0.92583(19) 0.57176(17) 0.64575(9) 0.0432(9) Uani 1 1 d . . . . .
C11 C 0.9667(2) 0.5305(2) 0.63676(10) 0.0559(10) Uani 1 1 d . . . . .
C12 C 1.0397(3) 0.5602(4) 0.64043(18) 0.128(2) Uani 1 1 d . . . . .
H12 H 1.066898 0.609920 0.648511 0.153 Uiso 1 1 calc R U . . .
C13 C 1.0790(4) 0.5242(5) 0.6333(2) 0.159(3) Uani 1 1 d . . . . .
H13 H 1.131189 0.547815 0.636310 0.190 Uiso 1 1 calc R U . . .
C14 C 1.0379(6) 0.4517(6) 0.6217(2) 0.150(3) Uani 1 1 d . . . . .
H14 H 1.062493 0.425783 0.614769 0.180 Uiso 1 1 calc R U . . .
C15 C 0.9643(5) 0.4180(3) 0.62018(15) 0.106(2) Uani 1 1 d . . . . .
H15 H 0.936733 0.366882 0.614401 0.128 Uiso 1 1 calc R U . . .
C16 C 0.9275(3) 0.4564(2) 0.62689(11) 0.0795(14) Uani 1 1 d . . . . .
H16 H 0.875111 0.432020 0.624756 0.095 Uiso 1 1 calc R U . . .
C17 C 0.89520(19) 0.59143(18) 0.61733(9) 0.0416(8) Uani 1 1 d . . . . .
C18 C 0.9024(2) 0.5790(2) 0.58080(9) 0.0540(10) Uani 1 1 d . . . . .
H18 H 0.927672 0.555459 0.571511 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8670(2) 0.6066(2) 0.56215(10) 0.0612(11) Uani 1 1 d . . . . .
H19 H 0.862107 0.605496 0.537359 0.073 Uiso 1 1 calc R U . . .
C20 C 0.83739(19) 0.63856(19) 0.58687(8) 0.0427(8) Uani 1 1 d . . . . .
C21 C 0.79890(19) 0.67653(19) 0.57805(8) 0.0439(9) Uani 1 1 d . . . . .
C22 C 0.7876(2) 0.6851(2) 0.53946(9) 0.0529(10) Uani 1 1 d . . . . .
C23 C 0.8486(3) 0.7314(3) 0.51830(10) 0.0771(14) Uani 1 1 d . . . . .
H23 H 0.897433 0.753823 0.527500 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8366(4) 0.7441(3) 0.48338(13) 0.1026(18) Uani 1 1 d . . . . .
H24 H 0.877042 0.778847 0.469570 0.123 Uiso 1 1 calc R U . . .
C25 C 0.7676(4) 0.7070(4) 0.46919(13) 0.110(2) Uani 1 1 d . . . . .
H25 H 0.760773 0.713938 0.445150 0.132 Uiso 1 1 calc R U . . .
C26 C 0.7080(3) 0.6600(3) 0.48916(12) 0.1009(18) Uani 1 1 d . . . . .
H26 H 0.659990 0.634150 0.479031 0.121 Uiso 1 1 calc R U . . .
C27 C 0.7182(3) 0.6500(3) 0.52486(10) 0.0802(14) Uani 1 1 d . . . . .
H27 H 0.676542 0.618687 0.538955 0.096 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
P1 C1 1.843(3) 3_665 ?
P1 C1 1.843(3) . ?
P1 C1 1.843(3) 2_655 ?
Mg1 N1 2.374(3) . ?
Mg1 N1 2.374(3) 13_666 ?
Mg1 N2 2.062(2) . ?
Mg1 N2 2.062(2) 13_666 ?
Mg1 N3 2.069(2) 13_666 ?
Mg1 N3 2.069(2) . ?
N1 C2 1.322(4) . ?
N1 C3 1.342(4) . ?
N2 C6 1.374(4) . ?
N2 C9 1.371(4) . ?
N3 C17 1.369(4) . ?
N3 C20 1.362(4) . ?
C1 C2 1.380(4) . ?
C1 C5 1.357(4) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.390(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.429(5) . ?
C6 C21 1.410(5) 13_666 ?
C7 H7 0.9400 . ?
C7 C8 1.356(5) . ?
C8 H8 0.9400 . ?
C8 C9 1.439(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.505(5) . ?
C10 C17 1.404(5) . ?
C11 C12 1.320(6) . ?
C11 C16 1.377(5) . ?
C12 H12 0.9400 . ?
C12 C13 1.375(8) . ?
C13 H13 0.9400 . ?
C13 C14 1.371(10) . ?
C14 H14 0.9400 . ?
C14 C15 1.319(10) . ?
C15 H15 0.9400 . ?
C15 C16 1.368(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.424(5) . ?
C18 H18 0.9400 . ?
C18 C19 1.331(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.442(5) . ?
C20 C21 1.406(5) . ?
C21 C22 1.500(5) . ?
C22 C23 1.390(5) . ?
C22 C27 1.358(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.390(6) . ?
C24 H24 0.9400 . ?
C24 C25 1.346(7) . ?
C25 H25 0.9400 . ?
C25 C26 1.353(7) . ?
C26 H26 0.9400 . ?
C26 C27 1.395(6) . ?
C27 H27 0.9400 . ?

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 P1 C1 100.77(13) 3_665 2_655 ?
C1 P1 C1 100.77(13) 3_665 . ?
C1 P1 C1 100.77(13) 2_655 . ?
N1 Mg1 N1 180.0 13_666 . ?
N2 Mg1 N1 84.90(10) 13_666 13_666 ?
N2 Mg1 N1 95.10(10) . 13_666 ?
N2 Mg1 N1 95.10(10) 13_666 . ?
N2 Mg1 N1 84.90(10) . . ?
N2 Mg1 N2 180.00(10) 13_666 . ?
N2 Mg1 N3 89.98(10) 13_666 . ?
N2 Mg1 N3 89.97(10) . 13_666 ?
N2 Mg1 N3 90.02(10) 13_666 13_666 ?
N2 Mg1 N3 90.02(10) . . ?
N3 Mg1 N1 89.21(9) 13_666 . ?
N3 Mg1 N1 90.78(9) 13_666 13_666 ?
N3 Mg1 N1 89.22(9) . 13_666 ?
N3 Mg1 N1 90.79(9) . . ?
N3 Mg1 N3 180.0 13_666 . ?
C2 N1 Mg1 123.4(2) . . ?
C2 N1 C3 115.9(3) . . ?
C3 N1 Mg1 119.1(2) . . ?
C6 N2 Mg1 126.5(2) . . ?
C9 N2 Mg1 126.5(2) . . ?
C9 N2 C6 106.7(3) . . ?
C17 N3 Mg1 126.1(2) . . ?
C20 N3 Mg1 126.2(2) . . ?
C20 N3 C17 107.5(3) . . ?
C2 C1 P1 118.2(2) . . ?
C5 C1 P1 125.0(3) . . ?
C5 C1 C2 116.8(3) . . ?
N1 C2 C1 125.9(3) . . ?
N1 C2 H2 117.1 . . ?
C1 C2 H2 117.1 . . ?
N1 C3 H3 118.5 . . ?
N1 C3 C4 122.9(3) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C1 C5 C4 119.4(3) . . ?
C1 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N2 C6 C7 109.6(3) . . ?
N2 C6 C21 125.0(3) . 13_666 ?
C21 C6 C7 125.4(3) 13_666 . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 126.5 . . ?
C7 C8 C9 107.1(3) . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 109.4(3) . . ?
N2 C9 C10 125.1(3) . . ?
C10 C9 C8 125.5(3) . . ?
C9 C10 C11 116.3(3) . . ?
C9 C10 C17 126.9(3) . . ?
C17 C10 C11 116.8(3) . . ?
C12 C11 C10 123.1(4) . . ?
C12 C11 C16 116.4(4) . . ?
C16 C11 C10 120.3(4) . . ?
C11 C12 H12 117.5 . . ?
C11 C12 C13 125.1(6) . . ?
C13 C12 H12 117.5 . . ?
C12 C13 H13 121.9 . . ?
C14 C13 C12 116.2(7) . . ?
C14 C13 H13 121.9 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
N3 C17 C10 125.4(3) . . ?
N3 C17 C18 108.8(3) . . ?
C10 C17 C18 125.8(3) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 C17 107.8(3) . . ?
C19 C18 H18 126.1 . . ?
C18 C19 H19 126.2 . . ?
C18 C19 C20 107.6(3) . . ?
C20 C19 H19 126.2 . . ?
N3 C20 C19 108.3(3) . . ?
N3 C20 C21 125.7(3) . . ?
C21 C20 C19 126.0(3) . . ?
C6 C21 C22 116.2(3) 13_666 . ?
C20 C21 C6 126.4(3) . 13_666 ?
C20 C21 C22 117.4(3) . . ?
C23 C22 C21 119.9(4) . . ?
C27 C22 C21 121.1(4) . . ?
C27 C22 C23 119.0(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(5) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.7(5) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 N1 180.0(2) . . . . ?
P1 C1 C5 C4 -178.8(3) . . . . ?
Mg1 N1 C2 C1 164.3(2) . . . . ?
Mg1 N1 C3 C4 -166.1(3) . . . . ?
Mg1 N2 C6 C7 172.7(2) . . . . ?
Mg1 N2 C6 C21 -4.4(5) . . . 13_666 ?
Mg1 N2 C9 C8 -173.2(2) . . . . ?
Mg1 N2 C9 C10 4.1(4) . . . . ?
Mg1 N3 C17 C10 2.5(5) . . . . ?
Mg1 N3 C17 C18 -175.7(2) . . . . ?
Mg1 N3 C20 C19 176.3(2) . . . . ?
Mg1 N3 C20 C21 -1.7(5) . . . . ?
N1 C3 C4 C5 1.0(6) . . . . ?
N2 C6 C7 C8 0.9(4) . . . . ?
N2 C9 C10 C11 177.5(3) . . . . ?
N2 C9 C10 C17 -2.2(5) . . . . ?
N3 C17 C18 C19 -0.6(4) . . . . ?
N3 C20 C21 C6 -1.9(6) . . . 13_666 ?
N3 C20 C21 C22 177.4(3) . . . . ?
C1 P1 C1 C2 -176.0(2) 2_655 . . . ?
C1 P1 C1 C2 80.7(3) 3_665 . . . ?
C1 P1 C1 C5 2.6(3) 2_655 . . . ?
C1 P1 C1 C5 -100.7(2) 3_665 . . . ?
C2 N1 C3 C4 0.0(5) . . . . ?
C2 C1 C5 C4 -0.1(5) . . . . ?
C3 N1 C2 C1 -1.1(5) . . . . ?
C3 C4 C5 C1 -0.9(6) . . . . ?
C5 C1 C2 N1 1.2(5) . . . . ?
C6 N2 C9 C8 0.1(4) . . . . ?
C6 N2 C9 C10 177.3(3) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C6 C21 C22 C23 110.8(4) 13_666 . . . ?
C6 C21 C22 C27 -67.4(5) 13_666 . . . ?
C7 C8 C9 N2 0.5(4) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C8 C9 C10 C11 -5.6(5) . . . . ?
C8 C9 C10 C17 174.7(3) . . . . ?
C9 N2 C6 C7 -0.6(4) . . . . ?
C9 N2 C6 C21 -177.6(3) . . . 13_666 ?
C9 C10 C11 C12 -68.2(6) . . . . ?
C9 C10 C11 C16 106.3(4) . . . . ?
C9 C10 C17 N3 -1.4(6) . . . . ?
C9 C10 C17 C18 176.6(3) . . . . ?
C10 C11 C12 C13 178.4(6) . . . . ?
C10 C11 C16 C15 -177.2(4) . . . . ?
C10 C17 C18 C19 -178.8(4) . . . . ?
C11 C10 C17 N3 178.9(3) . . . . ?
C11 C10 C17 C18 -3.2(5) . . . . ?
C11 C12 C13 C14 -0.2(12) . . . . ?
C12 C11 C16 C15 -2.3(7) . . . . ?
C12 C13 C14 C15 -4.9(13) . . . . ?
C13 C14 C15 C16 6.3(12) . . . . ?
C14 C15 C16 C11 -2.5(9) . . . . ?
C16 C11 C12 C13 3.7(10) . . . . ?
C17 N3 C20 C19 0.6(4) . . . . ?
C17 N3 C20 C21 -177.4(3) . . . . ?
C17 C10 C11 C12 111.5(5) . . . . ?
C17 C10 C11 C16 -74.0(5) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 N3 -1.0(4) . . . . ?
C18 C19 C20 C21 177.0(4) . . . . ?
C19 C20 C21 C6 -179.5(3) . . . 13_666 ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 N3 C17 C10 178.2(3) . . . . ?
C20 N3 C17 C18 0.0(4) . . . . ?
C20 C21 C22 C23 -68.6(5) . . . . ?
C20 C21 C22 C27 113.3(4) . . . . ?
C21 C6 C7 C8 178.0(3) 13_666 . . . ?
C21 C22 C23 C24 -174.3(4) . . . . ?
C21 C22 C27 C26 178.3(4) . . . . ?
C22 C23 C24 C25 -5.9(8) . . . . ?
C23 C22 C27 C26 0.1(7) . . . . ?
C23 C24 C25 C26 3.8(10) . . . . ?
C24 C25 C26 C27 0.3(10) . . . . ?
C25 C26 C27 C22 -2.2(9) . . . . ?
C27 C22 C23 C24 3.9(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1214 electrons were  found in a volume of 6206 cubic angstroms in 2 voids per unit cell. 
The crystallization solvent was CHCl3/hexane, and this is consistent with the presence of roughly 7 CHCl3 per formula unit (i.e . roughly 21 CHCl3 per unit cell) which account for 1218 electrons per unit cell. 
The crystals were observed to lose solvent very quickly during the preparation of the sample, and therefore the exact amount of CHCl3 is expected to vary among crystals due to partial loss of CHCl3
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.095 -0.032 -0.506 5422.9 851.1 '15 CHCl3'
2 0.000 0.000 0.500 260.8 120.7 '2 CHCl3'
3 0.333 0.667 0.167 260.8 120.7 '2 CHCl3'
4 0.667 0.333 0.833 260.8 120.7 '2 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_3Zn
_database_code_depnum_ccdc_archive 'CCDC 2195702'
loop_
_audit_author_name
_audit_author_address
'Raul Garcia-Rodriguez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_3Zn                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17 Note
RESPONSE: The unit cell is relatively large, and these low angle reflections
 are probably missing due to the beamstop and/or were overflows.
;
# end Validation Reply Form
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C147 H96 Cl2 N15 Sb Zn3, 3(C H Cl3)'
_chemical_formula_sum            'C150 H99 Cl11 N15 Sb Zn3'
_chemical_formula_weight         2819.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5059(4)
_cell_length_b                   16.2547(4)
_cell_length_c                   30.3809(8)
_cell_angle_alpha                95.529(2)
_cell_angle_beta                 93.028(2)
_cell_angle_gamma                90.230(2)
_cell_volume                     6629.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14861
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      24.9920
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -5 0.1533
0 0 1 0.1652
-1 -2 5 0.1533
0 1 0 0.1173
-5 1 -1 0.2180
5 -1 2 0.1503
0 0 -1 0.1823
0 -1 0 0.1173

_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.235
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53489
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  18.00   1.00   12.50    --  -10.48 -99.00   0.00   26
  2  ω    -77.00  13.00   1.00   12.50    --  -10.48 -57.00-120.00   90
  3  ω      1.00  30.00   1.00   12.50    --  -10.48 -99.00  30.00   29
  4  ω    -39.00  62.00   1.00   12.50    --  -10.48  57.00  30.00  101
  5  ω    -20.00   5.00   1.00   12.50    --  -10.48 -99.00-180.00   25
  6  ω     38.00  64.00   1.00   12.50    --   12.36 178.00 -90.00   26
  7  ω     38.00  92.00   1.00   12.50    --   12.36 178.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17340
_reflns_number_total             23428
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         23428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+9.9677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          'olex2 solvent mask'
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S), C3S(H3S)
1.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C15(H15), C21(H21), C23(H23), C24(H24),
 C25(H25), C31(H31), C33(H33), C34(H34), C35(H35), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C61(H61), C62(H62), C67(H67), C68(H68), C69(H69), C70(H70),
  C71(H71), C73(H73), C74(H74), C78(H78), C79(H79), C80(H80), C81(H81),
 C82(H82), C84(H84), C85(H85), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93),
  C95(H95), C96(H96), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104), C106(H106), C107(H107), C111(H111), C112(H112), C113(H113),
 C114(H114), C115(H115), C117(H117), C118(H118), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C128(H128), C129(H129), C133(H133),
 C134(H134), C135(H135), C136(H136), C137(H137), C139(H139), C140(H140),
 C144(H144), C145(H145), C146(H146), C147(H147), C148(H148), C150(H150),
 C151(H151), C156(H156), C157(H157), C158(H158), C159(H159), C160(H160),
 C162(H162), C163(H163), C167(H167), C168(H168), C169(H169), C170(H170),
 C171(H171), C173(H173), C174(H174)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.65257(2) 0.41432(2) 0.26464(2) 0.02614(9) Uani 1 1 d . . . . .
Zn1 Zn 0.38763(4) 0.61719(3) 0.15310(2) 0.02610(12) Uani 1 1 d . . . . .
Zn2 Zn 0.63641(4) 0.38669(3) 0.46329(2) 0.03434(14) Uani 1 1 d . . . . .
Zn3 Zn 0.85097(4) 0.13769(3) 0.15025(2) 0.02651(12) Uani 1 1 d . . . . .
Cl1 Cl 0.70593(9) 0.55942(7) 0.26563(4) 0.0363(3) Uani 1 1 d . . . . .
Cl2 Cl 0.59250(9) 0.27607(7) 0.27243(4) 0.0356(3) Uani 1 1 d . . . . .
N1 N 0.8050(3) 0.2667(2) 0.16272(12) 0.0324(9) Uani 1 1 d . . . . .
N2 N 0.7249(3) 0.3924(2) 0.40381(12) 0.0338(9) Uani 1 1 d . . . . .
N3 N 0.4025(3) 0.5371(2) 0.20651(12) 0.0307(8) Uani 1 1 d . . . . .
N4 N 0.7679(3) 0.0921(2) 0.09429(11) 0.0279(8) Uani 1 1 d . . . . .
N5 N 0.9661(3) 0.1591(2) 0.11082(11) 0.0262(8) Uani 1 1 d . . . . .
N6 N 0.9517(3) 0.1493(2) 0.20467(11) 0.0299(8) Uani 1 1 d . . . . .
N7 N 0.7502(3) 0.0867(2) 0.18825(11) 0.0288(8) Uani 1 1 d . . . . .
N8 N 0.5047(3) 0.3936(2) 0.42661(12) 0.0337(9) Uani 1 1 d . . . . .
N9 N 0.6382(3) 0.5137(2) 0.47528(12) 0.0356(9) Uani 1 1 d . . . . .
N10 N 0.7504(3) 0.3813(2) 0.51067(12) 0.0371(9) Uani 1 1 d . . . . .
N11 N 0.6122(3) 0.2624(2) 0.46477(12) 0.0354(9) Uani 1 1 d . . . . .
N12 N 0.3465(3) 0.5244(2) 0.10417(11) 0.0268(8) Uani 1 1 d . . . . .
N13 N 0.5323(3) 0.6080(2) 0.13448(11) 0.0277(8) Uani 1 1 d . . . . .
N14 N 0.4252(3) 0.7281(2) 0.18849(12) 0.0286(8) Uani 1 1 d . . . . .
N15 N 0.2398(3) 0.6467(2) 0.15654(11) 0.0273(8) Uani 1 1 d . . . . .
C11 C 0.7516(3) 0.2937(3) 0.19706(14) 0.0293(10) Uani 1 1 d . . . . .
H11 H 0.722604 0.254048 0.213624 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7368(3) 0.3765(3) 0.20945(13) 0.0284(10) Uani 1 1 d . . . . .
C13 C 0.7793(4) 0.4347(3) 0.18595(17) 0.0522(15) Uani 1 1 d . . . . .
H13 H 0.769517 0.492033 0.193589 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8362(5) 0.4077(3) 0.1511(2) 0.068(2) Uani 1 1 d . . . . .
H14 H 0.867583 0.446290 0.134645 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8469(4) 0.3240(3) 0.14042(17) 0.0513(15) Uani 1 1 d . . . . .
H15 H 0.885601 0.305943 0.116178 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6806(3) 0.3906(3) 0.36326(14) 0.0302(10) Uani 1 1 d . . . . .
H21 H 0.613692 0.371874 0.359051 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7273(3) 0.4145(3) 0.32753(14) 0.0306(10) Uani 1 1 d . . . . .
C23 C 0.8245(4) 0.4412(4) 0.33334(17) 0.0498(14) Uani 1 1 d . . . . .
H23 H 0.857869 0.460207 0.309453 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8722(4) 0.4398(4) 0.37432(18) 0.0589(16) Uani 1 1 d . . . . .
H24 H 0.940328 0.454560 0.378965 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8186(4) 0.4163(3) 0.40862(16) 0.0448(13) Uani 1 1 d . . . . .
H25 H 0.850966 0.417331 0.437197 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4922(3) 0.5120(3) 0.21988(14) 0.0294(10) Uani 1 1 d . . . . .
H31 H 0.548797 0.535889 0.208610 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5068(3) 0.4527(3) 0.24944(14) 0.0293(10) Uani 1 1 d . . . . .
C33 C 0.4254(4) 0.4171(3) 0.26557(16) 0.0444(13) Uani 1 1 d . . . . .
H33 H 0.432752 0.374160 0.284566 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3329(4) 0.4455(4) 0.25341(19) 0.0583(16) Uani 1 1 d . . . . .
H34 H 0.275300 0.424434 0.265245 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3247(4) 0.5047(3) 0.22391(17) 0.0470(13) Uani 1 1 d . . . . .
H35 H 0.260443 0.523301 0.215605 0.056 Uiso 1 1 calc R U . . .
C41 C 0.9622(3) 0.1520(2) 0.06516(14) 0.0279(10) Uani 1 1 d . . . . .
C42 C 0.8809(3) 0.1239(2) 0.03706(13) 0.0267(9) Uani 1 1 d . . . . .
C43 C 0.8953(3) 0.1219(3) -0.01174(14) 0.0289(10) Uani 1 1 d . . . . .
C44 C 0.9134(4) 0.0484(3) -0.03642(15) 0.0388(12) Uani 1 1 d . . . . .
H44 H 0.912192 -0.001915 -0.022882 0.047 Uiso 1 1 calc R U . . .
C45 C 0.9333(4) 0.0469(4) -0.08053(16) 0.0479(14) Uani 1 1 d . . . . .
H45 H 0.945527 -0.004242 -0.097131 0.057 Uiso 1 1 calc R U . . .
C46 C 0.9357(4) 0.1191(3) -0.10065(15) 0.0432(13) Uani 1 1 d . . . . .
H46 H 0.951459 0.118201 -0.130805 0.052 Uiso 1 1 calc R U . . .
C47 C 0.9153(4) 0.1918(3) -0.07705(16) 0.0516(15) Uani 1 1 d . . . . .
H47 H 0.914619 0.241585 -0.091039 0.062 Uiso 1 1 calc R U . . .
C48 C 0.8956(4) 0.1936(3) -0.03269(16) 0.0439(13) Uani 1 1 d . . . . .
H48 H 0.882129 0.244911 -0.016468 0.053 Uiso 1 1 calc R U . . .
C49 C 0.7912(3) 0.0949(2) 0.05083(14) 0.0276(10) Uani 1 1 d . . . . .
C50 C 0.7089(3) 0.0637(3) 0.02216(14) 0.0311(10) Uani 1 1 d . . . . .
H50 H 0.705966 0.059133 -0.009295 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6373(3) 0.0423(3) 0.04758(14) 0.0328(10) Uani 1 1 d . . . . .
H51 H 0.574086 0.019823 0.037554 0.039 Uiso 1 1 calc R U . . .
C52 C 0.6735(3) 0.0595(3) 0.09308(14) 0.0284(10) Uani 1 1 d . . . . .
C53 C 0.6219(3) 0.0431(3) 0.13012(14) 0.0312(10) Uani 1 1 d . . . . .
C54 C 0.5199(3) 0.0058(3) 0.12133(14) 0.0324(10) Uani 1 1 d . . . . .
C55 C 0.4390(4) 0.0526(3) 0.11133(19) 0.0514(14) Uani 1 1 d . . . . .
H55 H 0.447131 0.110493 0.110270 0.062 Uiso 1 1 calc R U . . .
C56 C 0.3453(4) 0.0170(4) 0.1027(2) 0.0594(16) Uani 1 1 d . . . . .
H56 H 0.290218 0.050327 0.095617 0.071 Uiso 1 1 calc R U . . .
C57 C 0.3328(4) -0.0653(4) 0.10447(17) 0.0531(15) Uani 1 1 d . . . . .
H57 H 0.268692 -0.089402 0.098598 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4107(4) -0.1134(4) 0.1145(2) 0.0570(15) Uani 1 1 d . . . . .
H58 H 0.401021 -0.171160 0.115363 0.068 Uiso 1 1 calc R U . . .
C59 C 0.5051(4) -0.0786(3) 0.12362(19) 0.0500(14) Uani 1 1 d . . . . .
H59 H 0.559289 -0.112471 0.131368 0.060 Uiso 1 1 calc R U . . .
C61 C 0.6060(4) 0.0356(3) 0.21177(15) 0.0372(11) Uani 1 1 d . . . . .
H61 H 0.540462 0.013897 0.211142 0.045 Uiso 1 1 calc R U . . .
C62 C 0.6664(4) 0.0538(3) 0.24810(15) 0.0366(11) Uani 1 1 d . . . . .
H62 H 0.651800 0.046954 0.277786 0.044 Uiso 1 1 calc R U . . .
C63 C 0.7574(4) 0.0856(3) 0.23339(14) 0.0307(10) Uani 1 1 d . . . . .
C64 C 0.8391(4) 0.1134(3) 0.26132(14) 0.0311(10) Uani 1 1 d . . . . .
C65 C 0.8307(3) 0.1070(3) 0.30994(14) 0.0321(10) Uani 1 1 d . . . . .
C67 C 0.7979(4) 0.1717(3) 0.33785(15) 0.0454(13) Uani 1 1 d . . . . .
H67 H 0.780180 0.222306 0.326360 0.054 Uiso 1 1 calc R U . . .
C68 C 0.7905(5) 0.1638(4) 0.38266(17) 0.0534(15) Uani 1 1 d . . . . .
H68 H 0.767369 0.208871 0.401550 0.064 Uiso 1 1 calc R U . . .
C69 C 0.8161(4) 0.0919(4) 0.39972(16) 0.0510(14) Uani 1 1 d . . . . .
H69 H 0.811405 0.087039 0.430457 0.061 Uiso 1 1 calc R U . . .
C70 C 0.8485(5) 0.0268(4) 0.37259(18) 0.0601(17) Uani 1 1 d . . . . .
H70 H 0.866790 -0.023280 0.384420 0.072 Uiso 1 1 calc R U . . .
C71 C 0.8548(4) 0.0341(3) 0.32761(16) 0.0470(14) Uani 1 1 d . . . . .
H71 H 0.875912 -0.011730 0.308754 0.056 Uiso 1 1 calc R U . . .
C72 C 0.9281(3) 0.1443(3) 0.24780(14) 0.0307(10) Uani 1 1 d . . . . .
C73 C 1.0100(4) 0.1753(3) 0.27666(15) 0.0354(11) Uani 1 1 d . . . . .
H73 H 1.013186 0.178355 0.308091 0.042 Uiso 1 1 calc R U . . .
C74 C 1.0813(4) 0.1992(3) 0.25148(15) 0.0378(11) Uani 1 1 d . . . . .
H74 H 1.143697 0.222817 0.261730 0.045 Uiso 1 1 calc R U . . .
C75 C 1.0457(3) 0.1823(3) 0.20601(14) 0.0301(10) Uani 1 1 d . . . . .
C76 C 1.0985(3) 0.1966(3) 0.16865(15) 0.0320(10) Uani 1 1 d . . . . .
C77 C 1.2047(4) 0.2241(3) 0.17567(15) 0.0354(11) Uani 1 1 d . . . . .
C78 C 1.2744(4) 0.1759(3) 0.19614(17) 0.0440(12) Uani 1 1 d . . . . .
H78 H 1.253394 0.127807 0.208617 0.053 Uiso 1 1 calc R U . . .
C79 C 1.3751(4) 0.1971(4) 0.19869(18) 0.0524(14) Uani 1 1 d . . . . .
H79 H 1.421931 0.163819 0.213084 0.063 Uiso 1 1 calc R U . . .
C80 C 1.4060(4) 0.2658(4) 0.18040(19) 0.0589(16) Uani 1 1 d . . . . .
H80 H 1.474715 0.278973 0.181093 0.071 Uiso 1 1 calc R U . . .
C81 C 1.3377(5) 0.3160(4) 0.16091(19) 0.0604(17) Uani 1 1 d . . . . .
H81 H 1.359388 0.364148 0.148644 0.073 Uiso 1 1 calc R U . . .
C82 C 1.2375(4) 0.2961(3) 0.15928(17) 0.0500(14) Uani 1 1 d . . . . .
H82 H 1.190702 0.331920 0.146851 0.060 Uiso 1 1 calc R U . . .
C83 C 1.0615(3) 0.1834(3) 0.12443(14) 0.0289(10) Uani 1 1 d . . . . .
C84 C 1.1181(4) 0.1912(3) 0.08643(15) 0.0361(11) Uani 1 1 d . . . . .
H84 H 1.186024 0.206686 0.086768 0.043 Uiso 1 1 calc R U . . .
C85 C 1.0579(4) 0.1726(3) 0.05037(15) 0.0336(11) Uani 1 1 d . . . . .
H85 H 1.075137 0.172928 0.020476 0.040 Uiso 1 1 calc R U . . .
C86 C 0.7903(4) 0.3112(3) 0.52603(15) 0.0399(12) Uani 1 1 d . . . . .
C87 C 0.7530(4) 0.2313(3) 0.51610(15) 0.0393(12) Uani 1 1 d . . . . .
C88 C 0.8028(4) 0.1631(3) 0.53830(16) 0.0478(13) Uani 1 1 d . . . . .
C89 C 0.7553(5) 0.1266(4) 0.57107(19) 0.0656(18) Uani 1 1 d . . . . .
H89 H 0.691122 0.144338 0.579002 0.079 Uiso 1 1 calc R U . . .
C90 C 0.8020(6) 0.0638(5) 0.5922(2) 0.085(2) Uani 1 1 d . . . . .
H90 H 0.769556 0.038990 0.614641 0.103 Uiso 1 1 calc R U . . .
C91 C 0.8937(6) 0.0378(5) 0.5811(2) 0.082(2) Uani 1 1 d . . . . .
H91 H 0.924789 -0.004979 0.595825 0.098 Uiso 1 1 calc R U . . .
C92 C 0.9417(5) 0.0726(4) 0.5488(2) 0.0716(19) Uani 1 1 d . . . . .
H92 H 1.005753 0.054178 0.541047 0.086 Uiso 1 1 calc R U . . .
C93 C 0.8954(5) 0.1356(4) 0.52724(18) 0.0568(15) Uani 1 1 d . . . . .
H93 H 0.928281 0.159642 0.504688 0.068 Uiso 1 1 calc R U . . .
C94 C 0.6686(4) 0.2092(3) 0.48835(15) 0.0409(12) Uani 1 1 d . . . . .
C95 C 0.6311(4) 0.1266(3) 0.47776(18) 0.0484(13) Uani 1 1 d . . . . .
H95 H 0.655613 0.078318 0.489790 0.058 Uiso 1 1 calc R U . . .
C96 C 0.5546(4) 0.1300(3) 0.44753(18) 0.0502(14) Uani 1 1 d . . . . .
H96 H 0.515565 0.084622 0.434187 0.060 Uiso 1 1 calc R U . . .
C97 C 0.5434(4) 0.2149(3) 0.43936(15) 0.0376(11) Uani 1 1 d . . . . .
C98 C 0.4739(4) 0.2437(3) 0.40888(15) 0.0389(12) Uani 1 1 d . . . . .
C99 C 0.4172(4) 0.1822(3) 0.37717(18) 0.0462(13) Uani 1 1 d . . . . .
C100 C 0.3167(5) 0.1721(4) 0.3778(2) 0.0590(16) Uani 1 1 d . . . . .
H100 H 0.280605 0.201467 0.400144 0.071 Uiso 1 1 calc R U . . .
C101 C 0.2669(5) 0.1172(4) 0.3445(3) 0.0697(19) Uani 1 1 d . . . . .
H101 H 0.197247 0.109230 0.344759 0.084 Uiso 1 1 calc R U . . .
C102 C 0.3187(6) 0.0762(5) 0.3126(2) 0.081(2) Uani 1 1 d . . . . .
H102 H 0.284949 0.040432 0.290117 0.098 Uiso 1 1 calc R U . . .
C103 C 0.4174(6) 0.0855(5) 0.3124(2) 0.083(2) Uani 1 1 d . . . . .
H103 H 0.453004 0.055240 0.290136 0.099 Uiso 1 1 calc R U . . .
C104 C 0.4678(5) 0.1385(4) 0.34412(19) 0.0597(16) Uani 1 1 d . . . . .
H104 H 0.537570 0.145161 0.343304 0.072 Uiso 1 1 calc R U . . .
C105 C 0.4555(4) 0.3275(3) 0.40369(15) 0.0362(11) Uani 1 1 d . . . . .
C106 C 0.3890(4) 0.3570(3) 0.37039(16) 0.0430(12) Uani 1 1 d . . . . .
H106 H 0.346250 0.324163 0.349862 0.052 Uiso 1 1 calc R U . . .
C107 C 0.3983(4) 0.4397(3) 0.37362(17) 0.0431(12) Uani 1 1 d . . . . .
H107 H 0.362784 0.476072 0.356003 0.052 Uiso 1 1 calc R U . . .
C108 C 0.4716(4) 0.4630(3) 0.40849(14) 0.0346(11) Uani 1 1 d . . . . .
C109 C 0.5072(4) 0.5432(3) 0.41982(15) 0.0358(11) Uani 1 1 d . . . . .
C110 C 0.4689(4) 0.6060(3) 0.39042(15) 0.0383(12) Uani 1 1 d . . . . .
C111 C 0.5234(4) 0.6241(3) 0.35500(18) 0.0501(14) Uani 1 1 d . . . . .
H111 H 0.588113 0.602203 0.352144 0.060 Uiso 1 1 calc R U . . .
C112 C 0.4851(5) 0.6733(4) 0.32402(19) 0.0598(16) Uani 1 1 d . . . . .
H112 H 0.522980 0.684011 0.299693 0.072 Uiso 1 1 calc R U . . .
C113 C 0.3936(5) 0.7067(4) 0.32785(19) 0.0599(16) Uani 1 1 d . . . . .
H113 H 0.368058 0.741460 0.306618 0.072 Uiso 1 1 calc R U . . .
C114 C 0.3383(5) 0.6900(4) 0.3624(2) 0.0666(18) Uani 1 1 d . . . . .
H114 H 0.273986 0.712717 0.365022 0.080 Uiso 1 1 calc R U . . .
C115 C 0.3764(5) 0.6398(4) 0.39367(19) 0.0617(17) Uani 1 1 d . . . . .
H115 H 0.337651 0.628660 0.417661 0.074 Uiso 1 1 calc R U . . .
C116 C 0.5808(4) 0.5669(3) 0.45273(15) 0.0389(12) Uani 1 1 d . . . . .
C117 C 0.6100(4) 0.6495(3) 0.46731(17) 0.0459(13) Uani 1 1 d . . . . .
H117 H 0.581451 0.698156 0.457306 0.055 Uiso 1 1 calc R U . . .
C118 C 0.6852(4) 0.6466(3) 0.49772(17) 0.0493(14) Uani 1 1 d . . . . .
H118 H 0.718827 0.692461 0.513718 0.059 Uiso 1 1 calc R U . . .
C119 C 0.7053(4) 0.5607(3) 0.50151(15) 0.0394(12) Uani 1 1 d . . . . .
C120 C 0.7845(4) 0.5305(3) 0.52725(16) 0.0427(12) Uani 1 1 d . . . . .
C121 C 0.8522(4) 0.5943(3) 0.55191(17) 0.0461(13) Uani 1 1 d . . . . .
C122 C 0.9225(5) 0.6350(4) 0.5298(2) 0.0640(17) Uani 1 1 d . . . . .
H122 H 0.929656 0.620381 0.499091 0.077 Uiso 1 1 calc R U . . .
C123 C 0.9818(5) 0.6964(4) 0.5521(2) 0.074(2) Uani 1 1 d . . . . .
H123 H 1.029288 0.723966 0.536632 0.089 Uiso 1 1 calc R U . . .
C124 C 0.9725(5) 0.7178(4) 0.5964(3) 0.075(2) Uani 1 1 d . . . . .
H124 H 1.011928 0.761392 0.611425 0.090 Uiso 1 1 calc R U . . .
C125 C 0.9061(5) 0.6760(5) 0.6191(2) 0.079(2) Uani 1 1 d . . . . .
H125 H 0.900558 0.690013 0.649946 0.095 Uiso 1 1 calc R U . . .
C126 C 0.8476(4) 0.6140(4) 0.59721(19) 0.0610(16) Uani 1 1 d . . . . .
H126 H 0.803524 0.584236 0.613326 0.073 Uiso 1 1 calc R U . . .
C127 C 0.8038(4) 0.4475(3) 0.53169(15) 0.0402(12) Uani 1 1 d . . . . .
C128 C 0.8815(4) 0.4164(4) 0.55970(17) 0.0470(13) Uani 1 1 d . . . . .
H128 H 0.930217 0.448793 0.577285 0.056 Uiso 1 1 calc R U . . .
C129 C 0.8731(4) 0.3345(4) 0.55672(16) 0.0485(13) Uani 1 1 d . . . . .
H129 H 0.914152 0.298020 0.571991 0.058 Uiso 1 1 calc R U . . .
C131 C 0.1649(3) 0.5349(3) 0.10388(14) 0.0290(10) Uani 1 1 d . . . . .
C132 C 0.0686(3) 0.5036(3) 0.08159(14) 0.0283(10) Uani 1 1 d . . . . .
C133 C 0.0025(3) 0.5581(3) 0.06312(15) 0.0349(11) Uani 1 1 d . . . . .
H133 H 0.018689 0.615358 0.065309 0.042 Uiso 1 1 calc R U . . .
C134 C -0.0856(4) 0.5309(4) 0.04185(16) 0.0454(13) Uani 1 1 d . . . . .
H134 H -0.130356 0.569669 0.030581 0.054 Uiso 1 1 calc R U . . .
C135 C -0.1095(4) 0.4482(4) 0.03670(16) 0.0471(14) Uani 1 1 d . . . . .
H135 H -0.169960 0.429571 0.021500 0.056 Uiso 1 1 calc R U . . .
C136 C -0.0450(4) 0.3928(3) 0.05380(16) 0.0446(13) Uani 1 1 d . . . . .
H136 H -0.060182 0.335398 0.049811 0.054 Uiso 1 1 calc R U . . .
C137 C 0.0420(4) 0.4204(3) 0.07683(15) 0.0365(11) Uani 1 1 d . . . . .
H137 H 0.084302 0.381598 0.089636 0.044 Uiso 1 1 calc R U . . .
C138 C 0.2531(3) 0.4988(3) 0.08922(14) 0.0281(10) Uani 1 1 d . . . . .
C139 C 0.2602(4) 0.4295(3) 0.05611(15) 0.0329(10) Uani 1 1 d . . . . .
H139 H 0.206434 0.401050 0.039796 0.040 Uiso 1 1 calc R U . . .
C140 C 0.3566(3) 0.4128(3) 0.05263(14) 0.0327(10) Uani 1 1 d . . . . .
H140 H 0.383696 0.369121 0.034051 0.039 Uiso 1 1 calc R U . . .
C141 C 0.4114(3) 0.4728(3) 0.08212(14) 0.0283(10) Uani 1 1 d . . . . .
C142 C 0.5146(3) 0.4797(3) 0.08452(14) 0.0286(10) Uani 1 1 d . . . . .
C143 C 0.5700(3) 0.4123(3) 0.05981(15) 0.0320(10) Uani 1 1 d . . . . .
C144 C 0.5992(4) 0.4193(3) 0.01719(16) 0.0422(12) Uani 1 1 d . . . . .
H144 H 0.588282 0.469482 0.004137 0.051 Uiso 1 1 calc R U . . .
C145 C 0.6443(4) 0.3537(3) -0.00663(18) 0.0488(14) Uani 1 1 d . . . . .
H145 H 0.662897 0.359131 -0.035936 0.059 Uiso 1 1 calc R U . . .
C146 C 0.6617(4) 0.2823(3) 0.01175(19) 0.0531(15) Uani 1 1 d . . . . .
H146 H 0.691574 0.237354 -0.004751 0.064 Uiso 1 1 calc R U . . .
C147 C 0.6362(6) 0.2751(4) 0.0539(2) 0.076(2) Uani 1 1 d . . . . .
H147 H 0.651597 0.225837 0.067155 0.091 Uiso 1 1 calc R U . . .
C148 C 0.5881(5) 0.3386(3) 0.07789(18) 0.0584(17) Uani 1 1 d . . . . .
H148 H 0.567658 0.331326 0.106714 0.070 Uiso 1 1 calc R U . . .
C149 C 0.5697(3) 0.5444(3) 0.10784(14) 0.0298(10) Uani 1 1 d . . . . .
C150 C 0.6754(4) 0.5541(3) 0.10698(17) 0.0380(11) Uani 1 1 d . . . . .
H150 H 0.718953 0.518536 0.090690 0.046 Uiso 1 1 calc R U . . .
C151 C 0.7012(4) 0.6227(3) 0.13354(17) 0.0421(12) Uani 1 1 d . . . . .
H151 H 0.766483 0.644367 0.139650 0.051 Uiso 1 1 calc R U . . .
C152 C 0.6118(3) 0.6573(3) 0.15096(15) 0.0318(10) Uani 1 1 d . . . . .
C153 C 0.6058(3) 0.7281(3) 0.18066(15) 0.0318(10) Uani 1 1 d . . . . .
C154 C 0.6584(3) 0.0550(3) 0.17416(14) 0.0315(10) Uani 1 1 d . . . . .
C155 C 0.7007(3) 0.7752(3) 0.19326(17) 0.0364(11) Uani 1 1 d . . . . .
C156 C 0.7424(4) 0.8207(4) 0.1636(2) 0.0595(16) Uani 1 1 d . . . . .
H156 H 0.712427 0.820467 0.134601 0.071 Uiso 1 1 calc R U . . .
C157 C 0.8281(5) 0.8676(4) 0.1749(3) 0.073(2) Uani 1 1 d . . . . .
H157 H 0.853583 0.901167 0.154173 0.088 Uiso 1 1 calc R U . . .
C158 C 0.8749(5) 0.8658(4) 0.2147(3) 0.0686(19) Uani 1 1 d . . . . .
H158 H 0.935161 0.895606 0.221867 0.082 Uiso 1 1 calc R U . . .
C159 C 0.8346(6) 0.8206(5) 0.2447(3) 0.091(2) Uani 1 1 d . . . . .
H159 H 0.866848 0.819691 0.273155 0.109 Uiso 1 1 calc R U . . .
C160 C 0.7466(5) 0.7752(4) 0.2346(2) 0.0689(19) Uani 1 1 d . . . . .
H160 H 0.718952 0.744805 0.256231 0.083 Uiso 1 1 calc R U . . .
C161 C 0.5182(3) 0.7599(3) 0.19858(15) 0.0311(10) Uani 1 1 d . . . . .
C162 C 0.5130(4) 0.8330(3) 0.22885(15) 0.0357(11) Uani 1 1 d . . . . .
H162 H 0.567406 0.866336 0.241189 0.043 Uiso 1 1 calc R U . . .
C163 C 0.4173(4) 0.8454(3) 0.23643(15) 0.0367(11) Uani 1 1 d . . . . .
H163 H 0.391067 0.889307 0.255104 0.044 Uiso 1 1 calc R U . . .
C164 C 0.3613(3) 0.7798(3) 0.21106(14) 0.0304(10) Uani 1 1 d . . . . .
C165 C 0.2581(3) 0.7712(3) 0.20964(14) 0.0315(10) Uani 1 1 d . . . . .
C166 C 0.2011(3) 0.8366(3) 0.23519(15) 0.0353(11) Uani 1 1 d . . . . .
C167 C 0.1628(4) 0.8240(4) 0.27513(18) 0.0542(15) Uani 1 1 d . . . . .
H167 H 0.174063 0.773332 0.287693 0.065 Uiso 1 1 calc R U . . .
C168 C 0.1075(5) 0.8858(5) 0.2971(2) 0.0672(19) Uani 1 1 d . . . . .
H168 H 0.081032 0.877212 0.324622 0.081 Uiso 1 1 calc R U . . .
C169 C 0.0913(4) 0.9585(4) 0.2792(3) 0.0675(19) Uani 1 1 d . . . . .
H169 H 0.054510 1.000672 0.294647 0.081 Uiso 1 1 calc R U . . .
C170 C 0.1271(4) 0.9714(3) 0.2395(2) 0.0581(16) Uani 1 1 d . . . . .
H170 H 0.113986 1.021710 0.226875 0.070 Uiso 1 1 calc R U . . .
C171 C 0.1827(4) 0.9112(3) 0.21757(18) 0.0446(13) Uani 1 1 d . . . . .
H171 H 0.208693 0.920741 0.190045 0.053 Uiso 1 1 calc R U . . .
C172 C 0.2023(3) 0.7081(3) 0.18466(14) 0.0301(10) Uani 1 1 d . . . . .
C173 C 0.0967(3) 0.7011(3) 0.18342(14) 0.0319(10) Uani 1 1 d . . . . .
H173 H 0.053110 0.735896 0.200064 0.038 Uiso 1 1 calc R U . . .
C174 C 0.0703(3) 0.6358(3) 0.15422(14) 0.0322(10) Uani 1 1 d . . . . .
H174 H 0.004866 0.615699 0.146664 0.039 Uiso 1 1 calc R U . . .
C175 C 0.1605(3) 0.6023(3) 0.13668(14) 0.0269(9) Uani 1 1 d . . . . .
Cl1S Cl 0.3593(2) 0.16641(15) 0.02257(7) 0.1208(9) Uani 1 1 d . . . . .
Cl2S Cl 0.2137(2) 0.1844(5) -0.04467(12) 0.324(4) Uani 1 1 d . . . . .
Cl3S Cl 0.4034(2) 0.25960(13) -0.04964(7) 0.1149(9) Uani 1 1 d . . . . .
C1S C 0.3376(6) 0.1796(5) -0.0323(2) 0.087(2) Uani 1 1 d . . . . .
H1S H 0.361088 0.128164 -0.049165 0.104 Uiso 1 1 calc R U . . .
Cl4S Cl 1.1227(3) 0.5610(3) 0.31232(13) 0.1853(15) Uani 1 1 d . . . . .
Cl5S Cl 1.0556(2) 0.4451(3) 0.24193(14) 0.1806(15) Uani 1 1 d . . . . .
Cl6S Cl 0.94800(18) 0.5914(2) 0.25834(12) 0.1678(15) Uani 1 1 d . . . . .
C2S C 1.0669(6) 0.5504(6) 0.2600(3) 0.111(3) Uani 1 1 d . . . . .
H2S H 1.108577 0.578196 0.239459 0.133 Uiso 1 1 calc R U . . .
Cl7S Cl 0.8318(3) 0.6478(3) 0.40225(14) 0.2004(17) Uani 1 1 d . . . . .
Cl8S Cl 0.9444(4) 0.7709(4) 0.3662(2) 0.314(4) Uani 1 1 d . . . . .
Cl9S Cl 0.7514(4) 0.7614(4) 0.35108(14) 0.236(2) Uani 1 1 d . . . . .
C3S C 0.8466(12) 0.7050(10) 0.3641(7) 0.270(12) Uani 1 1 d . . . . .
H3S H 0.855257 0.665863 0.337136 0.324 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 Cl1 2.4604(11) . ?
Sb1 Cl2 2.4232(11) . ?
Sb1 C12 2.120(4) . ?
Sb1 C22 2.113(4) . ?
Sb1 C32 2.110(4) . ?
Zn1 N3 2.178(3) . ?
Zn1 N12 2.065(4) . ?
Zn1 N13 2.065(4) . ?
Zn1 N14 2.055(3) . ?
Zn1 N15 2.062(4) . ?
Zn2 N2 2.227(4) . ?
Zn2 N8 2.057(4) . ?
Zn2 N9 2.062(4) . ?
Zn2 N10 2.059(4) . ?
Zn2 N11 2.050(4) . ?
Zn3 N1 2.193(4) . ?
Zn3 N4 2.061(4) . ?
Zn3 N5 2.061(3) . ?
Zn3 N6 2.079(4) . ?
Zn3 N7 2.053(3) . ?
N1 C11 1.340(5) . ?
N1 C15 1.343(6) . ?
N2 C21 1.339(6) . ?
N2 C25 1.318(6) . ?
N3 C31 1.335(6) . ?
N3 C35 1.330(6) . ?
N4 C49 1.378(5) . ?
N4 C52 1.376(6) . ?
N5 C41 1.379(5) . ?
N5 C83 1.376(6) . ?
N6 C72 1.375(5) . ?
N6 C75 1.372(6) . ?
N7 C63 1.371(5) . ?
N7 C154 1.372(6) . ?
N8 C105 1.372(6) . ?
N8 C108 1.369(6) . ?
N9 C116 1.371(6) . ?
N9 C119 1.356(6) . ?
N10 C86 1.375(6) . ?
N10 C127 1.377(6) . ?
N11 C94 1.381(6) . ?
N11 C97 1.363(6) . ?
N12 C138 1.368(6) . ?
N12 C141 1.372(5) . ?
N13 C149 1.365(5) . ?
N13 C152 1.380(6) . ?
N14 C161 1.365(6) . ?
N14 C164 1.371(6) . ?
N15 C172 1.366(5) . ?
N15 C175 1.369(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.372(6) . ?
C22 C23 1.377(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(7) . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(6) . ?
C32 C33 1.374(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(7) . ?
C35 H35 0.9500 . ?
C41 C42 1.401(6) . ?
C41 C85 1.439(6) . ?
C42 C43 1.503(6) . ?
C42 C49 1.397(6) . ?
C43 C44 1.379(6) . ?
C43 C48 1.381(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.358(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.435(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.335(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.443(6) . ?
C52 C53 1.400(6) . ?
C53 C54 1.504(6) . ?
C53 C154 1.396(6) . ?
C54 C55 1.372(7) . ?
C54 C59 1.395(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.353(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.353(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(8) . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.346(7) . ?
C61 C154 1.435(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.441(6) . ?
C63 C64 1.402(6) . ?
C64 C65 1.501(6) . ?
C64 C72 1.397(6) . ?
C65 C67 1.376(7) . ?
C65 C71 1.380(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.363(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.365(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.433(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.340(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.439(6) . ?
C75 C76 1.410(6) . ?
C76 C77 1.498(7) . ?
C76 C83 1.405(6) . ?
C77 C78 1.387(7) . ?
C77 C82 1.395(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.398(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.367(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.433(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.339(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.390(7) . ?
C86 C129 1.443(7) . ?
C87 C88 1.496(7) . ?
C87 C94 1.406(7) . ?
C88 C89 1.391(8) . ?
C88 C93 1.377(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.393(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.360(10) . ?
C91 H91 0.9500 . ?
C91 C92 1.369(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.399(8) . ?
C93 H93 0.9500 . ?
C94 C95 1.435(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.351(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.434(7) . ?
C97 C98 1.397(7) . ?
C98 C99 1.498(7) . ?
C98 C105 1.409(7) . ?
C99 C100 1.367(8) . ?
C99 C104 1.385(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.421(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.350(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.341(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.378(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.436(7) . ?
C106 H106 0.9500 . ?
C106 C107 1.342(7) . ?
C107 H107 0.9500 . ?
C107 C108 1.434(7) . ?
C108 C109 1.392(7) . ?
C109 C110 1.497(6) . ?
C109 C116 1.398(7) . ?
C110 C111 1.389(7) . ?
C110 C115 1.371(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.374(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.358(8) . ?
C113 H113 0.9500 . ?
C113 C114 1.366(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.392(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.422(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.340(8) . ?
C118 H118 0.9500 . ?
C118 C119 1.437(7) . ?
C119 C120 1.410(7) . ?
C120 C121 1.497(7) . ?
C120 C127 1.394(7) . ?
C121 C122 1.392(8) . ?
C121 C126 1.387(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.379(9) . ?
C123 H123 0.9500 . ?
C123 C124 1.370(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.376(9) . ?
C125 H125 0.9500 . ?
C125 C126 1.375(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.439(7) . ?
C128 H128 0.9500 . ?
C128 C129 1.329(8) . ?
C129 H129 0.9500 . ?
C131 C132 1.497(6) . ?
C131 C138 1.405(6) . ?
C131 C175 1.412(6) . ?
C132 C133 1.396(6) . ?
C132 C137 1.390(6) . ?
C133 H133 0.9500 . ?
C133 C134 1.374(7) . ?
C134 H134 0.9500 . ?
C134 C135 1.373(8) . ?
C135 H135 0.9500 . ?
C135 C136 1.374(8) . ?
C136 H136 0.9500 . ?
C136 C137 1.385(7) . ?
C137 H137 0.9500 . ?
C138 C139 1.443(6) . ?
C139 H139 0.9500 . ?
C139 C140 1.338(6) . ?
C140 H140 0.9500 . ?
C140 C141 1.435(6) . ?
C141 C142 1.395(6) . ?
C142 C143 1.494(6) . ?
C142 C149 1.400(6) . ?
C143 C144 1.388(6) . ?
C143 C148 1.383(7) . ?
C144 H144 0.9500 . ?
C144 C145 1.390(7) . ?
C145 H145 0.9500 . ?
C145 C146 1.351(7) . ?
C146 H146 0.9500 . ?
C146 C147 1.359(8) . ?
C147 H147 0.9500 . ?
C147 C148 1.388(8) . ?
C148 H148 0.9500 . ?
C149 C150 1.437(6) . ?
C150 H150 0.9500 . ?
C150 C151 1.346(7) . ?
C151 H151 0.9500 . ?
C151 C152 1.440(6) . ?
C152 C153 1.397(6) . ?
C153 C155 1.503(6) . ?
C153 C161 1.407(6) . ?
C155 C156 1.362(7) . ?
C155 C160 1.371(8) . ?
C156 H156 0.9500 . ?
C156 C157 1.392(8) . ?
C157 H157 0.9500 . ?
C157 C158 1.336(9) . ?
C158 H158 0.9500 . ?
C158 C159 1.358(10) . ?
C159 H159 0.9500 . ?
C159 C160 1.400(9) . ?
C160 H160 0.9500 . ?
C161 C162 1.435(6) . ?
C162 H162 0.9500 . ?
C162 C163 1.338(7) . ?
C163 H163 0.9500 . ?
C163 C164 1.440(6) . ?
C164 C165 1.399(6) . ?
C165 C166 1.496(6) . ?
C165 C172 1.406(6) . ?
C166 C167 1.377(7) . ?
C166 C171 1.389(7) . ?
C167 H167 0.9500 . ?
C167 C168 1.393(8) . ?
C168 H168 0.9500 . ?
C168 C169 1.361(9) . ?
C169 H169 0.9500 . ?
C169 C170 1.357(9) . ?
C170 H170 0.9500 . ?
C170 C171 1.377(7) . ?
C171 H171 0.9500 . ?
C172 C173 1.428(6) . ?
C173 H173 0.9500 . ?
C173 C174 1.350(6) . ?
C174 H174 0.9500 . ?
C174 C175 1.442(6) . ?
Cl1S C1S 1.711(7) . ?
Cl2S C1S 1.699(9) . ?
Cl3S C1S 1.713(8) . ?
C1S H1S 1.0000 . ?
Cl4S C2S 1.717(10) . ?
Cl5S C2S 1.749(11) . ?
Cl6S C2S 1.741(8) . ?
C2S H2S 1.0000 . ?
Cl7S C3S 1.573(15) . ?
Cl8S C3S 1.692(15) . ?
Cl9S C3S 1.637(14) . ?
C3S H3S 1.0000 . ?

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
Cl2 Sb1 Cl1 173.06(4) . . ?
C12 Sb1 Cl1 92.71(12) . . ?
C12 Sb1 Cl2 94.07(12) . . ?
C22 Sb1 Cl1 86.96(12) . . ?
C22 Sb1 Cl2 88.69(12) . . ?
C22 Sb1 C12 116.04(17) . . ?
C32 Sb1 Cl1 88.02(12) . . ?
C32 Sb1 Cl2 90.43(12) . . ?
C32 Sb1 C12 115.59(16) . . ?
C32 Sb1 C22 128.29(16) . . ?
N12 Zn1 N3 95.74(14) . . ?
N13 Zn1 N3 96.75(13) . . ?
N13 Zn1 N12 89.65(14) . . ?
N14 Zn1 N3 99.00(14) . . ?
N14 Zn1 N12 165.26(14) . . ?
N14 Zn1 N13 88.43(14) . . ?
N14 Zn1 N15 89.72(14) . . ?
N15 Zn1 N3 99.74(13) . . ?
N15 Zn1 N12 87.99(14) . . ?
N15 Zn1 N13 163.50(13) . . ?
N8 Zn2 N2 92.13(14) . . ?
N8 Zn2 N9 89.32(16) . . ?
N8 Zn2 N10 168.50(15) . . ?
N9 Zn2 N2 91.38(14) . . ?
N10 Zn2 N2 99.31(15) . . ?
N10 Zn2 N9 89.25(16) . . ?
N11 Zn2 N2 103.11(14) . . ?
N11 Zn2 N8 89.21(16) . . ?
N11 Zn2 N9 165.48(15) . . ?
N11 Zn2 N10 89.31(16) . . ?
N4 Zn3 N1 104.83(14) . . ?
N4 Zn3 N5 88.91(14) . . ?
N4 Zn3 N6 163.29(14) . . ?
N5 Zn3 N1 96.88(13) . . ?
N5 Zn3 N6 88.46(14) . . ?
N6 Zn3 N1 91.86(14) . . ?
N7 Zn3 N1 97.48(14) . . ?
N7 Zn3 N4 89.15(14) . . ?
N7 Zn3 N5 165.52(14) . . ?
N7 Zn3 N6 89.29(14) . . ?
C11 N1 Zn3 122.8(3) . . ?
C11 N1 C15 117.3(4) . . ?
C15 N1 Zn3 118.7(3) . . ?
C21 N2 Zn2 121.0(3) . . ?
C25 N2 Zn2 119.8(3) . . ?
C25 N2 C21 117.5(4) . . ?
C31 N3 Zn1 119.9(3) . . ?
C35 N3 Zn1 122.6(3) . . ?
C35 N3 C31 117.2(4) . . ?
C49 N4 Zn3 127.4(3) . . ?
C52 N4 Zn3 126.1(3) . . ?
C52 N4 C49 106.2(4) . . ?
C41 N5 Zn3 126.3(3) . . ?
C83 N5 Zn3 127.3(3) . . ?
C83 N5 C41 106.4(3) . . ?
C72 N6 Zn3 125.0(3) . . ?
C75 N6 Zn3 126.3(3) . . ?
C75 N6 C72 106.9(4) . . ?
C63 N7 Zn3 126.4(3) . . ?
C63 N7 C154 106.6(3) . . ?
C154 N7 Zn3 126.7(3) . . ?
C105 N8 Zn2 125.0(3) . . ?
C108 N8 Zn2 124.4(3) . . ?
C108 N8 C105 106.9(4) . . ?
C116 N9 Zn2 125.5(3) . . ?
C119 N9 Zn2 126.9(3) . . ?
C119 N9 C116 106.9(4) . . ?
C86 N10 Zn2 126.7(3) . . ?
C86 N10 C127 106.9(4) . . ?
C127 N10 Zn2 126.3(3) . . ?
C94 N11 Zn2 126.6(3) . . ?
C97 N11 Zn2 126.5(3) . . ?
C97 N11 C94 106.6(4) . . ?
C138 N12 Zn1 128.5(3) . . ?
C138 N12 C141 106.8(4) . . ?
C141 N12 Zn1 124.6(3) . . ?
C149 N13 Zn1 125.6(3) . . ?
C149 N13 C152 106.8(4) . . ?
C152 N13 Zn1 127.1(3) . . ?
C161 N14 Zn1 127.3(3) . . ?
C161 N14 C164 106.6(4) . . ?
C164 N14 Zn1 125.7(3) . . ?
C172 N15 Zn1 125.4(3) . . ?
C172 N15 C175 106.8(4) . . ?
C175 N15 Zn1 127.1(3) . . ?
N1 C11 H11 118.5 . . ?
N1 C11 C12 122.9(4) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 Sb1 120.7(3) . . ?
C13 C12 Sb1 120.1(3) . . ?
C13 C12 C11 119.1(4) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.5(5) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 123.1(4) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N2 C21 H21 118.5 . . ?
N2 C21 C22 123.0(4) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 Sb1 121.5(4) . . ?
C21 C22 C23 118.8(4) . . ?
C23 C22 Sb1 119.7(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.3(5) . . ?
C25 C24 H24 120.8 . . ?
N2 C25 C24 123.5(5) . . ?
N2 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N3 C31 H31 118.4 . . ?
N3 C31 C32 123.1(4) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 Sb1 118.8(3) . . ?
C33 C32 Sb1 122.2(3) . . ?
C33 C32 C31 118.9(4) . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.1(4) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.3 . . ?
N3 C35 C34 123.2(5) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
N5 C41 C42 126.2(4) . . ?
N5 C41 C85 109.1(4) . . ?
C42 C41 C85 124.6(4) . . ?
C41 C42 C43 116.0(4) . . ?
C49 C42 C41 125.3(4) . . ?
C49 C42 C43 118.6(4) . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 C48 118.1(4) . . ?
C48 C43 C42 121.3(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.9(5) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
N4 C49 C42 125.1(4) . . ?
N4 C49 C50 109.4(4) . . ?
C42 C49 C50 125.6(4) . . ?
C49 C50 H50 126.1 . . ?
C51 C50 C49 107.8(4) . . ?
C51 C50 H50 126.1 . . ?
C50 C51 H51 126.3 . . ?
C50 C51 C52 107.3(4) . . ?
C52 C51 H51 126.3 . . ?
N4 C52 C51 109.3(4) . . ?
N4 C52 C53 125.4(4) . . ?
C53 C52 C51 125.3(4) . . ?
C52 C53 C54 116.8(4) . . ?
C154 C53 C52 125.9(4) . . ?
C154 C53 C54 117.3(4) . . ?
C55 C54 C53 121.9(4) . . ?
C55 C54 C59 118.0(5) . . ?
C59 C54 C53 120.1(4) . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(5) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.9(6) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(5) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.3(5) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C58 120.0(5) . . ?
C54 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C62 C61 H61 126.2 . . ?
C62 C61 C154 107.6(4) . . ?
C154 C61 H61 126.2 . . ?
C61 C62 H62 126.5 . . ?
C61 C62 C63 106.9(4) . . ?
C63 C62 H62 126.5 . . ?
N7 C63 C62 109.5(4) . . ?
N7 C63 C64 125.6(4) . . ?
C64 C63 C62 124.9(4) . . ?
C63 C64 C65 116.7(4) . . ?
C72 C64 C63 125.8(4) . . ?
C72 C64 C65 117.4(4) . . ?
C67 C65 C64 121.9(4) . . ?
C67 C65 C71 118.2(4) . . ?
C71 C65 C64 119.8(4) . . ?
C65 C67 H67 119.7 . . ?
C65 C67 C68 120.6(5) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.5(5) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.9(5) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(5) . . ?
C71 C70 H70 120.1 . . ?
C65 C71 C70 121.0(5) . . ?
C65 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
N6 C72 C64 125.6(4) . . ?
N6 C72 C73 108.9(4) . . ?
C64 C72 C73 125.5(4) . . ?
C72 C73 H73 126.1 . . ?
C74 C73 C72 107.9(4) . . ?
C74 C73 H73 126.1 . . ?
C73 C74 H74 126.4 . . ?
C73 C74 C75 107.3(4) . . ?
C75 C74 H74 126.4 . . ?
N6 C75 C74 109.0(4) . . ?
N6 C75 C76 125.2(4) . . ?
C76 C75 C74 125.8(4) . . ?
C75 C76 C77 118.4(4) . . ?
C83 C76 C75 125.3(4) . . ?
C83 C76 C77 116.2(4) . . ?
C78 C77 C76 120.9(4) . . ?
C78 C77 C82 118.0(5) . . ?
C82 C77 C76 121.0(4) . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 121.0(5) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.8(5) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.2(5) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 119.9(5) . . ?
C82 C81 H81 120.0 . . ?
C77 C82 H82 119.6 . . ?
C81 C82 C77 120.8(5) . . ?
C81 C82 H82 119.6 . . ?
N5 C83 C76 125.4(4) . . ?
N5 C83 C84 109.4(4) . . ?
C76 C83 C84 125.1(4) . . ?
C83 C84 H84 126.2 . . ?
C85 C84 C83 107.6(4) . . ?
C85 C84 H84 126.2 . . ?
C41 C85 H85 126.2 . . ?
C84 C85 C41 107.5(4) . . ?
C84 C85 H85 126.2 . . ?
N10 C86 C87 125.7(5) . . ?
N10 C86 C129 108.9(5) . . ?
C87 C86 C129 125.3(5) . . ?
C86 C87 C88 118.1(5) . . ?
C86 C87 C94 125.3(5) . . ?
C94 C87 C88 116.5(5) . . ?
C89 C88 C87 119.6(5) . . ?
C93 C88 C87 121.6(5) . . ?
C93 C88 C89 118.8(5) . . ?
C88 C89 H89 120.1 . . ?
C88 C89 C90 119.8(6) . . ?
C90 C89 H89 120.1 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.6(7) . . ?
C91 C90 H90 119.7 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.6(6) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 H92 120.4 . . ?
C91 C92 C93 119.3(7) . . ?
C93 C92 H92 120.4 . . ?
C88 C93 C92 120.9(6) . . ?
C88 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
N11 C94 C87 125.7(5) . . ?
N11 C94 C95 109.0(5) . . ?
C87 C94 C95 125.1(5) . . ?
C94 C95 H95 126.3 . . ?
C96 C95 C94 107.4(5) . . ?
C96 C95 H95 126.3 . . ?
C95 C96 H96 126.5 . . ?
C95 C96 C97 107.1(5) . . ?
C97 C96 H96 126.5 . . ?
N11 C97 C96 109.9(4) . . ?
N11 C97 C98 125.5(4) . . ?
C98 C97 C96 124.6(5) . . ?
C97 C98 C99 118.9(4) . . ?
C97 C98 C105 125.1(5) . . ?
C105 C98 C99 116.0(4) . . ?
C100 C99 C98 122.4(5) . . ?
C100 C99 C104 119.1(6) . . ?
C104 C99 C98 118.3(5) . . ?
C99 C100 H100 120.4 . . ?
C99 C100 C101 119.2(6) . . ?
C101 C100 H100 120.4 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0(6) . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 119.7 . . ?
C103 C102 C101 120.7(7) . . ?
C103 C102 H102 119.7 . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.7(7) . . ?
C104 C103 H103 119.6 . . ?
C99 C104 H104 119.8 . . ?
C103 C104 C99 120.3(6) . . ?
C103 C104 H104 119.8 . . ?
N8 C105 C98 125.6(4) . . ?
N8 C105 C106 109.1(4) . . ?
C98 C105 C106 125.0(5) . . ?
C105 C106 H106 126.3 . . ?
C107 C106 C105 107.3(5) . . ?
C107 C106 H106 126.3 . . ?
C106 C107 H107 126.2 . . ?
C106 C107 C108 107.6(4) . . ?
C108 C107 H107 126.2 . . ?
N8 C108 C107 109.1(4) . . ?
N8 C108 C109 126.0(4) . . ?
C109 C108 C107 124.8(4) . . ?
C108 C109 C110 115.2(4) . . ?
C108 C109 C116 125.7(4) . . ?
C116 C109 C110 118.8(4) . . ?
C111 C110 C109 119.2(5) . . ?
C115 C110 C109 122.6(4) . . ?
C115 C110 C111 117.7(5) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 120.9(5) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 119.7 . . ?
C113 C112 C111 120.6(5) . . ?
C113 C112 H112 119.7 . . ?
C112 C113 H113 120.2 . . ?
C112 C113 C114 119.7(5) . . ?
C114 C113 H113 120.2 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0(6) . . ?
C115 C114 H114 120.0 . . ?
C110 C115 C114 121.0(5) . . ?
C110 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
N9 C116 C109 125.3(4) . . ?
N9 C116 C117 109.1(5) . . ?
C109 C116 C117 125.6(5) . . ?
C116 C117 H117 126.1 . . ?
C118 C117 C116 107.7(5) . . ?
C118 C117 H117 126.1 . . ?
C117 C118 H118 126.6 . . ?
C117 C118 C119 106.9(5) . . ?
C119 C118 H118 126.6 . . ?
N9 C119 C118 109.3(5) . . ?
N9 C119 C120 125.7(5) . . ?
C120 C119 C118 125.0(5) . . ?
C119 C120 C121 116.2(5) . . ?
C127 C120 C119 125.5(5) . . ?
C127 C120 C121 118.3(5) . . ?
C122 C121 C120 120.5(5) . . ?
C126 C121 C120 121.4(5) . . ?
C126 C121 C122 118.1(5) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.5(6) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.3(6) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 120.1 . . ?
C123 C124 C125 119.8(6) . . ?
C125 C124 H124 120.1 . . ?
C124 C125 H125 119.9 . . ?
C126 C125 C124 120.1(6) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.6 . . ?
C125 C126 C121 120.9(6) . . ?
C125 C126 H126 119.6 . . ?
N10 C127 C120 125.6(5) . . ?
N10 C127 C128 108.5(5) . . ?
C120 C127 C128 125.8(5) . . ?
C127 C128 H128 125.9 . . ?
C129 C128 C127 108.2(5) . . ?
C129 C128 H128 125.9 . . ?
C86 C129 H129 126.3 . . ?
C128 C129 C86 107.4(5) . . ?
C128 C129 H129 126.3 . . ?
C138 C131 C132 118.3(4) . . ?
C138 C131 C175 124.5(4) . . ?
C175 C131 C132 117.1(4) . . ?
C133 C132 C131 120.3(4) . . ?
C137 C132 C131 122.8(4) . . ?
C137 C132 C133 116.9(4) . . ?
C132 C133 H133 119.3 . . ?
C134 C133 C132 121.5(5) . . ?
C134 C133 H133 119.3 . . ?
C133 C134 H134 119.7 . . ?
C135 C134 C133 120.7(5) . . ?
C135 C134 H134 119.7 . . ?
C134 C135 H135 120.4 . . ?
C134 C135 C136 119.2(5) . . ?
C136 C135 H135 120.4 . . ?
C135 C136 H136 119.8 . . ?
C135 C136 C137 120.3(5) . . ?
C137 C136 H136 119.8 . . ?
C132 C137 H137 119.3 . . ?
C136 C137 C132 121.4(5) . . ?
C136 C137 H137 119.3 . . ?
N12 C138 C131 125.0(4) . . ?
N12 C138 C139 109.0(4) . . ?
C131 C138 C139 126.0(4) . . ?
C138 C139 H139 126.3 . . ?
C140 C139 C138 107.4(4) . . ?
C140 C139 H139 126.3 . . ?
C139 C140 H140 126.3 . . ?
C139 C140 C141 107.4(4) . . ?
C141 C140 H140 126.3 . . ?
N12 C141 C140 109.3(4) . . ?
N12 C141 C142 126.7(4) . . ?
C142 C141 C140 123.9(4) . . ?
C141 C142 C143 116.8(4) . . ?
C141 C142 C149 125.4(4) . . ?
C149 C142 C143 117.8(4) . . ?
C144 C143 C142 121.5(4) . . ?
C148 C143 C142 120.5(4) . . ?
C148 C143 C144 117.9(4) . . ?
C143 C144 H144 119.6 . . ?
C143 C144 C145 120.8(5) . . ?
C145 C144 H144 119.6 . . ?
C144 C145 H145 119.9 . . ?
C146 C145 C144 120.3(5) . . ?
C146 C145 H145 119.9 . . ?
C145 C146 H146 120.1 . . ?
C145 C146 C147 119.8(5) . . ?
C147 C146 H146 120.1 . . ?
C146 C147 H147 119.4 . . ?
C146 C147 C148 121.1(5) . . ?
C148 C147 H147 119.4 . . ?
C143 C148 C147 120.0(5) . . ?
C143 C148 H148 120.0 . . ?
C147 C148 H148 120.0 . . ?
N13 C149 C142 125.8(4) . . ?
N13 C149 C150 109.6(4) . . ?
C142 C149 C150 124.6(4) . . ?
C149 C150 H150 126.4 . . ?
C151 C150 C149 107.3(4) . . ?
C151 C150 H150 126.4 . . ?
C150 C151 H151 126.3 . . ?
C150 C151 C152 107.4(4) . . ?
C152 C151 H151 126.3 . . ?
N13 C152 C151 108.9(4) . . ?
N13 C152 C153 125.1(4) . . ?
C153 C152 C151 125.9(4) . . ?
C152 C153 C155 116.8(4) . . ?
C152 C153 C161 125.4(4) . . ?
C161 C153 C155 117.7(4) . . ?
N7 C154 C53 125.3(4) . . ?
N7 C154 C61 109.3(4) . . ?
C53 C154 C61 125.4(4) . . ?
C156 C155 C153 120.1(5) . . ?
C156 C155 C160 118.1(5) . . ?
C160 C155 C153 121.7(5) . . ?
C155 C156 H156 119.3 . . ?
C155 C156 C157 121.4(6) . . ?
C157 C156 H156 119.3 . . ?
C156 C157 H157 119.6 . . ?
C158 C157 C156 120.7(6) . . ?
C158 C157 H157 119.6 . . ?
C157 C158 H158 120.7 . . ?
C157 C158 C159 118.7(6) . . ?
C159 C158 H158 120.7 . . ?
C158 C159 H159 119.2 . . ?
C158 C159 C160 121.7(7) . . ?
C160 C159 H159 119.2 . . ?
C155 C160 C159 119.4(6) . . ?
C155 C160 H160 120.3 . . ?
C159 C160 H160 120.3 . . ?
N14 C161 C153 125.4(4) . . ?
N14 C161 C162 109.7(4) . . ?
C153 C161 C162 124.8(4) . . ?
C161 C162 H162 126.4 . . ?
C163 C162 C161 107.2(4) . . ?
C163 C162 H162 126.4 . . ?
C162 C163 H163 126.3 . . ?
C162 C163 C164 107.4(4) . . ?
C164 C163 H163 126.3 . . ?
N14 C164 C163 109.2(4) . . ?
N14 C164 C165 125.8(4) . . ?
C165 C164 C163 125.1(4) . . ?
C164 C165 C166 117.5(4) . . ?
C164 C165 C172 125.7(4) . . ?
C172 C165 C166 116.7(4) . . ?
C167 C166 C165 121.8(5) . . ?
C167 C166 C171 118.7(5) . . ?
C171 C166 C165 119.5(4) . . ?
C166 C167 H167 120.1 . . ?
C166 C167 C168 119.7(6) . . ?
C168 C167 H167 120.1 . . ?
C167 C168 H168 119.9 . . ?
C169 C168 C167 120.3(6) . . ?
C169 C168 H168 119.9 . . ?
C168 C169 H169 119.7 . . ?
C170 C169 C168 120.7(6) . . ?
C170 C169 H169 119.7 . . ?
C169 C170 H170 120.1 . . ?
C169 C170 C171 119.8(6) . . ?
C171 C170 H170 120.1 . . ?
C166 C171 H171 119.6 . . ?
C170 C171 C166 120.8(5) . . ?
C170 C171 H171 119.6 . . ?
N15 C172 C165 125.6(4) . . ?
N15 C172 C173 109.7(4) . . ?
C165 C172 C173 124.7(4) . . ?
C172 C173 H173 126.3 . . ?
C174 C173 C172 107.4(4) . . ?
C174 C173 H173 126.3 . . ?
C173 C174 H174 126.5 . . ?
C173 C174 C175 106.9(4) . . ?
C175 C174 H174 126.5 . . ?
N15 C175 C131 126.0(4) . . ?
N15 C175 C174 109.2(4) . . ?
C131 C175 C174 124.8(4) . . ?
Cl1S C1S Cl3S 113.9(5) . . ?
Cl1S C1S H1S 106.2 . . ?
Cl2S C1S Cl1S 110.2(4) . . ?
Cl2S C1S Cl3S 113.5(5) . . ?
Cl2S C1S H1S 106.2 . . ?
Cl3S C1S H1S 106.2 . . ?
Cl4S C2S Cl5S 108.9(5) . . ?
Cl4S C2S Cl6S 112.4(6) . . ?
Cl4S C2S H2S 109.4 . . ?
Cl5S C2S H2S 109.4 . . ?
Cl6S C2S Cl5S 107.2(5) . . ?
Cl6S C2S H2S 109.4 . . ?
Cl7S C3S Cl8S 121.0(10) . . ?
Cl7S C3S Cl9S 115.8(13) . . ?
Cl7S C3S H3S 104.8 . . ?
Cl8S C3S H3S 104.8 . . ?
Cl9S C3S Cl8S 104.1(8) . . ?
Cl9S C3S H3S 104.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C12 C13 C14 178.0(5) . . . . ?
Sb1 C22 C23 C24 -179.1(4) . . . . ?
Sb1 C32 C33 C34 -179.2(4) . . . . ?
Zn1 N3 C31 C32 -171.3(3) . . . . ?
Zn1 N3 C35 C34 171.0(5) . . . . ?
Zn1 N12 C138 C131 2.9(6) . . . . ?
Zn1 N12 C138 C139 -177.3(3) . . . . ?
Zn1 N12 C141 C140 176.2(3) . . . . ?
Zn1 N12 C141 C142 -8.5(6) . . . . ?
Zn1 N13 C149 C142 7.9(6) . . . . ?
Zn1 N13 C149 C150 -172.5(3) . . . . ?
Zn1 N13 C152 C151 172.0(3) . . . . ?
Zn1 N13 C152 C153 -6.5(6) . . . . ?
Zn1 N14 C161 C153 10.5(6) . . . . ?
Zn1 N14 C161 C162 -172.0(3) . . . . ?
Zn1 N14 C164 C163 172.3(3) . . . . ?
Zn1 N14 C164 C165 -8.1(6) . . . . ?
Zn1 N15 C172 C165 13.1(6) . . . . ?
Zn1 N15 C172 C173 -169.6(3) . . . . ?
Zn1 N15 C175 C131 -11.6(6) . . . . ?
Zn1 N15 C175 C174 169.0(3) . . . . ?
Zn2 N2 C21 C22 163.0(3) . . . . ?
Zn2 N2 C25 C24 -164.6(5) . . . . ?
Zn2 N8 C105 C98 14.6(6) . . . . ?
Zn2 N8 C105 C106 -159.6(3) . . . . ?
Zn2 N8 C108 C107 160.2(3) . . . . ?
Zn2 N8 C108 C109 -16.0(6) . . . . ?
Zn2 N9 C116 C109 4.3(7) . . . . ?
Zn2 N9 C116 C117 -174.1(3) . . . . ?
Zn2 N9 C119 C118 174.8(3) . . . . ?
Zn2 N9 C119 C120 -3.0(7) . . . . ?
Zn2 N10 C86 C87 -8.1(7) . . . . ?
Zn2 N10 C86 C129 176.0(3) . . . . ?
Zn2 N10 C127 C120 5.8(7) . . . . ?
Zn2 N10 C127 C128 -175.5(3) . . . . ?
Zn2 N11 C94 C87 0.6(7) . . . . ?
Zn2 N11 C94 C95 -175.7(3) . . . . ?
Zn2 N11 C97 C96 175.4(3) . . . . ?
Zn2 N11 C97 C98 -2.9(7) . . . . ?
Zn3 N1 C11 C12 168.6(3) . . . . ?
Zn3 N1 C15 C14 -168.6(5) . . . . ?
Zn3 N4 C49 C42 5.6(6) . . . . ?
Zn3 N4 C49 C50 -174.2(3) . . . . ?
Zn3 N4 C52 C51 174.2(3) . . . . ?
Zn3 N4 C52 C53 -7.7(6) . . . . ?
Zn3 N5 C41 C42 -4.3(6) . . . . ?
Zn3 N5 C41 C85 179.8(3) . . . . ?
Zn3 N5 C83 C76 1.3(6) . . . . ?
Zn3 N5 C83 C84 179.9(3) . . . . ?
Zn3 N6 C72 C64 14.7(6) . . . . ?
Zn3 N6 C72 C73 -165.7(3) . . . . ?
Zn3 N6 C75 C74 165.0(3) . . . . ?
Zn3 N6 C75 C76 -15.6(6) . . . . ?
Zn3 N7 C63 C62 172.7(3) . . . . ?
Zn3 N7 C63 C64 -5.6(6) . . . . ?
Zn3 N7 C154 C53 8.0(6) . . . . ?
Zn3 N7 C154 C61 -172.3(3) . . . . ?
N1 C11 C12 Sb1 -179.3(3) . . . . ?
N1 C11 C12 C13 -0.6(7) . . . . ?
N2 C21 C22 Sb1 -177.9(3) . . . . ?
N2 C21 C22 C23 0.4(7) . . . . ?
N3 C31 C32 Sb1 176.5(3) . . . . ?
N3 C31 C32 C33 0.7(7) . . . . ?
N4 C49 C50 C51 -0.1(5) . . . . ?
N4 C52 C53 C54 -178.8(4) . . . . ?
N4 C52 C53 C154 -1.8(7) . . . . ?
N5 C41 C42 C43 179.9(4) . . . . ?
N5 C41 C42 C49 -2.9(7) . . . . ?
N5 C41 C85 C84 0.4(5) . . . . ?
N5 C83 C84 C85 0.5(5) . . . . ?
N6 C72 C73 C74 0.5(5) . . . . ?
N6 C75 C76 C77 -173.1(4) . . . . ?
N6 C75 C76 C83 3.6(7) . . . . ?
N7 C63 C64 C65 179.6(4) . . . . ?
N7 C63 C64 C72 -2.1(7) . . . . ?
N8 C105 C106 C107 -0.3(6) . . . . ?
N8 C108 C109 C110 171.2(4) . . . . ?
N8 C108 C109 C116 -2.2(8) . . . . ?
N9 C116 C117 C118 1.0(6) . . . . ?
N9 C119 C120 C121 177.0(4) . . . . ?
N9 C119 C120 C127 -3.5(8) . . . . ?
N10 C86 C87 C88 -176.1(4) . . . . ?
N10 C86 C87 C94 0.5(8) . . . . ?
N10 C86 C129 C128 0.5(6) . . . . ?
N10 C127 C128 C129 -1.8(6) . . . . ?
N11 C94 C95 C96 1.3(6) . . . . ?
N11 C97 C98 C99 167.9(4) . . . . ?
N11 C97 C98 C105 -8.6(8) . . . . ?
N12 C138 C139 C140 2.0(5) . . . . ?
N12 C141 C142 C143 175.8(4) . . . . ?
N12 C141 C142 C149 -4.6(7) . . . . ?
N13 C149 C150 C151 0.8(5) . . . . ?
N13 C152 C153 C155 -177.7(4) . . . . ?
N13 C152 C153 C161 0.4(7) . . . . ?
N14 C161 C162 C163 -0.7(5) . . . . ?
N14 C164 C165 C166 -177.2(4) . . . . ?
N14 C164 C165 C172 -0.3(7) . . . . ?
N15 C172 C173 C174 -0.5(5) . . . . ?
C11 N1 C15 C14 -0.7(9) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C12 C13 C14 C15 1.4(10) . . . . ?
C13 C14 C15 N1 -0.6(11) . . . . ?
C15 N1 C11 C12 1.3(7) . . . . ?
C21 N2 C25 C24 0.5(8) . . . . ?
C21 C22 C23 C24 2.5(8) . . . . ?
C22 C23 C24 C25 -3.8(9) . . . . ?
C23 C24 C25 N2 2.4(9) . . . . ?
C25 N2 C21 C22 -2.0(7) . . . . ?
C31 N3 C35 C34 -2.2(8) . . . . ?
C31 C32 C33 C34 -3.5(8) . . . . ?
C32 C33 C34 C35 3.5(9) . . . . ?
C33 C34 C35 N3 -0.6(10) . . . . ?
C35 N3 C31 C32 2.2(7) . . . . ?
C41 N5 C83 C76 -178.8(4) . . . . ?
C41 N5 C83 C84 -0.2(5) . . . . ?
C41 C42 C43 C44 102.3(5) . . . . ?
C41 C42 C43 C48 -74.5(6) . . . . ?
C41 C42 C49 N4 2.3(7) . . . . ?
C41 C42 C49 C50 -178.0(4) . . . . ?
C42 C41 C85 C84 -175.7(4) . . . . ?
C42 C43 C44 C45 -175.5(5) . . . . ?
C42 C43 C48 C47 175.7(5) . . . . ?
C42 C49 C50 C51 -179.9(4) . . . . ?
C43 C42 C49 N4 179.3(4) . . . . ?
C43 C42 C49 C50 -0.9(6) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C43 C48 C47 -1.1(8) . . . . ?
C44 C45 C46 C47 -1.9(8) . . . . ?
C45 C46 C47 C48 2.2(8) . . . . ?
C46 C47 C48 C43 -0.6(9) . . . . ?
C48 C43 C44 C45 1.3(8) . . . . ?
C49 N4 C52 C51 -0.4(5) . . . . ?
C49 N4 C52 C53 177.6(4) . . . . ?
C49 C42 C43 C44 -75.0(6) . . . . ?
C49 C42 C43 C48 108.2(5) . . . . ?
C49 C50 C51 C52 -0.1(5) . . . . ?
C50 C51 C52 N4 0.4(5) . . . . ?
C50 C51 C52 C53 -177.7(4) . . . . ?
C51 C52 C53 C54 -1.0(7) . . . . ?
C51 C52 C53 C154 176.0(4) . . . . ?
C52 N4 C49 C42 -179.9(4) . . . . ?
C52 N4 C49 C50 0.3(5) . . . . ?
C52 C53 C54 C55 -79.0(6) . . . . ?
C52 C53 C54 C59 101.6(5) . . . . ?
C52 C53 C154 N7 1.7(7) . . . . ?
C52 C53 C154 C61 -178.0(5) . . . . ?
C53 C54 C55 C56 179.2(5) . . . . ?
C53 C54 C59 C58 -178.6(5) . . . . ?
C54 C53 C154 N7 178.7(4) . . . . ?
C54 C53 C154 C61 -1.0(7) . . . . ?
C54 C55 C56 C57 0.5(9) . . . . ?
C55 C54 C59 C58 1.9(8) . . . . ?
C55 C56 C57 C58 -0.1(9) . . . . ?
C56 C57 C58 C59 0.6(9) . . . . ?
C57 C58 C59 C54 -1.6(9) . . . . ?
C59 C54 C55 C56 -1.4(8) . . . . ?
C61 C62 C63 N7 0.4(5) . . . . ?
C61 C62 C63 C64 178.7(4) . . . . ?
C62 C61 C154 N7 -1.3(5) . . . . ?
C62 C61 C154 C53 178.5(4) . . . . ?
C62 C63 C64 C65 1.5(6) . . . . ?
C62 C63 C64 C72 179.8(4) . . . . ?
C63 N7 C154 C53 -178.3(4) . . . . ?
C63 N7 C154 C61 1.5(5) . . . . ?
C63 C64 C65 C67 -93.5(6) . . . . ?
C63 C64 C65 C71 85.4(6) . . . . ?
C63 C64 C72 N6 -2.9(7) . . . . ?
C63 C64 C72 C73 177.6(4) . . . . ?
C64 C65 C67 C68 179.7(5) . . . . ?
C64 C65 C71 C70 179.4(5) . . . . ?
C64 C72 C73 C74 -180.0(4) . . . . ?
C65 C64 C72 N6 175.3(4) . . . . ?
C65 C64 C72 C73 -4.1(7) . . . . ?
C65 C67 C68 C69 0.4(9) . . . . ?
C67 C65 C71 C70 -1.6(8) . . . . ?
C67 C68 C69 C70 -0.5(9) . . . . ?
C68 C69 C70 C71 -0.3(10) . . . . ?
C69 C70 C71 C65 1.4(9) . . . . ?
C71 C65 C67 C68 0.7(8) . . . . ?
C72 N6 C75 C74 -0.5(5) . . . . ?
C72 N6 C75 C76 178.9(4) . . . . ?
C72 C64 C65 C67 88.0(6) . . . . ?
C72 C64 C65 C71 -93.0(6) . . . . ?
C72 C73 C74 C75 -0.8(5) . . . . ?
C73 C74 C75 N6 0.9(5) . . . . ?
C73 C74 C75 C76 -178.6(4) . . . . ?
C74 C75 C76 C77 6.2(7) . . . . ?
C74 C75 C76 C83 -177.0(4) . . . . ?
C75 N6 C72 C64 -179.5(4) . . . . ?
C75 N6 C72 C73 0.0(5) . . . . ?
C75 C76 C77 C78 59.1(6) . . . . ?
C75 C76 C77 C82 -125.1(5) . . . . ?
C75 C76 C83 N5 4.1(7) . . . . ?
C75 C76 C83 C84 -174.4(4) . . . . ?
C76 C77 C78 C79 173.4(5) . . . . ?
C76 C77 C82 C81 -171.9(5) . . . . ?
C76 C83 C84 C85 179.1(4) . . . . ?
C77 C76 C83 N5 -179.1(4) . . . . ?
C77 C76 C83 C84 2.4(6) . . . . ?
C77 C78 C79 C80 -0.7(8) . . . . ?
C78 C77 C82 C81 4.0(8) . . . . ?
C78 C79 C80 C81 2.5(9) . . . . ?
C79 C80 C81 C82 -1.0(9) . . . . ?
C80 C81 C82 C77 -2.4(9) . . . . ?
C82 C77 C78 C79 -2.5(8) . . . . ?
C83 N5 C41 C42 175.9(4) . . . . ?
C83 N5 C41 C85 -0.1(4) . . . . ?
C83 C76 C77 C78 -117.9(5) . . . . ?
C83 C76 C77 C82 57.9(6) . . . . ?
C83 C84 C85 C41 -0.5(5) . . . . ?
C85 C41 C42 C43 -4.7(6) . . . . ?
C85 C41 C42 C49 172.4(4) . . . . ?
C86 N10 C127 C120 -176.6(5) . . . . ?
C86 N10 C127 C128 2.1(5) . . . . ?
C86 C87 C88 C89 108.2(6) . . . . ?
C86 C87 C88 C93 -71.5(7) . . . . ?
C86 C87 C94 N11 3.5(8) . . . . ?
C86 C87 C94 C95 179.2(5) . . . . ?
C87 C86 C129 C128 -175.4(5) . . . . ?
C87 C88 C89 C90 -179.1(6) . . . . ?
C87 C88 C93 C92 179.0(6) . . . . ?
C87 C94 C95 C96 -175.0(5) . . . . ?
C88 C87 C94 N11 -179.8(4) . . . . ?
C88 C87 C94 C95 -4.1(7) . . . . ?
C88 C89 C90 C91 -0.1(12) . . . . ?
C89 C88 C93 C92 -0.7(9) . . . . ?
C89 C90 C91 C92 -0.2(13) . . . . ?
C90 C91 C92 C93 0.1(12) . . . . ?
C91 C92 C93 C88 0.4(10) . . . . ?
C93 C88 C89 C90 0.6(10) . . . . ?
C94 N11 C97 C96 1.3(5) . . . . ?
C94 N11 C97 C98 -177.1(5) . . . . ?
C94 C87 C88 C89 -68.8(7) . . . . ?
C94 C87 C88 C93 111.6(6) . . . . ?
C94 C95 C96 C97 -0.5(6) . . . . ?
C95 C96 C97 N11 -0.5(6) . . . . ?
C95 C96 C97 C98 177.8(5) . . . . ?
C96 C97 C98 C99 -10.1(8) . . . . ?
C96 C97 C98 C105 173.3(5) . . . . ?
C97 N11 C94 C87 174.7(5) . . . . ?
C97 N11 C94 C95 -1.5(5) . . . . ?
C97 C98 C99 C100 115.5(6) . . . . ?
C97 C98 C99 C104 -69.4(6) . . . . ?
C97 C98 C105 N8 2.2(8) . . . . ?
C97 C98 C105 C106 175.5(5) . . . . ?
C98 C99 C100 C101 175.2(5) . . . . ?
C98 C99 C104 C103 -175.5(6) . . . . ?
C98 C105 C106 C107 -174.5(5) . . . . ?
C99 C98 C105 N8 -174.5(4) . . . . ?
C99 C98 C105 C106 -1.1(7) . . . . ?
C99 C100 C101 C102 -0.6(9) . . . . ?
C100 C99 C104 C103 -0.2(9) . . . . ?
C100 C101 C102 C103 1.3(11) . . . . ?
C101 C102 C103 C104 -1.5(12) . . . . ?
C102 C103 C104 C99 0.9(11) . . . . ?
C104 C99 C100 C101 0.0(8) . . . . ?
C105 N8 C108 C107 0.9(5) . . . . ?
C105 N8 C108 C109 -175.3(4) . . . . ?
C105 C98 C99 C100 -67.7(6) . . . . ?
C105 C98 C99 C104 107.5(6) . . . . ?
C105 C106 C107 C108 0.8(6) . . . . ?
C106 C107 C108 N8 -1.1(5) . . . . ?
C106 C107 C108 C109 175.2(5) . . . . ?
C107 C108 C109 C110 -4.4(7) . . . . ?
C107 C108 C109 C116 -177.9(5) . . . . ?
C108 N8 C105 C98 173.8(4) . . . . ?
C108 N8 C105 C106 -0.4(5) . . . . ?
C108 C109 C110 C111 -93.7(6) . . . . ?
C108 C109 C110 C115 78.4(7) . . . . ?
C108 C109 C116 N9 8.6(8) . . . . ?
C108 C109 C116 C117 -173.3(5) . . . . ?
C109 C110 C111 C112 171.6(5) . . . . ?
C109 C110 C115 C114 -171.8(6) . . . . ?
C109 C116 C117 C118 -177.4(5) . . . . ?
C110 C109 C116 N9 -164.6(4) . . . . ?
C110 C109 C116 C117 13.5(7) . . . . ?
C110 C111 C112 C113 1.3(10) . . . . ?
C111 C110 C115 C114 0.3(9) . . . . ?
C111 C112 C113 C114 -1.2(10) . . . . ?
C112 C113 C114 C115 0.7(11) . . . . ?
C113 C114 C115 C110 -0.3(11) . . . . ?
C115 C110 C111 C112 -0.8(9) . . . . ?
C116 N9 C119 C118 4.1(5) . . . . ?
C116 N9 C119 C120 -173.8(4) . . . . ?
C116 C109 C110 C111 80.2(6) . . . . ?
C116 C109 C110 C115 -107.8(6) . . . . ?
C116 C117 C118 C119 1.5(6) . . . . ?
C117 C118 C119 N9 -3.5(6) . . . . ?
C117 C118 C119 C120 174.3(5) . . . . ?
C118 C119 C120 C121 -0.5(7) . . . . ?
C118 C119 C120 C127 179.0(5) . . . . ?
C119 N9 C116 C109 175.2(4) . . . . ?
C119 N9 C116 C117 -3.2(5) . . . . ?
C119 C120 C121 C122 -76.3(7) . . . . ?
C119 C120 C121 C126 104.2(6) . . . . ?
C119 C120 C127 N10 2.0(8) . . . . ?
C119 C120 C127 C128 -176.5(5) . . . . ?
C120 C121 C122 C123 177.0(6) . . . . ?
C120 C121 C126 C125 -176.1(6) . . . . ?
C120 C127 C128 C129 176.9(5) . . . . ?
C121 C120 C127 N10 -178.6(4) . . . . ?
C121 C120 C127 C128 3.0(7) . . . . ?
C121 C122 C123 C124 0.3(11) . . . . ?
C122 C121 C126 C125 4.4(10) . . . . ?
C122 C123 C124 C125 2.2(12) . . . . ?
C123 C124 C125 C126 -1.3(12) . . . . ?
C124 C125 C126 C121 -2.1(11) . . . . ?
C126 C121 C122 C123 -3.5(10) . . . . ?
C127 N10 C86 C87 174.3(5) . . . . ?
C127 N10 C86 C129 -1.6(5) . . . . ?
C127 C120 C121 C122 104.1(6) . . . . ?
C127 C120 C121 C126 -75.3(7) . . . . ?
C127 C128 C129 C86 0.8(6) . . . . ?
C129 C86 C87 C88 -0.8(7) . . . . ?
C129 C86 C87 C94 175.8(5) . . . . ?
C131 C132 C133 C134 178.9(4) . . . . ?
C131 C132 C137 C136 -176.2(4) . . . . ?
C131 C138 C139 C140 -178.3(4) . . . . ?
C132 C131 C138 N12 175.3(4) . . . . ?
C132 C131 C138 C139 -4.4(6) . . . . ?
C132 C131 C175 N15 -170.7(4) . . . . ?
C132 C131 C175 C174 8.6(6) . . . . ?
C132 C133 C134 C135 -2.4(7) . . . . ?
C133 C132 C137 C136 1.6(6) . . . . ?
C133 C134 C135 C136 1.1(7) . . . . ?
C134 C135 C136 C137 1.5(7) . . . . ?
C135 C136 C137 C132 -2.9(7) . . . . ?
C137 C132 C133 C134 1.0(6) . . . . ?
C138 N12 C141 C140 -0.3(4) . . . . ?
C138 N12 C141 C142 175.0(4) . . . . ?
C138 C131 C132 C133 -124.9(4) . . . . ?
C138 C131 C132 C137 53.0(6) . . . . ?
C138 C131 C175 N15 5.5(7) . . . . ?
C138 C131 C175 C174 -175.2(4) . . . . ?
C138 C139 C140 C141 -2.1(5) . . . . ?
C139 C140 C141 N12 1.6(5) . . . . ?
C139 C140 C141 C142 -173.9(4) . . . . ?
C140 C141 C142 C143 -9.6(6) . . . . ?
C140 C141 C142 C149 170.0(4) . . . . ?
C141 N12 C138 C131 179.3(4) . . . . ?
C141 N12 C138 C139 -1.0(4) . . . . ?
C141 C142 C143 C144 94.6(5) . . . . ?
C141 C142 C143 C148 -81.2(6) . . . . ?
C141 C142 C149 N13 5.0(7) . . . . ?
C141 C142 C149 C150 -174.6(4) . . . . ?
C142 C143 C144 C145 -175.2(5) . . . . ?
C142 C143 C148 C147 177.4(6) . . . . ?
C142 C149 C150 C151 -179.6(4) . . . . ?
C143 C142 C149 N13 -175.4(4) . . . . ?
C143 C142 C149 C150 5.0(6) . . . . ?
C143 C144 C145 C146 -1.0(9) . . . . ?
C144 C143 C148 C147 1.5(9) . . . . ?
C144 C145 C146 C147 -0.9(10) . . . . ?
C145 C146 C147 C148 3.1(11) . . . . ?
C146 C147 C148 C143 -3.4(11) . . . . ?
C148 C143 C144 C145 0.7(8) . . . . ?
C149 N13 C152 C151 0.3(5) . . . . ?
C149 N13 C152 C153 -178.2(4) . . . . ?
C149 C142 C143 C144 -85.1(6) . . . . ?
C149 C142 C143 C148 99.2(6) . . . . ?
C149 C150 C151 C152 -0.6(5) . . . . ?
C150 C151 C152 N13 0.2(5) . . . . ?
C150 C151 C152 C153 178.7(4) . . . . ?
C151 C152 C153 C155 4.1(7) . . . . ?
C151 C152 C153 C161 -177.8(5) . . . . ?
C152 N13 C149 C142 179.7(4) . . . . ?
C152 N13 C149 C150 -0.6(5) . . . . ?
C152 C153 C155 C156 72.8(6) . . . . ?
C152 C153 C155 C160 -108.6(6) . . . . ?
C152 C153 C161 N14 -2.5(7) . . . . ?
C152 C153 C161 C162 -179.6(4) . . . . ?
C153 C155 C156 C157 177.4(6) . . . . ?
C153 C155 C160 C159 -179.6(6) . . . . ?
C153 C161 C162 C163 176.8(4) . . . . ?
C154 N7 C63 C62 -1.1(5) . . . . ?
C154 N7 C63 C64 -179.4(4) . . . . ?
C154 C53 C54 C55 103.7(5) . . . . ?
C154 C53 C54 C59 -75.7(6) . . . . ?
C154 C61 C62 C63 0.5(5) . . . . ?
C155 C153 C161 N14 175.6(4) . . . . ?
C155 C153 C161 C162 -1.5(7) . . . . ?
C155 C156 C157 C158 3.5(11) . . . . ?
C156 C155 C160 C159 -0.9(10) . . . . ?
C156 C157 C158 C159 -3.2(11) . . . . ?
C157 C158 C159 C160 0.9(12) . . . . ?
C158 C159 C160 C155 1.2(12) . . . . ?
C160 C155 C156 C157 -1.3(9) . . . . ?
C161 N14 C164 C163 -0.7(5) . . . . ?
C161 N14 C164 C165 178.9(4) . . . . ?
C161 C153 C155 C156 -105.5(6) . . . . ?
C161 C153 C155 C160 73.1(7) . . . . ?
C161 C162 C163 C164 0.2(5) . . . . ?
C162 C163 C164 N14 0.3(5) . . . . ?
C162 C163 C164 C165 -179.3(4) . . . . ?
C163 C164 C165 C166 2.2(7) . . . . ?
C163 C164 C165 C172 179.2(4) . . . . ?
C164 N14 C161 C153 -176.6(4) . . . . ?
C164 N14 C161 C162 0.8(5) . . . . ?
C164 C165 C166 C167 -103.2(6) . . . . ?
C164 C165 C166 C171 79.4(6) . . . . ?
C164 C165 C172 N15 -2.5(7) . . . . ?
C164 C165 C172 C173 -179.3(4) . . . . ?
C165 C166 C167 C168 -177.9(5) . . . . ?
C165 C166 C171 C170 177.4(5) . . . . ?
C165 C172 C173 C174 176.8(4) . . . . ?
C166 C165 C172 N15 174.6(4) . . . . ?
C166 C165 C172 C173 -2.3(7) . . . . ?
C166 C167 C168 C169 0.0(9) . . . . ?
C167 C166 C171 C170 -0.1(8) . . . . ?
C167 C168 C169 C170 1.1(10) . . . . ?
C168 C169 C170 C171 -1.7(9) . . . . ?
C169 C170 C171 C166 1.1(8) . . . . ?
C171 C166 C167 C168 -0.5(8) . . . . ?
C172 N15 C175 C131 177.5(4) . . . . ?
C172 N15 C175 C174 -1.9(5) . . . . ?
C172 C165 C166 C167 79.5(6) . . . . ?
C172 C165 C166 C171 -97.9(5) . . . . ?
C172 C173 C174 C175 -0.7(5) . . . . ?
C173 C174 C175 N15 1.6(5) . . . . ?
C173 C174 C175 C131 -177.8(4) . . . . ?
C175 N15 C172 C165 -175.8(4) . . . . ?
C175 N15 C172 C173 1.5(5) . . . . ?
C175 C131 C132 C133 51.6(5) . . . . ?
C175 C131 C132 C137 -130.6(4) . . . . ?
C175 C131 C138 N12 -0.9(7) . . . . ?
C175 C131 C138 C139 179.4(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 121 electrons were found in a volume of 401 cubic angstroms in 1 void per unit cell. 
The crystallization solvent was CHCl3/hexane and this is consistent with the presence of roughly 2CHCl3 per unit cell which account for 116 electrons per unit cell
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 400.8 120.9 '2 CHCl3'

_smtbx_masks_void_probe_radius   1.3
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
