# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_fd906neu
_database_code_depnum_ccdc_archive 'CCDC 2062807'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;Institute of Inorganic Chemistry University of Kiel
Germany
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H112 Cu3 N12 O20 S8 Sb2'
_chemical_formula_weight         1651.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   15.5565(4)
_cell_length_b                   15.5565(4)
_cell_length_c                   48.5419(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10173.5(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    29620
_cell_measurement_theta_min      1.729
_cell_measurement_theta_max      27.005

_exptl_crystal_description       block
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             5166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.027
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5805
_exptl_absorpt_correction_T_max  0.8025
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29620
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2478
_reflns_number_gt                2270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+19.1477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2478
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.666667 0.333333 0.68432(2) 0.03112(14) Uani 1 3 d S T P . .
S1 S 0.69912(6) 0.48877(5) 0.69942(2) 0.03755(19) Uani 1 1 d . . . . .
S2 S 0.666667 0.333333 0.63646(3) 0.0356(3) Uani 1 3 d S T P . .
Cu1 Cu 0.833333 0.666667 0.666667 0.03696(17) Uani 1 2 d S . P . .
N1 N 0.82914(18) 0.57912(17) 0.63529(5) 0.0350(5) Uani 1 1 d . . . . .
H1 H 0.789309 0.509466 0.642225 0.042 Uiso 1 1 calc R U . . .
C1 C 0.7695(2) 0.5878(2) 0.61287(6) 0.0394(6) Uani 1 1 d . . . . .
H1A H 0.746282 0.531012 0.600049 0.047 Uiso 1 1 calc R U . . .
H1B H 0.809973 0.649917 0.602375 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6820(2) 0.5887(2) 0.62613(6) 0.0405(6) Uani 1 1 d . . . . .
H2A H 0.643008 0.600342 0.612016 0.049 Uiso 1 1 calc R U . . .
H2B H 0.638120 0.523954 0.635068 0.049 Uiso 1 1 calc R U . . .
N2 N 0.72068(17) 0.66919(17) 0.64692(5) 0.0354(5) Uani 1 1 d . . . . .
H2 H 0.750523 0.733081 0.636454 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6414(2) 0.6665(2) 0.66434(6) 0.0401(7) Uani 1 1 d . . . . .
H3A H 0.608273 0.603309 0.674757 0.048 Uiso 1 1 calc R U . . .
H3B H 0.591043 0.669251 0.652490 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6835(2) 0.7530(2) 0.68435(6) 0.0426(7) Uani 1 1 d . . . . .
H4A H 0.627948 0.758979 0.692203 0.051 Uiso 1 1 calc R U . . .
H4B H 0.726592 0.814793 0.674045 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7431(2) 0.7440(2) 0.70788(6) 0.0399(6) Uani 1 1 d . . . . .
H5A H 0.757139 0.796054 0.721746 0.048 Uiso 1 1 calc R U . . .
H5B H 0.703330 0.678603 0.716910 0.048 Uiso 1 1 calc R U . . .
O1 O 0.70356(18) 0.81787(19) 0.61057(5) 0.0538(6) Uani 1 1 d . . . . .
H1O H 0.751663 0.875089 0.613425 0.081 Uiso 1 1 d R U . . .
H2O H 0.656123 0.819939 0.618165 0.081 Uiso 1 1 d R U . . .
O2 O 0.4198(2) 0.8543(3) 0.59673(6) 0.0650(8) Uani 1 1 d . . . . .
H3O H 0.417008 0.839891 0.579946 0.098 Uiso 1 1 d R U . . .
H4O H 0.360428 0.822041 0.601946 0.098 Uiso 1 1 d R U . . .
O3 O 0.5133(2) 0.7674(2) 0.62248(6) 0.0629(7) Uani 1 1 d . . . . .
H5O H 0.495342 0.799211 0.612271 0.094 Uiso 1 1 d R U . . .
H6O H 0.490362 0.764311 0.638361 0.094 Uiso 1 1 d R U . . .
O4 O 0.4303(7) 0.7175(6) 0.67249(16) 0.0549(19) Uani 0.3333 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 S2 2.3235(13) . ?
Sb1 S1 2.3277(7) 3_665 ?
Sb1 S1 2.3278(7) . ?
Sb1 S1 2.3278(7) 2_655 ?
Cu1 N2 2.015(2) . ?
Cu1 N2 2.015(2) 25_666 ?
Cu1 N1 2.022(2) . ?
Cu1 N1 2.023(2) 25_666 ?
N1 C5 1.476(4) 25_666 ?
N1 C1 1.479(4) . ?
C1 C2 1.513(4) . ?
C2 N2 1.482(4) . ?
N2 C3 1.479(4) . ?
C3 C4 1.517(4) . ?
C4 C5 1.521(4) . ?

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
S2 Sb1 S1 108.350(19) . 3_665 ?
S2 Sb1 S1 108.35(2) . . ?
S1 Sb1 S1 110.569(19) 3_665 . ?
S2 Sb1 S1 108.35(2) . 2_655 ?
S1 Sb1 S1 110.571(19) 3_665 2_655 ?
S1 Sb1 S1 110.568(19) . 2_655 ?
N2 Cu1 N2 180.00(12) . 25_666 ?
N2 Cu1 N1 85.37(10) . . ?
N2 Cu1 N1 94.63(10) 25_666 . ?
N2 Cu1 N1 94.63(10) . 25_666 ?
N2 Cu1 N1 85.37(10) 25_666 25_666 ?
N1 Cu1 N1 180.0 . 25_666 ?
C5 N1 C1 112.8(2) 25_666 . ?
C5 N1 Cu1 118.41(18) 25_666 . ?
C1 N1 Cu1 107.63(18) . . ?
N1 C1 C2 107.2(2) . . ?
N2 C2 C1 108.0(2) . . ?
C3 N2 C2 112.6(2) . . ?
C3 N2 Cu1 116.64(19) . . ?
C2 N2 Cu1 107.30(18) . . ?
N2 C3 C4 110.9(2) . . ?
C3 C4 C5 114.3(3) . . ?
N1 C5 C4 111.6(2) 25_666 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 S2 1.00 2.45 3.369(2) 152.6 . yes
N2 H2 S1 1.00 2.93 3.480(2) 115.8 25_666 yes
N2 H2 O1 1.00 2.19 3.025(3) 139.4 . yes
C3 H3A S1 0.99 3.02 3.719(3) 128.5 . yes
O1 H1O S1 0.84 2.45 3.271(3) 165.4 27_556 yes
O1 H2O O3 0.84 1.96 2.719(4) 150.1 . yes
O2 H3O S1 0.84 2.42 3.241(3) 164.8 29 yes
O2 H4O O3 0.84 2.00 2.825(4) 167.3 2_665 yes
O3 H5O O2 0.84 1.92 2.733(4) 162.0 . yes
O3 H6O O4 0.84 1.86 2.675(8) 162.5 . yes
O3 H6O O4 0.84 2.29 2.853(8) 124.9 26_456 yes
O3 H6O O4 0.84 2.04 2.771(8) 145.6 27_556 yes

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_db1501c
_database_code_depnum_ccdc_archive 'CCDC 2062809'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;Institute of Inorganic Chemistry University of Kiel
Germany
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H86 N12 O8 S8 Sb2 Zn3'
_chemical_formula_weight         1439.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6285(2)
_cell_length_b                   23.7045(5)
_cell_length_c                   11.9837(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.130(2)
_cell_angle_gamma                90
_cell_volume                     2914.55(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    46226
_cell_measurement_theta_min      1.781
_cell_measurement_theta_max      28.001

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.468
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4640
_exptl_absorpt_correction_T_max  0.7788
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46226
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.718
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7024
_reflns_number_gt                6224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+2.4011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7024
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.65566(2) 0.63363(2) 0.82366(2) 0.03535(10) Uani 1 1 d . . . . .
S1 S 0.44783(9) 0.67495(4) 0.79335(7) 0.03913(19) Uani 1 1 d . . . . .
S2 S 0.69406(9) 0.58617(4) 0.99876(7) 0.0408(2) Uani 1 1 d . . . . .
S3 S 0.65420(10) 0.57007(4) 0.67661(8) 0.0431(2) Uani 1 1 d . . . . .
S4 S 0.80523(10) 0.70627(4) 0.84162(8) 0.0424(2) Uani 1 1 d . . . . .
Zn1 Zn 0.41368(4) 0.72206(2) 0.61254(3) 0.03546(11) Uani 1 1 d . . . . .
N1 N 0.3269(3) 0.79714(13) 0.6507(2) 0.0422(6) Uani 1 1 d . . . . .
H1 H 0.290507 0.817577 0.576206 0.051 Uiso 1 1 calc R U . . .
C1 C 0.4364(5) 0.83071(16) 0.7198(3) 0.0519(10) Uani 1 1 d . . . . .
H1A H 0.471037 0.813151 0.796658 0.062 Uiso 1 1 calc R U . . .
H1B H 0.406663 0.869364 0.731148 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5421(4) 0.83284(15) 0.6549(4) 0.0505(9) Uani 1 1 d . . . . .
H2A H 0.509329 0.853265 0.580971 0.061 Uiso 1 1 calc R U . . .
H2B H 0.619154 0.853321 0.701670 0.061 Uiso 1 1 calc R U . . .
N2 N 0.5796(3) 0.77498(12) 0.6321(3) 0.0408(6) Uani 1 1 d . . . . .
H2 H 0.642105 0.762431 0.705569 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6548(4) 0.77381(17) 0.5441(4) 0.0502(9) Uani 1 1 d . . . . .
H3A H 0.739130 0.793276 0.574980 0.060 Uiso 1 1 calc R U . . .
H3B H 0.606024 0.794552 0.474491 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6802(4) 0.71372(18) 0.5101(3) 0.0509(9) Uani 1 1 d . . . . .
H4A H 0.749426 0.714681 0.468667 0.061 Uiso 1 1 calc R U . . .
H4B H 0.713339 0.691306 0.581457 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5620(4) 0.68395(18) 0.4345(3) 0.0477(8) Uani 1 1 d . . . . .
H5A H 0.516368 0.709992 0.372512 0.057 Uiso 1 1 calc R U . . .
H5B H 0.591574 0.651001 0.397337 0.057 Uiso 1 1 calc R U . . .
N3 N 0.4697(3) 0.66468(12) 0.4993(2) 0.0397(6) Uani 1 1 d . . . . .
H3 H 0.515126 0.633213 0.549502 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3516(4) 0.63931(16) 0.4237(3) 0.0474(9) Uani 1 1 d . . . . .
H6A H 0.371079 0.600495 0.402733 0.057 Uiso 1 1 calc R U . . .
H6B H 0.323332 0.661606 0.351636 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2424(4) 0.63769(16) 0.4842(3) 0.0479(9) Uani 1 1 d . . . . .
H7A H 0.161151 0.623832 0.430279 0.057 Uiso 1 1 calc R U . . .
H7B H 0.265784 0.611822 0.551261 0.057 Uiso 1 1 calc R U . . .
N4 N 0.2229(3) 0.69515(13) 0.5231(2) 0.0414(6) Uani 1 1 d . . . . .
H4 H 0.192249 0.719438 0.452971 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1258(4) 0.6988(2) 0.5909(4) 0.0538(10) Uani 1 1 d . . . . .
H8A H 0.155637 0.675899 0.662069 0.065 Uiso 1 1 calc R U . . .
H8B H 0.042030 0.682876 0.545207 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1045(4) 0.7594(2) 0.6238(4) 0.0558(10) Uani 1 1 d . . . . .
H9A H 0.078360 0.781996 0.552065 0.067 Uiso 1 1 calc R U . . .
H9B H 0.030716 0.759885 0.659988 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2198(5) 0.78802(18) 0.7052(3) 0.0518(9) Uani 1 1 d . . . . .
H10A H 0.191774 0.824792 0.729669 0.062 Uiso 1 1 calc R U . . .
H10B H 0.251293 0.764440 0.775156 0.062 Uiso 1 1 calc R U . . .
Zn2 Zn 0.52039(8) 0.51619(3) 0.98675(7) 0.03707(18) Uani 0.5 1 d . . P . .
N11 N 0.6456(3) 0.44647(14) 1.0845(3) 0.0466(7) Uani 1 1 d . . . . .
H11 H 0.589650 0.416012 1.103783 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7097(4) 0.42635(16) 0.9976(3) 0.0474(8) Uani 1 1 d . . . . .
H11A H 0.758221 0.391183 1.024955 0.057 Uiso 1 1 calc R U . . .
H11B H 0.772696 0.454997 0.985625 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6084(4) 0.41527(16) 0.8842(3) 0.0478(9) Uani 1 1 d . . . . .
H12A H 0.652138 0.404338 0.823868 0.057 Uiso 1 1 calc R U . . .
H12B H 0.550641 0.383939 0.893937 0.057 Uiso 1 1 calc R U . . .
N12 N 0.5314(3) 0.46661(13) 0.8489(3) 0.0434(7) Uani 1 1 d . . . . .
H12 H 0.589277 0.489366 0.812451 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4148(4) 0.45820(16) 0.7516(3) 0.0461(8) Uani 1 1 d . . . . .
H13A H 0.360248 0.428092 0.772058 0.055 Uiso 1 1 calc R U . . .
H13B H 0.442454 0.445511 0.682956 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3338(4) 0.51172(17) 0.7214(3) 0.0496(9) Uani 1 1 d . . . . .
H14A H 0.391817 0.542390 0.708924 0.059 Uiso 1 1 calc R U . . .
H14B H 0.267876 0.505396 0.647107 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2639(4) 0.53185(16) 0.8088(3) 0.0454(8) Uani 1 1 d . . . . .
H15A H 0.201879 0.562064 0.773701 0.054 Uiso 1 1 calc R U . . .
H15B H 0.213083 0.500202 0.828873 0.054 Uiso 1 1 calc R U . . .
O1 O 1.0197(5) 0.6234(2) 0.7928(5) 0.1046(16) Uani 1 1 d . . . . .
H1O1 H 0.935403 0.637644 0.793573 0.157 Uiso 1 1 d R U . . .
H2O1 H 1.020923 0.597334 0.854424 0.157 Uiso 1 1 d R U . . .
O2 O 0.8672(6) 0.4671(2) 0.7793(5) 0.1197(19) Uani 1 1 d . . . . .
H1O2 H 0.915588 0.456446 0.725232 0.180 Uiso 1 1 d R U . . .
H2O2 H 0.801068 0.494006 0.744662 0.180 Uiso 1 1 d R U . . .
O3 O 1.0065(8) 0.4671(4) 0.6165(7) 0.177(4) Uani 1 1 d . . . . .
H1O3 H 1.035656 0.442103 0.565431 0.265 Uiso 1 1 d R U . . .
O4 O 1.0849(8) 0.4190(3) 0.4294(7) 0.086(3) Uani 0.5 1 d . . P . .
H1O4 H 1.168129 0.426026 0.414815 0.130 Uiso 0.5 1 d R U P . .
H2O4 H 1.033356 0.397326 0.366135 0.130 Uiso 0.5 1 d R U P . .
O5 O 0.9744(7) 0.5395(3) 0.9637(8) 0.073(2) Uani 0.5 1 d . . P A -1


_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 S4 2.3153(9) . ?
Sb1 S3 2.3154(9) . ?
Sb1 S2 2.3213(8) . ?
Sb1 S1 2.3563(9) . ?
S1 Zn1 2.3798(8) . ?
S2 Zn2 2.4578(12) . ?
Zn1 N1 2.109(3) . ?
Zn1 N3 2.114(3) . ?
Zn1 N2 2.126(3) . ?
Zn1 N4 2.130(3) . ?
N1 C10 1.469(5) . ?
N1 C1 1.474(5) . ?
C1 C2 1.525(6) . ?
C2 N2 1.473(5) . ?
N2 C3 1.481(5) . ?
C3 C4 1.525(6) . ?
C4 C5 1.517(6) . ?
C5 N3 1.473(5) . ?
N3 C6 1.472(5) . ?
C6 C7 1.520(6) . ?
C7 N4 1.472(5) . ?
N4 C8 1.474(5) . ?
C8 C9 1.522(6) . ?
C9 C10 1.513(7) . ?
Zn2 N11 1.960(4) 3_667 ?
Zn2 N12 2.056(3) . ?
Zn2 N12 2.217(3) 3_667 ?
Zn2 N11 2.250(4) . ?
N11 C11 1.466(5) . ?
N11 C15 1.477(5) 3_667 ?
C11 C12 1.520(6) . ?
C12 N12 1.466(5) . ?
N12 C13 1.476(5) . ?
C13 C14 1.523(6) . ?
C14 C15 1.511(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Sb1 S3 115.01(3) . . ?
S4 Sb1 S2 108.78(3) . . ?
S3 Sb1 S2 109.72(3) . . ?
S4 Sb1 S1 107.36(3) . . ?
S3 Sb1 S1 109.48(3) . . ?
S2 Sb1 S1 106.10(3) . . ?
Sb1 S1 Zn1 104.45(3) . . ?
Sb1 S2 Zn2 108.78(4) . . ?
N1 Zn1 N3 153.45(11) . . ?
N1 Zn1 N2 82.84(13) . . ?
N3 Zn1 N2 94.92(12) . . ?
N1 Zn1 N4 87.07(13) . . ?
N3 Zn1 N4 82.81(12) . . ?
N2 Zn1 N4 152.32(11) . . ?
N1 Zn1 S1 99.80(8) . . ?
N3 Zn1 S1 106.33(8) . . ?
N2 Zn1 S1 104.56(8) . . ?
N4 Zn1 S1 102.52(8) . . ?
C10 N1 C1 114.8(3) . . ?
C10 N1 Zn1 113.9(2) . . ?
C1 N1 Zn1 104.6(2) . . ?
N1 C1 C2 108.1(3) . . ?
N2 C2 C1 109.5(3) . . ?
C2 N2 C3 111.8(3) . . ?
C2 N2 Zn1 108.3(2) . . ?
C3 N2 Zn1 119.8(2) . . ?
N2 C3 C4 111.9(3) . . ?
C5 C4 C3 114.7(4) . . ?
N3 C5 C4 113.0(3) . . ?
C6 N3 C5 112.4(3) . . ?
C6 N3 Zn1 108.6(2) . . ?
C5 N3 Zn1 118.5(2) . . ?
N3 C6 C7 110.6(3) . . ?
N4 C7 C6 108.4(3) . . ?
C7 N4 C8 114.0(3) . . ?
C7 N4 Zn1 104.0(2) . . ?
C8 N4 Zn1 114.6(2) . . ?
N4 C8 C9 111.8(3) . . ?
C10 C9 C8 116.1(4) . . ?
N1 C10 C9 111.7(3) . . ?
N11 Zn2 N12 98.15(13) 3_667 . ?
N11 Zn2 N12 84.26(13) 3_667 3_667 ?
N12 Zn2 N12 153.99(5) . 3_667 ?
N11 Zn2 N11 154.41(6) 3_667 . ?
N12 Zn2 N11 81.29(12) . . ?
N12 Zn2 N11 85.57(12) 3_667 . ?
N11 Zn2 S2 107.31(10) 3_667 . ?
N12 Zn2 S2 103.50(10) . . ?
N12 Zn2 S2 100.41(9) 3_667 . ?
N11 Zn2 S2 97.59(9) . . ?
C11 N11 C15 114.2(3) . 3_667 ?
C11 N11 Zn2 101.0(2) . . ?
C15 N11 Zn2 111.0(2) 3_667 . ?
N11 C11 C12 109.9(3) . . ?
N12 C12 C11 109.0(3) . . ?
C12 N12 C13 113.9(3) . . ?
C12 N12 Zn2 112.8(2) . . ?
C13 N12 Zn2 120.0(2) . . ?
N12 C13 C14 112.4(3) . . ?
C15 C14 C13 116.6(3) . . ?
N11 C15 C14 112.5(3) 3_667 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 S2 1.00 2.57 3.408(3) 140.9 4_575
N1 H1 S4 1.00 2.91 3.651(3) 131.4 4_575
N2 H2 S4 1.00 2.44 3.401(3) 160.6 .
C5 H5A S4 0.99 2.95 3.725(4) 136.3 4_575
N3 H3 S3 1.00 2.36 3.349(3) 169.8 .
N4 H4 S4 1.00 2.68 3.457(3) 135.0 4_575
C10 H10B S1 0.99 2.94 3.583(4) 123.1 .
N11 H11 S1 1.00 2.57 3.489(3) 153.4 3_667
N11 H11 S2 1.00 2.94 3.570(3) 121.5 3_667
C11 H11B O5 0.99 2.60 3.366(8) 134.2 3_767
N12 H12 S3 1.00 2.72 3.659(3) 157.4 .
C13 H13A S2 0.99 2.97 3.633(4) 125.4 3_667
C14 H14A S3 0.99 2.99 3.841(4) 145.2 .
C15 H15A O1 0.99 2.48 3.350(6) 146.6 1_455
C15 H15B S2 0.99 2.89 3.578(4) 127.1 3_667
O1 H1O1 S4 0.96 2.30 3.177(5) 150.9 .
O1 H2O1 O5 0.96 2.04 2.981(9) 165.3 .
O2 H1O2 O3 0.96 1.83 2.739(9) 156.7 .
O2 H2O2 S3 0.96 2.39 3.338(5) 172.1 .
O3 H1O3 O4 0.96 1.92 2.828(9) 157.5 .
O4 H1O4 S3 0.96 2.42 3.348(6) 162.6 3_766
O4 H2O4 O1 0.96 1.90 2.791(10) 152.5 3_766

_refine_diff_density_max         1.133
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.123



