# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1960359'
loop_
_audit_author_name
_audit_author_address
'LiDan Lin'
;FuZhou University
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Cl Cu3 I2 N3 O6 Sb'
_chemical_formula_weight         988.00

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'
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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   12.5861(12)
_cell_length_b                   13.0814(12)
_cell_length_c                   32.104(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5285.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7055
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_F_000             3712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    5.870
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20123
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             4626
_reflns_number_gt                3913
_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-2013 (Sheldrick, 2013)'
_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)+(0.0369P)²+45.7112P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4626
_refine_ls_number_parameters     311
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.011
_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 -0.19224(3) 0.37749(3) 0.53594(2) 0.01414(11) Uani 1 1 d . . . . .
I2 I -0.39775(3) 0.86468(3) 0.30682(2) 0.02498(12) Uani 1 1 d . . . . .
I1 I -0.34198(3) 0.60379(3) 0.22709(2) 0.02217(12) Uani 1 1 d . . . . .
Cu4 Cu -0.46187(7) 0.66728(7) 0.28930(2) 0.0263(2) Uani 1 1 d . . . . .
Cu5 Cu -0.41352(7) 0.81404(9) 0.22772(3) 0.0407(3) Uani 1 1 d . . . . .
Cu6 Cu -0.19746(8) 0.82336(11) 0.23457(3) 0.0550(3) Uani 1 1 d . . . . .
Cl1 Cl -0.28800(12) 0.87609(13) 0.18262(5) 0.0242(3) Uani 1 1 d . . . . .
O1 O -0.3444(3) 0.3662(3) 0.52052(14) 0.0234(10) Uani 1 1 d . . . . .
O2 O -0.1570(4) 0.3362(4) 0.47818(13) 0.0259(10) Uani 1 1 d . . . . .
O3 O -0.1958(4) 0.5206(3) 0.51676(14) 0.0297(11) Uani 1 1 d . . . . .
O4 O -0.2036(5) 0.2391(4) 0.55748(16) 0.0414(14) Uani 1 1 d . . . . .
N1 N -0.4180(4) 0.5985(4) 0.34326(16) 0.0223(12) Uani 1 1 d . . . . .
O5 O -0.2143(5) 0.4324(5) 0.59140(16) 0.0486(16) Uani 1 1 d . . . . .
C2 C -0.4468(5) 0.5363(5) 0.41271(19) 0.0196(13) Uani 1 1 d . . . . .
H2A H -0.4936 0.5283 0.4349 0.024 Uiso 1 1 calc R U . . .
O6 O -0.0387(4) 0.3757(6) 0.54554(17) 0.0561(19) Uani 1 1 d . . . . .
C3 C -0.4821(5) 0.5800(5) 0.37563(19) 0.0208(14) Uani 1 1 d . . . . .
H3A H -0.5536 0.5971 0.3733 0.025 Uiso 1 1 calc R U . . .
C1 C -0.3426(5) 0.5048(5) 0.41663(18) 0.0180(13) Uani 1 1 d . . . . .
C4 C -0.2960(5) 0.4588(5) 0.45630(18) 0.0176(13) Uani 1 1 d . . . . .
C10 C -0.0862(5) 0.3005(5) 0.61396(19) 0.0173(13) Uani 1 1 d . . . . .
C14 C -0.0255(5) 0.2683(5) 0.65274(19) 0.0192(13) Uani 1 1 d . . . . .
C11 C -0.1299(5) 0.2093(5) 0.5888(2) 0.0209(14) Uani 1 1 d . . . . .
H11A H -0.0711 0.1736 0.5759 0.025 Uiso 1 1 calc R U . . .
H11B H -0.1646 0.1621 0.6078 0.025 Uiso 1 1 calc R U . . .
C12 C -0.1793(5) 0.3722(5) 0.62523(19) 0.0209(14) Uani 1 1 d . . . . .
H12A H -0.2383 0.3313 0.6353 0.025 Uiso 1 1 calc R U . . .
H12B H -0.1573 0.4169 0.6477 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0204(6) 0.3416(6) 0.6782(2) 0.0317(17) Uani 1 1 d . . . . .
H5A H 0.0083 0.4104 0.6728 0.038 Uiso 1 1 calc R U . . .
C13 C -0.0046(5) 0.3581(6) 0.5862(2) 0.0276(16) Uani 1 1 d . . . . .
H13A H 0.0115 0.4233 0.5992 0.033 Uiso 1 1 calc R U . . .
H13B H 0.0606 0.3187 0.5853 0.033 Uiso 1 1 calc R U . . .
C15 C -0.0073(5) 0.1673(5) 0.6643(2) 0.0254(15) Uani 1 1 d . . . . .
H15A H -0.0381 0.1145 0.6491 0.031 Uiso 1 1 calc R U . . .
C6 C -0.2761(5) 0.5234(6) 0.3825(2) 0.0288(16) Uani 1 1 d . . . . .
H6A H -0.2049 0.5047 0.3835 0.035 Uiso 1 1 calc R U . . .
C7 C -0.3171(5) 0.5695(6) 0.3476(2) 0.0309(17) Uani 1 1 d . . . . .
H7A H -0.2712 0.5814 0.3254 0.037 Uiso 1 1 calc R U . . .
C8 C -0.2335(8) 0.3605(8) 0.4473(3) 0.059(3) Uani 1 1 d . U . . .
H8A H -0.2831 0.3041 0.4449 0.071 Uiso 1 1 calc R U . . .
H8B H -0.1976 0.3678 0.4207 0.071 Uiso 1 1 calc R U . . .
C9 C -0.3790(7) 0.4261(10) 0.4873(3) 0.077(4) Uani 1 1 d . . . . .
H9A H -0.4122 0.4870 0.4985 0.092 Uiso 1 1 calc R U . . .
H9B H -0.4335 0.3883 0.4724 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0840(5) 0.3138(7) 0.7114(2) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.1147 0.3652 0.7274 0.044 Uiso 1 1 calc R U . . .
N2 N 0.1035(4) 0.2164(6) 0.72166(18) 0.0337(15) Uani 1 1 d . . . . .
C17 C 0.0554(6) 0.1449(6) 0.6980(2) 0.0374(19) Uani 1 1 d . . . . .
H17A H 0.0654 0.0765 0.7048 0.045 Uiso 1 1 calc R U . . .
C19 C -0.2201(8) 0.5363(7) 0.4746(3) 0.055(2) Uiso 1 1 d . . . . .
H19A H -0.1545 0.5347 0.4587 0.066 Uiso 1 1 calc R U . . .
H19B H -0.2507 0.6039 0.4715 0.066 Uiso 1 1 calc R U . . .
N5 N -0.0645(4) 0.6752(4) 0.54252(16) 0.0194(11) Uani 1 1 d . . . . .
C18 C -0.0567(6) 0.6672(6) 0.5886(2) 0.0359(18) 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 O5 1.940(5) . ?
Sb1 O4 1.943(5) . ?
Sb1 O6 1.957(5) . ?
Sb1 O3 1.972(4) . ?
Sb1 O1 1.984(4) . ?
Sb1 O2 1.982(4) . ?
I2 Cu5 2.6319(11) . ?
I2 Cu5 2.7038(11) 3_455 ?
I2 Cu4 2.7633(10) . ?
I1 Cu4 2.6373(9) . ?
I1 Cu4 2.6574(10) 3_455 ?
I1 Cu5 2.8942(13) . ?
Cu4 N1 2.028(5) . ?
Cu4 Cu5 2.5385(13) 3_455 ?
Cu4 I1 2.6574(10) 3_455 ?
Cu4 Cu4 2.6996(16) 3_455 ?
Cu4 Cu5 2.8221(13) . ?
Cu5 Cl1 2.2914(18) . ?
Cu5 Cu4 2.5385(13) 3_455 ?
Cu5 Cu5 2.6048(18) 3_455 ?
Cu5 I2 2.7038(11) 3_455 ?
Cu5 Cu6 2.7310(14) . ?
Cu6 N2 1.908(6) 5_566 ?
Cu6 Cl1 2.1344(18) . ?
O1 C9 1.393(9) . ?
O2 C8 1.418(10) . ?
O3 C19 1.403(10) . ?
O4 C11 1.423(7) . ?
N1 C7 1.333(9) . ?
N1 C3 1.337(8) . ?
O5 C12 1.413(8) . ?
C2 C1 1.381(8) . ?
C2 C3 1.393(9) . ?
O6 C13 1.394(8) . ?
C1 C6 1.399(9) . ?
C1 C4 1.526(8) . ?
C4 C19 1.512(11) . ?
C4 C9 1.504(10) . ?
C4 C8 1.535(11) . ?
C10 C14 1.520(8) . ?
C10 C11 1.541(9) . ?
C10 C13 1.553(8) . ?
C10 C12 1.544(9) . ?
C14 C5 1.386(9) . ?
C14 C15 1.392(9) . ?
C5 C16 1.382(10) . ?
C15 C17 1.369(10) . ?
C6 C7 1.374(10) . ?
C16 N2 1.339(11) . ?
N2 C17 1.349(11) . ?
N2 Cu6 1.908(6) 5_566 ?
N5 C18 1.486(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
O5 Sb1 O4 90.4(2) . . ?
O5 Sb1 O6 90.1(3) . . ?
O4 Sb1 O6 90.3(3) . . ?
O5 Sb1 O3 86.1(2) . . ?
O4 Sb1 O3 173.9(2) . . ?
O6 Sb1 O3 94.7(2) . . ?
O5 Sb1 O1 96.8(2) . . ?
O4 Sb1 O1 87.1(2) . . ?
O6 Sb1 O1 172.7(3) . . ?
O3 Sb1 O1 88.33(19) . . ?
O5 Sb1 O2 172.6(3) . . ?
O4 Sb1 O2 95.5(2) . . ?
O6 Sb1 O2 85.6(2) . . ?
O3 Sb1 O2 88.4(2) . . ?
O1 Sb1 O2 87.86(19) . . ?
Cu5 I2 Cu5 58.42(4) . 3_455 ?
Cu5 I2 Cu4 63.02(3) . . ?
Cu5 I2 Cu4 55.32(3) 3_455 . ?
Cu4 I1 Cu4 61.31(3) . 3_455 ?
Cu4 I1 Cu5 61.14(3) . . ?
Cu4 I1 Cu5 54.22(3) 3_455 . ?
N1 Cu4 Cu5 133.41(16) . 3_455 ?
N1 Cu4 I1 110.58(16) . . ?
Cu5 Cu4 I1 115.38(4) 3_455 . ?
N1 Cu4 I1 106.45(15) . 3_455 ?
Cu5 Cu4 I1 67.65(3) 3_455 3_455 ?
I1 Cu4 I1 106.45(3) . 3_455 ?
N1 Cu4 Cu4 153.50(16) . 3_455 ?
Cu5 Cu4 Cu4 65.11(3) 3_455 3_455 ?
I1 Cu4 Cu4 59.71(3) . 3_455 ?
I1 Cu4 Cu4 58.97(3) 3_455 3_455 ?
N1 Cu4 I2 99.27(16) . . ?
Cu5 Cu4 I2 61.15(3) 3_455 . ?
I1 Cu4 I2 106.34(3) . . ?
I1 Cu4 I2 127.13(3) 3_455 . ?
Cu4 Cu4 I2 107.10(2) 3_455 . ?
N1 Cu4 Cu5 147.27(16) . . ?
Cu5 Cu4 Cu5 57.86(5) 3_455 . ?
I1 Cu4 Cu5 63.92(3) . . ?
I1 Cu4 Cu5 105.91(3) 3_455 . ?
Cu4 Cu4 Cu5 54.69(3) 3_455 . ?
I2 Cu4 Cu5 56.21(3) . . ?
Cl1 Cu5 Cu4 123.91(6) . 3_455 ?
Cl1 Cu5 Cu5 157.39(6) . 3_455 ?
Cu4 Cu5 Cu5 66.54(4) 3_455 3_455 ?
Cl1 Cu5 I2 117.93(6) . . ?
Cu4 Cu5 I2 116.40(4) 3_455 . ?
Cu5 Cu5 I2 62.17(4) 3_455 . ?
Cl1 Cu5 I2 105.06(5) . 3_455 ?
Cu4 Cu5 I2 63.53(3) 3_455 3_455 ?
Cu5 Cu5 I2 59.41(4) 3_455 3_455 ?
I2 Cu5 I2 113.60(4) . 3_455 ?
Cl1 Cu5 Cu6 49.35(5) . . ?
Cu4 Cu5 Cu6 131.78(6) 3_455 . ?
Cu5 Cu5 Cu6 141.99(6) 3_455 . ?
I2 Cu5 Cu6 80.56(3) . . ?
I2 Cu5 Cu6 153.75(5) 3_455 . ?
Cl1 Cu5 Cu4 146.33(6) . . ?
Cu4 Cu5 Cu4 60.20(4) 3_455 . ?
Cu5 Cu5 Cu4 55.60(3) 3_455 . ?
I2 Cu5 Cu4 60.76(3) . . ?
I2 Cu5 Cu4 105.34(4) 3_455 . ?
Cu6 Cu5 Cu4 100.87(5) . . ?
Cl1 Cu5 I1 96.76(6) . . ?
Cu4 Cu5 I1 58.13(3) 3_455 . ?
Cu5 Cu5 I1 105.30(2) 3_455 . ?
I2 Cu5 I1 102.85(4) . . ?
I2 Cu5 I1 120.22(4) 3_455 . ?
Cu6 Cu5 I1 74.52(4) . . ?
Cu4 Cu5 I1 54.93(3) . . ?
N2 Cu6 Cl1 173.7(2) 5_566 . ?
N2 Cu6 Cu5 131.61(18) 5_566 . ?
Cl1 Cu6 Cu5 54.54(5) . . ?
Cu6 Cl1 Cu5 76.11(6) . . ?
C9 O1 Sb1 116.8(4) . . ?
C8 O2 Sb1 116.2(5) . . ?
C19 O3 Sb1 116.4(5) . . ?
C11 O4 Sb1 117.3(4) . . ?
C7 N1 C3 116.2(6) . . ?
C7 N1 Cu4 118.3(4) . . ?
C3 N1 Cu4 125.4(4) . . ?
C12 O5 Sb1 117.0(4) . . ?
C1 C2 C3 120.2(6) . . ?
C13 O6 Sb1 116.9(4) . . ?
N1 C3 C2 123.1(6) . . ?
C2 C1 C6 116.4(6) . . ?
C2 C1 C4 124.0(5) . . ?
C6 C1 C4 119.5(5) . . ?
C19 C4 C1 107.6(6) . . ?
C19 C4 C9 111.9(7) . . ?
C1 C4 C9 113.4(5) . . ?
C19 C4 C8 108.1(7) . . ?
C1 C4 C8 111.7(6) . . ?
C9 C4 C8 104.0(7) . . ?
C14 C10 C11 113.2(5) . . ?
C14 C10 C13 105.8(5) . . ?
C11 C10 C13 108.1(5) . . ?
C14 C10 C12 110.9(5) . . ?
C11 C10 C12 108.7(5) . . ?
C13 C10 C12 110.0(5) . . ?
C5 C14 C15 115.5(6) . . ?
C5 C14 C10 120.1(6) . . ?
C15 C14 C10 124.4(6) . . ?
O4 C11 C10 113.0(5) . . ?
O5 C12 C10 113.3(5) . . ?
C16 C5 C14 121.0(7) . . ?
O6 C13 C10 114.5(5) . . ?
C17 C15 C14 120.6(7) . . ?
C7 C6 C1 119.4(6) . . ?
N1 C7 C6 124.6(6) . . ?
O2 C8 C4 113.8(7) . . ?
O1 C9 C4 116.7(7) . . ?
N2 C16 C5 123.1(7) . . ?
C16 N2 C17 116.0(6) . . ?
C16 N2 Cu6 123.6(5) . 5_566 ?
C17 N2 Cu6 120.3(5) . 5_566 ?
N2 C17 C15 123.7(7) . . ?
O3 C19 C4 114.5(7) . . ?

_refine_diff_density_max         2.510
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.155

_shelxl_version_number           2013-2

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1960362'
loop_
_audit_author_name
_audit_author_address
'LiDan Lin'
;FuZhou University
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H160 Cl4 Cu4 N24 O40 Sb4'
_chemical_formula_weight         3269.60

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'
Cu Cu 0.3201 1.2651 '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'
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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   7.582(5)
_cell_length_b                   29.72(2)
_cell_length_c                   15.225(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.104(10)
_cell_angle_gamma                90
_cell_volume                     3378(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2685
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.569
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5669
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             3634
_reflns_number_gt                3361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.971

_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-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+0.4721P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3634
_refine_ls_number_parameters     411
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb2 Sb 1.13739(4) -0.11161(2) 0.39907(3) 0.02818(17) Uani 1 1 d . . . . .
Cu1 Cu 0.37614(16) -0.35977(3) 0.39084(10) 0.0341(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2545(4) -0.32254(8) 0.4980(2) 0.0507(7) Uani 1 1 d . . . . .
O1 O 0.8835(11) -0.10963(19) 0.3420(8) 0.050(3) Uani 1 1 d . . . . .
O2 O 1.1672(9) -0.1679(2) 0.3359(6) 0.0442(17) Uani 1 1 d . . . . .
O3 O -0.3870(10) -0.5553(3) 0.4637(6) 0.057(2) Uani 1 1 d . . . . .
O4 O -0.3018(11) -0.5770(2) 0.2992(5) 0.050(2) Uani 1 1 d . . . . .
O6 O 1.0704(11) -0.1464(2) 0.4990(5) 0.0460(18) Uani 1 1 d . . . . .
O7 O -0.1071(12) -0.6129(2) 0.4541(8) 0.058(3) Uani 1 1 d . . . . .
O9 O 0.4919(10) -0.3954(2) 0.2973(5) 0.0409(17) Uani 1 1 d . . . . .
O10 O 0.6299(12) -0.3924(3) 0.4970(6) 0.056(2) Uani 1 1 d . . . . .
O23 O 0.1443(12) -0.3328(3) 0.2617(6) 0.064(2) Uani 1 1 d . . . . .
N1 N 0.2298(11) -0.4148(3) 0.4030(6) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.5283(11) -0.3067(2) 0.3732(6) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.7050(17) -0.3684(6) 0.6397(8) 0.088(4) Uani 1 1 d . . . . .
H3B H 0.7138 -0.3764 0.6974 0.105 Uiso 1 1 d R U . . .
N4 N -0.0150(15) -0.3345(4) 0.1224(7) 0.067(3) Uani 1 1 d . . . . .
H4A H -0.0506 -0.3513 0.0767 0.081 Uiso 1 1 d R U . . .
N5 N 0.5666(16) -0.4028(4) 0.1615(7) 0.064(3) Uani 1 1 d . . . . .
H5B H 0.5240 -0.3952 0.1045 0.077 Uiso 1 1 d R U . . .
C1 C 0.0538(15) -0.4115(3) 0.3956(10) 0.045(3) Uani 1 1 d . . . . .
H1A H 0.0013 -0.3832 0.3856 0.054 Uiso 1 1 calc R U . . .
C2 C 0.3010(14) -0.4556(3) 0.4184(9) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.4246 -0.4585 0.4241 0.054 Uiso 1 1 calc R U . . .
C3 C -0.0570(12) -0.4486(3) 0.4021(8) 0.038(3) Uani 1 1 d . . . . .
H3A H -0.1800 -0.4449 0.3977 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0197(14) -0.4915(3) 0.4154(6) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.2002(12) -0.4944(3) 0.4264(9) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.2570 -0.5219 0.4391 0.050 Uiso 1 1 calc R U . . .
C6 C -0.1083(12) -0.5326(3) 0.4135(6) 0.0295(18) Uani 1 1 d . . . . .
C8 C 0.7515(12) -0.2315(3) 0.3726(6) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.4611(13) -0.2646(3) 0.3646(9) 0.045(3) Uani 1 1 d . . . . .
H9A H 0.3380 -0.2607 0.3594 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8211(12) -0.2750(3) 0.3817(8) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.9437 -0.2799 0.3871 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5677(14) -0.2267(3) 0.3630(9) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.5158 -0.1983 0.3556 0.059 Uiso 1 1 calc R U . . .
C12 C 1.020(2) -0.1988(5) 0.3234(13) 0.086(4) Uani 1 1 d . U . . .
H12A H 1.0666 -0.2289 0.3360 0.104 Uiso 1 1 calc R U . . .
H12B H 0.9630 -0.1980 0.2612 0.104 Uiso 1 1 calc R U . . .
C13 C 0.7832(17) -0.1486(4) 0.3449(13) 0.082(4) Uani 1 1 d . U . . .
H13A H 0.7204 -0.1546 0.2849 0.098 Uiso 1 1 calc R U . . .
H13B H 0.6931 -0.1425 0.3813 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8791(11) -0.1905(3) 0.3793(6) 0.0286(19) Uani 1 1 d . . . . .
C15 C -0.158(2) -0.5462(5) 0.3167(9) 0.077(4) Uani 1 1 d . U . . .
H15A H -0.1895 -0.5193 0.2811 0.093 Uiso 1 1 calc R U . . .
H15B H -0.0538 -0.5594 0.2978 0.093 Uiso 1 1 calc R U . . .
C16 C -0.2695(18) -0.5212(4) 0.4536(11) 0.072(4) Uani 1 1 d . U . . .
H16A H -0.2278 -0.5081 0.5119 0.087 Uiso 1 1 calc R U . . .
H16B H -0.3360 -0.4980 0.4169 0.087 Uiso 1 1 calc R U . . .
C17 C 0.7050(13) -0.3105(3) 0.3827(8) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.7539 -0.3392 0.3905 0.048 Uiso 1 1 calc R U . . .
C18 C -0.0126(18) -0.5720(4) 0.4652(12) 0.078(4) Uani 1 1 d . U . . .
H18A H 0.1023 -0.5762 0.4467 0.093 Uiso 1 1 calc R U . . .
H18B H 0.0104 -0.5644 0.5281 0.093 Uiso 1 1 calc R U . . .
C19 C 0.957(2) -0.1837(5) 0.4745(10) 0.092(5) Uani 1 1 d . U . . .
H19A H 0.8583 -0.1815 0.5072 0.110 Uiso 1 1 calc R U . . .
H19B H 1.0238 -0.2106 0.4952 0.110 Uiso 1 1 calc R U . . .
C20 C 0.0746(16) -0.3525(4) 0.1955(9) 0.057(3) Uani 1 1 d . . . . .
H20A H 0.1780 -0.3642 0.1749 0.068 Uiso 1 1 d R U . . .
C21 C 0.4986(16) -0.3806(4) 0.2230(8) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.5307 -0.3493 0.2243 0.064 Uiso 1 1 d R U . . .
C22 C 0.6350(17) -0.3969(4) 0.5768(11) 0.063(3) Uani 1 1 d . . . . .
H22A H 0.6799 -0.4263 0.5943 0.076 Uiso 1 1 d R U . . .
C23 C -0.053(3) -0.2898(6) 0.1175(15) 0.115(6) Uani 1 1 d . U . . .
H23A H -0.1293 -0.2833 0.0617 0.173 Uiso 1 1 calc R U . . .
H23B H 0.0564 -0.2730 0.1215 0.173 Uiso 1 1 calc R U . . .
H23C H -0.1125 -0.2814 0.1657 0.173 Uiso 1 1 calc R U . . .
C24 C 0.635(3) -0.4483(7) 0.1752(15) 0.114(6) Uani 1 1 d . U . . .
H24A H 0.6025 -0.4652 0.1212 0.170 Uiso 1 1 calc R U . . .
H24B H 0.5858 -0.4623 0.2222 0.170 Uiso 1 1 calc R U . . .
H24C H 0.7636 -0.4473 0.1913 0.170 Uiso 1 1 calc R U . . .
C25 C 0.778(3) -0.3257(6) 0.6188(11) 0.111(7) Uani 1 1 d . . . . .
H25A H 0.8097 -0.3083 0.6725 0.166 Uiso 1 1 calc R U . . .
H25B H 0.6908 -0.3096 0.5773 0.166 Uiso 1 1 calc R U . . .
H25C H 0.8833 -0.3307 0.5929 0.166 Uiso 1 1 calc R U . . .
O11 O 0.099(3) -0.5212(5) 0.6593(11) 0.169(8) Uani 1 1 d . . . . .
N6 N 0.250(2) -0.4554(4) 0.6990(9) 0.091(4) Uani 1 1 d . . . . .
H6A H 0.3375 -0.4430 0.7346 0.110 Uiso 1 1 d R U . . .
C26 C 0.233(3) -0.5001(6) 0.7050(11) 0.102(5) Uani 1 1 d . . . . .
H26A H 0.1835 -0.4996 0.7587 0.122 Uiso 1 1 d R U . . .
C27 C 0.141(3) -0.4276(7) 0.6406(14) 0.124(8) Uani 1 1 d . . . . .
H27A H 0.2095 -0.4027 0.6245 0.186 Uiso 1 1 calc R U . . .
H27B H 0.0456 -0.4165 0.6686 0.186 Uiso 1 1 calc R U . . .
H27C H 0.0913 -0.4442 0.5879 0.186 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
Sb2 O4 1.956(7) 3_655 ?
Sb2 O2 1.963(7) . ?
Sb2 O1 1.969(8) . ?
Sb2 O3 1.967(8) 3_655 ?
Sb2 O7 1.971(9) 3_655 ?
Sb2 O6 1.978(7) . ?
Cu1 N1 2.003(8) . ?
Cu1 N2 2.000(8) . ?
Cu1 O9 2.087(7) . ?
Cu1 Cl1 2.294(3) . ?
Cu1 O10 2.483(9) . ?
Cu1 O23 2.528(9) . ?
O1 C13 1.390(13) . ?
O2 C12 1.434(14) . ?
O3 C16 1.375(13) . ?
O3 Sb2 1.967(8) 3_345 ?
O4 C15 1.415(13) . ?
O4 Sb2 1.956(7) 3_345 ?
O6 C19 1.412(13) . ?
O7 C18 1.407(13) . ?
O7 Sb2 1.971(9) 3_345 ?
O9 C21 1.223(14) . ?
O10 C22 1.216(17) . ?
O23 C20 1.204(14) . ?
N1 C1 1.323(11) . ?
N1 C2 1.332(13) . ?
N2 C17 1.327(13) . ?
N2 C9 1.350(12) . ?
N3 C22 1.32(2) . ?
N3 C25 1.44(2) . ?
N3 H3B 0.9000 . ?
N4 C20 1.312(17) . ?
N4 C23 1.36(2) . ?
N4 H4A 0.8601 . ?
N5 C21 1.323(17) . ?
N5 C24 1.45(2) . ?
N5 H5B 0.8999 . ?
C1 C3 1.402(13) . ?
C1 H1A 0.9300 . ?
C2 C5 1.400(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.400(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.352(14) . ?
C4 C6 1.557(12) . ?
C5 H5A 0.9300 . ?
C6 C16 1.497(15) . ?
C6 C15 1.511(17) . ?
C6 C18 1.522(16) . ?
C8 C11 1.383(14) . ?
C8 C10 1.394(14) . ?
C8 C14 1.548(11) . ?
C9 C11 1.388(13) . ?
C9 H9A 0.9300 . ?
C10 C17 1.376(14) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C14 1.496(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.490(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.480(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C21 H21A 0.9600 . ?
C22 H22A 0.9601 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O11 C26 1.29(2) . ?
N6 C26 1.34(2) . ?
N6 C27 1.38(3) . ?
N6 H6A 0.8601 . ?
C26 H26A 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
O4 Sb2 O2 90.2(3) 3_655 . ?
O4 Sb2 O1 89.2(4) 3_655 . ?
O2 Sb2 O1 89.8(3) . . ?
O4 Sb2 O3 89.9(4) 3_655 3_655 ?
O2 Sb2 O3 178.8(4) . 3_655 ?
O1 Sb2 O3 91.4(3) . 3_655 ?
O4 Sb2 O7 89.6(4) 3_655 3_655 ?
O2 Sb2 O7 90.1(4) . 3_655 ?
O1 Sb2 O7 178.8(5) . 3_655 ?
O3 Sb2 O7 88.6(4) 3_655 3_655 ?
O4 Sb2 O6 178.8(4) 3_655 . ?
O2 Sb2 O6 89.9(3) . . ?
O1 Sb2 O6 89.5(4) . . ?
O3 Sb2 O6 90.0(3) 3_655 . ?
O7 Sb2 O6 91.6(4) 3_655 . ?
N1 Cu1 N2 176.7(4) . . ?
N1 Cu1 O9 87.5(3) . . ?
N2 Cu1 O9 89.2(3) . . ?
N1 Cu1 Cl1 91.7(3) . . ?
N2 Cu1 Cl1 91.6(3) . . ?
O9 Cu1 Cl1 177.7(2) . . ?
N1 Cu1 O10 90.0(3) . . ?
N2 Cu1 O10 89.8(3) . . ?
O9 Cu1 O10 82.8(3) . . ?
Cl1 Cu1 O10 95.0(2) . . ?
N1 Cu1 O23 90.6(3) . . ?
N2 Cu1 O23 89.1(3) . . ?
O9 Cu1 O23 87.0(3) . . ?
Cl1 Cu1 O23 95.1(2) . . ?
O10 Cu1 O23 169.8(3) . . ?
C13 O1 Sb2 117.3(7) . . ?
C12 O2 Sb2 117.2(7) . . ?
C16 O3 Sb2 116.8(7) . 3_345 ?
C15 O4 Sb2 118.2(7) . 3_345 ?
C19 O6 Sb2 115.7(7) . . ?
C18 O7 Sb2 118.4(7) . 3_345 ?
C21 O9 Cu1 122.7(7) . . ?
C22 O10 Cu1 125.3(9) . . ?
C20 O23 Cu1 129.7(8) . . ?
C1 N1 C2 117.0(9) . . ?
C1 N1 Cu1 119.9(8) . . ?
C2 N1 Cu1 123.1(7) . . ?
C17 N2 C9 116.6(8) . . ?
C17 N2 Cu1 120.9(7) . . ?
C9 N2 Cu1 121.9(6) . . ?
C22 N3 C25 121.8(12) . . ?
C22 N3 H3B 119.5 . . ?
C25 N3 H3B 118.7 . . ?
C20 N4 C23 121.2(14) . . ?
C20 N4 H4A 119.5 . . ?
C23 N4 H4A 119.3 . . ?
C21 N5 C24 122.6(13) . . ?
C21 N5 H5B 116.0 . . ?
C24 N5 H5B 115.7 . . ?
N1 C1 C3 122.9(10) . . ?
N1 C1 H1A 118.5 . . ?
C3 C1 H1A 118.5 . . ?
N1 C2 C5 123.7(9) . . ?
N1 C2 H2A 118.2 . . ?
C5 C2 H2A 118.2 . . ?
C4 C3 C1 119.2(9) . . ?
C4 C3 H3A 120.4 . . ?
C1 C3 H3A 120.4 . . ?
C5 C4 C3 117.5(9) . . ?
C5 C4 C6 124.5(8) . . ?
C3 C4 C6 118.0(9) . . ?
C4 C5 C2 119.6(9) . . ?
C4 C5 H5A 120.2 . . ?
C2 C5 H5A 120.2 . . ?
C16 C6 C15 112.1(11) . . ?
C16 C6 C18 108.2(11) . . ?
C15 C6 C18 108.3(11) . . ?
C16 C6 C4 111.5(8) . . ?
C15 C6 C4 106.0(8) . . ?
C18 C6 C4 110.8(8) . . ?
C11 C8 C10 117.6(8) . . ?
C11 C8 C14 122.2(8) . . ?
C10 C8 C14 120.1(8) . . ?
N2 C9 C11 122.9(9) . . ?
N2 C9 H9A 118.6 . . ?
C11 C9 H9A 118.6 . . ?
C17 C10 C8 118.7(9) . . ?
C17 C10 H10A 120.6 . . ?
C8 C10 H10A 120.6 . . ?
C8 C11 C9 119.6(9) . . ?
C8 C11 H11A 120.2 . . ?
C9 C11 H11A 120.2 . . ?
O2 C12 C14 115.8(10) . . ?
O2 C12 H12A 108.3 . . ?
C14 C12 H12A 108.3 . . ?
O2 C12 H12B 108.3 . . ?
C14 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
O1 C13 C14 118.1(10) . . ?
O1 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
O1 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C19 C14 C13 108.4(12) . . ?
C19 C14 C12 112.2(12) . . ?
C13 C14 C12 106.9(12) . . ?
C19 C14 C8 108.0(8) . . ?
C13 C14 C8 112.0(7) . . ?
C12 C14 C8 109.4(8) . . ?
O4 C15 C6 114.1(10) . . ?
O4 C15 H15A 108.7 . . ?
C6 C15 H15A 108.7 . . ?
O4 C15 H15B 108.7 . . ?
C6 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
O3 C16 C6 118.1(9) . . ?
O3 C16 H16A 107.8 . . ?
C6 C16 H16A 107.8 . . ?
O3 C16 H16B 107.8 . . ?
C6 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
N2 C17 C10 124.7(10) . . ?
N2 C17 H17A 117.7 . . ?
C10 C17 H17A 117.7 . . ?
O7 C18 C6 114.7(10) . . ?
O7 C18 H18A 108.6 . . ?
C6 C18 H18A 108.6 . . ?
O7 C18 H18B 108.6 . . ?
C6 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
O6 C19 C14 119.1(10) . . ?
O6 C19 H19A 107.5 . . ?
C14 C19 H19A 107.5 . . ?
O6 C19 H19B 107.5 . . ?
C14 C19 H19B 107.5 . . ?
H19A C19 H19B 107.0 . . ?
O23 C20 N4 126.6(11) . . ?
O23 C20 H20A 100.8 . . ?
N4 C20 H20A 101.6 . . ?
O9 C21 N5 124.1(11) . . ?
O9 C21 H21A 112.4 . . ?
N5 C21 H21A 111.6 . . ?
O10 C22 N3 126.5(13) . . ?
O10 C22 H22A 108.9 . . ?
N3 C22 H22A 107.8 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 N6 C27 125.7(16) . . ?
C26 N6 H6A 117.1 . . ?
C27 N6 H6A 117.2 . . ?
O11 C26 N6 121.4(19) . . ?
O11 C26 H26A 94.4 . . ?
N6 C26 H26A 95.6 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         1.251
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.038 0.255 0.661 38.8 -0.8
2 0.039 0.745 0.161 38.9 0.0
3 0.539 0.245 0.161 38.9 0.0
4 0.538 0.755 0.661 38.8 -0.8
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1960360'
loop_
_audit_author_name
_audit_author_address
'LiDan Lin'
;FuZhou University
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Cu I N2 O6 Sb'
_chemical_formula_weight         672.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   17.557(3)
_cell_length_b                   26.674(4)
_cell_length_c                   8.0497(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.822(3)
_cell_angle_gamma                90
_cell_volume                     3546.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2206
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5956
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.450
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             3146
_reflns_number_gt                2344
_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-2013 (Sheldrick, 2013)'
_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)+(0.0916P)²+18.4356P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00013(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3146
_refine_ls_number_parameters     136
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.2500 -0.2500 1.5000 0.0501(3) Uani 1 2 d S . P . .
Cu1 Cu 0.0000 -0.04954(4) 0.5000 0.0416(4) Uani 1 2 d S T P . .
I1 I 0.11365(5) 0.0000 0.41887(9) 0.0525(3) Uani 1 2 d S T P . .
N1 N 0.0585(5) -0.0910(2) 0.7172(7) 0.0520(18) Uani 1 1 d . . . . .
O1 O 0.2977(5) -0.2349(3) 1.3169(10) 0.092(2) Uani 1 1 d . . . . .
O2 O 0.2226(6) -0.1796(3) 1.5124(9) 0.096(3) Uani 1 1 d . U . . .
O3 O 0.1462(6) -0.2606(3) 1.3133(9) 0.100(3) Uani 1 1 d . . . . .
C1 C 0.0677(8) -0.0755(4) 0.8786(12) 0.088(3) Uani 1 1 d . U . . .
H1A H 0.0474 -0.0441 0.8908 0.105 Uiso 1 1 calc R U . . .
C2 C 0.1274(6) -0.1654(3) 0.8544(10) 0.065(3) Uani 1 1 d . . . . .
H2A H 0.1483 -0.1963 0.8382 0.078 Uiso 1 1 calc R U . . .
C3 C 0.1053(8) -0.1025(4) 1.0303(12) 0.090(3) Uani 1 1 d . U . . .
H3A H 0.1103 -0.0884 1.1391 0.108 Uiso 1 1 calc R U . . .
C4 C 0.1357(5) -0.1501(3) 1.0248(9) 0.051(2) Uani 1 1 d . . . . .
C5 C 0.0892(5) -0.1364(3) 0.7098(9) 0.047(2) Uani 1 1 d . . . . .
H5A H 0.0844 -0.1492 0.5991 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1735(6) -0.1819(3) 1.1858(10) 0.056(2) Uani 1 1 d . . . . .
C7 C 0.1873(8) -0.1533(4) 1.3568(11) 0.084(3) Uani 1 1 d . U . . .
H7A H 0.2211 -0.1245 1.3574 0.101 Uiso 1 1 calc R U . . .
H7B H 0.1354 -0.1407 1.3564 0.101 Uiso 1 1 calc R U . . .
C8 C 0.1241(10) -0.2244(6) 1.1777(19) 0.120(5) Uani 1 1 d . U . . .
H8A H 0.0708 -0.2122 1.1681 0.144 Uiso 1 1 calc R U . . .
H8B H 0.1185 -0.2417 1.0681 0.144 Uiso 1 1 calc R U . . .
C9 C 0.2603(8) -0.1969(5) 1.1885(16) 0.101(4) Uani 1 1 d . U . . .
H9A H 0.2566 -0.2089 1.0723 0.122 Uiso 1 1 calc R U . . .
H9B H 0.2944 -0.1673 1.2136 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
Sb1 O2 1.950(7) 7_548 ?
Sb1 O2 1.950(7) . ?
Sb1 O3 1.950(8) . ?
Sb1 O3 1.950(8) 7_548 ?
Sb1 O1 1.968(8) . ?
Sb1 O1 1.968(8) 7_548 ?
Cu1 N1 2.029(6) . ?
Cu1 N1 2.029(6) 2_556 ?
Cu1 Cu1 2.643(2) 5_556 ?
Cu1 I1 2.6528(9) . ?
Cu1 I1 2.6529(9) 5_556 ?
I1 Cu1 2.6528(9) 5_556 ?
N1 C1 1.320(11) . ?
N1 C5 1.336(9) . ?
O1 C9 1.437(12) . ?
O2 C7 1.385(11) . ?
O3 C8 1.410(13) . ?
C1 C3 1.378(13) . ?
C2 C5 1.368(10) . ?
C2 C4 1.390(10) . ?
C3 C4 1.384(12) . ?
C4 C6 1.502(10) . ?
C6 C8 1.415(16) . ?
C6 C7 1.519(12) . ?
C6 C9 1.568(15) . ?

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
O2 Sb1 O2 180.0 7_548 . ?
O2 Sb1 O3 90.2(3) 7_548 . ?
O2 Sb1 O3 89.8(3) . . ?
O2 Sb1 O3 89.8(3) 7_548 7_548 ?
O2 Sb1 O3 90.2(3) . 7_548 ?
O3 Sb1 O3 180.0 . 7_548 ?
O2 Sb1 O1 89.1(4) 7_548 . ?
O2 Sb1 O1 90.9(4) . . ?
O3 Sb1 O1 88.7(4) . . ?
O3 Sb1 O1 91.3(4) 7_548 . ?
O2 Sb1 O1 90.9(4) 7_548 7_548 ?
O2 Sb1 O1 89.1(4) . 7_548 ?
O3 Sb1 O1 91.3(4) . 7_548 ?
O3 Sb1 O1 88.7(4) 7_548 7_548 ?
O1 Sb1 O1 180.0 . 7_548 ?
N1 Cu1 N1 113.9(4) . 2_556 ?
N1 Cu1 Cu1 123.03(19) . 5_556 ?
N1 Cu1 Cu1 123.04(19) 2_556 5_556 ?
N1 Cu1 I1 106.3(2) . . ?
N1 Cu1 I1 105.22(19) 2_556 . ?
Cu1 Cu1 I1 60.13(2) 5_556 . ?
N1 Cu1 I1 105.22(19) . 5_556 ?
N1 Cu1 I1 106.3(2) 2_556 5_556 ?
Cu1 Cu1 I1 60.13(2) 5_556 5_556 ?
I1 Cu1 I1 120.25(5) . 5_556 ?
Cu1 I1 Cu1 59.75(5) 5_556 . ?
C1 N1 C5 114.3(7) . . ?
C1 N1 Cu1 122.3(6) . . ?
C5 N1 Cu1 123.4(4) . . ?
C9 O1 Sb1 118.4(7) . . ?
C7 O2 Sb1 118.9(6) . . ?
C8 O3 Sb1 115.9(8) . . ?
N1 C1 C3 124.8(9) . . ?
C5 C2 C4 122.1(7) . . ?
C1 C3 C4 121.7(9) . . ?
C3 C4 C2 112.8(7) . . ?
C3 C4 C6 123.5(7) . . ?
C2 C4 C6 123.6(7) . . ?
N1 C5 C2 124.2(6) . . ?
C8 C6 C4 109.1(9) . . ?
C8 C6 C7 110.5(10) . . ?
C4 C6 C7 112.8(7) . . ?
C8 C6 C9 111.9(10) . . ?
C4 C6 C9 107.4(7) . . ?
C7 C6 C9 105.1(9) . . ?
O2 C7 C6 116.8(9) . . ?
O3 C8 C6 120.7(11) . . ?
O1 C9 C6 113.3(9) . . ?

_refine_diff_density_max         1.772
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.141

_shelxl_version_number           2013-2


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.194 896.7 175.5
2 0.000 0.500 -0.072 896.7 175.5
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1960361'
loop_
_audit_author_name
_audit_author_address
'LiDan Lin'
;FuZhou University
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550  Calculated sin(theta_max)/wavelength =    0.5030
RESPONSE:  Due to lack of good high angle data. We have tried several 
samples and this was the best among block type crystals.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Cu2 I2 N2 O6 Sb'
_chemical_formula_weight         862.99

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   16.995(2)
_cell_length_b                   44.439(6)
_cell_length_c                   54.864(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     41436(10)
_cell_formula_units_Z            32
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    7595
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      20.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             12960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.540
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27957
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.699
_diffrn_reflns_theta_max         20.945
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.576
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.576
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.576
_reflns_number_total             5417
_reflns_number_gt                3497
_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-2014 (Sheldrick, 2014)'
_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)+(0.2200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5417
_refine_ls_number_parameters     154
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2976
_refine_ls_wR_factor_gt          0.2788
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 1.0396(5) 0.0176(2) -0.2565(2) 0.0869(19) Uani 0.632(19) 1 d D . P A 1
Sb1A Sb 1.0337(9) 0.0091(4) -0.2502(3) 0.0869(19) Uani 0.368(19) 1 d . . P A 2
I1 I 0.7396(3) 0.1018(2) -0.10023(11) 0.0836(15) Uani 0.677(16) 1 d . . P B 1
I1A I 0.7445(6) 0.0904(3) -0.10489(19) 0.0836(15) Uani 0.323(16) 1 d . . P B 2
I2 I 0.68790(7) 0.17016(3) -0.15817(2) 0.0930(6) Uani 1 1 d . . . . .
Cu1 Cu 0.69622(11) 0.11319(5) -0.14666(4) 0.0831(7) Uani 1 1 d . U . . .
Cu2 Cu 0.6539(13) 0.1598(6) -0.1164(4) 0.083(3) Uani 0.31(3) 1 d . . P B 1
Cu2A Cu 0.6599(5) 0.1484(4) -0.1114(2) 0.083(3) Uani 0.69(3) 1 d . . P B 2
C1 C 0.8547(17) 0.0929(7) -0.2062(5) 0.1600(19) Uani 1 1 d . U . . .
H1A H 0.8763 0.1027 -0.2196 0.192 Uiso 1 1 calc R U . . .
C2 C 0.7988(17) 0.1099(7) -0.1912(6) 0.1600(19) Uani 1 1 d . U . . .
H2A H 0.7815 0.1292 -0.1951 0.192 Uiso 1 1 calc R U . . .
C3 C 0.876(2) 0.0660(8) -0.2024(6) 0.181(6) Uani 1 1 d . U . . .
C4 C 0.9365(11) 0.0517(4) -0.2240(3) 0.1600(19) Uani 1 1 d D U . . .
C5 C 0.8490(17) 0.0498(7) -0.1804(6) 0.1600(19) Uani 1 1 d . U . . .
H5A H 0.8635 0.0301 -0.1770 0.192 Uiso 1 1 calc R U . . .
C6 C 0.7985(17) 0.0671(7) -0.1649(6) 0.1600(19) Uani 1 1 d . U . . .
H6A H 0.7822 0.0588 -0.1502 0.192 Uiso 1 1 calc R U . . .
C7 C 0.8902(11) 0.0248(4) -0.2327(4) 0.1600(19) Uani 1 1 d D U . . .
H7A H 0.8780 0.0120 -0.2189 0.192 Uiso 1 1 calc R U . . .
H7B H 0.8411 0.0315 -0.2398 0.192 Uiso 1 1 calc R U . . .
C9 C 0.8593(11) 0.2289(4) -0.0373(3) 0.1600(19) Uani 1 1 d D U . . .
C10 C 0.7246(18) 0.2166(7) -0.0570(5) 0.1600(19) Uani 1 1 d . U . . .
H10A H 0.6989 0.2292 -0.0461 0.192 Uiso 1 1 calc R U . . .
C11 C 0.8053(19) 0.2137(7) -0.0582(6) 0.1600(19) Uani 1 1 d . U . . .
C12 C 0.8396(18) 0.1967(7) -0.0757(5) 0.1600(19) Uani 1 1 d . U . . .
H12A H 0.8935 0.1985 -0.0782 0.192 Uiso 1 1 calc R U . . .
C13 C 0.9580(13) 0.0720(4) -0.2453(3) 0.1600(19) Uani 1 1 d D U . . .
H13A H 0.9098 0.0775 -0.2536 0.192 Uiso 1 1 calc R U . . .
H13B H 0.9806 0.0903 -0.2387 0.192 Uiso 1 1 calc R U . . .
C14 C 0.6857(18) 0.1985(7) -0.0742(5) 0.1600(19) Uani 1 1 d . U . . .
H14A H 0.6312 0.2005 -0.0738 0.192 Uiso 1 1 calc R U . . .
C15 C 1.0089(11) 0.0431(5) -0.2099(4) 0.1600(19) Uani 1 1 d D U . . .
H15A H 1.0333 0.0612 -0.2035 0.192 Uiso 1 1 calc R U . . .
H15B H 0.9936 0.0306 -0.1962 0.192 Uiso 1 1 calc R U . . .
C16 C 0.8919(14) 0.2554(4) -0.0511(3) 0.1600(19) Uani 1 1 d D U . . .
H16A H 0.9318 0.2486 -0.0625 0.192 Uiso 1 1 calc R U . . .
H16B H 0.8502 0.2650 -0.0604 0.192 Uiso 1 1 calc R U . . .
C17 C 0.7989(18) 0.1771(7) -0.0899(5) 0.1600(19) Uani 1 1 d . U . . .
H17A H 0.8258 0.1626 -0.0988 0.192 Uiso 1 1 calc R U . . .
C18 C 0.8066(12) 0.2393(6) -0.0166(4) 0.181(6) Uani 1 1 d D U . . .
H18A H 0.7732 0.2555 -0.0224 0.217 Uiso 1 1 calc R U . . .
H18B H 0.7728 0.2228 -0.0118 0.217 Uiso 1 1 calc R U . . .
C19 C 0.9244(12) 0.2090(5) -0.0277(5) 0.181(6) Uani 1 1 d D U . . .
H19A H 0.9013 0.1933 -0.0177 0.217 Uiso 1 1 calc R U . . .
H19B H 0.9502 0.1993 -0.0414 0.217 Uiso 1 1 calc R U . . .
N1 N 0.7743(15) 0.0945(6) -0.1706(5) 0.1600(19) Uani 1 1 d . U . . .
N2 N 0.7116(15) 0.1786(6) -0.0912(4) 0.1600(19) Uani 1 1 d . U . . .
O2 O 1.0091(10) 0.0608(2) -0.2623(3) 0.1600(19) Uani 1 1 d D U . . .
O3 O 0.9785(10) 0.2234(3) -0.0145(3) 0.1600(19) Uani 1 1 d D U . . .
O5 O 0.9231(10) 0.2752(3) -0.0357(3) 0.1600(19) Uani 1 1 d D U . . .
O6 O 0.9307(9) 0.0092(3) -0.2491(3) 0.1600(19) Uani 1 1 d D U . . .
O7 O 1.0603(9) 0.0285(4) -0.2231(3) 0.1600(19) Uani 1 1 d D U . . .
O9 O 0.8458(11) 0.2489(5) 0.0028(4) 0.229(9) Uani 1 1 d D 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 O5 1.75(2) 24_755 ?
Sb1 O7 1.926(17) . ?
Sb1 O6 1.932(18) . ?
Sb1 O2 2.014(9) . ?
Sb1 O9 2.18(2) 24_755 ?
Sb1 O3 2.037(18) 24_755 ?
Sb1A O6 1.75(2) . ?
Sb1A O7 1.78(2) . ?
Sb1A O3 1.78(2) 24_755 ?
Sb1A O9 2.11(3) 24_755 ?
Sb1A O5 2.198(19) 24_755 ?
Sb1A O2 2.428(19) . ?
I1 Cu2 2.64(2) 14_545 ?
I1 Cu1 2.699(5) . ?
I1 Cu2 3.09(3) . ?
I1A Cu1 2.637(11) . ?
I1A Cu2A 2.696(14) 14_545 ?
I1A Cu2A 2.97(2) . ?
I2 Cu2 2.41(2) . ?
I2 Cu1 2.614(3) . ?
I2 Cu2A 2.782(16) . ?
I2 Cu1 2.791(2) 14_545 ?
Cu1 N1 2.04(2) . ?
Cu1 Cu2A 2.562(10) . ?
Cu1 Cu2 2.59(2) 14_545 ?
Cu1 Cu1 2.639(4) 14_545 ?
Cu1 Cu2A 2.693(10) 14_545 ?
Cu1 Cu2 2.75(2) . ?
Cu1 I2 2.791(2) 14_545 ?
Cu2 N2 1.89(3) . ?
Cu2 Cu1 2.59(2) 14_545 ?
Cu2 I1 2.64(2) 14_545 ?
Cu2A N2 1.95(3) . ?
Cu2A Cu2A 2.39(3) 14_545 ?
Cu2A Cu1 2.693(10) 14_545 ?
Cu2A I1A 2.696(14) 14_545 ?
C1 C3 1.27(4) . ?
C1 C2 1.47(4) . ?
C2 N1 1.39(3) . ?
C3 C5 1.48(4) . ?
C3 C4 1.69(4) . ?
C4 C7 1.505(9) . ?
C4 C15 1.504(9) . ?
C4 C13 1.518(10) . ?
C5 C6 1.43(3) . ?
C6 N1 1.32(3) . ?
C7 O6 1.327(10) . ?
C9 C16 1.508(9) . ?
C9 C19 1.513(10) . ?
C9 C18 1.517(10) . ?
C9 C11 1.62(3) . ?
C10 C11 1.38(3) . ?
C10 C14 1.40(3) . ?
C11 C12 1.36(3) . ?
C12 C17 1.36(3) . ?
C13 O2 1.368(10) . ?
C14 N2 1.36(3) . ?
C15 O7 1.306(10) . ?
C16 O5 1.331(10) . ?
C17 N2 1.49(3) . ?
C18 O9 1.324(10) . ?
C19 O3 1.333(10) . ?
O3 Sb1A 1.78(2) 20_766 ?
O3 Sb1 2.037(18) 20_766 ?
O5 Sb1 1.75(2) 20_766 ?
O5 Sb1A 2.198(19) 20_766 ?
O9 Sb1A 2.11(3) 20_766 ?
O9 Sb1 2.18(2) 20_766 ?

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
O5 Sb1 O7 138.9(9) 24_755 . ?
O5 Sb1 O6 125.2(9) 24_755 . ?
O7 Sb1 O6 91.3(7) . . ?
O5 Sb1 O2 76.5(9) 24_755 . ?
O7 Sb1 O2 87.6(6) . . ?
O6 Sb1 O2 88.3(6) . . ?
O5 Sb1 O9 87.9(7) 24_755 24_755 ?
O7 Sb1 O9 73.2(8) . 24_755 ?
O6 Sb1 O9 137.2(10) . 24_755 ?
O2 Sb1 O9 129.2(9) . 24_755 ?
O5 Sb1 O3 92.4(7) 24_755 24_755 ?
O7 Sb1 O3 118.4(9) . 24_755 ?
O6 Sb1 O3 73.4(8) . 24_755 ?
O2 Sb1 O3 147.8(8) . 24_755 ?
O9 Sb1 O3 79.5(6) 24_755 24_755 ?
O6 Sb1A O7 102.9(10) . . ?
O6 Sb1A O3 84.4(10) . 24_755 ?
O7 Sb1A O3 146.1(12) . 24_755 ?
O6 Sb1A O9 166.0(12) . 24_755 ?
O7 Sb1A O9 78.0(10) . 24_755 ?
O3 Sb1A O9 87.4(10) 24_755 24_755 ?
O6 Sb1A O5 111.4(11) . 24_755 ?
O7 Sb1A O5 119.9(10) . 24_755 ?
O3 Sb1A O5 86.4(8) 24_755 24_755 ?
O9 Sb1A O5 79.3(7) 24_755 24_755 ?
O6 Sb1A O2 80.5(8) . . ?
O7 Sb1A O2 79.3(7) . . ?
O3 Sb1A O2 134.5(11) 24_755 . ?
O9 Sb1A O2 113.2(9) 24_755 . ?
O5 Sb1A O2 60.6(7) 24_755 . ?
Cu2 I1 Cu1 57.9(5) 14_545 . ?
Cu2 I1 Cu2 68.4(9) 14_545 . ?
Cu1 I1 Cu2 56.3(4) . . ?
Cu1 I1A Cu2A 60.7(3) . 14_545 ?
Cu1 I1A Cu2A 53.9(3) . . ?
Cu2A I1A Cu2A 49.7(6) 14_545 . ?
Cu2 I2 Cu1 66.3(6) . . ?
Cu1 I2 Cu2A 56.6(3) . . ?
Cu2 I2 Cu1 59.2(5) . 14_545 ?
Cu1 I2 Cu1 58.34(8) . 14_545 ?
Cu2A I2 Cu1 57.80(18) . 14_545 ?
N1 Cu1 Cu2A 152.8(7) . . ?
N1 Cu1 Cu2 132.7(9) . 14_545 ?
N1 Cu1 I2 105.9(8) . . ?
Cu2A Cu1 I2 65.0(5) . . ?
Cu2 Cu1 I2 120.1(6) 14_545 . ?
N1 Cu1 I1A 101.5(8) . . ?
Cu2A Cu1 I1A 69.7(5) . . ?
I2 Cu1 I1A 126.8(3) . . ?
N1 Cu1 Cu1 139.3(7) . 14_545 ?
Cu2A Cu1 Cu1 62.4(3) . 14_545 ?
Cu2 Cu1 Cu1 63.5(5) 14_545 14_545 ?
I2 Cu1 Cu1 64.20(9) . 14_545 ?
I1A Cu1 Cu1 116.0(2) . 14_545 ?
N1 Cu1 Cu2A 144.9(9) . 14_545 ?
Cu2A Cu1 Cu2A 54.1(8) . 14_545 ?
I2 Cu1 Cu2A 108.8(4) . 14_545 ?
I1A Cu1 Cu2A 60.7(3) . 14_545 ?
Cu1 Cu1 Cu2A 57.4(3) 14_545 14_545 ?
N1 Cu1 I1 110.6(8) . . ?
Cu2 Cu1 I1 60.0(5) 14_545 . ?
I2 Cu1 I1 115.1(2) . . ?
Cu1 Cu1 I1 108.96(15) 14_545 . ?
N1 Cu1 Cu2 149.8(8) . . ?
Cu2 Cu1 Cu2 74.8(10) 14_545 . ?
I2 Cu1 Cu2 53.3(5) . . ?
Cu1 Cu1 Cu2 57.4(5) 14_545 . ?
I1 Cu1 Cu2 69.0(5) . . ?
N1 Cu1 I2 99.7(7) . 14_545 ?
Cu2A Cu1 I2 107.4(2) . 14_545 ?
Cu2 Cu1 I2 53.1(5) 14_545 14_545 ?
I2 Cu1 I2 114.55(8) . 14_545 ?
I1A Cu1 I2 104.3(3) . 14_545 ?
Cu1 Cu1 I2 57.46(8) 14_545 14_545 ?
Cu2A Cu1 I2 60.9(3) 14_545 14_545 ?
I1 Cu1 I2 109.69(15) . 14_545 ?
Cu2 Cu1 I2 108.8(4) . 14_545 ?
N2 Cu2 I2 119.1(13) . . ?
N2 Cu2 Cu1 170.2(14) . 14_545 ?
I2 Cu2 Cu1 67.8(6) . 14_545 ?
N2 Cu2 I1 108.7(12) . 14_545 ?
I2 Cu2 I1 125.2(9) . 14_545 ?
Cu1 Cu2 I1 62.1(5) 14_545 14_545 ?
N2 Cu2 Cu1 129.7(13) . . ?
I2 Cu2 Cu1 60.4(5) . . ?
Cu1 Cu2 Cu1 59.1(5) 14_545 . ?
I1 Cu2 Cu1 107.2(8) 14_545 . ?
N2 Cu2 I1 85.1(11) . . ?
I2 Cu2 I1 108.6(8) . . ?
Cu1 Cu2 I1 99.5(8) 14_545 . ?
I1 Cu2 I1 100.1(8) 14_545 . ?
Cu1 Cu2 I1 54.7(5) . . ?
N2 Cu2A Cu2A 145.2(9) . 14_545 ?
N2 Cu2A Cu1 137.8(8) . . ?
Cu2A Cu2A Cu1 65.7(6) 14_545 . ?
N2 Cu2A Cu1 147.2(13) . 14_545 ?
Cu2A Cu2A Cu1 60.1(3) 14_545 14_545 ?
Cu1 Cu2A Cu1 60.2(2) . 14_545 ?
N2 Cu2A I1A 103.6(9) . 14_545 ?
Cu2A Cu2A I1A 71.2(5) 14_545 14_545 ?
Cu1 Cu2A I1A 116.6(4) . 14_545 ?
Cu1 Cu2A I1A 58.6(3) 14_545 14_545 ?
N2 Cu2A I2 102.0(10) . . ?
Cu2A Cu2A I2 112.8(2) 14_545 . ?
Cu1 Cu2A I2 58.4(2) . . ?
Cu1 Cu2A I2 61.3(3) 14_545 . ?
I1A Cu2A I2 103.0(6) 14_545 . ?
N2 Cu2A I1A 108.1(10) . . ?
Cu2A Cu2A I1A 59.1(8) 14_545 . ?
Cu1 Cu2A I1A 56.3(4) . . ?
Cu1 Cu2A I1A 104.2(5) 14_545 . ?
I1A Cu2A I1A 128.0(7) 14_545 . ?
I2 Cu2A I1A 109.3(4) . . ?
C3 C1 C2 126(3) . . ?
N1 C2 C1 113(3) . . ?
C1 C3 C5 120(3) . . ?
C1 C3 C4 114(3) . . ?
C5 C3 C4 125(3) . . ?
C7 C4 C15 112.8(10) . . ?
C7 C4 C13 110.8(9) . . ?
C15 C4 C13 110.4(9) . . ?
C7 C4 C3 101.7(17) . . ?
C15 C4 C3 103.3(16) . . ?
C13 C4 C3 117.4(18) . . ?
C3 C5 C6 114(3) . . ?
N1 C6 C5 123(3) . . ?
O6 C7 C4 110.9(14) . . ?
C16 C9 C19 111.3(9) . . ?
C16 C9 C18 110.9(9) . . ?
C19 C9 C18 110.5(9) . . ?
C16 C9 C11 100.3(17) . . ?
C19 C9 C11 114.6(17) . . ?
C18 C9 C11 108.9(18) . . ?
C11 C10 C14 112(3) . . ?
C10 C11 C12 121(3) . . ?
C10 C11 C9 119(3) . . ?
C12 C11 C9 120(3) . . ?
C17 C12 C11 123(3) . . ?
O2 C13 C4 117.5(15) . . ?
N2 C14 C10 133(3) . . ?
O7 C15 C4 112.8(15) . . ?
O5 C16 C9 109.9(15) . . ?
C12 C17 N2 121(3) . . ?
O9 C18 C9 113.7(16) . . ?
O3 C19 C9 114.3(15) . . ?
C2 N1 C6 124(3) . . ?
C2 N1 Cu1 121(2) . . ?
C6 N1 Cu1 115(2) . . ?
C14 N2 C17 109(3) . . ?
C14 N2 Cu2 128(2) . . ?
C17 N2 Cu2 122(2) . . ?
C14 N2 Cu2A 134(2) . . ?
C17 N2 Cu2A 116.5(19) . . ?
C13 O2 Sb1 113.6(12) . . ?
C13 O2 Sb1A 105.4(11) . . ?
C19 O3 Sb1A 125.9(14) . 20_766 ?
C19 O3 Sb1 118.5(13) . 20_766 ?
C16 O5 Sb1 126.8(14) . 20_766 ?
C16 O5 Sb1A 118.9(13) . 20_766 ?
C7 O6 Sb1A 122.9(14) . . ?
C7 O6 Sb1 122.6(12) . . ?
C15 O7 Sb1A 122.3(14) . . ?
C15 O7 Sb1 122.0(12) . . ?
C18 O9 Sb1A 119.7(14) . 20_766 ?
C18 O9 Sb1 112.6(14) . 20_766 ?

_refine_diff_density_max         1.546
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.178

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.995 -0.001 0.007 25594.5 -673.5
_platon_squeeze_details          
; ?
;
