# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2116958'
loop_
_audit_author_name
_audit_author_address
'Hai Fu'
;CCUT china
China
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C66 H56 Cu4 O28, 12(O), 4[DMF]'
_chemical_formula_sum            'C78 Cu4 H84 N4 O44 '
_chemical_formula_weight         2035.720
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'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 0.250800013542
'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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/2,-z+1/2
3 -x+1/2,y+1/2,-z+1/2
4 -x+1/2,-y,z
5 -x,-y,-z
6 -x,y-1/2,z-1/2
7 x-1/2,-y-1/2,z-1/2
8 x-1/2,y,-z

_symmetry_Int_Tables_number      52
_cell_length_a                   27.857(3)
_cell_length_b                   17.9648(17)
_cell_length_c                   10.3908(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5200.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    294.0
_cell_measurement_theta_max      24.733
_cell_measurement_theta_min      6.316
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             2100.223
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.9794
_diffrn_reflns_Laue_measured_fraction_max 0.9794
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            59487
_diffrn_reflns_point_group_measured_fraction_full 0.9794
_diffrn_reflns_point_group_measured_fraction_max 0.9794
_diffrn_reflns_theta_full        24.7456
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         6.18
_diffrn_ambient_temperature      294.0
_diffrn_measured_fraction_theta_full 0.9794
_diffrn_measured_fraction_theta_max 0.9794
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              32
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                3821
_reflns_number_total             4372
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.1613
_refine_diff_density_min         -0.6744
_refine_diff_density_rms         0.0996
_refine_ls_d_res_high            0.8490
_refine_ls_d_res_low             3.2991
_refine_ls_extinction_coef       0.0034(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0629
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.0629
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1108P)²+13.4636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1957
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 o3w(H3wa,H3wb)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C16(H16), C14(H14), C6(H6), C5(H5), C9(H9), C3(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
Cu1 Cu 0.486997(16) 0.05938(2) 0.93491(4) 0.0279(3) Uani 1.000000 1 . . .
C8 C 0.67912(19) -0.25 0.25 0.0343(13) Uani 1.000000 2 S T P
O2 O 0.51170(11) 0.01006(18) 0.7803(3) 0.0437(8) Uani 1.000000 1 . . .
O1 O 0.61932(11) -0.17592(17) 0.3542(3) 0.0422(7) Uani 1.000000 1 . . .
O4 O 0.55294(11) 0.08964(19) 0.9754(3) 0.0486(8) Uani 1.000000 1 . . .
o3w O 0.46766(14) 0.16282(19) 0.8425(4) 0.0569(9) Uani 1.000000 1 . . .
H3wa H 0.4875(12) 0.1965(8) 0.864(4) 0.0854(14) Uiso 1.000000 1 GR . .
H3wb H 0.4409(10) 0.1778(16) 0.872(4) 0.0854(14) Uiso 1.000000 1 GR . .
C4 C 0.55381(17) -0.0489(3) 0.5575(4) 0.0412(10) Uani 1.000000 1 . . .
H4 H 0.53984(17) -0.0020(3) 0.5507(4) 0.0495(13) Uiso 1.000000 1 R . .
O3 O 0.46616(12) 0.09015(18) 1.1064(3) 0.0454(8) Uani 1.000000 1 . . .
C13 C 0.58232(16) 0.0530(3) 1.0419(5) 0.0397(10) Uani 1.000000 1 . . .
C7 C 0.86955(15) -0.0884(3) 0.0644(4) 0.0418(10) Uani 1.000000 1 . . .
O5 O 0.42533(11) 0.00949(19) 0.9081(3) 0.0491(8) Uani 1.000000 1 . . .
C11 C 0.53069(15) -0.0532(2) 0.7915(4) 0.0345(9) Uani 1.000000 1 . . .
O6 O 0.74042(12) -0.1954(2) 0.1229(4) 0.0678(12) Uani 1.000000 1 . . .
C1 C 0.71066(15) -0.1808(3) 0.2319(5) 0.0456(11) Uani 1.000000 1 . . .
H1a H 0.69091(15) -0.1372(3) 0.2169(5) 0.0547(14) Uiso 1.000000 1 R . .
H1b H 0.73015(15) -0.1722(3) 0.3079(5) 0.0547(14) Uiso 1.000000 1 R . .
C10 C 0.59706(15) -0.1496(2) 0.4611(4) 0.0366(9) Uani 1.000000 1 . . .
C17 C 0.57570(17) -0.0800(3) 0.4516(4) 0.0424(10) Uani 1.000000 1 . . .
H17 H 0.57617(17) -0.0544(3) 0.3737(4) 0.0509(12) Uiso 1.000000 1 R . .
C16 C 0.5952(2) -0.1879(3) 0.5766(4) 0.0518(13) Uani 1.000000 1 . . .
H16 H 0.6092(2) -0.2348(3) 0.5834(4) 0.0621(15) Uiso 1.000000 1 R . .
C14 C 0.57284(19) -0.1567(3) 0.6812(4) 0.0503(12) Uani 1.000000 1 . . .
H14 H 0.57140(19) -0.1830(3) 0.7581(4) 0.0604(15) Uiso 1.000000 1 R . .
C6 C 0.83711(17) -0.0573(3) 0.1497(5) 0.0486(12) Uani 1.000000 1 . . .
H6 H 0.84470(17) -0.0130(3) 0.1912(5) 0.0583(14) Uiso 1.000000 1 R . .
C12 C 0.64864(14) -0.2400(2) 0.3702(4) 0.0338(9) Uani 1.000000 1 . . .
H12a H 0.62869(14) -0.2836(2) 0.3835(4) 0.0405(11) Uiso 1.000000 1 R . .
H12b H 0.66916(14) -0.2340(2) 0.4449(4) 0.0405(11) Uiso 1.000000 1 R . .
C18 C 0.55228(15) -0.0863(2) 0.6738(4) 0.0352(9) Uani 1.000000 1 . . .
C5 C 0.85773(17) -0.1535(3) 0.0005(5) 0.0557(13) Uani 1.000000 1 . . .
H5 H 0.87952(17) -0.1747(3) -0.0565(5) 0.0668(16) Uiso 1.000000 1 R . .
C9 C 0.81412(19) -0.1871(3) 0.0207(6) 0.0645(16) Uani 1.000000 1 . . .
H9 H 0.80599(19) -0.2300(3) -0.0244(6) 0.0774(19) Uiso 1.000000 1 R . .
C3 C 0.79315(17) -0.0917(3) 0.1744(5) 0.0528(12) Uani 1.000000 1 . . .
H3 H 0.77175(17) -0.0715(3) 0.2336(5) 0.0634(15) Uiso 1.000000 1 R . .
C2 C 0.78213(16) -0.1565(3) 0.1090(5) 0.0511(12) Uani 1.000000 1 . . .
o1w O 0.6989(5) -0.0809(14) 0.727(3) 0.447(15) Uani 1.000000 1 . . .
o2w O 0.5226(4) 0.2917(6) 0.9000(17) 0.216(6) Uani 1.000000 1 . . .
o4w O 0.5820(10) 0.3402(9) 0.972(3) 0.49(2) Uani 1.000000 1 . . .


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 Cu1 2.6280(9) 5_657 ?
Cu1 O2 1.960(3) . ?
Cu1 O4 1.962(3) . ?
Cu1 o3w 2.160(3) . ?
Cu1 O3 1.954(3) . ?
Cu1 O5 1.958(3) . ?
C8 C1 1.534(5) 2_545 ?
C8 C1 1.534(5) . ?
C8 C12 1.521(5) . ?
C8 C12 1.521(5) 2_545 ?
O2 C11 1.259(5) . ?
O1 C10 1.357(5) . ?
O1 C12 1.421(5) . ?
O4 C13 1.256(6) . ?
o3w H3wa 0.8501 . ?
o3w H3wb 0.8498 . ?
C4 H4 0.9300 . ?
C4 C17 1.376(6) . ?
C4 C18 1.384(6) . ?
O3 C11 1.254(5) 5_657 ?
C13 C7 1.502(6) 4_656 ?
C13 O5 1.256(6) 5_657 ?
C7 C6 1.384(7) . ?
C7 C5 1.384(7) . ?
C11 C18 1.487(6) . ?
O6 C1 1.428(5) . ?
O6 C2 1.363(5) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C10 C17 1.388(6) . ?
C10 C16 1.385(6) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C16 C14 1.372(6) . ?
C14 H14 0.9300 . ?
C14 C18 1.389(6) . ?
C6 H6 0.9300 . ?
C6 C3 1.396(6) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C5 H5 0.9300 . ?
C5 C9 1.372(7) . ?
C9 H9 0.9300 . ?
C9 C2 1.392(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.382(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O2 88.42(14) . . ?
o3w Cu1 O2 96.44(14) . . ?
o3w Cu1 O4 95.20(14) . . ?
O3 Cu1 O2 168.52(13) . . ?
O3 Cu1 O4 90.23(15) . . ?
O3 Cu1 o3w 95.04(14) . . ?
O5 Cu1 O2 89.11(14) . . ?
O5 Cu1 O4 168.32(14) . . ?
O5 Cu1 o3w 96.41(14) . . ?
O5 Cu1 O3 89.93(15) . . ?
C1 C8 C1 110.1(5) . 2_545 ?
C12 C8 C1 108.3(2) 2_545 . ?
C12 C8 C1 108.3(2) . 2_545 ?
C12 C8 C1 108.9(2) 2_545 2_545 ?
C12 C8 C1 108.9(2) . . ?
C12 C8 C12 112.1(4) . 2_545 ?
C11 O2 Cu1 118.7(3) . . ?
C12 O1 C10 116.7(3) . . ?
C13 O4 Cu1 125.7(3) . . ?
H3wa o3w Cu1 109.4 . . ?
H3wb o3w Cu1 109.3 . . ?
H3wb o3w H3wa 104.5 . . ?
C17 C4 H4 119.5(3) . . ?
C18 C4 H4 119.5(2) . . ?
C18 C4 C17 121.0(4) . . ?
C11 O3 Cu1 126.9(3) 5_657 . ?
C7 C13 O4 116.5(4) 4_656 . ?
O5 C13 O4 125.8(4) 5_657 . ?
O5 C13 C7 117.7(4) 5_657 4_656 ?
C6 C7 C13 120.8(4) . 4_654 ?
C5 C7 C13 119.7(4) . 4_654 ?
C5 C7 C6 119.5(4) . . ?
C13 O5 Cu1 120.0(3) 5_657 . ?
O3 C11 O2 125.8(4) 5_657 . ?
C18 C11 O2 117.1(4) . . ?
C18 C11 O3 117.1(4) . 5_657 ?
C2 O6 C1 119.0(4) . . ?
O6 C1 C8 106.3(3) . 2_545 ?
H1a C1 C8 110.5(2) . 2_545 ?
H1a C1 O6 110.5(3) . . ?
H1b C1 C8 110.5(2) . 2_545 ?
H1b C1 O6 110.5(2) . . ?
H1b C1 H1a 108.7 . . ?
C17 C10 O1 116.8(4) . . ?
C16 C10 O1 123.5(4) . . ?
C16 C10 C17 119.6(4) . . ?
C10 C17 C4 119.9(4) . . ?
H17 C17 C4 120.1(3) . . ?
H17 C17 C10 120.1(3) . . ?
H16 C16 C10 120.0(2) . . ?
C14 C16 C10 120.0(4) . . ?
C14 C16 H16 120.0(3) . . ?
H14 C14 C16 119.5(3) . . ?
C18 C14 C16 121.0(4) . . ?
C18 C14 H14 119.5(3) . . ?
H6 C6 C7 119.6(3) . . ?
C3 C6 C7 120.8(4) . . ?
C3 C6 H6 119.6(3) . . ?
O1 C12 C8 108.7(3) . 2_545 ?
H12a C12 C8 109.95(18) . 2_545 ?
H12a C12 O1 110.0(2) . . ?
H12b C12 C8 110.0(2) . 2_545 ?
H12b C12 O1 110.0(2) . . ?
H12b C12 H12a 108.3 . . ?
C11 C18 C4 122.4(4) . . ?
C14 C18 C4 118.5(4) . . ?
C14 C18 C11 119.0(4) . . ?
H5 C5 C7 119.7(3) . . ?
C9 C5 C7 120.6(5) . . ?
C9 C5 H5 119.7(3) . . ?
H9 C9 C5 120.2(3) . . ?
C2 C9 C5 119.6(5) . . ?
C2 C9 H9 120.2(3) . . ?
H3 C3 C6 120.7(3) . . ?
C2 C3 C6 118.5(4) . . ?
C2 C3 H3 120.7(3) . . ?
C9 C2 O6 114.4(4) . . ?
C3 C2 O6 124.6(4) . . ?
C3 C2 C9 120.9(4) . . ?

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 C11 O3 3.0(3) . . . 5_657 ?
Cu1 O2 C11 C18 -175.5(3) . . . . ?
Cu1 O4 C13 C7 -177.9(3) . . . 4_656 ?
Cu1 O4 C13 O5 1.1(4) . . . 5_657 ?
Cu1 O3 C11 O2 2.8(4) . . 5_657 5_657 ?
Cu1 O3 C11 C18 -175.7(3) . . 5_657 5_657 ?
Cu1 O5 C13 O4 -1.7(4) . . 5_657 5_657 ?
Cu1 O5 C13 C7 179.3(3) . . 5_657 8_556 ?
C8 C1 O6 C2 -158.3(4) 2_545 . . . ?
C8 C1 O6 C2 -158.3(4) . . . . ?
C8 C12 O1 C10 -166.9(3) 2_545 . . . ?
C8 C12 O1 C10 -166.9(3) . . . . ?
O2 C11 C18 C4 2.9(5) . . . . ?
O2 C11 C18 C14 -178.8(4) . . . . ?
O1 C10 C17 C4 -178.0(4) . . . . ?
O1 C10 C16 C14 178.6(5) . . . . ?
O4 C13 C7 C6 171.4(4) . . 4_656 4_656 ?
O4 C13 C7 C5 -7.5(5) . . 4_656 4_656 ?
C4 C17 C10 C16 1.5(6) . . . . ?
C4 C18 C11 O3 -175.8(5) . . . 5_657 ?
C4 C18 C14 C16 1.6(6) . . . . ?
O3 C11 C18 C14 2.5(5) 5_657 . . . ?
C13 C7 C6 C3 -177.5(5) 4_654 . . . ?
C13 C7 C5 C9 179.4(5) 4_654 . . . ?
C7 C6 C3 C2 -1.8(6) . . . . ?
C7 C5 C9 C2 -1.9(7) . . . . ?
C11 C18 C14 C16 -176.8(5) . . . . ?
O6 C2 C9 C5 -178.8(5) . . . . ?
O6 C2 C3 C6 -179.4(6) . . . . ?
C10 C16 C14 C18 -0.8(7) . . . . ?
C6 C3 C2 C9 0.2(7) . . . . ?
C5 C9 C2 C3 1.6(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 0 electrons were 
found in a volume of 1780Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H7NO] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
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 0.250 -0.287 -0.645 889.7 0.0 '4 DMF'
2 -0.250 -0.397 -0.205 889.7 0.0 '4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2116959'
loop_
_audit_author_name
_audit_author_address
'Hai Fu'
;CCUT china
China
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C25 H24 Cl4 Cu4 N4 O4'
_chemical_formula_sum            'C25 H24 Cl4 Cu4 N4 O4'
_chemical_formula_weight         840.486
_chemical_absolute_configuration unk
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 0.215599998832
'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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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 0.0030380000826
'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 0.250800013542
'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 -11.5290002823
'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'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           ' I -4'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,-x,-z
3 -y,x,-z
4 -x,-y,z
5 x+1/2,y+1/2,z+1/2
6 y+1/2,-x+1/2,-z+1/2
7 -y+1/2,x+1/2,-z+1/2
8 -x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      82
_cell_length_a                   12.1241(9)
_cell_length_b                   12.1241(9)
_cell_length_c                   10.3617(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1523.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2065
_cell_measurement_temperature    297
_cell_measurement_theta_max      28.696
_cell_measurement_theta_min      11.400
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       block
_exptl_crystal_F_000             840.271
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.8782
_diffrn_reflns_Laue_measured_fraction_max 0.8785
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6751
_diffrn_reflns_point_group_measured_fraction_full 0.8799
_diffrn_reflns_point_group_measured_fraction_max 0.8803
_diffrn_reflns_theta_full        24.9730
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         11.40
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.8782
_diffrn_measured_fraction_theta_max 0.8785
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.882
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                1083
_reflns_number_total             1184
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5780
_refine_diff_density_min         -0.5487
_refine_diff_density_rms         0.0676
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_d_res_high            0.8417
_refine_ls_d_res_low             1.7979
_refine_ls_goodness_of_fit_ref   1.0473
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.0473
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+6.1983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1388
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5), C4(H4)
;
_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
Cu1 Cu -0.06198(12) -0.09620(10) -0.10322(11) 0.0835(5) Uani 1.000000 1 . . .
Cl1 Cl 0.17263(13) -0.05645(13) -0.10024(18) 0.0533(5) Uani 1.000000 1 . . .
N1 N -0.0604(5) -0.1836(6) -0.2648(5) 0.0529(14) Uani 1.000000 1 . . .
O1 O -0.0703(3) -0.3848(4) -0.5841(5) 0.0536(12) Uani 1.000000 1 . . .
C3 C -0.0627(5) -0.3153(6) -0.4831(6) 0.0415(13) Uani 1.000000 1 . . .
C7 C 0.0227(6) -0.2419(7) -0.4632(7) 0.0521(16) Uani 1.000000 1 . . .
H7 H 0.0807(6) -0.2360(7) -0.5215(7) 0.063(2) Uiso 1.000000 1 R . .
C6 C 0.0187(6) -0.1773(7) -0.3526(7) 0.0541(17) Uani 1.000000 1 . . .
H6 H 0.0750(6) -0.1264(7) -0.3394(7) 0.065(2) Uiso 1.000000 1 R . .
C5 C -0.1419(7) -0.2518(7) -0.2891(8) 0.0610(19) Uani 1.000000 1 . . .
H5 H -0.2000(7) -0.2544(7) -0.2305(8) 0.073(2) Uiso 1.000000 1 R . .
C4 C -0.1474(6) -0.3196(6) -0.3949(9) 0.0589(18) Uani 1.000000 1 . . .
H4 H -0.2068(6) -0.3672(6) -0.4067(9) 0.071(2) Uiso 1.000000 1 R . .
C1 C 0.0 -0.5 -0.75 0.035(2) Uani 1.000000 4 S T P
C2 C 0.0232(5) -0.3984(5) -0.6669(6) 0.0386(12) Uani 1.000000 1 . . .
H2a H 0.0329(5) -0.3338(5) -0.7209(6) 0.0463(15) Uiso 1.000000 1 R . .
H2b H 0.0896(5) -0.4092(5) -0.6163(6) 0.0463(15) Uiso 1.000000 1 R . .


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 Cu1 2.9027(18) 2 ?
Cu1 Cu1 2.903(2) 3 ?
Cu1 Cu1 2.775(2) 4 ?
Cu1 Cl1 2.304(2) 2 ?
Cu1 Cl1 2.286(2) 4 ?
Cu1 N1 1.982(6) . ?
N1 C6 1.324(10) . ?
N1 C5 1.313(11) . ?
O1 C3 1.346(8) . ?
O1 C2 1.432(7) . ?
C3 C7 1.381(10) . ?
C3 C4 1.377(10) . ?
C7 C6 1.389(10) . ?
C5 C4 1.372(11) . ?
C1 C2 1.529(6) 6_543 ?
C1 C2 1.529(6) 7_443 ?
C1 C2 1.529(6) . ?
C1 C2 1.529(6) 4_545 ?

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
Cl1 Cu1 Cu1 105.19(6) 4 3 ?
Cl1 Cu1 Cu1 50.50(7) 2 3 ?
N1 Cu1 Cu1 133.9(2) . 3 ?
N1 Cu1 Cl1 116.7(2) . 4 ?
N1 Cu1 Cl1 123.9(2) . 2 ?
C6 N1 Cu1 123.8(5) . . ?
C5 N1 Cu1 119.5(5) . . ?
C5 N1 C6 116.7(6) . . ?
C2 O1 C3 118.9(4) . . ?
C7 C3 O1 124.8(6) . . ?
C4 C3 O1 116.2(6) . . ?
C4 C3 C7 119.0(6) . . ?
C6 C7 C3 117.4(6) . . ?
C7 C6 N1 124.0(7) . . ?
C4 C5 N1 124.6(7) . . ?
C5 C4 C3 118.1(6) . . ?
C2 C1 C2 108.5(2) 7_443 . ?
C2 C1 C2 108.5(3) 7_443 4_545 ?
C2 C1 C2 111.5(5) 7_443 6_543 ?
C2 C1 C2 108.5(3) 4_545 6_543 ?
C2 C1 C2 111.5(5) 4_545 . ?
C2 C1 C2 108.5(2) . 6_543 ?
C1 C2 O1 106.6(4) 7_443 . ?

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 N1 C6 C7 177.0(6) . . . . ?
Cu1 N1 C5 C4 -177.2(7) . . . . ?
N1 C6 C7 C3 1.5(10) . . . . ?
N1 C5 C4 C3 -0.9(11) . . . . ?
O1 C3 C7 C6 -179.0(7) . . . . ?
O1 C3 C4 C5 178.7(7) . . . . ?
O1 C2 C1 C2 -56.3(6) . . 7_443 4_545 ?
O1 C2 C1 C2 63.1(7) . . 7_443 7_443 ?
O1 C2 C1 C2 -175.7(3) . . 7_443 6_543 ?


_olex2_submission_special_instructions 'No special instructions were received'
