# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_H4-Zn
_database_code_depnum_ccdc_archive 'CCDC 2116076'
loop_
_audit_author_name
_audit_author_address
'Hequn Cai'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_chemical_formula_moiety         
'C42 H30 N12 O24 S2 Zn3, 2(C2 H8 N), 2[NH2(CH3)2]'
_chemical_formula_sum            'C56 H76 N18 O26 S2 Zn3 '
_chemical_formula_weight         1677.652
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   30.492(2)
_cell_length_b                   11.9895(9)
_cell_length_c                   21.9612(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.883(1)
_cell_angle_gamma                90
_cell_volume                     7550.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.19
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3479.612
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9827
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23565
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9827
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9827
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              37
_reflns_limit_h_min              -39
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5571
_reflns_number_total             9171
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.8524
_refine_diff_density_min         -0.7362
_refine_diff_density_rms         0.1339
_refine_ls_d_res_high            0.7513
_refine_ls_d_res_low             11.0615
_refine_ls_goodness_of_fit_ref   0.9619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     407
_refine_ls_number_reflns         9171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      0.9619
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1065
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C14(H14), C18(H18), C16(H16), C1(H1a), C5(H5), C3(H3a)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C1W(H1Wc,H1Wd,H1We), C2W(H2Wa,H2Wb,
 H2Wc)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 1.0 0.62887(4) 0.75 0.02712(12) Uani 1.000000 2 S T P
Zn2 Zn 0.781508(10) 0.17282(3) 0.929953(15) 0.02671(10) Uani 1.000000 1 . . .
S1 S 0.81613(2) 0.32623(6) 1.04695(3) 0.02981(17) Uani 1.000000 1 . . .
O9 O 0.81170(6) 0.20976(16) 1.02101(9) 0.0334(5) Uani 1.000000 1 . . .
O5 O 0.94428(6) 0.53755(17) 0.73512(10) 0.0372(5) Uani 1.000000 1 . . .
O8 O 0.78451(6) 0.25349(18) 0.85466(9) 0.0377(5) Uani 1.000000 1 . . .
O7 O 0.85919(7) 0.24440(18) 0.91227(9) 0.0403(5) Uani 1.000000 1 . . .
O12 O 0.78662(6) 0.33112(17) 1.08909(9) 0.0386(5) Uani 1.000000 1 . . .
O1 O 0.52388(7) 0.78413(18) 0.33061(10) 0.0418(5) Uani 1.000000 1 . . .
N2 N 0.70083(7) 0.50835(18) 0.57664(10) 0.0266(5) Uani 1.000000 1 . . .
O11 O 0.86391(7) 0.34335(19) 1.08915(11) 0.0488(6) Uani 1.000000 1 . . .
O6 O 0.96877(7) 0.4785(2) 0.83705(11) 0.0601(7) Uani 1.000000 1 . . .
N1 N 0.63018(7) 0.5289(2) 0.49632(11) 0.0355(6) Uani 1.000000 1 . . .
H1 H 0.64480(7) 0.5808(2) 0.48410(11) 0.0426(7) Uiso 1.000000 1 R . .
N4 N 0.71529(8) 0.3454(2) 0.64317(12) 0.0408(7) Uani 1.000000 1 . . .
N3 N 0.63972(8) 0.3750(2) 0.56284(12) 0.0375(6) Uani 1.000000 1 . . .
N6 N 0.77365(7) 0.4719(2) 0.65144(11) 0.0361(6) Uani 1.000000 1 . . .
H6 H 0.78202(7) 0.5262(2) 0.63227(11) 0.0433(7) Uiso 1.000000 1 R . .
O3 O 0.43005(7) 0.3704(2) 0.40445(13) 0.0576(7) Uani 1.000000 1 . . .
H3 H 0.41408(11) 0.3181(15) 0.4088(17) 0.0864(10) Uiso 1.000000 1 GR . .
O4 O 0.48857(8) 0.2635(2) 0.46474(13) 0.0726(8) Uani 1.000000 1 . . .
O10 O 0.80048(9) 0.4038(2) 0.99461(12) 0.0669(7) Uani 1.000000 1 . . .
C9 C 0.65704(9) 0.4675(2) 0.54654(13) 0.0292(6) Uani 1.000000 1 . . .
N1W N 0.56013(8) -0.0222(2) 0.41350(13) 0.0479(7) Uani 1.000000 1 . . .
H1Wa H 0.53139(8) -0.0162(2) 0.38378(13) 0.0575(9) Uiso 1.000000 1 R . .
H1Wb H 0.57617(8) -0.0715(2) 0.39836(13) 0.0575(9) Uiso 1.000000 1 R . .
C10 C 0.72857(9) 0.4387(2) 0.62360(13) 0.0304(7) Uani 1.000000 1 . . .
C14 C 0.85407(9) 0.4678(2) 0.71592(13) 0.0292(6) Uani 1.000000 1 . . .
H14 H 0.85982(9) 0.5099(2) 0.68385(13) 0.0351(8) Uiso 1.000000 1 R . .
C17 C 0.83700(9) 0.3416(2) 0.81113(13) 0.0278(6) Uani 1.000000 1 . . .
C18 C 0.88198(9) 0.3788(2) 0.82030(13) 0.0303(6) Uani 1.000000 1 . . .
H18 H 0.90621(9) 0.3614(2) 0.85824(13) 0.0363(8) Uiso 1.000000 1 R . .
C16 C 0.80053(9) 0.3678(2) 0.75478(13) 0.0301(6) Uani 1.000000 1 . . .
H16 H 0.77054(9) 0.3429(2) 0.74921(13) 0.0362(8) Uiso 1.000000 1 R . .
C19 C 0.89064(9) 0.4422(2) 0.77251(13) 0.0288(6) Uani 1.000000 1 . . .
C6 C 0.58196(9) 0.5224(2) 0.46030(13) 0.0323(7) Uani 1.000000 1 . . .
O2 O 0.45709(8) 0.6934(2) 0.29391(14) 0.0874(10) Uani 1.000000 1 . . .
C21 C 0.82719(9) 0.2754(2) 0.86313(14) 0.0307(6) Uani 1.000000 1 . . .
C15 C 0.80867(9) 0.4308(2) 0.70688(13) 0.0288(6) Uani 1.000000 1 . . .
N5 N 0.65363(9) 0.2282(2) 0.63447(14) 0.0597(9) Uani 1.000000 1 . . .
C20 C 0.93876(10) 0.4890(2) 0.78326(15) 0.0351(7) Uani 1.000000 1 . . .
C1 C 0.56389(9) 0.6102(2) 0.41793(13) 0.0337(7) Uani 1.000000 1 . . .
H1a H 0.58344(9) 0.6675(2) 0.41445(13) 0.0405(8) Uiso 1.000000 1 R . .
C2 C 0.51672(9) 0.6130(2) 0.38061(14) 0.0358(7) Uani 1.000000 1 . . .
C11 C 0.66995(11) 0.3190(3) 0.61300(15) 0.0406(8) Uani 1.000000 1 . . .
C5 C 0.55289(10) 0.4354(3) 0.46508(14) 0.0377(8) Uani 1.000000 1 . . .
H5 H 0.56497(10) 0.3752(3) 0.49230(14) 0.0452(9) Uiso 1.000000 1 R . .
C4 C 0.50562(10) 0.4399(3) 0.42863(14) 0.0386(8) Uani 1.000000 1 . . .
C8 C 0.47472(11) 0.3481(3) 0.43523(16) 0.0453(8) Uani 1.000000 1 . . .
C3 C 0.48754(10) 0.5288(3) 0.38734(15) 0.0424(8) Uani 1.000000 1 . . .
H3a H 0.45575(10) 0.5319(3) 0.36409(15) 0.0509(10) Uiso 1.000000 1 R . .
C7 C 0.49751(11) 0.7041(3) 0.33214(15) 0.0446(8) Uani 1.000000 1 . . .
C12 C 0.60449(13) 0.1946(3) 0.6067(2) 0.0835(15) Uani 1.000000 1 . . .
H12a H 0.5957(3) 0.190(2) 0.5604(2) 0.125(2) Uiso 1.000000 1 GR . .
H12b H 0.6004(2) 0.1231(12) 0.6236(11) 0.125(2) Uiso 1.000000 1 GR . .
H12c H 0.58528(16) 0.2488(13) 0.6178(12) 0.125(2) Uiso 1.000000 1 GR . .
C13 C 0.68352(16) 0.1618(4) 0.6891(2) 0.1031(19) Uani 1.000000 1 . . .
H13a H 0.6802(10) 0.188(2) 0.7286(3) 0.155(3) Uiso 1.000000 1 GR . .
H13b H 0.6745(9) 0.0848(6) 0.6827(9) 0.155(3) Uiso 1.000000 1 GR . .
H13c H 0.7155(2) 0.169(3) 0.6918(11) 0.155(3) Uiso 1.000000 1 GR . .
C1W C 0.58326(16) 0.0864(4) 0.4205(2) 0.0869(14) Uani 1.000000 1 . . .
H1Wc H 0.5848(10) 0.1095(13) 0.3794(4) 0.130(2) Uiso 1.000000 1 GR . .
H1Wd H 0.5659(6) 0.1403(7) 0.4353(15) 0.130(2) Uiso 1.000000 1 GR . .
H1We H 0.6143(4) 0.0806(7) 0.4514(11) 0.130(2) Uiso 1.000000 1 GR . .
C2W C 0.55595(16) -0.0661(4) 0.4732(2) 0.0868(15) Uani 1.000000 1 . . .
H2Wa H 0.5376(9) -0.1331(15) 0.4639(3) 0.130(2) Uiso 1.000000 1 GR . .
H2Wb H 0.58643(18) -0.082(2) 0.5033(6) 0.130(2) Uiso 1.000000 1 GR . .
H2Wc H 0.5411(10) -0.0117(11) 0.4917(8) 0.130(2) Uiso 1.000000 1 GR . .


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
Zn1 O5 1.9532(19) . ?
Zn1 O5 1.9532(19) 2_756 ?
Zn1 O1 1.969(2) 7_666 ?
Zn1 O1 1.969(2) 8_566 ?
Zn2 O9 1.9469(18) . ?
Zn2 O8 1.9445(19) . ?
Zn2 O12 1.9751(18) 7_657 ?
Zn2 N2 2.062(2) 6_646 ?
S1 O9 1.497(2) . ?
S1 O12 1.495(2) . ?
S1 O11 1.451(2) . ?
S1 O10 1.429(2) . ?
O5 C20 1.267(3) . ?
O8 C21 1.278(3) . ?
O7 C21 1.240(3) . ?
O1 C7 1.259(4) . ?
N2 C9 1.364(3) . ?
N2 C10 1.372(3) . ?
O6 C20 1.230(3) . ?
N1 H1 0.8600 . ?
N1 C9 1.347(3) . ?
N1 C6 1.415(3) . ?
N4 C10 1.311(3) . ?
N4 C11 1.352(4) . ?
N3 C9 1.328(3) . ?
N3 C11 1.351(3) . ?
N6 H6 0.8600 . ?
N6 C10 1.360(3) . ?
N6 C15 1.407(3) . ?
O3 H3 0.8200 . ?
O3 C8 1.326(4) . ?
O4 C8 1.200(4) . ?
N1W H1Wa 0.9000 . ?
N1W H1Wb 0.9000 . ?
N1W C1W 1.464(5) . ?
N1W C2W 1.458(5) . ?
C14 H14 0.9300 . ?
C14 C19 1.393(4) . ?
C14 C15 1.402(4) . ?
C17 C18 1.390(4) . ?
C17 C16 1.389(3) . ?
C17 C21 1.502(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(4) . ?
C19 C20 1.513(4) . ?
C6 C1 1.389(4) . ?
C6 C5 1.396(4) . ?
O2 C7 1.240(4) . ?
N5 C11 1.347(4) . ?
N5 C12 1.469(4) . ?
N5 C13 1.470(4) . ?
C1 H1a 0.9300 . ?
C1 C2 1.393(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.498(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.392(4) . ?
C4 C8 1.488(4) . ?
C4 C3 1.386(4) . ?
C3 H3a 0.9300 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C1W H1Wc 0.9600 . ?
C1W H1Wd 0.9600 . ?
C1W H1We 0.9600 . ?
C2W H2Wa 0.9600 . ?
C2W H2Wb 0.9600 . ?
C2W H2Wc 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
O5 Zn1 O5 111.81(12) 2_756 . ?
O1 Zn1 O5 118.82(9) 8_566 . ?
O1 Zn1 O5 96.43(8) 8_566 2_756 ?
O1 Zn1 O5 96.43(8) 7_666 . ?
O1 Zn1 O5 118.82(9) 7_666 2_756 ?
O1 Zn1 O1 116.00(13) 8_566 7_666 ?
O8 Zn2 O9 128.15(9) . . ?
O12 Zn2 O9 108.59(8) 7_657 . ?
O12 Zn2 O8 100.50(8) 7_657 . ?
N2 Zn2 O9 104.25(8) 6_646 . ?
N2 Zn2 O8 109.08(9) 6_646 . ?
N2 Zn2 O12 104.08(8) 6_646 7_657 ?
O12 S1 O9 106.07(12) . . ?
O11 S1 O9 108.42(12) . . ?
O11 S1 O12 106.51(12) . . ?
O10 S1 O9 109.82(13) . . ?
O10 S1 O12 111.45(14) . . ?
O10 S1 O11 114.19(15) . . ?
S1 O9 Zn2 123.58(12) . . ?
C20 O5 Zn1 118.21(18) . . ?
C21 O8 Zn2 108.59(17) . . ?
S1 O12 Zn2 132.76(12) . 7_657 ?
C7 O1 Zn1 112.54(18) . 7_666 ?
C9 N2 Zn2 123.07(18) . 6_656 ?
C10 N2 Zn2 121.72(17) . 6_656 ?
C10 N2 C9 113.4(2) . . ?
C9 N1 H1 114.57(15) . . ?
C6 N1 H1 114.57(15) . . ?
C6 N1 C9 130.9(2) . . ?
C11 N4 C10 114.7(2) . . ?
C11 N3 C9 114.3(2) . . ?
C10 N6 H6 115.11(15) . . ?
C15 N6 H6 115.11(14) . . ?
C15 N6 C10 129.8(2) . . ?
C8 O3 H3 109.5 . . ?
N1 C9 N2 115.0(2) . . ?
N3 C9 N2 125.6(2) . . ?
N3 C9 N1 119.3(2) . . ?
H1Wb N1W H1Wa 107.6 . . ?
C1W N1W H1Wa 108.7(2) . . ?
C1W N1W H1Wb 108.7(2) . . ?
C2W N1W H1Wa 108.7(2) . . ?
C2W N1W H1Wb 108.7(2) . . ?
C2W N1W C1W 114.4(3) . . ?
N4 C10 N2 125.8(2) . . ?
N6 C10 N2 115.5(2) . . ?
N6 C10 N4 118.7(2) . . ?
C19 C14 H14 119.71(16) . . ?
C15 C14 H14 119.71(16) . . ?
C15 C14 C19 120.6(3) . . ?
C16 C17 C18 120.5(3) . . ?
C21 C17 C18 120.1(2) . . ?
C21 C17 C16 119.4(2) . . ?
H18 C18 C17 120.11(16) . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.11(15) . . ?
H16 C16 C17 119.86(16) . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.86(15) . . ?
C18 C19 C14 119.6(2) . . ?
C20 C19 C14 119.8(2) . . ?
C20 C19 C18 120.5(2) . . ?
C1 C6 N1 115.6(2) . . ?
C5 C6 N1 124.4(3) . . ?
C5 C6 C1 119.9(2) . . ?
O7 C21 O8 121.7(3) . . ?
C17 C21 O8 117.0(2) . . ?
C17 C21 O7 121.2(2) . . ?
C14 C15 N6 115.7(2) . . ?
C16 C15 N6 124.7(2) . . ?
C16 C15 C14 119.2(2) . . ?
C12 N5 C11 121.5(3) . . ?
C13 N5 C11 121.5(3) . . ?
C13 N5 C12 116.9(3) . . ?
O6 C20 O5 125.6(3) . . ?
C19 C20 O5 115.9(2) . . ?
C19 C20 O6 118.5(3) . . ?
H1a C1 C6 119.74(16) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 H1a 119.74(17) . . ?
C3 C2 C1 119.4(3) . . ?
C7 C2 C1 120.8(3) . . ?
C7 C2 C3 119.8(3) . . ?
N3 C11 N4 125.7(3) . . ?
N5 C11 N4 117.1(3) . . ?
N5 C11 N3 117.2(3) . . ?
H5 C5 C6 120.39(16) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.39(17) . . ?
C8 C4 C5 118.8(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 C8 120.6(3) . . ?
O4 C8 O3 123.9(3) . . ?
C4 C8 O3 112.1(3) . . ?
C4 C8 O4 124.0(3) . . ?
C4 C3 C2 120.2(3) . . ?
H3a C3 C2 119.91(17) . . ?
H3a C3 C4 119.91(17) . . ?
O2 C7 O1 123.9(3) . . ?
C2 C7 O1 118.4(3) . . ?
C2 C7 O2 117.6(3) . . ?
H12a C12 N5 109.5 . . ?
H12b C12 N5 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 N5 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 N5 109.5 . . ?
H13b C13 N5 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N5 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H1Wc C1W N1W 109.5 . . ?
H1Wd C1W N1W 109.5 . . ?
H1Wd C1W H1Wc 109.5 . . ?
H1We C1W N1W 109.5 . . ?
H1We C1W H1Wc 109.5 . . ?
H1We C1W H1Wd 109.5 . . ?
H2Wa C2W N1W 109.5 . . ?
H2Wb C2W N1W 109.5 . . ?
H2Wb C2W H2Wa 109.5 . . ?
H2Wc C2W N1W 109.5 . . ?
H2Wc C2W H2Wa 109.5 . . ?
H2Wc C2W H2Wb 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
Zn1 O5 C20 O6 -12.9(3) . . . . ?
Zn1 O5 C20 O6 -12.9(3) 2_756 . . . ?
Zn1 O5 C20 C19 166.30(19) . . . . ?
Zn1 O5 C20 C19 166.30(19) 2_756 . . . ?
Zn1 O1 C7 O2 -13.2(3) 7_666 . . . ?
Zn1 O1 C7 O2 -13.2(3) 8_465 . . . ?
Zn1 O1 C7 C2 163.4(2) 8_465 . . . ?
Zn1 O1 C7 C2 163.4(2) 7_666 . . . ?
Zn2 O9 S1 O12 113.37(14) . . . . ?
Zn2 O9 S1 O11 -132.58(15) . . . . ?
Zn2 O9 S1 O10 -7.19(18) . . . . ?
Zn2 O8 C21 O7 1.6(2) . . . . ?
Zn2 O8 C21 C17 -177.84(16) . . . . ?
Zn2 O12 S1 O9 -69.85(18) 7_657 . . . ?
Zn2 O12 S1 O11 174.79(17) 7_657 . . . ?
Zn2 O12 S1 O10 49.6(2) 7_657 . . . ?
Zn2 N2 C9 N1 20.7(2) 6_656 . . . ?
Zn2 N2 C9 N3 -159.1(2) 6_656 . . . ?
Zn2 N2 C10 N4 160.1(2) 6_656 . . . ?
Zn2 N2 C10 N6 -19.8(2) 6_656 . . . ?
O5 C20 C19 C14 -9.4(3) . . . . ?
O5 C20 C19 C18 174.3(3) . . . . ?
O8 C21 C17 C18 173.0(3) . . . . ?
O8 C21 C17 C16 -5.1(3) . . . . ?
O7 C21 C17 C18 -6.4(3) . . . . ?
O7 C21 C17 C16 175.4(3) . . . . ?
O1 C7 C2 C1 -7.2(4) . . . . ?
O1 C7 C2 C3 174.5(3) . . . . ?
N2 C9 N1 C6 -169.6(2) . . . . ?
N2 C9 N3 C11 -1.4(4) . . . . ?
N2 C10 N4 C11 -0.0(4) . . . . ?
N2 C10 N6 C15 168.7(2) . . . . ?
O6 C20 C19 C14 169.8(3) . . . . ?
O6 C20 C19 C18 -6.5(4) . . . . ?
N1 C9 N3 C11 178.8(3) . . . . ?
N1 C6 C1 C2 -179.2(3) . . . . ?
N1 C6 C5 C4 178.0(3) . . . . ?
N4 C10 N6 C15 -11.2(4) . . . . ?
N4 C11 N3 C9 -4.7(4) . . . . ?
N4 C11 N5 C12 177.7(4) . . . . ?
N4 C11 N5 C13 1.1(4) . . . . ?
N3 C11 N5 C12 -2.9(4) . . . . ?
N3 C11 N5 C13 -179.5(4) . . . . ?
N6 C15 C14 C19 173.1(2) . . . . ?
N6 C15 C16 C17 -172.8(3) . . . . ?
O3 C8 C4 C5 171.7(3) . . . . ?
O3 C8 C4 C3 -7.7(4) . . . . ?
O4 C8 C4 C5 -8.5(4) . . . . ?
O4 C8 C4 C3 172.1(4) . . . . ?
C14 C19 C18 C17 0.1(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C17 C18 C19 C20 176.4(3) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
C6 C1 C2 C7 -176.6(3) . . . . ?
C6 C5 C4 C8 -178.6(3) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
O2 C7 C2 C1 169.6(3) . . . . ?
O2 C7 C2 C3 -8.7(4) . . . . ?
C1 C2 C3 C4 -3.0(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C2 C3 C4 C8 -178.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.832 -0.250 -0.582 1236.4 281.3 '4 C5H15N2O'
2 -0.344 0.250 -0.594 1236.4 281.3 '4 C5H15N2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_x_Sq
_database_code_depnum_ccdc_archive 'CCDC 2116260'
loop_
_audit_author_name
_audit_author_address
'Hequn Cai'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C49  H140  Cl  Cu2  N15  O49 '
_chemical_formula_sum            'C49 H140 Cl Cu2 N15 O49'
_chemical_formula_weight         1886.28

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'

_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'

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

_cell_length_a                   27.9557(9)
_cell_length_b                   27.9557(9)
_cell_length_c                   27.9557(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21848(2)
_cell_formula_units_Z            24
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1874
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.20

_exptl_crystal_description       block-like
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.441
_exptl_crystal_F_000             24144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.491
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ;


_reflns_Friedel_fraction         is
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+35.3266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1886
_refine_ls_number_parameters     133
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.2505
_refine_ls_wR_factor_gt          0.2404
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.009
_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
Cu1 Cu 0.26894(4) 0.000000 0.26894(4) 0.039(2) Uani 1 4 d S T P . .
Cu2 Cu 0.20203(4) 0.000000 0.20203(4) 0.038(2) Uani 1 4 d S T P . .
O1 O 0.1474(4) 0.000000 0.1474(4) 0.099(6) Uani 1 4 d S T P . .
H1C H 0.122694 0.017340 0.150920 0.148 Uiso 0.5 1 d R U P . .
O2 O 0.1724(2) 0.0485(2) 0.2417(2) 0.060(3) Uani 1 1 d . . . . .
O3 O 0.2280(2) 0.05013(19) 0.2983(2) 0.055(2) Uani 1 1 d . . . . .
N1 N 0.1716(3) 0.1716(3) 0.4189(3) 0.058(3) Uani 1 2 d S TU P . .
H1 H 0.193389 0.193389 0.419118 0.069 Uiso 0.358(14) 2 calc R U P A 1
H1B H 0.182047 0.202410 0.419647 0.069 Uiso 0.321(7) 1 d R U P A 2
C1 C 0.1910(3) 0.0647(3) 0.2796(3) 0.045(3) Uani 1 1 d . U . . .
C2 C 0.1646(3) 0.1040(3) 0.3045(3) 0.046(3) Uani 1 1 d . U . . .
C3 C 0.1271(3) 0.1271(3) 0.2827(4) 0.044(3) Uani 1 2 d S TU P . .
H3 H 0.117119 0.117120 0.252569 0.053 Uiso 1 2 calc R U P . .
C4 C 0.1798(3) 0.1183(3) 0.3502(3) 0.052(3) Uani 1 1 d . U . . .
H4 H 0.205261 0.103069 0.365270 0.062 Uiso 1 1 calc R U . A .
C5 C 0.1559(3) 0.1559(3) 0.3725(4) 0.049(3) Uani 1 2 d S TU P . .
N2 N 0.1759(3) 0.1759(3) 0.500000 0.053(4) Uani 1 4 d S TU P . .
N3 N 0.1219(7) 0.1219(7) 0.4578(9) 0.088(7) Uani 0.358(14) 2 d DS TU P A 1
C6 C 0.1566(6) 0.1566(6) 0.4613(14) 0.059(7) Uani 0.358(14) 2 d DS TU P A 1
C7 C 0.1039(7) 0.1039(7) 0.500000 0.095(8) Uani 0.358(14) 4 d DS TU P A 1
Cl1 Cl 0.0622(8) 0.0622(8) 0.500000 0.263(17) Uani 0.358(14) 4 d DS TU P A 1
N3B N 0.1693(8) 0.1017(7) 0.4553(7) 0.074(6) Uani 0.321(7) 1 d D U P A 2
C6B C 0.1738(6) 0.1508(8) 0.4537(12) 0.074(7) Uani 0.321(7) 1 d D U P A 2
C7B C 0.1675(16) 0.0816(8) 0.500000 0.093(8) Uani 0.321(7) 2 d DS TU P A 2
Cl1B Cl 0.1606(11) 0.0254(8) 0.500000 0.187(8) Uani 0.321(7) 2 d DS TU P A 2


_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 1.987(5) 22 ?
Cu1 O3 1.987(5) 51 ?
Cu1 O3 1.987(5) 72 ?
Cu1 O3 1.987(5) . ?
Cu1 N2 2.182(13) 81 ?
Cu1 Cu2 2.646(2) . ?
Cu2 O2 1.938(6) 72 ?
Cu2 O2 1.938(6) 22 ?
Cu2 O2 1.938(6) 51 ?
Cu2 O2 1.938(6) . ?
Cu2 O1 2.160(14) . ?
O1 H1C 0.8492 . ?
O1 H1C 0.8492 51 ?
O1 H1C 0.8492 22 ?
O1 H1C 0.8492 72 ?
O2 C1 1.264(9) . ?
O3 C1 1.228(9) . ?
N1 C6B 1.14(3) 62 ?
N1 C6B 1.14(3) . ?
N1 C6 1.33(4) . ?
N1 C5 1.437(15) . ?
N1 H1 0.8600 . ?
N1 H1B 0.9084 . ?
N1 H1B 0.9084 62 ?
C1 C2 1.496(10) . ?
C2 C3 1.373(9) . ?
C2 C4 1.406(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(10) . ?
C4 H4 0.9300 . ?
N2 C6 1.32(4) . ?
N2 C6 1.32(4) 50_556 ?
N2 C6B 1.47(3) . ?
N2 C6B 1.47(3) 50_556 ?
N2 C6B 1.47(3) 62 ?
N2 C6B 1.47(3) 13_556 ?
N3 C6 1.376(14) . ?
N3 C7 1.377(14) . ?
C7 Cl1 1.65(2) . ?
N3B C7B 1.372(13) . ?
N3B C6B 1.378(14) . ?
C6B C6B 0.91(4) 62 ?
C7B Cl1B 1.581(18) . ?
Cl1B Cl1B 1.42(4) 51 ?

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 O3 88.8(4) 22 51 ?
O3 Cu1 O3 89.7(4) 22 72 ?
O3 Cu1 O3 166.8(4) 51 72 ?
O3 Cu1 O3 166.8(4) 22 . ?
O3 Cu1 O3 89.7(4) 51 . ?
O3 Cu1 O3 88.8(4) 72 . ?
O3 Cu1 N2 96.60(18) 22 81 ?
O3 Cu1 N2 96.60(18) 51 81 ?
O3 Cu1 N2 96.60(18) 72 81 ?
O3 Cu1 N2 96.60(18) . 81 ?
O3 Cu1 Cu2 83.40(18) 22 . ?
O3 Cu1 Cu2 83.40(18) 51 . ?
O3 Cu1 Cu2 83.40(18) 72 . ?
O3 Cu1 Cu2 83.40(18) . . ?
N2 Cu1 Cu2 180.0(3) 81 . ?
O2 Cu2 O2 88.9(4) 72 22 ?
O2 Cu2 O2 168.1(3) 72 51 ?
O2 Cu2 O2 89.9(4) 22 51 ?
O2 Cu2 O2 89.9(4) 72 . ?
O2 Cu2 O2 168.1(3) 22 . ?
O2 Cu2 O2 88.9(4) 51 . ?
O2 Cu2 O1 95.93(17) 72 . ?
O2 Cu2 O1 95.93(17) 22 . ?
O2 Cu2 O1 95.93(17) 51 . ?
O2 Cu2 O1 95.93(17) . . ?
O2 Cu2 Cu1 84.07(17) 72 . ?
O2 Cu2 Cu1 84.07(17) 22 . ?
O2 Cu2 Cu1 84.07(17) 51 . ?
O2 Cu2 Cu1 84.07(17) . . ?
O1 Cu2 Cu1 180.0(4) . . ?
Cu2 O1 H1C 119.5 . . ?
Cu2 O1 H1C 119.501(1) . 51 ?
H1C O1 H1C 69.6 . 51 ?
Cu2 O1 H1C 119.501(1) . 22 ?
H1C O1 H1C 121.0 . 22 ?
H1C O1 H1C 82.1 51 22 ?
Cu2 O1 H1C 119.5 . 72 ?
H1C O1 H1C 82.1 . 72 ?
H1C O1 H1C 121.0 51 72 ?
H1C O1 H1C 69.6 22 72 ?
C1 O2 Cu2 123.7(5) . . ?
C1 O3 Cu1 122.9(5) . . ?
C6B N1 C6B 47(2) 62 . ?
C6B N1 C5 129.2(17) 62 . ?
C6B N1 C5 129.2(17) . . ?
C6 N1 C5 127.8(17) . . ?
C6 N1 H1 116.1 . . ?
C5 N1 H1 116.1 . . ?
C6B N1 H1B 95.3 62 . ?
C6B N1 H1B 116.6 . . ?
C5 N1 H1B 114.2 . . ?
C6B N1 H1B 116.6(15) 62 62 ?
C6B N1 H1B 95.3(10) . 62 ?
C6 N1 H1B 112.3(13) . 62 ?
C5 N1 H1B 114.2(5) . 62 ?
H1 N1 H1B 26.3 . 62 ?
H1B N1 H1B 52.6 . 62 ?
O3 C1 O2 125.8(7) . . ?
O3 C1 C2 117.5(7) . . ?
O2 C1 C2 116.7(7) . . ?
C3 C2 C4 120.1(7) . . ?
C3 C2 C1 121.1(7) . . ?
C4 C2 C1 118.8(7) . . ?
C2 C3 C2 121.3(10) 62 . ?
C2 C3 H3 119.4 62 . ?
C2 C3 H3 119.4 . . ?
C5 C4 C2 118.4(8) . . ?
C5 C4 H4 120.8 . . ?
C2 C4 H4 120.8 . . ?
C4 C5 C4 121.7(11) 62 . ?
C4 C5 N1 119.1(5) 62 . ?
C4 C5 N1 119.1(5) . . ?
C6 N2 C6 110(2) . 50_556 ?
C6 N2 C6B 120.6(14) . 50_556 ?
C6 N2 C6B 21.9(8) 50_556 50_556 ?
C6B N2 C6B 123.0(17) . 50_556 ?
C6 N2 C6B 21.9(8) . 62 ?
C6 N2 C6B 120.6(14) 50_556 62 ?
C6 N2 C6B 120.6(14) . 13_556 ?
C6 N2 C6B 21.9(8) 50_556 13_556 ?
C6B N2 C6B 137.3(15) . 13_556 ?
C6B N2 C6B 35.9(14) 50_556 13_556 ?
C6B N2 C6B 123.0(17) 62 13_556 ?
C6 N2 Cu1 125.1(12) . 77 ?
C6 N2 Cu1 125.1(12) 50_556 77 ?
C6 N3 C7 117.0(19) . . ?
N2 C6 N1 118(2) . . ?
N2 C6 N3 129(2) . . ?
N1 C6 N3 113(3) . . ?
N3 C7 N3 118(3) 50_556 . ?
N3 C7 Cl1 121.1(13) 50_556 . ?
N3 C7 Cl1 121.1(13) . . ?
C7B N3B C6B 116.3(17) . . ?
C6B C6B N1 66.4(12) 62 . ?
C6B C6B N3B 129.8(7) 62 . ?
N1 C6B N3B 122(3) . . ?
C6B C6B N2 72.0(7) 62 . ?
N1 C6B N2 120.8(18) . . ?
N3B C6B N2 116.6(19) . . ?
C6B C6B H1B 88.0(7) 62 62 ?
N1 C6B H1B 36.5(7) . 62 ?
N3B C6B H1B 130(2) . 62 ?
N2 C6B H1B 104.9(15) . 62 ?
N3B C7B N3B 131(2) 50_556 . ?
N3B C7B Cl1B 114.4(11) 50_556 . ?
N3B C7B Cl1B 114.4(11) . . ?
Cl1B Cl1B C7B 173.0(19) 51 . ?

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
Cu1 O3 C1 O2 4.5(12) . . . . ?
Cu1 O3 C1 C2 -177.5(5) . . . . ?
Cu2 O2 C1 O3 -5.2(13) . . . . ?
Cu2 O2 C1 C2 176.8(6) . . . . ?
O3 C1 C2 C3 170.2(9) . . . . ?
O2 C1 C2 C3 -11.6(13) . . . . ?
O3 C1 C2 C4 -7.4(12) . . . . ?
O2 C1 C2 C4 170.8(8) . . . . ?
C4 C2 C3 C2 0.5(17) . . . 62 ?
C1 C2 C3 C2 -177.1(7) . . . 62 ?
C3 C2 C4 C5 0.3(14) . . . . ?
C1 C2 C4 C5 178.0(9) . . . . ?
C2 C4 C5 C4 -1.2(18) . . . 62 ?
C2 C4 C5 N1 -178.8(9) . . . . ?
C6B N1 C5 C4 60.1(18) 62 . . 62 ?
C6B N1 C5 C4 122.3(14) . . . 62 ?
C6 N1 C5 C4 91.2(9) . . . 62 ?
C6B N1 C5 C4 -122.3(14) 62 . . . ?
C6B N1 C5 C4 -60.1(18) . . . . ?
C6 N1 C5 C4 -91.2(9) . . . . ?
C6 N2 C6 N1 180.000(1) 50_556 . . . ?
Cu1 N2 C6 N1 0.000(1) 77 . . . ?
C6 N2 C6 N3 0.000(2) 50_556 . . . ?
Cu1 N2 C6 N3 180.000(1) 77 . . . ?
C5 N1 C6 N2 180.000(1) . . . . ?
C5 N1 C6 N3 0.000(2) . . . . ?
C7 N3 C6 N2 0.001(1) . . . . ?
C7 N3 C6 N1 180.000(1) . . . . ?
C6 N3 C7 N3 -0.001(0) . . . 50_556 ?
C6 N3 C7 Cl1 180.000(1) . . . . ?
C5 N1 C6B C6B -110.9(12) . . . 62 ?
C6B N1 C6B N3B 123.3(11) 62 . . . ?
C5 N1 C6B N3B 12.5(18) . . . . ?
C6B N1 C6B N2 -49.3(16) 62 . . . ?
C5 N1 C6B N2 -160.2(8) . . . . ?
C7B N3B C6B C6B -88(3) . . . 62 ?
C7B N3B C6B N1 -173(3) . . . . ?
C7B N3B C6B N2 0(2) . . . . ?
C6B N2 C6B C6B 126.7(13) 50_556 . . 62 ?
C6B N2 C6B C6B 82.7(4) 13_556 . . 62 ?
Cu1 N2 C6B C6B -97.3(4) 77 . . 62 ?
C6B N2 C6B N1 173.6(7) 50_556 . . . ?
C6B N2 C6B N1 47.0(15) 62 . . . ?
C6B N2 C6B N1 129.7(15) 13_556 . . . ?
Cu1 N2 C6B N1 -50.3(15) 77 . . . ?
C6B N2 C6B N3B 0.6(16) 50_556 . . . ?
C6B N2 C6B N3B -126.1(8) 62 . . . ?
C6B N2 C6B N3B -43.4(8) 13_556 . . . ?
Cu1 N2 C6B N3B 136.6(8) 77 . . . ?
C6B N3B C7B N3B 0(5) . . . 50_556 ?
C6B N3B C7B Cl1B 178(2) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.032



# start Validation Reply Form
_vrf_PLAT420_x_Sq                
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1C      .     Please Check 
RESPONSE: This is due to that the lattice solvent molecules have been 
squeezeed out which should form H-bond with H1C potentially.
;
# end Validation Reply Form

