# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2194637'
loop_
_audit_author_name
_audit_author_address
'Bin Tan'
;Beijing institute of technology
China
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H12 Cl4 Cu2 N8 O26, 2(H2 O)'
_chemical_formula_sum            'C28 H16 Cl4 Cu2 N8 O28'
_chemical_formula_weight         1181.37

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.1283(7)
_cell_length_b                   23.4063(19)
_cell_length_c                   11.9716(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.067(9)
_cell_angle_gamma                90
_cell_volume                     2165.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5862
_cell_measurement_theta_min      4.0210
_cell_measurement_theta_max      28.2120

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.337
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4159
_diffrn_reflns_number            20739
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.580
_diffrn_reflns_theta_max         29.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5348
_reflns_number_gt                4096
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+3.4958P] 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_number_reflns         5348
_refine_ls_number_parameters     316
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1459
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Cu1 Cu 0.63568(5) 0.48844(2) 0.46446(3) 0.03408(15) Uani 1 1 d . . . . .
Cl1 Cl -0.16071(17) 0.38789(7) -0.16493(10) 0.0780(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5336(3) 0.16327(5) 0.77597(15) 0.0954(5) Uani 1 1 d . . . . .
O1 O 0.4539(3) 0.46772(13) 0.3195(2) 0.0457(6) Uani 1 1 d . . . . .
O1W O 0.8534(5) 0.4640(2) 0.4109(4) 0.0916(13) Uani 1 1 d . . . . .
H1WA H 0.917971 0.480451 0.381117 0.137 Uiso 1 1 d R U . . .
H1WB H 0.797221 0.437331 0.375087 0.137 Uiso 1 1 d R U . . .
O2 O 0.2224(3) 0.48729(12) 0.3776(2) 0.0437(6) Uani 1 1 d . . . . .
O2W O 1.0062(11) 0.3600(6) 0.4702(10) 0.286(6) Uani 1 1 d . . . . .
H2WA H 0.948519 0.331631 0.473021 0.429 Uiso 1 1 d R U . . .
H2WB H 1.014039 0.385201 0.519141 0.429 Uiso 1 1 d R U . . .
O3 O -0.3403(6) 0.4345(3) 0.1162(5) 0.135(2) Uani 1 1 d . U . . .
O4 O -0.3872(5) 0.4467(3) -0.0617(5) 0.126(2) Uani 1 1 d . U . . .
O5 O 0.1984(7) 0.4191(2) -0.1794(3) 0.1005(15) Uani 1 1 d . . . . .
O6 O 0.3242(6) 0.3542(2) -0.0580(4) 0.0951(13) Uani 1 1 d . . . . .
O7 O 0.6171(4) 0.41238(11) 0.5285(2) 0.0513(7) Uani 1 1 d . . . . .
O8 O 0.3835(4) 0.43120(12) 0.5844(2) 0.0512(7) Uani 1 1 d . . . . .
O9 O 0.1237(8) 0.2749(3) 0.7367(6) 0.128(2) Uani 1 1 d . . . . .
O10 O 0.3110(9) 0.2290(2) 0.8734(5) 0.126(2) Uani 1 1 d . . . . .
O11 O 0.8620(8) 0.1825(2) 0.7206(7) 0.136(2) Uani 1 1 d . . . . .
O12 O 0.7771(12) 0.2057(3) 0.5410(7) 0.177(4) Uani 1 1 d . . . . .
N1 N -0.2939(4) 0.43630(18) 0.0328(4) 0.0621(9) Uani 1 1 d . U . . .
N2 N 0.2246(5) 0.39451(19) -0.0901(3) 0.0609(10) Uani 1 1 d . . . . .
N3 N 0.2713(9) 0.2545(2) 0.7839(5) 0.0885(16) Uani 1 1 d . . . . .
N4 N 0.7689(9) 0.2085(2) 0.6390(7) 0.1041(19) Uani 1 1 d . . . . .
C1 C 0.2952(5) 0.47055(14) 0.3044(3) 0.0360(7) Uani 1 1 d . . . . .
C2 C 0.1775(4) 0.45170(14) 0.1868(3) 0.0339(7) Uani 1 1 d . . . . .
C3 C -0.0003(4) 0.45250(15) 0.1608(3) 0.0376(7) Uani 1 1 d . . . . .
H3 H -0.049540 0.465567 0.216581 0.045 Uiso 1 1 calc R U . . .
C4 C -0.1051(4) 0.43415(17) 0.0532(3) 0.0422(8) Uani 1 1 d . . . . .
C5 C -0.0370(5) 0.41439(16) -0.0324(3) 0.0412(8) Uani 1 1 d . . . . .
C6 C 0.1415(5) 0.41411(17) -0.0036(3) 0.0405(8) Uani 1 1 d . . . . .
C7 C 0.2498(4) 0.43227(16) 0.1029(3) 0.0378(7) Uani 1 1 d . . . . .
H7 H 0.369194 0.431559 0.118615 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5018(5) 0.39952(16) 0.5743(3) 0.0437(9) Uani 1 1 d . . . . .
C9 C 0.5089(6) 0.33997(16) 0.6219(3) 0.0472(9) Uani 1 1 d . . . . .
C10 C 0.3941(6) 0.32389(18) 0.6808(3) 0.0539(10) Uani 1 1 d . . . . .
H10 H 0.310937 0.349497 0.688716 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4037(8) 0.2698(2) 0.7276(4) 0.0640(13) Uani 1 1 d . . . . .
C12 C 0.5251(8) 0.23102(19) 0.7197(4) 0.0682(14) Uani 1 1 d . . . . .
C13 C 0.6363(7) 0.2476(2) 0.6580(5) 0.0681(13) Uani 1 1 d . . . . .
C14 C 0.6309(7) 0.30149(18) 0.6088(4) 0.0583(11) Uani 1 1 d . . . . .
H14 H 0.707244 0.311506 0.568044 0.070 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
Cu1 O1 1.959(2) . ?
Cu1 O8 1.962(3) 3_666 ?
Cu1 O7 1.963(3) . ?
Cu1 O2 1.969(2) 3_666 ?
Cu1 O1W 2.138(4) . ?
Cu1 Cu1 2.6544(9) 3_666 ?
Cl1 C5 1.710(3) . ?
Cl2 C12 1.716(4) . ?
O1 C1 1.247(4) . ?
O1W H1WA 0.8166 . ?
O1W H1WB 0.8134 . ?
O2 C1 1.262(4) . ?
O2W H2WA 0.8199 . ?
O2W H2WB 0.8201 . ?
O3 N1 1.173(6) . ?
O4 N1 1.176(6) . ?
O5 N2 1.174(6) . ?
O6 N2 1.225(6) . ?
O7 C8 1.260(5) . ?
O8 C8 1.250(5) . ?
O9 N3 1.252(8) . ?
O10 N3 1.180(7) . ?
O11 N4 1.199(8) . ?
O12 N4 1.198(9) . ?
N1 C4 1.478(5) . ?
N2 C6 1.474(5) . ?
N3 C11 1.479(8) . ?
N4 C13 1.484(8) . ?
C1 C2 1.503(4) . ?
C2 C3 1.381(5) . ?
C2 C7 1.387(5) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C5 C6 1.383(5) . ?
C6 C7 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.500(5) . ?
C9 C14 1.384(7) . ?
C9 C10 1.385(6) . ?
C10 C11 1.378(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(8) . ?
C12 C13 1.388(8) . ?
C13 C14 1.387(6) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O8 90.28(12) . 3_666 ?
O1 Cu1 O7 89.60(13) . . ?
O8 Cu1 O7 167.87(13) 3_666 . ?
O1 Cu1 O2 168.02(11) . 3_666 ?
O8 Cu1 O2 88.77(12) 3_666 3_666 ?
O7 Cu1 O2 88.84(12) . 3_666 ?
O1 Cu1 O1W 97.79(14) . . ?
O8 Cu1 O1W 99.40(16) 3_666 . ?
O7 Cu1 O1W 92.63(16) . . ?
O2 Cu1 O1W 94.15(14) 3_666 . ?
O1 Cu1 Cu1 81.99(8) . 3_666 ?
O8 Cu1 Cu1 84.44(9) 3_666 3_666 ?
O7 Cu1 Cu1 83.53(9) . 3_666 ?
O2 Cu1 Cu1 86.03(8) 3_666 3_666 ?
O1W Cu1 Cu1 176.15(13) . 3_666 ?
C1 O1 Cu1 125.3(2) . . ?
Cu1 O1W H1WA 135.2 . . ?
Cu1 O1W H1WB 89.0 . . ?
H1WA O1W H1WB 117.6 . . ?
C1 O2 Cu1 119.7(2) . 3_666 ?
H2WA O2W H2WB 118.1 . . ?
C8 O7 Cu1 123.0(3) . . ?
C8 O8 Cu1 122.2(2) . 3_666 ?
O3 N1 O4 123.0(5) . . ?
O3 N1 C4 116.7(4) . . ?
O4 N1 C4 119.6(4) . . ?
O5 N2 O6 125.4(4) . . ?
O5 N2 C6 119.6(4) . . ?
O6 N2 C6 114.9(4) . . ?
O10 N3 O9 123.8(7) . . ?
O10 N3 C11 120.2(7) . . ?
O9 N3 C11 115.7(5) . . ?
O12 N4 O11 123.9(8) . . ?
O12 N4 C13 116.6(7) . . ?
O11 N4 C13 119.5(8) . . ?
O1 C1 O2 127.0(3) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 C2 116.3(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 121.6(3) . . ?
C7 C2 C1 119.0(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 N1 117.0(4) . . ?
C5 C4 N1 121.4(3) . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 Cl1 119.9(3) . . ?
C4 C5 Cl1 123.5(3) . . ?
C7 C6 C5 123.4(3) . . ?
C7 C6 N2 116.6(3) . . ?
C5 C6 N2 120.0(3) . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
O8 C8 O7 126.8(3) . . ?
O8 C8 C9 117.0(4) . . ?
O7 C8 C9 116.2(4) . . ?
C14 C9 C10 120.0(4) . . ?
C14 C9 C8 120.4(4) . . ?
C10 C9 C8 119.6(4) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 122.2(5) . . ?
C12 C11 N3 121.0(4) . . ?
C10 C11 N3 116.8(5) . . ?
C11 C12 C13 117.1(4) . . ?
C11 C12 Cl2 121.9(4) . . ?
C13 C12 Cl2 120.9(5) . . ?
C14 C13 C12 122.7(5) . . ?
C14 C13 N4 115.1(5) . . ?
C12 C13 N4 122.2(5) . . ?
C9 C14 C13 118.2(5) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?

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 O1 C1 O2 0.5(6) . . . . ?
Cu1 O1 C1 C2 -179.1(2) . . . . ?
Cu1 O2 C1 O1 -0.8(5) 3_666 . . . ?
Cu1 O2 C1 C2 178.8(2) 3_666 . . . ?
O1 C1 C2 C3 179.4(3) . . . . ?
O2 C1 C2 C3 -0.3(5) . . . . ?
O1 C1 C2 C7 0.3(5) . . . . ?
O2 C1 C2 C7 -179.3(3) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C4 N1 179.9(3) . . . . ?
O3 N1 C4 C3 -24.9(7) . . . . ?
O4 N1 C4 C3 145.8(5) . . . . ?
O3 N1 C4 C5 155.0(5) . . . . ?
O4 N1 C4 C5 -34.3(7) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
N1 C4 C5 C6 -179.8(4) . . . . ?
C3 C4 C5 Cl1 176.8(3) . . . . ?
N1 C4 C5 Cl1 -3.1(6) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
Cl1 C5 C6 C7 -177.0(3) . . . . ?
C4 C5 C6 N2 -179.2(4) . . . . ?
Cl1 C5 C6 N2 4.0(5) . . . . ?
O5 N2 C6 C7 -117.2(5) . . . . ?
O6 N2 C6 C7 59.4(5) . . . . ?
O5 N2 C6 C5 61.8(6) . . . . ?
O6 N2 C6 C5 -121.6(5) . . . . ?
C5 C6 C7 C2 0.3(6) . . . . ?
N2 C6 C7 C2 179.3(4) . . . . ?
C3 C2 C7 C6 -0.3(5) . . . . ?
C1 C2 C7 C6 178.8(3) . . . . ?
Cu1 O8 C8 O7 -3.5(5) 3_666 . . . ?
Cu1 O8 C8 C9 176.2(2) 3_666 . . . ?
Cu1 O7 C8 O8 1.3(5) . . . . ?
Cu1 O7 C8 C9 -178.4(2) . . . . ?
O8 C8 C9 C14 176.8(4) . . . . ?
O7 C8 C9 C14 -3.5(5) . . . . ?
O8 C8 C9 C10 -4.2(5) . . . . ?
O7 C8 C9 C10 175.5(3) . . . . ?
C14 C9 C10 C11 1.0(6) . . . . ?
C8 C9 C10 C11 -178.1(4) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
C9 C10 C11 N3 -176.9(4) . . . . ?
O10 N3 C11 C12 44.2(8) . . . . ?
O9 N3 C11 C12 -142.4(6) . . . . ?
O10 N3 C11 C10 -137.9(6) . . . . ?
O9 N3 C11 C10 35.6(8) . . . . ?
C10 C11 C12 C13 -2.4(7) . . . . ?
N3 C11 C12 C13 175.4(4) . . . . ?
C10 C11 C12 Cl2 -178.8(3) . . . . ?
N3 C11 C12 Cl2 -1.0(7) . . . . ?
C11 C12 C13 C14 2.0(7) . . . . ?
Cl2 C12 C13 C14 178.5(4) . . . . ?
C11 C12 C13 N4 -177.4(5) . . . . ?
Cl2 C12 C13 N4 -1.0(7) . . . . ?
O12 N4 C13 C14 -47.0(9) . . . . ?
O11 N4 C13 C14 131.9(6) . . . . ?
O12 N4 C13 C12 132.5(8) . . . . ?
O11 N4 C13 C12 -48.6(8) . . . . ?
C10 C9 C14 C13 -1.3(6) . . . . ?
C8 C9 C14 C13 177.7(4) . . . . ?
C12 C13 C14 C9 -0.2(7) . . . . ?
N4 C13 C14 C9 179.3(5) . . . . ?

_refine_diff_density_max         1.108
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.087


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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2194639'
loop_
_audit_author_name
_audit_author_address
'Bin Tan'
;Beijing institute of technology
China
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H8 Cu2 N2 O11'
_chemical_formula_sum            'C7 H8 Cu2 N2 O11'
_chemical_formula_weight         423.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.9081(4)
_cell_length_b                   8.0731(5)
_cell_length_c                   11.5005(8)
_cell_angle_alpha                105.515(6)
_cell_angle_beta                 92.979(5)
_cell_angle_gamma                97.637(5)
_cell_volume                     609.95(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2470
_cell_measurement_theta_min      4.0028
_cell_measurement_theta_max      76.1438

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.005
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            4908
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.006
_diffrn_reflns_theta_max         76.328
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2517
_reflns_number_gt                2190
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.2802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2517
_refine_ls_number_parameters     218
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_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
Cu1 Cu 0.15198(6) 0.57476(5) 0.10260(3) 0.02032(13) Uani 1 1 d . . . . .
Cu2 Cu 0.02683(7) 0.18094(5) 0.07426(3) 0.02306(13) Uani 1 1 d . . . . .
O1 O -0.0739(3) 0.3901(2) 0.05477(17) 0.0202(4) Uani 1 1 d D . . . .
H1 H -0.156(4) 0.404(5) 0.102(3) 0.024 Uiso 1 1 d D U . . .
O1W O 0.3568(3) 0.7781(3) 0.1323(2) 0.0306(5) Uani 1 1 d D . . . .
H1WA H 0.306(6) 0.850(4) 0.108(3) 0.046 Uiso 1 1 d D U . . .
H1WB H 0.412(6) 0.812(5) 0.2011(17) 0.046 Uiso 1 1 d D U . . .
O2W O 0.3231(3) 0.3376(3) 0.0302(2) 0.0345(5) Uani 1 1 d D . . . .
H2WA H 0.356(5) 0.299(5) -0.0376(14) 0.041 Uiso 1 1 d D U . . .
H2WB H 0.411(4) 0.361(6) 0.086(2) 0.048(13) Uiso 1 1 d D . . . .
O2 O 0.0796(4) -0.0431(3) 0.08832(18) 0.0282(5) Uani 1 1 d D . . . .
H2 H -0.002(5) -0.070(6) 0.130(3) 0.042 Uiso 1 1 d D U . . .
O4 O 0.1055(4) 0.2832(3) 0.24614(18) 0.0306(5) Uani 1 1 d . . . . .
O3 O 0.2069(3) 0.5668(3) 0.26693(18) 0.0278(5) Uani 1 1 d . . . . .
O5 O 0.5146(4) 0.9239(3) 0.6645(2) 0.0484(7) Uani 1 1 d . . . . .
O6 O 0.3601(5) 0.8778(4) 0.8139(2) 0.0578(8) Uani 1 1 d . . . . .
O7 O 0.3584(3) 0.5373(3) 0.80788(19) 0.0331(5) Uani 1 1 d . . . . .
O8 O 0.1369(5) 0.2282(4) 0.7660(3) 0.0555(8) Uani 1 1 d . . . . .
O9 O 0.1668(7) 0.0584(4) 0.5916(3) 0.0715(11) Uani 1 1 d . . . . .
N1 N 0.4089(4) 0.8290(4) 0.7116(2) 0.0339(6) Uani 1 1 d . . . . .
N2 N 0.1724(5) 0.2029(4) 0.6605(3) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.1741(4) 0.4352(4) 0.3071(2) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.2213(4) 0.4639(4) 0.4393(2) 0.0210(5) Uani 1 1 d . . . . .
C3 C 0.2969(4) 0.6287(4) 0.5146(2) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.321508 0.722273 0.481975 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3351(4) 0.6531(4) 0.6371(3) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.3076(4) 0.5171(4) 0.6964(3) 0.0243(6) Uani 1 1 d . . . . .
C6 C 0.2234(4) 0.3528(4) 0.6135(3) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.1846(4) 0.3259(4) 0.4901(3) 0.0231(6) Uani 1 1 d . . . . .
H7 H 0.133789 0.215340 0.441054 0.028 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
Cu1 O3 1.928(2) . ?
Cu1 O1 1.9531(19) . ?
Cu1 O1W 1.961(2) . ?
Cu1 O1 1.9649(19) 2_565 ?
Cu1 O2W 2.368(3) . ?
Cu1 Cu1 2.9534(8) 2_565 ?
Cu2 O2 1.938(2) . ?
Cu2 O4 1.944(2) . ?
Cu2 O2 1.950(2) 2 ?
Cu2 O1 1.971(2) . ?
Cu2 O2W 2.410(2) . ?
Cu2 Cu2 2.9268(8) 2 ?
O4 C1 1.254(4) . ?
O3 C1 1.266(3) . ?
O5 N1 1.236(4) . ?
O6 N1 1.217(4) . ?
O7 C5 1.273(3) . ?
O8 N2 1.219(4) . ?
O9 N2 1.216(5) . ?
N1 C4 1.457(4) . ?
N2 C6 1.461(4) . ?
C1 C2 1.488(4) . ?
C2 C7 1.392(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.437(4) . ?
C5 C6 1.438(4) . ?
C6 C7 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 98.64(8) . . ?
O3 Cu1 O1W 89.45(9) . . ?
O1 Cu1 O1W 170.42(9) . . ?
O3 Cu1 O1 171.68(9) . 2_565 ?
O1 Cu1 O1 82.16(8) . 2_565 ?
O1W Cu1 O1 89.09(9) . 2_565 ?
O3 Cu1 O2W 90.50(9) . . ?
O1 Cu1 O2W 81.84(8) . . ?
O1W Cu1 O2W 103.34(9) . . ?
O1 Cu1 O2W 97.81(8) 2_565 . ?
O3 Cu1 Cu1 139.26(7) . 2_565 ?
O1 Cu1 Cu1 41.23(6) . 2_565 ?
O1W Cu1 Cu1 129.91(7) . 2_565 ?
O1 Cu1 Cu1 40.93(5) 2_565 2_565 ?
O2W Cu1 Cu1 89.80(6) . 2_565 ?
O2 Cu2 O4 90.10(9) . . ?
O2 Cu2 O2 82.33(9) . 2 ?
O4 Cu2 O2 169.19(9) . 2 ?
O2 Cu2 O1 170.25(9) . . ?
O4 Cu2 O1 93.56(9) . . ?
O2 Cu2 O1 92.75(8) 2 . ?
O2 Cu2 O2W 108.73(10) . . ?
O4 Cu2 O2W 88.92(9) . . ?
O2 Cu2 O2W 100.78(9) 2 . ?
O1 Cu2 O2W 80.40(8) . . ?
O2 Cu2 Cu2 41.31(6) . 2 ?
O4 Cu2 Cu2 130.96(7) . 2 ?
O2 Cu2 Cu2 41.01(6) 2 2 ?
O1 Cu2 Cu2 133.20(6) . 2 ?
O2W Cu2 Cu2 109.71(6) . 2 ?
Cu1 O1 Cu1 97.84(8) . 2_565 ?
Cu1 O1 Cu2 104.66(10) . . ?
Cu1 O1 Cu2 124.08(10) 2_565 . ?
Cu1 O2W Cu2 81.09(7) . . ?
Cu2 O2 Cu2 97.67(9) . 2 ?
C1 O4 Cu2 132.39(19) . . ?
C1 O3 Cu1 126.89(19) . . ?
O6 N1 O5 123.2(3) . . ?
O6 N1 C4 119.7(3) . . ?
O5 N1 C4 117.0(3) . . ?
O9 N2 O8 123.2(3) . . ?
O9 N2 C6 118.0(3) . . ?
O8 N2 C6 118.8(3) . . ?
O4 C1 O3 126.3(3) . . ?
O4 C1 C2 116.9(2) . . ?
O3 C1 C2 116.8(2) . . ?
C7 C2 C3 119.0(3) . . ?
C7 C2 C1 119.9(2) . . ?
C3 C2 C1 121.1(2) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 124.5(3) . . ?
C3 C4 N1 117.6(3) . . ?
C5 C4 N1 117.8(3) . . ?
O7 C5 C4 124.3(3) . . ?
O7 C5 C6 123.7(3) . . ?
C4 C5 C6 111.9(2) . . ?
C7 C6 C5 124.2(3) . . ?
C7 C6 N2 116.7(3) . . ?
C5 C6 N2 119.1(3) . . ?
C6 C7 C2 120.1(3) . . ?

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
Cu2 O4 C1 O3 1.3(5) . . . . ?
Cu2 O4 C1 C2 -178.8(2) . . . . ?
Cu1 O3 C1 O4 2.7(5) . . . . ?
Cu1 O3 C1 C2 -177.26(19) . . . . ?
O4 C1 C2 C7 -1.5(4) . . . . ?
O3 C1 C2 C7 178.4(3) . . . . ?
O4 C1 C2 C3 -179.5(3) . . . . ?
O3 C1 C2 C3 0.4(4) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C4 178.4(3) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C2 C3 C4 N1 -178.4(3) . . . . ?
O6 N1 C4 C3 144.9(4) . . . . ?
O5 N1 C4 C3 -32.6(5) . . . . ?
O6 N1 C4 C5 -35.3(5) . . . . ?
O5 N1 C4 C5 147.2(3) . . . . ?
C3 C4 C5 O7 173.8(3) . . . . ?
N1 C4 C5 O7 -6.0(5) . . . . ?
C3 C4 C5 C6 -3.7(4) . . . . ?
N1 C4 C5 C6 176.5(3) . . . . ?
O7 C5 C6 C7 -173.7(3) . . . . ?
C4 C5 C6 C7 3.8(4) . . . . ?
O7 C5 C6 N2 6.9(5) . . . . ?
C4 C5 C6 N2 -175.6(3) . . . . ?
O9 N2 C6 C7 25.5(5) . . . . ?
O8 N2 C6 C7 -154.2(3) . . . . ?
O9 N2 C6 C5 -155.1(4) . . . . ?
O8 N2 C6 C5 25.2(5) . . . . ?
C5 C6 C7 C2 -2.1(5) . . . . ?
N2 C6 C7 C2 177.3(3) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
C1 C2 C7 C6 -178.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2 0.817(10) 1.92(2) 2.651(3) 149(4) 1_565
O1W H1WB O5 0.819(10) 2.25(3) 2.871(3) 133(3) 2_676
O2W H2WA O1W 0.816(10) 2.39(3) 3.050(3) 139(3) 2_665
O1 H1 O7 0.801(18) 1.82(2) 2.614(3) 168(4) 2_566
O2 H2 O8 0.806(19) 2.13(3) 2.878(3) 154(4) 2_556

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.095



#===END
####################################################################### 
# 
# 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 2194638'
loop_
_audit_author_name
_audit_author_address
'Bin Tan'
;Beijing institute of technology
China
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H11 Cl3 Cu2 N6 O21, H2 O'
_chemical_formula_sum            'C21 H13 Cl3 Cu2 N6 O22'
_chemical_formula_weight         934.80

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.1404(3)
_cell_length_b                   14.6857(8)
_cell_length_c                   14.8527(7)
_cell_angle_alpha                111.203(5)
_cell_angle_beta                 104.809(4)
_cell_angle_gamma                99.771(4)
_cell_volume                     1531.23(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5599
_cell_measurement_theta_min      4.1400
_cell_measurement_theta_max      28.6540

_exptl_crystal_description       sheet
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4159
_diffrn_reflns_number            15526
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6251
_reflns_number_gt                5319
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+1.1881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6251
_refine_ls_number_parameters     508
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Cu1 Cu 0.17572(3) 0.97044(2) 0.57204(2) 0.01993(8) Uani 1 1 d . . . . .
Cu2 Cu 0.44040(3) 0.89012(2) 0.43395(2) 0.02179(8) Uani 1 1 d . . . . .
Cl1 Cl -0.23911(9) 0.32031(6) 0.32364(7) 0.04510(19) Uani 1 1 d . . . . .
Cl2 Cl 0.76824(11) 0.41148(6) 0.06028(7) 0.0517(2) Uani 1 1 d . . . . .
Cl3 Cl -0.32842(10) 0.83914(7) -0.14930(6) 0.0520(2) Uani 1 1 d . . . . .
O1W O -0.0721(2) 0.96123(14) 0.56865(14) 0.0267(4) Uani 1 1 d D . . . .
H1WA H -0.093(4) 1.0082(13) 0.6106(19) 0.040 Uiso 1 1 d D U . . .
H1WB H -0.129(3) 0.9044(9) 0.558(2) 0.040 Uiso 1 1 d D U . . .
O1 O 0.40732(19) 0.98489(12) 0.55657(12) 0.0187(3) Uani 1 1 d D . . . .
H1 H 0.463(3) 0.982(2) 0.6086(13) 0.022 Uiso 1 1 d D U . . .
O2 O 0.0794(2) 0.82414(12) 0.47921(14) 0.0273(4) Uani 1 1 d . . . . .
O2W O 0.2611(3) 0.9230(2) 0.70707(18) 0.0528(6) Uani 1 1 d D . . . .
H2WA H 0.197(4) 0.898(3) 0.731(3) 0.079 Uiso 1 1 d D U . . .
H2WB H 0.3653(19) 0.951(3) 0.744(2) 0.079 Uiso 1 1 d D U . . .
O3 O 0.3011(2) 0.76989(13) 0.43472(15) 0.0320(4) Uani 1 1 d . . . . .
O4 O 0.1430(4) 0.3761(2) 0.2363(2) 0.0669(8) Uani 1 1 d . . . . .
O5 O 0.1574(3) 0.34485(18) 0.36693(19) 0.0542(6) Uani 1 1 d . . . . .
O6 O -0.4354(3) 0.43631(18) 0.4228(2) 0.0562(6) Uani 1 1 d . . . . .
O7 O -0.4653(3) 0.56553(19) 0.39065(19) 0.0516(6) Uani 1 1 d . . . . .
O8 O 0.5278(2) 0.79695(13) 0.34036(15) 0.0325(4) Uani 1 1 d . . . . .
O9 O 0.7713(2) 0.88749(12) 0.33207(13) 0.0263(4) Uani 1 1 d . . . . .
O10 O 0.3159(4) 0.4097(2) 0.0452(2) 0.0804(9) Uani 1 1 d . . . . .
O11 O 0.4718(4) 0.3804(2) 0.1620(3) 0.0805(9) Uani 1 1 d . . . . .
O12 O 1.1193(3) 0.5644(2) 0.1711(2) 0.0633(7) Uani 1 1 d . . . . .
O13 O 1.0962(3) 0.68763(19) 0.1292(2) 0.0638(7) Uani 1 1 d . . . . .
O14 O 0.2039(2) 0.90835(13) 0.31405(13) 0.0256(4) Uani 1 1 d . . . . .
O15 O 0.3976(2) 0.97505(18) 0.25687(16) 0.0439(5) Uani 1 1 d . . . . .
O16 O -0.4538(3) 0.8051(2) 0.0727(2) 0.0684(8) Uani 1 1 d . . . . .
O17 O -0.4365(3) 0.9367(2) 0.0428(3) 0.0812(9) Uani 1 1 d . . . . .
O18 O 0.0019(4) 0.8851(2) -0.18324(19) 0.0658(7) Uani 1 1 d . . . . .
O19 O 0.1976(4) 0.8222(3) -0.1238(2) 0.0834(10) Uani 1 1 d . . . . .
N1 N 0.1183(3) 0.39055(16) 0.31578(18) 0.0297(5) Uani 1 1 d . . . . .
N2 N -0.3829(3) 0.50659(18) 0.40294(18) 0.0325(5) Uani 1 1 d . . . . .
N3 N 0.4442(3) 0.43130(17) 0.11547(18) 0.0317(5) Uani 1 1 d . . . . .
N4 N 1.0415(3) 0.62290(18) 0.15434(18) 0.0332(5) Uani 1 1 d . . . . .
N5 N -0.3816(3) 0.8679(2) 0.05150(19) 0.0387(6) Uani 1 1 d . . . . .
N6 N 0.0736(4) 0.8573(2) -0.12050(19) 0.0443(6) Uani 1 1 d . . . . .
C1 C 0.1529(3) 0.75698(18) 0.44755(18) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.0542(3) 0.64868(18) 0.41749(18) 0.0214(5) Uani 1 1 d . . . . .
C3 C 0.1280(3) 0.57014(19) 0.38083(19) 0.0239(5) Uani 1 1 d . . . . .
H3 H 0.239140 0.584257 0.374463 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0351(3) 0.47158(19) 0.35416(19) 0.0246(5) Uani 1 1 d . . . . .
C5 C -0.1318(3) 0.44504(19) 0.36112(19) 0.0251(5) Uani 1 1 d . . . . .
C6 C -0.2040(3) 0.52542(19) 0.39558(19) 0.0236(5) Uani 1 1 d . . . . .
C7 C -0.1139(3) 0.62494(19) 0.42318(19) 0.0237(5) Uani 1 1 d . . . . .
H7 H -0.166079 0.676533 0.445766 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6583(3) 0.80665(18) 0.31097(18) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.6838(3) 0.70871(18) 0.24453(18) 0.0208(5) Uani 1 1 d . . . . .
C10 C 0.5526(3) 0.61729(19) 0.20545(19) 0.0239(5) Uani 1 1 d . . . . .
H10 H 0.444424 0.616308 0.215780 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5838(3) 0.52784(18) 0.15114(19) 0.0242(5) Uani 1 1 d . . . . .
C12 C 0.7413(3) 0.52462(19) 0.13216(19) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.8687(3) 0.61765(19) 0.17056(19) 0.0239(5) Uani 1 1 d . . . . .
C14 C 0.8426(3) 0.70878(18) 0.22573(18) 0.0224(5) Uani 1 1 d . . . . .
H14 H 0.930667 0.769949 0.250227 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2453(3) 0.92990(19) 0.24583(19) 0.0250(5) Uani 1 1 d . . . . .
C16 C 0.1017(3) 0.90090(19) 0.14545(19) 0.0240(5) Uani 1 1 d . . . . .
C17 C -0.0738(3) 0.88908(19) 0.1394(2) 0.0268(5) Uani 1 1 d . . . . .
H17 H -0.105917 0.893298 0.196207 0.032 Uiso 1 1 calc R U . . .
C18 C -0.2001(3) 0.8711(2) 0.0485(2) 0.0281(5) Uani 1 1 d . . . . .
C19 C -0.1629(3) 0.8611(2) -0.0400(2) 0.0302(6) Uani 1 1 d . . . . .
C20 C 0.0128(3) 0.8685(2) -0.0326(2) 0.0306(6) Uani 1 1 d . . . . .
C21 C 0.1437(3) 0.8894(2) 0.0585(2) 0.0293(6) Uani 1 1 d . . . . .
H21 H 0.260615 0.895722 0.061181 0.035 Uiso 1 1 calc R U . . .
O3W O -0.3073(3) 0.8036(2) 0.5685(3) 0.0650(7) Uani 1 1 d D . . . .
H3WA H -0.280(5) 0.787(3) 0.616(2) 0.097 Uiso 1 1 d D U . . .
H3WB H -0.402(4) 0.767(3) 0.522(2) 0.097 Uiso 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
Cu1 O1 1.9425(14) . ?
Cu1 O9 1.9490(16) 2_676 ?
Cu1 O2 1.9660(17) . ?
Cu1 O1W 1.9852(16) . ?
Cu1 O2W 2.336(2) . ?
Cu2 O3 1.9353(17) . ?
Cu2 O8 1.9417(16) . ?
Cu2 O1 1.9674(15) . ?
Cu2 O1 1.9691(16) 2_676 ?
Cu2 O14 2.3909(17) . ?
Cu2 Cu2 2.9309(6) 2_676 ?
Cl1 C5 1.703(2) . ?
Cl2 C12 1.705(2) . ?
Cl3 C19 1.707(3) . ?
O1W H1WA 0.825(10) . ?
O1W H1WB 0.821(10) . ?
O1 H1 0.810(10) . ?
O2 C1 1.250(3) . ?
O2W H2WA 0.817(10) . ?
O2W H2WB 0.819(10) . ?
O3 C1 1.262(3) . ?
O4 N1 1.197(3) . ?
O5 N1 1.203(3) . ?
O6 N2 1.212(3) . ?
O7 N2 1.217(3) . ?
O8 C8 1.253(3) . ?
O9 C8 1.252(3) . ?
O10 N3 1.171(3) . ?
O11 N3 1.199(3) . ?
O12 N4 1.208(3) . ?
O13 N4 1.199(3) . ?
O14 C15 1.269(3) . ?
O15 C15 1.242(3) . ?
O16 N5 1.190(3) . ?
O17 N5 1.207(3) . ?
O18 N6 1.206(4) . ?
O19 N6 1.213(4) . ?
N1 C4 1.477(3) . ?
N2 C6 1.475(3) . ?
N3 C11 1.478(3) . ?
N4 C13 1.481(3) . ?
N5 C18 1.482(3) . ?
N6 C20 1.476(3) . ?
C1 C2 1.498(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.375(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.505(3) . ?
C9 C10 1.383(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C12 C13 1.386(4) . ?
C13 C14 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.500(3) . ?
C16 C21 1.378(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.383(4) . ?
C21 H21 0.9300 . ?
O3W H3WA 0.821(10) . ?
O3W H3WB 0.821(10) . ?

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 O9 95.33(7) . 2_676 ?
O1 Cu1 O2 95.35(6) . . ?
O9 Cu1 O2 169.31(6) 2_676 . ?
O1 Cu1 O1W 170.76(7) . . ?
O9 Cu1 O1W 84.84(7) 2_676 . ?
O2 Cu1 O1W 84.70(7) . . ?
O1 Cu1 O2W 93.00(7) . . ?
O9 Cu1 O2W 91.53(9) 2_676 . ?
O2 Cu1 O2W 87.43(9) . . ?
O1W Cu1 O2W 96.23(8) . . ?
O3 Cu2 O8 86.09(7) . . ?
O3 Cu2 O1 93.89(7) . . ?
O8 Cu2 O1 164.64(8) . . ?
O3 Cu2 O1 175.89(8) . 2_676 ?
O8 Cu2 O1 95.28(7) . 2_676 ?
O1 Cu2 O1 83.76(7) . 2_676 ?
O3 Cu2 O14 96.00(7) . . ?
O8 Cu2 O14 100.50(7) . . ?
O1 Cu2 O14 94.78(6) . . ?
O1 Cu2 O14 87.57(6) 2_676 . ?
O3 Cu2 Cu2 135.70(6) . 2_676 ?
O8 Cu2 Cu2 135.16(5) . 2_676 ?
O1 Cu2 Cu2 41.90(5) . 2_676 ?
O1 Cu2 Cu2 41.86(4) 2_676 2_676 ?
O14 Cu2 Cu2 91.57(4) . 2_676 ?
Cu1 O1W H1WA 120(2) . . ?
Cu1 O1W H1WB 113.6(19) . . ?
H1WA O1W H1WB 113.3(17) . . ?
Cu1 O1 Cu2 121.27(8) . . ?
Cu1 O1 Cu2 125.28(8) . 2_676 ?
Cu2 O1 Cu2 96.24(7) . 2_676 ?
Cu1 O1 H1 99.4(18) . . ?
Cu2 O1 H1 112.1(19) . . ?
Cu2 O1 H1 101.2(19) 2_676 . ?
C1 O2 Cu1 132.03(15) . . ?
Cu1 O2W H2WA 128(3) . . ?
Cu1 O2W H2WB 113(3) . . ?
H2WA O2W H2WB 116.0(19) . . ?
C1 O3 Cu2 127.53(15) . . ?
C8 O8 Cu2 134.64(16) . . ?
C8 O9 Cu1 133.86(15) . 2_676 ?
C15 O14 Cu2 115.06(14) . . ?
O4 N1 O5 125.0(2) . . ?
O4 N1 C4 117.2(2) . . ?
O5 N1 C4 117.7(2) . . ?
O6 N2 O7 125.0(2) . . ?
O6 N2 C6 118.6(2) . . ?
O7 N2 C6 116.4(2) . . ?
O10 N3 O11 124.6(3) . . ?
O10 N3 C11 118.9(2) . . ?
O11 N3 C11 116.5(2) . . ?
O13 N4 O12 125.1(2) . . ?
O13 N4 C13 117.2(2) . . ?
O12 N4 C13 117.6(2) . . ?
O16 N5 O17 124.9(3) . . ?
O16 N5 C18 118.3(2) . . ?
O17 N5 C18 116.4(2) . . ?
O18 N6 O19 123.5(3) . . ?
O18 N6 C20 119.3(3) . . ?
O19 N6 C20 117.1(3) . . ?
O2 C1 O3 126.9(2) . . ?
O2 C1 C2 117.6(2) . . ?
O3 C1 C2 115.52(19) . . ?
C7 C2 C3 119.0(2) . . ?
C7 C2 C1 120.5(2) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 123.3(2) . . ?
C3 C4 N1 117.6(2) . . ?
C5 C4 N1 119.1(2) . . ?
C4 C5 C6 115.8(2) . . ?
C4 C5 Cl1 120.02(19) . . ?
C6 C5 Cl1 124.09(18) . . ?
C7 C6 C5 122.2(2) . . ?
C7 C6 N2 116.8(2) . . ?
C5 C6 N2 121.0(2) . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O9 C8 O8 127.8(2) . . ?
O9 C8 C9 116.53(19) . . ?
O8 C8 C9 115.6(2) . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 C8 120.3(2) . . ?
C14 C9 C8 120.2(2) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 123.0(2) . . ?
C10 C11 N3 117.7(2) . . ?
C12 C11 N3 119.3(2) . . ?
C13 C12 C11 116.3(2) . . ?
C13 C12 Cl2 123.07(18) . . ?
C11 C12 Cl2 120.5(2) . . ?
C14 C13 C12 122.4(2) . . ?
C14 C13 N4 116.9(2) . . ?
C12 C13 N4 120.7(2) . . ?
C13 C14 C9 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
O15 C15 O14 124.3(2) . . ?
O15 C15 C16 117.2(2) . . ?
O14 C15 C16 118.5(2) . . ?
C21 C16 C17 118.9(2) . . ?
C21 C16 C15 120.3(2) . . ?
C17 C16 C15 120.7(2) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 123.5(2) . . ?
C17 C18 N5 115.6(2) . . ?
C19 C18 N5 120.9(2) . . ?
C18 C19 C20 115.7(2) . . ?
C18 C19 Cl3 120.2(2) . . ?
C20 C19 Cl3 124.1(2) . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 N6 115.5(2) . . ?
C19 C20 N6 122.4(2) . . ?
C16 C21 C20 120.4(2) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
H3WA O3W H3WB 114.7(19) . . ?

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 O2 C1 O3 -29.1(4) . . . . ?
Cu1 O2 C1 C2 153.34(17) . . . . ?
Cu2 O3 C1 O2 -12.9(4) . . . . ?
Cu2 O3 C1 C2 164.69(16) . . . . ?
O2 C1 C2 C7 1.2(3) . . . . ?
O3 C1 C2 C7 -176.6(2) . . . . ?
O2 C1 C2 C3 179.5(2) . . . . ?
O3 C1 C2 C3 1.7(3) . . . . ?
C7 C2 C3 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C3 C4 N1 -179.9(2) . . . . ?
O4 N1 C4 C3 -64.4(3) . . . . ?
O5 N1 C4 C3 115.0(3) . . . . ?
O4 N1 C4 C5 115.3(3) . . . . ?
O5 N1 C4 C5 -65.3(3) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
N1 C4 C5 C6 -178.4(2) . . . . ?
C3 C4 C5 Cl1 178.6(2) . . . . ?
N1 C4 C5 Cl1 -1.1(3) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
Cl1 C5 C6 C7 -178.7(2) . . . . ?
C4 C5 C6 N2 177.9(2) . . . . ?
Cl1 C5 C6 N2 0.7(4) . . . . ?
O6 N2 C6 C7 -149.0(3) . . . . ?
O7 N2 C6 C7 29.3(3) . . . . ?
O6 N2 C6 C5 31.6(4) . . . . ?
O7 N2 C6 C5 -150.1(3) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
N2 C6 C7 C2 -179.4(2) . . . . ?
C3 C2 C7 C6 1.8(4) . . . . ?
C1 C2 C7 C6 -179.9(2) . . . . ?
Cu1 O9 C8 O8 9.1(4) 2_676 . . . ?
Cu1 O9 C8 C9 -169.16(16) 2_676 . . . ?
Cu2 O8 C8 O9 -4.8(4) . . . . ?
Cu2 O8 C8 C9 173.50(17) . . . . ?
O9 C8 C9 C10 -170.8(2) . . . . ?
O8 C8 C9 C10 10.7(3) . . . . ?
O9 C8 C9 C14 12.1(3) . . . . ?
O8 C8 C9 C14 -166.4(2) . . . . ?
C14 C9 C10 C11 1.8(4) . . . . ?
C8 C9 C10 C11 -175.3(2) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C11 N3 176.8(2) . . . . ?
O10 N3 C11 C10 75.0(4) . . . . ?
O11 N3 C11 C10 -104.8(3) . . . . ?
O10 N3 C11 C12 -107.3(3) . . . . ?
O11 N3 C11 C12 72.9(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
N3 C11 C12 C13 -178.0(2) . . . . ?
C10 C11 C12 Cl2 -177.6(2) . . . . ?
N3 C11 C12 Cl2 4.8(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
Cl2 C12 C13 C14 177.8(2) . . . . ?
C11 C12 C13 N4 -179.8(2) . . . . ?
Cl2 C12 C13 N4 -2.7(4) . . . . ?
O13 N4 C13 C14 -44.7(4) . . . . ?
O12 N4 C13 C14 132.6(3) . . . . ?
O13 N4 C13 C12 135.8(3) . . . . ?
O12 N4 C13 C12 -46.9(4) . . . . ?
C12 C13 C14 C9 0.2(4) . . . . ?
N4 C13 C14 C9 -179.3(2) . . . . ?
C10 C9 C14 C13 -1.5(4) . . . . ?
C8 C9 C14 C13 175.6(2) . . . . ?
Cu2 O14 C15 O15 -26.2(3) . . . . ?
Cu2 O14 C15 C16 154.83(17) . . . . ?
O15 C15 C16 C21 23.5(4) . . . . ?
O14 C15 C16 C21 -157.4(2) . . . . ?
O15 C15 C16 C17 -154.0(3) . . . . ?
O14 C15 C16 C17 25.0(4) . . . . ?
C21 C16 C17 C18 -3.1(4) . . . . ?
C15 C16 C17 C18 174.5(2) . . . . ?
C16 C17 C18 C19 1.8(4) . . . . ?
C16 C17 C18 N5 -175.2(2) . . . . ?
O16 N5 C18 C17 -60.6(4) . . . . ?
O17 N5 C18 C17 111.8(3) . . . . ?
O16 N5 C18 C19 122.3(3) . . . . ?
O17 N5 C18 C19 -65.3(4) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
N5 C18 C19 C20 178.0(2) . . . . ?
C17 C18 C19 Cl3 -179.8(2) . . . . ?
N5 C18 C19 Cl3 -2.9(4) . . . . ?
C18 C19 C20 C21 -3.0(4) . . . . ?
Cl3 C19 C20 C21 178.0(2) . . . . ?
C18 C19 C20 N6 178.7(2) . . . . ?
Cl3 C19 C20 N6 -0.3(4) . . . . ?
O18 N6 C20 C21 -146.2(3) . . . . ?
O19 N6 C20 C21 32.1(4) . . . . ?
O18 N6 C20 C19 32.3(4) . . . . ?
O19 N6 C20 C19 -149.4(3) . . . . ?
C17 C16 C21 C20 1.3(4) . . . . ?
C15 C16 C21 C20 -176.3(2) . . . . ?
C19 C20 C21 C16 1.8(4) . . . . ?
N6 C20 C21 C16 -179.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O14 0.825(10) 1.859(13) 2.663(2) 165(3) 2_576
O1W H1WB O3W 0.821(10) 1.966(15) 2.741(3) 157(2) .
O2W H2WA O18 0.817(10) 2.293(18) 3.071(3) 159(4) 1_556
O2W H2WB O15 0.819(10) 2.05(2) 2.737(3) 141(3) 2_676
O1 H1 O14 0.810(10) 2.62(2) 3.032(2) 113(2) 2_676
O1 H1 O15 0.810(10) 1.834(14) 2.608(2) 159(3) 2_676
C3 H3 O7 0.93 2.43 3.290(3) 154.0 1_655
C10 H10 O12 0.93 2.46 3.341(3) 157.1 1_455
C14 H14 O14 0.93 2.44 3.359(3) 168.0 1_655
C17 H17 O9 0.93 2.49 3.415(3) 172.5 1_455
C21 H21 O17 0.93 2.55 3.456(3) 166.3 1_655
O3W H3WA O5 0.821(10) 2.38(4) 2.996(3) 132(4) 2_566
O3W H3WB O3 0.821(10) 2.45(3) 3.142(3) 142(4) 1_455

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.067


