# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_nzf-48-100k
_database_code_depnum_ccdc_archive 'CCDC 2086765'
loop_
_audit_author_name
_audit_author_address
'Zhen Zhen Fang Zeng' 'Guangxi Normal University for Nationalities'
_audit_update_record             
;
2021-05-30 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Cl4 Cu2 N8 O18 S2, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H42 Cl4 Cu2 N10 O20 S2'
_chemical_formula_weight         1435.94

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7361(2)
_cell_length_b                   12.0568(2)
_cell_length_c                   12.4567(2)
_cell_angle_alpha                66.295(2)
_cell_angle_beta                 81.685(2)
_cell_angle_gamma                82.1040(10)
_cell_volume                     1455.27(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14071
_cell_measurement_theta_min      1.8630
_cell_measurement_theta_max      30.9890

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_min  0.93548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20217
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5121
_reflns_number_gt                4578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5121
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_restrained_S_all      0.820
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.557961(19) 0.385006(19) 0.530397(18) 0.01279(11) Uani 1 1 d . . .
Cl1 Cl 1.12439(5) 0.75999(5) 0.64293(5) 0.02620(15) Uani 1 1 d . . .
Cl2 Cl 0.33299(5) 0.35998(5) 1.23224(4) 0.02241(14) Uani 1 1 d . . .
S1 S 0.68283(5) -0.00925(4) 0.55021(4) 0.02010(14) Uani 1 1 d . . .
O1 O 0.50707(13) 0.37020(13) 0.69318(12) 0.0187(3) Uani 1 1 d . . .
O2 O 0.71358(12) 0.45165(12) 0.53577(12) 0.0182(3) Uani 1 1 d . . .
O3 O 0.40842(13) 0.55841(12) 0.64367(12) 0.0193(3) Uani 1 1 d . . .
O4 O 0.61673(12) 0.64056(13) 0.48363(12) 0.0192(3) Uani 1 1 d . . .
O5 O 0.17752(16) 0.57616(17) 1.11415(14) 0.0397(4) Uani 1 1 d . . .
O6 O 0.26260(15) 0.70571(14) 0.95320(14) 0.0311(4) Uani 1 1 d . . .
O7 O 1.09250(15) 0.51375(15) 0.81989(13) 0.0331(4) Uani 1 1 d . . .
O8 O 1.12121(15) 0.39403(15) 0.72581(14) 0.0322(4) Uani 1 1 d . . .
O9 O 0.89644(15) -0.12181(14) 0.93802(14) 0.0300(4) Uani 1 1 d . . .
N1 N 0.63021(15) 0.19946(14) 0.56916(14) 0.0160(3) Uani 1 1 d . . .
N2 N 0.55991(16) 0.19038(16) 0.40293(15) 0.0222(4) Uani 1 1 d . . .
H2A H 0.5289 0.2650 0.3781 0.027 Uiso 1 1 calc R . .
H2B H 0.5545 0.1469 0.3637 0.027 Uiso 1 1 calc R . .
N3 N 1.07765(16) 0.48844(17) 0.73683(15) 0.0226(4) Uani 1 1 d . . .
N5 N 0.24941(16) 0.60180(17) 1.02388(15) 0.0218(4) Uani 1 1 d . . .
C1 C 0.82198(18) 0.60859(18) 0.53829(16) 0.0158(4) Uani 1 1 d . . .
C2 C 0.90783(18) 0.52901(18) 0.61264(16) 0.0162(4) Uani 1 1 d . . .
H2 H 0.9044 0.4455 0.6386 0.019 Uiso 1 1 calc R . .
C3 C 0.99877(18) 0.57467(18) 0.64804(17) 0.0177(4) Uani 1 1 d . . .
C4 C 1.01078(18) 0.69942(19) 0.60311(17) 0.0193(4) Uani 1 1 d . . .
C5 C 0.93034(19) 0.77728(19) 0.52292(18) 0.0209(4) Uani 1 1 d . . .
H5 H 0.9404 0.8601 0.4890 0.025 Uiso 1 1 calc R . .
C6 C 0.83467(19) 0.73247(18) 0.49278(17) 0.0184(4) Uani 1 1 d . . .
H6 H 0.7783 0.7860 0.4415 0.022 Uiso 1 1 calc R . .
C7 C 0.70903(17) 0.56274(17) 0.51601(16) 0.0149(4) Uani 1 1 d . . .
C8 C 0.41748(18) 0.43309(18) 0.84516(17) 0.0160(4) Uani 1 1 d . . .
C9 C 0.35090(18) 0.52343(19) 0.87827(17) 0.0171(4) Uani 1 1 d . . .
H9 H 0.3253 0.5980 0.8211 0.021 Uiso 1 1 calc R . .
C10 C 0.32272(18) 0.50237(18) 0.99624(17) 0.0170(4) Uani 1 1 d . . .
C11 C 0.36126(18) 0.39166(19) 1.08291(17) 0.0180(4) Uani 1 1 d . . .
C12 C 0.43020(19) 0.30167(19) 1.04997(18) 0.0195(4) Uani 1 1 d . . .
H12 H 0.4583 0.2281 1.1071 0.023 Uiso 1 1 calc R . .
C13 C 0.45654(18) 0.32242(19) 0.93200(17) 0.0181(4) Uani 1 1 d . . .
H13 H 0.5010 0.2617 0.9101 0.022 Uiso 1 1 calc R . .
C14 C 0.44677(17) 0.45562(18) 0.71705(17) 0.0158(4) Uani 1 1 d . . .
C15 C 0.61657(18) 0.14191(18) 0.50254(17) 0.0169(4) Uani 1 1 d . . .
C16 C 0.69770(17) 0.12463(17) 0.66375(17) 0.0163(4) Uani 1 1 d . . .
C17 C 0.73091(19) 0.15679(19) 0.75111(18) 0.0203(4) Uani 1 1 d . . .
H17 H 0.7090 0.2350 0.7490 0.024 Uiso 1 1 calc R . .
C18 C 0.7965(2) 0.0717(2) 0.84046(18) 0.0234(5) Uani 1 1 d . . .
H18 H 0.8179 0.0929 0.8990 0.028 Uiso 1 1 calc R . .
C19 C 0.8316(2) -0.0464(2) 0.84488(18) 0.0246(5) Uani 1 1 d . . .
C20 C 0.80137(19) -0.08037(19) 0.75802(18) 0.0223(5) Uani 1 1 d . . .
H20 H 0.8247 -0.1581 0.7593 0.027 Uiso 1 1 calc R . .
C21 C 0.73479(18) 0.00722(18) 0.66927(17) 0.0187(4) Uani 1 1 d . . .
C22 C 0.9296(2) -0.2443(2) 0.9499(2) 0.0329(5) Uani 1 1 d . . .
H22A H 0.9853 -0.2456 0.8827 0.049 Uiso 1 1 calc R . .
H22B H 0.8546 -0.2819 0.9549 0.049 Uiso 1 1 calc R . .
H22C H 0.9713 -0.2880 1.0202 0.049 Uiso 1 1 calc R . .
O10 O 0.57563(15) 0.05780(14) 0.25865(14) 0.0285(4) Uani 1 1 d . . .
N4 N 0.74269(16) -0.05313(16) 0.20448(15) 0.0224(4) Uani 1 1 d . . .
C23 C 0.6897(2) 0.03242(19) 0.24214(18) 0.0251(5) Uani 1 1 d . . .
H23 H 0.7437 0.0772 0.2574 0.030 Uiso 1 1 calc R . .
C24 C 0.6648(2) -0.1261(2) 0.1772(2) 0.0316(5) Uani 1 1 d . . .
H24A H 0.5781 -0.1115 0.2040 0.047 Uiso 1 1 calc R . .
H24B H 0.6921 -0.2106 0.2159 0.047 Uiso 1 1 calc R . .
H24C H 0.6728 -0.1043 0.0936 0.047 Uiso 1 1 calc R . .
C25 C 0.8793(2) -0.0755(2) 0.1873(2) 0.0319(5) Uani 1 1 d . . .
H25A H 0.9054 -0.0543 0.1050 0.048 Uiso 1 1 calc R . .
H25B H 0.9038 -0.1600 0.2302 0.048 Uiso 1 1 calc R . .
H25C H 0.9189 -0.0269 0.2154 0.048 Uiso 1 1 calc R . .


_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
Cu1 O1 1.9640(13) . ?
Cu1 O2 1.9713(13) . ?
Cu1 O4 1.9850(13) 2_666 ?
Cu1 O3 1.9873(13) 2_666 ?
Cu1 N1 2.1453(17) . ?
Cu1 Cu1 2.7290(4) 2_666 ?
Cl1 C4 1.7257(19) . ?
Cl2 C11 1.7308(19) . ?
S1 C21 1.748(2) . ?
S1 C15 1.754(2) . ?
O1 C14 1.255(2) . ?
O2 C7 1.256(2) . ?
O3 C14 1.264(2) . ?
O3 Cu1 1.9873(13) 2_666 ?
O4 C7 1.257(2) . ?
O4 Cu1 1.9850(13) 2_666 ?
O5 N5 1.221(2) . ?
O6 N5 1.221(2) . ?
O7 N3 1.226(2) . ?
O8 N3 1.222(2) . ?
O9 C19 1.367(3) . ?
O9 C22 1.422(3) . ?
N1 C15 1.310(3) . ?
N1 C16 1.393(2) . ?
N2 C15 1.337(3) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C3 1.458(3) . ?
N5 C10 1.473(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.387(3) . ?
C1 C7 1.503(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.389(3) . ?
C8 C13 1.394(3) . ?
C8 C14 1.500(3) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C16 C21 1.394(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.377(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O10 C23 1.229(3) . ?
N4 C23 1.326(3) . ?
N4 C24 1.454(3) . ?
N4 C25 1.455(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O1 Cu1 O2 88.33(6) . . ?
O1 Cu1 O4 89.71(6) . 2_666 ?
O2 Cu1 O4 165.95(6) . 2_666 ?
O1 Cu1 O3 165.99(6) . 2_666 ?
O2 Cu1 O3 90.00(6) . 2_666 ?
O4 Cu1 O3 88.54(6) 2_666 2_666 ?
O1 Cu1 N1 97.71(6) . . ?
O2 Cu1 N1 99.21(6) . . ?
O4 Cu1 N1 94.84(6) 2_666 . ?
O3 Cu1 N1 96.28(6) 2_666 . ?
O1 Cu1 Cu1 84.85(4) . 2_666 ?
O2 Cu1 Cu1 87.53(4) . 2_666 ?
O4 Cu1 Cu1 78.44(4) 2_666 2_666 ?
O3 Cu1 Cu1 81.18(4) 2_666 2_666 ?
N1 Cu1 Cu1 172.83(4) . 2_666 ?
C21 S1 C15 89.19(10) . . ?
C14 O1 Cu1 122.27(13) . . ?
C7 O2 Cu1 118.38(12) . . ?
C14 O3 Cu1 125.30(13) . 2_666 ?
C7 O4 Cu1 128.64(12) . 2_666 ?
C19 O9 C22 117.86(18) . . ?
C15 N1 C16 110.81(17) . . ?
C15 N1 Cu1 122.66(14) . . ?
C16 N1 Cu1 126.52(13) . . ?
C15 N2 H2A 120.0 . . ?
C15 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
O8 N3 O7 124.25(19) . . ?
O8 N3 C3 118.04(17) . . ?
O7 N3 C3 117.67(18) . . ?
O5 N5 O6 123.76(19) . . ?
O5 N5 C10 118.69(18) . . ?
O6 N5 C10 117.54(16) . . ?
C2 C1 C6 119.44(18) . . ?
C2 C1 C7 120.39(17) . . ?
C6 C1 C7 119.91(18) . . ?
C1 C2 C3 119.54(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 120.83(18) . . ?
C2 C3 N3 117.67(17) . . ?
C4 C3 N3 121.47(17) . . ?
C5 C4 C3 119.07(18) . . ?
C5 C4 Cl1 118.57(16) . . ?
C3 C4 Cl1 122.36(16) . . ?
C4 C5 C6 120.13(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.72(19) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O2 C7 O4 126.70(17) . . ?
O2 C7 C1 117.86(17) . . ?
O4 C7 C1 115.37(17) . . ?
C9 C8 C13 119.29(18) . . ?
C9 C8 C14 119.85(18) . . ?
C13 C8 C14 120.86(18) . . ?
C10 C9 C8 119.91(19) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.76(19) . . ?
C9 C10 N5 116.51(18) . . ?
C11 C10 N5 122.73(18) . . ?
C10 C11 C12 119.47(18) . . ?
C10 C11 Cl2 123.40(16) . . ?
C12 C11 Cl2 117.08(16) . . ?
C13 C12 C11 119.57(19) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
O1 C14 O3 126.33(18) . . ?
O1 C14 C8 116.61(17) . . ?
O3 C14 C8 117.05(18) . . ?
N1 C15 N2 125.19(19) . . ?
N1 C15 S1 115.26(15) . . ?
N2 C15 S1 119.53(15) . . ?
N1 C16 C21 115.51(17) . . ?
N1 C16 C17 126.19(18) . . ?
C21 C16 C17 118.29(18) . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
O9 C19 C20 124.1(2) . . ?
O9 C19 C18 115.40(19) . . ?
C20 C19 C18 120.54(19) . . ?
C21 C20 C19 116.89(19) . . ?
C21 C20 H20 121.6 . . ?
C19 C20 H20 121.6 . . ?
C20 C21 C16 123.59(19) . . ?
C20 C21 S1 127.18(16) . . ?
C16 C21 S1 109.22(15) . . ?
O9 C22 H22A 109.5 . . ?
O9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N4 C24 120.44(18) . . ?
C23 N4 C25 121.44(18) . . ?
C24 N4 C25 118.12(19) . . ?
O10 C23 N4 125.84(19) . . ?
O10 C23 H23 117.1 . . ?
N4 C23 H23 117.1 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 C14 87.77(14) . . . . ?
O4 Cu1 O1 C14 -78.32(14) 2_666 . . . ?
O3 Cu1 O1 C14 4.5(3) 2_666 . . . ?
N1 Cu1 O1 C14 -173.16(14) . . . . ?
Cu1 Cu1 O1 C14 0.10(13) 2_666 . . . ?
O1 Cu1 O2 C7 -82.86(14) . . . . ?
O4 Cu1 O2 C7 -0.8(3) 2_666 . . . ?
O3 Cu1 O2 C7 83.22(14) 2_666 . . . ?
N1 Cu1 O2 C7 179.59(13) . . . . ?
Cu1 Cu1 O2 C7 2.05(13) 2_666 . . . ?
O1 Cu1 N1 C15 143.23(15) . . . . ?
O2 Cu1 N1 C15 -127.22(15) . . . . ?
O4 Cu1 N1 C15 52.87(15) 2_666 . . . ?
O3 Cu1 N1 C15 -36.19(15) 2_666 . . . ?
Cu1 Cu1 N1 C15 32.7(4) 2_666 . . . ?
O1 Cu1 N1 C16 -37.76(15) . . . . ?
O2 Cu1 N1 C16 51.79(15) . . . . ?
O4 Cu1 N1 C16 -128.12(14) 2_666 . . . ?
O3 Cu1 N1 C16 142.82(14) 2_666 . . . ?
Cu1 Cu1 N1 C16 -148.3(3) 2_666 . . . ?
C6 C1 C2 C3 5.2(3) . . . . ?
C7 C1 C2 C3 -169.05(17) . . . . ?
C1 C2 C3 C4 -4.7(3) . . . . ?
C1 C2 C3 N3 173.03(16) . . . . ?
O8 N3 C3 C2 44.8(2) . . . . ?
O7 N3 C3 C2 -132.85(19) . . . . ?
O8 N3 C3 C4 -137.52(19) . . . . ?
O7 N3 C3 C4 44.8(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
N3 C3 C4 C5 -177.36(18) . . . . ?
C2 C3 C4 Cl1 -178.91(15) . . . . ?
N3 C3 C4 Cl1 3.5(3) . . . . ?
C3 C4 C5 C6 3.6(3) . . . . ?
Cl1 C4 C5 C6 -177.22(16) . . . . ?
C4 C5 C6 C1 -3.0(3) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C7 C1 C6 C5 172.86(18) . . . . ?
Cu1 O2 C7 O4 -5.9(3) . . . . ?
Cu1 O2 C7 C1 170.87(12) . . . . ?
Cu1 O4 C7 O2 7.6(3) 2_666 . . . ?
Cu1 O4 C7 C1 -169.27(11) 2_666 . . . ?
C2 C1 C7 O2 -20.9(3) . . . . ?
C6 C1 C7 O2 164.88(17) . . . . ?
C2 C1 C7 O4 156.24(17) . . . . ?
C6 C1 C7 O4 -18.0(3) . . . . ?
C13 C8 C9 C10 -0.8(3) . . . . ?
C14 C8 C9 C10 179.33(16) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C8 C9 C10 N5 -178.67(17) . . . . ?
O5 N5 C10 C9 148.78(19) . . . . ?
O6 N5 C10 C9 -29.8(3) . . . . ?
O5 N5 C10 C11 -30.4(3) . . . . ?
O6 N5 C10 C11 150.99(19) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
N5 C10 C11 C12 179.85(16) . . . . ?
C9 C10 C11 Cl2 178.32(14) . . . . ?
N5 C10 C11 Cl2 -2.5(3) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
Cl2 C11 C12 C13 -179.42(15) . . . . ?
C11 C12 C13 C8 1.4(3) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
C14 C8 C13 C12 179.70(16) . . . . ?
Cu1 O1 C14 O3 1.8(3) . . . . ?
Cu1 O1 C14 C8 -178.21(11) . . . . ?
Cu1 O3 C14 O1 -3.5(3) 2_666 . . . ?
Cu1 O3 C14 C8 176.58(11) 2_666 . . . ?
C9 C8 C14 O1 -179.92(17) . . . . ?
C13 C8 C14 O1 0.2(3) . . . . ?
C9 C8 C14 O3 0.0(3) . . . . ?
C13 C8 C14 O3 -179.80(17) . . . . ?
C16 N1 C15 N2 -177.63(17) . . . . ?
Cu1 N1 C15 N2 1.5(3) . . . . ?
C16 N1 C15 S1 0.8(2) . . . . ?
Cu1 N1 C15 S1 179.99(8) . . . . ?
C21 S1 C15 N1 -0.65(15) . . . . ?
C21 S1 C15 N2 177.91(16) . . . . ?
C15 N1 C16 C21 -0.6(2) . . . . ?
Cu1 N1 C16 C21 -179.76(12) . . . . ?
C15 N1 C16 C17 179.09(18) . . . . ?
Cu1 N1 C16 C17 0.0(3) . . . . ?
N1 C16 C17 C18 179.01(18) . . . . ?
C21 C16 C17 C18 -1.3(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C22 O9 C19 C20 -3.2(3) . . . . ?
C22 O9 C19 C18 177.25(18) . . . . ?
C17 C18 C19 O9 179.90(17) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
O9 C19 C20 C21 179.90(18) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C19 C20 C21 S1 -179.36(15) . . . . ?
N1 C16 C21 C20 -179.19(17) . . . . ?
C17 C16 C21 C20 1.0(3) . . . . ?
N1 C16 C21 S1 0.2(2) . . . . ?
C17 C16 C21 S1 -179.60(14) . . . . ?
C15 S1 C21 C20 179.57(18) . . . . ?
C15 S1 C21 C16 0.25(14) . . . . ?
C24 N4 C23 O10 0.8(3) . . . . ?
C25 N4 C23 O10 179.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_nzf-49-100k
_database_code_depnum_ccdc_archive 'CCDC 2086766'
loop_
_audit_author_name
_audit_author_address
'Zhen Zhen Fang Zeng' 'Guangxi Normal University for Nationalities'
_audit_update_record             
;
2021-05-30 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 Cu2 N8 O18 S2, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H46 Cu2 N10 O20 S2'
_chemical_formula_weight         1298.17

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

loop_
_symmetry_equiv_pos_as_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'
'-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                   18.4020(3)
_cell_length_b                   16.2054(3)
_cell_length_c                   18.6394(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.992(2)
_cell_angle_gamma                90.00
_cell_volume                     5504.50(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20402
_cell_measurement_theta_min      2.0870
_cell_measurement_theta_max      31.0080

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_min  0.89920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26762
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4857
_reflns_number_gt                4477
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0758P)²+18.4828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4857
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.269083(17) 0.66969(2) 0.505911(16) 0.01439(13) Uani 1 1 d . . .
S1 S 0.39984(4) 0.42975(5) 0.57924(5) 0.0261(2) Uani 1 1 d . . .
O1 O 0.35142(10) 0.70988(12) 0.45648(10) 0.0185(4) Uani 1 1 d . . .
O2 O 0.32030(11) 0.70930(13) 0.59956(10) 0.0213(4) Uani 1 1 d . . .
O3 O 0.29090(11) 0.84381(13) 0.58854(11) 0.0209(4) Uani 1 1 d . . .
O4 O 0.32026(11) 0.84373(12) 0.44792(11) 0.0203(4) Uani 1 1 d . . .
O5 O 0.52160(13) 0.78175(15) 0.92979(11) 0.0318(5) Uani 1 1 d . . .
O6 O 0.50333(13) 0.91286(15) 0.91770(12) 0.0320(5) Uani 1 1 d . . .
O7 O 0.62964(15) 0.92281(17) 0.29132(16) 0.0456(7) Uani 1 1 d . . .
O8 O 0.64748(14) 0.79190(18) 0.27999(15) 0.0425(6) Uani 1 1 d . . .
O10 O 0.15499(12) 0.26010(13) 0.55918(12) 0.0281(5) Uani 1 1 d . . .
N1 N 0.31226(13) 0.54595(14) 0.52256(12) 0.0177(5) Uani 1 1 d . . .
N2 N 0.43695(14) 0.58377(16) 0.54716(15) 0.0269(6) Uani 1 1 d . . .
H2A H 0.4290 0.6329 0.5304 0.032 Uiso 1 1 calc R . .
H2B H 0.4808 0.5687 0.5641 0.032 Uiso 1 1 calc R . .
N3 N 0.49349(14) 0.84125(17) 0.89684(13) 0.0243(6) Uani 1 1 d . . .
N4 N 0.61330(15) 0.85071(19) 0.30009(14) 0.0292(6) Uani 1 1 d . . .
C1 C 0.36423(15) 0.79877(19) 0.69524(15) 0.0192(6) Uani 1 1 d . . .
C2 C 0.37389(17) 0.8785(2) 0.72161(17) 0.0259(7) Uani 1 1 d . . .
H2 H 0.3526 0.9224 0.6943 0.031 Uiso 1 1 calc R . .
C3 C 0.41498(17) 0.8933(2) 0.78839(17) 0.0289(7) Uani 1 1 d . . .
H3 H 0.4215 0.9467 0.8065 0.035 Uiso 1 1 calc R . .
C4 C 0.44604(16) 0.8265(2) 0.82742(16) 0.0217(6) Uani 1 1 d . . .
C5 C 0.43695(18) 0.7469(2) 0.80293(17) 0.0297(7) Uani 1 1 d . . .
H5 H 0.4584 0.7032 0.8304 0.036 Uiso 1 1 calc R . .
C6 C 0.39495(19) 0.7333(2) 0.73620(17) 0.0301(7) Uani 1 1 d . . .
H6 H 0.3874 0.6797 0.7189 0.036 Uiso 1 1 calc R . .
C7 C 0.32146(15) 0.78248(18) 0.62180(15) 0.0179(6) Uani 1 1 d . . .
C8 C 0.42747(15) 0.80143(19) 0.40211(15) 0.0189(6) Uani 1 1 d . . .
C9 C 0.44977(16) 0.88276(19) 0.39369(16) 0.0230(6) Uani 1 1 d . . .
H9 H 0.4234 0.9260 0.4103 0.028 Uiso 1 1 calc R . .
C10 C 0.51096(17) 0.8992(2) 0.36064(16) 0.0254(7) Uani 1 1 d . . .
H10 H 0.5265 0.9531 0.3552 0.031 Uiso 1 1 calc R . .
C11 C 0.54858(16) 0.8337(2) 0.33585(16) 0.0239(7) Uani 1 1 d . . .
C12 C 0.52764(16) 0.7523(2) 0.34299(17) 0.0263(7) Uani 1 1 d . . .
H12 H 0.5537 0.7094 0.3253 0.032 Uiso 1 1 calc R . .
C13 C 0.46683(16) 0.7362(2) 0.37720(17) 0.0247(6) Uani 1 1 d . . .
H13 H 0.4523 0.6821 0.3835 0.030 Uiso 1 1 calc R . .
C14 C 0.36115(15) 0.78346(17) 0.43853(14) 0.0164(6) Uani 1 1 d . . .
C15 C 0.38123(16) 0.53081(17) 0.54677(15) 0.0197(6) Uani 1 1 d . . .
C16 C 0.26913(16) 0.47545(17) 0.52794(15) 0.0175(6) Uani 1 1 d . . .
C17 C 0.19339(16) 0.46904(18) 0.50508(15) 0.0199(6) Uani 1 1 d . . .
H17 H 0.1672 0.5135 0.4830 0.024 Uiso 1 1 calc R . .
C18 C 0.15831(16) 0.39545(19) 0.51605(16) 0.0224(6) Uani 1 1 d . . .
H18 H 0.1083 0.3904 0.5002 0.027 Uiso 1 1 calc R . .
C19 C 0.19653(18) 0.32844(18) 0.55059(16) 0.0226(6) Uani 1 1 d . . .
C20 C 0.27197(17) 0.33340(18) 0.57273(17) 0.0230(6) Uani 1 1 d . . .
H20 H 0.2981 0.2892 0.5953 0.028 Uiso 1 1 calc R . .
C21 C 0.30644(16) 0.40705(18) 0.55965(15) 0.0204(6) Uani 1 1 d . . .
C22 C 0.1905(2) 0.1935(2) 0.60000(19) 0.0326(7) Uani 1 1 d . . .
H22A H 0.2305 0.1738 0.5767 0.049 Uiso 1 1 calc R . .
H22B H 0.1560 0.1495 0.6028 0.049 Uiso 1 1 calc R . .
H22C H 0.2088 0.2122 0.6480 0.049 Uiso 1 1 calc R . .
O9 O 0.54123(18) 0.5264(2) 0.66578(18) 0.0670(10) Uani 1 1 d . . .
N5 N 0.65829(17) 0.5050(2) 0.71774(17) 0.0441(8) Uani 1 1 d . . .
C23 C 0.5881(2) 0.5253(2) 0.7189(2) 0.0425(9) Uani 1 1 d . . .
H23 H 0.5740 0.5396 0.7633 0.051 Uiso 1 1 calc R . .
C24 C 0.7123(3) 0.5156(4) 0.7823(2) 0.0625(13) Uani 1 1 d . . .
H24A H 0.7463 0.5582 0.7739 0.094 Uiso 1 1 calc R . .
H24B H 0.7383 0.4648 0.7931 0.094 Uiso 1 1 calc R . .
H24C H 0.6877 0.5309 0.8225 0.094 Uiso 1 1 calc R . .
C25 C 0.6826(3) 0.4766(3) 0.6524(3) 0.0602(12) Uani 1 1 d . . .
H25A H 0.7003 0.4210 0.6590 0.090 Uiso 1 1 calc R . .
H25B H 0.7213 0.5116 0.6406 0.090 Uiso 1 1 calc R . .
H25C H 0.6424 0.4781 0.6136 0.090 Uiso 1 1 calc R . .


_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
Cu1 O3 1.956(2) 7_566 ?
Cu1 O2 1.9723(19) . ?
Cu1 O4 1.971(2) 7_566 ?
Cu1 O1 1.989(2) . ?
Cu1 N1 2.163(2) . ?
Cu1 Cu1 2.6970(6) 7_566 ?
S1 C21 1.746(3) . ?
S1 C15 1.763(3) . ?
O1 C14 1.258(4) . ?
O2 C7 1.255(4) . ?
O3 C7 1.262(4) . ?
O3 Cu1 1.9558(19) 7_566 ?
O4 C14 1.260(3) . ?
O4 Cu1 1.971(2) 7_566 ?
O5 N3 1.219(4) . ?
O6 N3 1.229(4) . ?
O7 N4 1.223(4) . ?
O8 N4 1.229(4) . ?
O10 C19 1.368(4) . ?
O10 C22 1.426(4) . ?
N1 C15 1.310(4) . ?
N1 C16 1.403(4) . ?
N2 C15 1.336(4) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C4 1.476(4) . ?
N4 C11 1.469(4) . ?
C1 C6 1.382(4) . ?
C1 C2 1.385(4) . ?
C1 C7 1.504(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(5) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.396(4) . ?
C8 C13 1.397(4) . ?
C8 C14 1.505(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C16 C21 1.392(4) . ?
C16 C17 1.403(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(5) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O9 C23 1.220(5) . ?
N5 C23 1.336(5) . ?
N5 C25 1.431(5) . ?
N5 C24 1.461(6) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O3 Cu1 O2 166.78(8) 7_566 . ?
O3 Cu1 O4 88.86(9) 7_566 7_566 ?
O2 Cu1 O4 88.53(9) . 7_566 ?
O3 Cu1 O1 89.46(8) 7_566 . ?
O2 Cu1 O1 90.14(8) . . ?
O4 Cu1 O1 166.84(8) 7_566 . ?
O3 Cu1 N1 100.11(9) 7_566 . ?
O2 Cu1 N1 93.09(9) . . ?
O4 Cu1 N1 98.46(9) 7_566 . ?
O1 Cu1 N1 94.69(9) . . ?
O3 Cu1 Cu1 85.78(6) 7_566 7_566 ?
O2 Cu1 Cu1 81.09(6) . 7_566 ?
O4 Cu1 Cu1 85.33(6) 7_566 7_566 ?
O1 Cu1 Cu1 81.52(6) . 7_566 ?
N1 Cu1 Cu1 173.01(6) . 7_566 ?
C21 S1 C15 89.16(14) . . ?
C14 O1 Cu1 125.41(18) . . ?
C7 O2 Cu1 125.71(18) . . ?
C7 O3 Cu1 120.76(18) . 7_566 ?
C14 O4 Cu1 121.72(18) . 7_566 ?
C19 O10 C22 117.0(2) . . ?
C15 N1 C16 110.7(2) . . ?
C15 N1 Cu1 122.83(19) . . ?
C16 N1 Cu1 124.41(18) . . ?
C15 N2 H2A 120.0 . . ?
C15 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
O5 N3 O6 123.6(2) . . ?
O5 N3 C4 118.1(3) . . ?
O6 N3 C4 118.2(3) . . ?
O7 N4 O8 123.7(3) . . ?
O7 N4 C11 118.0(3) . . ?
O8 N4 C11 118.3(3) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 C7 119.3(3) . . ?
C2 C1 C7 120.8(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 122.6(3) . . ?
C5 C4 N3 118.3(3) . . ?
C3 C4 N3 119.1(3) . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O2 C7 O3 126.6(3) . . ?
O2 C7 C1 116.7(2) . . ?
O3 C7 C1 116.7(3) . . ?
C9 C8 C13 120.2(3) . . ?
C9 C8 C14 120.2(3) . . ?
C13 C8 C14 119.6(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 122.7(3) . . ?
C10 C11 N4 118.9(3) . . ?
C12 C11 N4 118.4(3) . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
O1 C14 O4 126.0(3) . . ?
O1 C14 C8 117.2(2) . . ?
O4 C14 C8 116.7(3) . . ?
N1 C15 N2 126.0(3) . . ?
N1 C15 S1 115.2(2) . . ?
N2 C15 S1 118.9(2) . . ?
C21 C16 C17 118.7(3) . . ?
C21 C16 N1 115.4(3) . . ?
C17 C16 N1 125.9(3) . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
O10 C19 C20 124.2(3) . . ?
O10 C19 C18 115.4(3) . . ?
C20 C19 C18 120.5(3) . . ?
C21 C20 C19 117.2(3) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C20 C21 C16 123.3(3) . . ?
C20 C21 S1 127.2(2) . . ?
C16 C21 S1 109.5(2) . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N5 C25 120.7(4) . . ?
C23 N5 C24 120.4(3) . . ?
C25 N5 C24 118.9(4) . . ?
O9 C23 N5 124.5(4) . . ?
O9 C23 H23 117.8 . . ?
N5 C23 H23 117.8 . . ?
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 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu1 O1 C14 86.9(2) 7_566 . . . ?
O2 Cu1 O1 C14 -79.9(2) . . . . ?
O4 Cu1 O1 C14 4.2(5) 7_566 . . . ?
N1 Cu1 O1 C14 -173.0(2) . . . . ?
Cu1 Cu1 O1 C14 1.1(2) 7_566 . . . ?
O3 Cu1 O2 C7 -7.9(5) 7_566 . . . ?
O4 Cu1 O2 C7 -86.6(2) 7_566 . . . ?
O1 Cu1 O2 C7 80.3(2) . . . . ?
N1 Cu1 O2 C7 175.0(2) . . . . ?
Cu1 Cu1 O2 C7 -1.1(2) 7_566 . . . ?
O3 Cu1 N1 C15 135.7(2) 7_566 . . . ?
O2 Cu1 N1 C15 -44.9(2) . . . . ?
O4 Cu1 N1 C15 -133.9(2) 7_566 . . . ?
O1 Cu1 N1 C15 45.5(2) . . . . ?
Cu1 Cu1 N1 C15 -11.4(7) 7_566 . . . ?
O3 Cu1 N1 C16 -62.1(2) 7_566 . . . ?
O2 Cu1 N1 C16 117.2(2) . . . . ?
O4 Cu1 N1 C16 28.3(2) 7_566 . . . ?
O1 Cu1 N1 C16 -152.4(2) . . . . ?
Cu1 Cu1 N1 C16 150.7(4) 7_566 . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
C7 C1 C2 C3 -178.2(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 N3 176.6(3) . . . . ?
O5 N3 C4 C5 -1.1(4) . . . . ?
O6 N3 C4 C5 177.9(3) . . . . ?
O5 N3 C4 C3 -178.5(3) . . . . ?
O6 N3 C4 C3 0.4(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
N3 C4 C5 C6 -177.3(3) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C7 C1 C6 C5 177.6(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
Cu1 O2 C7 O3 -0.6(4) . . . . ?
Cu1 O2 C7 C1 -179.96(17) . . . . ?
Cu1 O3 C7 O2 2.7(4) 7_566 . . . ?
Cu1 O3 C7 C1 -177.90(18) 7_566 . . . ?
C6 C1 C7 O2 -4.7(4) . . . . ?
C2 C1 C7 O2 174.4(3) . . . . ?
C6 C1 C7 O3 175.9(3) . . . . ?
C2 C1 C7 O3 -5.0(4) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C14 C8 C9 C10 179.6(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 N4 179.5(3) . . . . ?
O7 N4 C11 C10 -2.7(4) . . . . ?
O8 N4 C11 C10 178.1(3) . . . . ?
O7 N4 C11 C12 177.0(3) . . . . ?
O8 N4 C11 C12 -2.2(4) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
N4 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C8 1.3(4) . . . . ?
C9 C8 C13 C12 -1.0(4) . . . . ?
C14 C8 C13 C12 179.4(3) . . . . ?
Cu1 O1 C14 O4 -0.9(4) . . . . ?
Cu1 O1 C14 C8 179.43(16) . . . . ?
Cu1 O4 C14 O1 -0.1(4) 7_566 . . . ?
Cu1 O4 C14 C8 179.52(17) 7_566 . . . ?
C9 C8 C14 O1 -167.3(2) . . . . ?
C13 C8 C14 O1 12.3(4) . . . . ?
C9 C8 C14 O4 13.0(4) . . . . ?
C13 C8 C14 O4 -167.4(3) . . . . ?
C16 N1 C15 N2 177.7(3) . . . . ?
Cu1 N1 C15 N2 -18.0(4) . . . . ?
C16 N1 C15 S1 -0.7(3) . . . . ?
Cu1 N1 C15 S1 163.64(13) . . . . ?
C21 S1 C15 N1 -0.9(2) . . . . ?
C21 S1 C15 N2 -179.5(3) . . . . ?
C15 N1 C16 C21 2.6(4) . . . . ?
Cu1 N1 C16 C21 -161.5(2) . . . . ?
C15 N1 C16 C17 -178.1(3) . . . . ?
Cu1 N1 C16 C17 17.9(4) . . . . ?
C21 C16 C17 C18 1.1(4) . . . . ?
N1 C16 C17 C18 -178.2(3) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C22 O10 C19 C20 6.7(4) . . . . ?
C22 O10 C19 C18 -174.3(3) . . . . ?
C17 C18 C19 O10 178.8(3) . . . . ?
C17 C18 C19 C20 -2.2(4) . . . . ?
O10 C19 C20 C21 179.5(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C16 1.9(5) . . . . ?
C19 C20 C21 S1 -178.3(2) . . . . ?
C17 C16 C21 C20 -2.8(4) . . . . ?
N1 C16 C21 C20 176.6(3) . . . . ?
C17 C16 C21 S1 177.4(2) . . . . ?
N1 C16 C21 S1 -3.2(3) . . . . ?
C15 S1 C21 C20 -177.6(3) . . . . ?
C15 S1 C21 C16 2.2(2) . . . . ?
C25 N5 C23 O9 -4.7(7) . . . . ?
C24 N5 C23 O9 172.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.085
