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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ZJNU-96
_database_code_depnum_ccdc_archive 'CCDC 1878724'
loop_
_audit_author_name
_audit_author_address
'Yabing He' 'Zhejiang Normal University'
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Cu2 O10'
_chemical_formula_weight         593.46

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'
Cu Cu 0.3201 1.2651 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

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

_cell_length_a                   18.5984(9)
_cell_length_b                   18.5984(9)
_cell_length_c                   38.5338(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11543.1(12)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34508
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.768
_exptl_crystal_F_000             2700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.855
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34508
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2890
_reflns_number_gt                2366
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1500P)²] 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         2890
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_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 0.47629(2) 0.52371(2) 0.02817(2) 0.0251(2) Uani 1 2 d S T P . .
O1 O 0.44126(15) 0.41082(13) 0.04402(5) 0.0414(5) Uani 1 1 d . . . . .
O1W O 0.44209(14) 0.55791(14) 0.07568(10) 0.0916(15) Uani 1 2 d S T P . .
H1WA H 0.4527 0.6085 0.0740 0.110 Uiso 1 1 d R U . . .
O2 O 0.48152(12) 0.37119(12) -0.00343(5) 0.0374(5) Uani 1 1 d . . . . .
C1 C 0.45284(17) 0.36101(18) 0.02679(7) 0.0326(6) Uani 1 1 d . . . . .
C2 C 0.4455(2) 0.22275(12) 0.02726(9) 0.0329(8) Uani 1 2 d S T P . .
H2A H 0.4660 0.2328 0.0041 0.039 Uiso 1 2 d R U P . .
C3 C 0.43068(16) 0.27991(18) 0.04398(7) 0.0335(6) Uani 1 1 d . . . . .
C4 C 0.40102(19) 0.26502(17) 0.07797(7) 0.0393(7) Uani 1 1 d . . . . .
H4A H 0.3909 0.3044 0.0894 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3860(3) 0.19302(14) 0.09547(12) 0.0452(12) Uani 1 2 d S T P . .
C6 C 0.3590(4) 0.17951(19) 0.13206(13) 0.0553(13) Uani 1 2 d S T P . .
C7 C 0.2842(6) 0.1745(6) 0.14145(18) 0.068(2) Uani 0.5 1 d . . P . .
H7A H 0.2510 0.1810 0.1241 0.082 Uiso 0.25 1 d R U P A 1
C8 C 0.2156(11) 0.1710(16) 0.1105(4) 0.102(7) Uani 0.25 1 d . . P . .
H8A H 0.2156 0.2237 0.1105 0.154 Uiso 0.25 1 calc R U P . .
H8B H 0.2326 0.1620 0.0876 0.154 Uiso 0.25 1 calc R U P . .
H8C H 0.1597 0.1255 0.1158 0.154 Uiso 0.25 1 calc R U P . .
C9 C 0.4078(5) 0.1716(4) 0.15744(19) 0.065(2) Uani 0.5 1 d . . P . .
H9A H 0.4595 0.1749 0.1515 0.078 Uiso 0.25 1 d R U P B 1
C10 C 0.5016(11) 0.1829(15) 0.1495(4) 0.094(7) Uani 0.25 1 d . . P . .
H10A H 0.4977 0.1283 0.1498 0.141 Uiso 0.25 1 calc R U P . .
H10B H 0.5211 0.2085 0.1266 0.141 Uiso 0.25 1 calc R U P . .
H10C H 0.5409 0.2184 0.1674 0.141 Uiso 0.25 1 calc R U P . .


_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 O2 1.9524(18) 19_665 ?
Cu1 O2 1.9524(18) 4 ?
Cu1 O1 1.9590(19) 22_665 ?
Cu1 O1 1.9590(19) . ?
Cu1 O1W 2.136(3) . ?
Cu1 Cu1 2.6547(8) 19_665 ?
O1 C1 1.243(3) . ?
O1W H1WA 0.8615 . ?
O2 C1 1.255(3) . ?
O2 Cu1 1.9524(18) 19_665 ?
C1 C3 1.504(4) . ?
C2 C3 1.384(3) . ?
C2 C3 1.384(3) 23 ?
C2 H2A 0.9501 . ?
C3 C4 1.394(4) . ?
C4 C5 1.397(4) . ?
C4 H4A 0.9500 . ?
C5 C4 1.397(4) 23 ?
C5 C6 1.475(6) . ?
C6 C7 1.395(9) . ?
C6 C7 1.395(9) 23 ?
C6 C9 1.391(10) 23 ?
C6 C9 1.391(10) . ?
C7 C7 1.204(17) 23 ?
C7 C9 1.389(9) 25 ?
C7 C8 1.725(17) . ?
C7 C9 1.837(10) 11 ?
C7 C9 2.084(11) 23 ?
C7 H7A 0.9599 . ?
C8 H7A 0.7867 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C9 1.201(13) 23 ?
C9 C7 1.389(9) 25 ?
C9 C10 1.678(16) . ?
C9 C7 1.837(10) 11 ?
C9 C7 2.084(11) 23 ?
C9 H9A 0.9601 . ?
C10 H9A 0.7247 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 89.11(12) 19_665 4 ?
O2 Cu1 O1 89.53(9) 19_665 22_665 ?
O2 Cu1 O1 167.70(8) 4 22_665 ?
O2 Cu1 O1 167.71(8) 19_665 . ?
O2 Cu1 O1 89.53(9) 4 . ?
O1 Cu1 O1 89.20(14) 22_665 . ?
O2 Cu1 O1W 98.67(11) 19_665 . ?
O2 Cu1 O1W 98.67(11) 4 . ?
O1 Cu1 O1W 93.61(11) 22_665 . ?
O1 Cu1 O1W 93.61(11) . . ?
O2 Cu1 Cu1 84.22(5) 19_665 19_665 ?
O2 Cu1 Cu1 84.22(5) 4 19_665 ?
O1 Cu1 Cu1 83.48(6) 22_665 19_665 ?
O1 Cu1 Cu1 83.49(6) . 19_665 ?
O1W Cu1 Cu1 175.91(14) . 19_665 ?
C1 O1 Cu1 122.93(18) . . ?
Cu1 O1W H1WA 108.8 . . ?
C1 O2 Cu1 122.13(18) . 19_665 ?
O2 C1 O1 127.0(3) . . ?
O2 C1 C3 116.3(2) . . ?
O1 C1 C3 116.7(2) . . ?
C3 C2 C3 120.4(3) . 23 ?
C3 C2 H2A 120.0 . . ?
C3 C2 H2A 119.6 23 . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 C1 120.4(2) . . ?
C4 C3 C1 119.7(2) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C4 118.3(4) 23 . ?
C4 C5 C6 120.8(2) 23 . ?
C4 C5 C6 120.8(2) . . ?
C7 C6 C7 51.1(8) . 23 ?
C7 C6 C9 96.9(5) . 23 ?
C7 C6 C9 119.5(5) 23 23 ?
C7 C6 C9 119.5(5) . . ?
C7 C6 C9 96.9(5) 23 . ?
C9 C6 C9 51.2(6) 23 . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 C5 120.2(5) 23 . ?
C9 C6 C5 120.3(5) 23 . ?
C9 C6 C5 120.3(5) . . ?
C7 C7 C6 64.4(4) 23 . ?
C7 C7 C9 89.9(5) 23 25 ?
C6 C7 C9 120.1(8) . 25 ?
C7 C7 C8 109.4(9) 23 . ?
C6 C7 C8 121.2(7) . . ?
C9 C7 C8 118.3(9) 25 . ?
C7 C7 C9 49.1(3) 23 11 ?
C6 C7 C9 95.6(5) . 11 ?
C9 C7 C9 40.8(5) 25 11 ?
C8 C7 C9 125.1(11) . 11 ?
C7 C7 C9 90.0(3) 23 23 ?
C6 C7 C9 41.5(4) . 23 ?
C9 C7 C9 89.9(6) 25 23 ?
C8 C7 C9 144.7(9) . 23 ?
C9 C7 C9 89.9(5) 11 23 ?
C7 C7 H7A 116.7 23 . ?
C6 C7 H7A 119.6 . . ?
C9 C7 H7A 120.3 25 . ?
C8 C7 H7A 8.2 . . ?
C9 C7 H7A 132.4 11 . ?
C9 C7 H7A 137.7 23 . ?
C7 C8 H7A 10.0 . . ?
C7 C8 H8A 109.5 . . ?
H7A C8 H8A 100.5 . . ?
C7 C8 H8B 109.5 . . ?
H7A C8 H8B 109.7 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H7A C8 H8C 117.8 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C9 C7 90.1(5) 23 25 ?
C9 C9 C6 64.4(3) 23 . ?
C7 C9 C6 120.4(7) 25 . ?
C9 C9 C10 113.3(8) 23 . ?
C7 C9 C10 116.0(8) 25 . ?
C6 C9 C10 123.4(7) . . ?
C9 C9 C7 49.1(3) 23 11 ?
C7 C9 C7 41.0(6) 25 11 ?
C6 C9 C7 95.7(5) . 11 ?
C10 C9 C7 126.2(10) . 11 ?
C9 C9 C7 90.0(3) 23 23 ?
C7 C9 C7 90.1(6) 25 23 ?
C6 C9 C7 41.6(4) . 23 ?
C10 C9 C7 143.7(9) . 23 ?
C7 C9 C7 90.1(5) 11 23 ?
C9 C9 H9A 115.9 23 . ?
C7 C9 H9A 118.9 25 . ?
C6 C9 H9A 120.7 . . ?
C10 C9 H9A 4.4 . . ?
C7 C9 H9A 130.6 11 . ?
C7 C9 H9A 139.3 23 . ?
C9 C10 H9A 5.9 . . ?
C9 C10 H10A 109.5 . . ?
H9A C10 H10A 105.9 . . ?
C9 C10 H10B 109.5 . . ?
H9A C10 H10B 107.1 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H9A C10 H10C 115.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Cu1 O2 C1 O1 5.6(4) 19_665 . . . ?
Cu1 O2 C1 C3 -173.97(17) 19_665 . . . ?
Cu1 O1 C1 O2 -5.9(4) . . . . ?
Cu1 O1 C1 C3 173.74(19) . . . . ?
C3 C2 C3 C4 0.3(6) 23 . . . ?
C3 C2 C3 C1 175.4(2) 23 . . . ?
O2 C1 C3 C2 2.9(4) . . . . ?
O1 C1 C3 C2 -176.8(3) . . . . ?
O2 C1 C3 C4 177.9(3) . . . . ?
O1 C1 C3 C4 -1.7(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C1 C3 C4 C5 -175.0(3) . . . . ?
C3 C4 C5 C4 -0.4(7) . . . 23 ?
C3 C4 C5 C6 176.6(4) . . . . ?
C4 C5 C6 C7 -121.5(6) 23 . . . ?
C4 C5 C6 C7 61.6(7) . . . . ?
C4 C5 C6 C7 -61.6(7) 23 . . 23 ?
C4 C5 C6 C7 121.5(6) . . . 23 ?
C4 C5 C6 C9 118.5(5) 23 . . 23 ?
C4 C5 C6 C9 -58.5(7) . . . 23 ?
C4 C5 C6 C9 58.5(7) 23 . . . ?
C4 C5 C6 C9 -118.5(5) . . . . ?
C9 C6 C7 C7 -122.7(4) 23 . . 23 ?
C9 C6 C7 C7 -73.8(5) . . . 23 ?
C5 C6 C7 C7 106.2(5) . . . 23 ?
C7 C6 C7 C9 73.8(9) 23 . . 25 ?
C9 C6 C7 C9 -48.8(8) 23 . . 25 ?
C9 C6 C7 C9 0.0(12) . . . 25 ?
C5 C6 C7 C9 180.0(6) . . . 25 ?
C7 C6 C7 C8 -98.2(12) 23 . . . ?
C9 C6 C7 C8 139.2(13) 23 . . . ?
C9 C6 C7 C8 -171.9(11) . . . . ?
C5 C6 C7 C8 8.0(14) . . . . ?
C7 C6 C7 C9 39.1(6) 23 . . 11 ?
C9 C6 C7 C9 -83.5(5) 23 . . 11 ?
C9 C6 C7 C9 -34.6(8) . . . 11 ?
C5 C6 C7 C9 145.3(4) . . . 11 ?
C7 C6 C7 C9 122.7(4) 23 . . 23 ?
C9 C6 C7 C9 48.9(7) . . . 23 ?
C5 C6 C7 C9 -131.2(5) . . . 23 ?
C7 C6 C9 C9 -73.8(5) . . . 23 ?
C7 C6 C9 C9 -122.7(4) 23 . . 23 ?
C5 C6 C9 C9 106.3(4) . . . 23 ?
C7 C6 C9 C7 0.0(12) . . . 25 ?
C7 C6 C9 C7 -48.9(7) 23 . . 25 ?
C9 C6 C9 C7 73.8(8) 23 . . 25 ?
C5 C6 C9 C7 -180.0(6) . . . 25 ?
C7 C6 C9 C10 -175.9(12) . . . . ?
C7 C6 C9 C10 135.3(12) 23 . . . ?
C9 C6 C9 C10 -102.1(11) 23 . . . ?
C5 C6 C9 C10 4.2(13) . . . . ?
C7 C6 C9 C7 -34.8(7) . . . 11 ?
C7 C6 C9 C7 -83.7(5) 23 . . 11 ?
C9 C6 C9 C7 39.0(5) 23 . . 11 ?
C5 C6 C9 C7 145.2(4) . . . 11 ?
C7 C6 C9 C7 48.9(8) . . . 23 ?
C9 C6 C9 C7 122.7(4) 23 . . 23 ?
C5 C6 C9 C7 -131.1(5) . . . 23 ?

_refine_diff_density_max         1.375
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.088



_vrf_PLAT420_d_sq                
;
PROBLEM:   D-H Without Acceptor       O1W      --H1WA           Please Check 

RESPONSE:  the asymmetric unit doesn't contain the guest solvents.
;
####################################################################### 
# 
# 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_ZJNU-97
_database_code_depnum_ccdc_archive 'CCDC 1902428'
loop_
_audit_author_name
_audit_author_address
'Yabing He' 'Zhejiang Normal University'
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Cu2 O10'
_chemical_formula_weight         593.46

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'
Cu Cu 0.3201 1.2651 '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      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

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

_cell_length_a                   18.8260(8)
_cell_length_b                   18.8260(8)
_cell_length_c                   27.3427(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9690.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    119462
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119462
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5310
_reflns_number_gt                4541
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5310
_refine_ls_number_parameters     151
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.3394
_refine_ls_wR_factor_gt          0.3080
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_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 0.70314(3) 0.29686(3) 0.71685(2) 0.0215(3) Uani 1 2 d S T P . .
Cu2 Cu 0.76738(3) 0.23262(3) 0.79135(2) 0.0209(3) Uani 1 2 d S T P . .
O1 O 0.69711(19) 0.20133(16) 0.68995(12) 0.0396(9) Uani 1 1 d . . . . .
O2 O 0.75035(19) 0.14577(16) 0.75274(11) 0.0353(7) Uani 1 1 d . . . . .
O3 O 0.7787(2) -0.11651(16) 0.74532(11) 0.0390(8) Uani 1 1 d D . . . .
O4 O 0.72644(19) -0.17091(16) 0.68190(11) 0.0371(8) Uani 1 1 d . . . . .
O1W O 0.6528(2) 0.3472(2) 0.65597(18) 0.0584(14) Uani 1 2 d S T P . .
O2W O 0.81874(19) 0.18126(19) 0.85104(17) 0.0493(12) Uani 1 2 d S T P . .
C1 C 0.7226(3) 0.0788(2) 0.68296(17) 0.0388(10) Uani 1 1 d . . . . .
C2 C 0.7353(3) 0.0163(3) 0.70629(16) 0.0382(11) Uani 1 1 d . . . . .
H2A H 0.7446 0.0157 0.7404 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7344(3) -0.0472(2) 0.67948(16) 0.0406(11) Uani 1 1 d . . . . .
C4 C 0.7239(4) -0.0457(3) 0.62903(17) 0.0586(17) Uani 1 1 d . . . . .
H4A H 0.7257 -0.0886 0.6108 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7109(5) 0.0182(3) 0.60543(19) 0.069(2) Uani 1 1 d . . . . .
C6 C 0.7107(4) 0.0809(3) 0.63333(18) 0.0586(17) Uani 1 1 d . . . . .
H6A H 0.7023 0.1252 0.6177 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7229(3) 0.1486(2) 0.71100(13) 0.0261(9) Uani 1 1 d . . . . .
C8 C 0.7475(3) -0.1173(3) 0.70426(14) 0.0327(10) Uani 1 1 d D . . . .
C9 C 0.7046(6) 0.0191(4) 0.5503(3) 0.0985(16) Uani 1 1 d . . . . .
C10 C 0.7564(6) -0.0107(4) 0.5255(3) 0.0985(16) Uani 1 1 d . . . . .
H10A H 0.7945 -0.0326 0.5426 0.118 Uiso 1 1 calc R U . . .
C11 C 0.6428(6) 0.0469(4) 0.5251(2) 0.0985(16) Uani 1 1 d . . . . .
C12 C 0.5773(6) 0.0777(4) 0.5529(2) 0.0985(16) Uani 1 1 d . . . . .
H12A H 0.5852 0.0740 0.5882 0.148 Uiso 1 1 calc R U . . .
H12B H 0.5709 0.1277 0.5439 0.148 Uiso 1 1 calc R U . . .
H12C H 0.5347 0.0508 0.5439 0.148 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 1.946(3) 15_665 ?
Cu1 O1 1.946(3) . ?
Cu1 O3 1.961(3) 5_656 ?
Cu1 O3 1.961(3) 12_657 ?
Cu1 O1W 2.138(5) . ?
Cu1 Cu2 2.6600(9) . ?
Cu2 O4 1.961(3) 5_656 ?
Cu2 O4 1.961(3) 12_657 ?
Cu2 O2 1.972(3) . ?
Cu2 O2 1.972(3) 15_665 ?
Cu2 O2W 2.129(4) . ?
O1 C7 1.245(5) . ?
O2 C7 1.254(5) . ?
O3 C8 1.268(5) . ?
O3 Cu1 1.961(3) 11_667 ?
O4 C8 1.245(6) . ?
O4 Cu2 1.961(3) 11_667 ?
C1 C6 1.376(7) . ?
C1 C2 1.359(6) . ?
C1 C7 1.521(6) . ?
C2 C3 1.404(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(6) . ?
C3 C8 1.503(6) . ?
C4 C5 1.387(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.407(7) . ?
C5 C9 1.513(8) . ?
C6 H6A 0.9500 . ?
C9 C10 1.313(12) . ?
C9 C11 1.449(12) . ?
C10 C10 1.393(14) 10_556 ?
C10 H10A 0.9500 . ?
C11 C11 1.375(12) 10_556 ?
C11 C12 1.559(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 O1 88.0(2) 15_665 . ?
O1 Cu1 O3 89.43(15) 15_665 5_656 ?
O1 Cu1 O3 167.92(14) . 5_656 ?
O1 Cu1 O3 167.92(14) 15_665 12_657 ?
O1 Cu1 O3 89.43(15) . 12_657 ?
O3 Cu1 O3 90.6(2) 5_656 12_657 ?
O1 Cu1 O1W 95.16(15) 15_665 . ?
O1 Cu1 O1W 95.16(15) . . ?
O3 Cu1 O1W 96.83(14) 5_656 . ?
O3 Cu1 O1W 96.83(14) 12_657 . ?
O1 Cu1 Cu2 84.02(10) 15_665 . ?
O1 Cu1 Cu2 84.02(10) . . ?
O3 Cu1 Cu2 83.97(9) 5_656 . ?
O3 Cu1 Cu2 83.97(9) 12_657 . ?
O1W Cu1 Cu2 178.84(17) . . ?
O4 Cu2 O4 88.3(2) 5_656 12_657 ?
O4 Cu2 O2 167.62(13) 5_656 . ?
O4 Cu2 O2 89.99(15) 12_657 . ?
O4 Cu2 O2 90.00(15) 5_656 15_665 ?
O4 Cu2 O2 167.63(13) 12_657 15_665 ?
O2 Cu2 O2 89.0(2) . 15_665 ?
O4 Cu2 O2W 96.18(14) 5_656 . ?
O4 Cu2 O2W 96.18(14) 12_657 . ?
O2 Cu2 O2W 96.19(14) . . ?
O2 Cu2 O2W 96.19(14) 15_665 . ?
O4 Cu2 Cu1 83.77(9) 5_656 . ?
O4 Cu2 Cu1 83.77(9) 12_657 . ?
O2 Cu2 Cu1 83.86(9) . . ?
O2 Cu2 Cu1 83.86(9) 15_665 . ?
O2W Cu2 Cu1 179.94(19) . . ?
C7 O1 Cu1 122.6(3) . . ?
C7 O2 Cu2 121.2(3) . . ?
C8 O3 Cu1 122.6(3) . 11_667 ?
C8 O4 Cu2 123.3(3) . 11_667 ?
C6 C1 C2 121.1(4) . . ?
C6 C1 C7 118.2(4) . . ?
C2 C1 C7 120.7(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 C8 120.7(4) . . ?
C4 C3 C8 119.2(4) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 C9 122.1(5) . . ?
C4 C5 C9 119.2(5) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
O1 C7 O2 128.0(4) . . ?
O1 C7 C1 117.0(4) . . ?
O2 C7 C1 115.0(4) . . ?
O4 C8 O3 126.3(4) . . ?
O4 C8 C3 116.0(4) . . ?
O3 C8 C3 117.7(4) . . ?
C10 C9 C11 120.4(7) . . ?
C10 C9 C5 116.8(8) . . ?
C11 C9 C5 122.7(7) . . ?
C9 C10 C10 121.1(5) . 10_556 ?
C9 C10 H10A 119.5 . . ?
C10 C10 H10A 119.5 10_556 . ?
C11 C11 C9 118.3(4) 10_556 . ?
C11 C11 C12 119.1(4) 10_556 . ?
C9 C11 C12 122.6(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.799
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.111



_vrf_PLAT430_d_sq                
;
PROBLEM: Short Inter D...A Contact  O3       ..O3       .       2.79 Ang.  
         1+y,-1+x,z  =     16_645 Check. 
RESPONSE: There may be the three-centre
 O-H or C-H O..O bridging. The short distances are acceptable.
;
