# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1946710'
loop_
_audit_author_name
_audit_author_address
'Xiao-Feng Wang'
;University of South China
China
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-07-13 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            'C28 H42 Cu2 N4 O16'
_chemical_formula_weight         817.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.609(5)
_cell_length_b                   16.984(5)
_cell_length_c                   13.707(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.014(5)
_cell_angle_gamma                90
_cell_volume                     3633.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11293
_cell_measurement_theta_min      2.0560
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Deep blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   ?'Multi-scan'
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            36818
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8317
_reflns_number_gt                7190
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1725P)²+0.2971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8317
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2668
_refine_ls_wR_factor_gt          0.2505
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.002
_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 -2.08739(3) 0.53316(3) 1.48698(4) 0.0355(2) Uani 1 1 d . . . . .
Cu2 Cu -1.97278(3) 0.64840(3) 1.38896(4) 0.0365(2) Uani 1 1 d . . . . .
O1 O -2.05246(19) 0.66794(17) 1.4643(2) 0.0392(6) Uani 1 1 d . . . . .
O2 O -2.0203(2) 0.79483(17) 1.4857(3) 0.0501(8) Uani 1 1 d . . . . .
O3 O -2.0149(2) 0.73094(18) 1.7028(2) 0.0477(7) Uani 1 1 d . . . . .
O4 O -2.0684(2) 0.8350(2) 1.7609(2) 0.0466(7) Uani 1 1 d . . . . .
O5 O -2.01157(18) 0.51503(17) 1.4076(2) 0.0373(6) Uani 1 1 d . . . . .
H5 H -2.0210(7) 0.5043(8) 1.356(4) 0.045 Uiso 1 1 d R U . . .
N1 N -2.1577(2) 0.5596(2) 1.5748(3) 0.0418(8) Uani 1 1 d . . . . .
N2 N -2.2026(2) 0.5399(2) 1.3750(3) 0.0408(8) Uani 1 1 d . . . . .
N3 N -1.8675(2) 0.6510(2) 1.5172(3) 0.0419(8) Uani 1 1 d . . . . .
N4 N -1.8842(3) 0.6310(2) 1.3233(3) 0.0428(8) Uani 1 1 d . . . . .
C1 C -2.1491(3) 0.7533(2) 1.5052(3) 0.0374(8) Uani 1 1 d . . . . .
C2 C -2.2255(3) 0.7494(3) 1.4206(4) 0.0506(11) Uani 1 1 d . . . . .
H2A H -2.2242 0.7331 1.3564 0.061 Uiso 1 1 calc R U . . .
C3 C -2.3018(3) 0.7691(4) 1.4303(4) 0.0605(13) Uani 1 1 d . . . . .
H3A H -2.3522 0.7655 1.3735 0.073 Uiso 1 1 calc R U . . .
C4 C -2.3037(3) 0.7946(3) 1.5262(4) 0.0612(13) Uani 1 1 d . . . . .
H4A H -2.3555 0.8091 1.5329 0.073 Uiso 1 1 calc R U . . .
C5 C -2.2310(3) 0.7982(3) 1.6090(4) 0.0495(10) Uani 1 1 d . . . . .
H5A H -2.2337 0.8141 1.6728 0.059 Uiso 1 1 calc R U . . .
C6 C -2.1515(3) 0.7787(2) 1.6015(3) 0.0390(9) Uani 1 1 d . . . . .
C7 C -2.0669(3) 0.7387(2) 1.4862(3) 0.0383(8) Uani 1 1 d . . . . .
C8 C -2.0718(3) 0.7809(2) 1.6955(3) 0.0382(8) Uani 1 1 d . . . . .
C9 C -2.1270(3) 0.5710(3) 1.6781(4) 0.0494(11) Uani 1 1 d . . . . .
H9A H -2.0687 0.5650 1.7143 0.059 Uiso 1 1 calc R U . . .
C10 C -2.1819(4) 0.5916(3) 1.7315(4) 0.0651(14) Uani 1 1 d . . . . .
H10A H -2.1603 0.5990 1.8030 0.078 Uiso 1 1 calc R U . . .
C11 C -2.2672(4) 0.6010(4) 1.6784(5) 0.0694(15) Uani 1 1 d . . . . .
H11A H -2.3041 0.6147 1.7137 0.083 Uiso 1 1 calc R U . . .
C12 C -2.2985(4) 0.5903(4) 1.5733(5) 0.0661(15) Uani 1 1 d . . . . .
H12A H -2.3566 0.5974 1.5365 0.079 Uiso 1 1 calc R U . . .
C13 C -2.2427(3) 0.5687(3) 1.5220(4) 0.0480(10) Uani 1 1 d . . . . .
C14 C -2.2675(3) 0.5566(3) 1.4096(4) 0.0489(10) Uani 1 1 d . . . . .
C15 C -2.3507(3) 0.5630(4) 1.3422(5) 0.0690(15) Uani 1 1 d . . . . .
H15A H -2.3948 0.5747 1.3671 0.083 Uiso 1 1 calc R U . . .
C16 C -2.3678(3) 0.5519(4) 1.2369(5) 0.0703(16) Uani 1 1 d . . . . .
H16A H -2.4235 0.5558 1.1904 0.084 Uiso 1 1 calc R U . . .
C17 C -2.3017(4) 0.5349(3) 1.2021(4) 0.0651(15) Uani 1 1 d . . . . .
H17A H -2.3119 0.5275 1.1316 0.078 Uiso 1 1 calc R U . . .
C18 C -2.2201(3) 0.5290(3) 1.2728(4) 0.0505(11) Uani 1 1 d . . . . .
H18A H -2.1754 0.5170 1.2490 0.061 Uiso 1 1 calc R U . . .
C19 C -1.8656(3) 0.6636(3) 1.6148(4) 0.0496(11) Uani 1 1 d . . . . .
H19A H -1.9175 0.6679 1.6262 0.060 Uiso 1 1 calc R U . . .
C20 C -1.7925(4) 0.6703(4) 1.6971(4) 0.0653(14) Uani 1 1 d . . . . .
H20A H -1.7939 0.6797 1.7633 0.078 Uiso 1 1 calc R U . . .
C21 C -1.7136(4) 0.6627(4) 1.6800(5) 0.0738(17) Uani 1 1 d . . . . .
H21A H -1.6619 0.6653 1.7350 0.089 Uiso 1 1 calc R U . . .
C22 C -1.7153(4) 0.6514(4) 1.5793(5) 0.0676(15) Uani 1 1 d . . . . .
H22A H -1.6643 0.6471 1.5657 0.081 Uiso 1 1 calc R U . . .
C23 C -1.7930(3) 0.6464(3) 1.4992(4) 0.0489(11) Uani 1 1 d . . . . .
C24 C -1.8033(3) 0.6347(3) 1.3884(4) 0.0468(10) Uani 1 1 d . . . . .
C25 C -1.7344(4) 0.6262(4) 1.3536(5) 0.0701(16) Uani 1 1 d . . . . .
H25A H -1.6783 0.6274 1.3997 0.084 Uiso 1 1 calc R U . . .
C26 C -1.7521(5) 0.6157(4) 1.2467(6) 0.082(2) Uani 1 1 d . . . . .
H26A H -1.7073 0.6112 1.2209 0.098 Uiso 1 1 calc R U . . .
C27 C -1.8342(4) 0.6120(4) 1.1810(5) 0.0656(14) Uani 1 1 d . . . . .
H27A H -1.8466 0.6041 1.1102 0.079 Uiso 1 1 calc R U . . .
C28 C -1.8985(4) 0.6203(3) 1.2215(4) 0.0531(11) Uani 1 1 d . . . . .
H28A H -1.9549 0.6185 1.1764 0.064 Uiso 1 1 calc R U . . .
O6 O -1.9313(3) 0.4503(2) 0.9907(3) 0.0821(14) Uani 1 1 d . . . . .
H6 H -1.9494 0.4080 1.0091 0.099 Uiso 1 1 d R U . . .
O1W O -1.7277(5) 0.8632(5) 1.4862(7) 0.150(3) Uani 1 1 d . . . . .
H1WB H -1.7711 0.8586 1.4312 0.181 Uiso 1 1 d R U . . .
H1WA H -1.7325 0.9046 1.5184 0.181 Uiso 1 1 d R U . . .
O2W O -1.9027(2) 0.8181(2) 1.3852(3) 0.0576(9) Uani 1 1 d . . . . .
H2WA H -1.9238 0.8126 1.4332 0.069 Uiso 1 1 d R U . . .
H2WB H -1.9143 0.7968 1.3259 0.069 Uiso 1 1 d R U . . .
O3W O -2.0689(3) 0.4720(2) 1.1925(3) 0.0584(9) Uani 1 1 d . . . . .
H3WA H -2.0672 0.5054 1.1471 0.070 Uiso 1 1 d R U . . .
H3WB H -2.0792 0.4253 1.1692 0.070 Uiso 1 1 d R U . . .
O4W O -1.509(3) 0.948(2) 1.087(3) 0.68(3) Uiso 1 1 d . . . . .
H4WB H -1.5373 0.9077 1.0583 0.814 Uiso 1 1 d R U . . .
H4WA H -1.4862 0.9763 1.1406 0.814 Uiso 1 1 d R U . . .
O5W O -1.7504(5) 0.4833(4) 1.0452(7) 0.148(3) Uani 1 1 d . . . . .
H5WA H -1.7091 0.4507 1.0615 0.177 Uiso 1 1 d R U . . .
H5WB H -1.7982 0.4619 1.0116 0.177 Uiso 1 1 d R U . . .
O7W O -1.5699(13) 0.8119(13) 1.4814(16) 0.385(11) Uiso 1 1 d . . . . .
H7WA H -1.5211 0.8172 1.5285 0.462 Uiso 1 1 d R U . . .
H7WB H -1.5957 0.8560 1.4705 0.462 Uiso 1 1 d R U . . .
O8W O -1.478(2) 0.7670(19) 1.176(3) 0.56(2) Uiso 1 1 d . . . . .
H8WB H -1.4645 0.8139 1.1970 0.678 Uiso 1 1 d R U . . .
H8WA H -1.4408 0.7354 1.2149 0.678 Uiso 1 1 d R U . . .
O9W O -1.5233(16) 0.7149(16) 1.358(2) 0.481(15) Uiso 1 1 d . . . . .
H9WA H -1.5097 0.6907 1.4157 0.578 Uiso 1 1 d R U . . .
H9WB H -1.5334 0.6896 1.3016 0.578 Uiso 1 1 d R U . . .
O10W O -1.4829(11) 0.9322(8) 1.4614(12) 0.308(7) Uiso 1 1 d . . . . .
H10B H -1.5204 0.9453 1.4039 0.370 Uiso 1 1 d R U . . .
H10C H -1.4383 0.9206 1.4473 0.370 Uiso 1 1 d R U . . .
O6W O -1.4348(13) 0.9378(13) 1.3127(15) 0.374(10) Uiso 1 1 d . . . . .
H6WA H -1.4110 0.8871 1.3373 0.449 Uiso 1 1 d R U . . .
H6WB H -1.4021 0.9705 1.2977 0.449 Uiso 1 1 d 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 O5 1.950(3) . ?
Cu1 O5 1.958(3) 3_168 ?
Cu1 N1 1.993(4) . ?
Cu1 N2 2.005(4) . ?
Cu1 O1 2.408(3) . ?
Cu1 Cu1 3.0190(13) 3_168 ?
Cu2 O4 1.943(3) 4_575 ?
Cu2 O1 1.965(3) . ?
Cu2 N4 1.992(4) . ?
Cu2 N3 2.012(4) . ?
Cu2 O5 2.392(3) . ?
O1 C7 1.281(5) . ?
O2 C7 1.230(5) . ?
O3 C8 1.249(5) . ?
O4 C8 1.271(5) . ?
O4 Cu2 1.943(3) 4_576 ?
O5 Cu1 1.958(3) 3_168 ?
N1 C9 1.345(6) . ?
N1 C13 1.357(6) . ?
N2 C18 1.342(6) . ?
N2 C14 1.349(6) . ?
N3 C23 1.343(6) . ?
N3 C19 1.344(6) . ?
N4 C24 1.336(6) . ?
N4 C28 1.345(6) . ?
C1 C2 1.397(6) . ?
C1 C6 1.403(6) . ?
C1 C7 1.495(6) . ?
C2 C3 1.360(7) . ?
C3 C4 1.394(8) . ?
C4 C5 1.347(7) . ?
C5 C6 1.399(6) . ?
C6 C8 1.499(6) . ?
C9 C10 1.394(7) . ?
C10 C11 1.363(9) . ?
C11 C12 1.366(9) . ?
C12 C13 1.392(7) . ?
C13 C14 1.467(7) . ?
C14 C15 1.379(7) . ?
C15 C16 1.385(8) . ?
C16 C17 1.369(9) . ?
C17 C18 1.373(7) . ?
C19 C20 1.351(7) . ?
C20 C21 1.413(9) . ?
C21 C22 1.384(9) . ?
C22 C23 1.382(8) . ?
C23 C24 1.482(7) . ?
C24 C25 1.389(7) . ?
C25 C26 1.404(10) . ?
C26 C27 1.354(9) . ?
C27 C28 1.369(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
O5 Cu1 O5 78.84(13) . 3_168 ?
O5 Cu1 N1 174.76(14) . . ?
O5 Cu1 N1 99.52(14) 3_168 . ?
O5 Cu1 N2 102.17(14) . . ?
O5 Cu1 N2 158.27(13) 3_168 . ?
N1 Cu1 N2 81.22(16) . . ?
O5 Cu1 O1 81.24(11) . . ?
O5 Cu1 O1 108.31(12) 3_168 . ?
N1 Cu1 O1 94.64(13) . . ?
N2 Cu1 O1 93.21(13) . . ?
O5 Cu1 Cu1 39.51(9) . 3_168 ?
O5 Cu1 Cu1 39.32(8) 3_168 3_168 ?
N1 Cu1 Cu1 138.63(11) . 3_168 ?
N2 Cu1 Cu1 137.62(11) . 3_168 ?
O1 Cu1 Cu1 96.05(7) . 3_168 ?
O4 Cu2 O1 87.73(13) 4_575 . ?
O4 Cu2 N4 96.65(15) 4_575 . ?
O1 Cu2 N4 175.27(14) . . ?
O4 Cu2 N3 169.62(14) 4_575 . ?
O1 Cu2 N3 94.46(14) . . ?
N4 Cu2 N3 80.92(16) . . ?
O4 Cu2 O5 93.86(12) 4_575 . ?
O1 Cu2 O5 81.34(11) . . ?
N4 Cu2 O5 100.09(13) . . ?
N3 Cu2 O5 96.50(12) . . ?
C7 O1 Cu2 119.7(3) . . ?
C7 O1 Cu1 142.0(3) . . ?
Cu2 O1 Cu1 98.21(11) . . ?
C8 O4 Cu2 124.6(3) . 4_576 ?
Cu1 O5 Cu1 101.16(13) . 3_168 ?
Cu1 O5 Cu2 99.15(12) . . ?
Cu1 O5 Cu2 106.61(13) 3_168 . ?
C9 N1 C13 119.6(4) . . ?
C9 N1 Cu1 125.4(3) . . ?
C13 N1 Cu1 114.9(3) . . ?
C18 N2 C14 118.8(4) . . ?
C18 N2 Cu1 126.9(3) . . ?
C14 N2 Cu1 114.2(3) . . ?
C23 N3 C19 118.9(4) . . ?
C23 N3 Cu2 114.7(3) . . ?
C19 N3 Cu2 126.1(3) . . ?
C24 N4 C28 118.6(4) . . ?
C24 N4 Cu2 114.9(3) . . ?
C28 N4 Cu2 126.4(4) . . ?
C2 C1 C6 119.0(4) . . ?
C2 C1 C7 118.2(4) . . ?
C6 C1 C7 122.5(4) . . ?
C3 C2 C1 121.3(4) . . ?
C2 C3 C4 119.4(5) . . ?
C5 C4 C3 120.4(5) . . ?
C4 C5 C6 121.6(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C8 120.6(4) . . ?
C1 C6 C8 121.1(4) . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C1 119.1(4) . . ?
O1 C7 C1 116.9(4) . . ?
O3 C8 O4 125.8(4) . . ?
O3 C8 C6 118.2(4) . . ?
O4 C8 C6 116.0(4) . . ?
N1 C9 C10 120.6(5) . . ?
C11 C10 C9 119.8(5) . . ?
C10 C11 C12 119.9(5) . . ?
C11 C12 C13 119.3(5) . . ?
N1 C13 C12 120.8(5) . . ?
N1 C13 C14 114.3(4) . . ?
C12 C13 C14 124.9(5) . . ?
N2 C14 C15 121.3(5) . . ?
N2 C14 C13 115.4(4) . . ?
C15 C14 C13 123.4(5) . . ?
C14 C15 C16 119.2(5) . . ?
C17 C16 C15 119.3(5) . . ?
C16 C17 C18 119.0(5) . . ?
N2 C18 C17 122.4(5) . . ?
N3 C19 C20 123.5(5) . . ?
C19 C20 C21 118.3(5) . . ?
C22 C21 C20 118.3(5) . . ?
C23 C22 C21 119.7(6) . . ?
N3 C23 C22 121.2(5) . . ?
N3 C23 C24 113.9(4) . . ?
C22 C23 C24 124.8(5) . . ?
N4 C24 C25 121.6(5) . . ?
N4 C24 C23 115.3(4) . . ?
C25 C24 C23 123.1(5) . . ?
C24 C25 C26 117.9(6) . . ?
C27 C26 C25 120.2(5) . . ?
C26 C27 C28 118.2(6) . . ?
N4 C28 C27 123.4(5) . . ?

_refine_diff_density_max         1.142
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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 2013903'
loop_
_audit_author_name
_audit_author_address
'Xiao-Feng Wang'
;University of South China
China
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-07-13 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            'C56 H72 Cu4 N8 O26'
_chemical_formula_weight         1527.37

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.6945(17)
_cell_length_b                   17.218(2)
_cell_length_c                   25.968(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.777(4)
_cell_angle_gamma                90
_cell_volume                     6547.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9692
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.46

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Deep blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.369
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            179831
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         27.581
_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             15129
_reflns_number_gt                10407
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0463P)²+7.5075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15129
_refine_ls_number_parameters     848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 1.16715(3) 0.11442(2) 0.76103(2) 0.02230(10) Uani 1 1 d . . . . .
Cu2 Cu 1.10315(3) -0.04227(2) 0.73681(2) 0.02296(10) Uani 1 1 d . . . . .
Cu3 Cu 1.33226(2) 0.00963(2) 0.73119(2) 0.01951(9) Uani 1 1 d . . . . .
Cu4 Cu 1.39761(2) 0.16543(2) 0.75416(2) 0.02105(9) Uani 1 1 d . . . . .
C1 C 1.2184(2) 0.2104(2) 0.67055(13) 0.0329(8) Uani 1 1 d . . . . .
H1A H 1.2303 0.1636 0.6546 0.039 Uiso 1 1 calc R U . . .
C2 C 1.2278(3) 0.2787(2) 0.64370(15) 0.0445(10) Uani 1 1 d . . . . .
H2A H 1.2445 0.2779 0.6099 0.053 Uiso 1 1 calc R U . . .
C3 C 1.2121(3) 0.3476(2) 0.66767(18) 0.0527(11) Uani 1 1 d . . . . .
H3A H 1.2183 0.3943 0.6503 0.063 Uiso 1 1 calc R U . . .
C4 C 1.1872(3) 0.3476(2) 0.71746(17) 0.0484(11) Uani 1 1 d . . . . .
H4A H 1.1771 0.3943 0.7342 0.058 Uiso 1 1 calc R U . . .
C5 C 1.1772(2) 0.27771(19) 0.74254(14) 0.0318(8) Uani 1 1 d . . . . .
C6 C 1.1524(2) 0.2702(2) 0.79594(14) 0.0356(8) Uani 1 1 d . . . . .
C7 C 1.1388(3) 0.3326(2) 0.82827(17) 0.0551(12) Uani 1 1 d . . . . .
H7A H 1.1428 0.3833 0.8163 0.066 Uiso 1 1 calc R U . . .
C8 C 1.1194(3) 0.3182(3) 0.87834(19) 0.0688(15) Uani 1 1 d . . . . .
H8A H 1.1094 0.3594 0.9004 0.083 Uiso 1 1 calc R U . . .
C9 C 1.1148(3) 0.2438(3) 0.89560(17) 0.0638(14) Uani 1 1 d . . . . .
H9A H 1.1035 0.2337 0.9297 0.077 Uiso 1 1 calc R U . . .
C10 C 1.1273(3) 0.1832(3) 0.86162(14) 0.0457(10) Uani 1 1 d . . . . .
H10A H 1.1230 0.1323 0.8731 0.055 Uiso 1 1 calc R U . . .
C11 C 1.1351(2) -0.1132(2) 0.63460(14) 0.0375(9) Uani 1 1 d . . . . .
H11A H 1.1454 -0.0627 0.6238 0.045 Uiso 1 1 calc R U . . .
C12 C 1.1417(3) -0.1731(2) 0.59996(15) 0.0494(10) Uani 1 1 d . . . . .
H12A H 1.1564 -0.1632 0.5664 0.059 Uiso 1 1 calc R U . . .
C13 C 1.1263(3) -0.2472(3) 0.61576(19) 0.0629(13) Uani 1 1 d . . . . .
H13A H 1.1305 -0.2886 0.5931 0.076 Uiso 1 1 calc R U . . .
C14 C 1.1043(3) -0.2599(2) 0.66586(19) 0.0574(12) Uani 1 1 d . . . . .
H14A H 1.0934 -0.3101 0.6771 0.069 Uiso 1 1 calc R U . . .
C15 C 1.0986(2) -0.19783(19) 0.69905(14) 0.0328(8) Uani 1 1 d . . . . .
C16 C 1.0737(2) -0.2043(2) 0.75249(14) 0.0346(8) Uani 1 1 d . . . . .
C17 C 1.0568(3) -0.2743(2) 0.77702(17) 0.0473(10) Uani 1 1 d . . . . .
H17A H 1.0622 -0.3213 0.7599 0.057 Uiso 1 1 calc R U . . .
C18 C 1.0320(3) -0.2725(3) 0.82706(18) 0.0536(12) Uani 1 1 d . . . . .
H18A H 1.0198 -0.3185 0.8439 0.064 Uiso 1 1 calc R U . . .
C19 C 1.0253(3) -0.2034(3) 0.85177(16) 0.0482(10) Uani 1 1 d . . . . .
H19A H 1.0089 -0.2016 0.8856 0.058 Uiso 1 1 calc R U . . .
C20 C 1.0433(2) -0.1356(2) 0.82571(14) 0.0391(9) Uani 1 1 d . . . . .
H20A H 1.0390 -0.0883 0.8426 0.047 Uiso 1 1 calc R U . . .
C21 C 1.4539(2) 0.2548(2) 0.66414(13) 0.0345(8) Uani 1 1 d . . . . .
H21A H 1.4561 0.2070 0.6477 0.041 Uiso 1 1 calc R U . . .
C22 C 1.4725(3) 0.3213(2) 0.63713(15) 0.0419(9) Uani 1 1 d . . . . .
H22A H 1.4867 0.3182 0.6030 0.050 Uiso 1 1 calc R U . . .
C23 C 1.4698(3) 0.3916(2) 0.66139(16) 0.0460(10) Uani 1 1 d . . . . .
H23A H 1.4832 0.4368 0.6440 0.055 Uiso 1 1 calc R U . . .
C24 C 1.4470(3) 0.39495(19) 0.71171(15) 0.0402(9) Uani 1 1 d . . . . .
H24A H 1.4440 0.4425 0.7285 0.048 Uiso 1 1 calc R U . . .
C25 C 1.4285(2) 0.32658(18) 0.73711(13) 0.0284(7) Uani 1 1 d . . . . .
C26 C 1.4027(2) 0.32235(19) 0.79087(13) 0.0297(7) Uani 1 1 d . . . . .
C27 C 1.3973(3) 0.3859(2) 0.82292(16) 0.0449(10) Uani 1 1 d . . . . .
H27A H 1.4084 0.4356 0.8109 0.054 Uiso 1 1 calc R U . . .
C28 C 1.3754(3) 0.3750(2) 0.87283(16) 0.0524(11) Uani 1 1 d . . . . .
H28A H 1.3715 0.4173 0.8948 0.063 Uiso 1 1 calc R U . . .
C29 C 1.3593(3) 0.3015(2) 0.89012(14) 0.0452(10) Uani 1 1 d . . . . .
H29A H 1.3456 0.2931 0.9240 0.054 Uiso 1 1 calc R U . . .
C30 C 1.3638(2) 0.2397(2) 0.85594(13) 0.0331(8) Uani 1 1 d . . . . .
H30A H 1.3519 0.1898 0.8673 0.040 Uiso 1 1 calc R U . . .
C31 C 1.3719(2) -0.0591(2) 0.63038(12) 0.0338(8) Uani 1 1 d . . . . .
H31A H 1.3729 -0.0083 0.6184 0.041 Uiso 1 1 calc R U . . .
C32 C 1.3884(3) -0.1192(2) 0.59717(14) 0.0456(10) Uani 1 1 d . . . . .
H32A H 1.3997 -0.1090 0.5631 0.055 Uiso 1 1 calc R U . . .
C33 C 1.3880(3) -0.1939(2) 0.61514(16) 0.0508(11) Uani 1 1 d . . . . .
H33A H 1.4003 -0.2349 0.5935 0.061 Uiso 1 1 calc R U . . .
C34 C 1.3693(3) -0.2083(2) 0.66554(15) 0.0402(9) Uani 1 1 d . . . . .
H34A H 1.3685 -0.2588 0.6781 0.048 Uiso 1 1 calc R U . . .
C35 C 1.3518(2) -0.14595(18) 0.69688(13) 0.0284(7) Uani 1 1 d . . . . .
C36 C 1.3275(2) -0.15358(18) 0.75089(12) 0.0266(7) Uani 1 1 d . . . . .
C37 C 1.3203(3) -0.2233(2) 0.77623(15) 0.0419(9) Uani 1 1 d . . . . .
H37A H 1.3324 -0.2698 0.7599 0.050 Uiso 1 1 calc R U . . .
C38 C 1.2947(3) -0.2233(2) 0.82652(16) 0.0508(11) Uani 1 1 d . . . . .
H38A H 1.2893 -0.2698 0.8442 0.061 Uiso 1 1 calc R U . . .
C39 C 1.2775(3) -0.1539(2) 0.84978(15) 0.0447(10) Uani 1 1 d . . . . .
H39A H 1.2604 -0.1528 0.8834 0.054 Uiso 1 1 calc R U . . .
C40 C 1.2860(2) -0.0857(2) 0.82262(12) 0.0318(8) Uani 1 1 d . . . . .
H40A H 1.2744 -0.0387 0.8385 0.038 Uiso 1 1 calc R U . . .
C41 C 1.6282(2) 0.07730(17) 0.85985(12) 0.0233(7) Uani 1 1 d . . . . .
C42 C 1.7023(2) 0.07255(17) 0.82990(12) 0.0226(7) Uani 1 1 d . . . . .
H42A H 1.6935 0.0815 0.7945 0.027 Uiso 1 1 calc R U . . .
C43 C 1.7891(2) 0.05467(17) 0.85188(11) 0.0227(7) Uani 1 1 d . . . . .
C44 C 1.8014(2) 0.0424(2) 0.90497(13) 0.0319(8) Uani 1 1 d . . . . .
H44A H 1.8593 0.0310 0.9204 0.038 Uiso 1 1 calc R U . . .
C45 C 1.7281(2) 0.0470(2) 0.93506(13) 0.0373(9) Uani 1 1 d . . . . .
H45A H 1.7368 0.0384 0.9705 0.045 Uiso 1 1 calc R U . . .
C46 C 1.6423(2) 0.0642(2) 0.91257(12) 0.0308(8) Uani 1 1 d . . . . .
H46A H 1.5933 0.0670 0.9330 0.037 Uiso 1 1 calc R U . . .
C47 C 1.5345(2) 0.09495(17) 0.83465(12) 0.0241(7) Uani 1 1 d . . . . .
C48 C 1.8682(2) 0.04773(18) 0.81861(12) 0.0262(7) Uani 1 1 d . . . . .
C49 C 1.6599(2) 0.1913(2) 0.53477(12) 0.0305(8) Uani 1 1 d . . . . .
C50 C 1.7213(2) 0.1359(2) 0.55526(12) 0.0320(8) Uani 1 1 d . . . . .
H50A H 1.6993 0.0901 0.5686 0.038 Uiso 1 1 calc R U . . .
C51 C 1.8153(2) 0.1475(2) 0.55629(12) 0.0365(9) Uani 1 1 d . . . . .
C52 C 1.8474(3) 0.2165(3) 0.53668(14) 0.0482(11) Uani 1 1 d . . . . .
H52A H 1.9099 0.2249 0.5365 0.058 Uiso 1 1 calc R U . . .
C53 C 1.7861(3) 0.2731(2) 0.51738(14) 0.0481(10) Uani 1 1 d . . . . .
H53A H 1.8079 0.3195 0.5049 0.058 Uiso 1 1 calc R U . . .
C54 C 1.6930(3) 0.2609(2) 0.51668(13) 0.0407(9) Uani 1 1 d . . . . .
H54A H 1.6525 0.2993 0.5041 0.049 Uiso 1 1 calc R U . . .
C55 C 1.5581(2) 0.1754(2) 0.53134(13) 0.0339(8) Uani 1 1 d . . . . .
C56 C 1.8807(2) 0.0868(3) 0.57883(13) 0.0426(10) Uani 1 1 d . . . . .
N1 N 1.19270(18) 0.20960(15) 0.71889(10) 0.0270(6) Uani 1 1 d . . . . .
N2 N 1.14545(19) 0.19620(17) 0.81278(10) 0.0325(7) Uani 1 1 d . . . . .
N3 N 1.11448(18) -0.12477(15) 0.68325(10) 0.0287(6) Uani 1 1 d . . . . .
N4 N 1.06657(18) -0.13614(16) 0.77717(11) 0.0305(6) Uani 1 1 d . . . . .
N5 N 1.43279(18) 0.25729(15) 0.71320(10) 0.0259(6) Uani 1 1 d . . . . .
N6 N 1.38483(18) 0.24978(15) 0.80721(10) 0.0264(6) Uani 1 1 d . . . . .
N7 N 1.35446(17) -0.07249(14) 0.67953(9) 0.0241(6) Uani 1 1 d . . . . .
N8 N 1.31052(17) -0.08538(15) 0.77413(10) 0.0246(6) Uani 1 1 d . . . . .
O1 O 1.11014(14) 0.02931(12) 0.79385(8) 0.0265(5) Uani 1 1 d . . . . .
H1 H 1.0916 0.0243 0.8271 0.032 Uiso 1 1 calc R U . . .
O2 O 1.18276(13) 0.03534(11) 0.70850(8) 0.0214(5) Uani 1 1 d . . . . .
H2 H 1.1713(5) 0.0468(5) 0.6815(12) 0.026 Uiso 1 1 d R U . . .
O3 O 1.31899(13) 0.08752(11) 0.78481(7) 0.0206(4) Uani 1 1 d . . . . .
H3 H 1.3495 0.0795 0.8136 0.025 Uiso 1 1 d R U . . .
O4 O 1.38794(14) 0.09361(11) 0.69694(7) 0.0234(5) Uani 1 1 d . . . . .
H4 H 1.4049 0.0983 0.6634 0.028 Uiso 1 1 calc R U . . .
O1W O 0.96982(16) 0.00552(15) 0.70178(9) 0.0423(6) Uani 1 1 d . . . . .
H1WA H 0.9295 0.0035 0.7234 0.051 Uiso 1 1 d R U . . .
H1WB H 0.9472 0.0108 0.6708 0.051 Uiso 1 1 d R U . . .
O5 O 1.46670(14) 0.07598(13) 0.85838(8) 0.0311(5) Uani 1 1 d . . . . .
O6 O 1.53038(14) 0.12659(13) 0.79092(8) 0.0285(5) Uani 1 1 d . . . . .
O7 O 1.85046(16) 0.05003(16) 0.77067(9) 0.0424(6) Uani 1 1 d . . . . .
O8 O 1.94667(15) 0.04121(16) 0.84028(9) 0.0410(6) Uani 1 1 d . . . . .
O9 O 1.50482(19) 0.22859(16) 0.51727(12) 0.0551(8) Uani 1 1 d . . . . .
O10 O 1.53379(16) 0.10714(14) 0.54201(9) 0.0387(6) Uani 1 1 d . . . . .
O11 O 1.85610(18) 0.04325(18) 0.61296(10) 0.0527(8) Uani 1 1 d . . . . .
O12 O 1.95796(18) 0.0840(2) 0.56128(11) 0.0651(9) Uani 1 1 d . . . . .
O2W O 1.38341(18) 0.02964(17) 0.49461(12) 0.0638(9) Uani 1 1 d . . . . .
H2WA H 1.4386 0.0325 0.5072 0.077 Uiso 1 1 d R U . . .
H2WB H 1.4140 -0.0013 0.4773 0.077 Uiso 1 1 d R U . . .
O3W O 1.73005(18) 0.0757(2) 0.68348(11) 0.0685(10) Uani 1 1 d . . . . .
H3WA H 1.7657 0.0732 0.7109 0.082 Uiso 1 1 d R U . . .
H3WB H 1.7679 0.0709 0.6607 0.082 Uiso 1 1 d R U . . .
O4W O 1.5990(2) 0.50602(19) 0.55849(11) 0.0639(9) Uani 1 1 d . . . . .
H4WA H 1.5705 0.5280 0.5816 0.077 Uiso 1 1 d R U . . .
H4WB H 1.6112 0.4652 0.5762 0.077 Uiso 1 1 d R U . . .
O5W O 2.0438(2) 0.0800(2) 0.46825(11) 0.0678(9) Uani 1 1 d . . . . .
H5WA H 2.0426 0.0443 0.4907 0.081 Uiso 1 1 d R U . . .
H5WB H 2.0162 0.0940 0.5003 0.081 Uiso 1 1 d R U . . .
O6W O 1.4956(2) 0.38891(17) 0.51447(12) 0.0678(9) Uani 1 1 d . . . . .
H6WB H 1.4453 0.3909 0.5284 0.081 Uiso 1 1 d R U . . .
H6WA H 1.4556 0.4100 0.4935 0.081 Uiso 1 1 d R U . . .
O7W O 2.2214(2) 0.0866(2) 0.51757(13) 0.0800(11) Uani 1 1 d . . . . .
H7WB H 2.1828 0.0882 0.4913 0.096 Uiso 1 1 d R U . . .
H7WA H 2.2746 0.0707 0.5123 0.096 Uiso 1 1 d R U . . .
O8W O 1.6822(2) 0.7719(2) 0.47233(16) 0.0954(13) Uani 1 1 d . . . . .
H8WA H 1.6243 0.7755 0.4684 0.115 Uiso 1 1 d R U . . .
H8WB H 1.7165 0.8104 0.4808 0.115 Uiso 1 1 d R U . . .
O9W O 2.0432(2) 0.4938(3) 0.43090(12) 0.0953(13) Uani 1 1 d . . . . .
H9WA H 2.0991 0.4816 0.4372 0.114 Uiso 1 1 d R U . . .
H9WB H 1.9982 0.5194 0.4404 0.114 Uiso 1 1 d R U . . .
O10W O 2.13161(18) 0.06911(17) 0.60546(10) 0.0523(7) Uani 1 1 d . . . . .
H10B H 2.1177 0.1129 0.6177 0.063 Uiso 1 1 d R U . . .
H10C H 2.0985 0.0541 0.5790 0.063 Uiso 1 1 d R U . . .
O11W O 1.54841(17) 0.07023(15) 0.64911(10) 0.0450(7) Uani 1 1 d . . . . .
H11B H 1.6049 0.0599 0.6548 0.054 Uiso 1 1 d R U . . .
H11C H 1.5377 0.0885 0.6188 0.054 Uiso 1 1 d R U . . .
O12W O 1.7902(4) 0.6448(3) 0.4834(2) 0.149(2) Uani 1 1 d . . . . .
H12B H 1.7372 0.6277 0.4740 0.178 Uiso 1 1 d R U . . .
H12C H 1.8070 0.6712 0.5102 0.178 Uiso 1 1 d R U . . .
O13W O 1.9879(4) 0.6205(3) 0.49021(19) 0.1350(18) Uani 1 1 d . . . . .
H13B H 2.0394 0.6011 0.5006 0.162 Uiso 1 1 d R U . . .
H13C H 1.9305 0.6224 0.4829 0.162 Uiso 1 1 d R U . . .
O14W O 1.7772(3) 0.5419(3) 0.56339(17) 0.1334(19) Uani 1 1 d . . . . .
H14B H 1.7435 0.5477 0.5331 0.160 Uiso 1 1 d R U . . .
H14C H 1.7572 0.5776 0.5820 0.160 Uiso 1 1 d 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 1.922(2) . ?
Cu1 O2 1.954(2) . ?
Cu1 N2 1.990(3) . ?
Cu1 N1 2.023(3) . ?
Cu1 O3 2.312(2) . ?
Cu1 Cu2 2.9086(6) . ?
Cu2 O1 1.923(2) . ?
Cu2 O2 1.959(2) . ?
Cu2 N3 2.005(3) . ?
Cu2 N4 2.023(3) . ?
Cu2 O1W 2.246(2) . ?
Cu3 O4 1.916(2) . ?
Cu3 O3 1.9547(19) . ?
Cu3 N7 1.995(2) . ?
Cu3 N8 2.020(3) . ?
Cu3 O2 2.270(2) . ?
Cu3 Cu4 2.8945(6) . ?
Cu4 O4 1.929(2) . ?
Cu4 O3 1.980(2) . ?
Cu4 N5 1.998(3) . ?
Cu4 N6 2.021(3) . ?
Cu4 O6 2.203(2) . ?
C1 N1 1.341(4) . ?
C1 C2 1.379(5) . ?
C2 C3 1.368(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.382(5) . ?
C5 N1 1.352(4) . ?
C5 C6 1.469(5) . ?
C6 N2 1.353(5) . ?
C6 C7 1.389(5) . ?
C7 C8 1.377(7) . ?
C8 C9 1.361(7) . ?
C9 C10 1.388(6) . ?
C10 N2 1.336(4) . ?
C11 N3 1.338(4) . ?
C11 C12 1.377(5) . ?
C12 C13 1.365(6) . ?
C13 C14 1.384(6) . ?
C14 C15 1.380(5) . ?
C15 N3 1.350(4) . ?
C15 C16 1.468(5) . ?
C16 N4 1.345(4) . ?
C16 C17 1.396(5) . ?
C17 C18 1.379(6) . ?
C18 C19 1.359(6) . ?
C19 C20 1.385(5) . ?
C20 N4 1.334(4) . ?
C21 N5 1.337(4) . ?
C21 C22 1.381(5) . ?
C22 C23 1.366(5) . ?
C23 C24 1.377(5) . ?
C24 C25 1.387(5) . ?
C25 N5 1.349(4) . ?
C25 C26 1.478(5) . ?
C26 N6 1.353(4) . ?
C26 C27 1.382(5) . ?
C27 C28 1.374(6) . ?
C28 C29 1.370(6) . ?
C29 C30 1.391(5) . ?
C30 N6 1.339(4) . ?
C31 N7 1.342(4) . ?
C31 C32 1.380(5) . ?
C32 C33 1.369(6) . ?
C33 C34 1.382(6) . ?
C34 C35 1.384(5) . ?
C35 N7 1.345(4) . ?
C35 C36 1.482(5) . ?
C36 N8 1.353(4) . ?
C36 C37 1.377(5) . ?
C37 C38 1.389(6) . ?
C38 C39 1.372(6) . ?
C39 C40 1.380(5) . ?
C40 N8 1.338(4) . ?
C41 C46 1.386(4) . ?
C41 C42 1.392(4) . ?
C41 C47 1.505(4) . ?
C42 C43 1.389(4) . ?
C43 C44 1.392(4) . ?
C43 C48 1.509(4) . ?
C44 C45 1.385(5) . ?
C45 C46 1.377(5) . ?
C47 O6 1.257(4) . ?
C47 O5 1.258(4) . ?
C48 O8 1.245(4) . ?
C48 O7 1.251(4) . ?
C49 C50 1.388(5) . ?
C49 C54 1.390(5) . ?
C49 C55 1.516(5) . ?
C50 C51 1.393(5) . ?
C51 C52 1.391(5) . ?
C51 C56 1.506(5) . ?
C52 C53 1.392(6) . ?
C53 C54 1.382(5) . ?
C55 O9 1.240(4) . ?
C55 O10 1.265(4) . ?
C56 O11 1.237(5) . ?
C56 O12 1.259(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
O1 Cu1 O2 81.90(9) . . ?
O1 Cu1 N2 98.04(11) . . ?
O2 Cu1 N2 177.25(10) . . ?
O1 Cu1 N1 164.76(10) . . ?
O2 Cu1 N1 98.57(10) . . ?
N2 Cu1 N1 80.77(11) . . ?
O1 Cu1 O3 100.10(8) . . ?
O2 Cu1 O3 83.12(8) . . ?
N2 Cu1 O3 99.59(9) . . ?
N1 Cu1 O3 95.07(9) . . ?
O1 Cu1 Cu2 40.86(6) . . ?
O2 Cu1 Cu2 42.05(6) . . ?
N2 Cu1 Cu2 137.31(9) . . ?
N1 Cu1 Cu2 134.88(8) . . ?
O3 Cu1 Cu2 99.17(5) . . ?
O1 Cu2 O2 81.76(9) . . ?
O1 Cu2 N3 170.52(10) . . ?
O2 Cu2 N3 97.83(10) . . ?
O1 Cu2 N4 96.46(10) . . ?
O2 Cu2 N4 158.75(10) . . ?
N3 Cu2 N4 80.46(11) . . ?
O1 Cu2 O1W 93.79(9) . . ?
O2 Cu2 O1W 97.24(9) . . ?
N3 Cu2 O1W 95.66(10) . . ?
N4 Cu2 O1W 104.01(10) . . ?
O1 Cu2 Cu1 40.84(6) . . ?
O2 Cu2 Cu1 41.93(6) . . ?
N3 Cu2 Cu1 139.75(8) . . ?
N4 Cu2 Cu1 136.40(8) . . ?
O1W Cu2 Cu1 90.18(7) . . ?
O4 Cu3 O3 83.38(8) . . ?
O4 Cu3 N7 97.05(10) . . ?
O3 Cu3 N7 175.65(10) . . ?
O4 Cu3 N8 163.83(10) . . ?
O3 Cu3 N8 97.62(9) . . ?
N7 Cu3 N8 80.76(10) . . ?
O4 Cu3 O2 100.01(8) . . ?
O3 Cu3 O2 84.23(8) . . ?
N7 Cu3 O2 99.94(9) . . ?
N8 Cu3 O2 96.15(9) . . ?
O4 Cu3 Cu4 41.34(6) . . ?
O3 Cu3 Cu4 42.98(6) . . ?
N7 Cu3 Cu4 136.52(8) . . ?
N8 Cu3 Cu4 134.56(7) . . ?
O2 Cu3 Cu4 99.79(5) . . ?
O4 Cu4 O3 82.38(8) . . ?
O4 Cu4 N5 95.92(10) . . ?
O3 Cu4 N5 159.36(10) . . ?
O4 Cu4 N6 168.65(10) . . ?
O3 Cu4 N6 97.03(9) . . ?
N5 Cu4 N6 80.61(11) . . ?
O4 Cu4 O6 98.33(9) . . ?
O3 Cu4 O6 98.36(8) . . ?
N5 Cu4 O6 102.23(9) . . ?
N6 Cu4 O6 92.98(9) . . ?
O4 Cu4 Cu3 41.01(6) . . ?
O3 Cu4 Cu3 42.30(6) . . ?
N5 Cu4 Cu3 136.06(8) . . ?
N6 Cu4 Cu3 139.32(8) . . ?
O6 Cu4 Cu3 94.28(6) . . ?
N1 C1 C2 122.0(3) . . ?
C3 C2 C1 118.8(4) . . ?
C2 C3 C4 119.8(4) . . ?
C3 C4 C5 119.3(4) . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 124.5(3) . . ?
N2 C6 C7 121.0(4) . . ?
N2 C6 C5 114.8(3) . . ?
C7 C6 C5 124.2(4) . . ?
C8 C7 C6 118.9(4) . . ?
C9 C8 C7 120.0(4) . . ?
C8 C9 C10 119.0(4) . . ?
N2 C10 C9 121.7(4) . . ?
N3 C11 C12 122.6(4) . . ?
C13 C12 C11 118.8(4) . . ?
C12 C13 C14 119.2(4) . . ?
C15 C14 C13 119.7(4) . . ?
N3 C15 C14 120.7(3) . . ?
N3 C15 C16 114.9(3) . . ?
C14 C15 C16 124.4(3) . . ?
N4 C16 C17 120.8(4) . . ?
N4 C16 C15 114.8(3) . . ?
C17 C16 C15 124.4(3) . . ?
C18 C17 C16 118.8(4) . . ?
C19 C18 C17 120.0(4) . . ?
C18 C19 C20 118.8(4) . . ?
N4 C20 C19 122.1(4) . . ?
N5 C21 C22 121.9(3) . . ?
C23 C22 C21 119.0(3) . . ?
C22 C23 C24 119.6(3) . . ?
C23 C24 C25 119.2(3) . . ?
N5 C25 C24 120.9(3) . . ?
N5 C25 C26 114.6(3) . . ?
C24 C25 C26 124.5(3) . . ?
N6 C26 C27 121.4(3) . . ?
N6 C26 C25 114.4(3) . . ?
C27 C26 C25 124.2(3) . . ?
C28 C27 C26 119.3(4) . . ?
C29 C28 C27 119.8(4) . . ?
C28 C29 C30 118.6(4) . . ?
N6 C30 C29 122.1(3) . . ?
N7 C31 C32 121.6(3) . . ?
C33 C32 C31 119.0(3) . . ?
C32 C33 C34 119.9(3) . . ?
C33 C34 C35 118.7(3) . . ?
N7 C35 C34 121.4(3) . . ?
N7 C35 C36 114.6(3) . . ?
C34 C35 C36 124.0(3) . . ?
N8 C36 C37 121.3(3) . . ?
N8 C36 C35 114.4(3) . . ?
C37 C36 C35 124.3(3) . . ?
C36 C37 C38 119.1(4) . . ?
C39 C38 C37 119.2(3) . . ?
C38 C39 C40 119.2(4) . . ?
N8 C40 C39 121.8(3) . . ?
C46 C41 C42 118.9(3) . . ?
C46 C41 C47 121.2(3) . . ?
C42 C41 C47 119.9(3) . . ?
C43 C42 C41 121.2(3) . . ?
C42 C43 C44 118.7(3) . . ?
C42 C43 C48 120.5(3) . . ?
C44 C43 C48 120.8(3) . . ?
C45 C44 C43 120.5(3) . . ?
C46 C45 C44 120.1(3) . . ?
C45 C46 C41 120.7(3) . . ?
O6 C47 O5 125.1(3) . . ?
O6 C47 C41 117.0(3) . . ?
O5 C47 C41 117.9(3) . . ?
O8 C48 O7 124.1(3) . . ?
O8 C48 C43 118.4(3) . . ?
O7 C48 C43 117.4(3) . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 C55 120.3(3) . . ?
C54 C49 C55 120.5(3) . . ?
C49 C50 C51 121.4(3) . . ?
C52 C51 C50 118.8(4) . . ?
C52 C51 C56 120.7(3) . . ?
C50 C51 C56 120.5(3) . . ?
C51 C52 C53 120.0(4) . . ?
C54 C53 C52 120.6(4) . . ?
C53 C54 C49 120.0(4) . . ?
O9 C55 O10 124.6(4) . . ?
O9 C55 C49 118.6(3) . . ?
O10 C55 C49 116.7(3) . . ?
O11 C56 O12 124.2(4) . . ?
O11 C56 C51 118.9(3) . . ?
O12 C56 C51 116.9(4) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Cu1 126.5(2) . . ?
C5 N1 Cu1 114.3(2) . . ?
C10 N2 C6 119.3(3) . . ?
C10 N2 Cu1 125.3(3) . . ?
C6 N2 Cu1 115.3(2) . . ?
C11 N3 C15 119.0(3) . . ?
C11 N3 Cu2 126.0(2) . . ?
C15 N3 Cu2 115.0(2) . . ?
C20 N4 C16 119.5(3) . . ?
C20 N4 Cu2 125.8(2) . . ?
C16 N4 Cu2 114.5(2) . . ?
C21 N5 C25 119.4(3) . . ?
C21 N5 Cu4 125.0(2) . . ?
C25 N5 Cu4 115.5(2) . . ?
C30 N6 C26 118.9(3) . . ?
C30 N6 Cu4 126.3(2) . . ?
C26 N6 Cu4 114.7(2) . . ?
C31 N7 C35 119.5(3) . . ?
C31 N7 Cu3 125.0(2) . . ?
C35 N7 Cu3 115.5(2) . . ?
C40 N8 C36 119.3(3) . . ?
C40 N8 Cu3 126.2(2) . . ?
C36 N8 Cu3 114.4(2) . . ?
Cu1 O1 Cu2 98.30(9) . . ?
Cu1 O2 Cu2 96.01(9) . . ?
Cu1 O2 Cu3 97.00(8) . . ?
Cu2 O2 Cu3 111.39(9) . . ?
Cu3 O3 Cu4 94.72(8) . . ?
Cu3 O3 Cu1 95.65(8) . . ?
Cu4 O3 Cu1 109.83(9) . . ?
Cu3 O4 Cu4 97.65(9) . . ?
C47 O6 Cu4 119.85(19) . . ?

_refine_diff_density_max         0.949
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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 2013902'
loop_
_audit_author_name
_audit_author_address
'Xiao-Feng Wang'
;University of South China
China
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-07-13 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            'C56 H60 Cu4 N8 O20'
_chemical_formula_weight         1419.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.0471(7)
_cell_length_b                   12.6873(9)
_cell_length_c                   13.3662(9)
_cell_angle_alpha                89.490(3)
_cell_angle_beta                 73.453(3)
_cell_angle_gamma                75.303(3)
_cell_volume                     1419.24(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4596
_cell_measurement_theta_min      2.2112
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       block
_exptl_crystal_colour            'Deep Blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.565
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7290
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            14891
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6522
_reflns_number_gt                4661
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014 (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)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6522
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.31662(3) 0.52664(2) 0.06653(2) 0.02233(10) Uani 1 1 d . . . . .
Cu2 Cu 0.42297(3) 0.72523(2) 0.04367(2) 0.02194(10) Uani 1 1 d . . . . .
N1 N 0.5511(2) 0.80002(16) -0.06643(18) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.4912(2) 0.81625(17) 0.13572(18) 0.0248(5) Uani 1 1 d . . . . .
N3 N 0.1874(3) 0.46025(17) 0.18204(19) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.2309(2) 0.43794(17) -0.01801(19) 0.0250(5) Uani 1 1 d . . . . .
O1 O 0.43923(19) 0.59761(13) -0.04415(14) 0.0218(4) Uani 1 1 d . . . . .
H1B H 0.4022 0.6117 -0.1063 0.026 Uiso 1 1 calc R U . . .
O1W O 0.1907(2) 0.83807(17) 0.03790(17) 0.0433(6) Uani 1 1 d . . . . .
H1WA H 0.1285 0.8674 0.0969 0.052 Uiso 1 1 d R U . . .
H1WB H 0.1527 0.8569 -0.0128 0.052 Uiso 1 1 d R U . . .
O2 O 0.3334(2) 0.64133(14) 0.15295(14) 0.0271(4) Uani 1 1 d . . . . .
H2B H 0.3063 0.6524 0.2253 0.033 Uiso 1 1 calc R U . . .
O2W O -0.1763(4) 0.7035(3) 0.4367(3) 0.1119(13) Uani 1 1 d . . . . .
H2WA H -0.1766 0.6585 0.3901 0.134 Uiso 1 1 d R U . . .
H2WB H -0.1065 0.7290 0.3941 0.134 Uiso 1 1 d R U . . .
O3W O 0.5414(4) 0.8841(3) 0.5360(2) 0.0866(10) Uani 1 1 d . . . . .
H3WC H 0.6264 0.8548 0.4878 0.104 Uiso 1 1 d R U . . .
H3WA H 0.5006 0.8333 0.5630 0.104 Uiso 1 1 d R U . . .
O4W O -0.1366(2) 1.12717(17) 0.15371(18) 0.0441(6) Uani 1 1 d . . . . .
H4WA H -0.0885 1.0683 0.1742 0.053 Uiso 1 1 d R U . . .
H4WB H -0.2032 1.1615 0.2093 0.053 Uiso 1 1 d R U . . .
O5 O 0.0714(3) 0.77911(16) 0.30293(17) 0.0419(5) Uani 1 1 d . . . . .
O6 O 0.0086(3) 0.93453(17) 0.23003(16) 0.0407(5) Uani 1 1 d . . . . .
O7 O -0.3840(3) 1.37588(18) 0.23469(17) 0.0472(6) Uani 1 1 d . . . . .
O8 O -0.3477(3) 1.24183(18) 0.33700(18) 0.0515(6) Uani 1 1 d . . . . .
C1 C 0.5672(3) 0.7914(2) -0.1684(2) 0.0288(6) Uani 1 1 d . . . . .
H1A H 0.5136 0.7479 -0.1922 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6604(3) 0.8445(2) -0.2400(3) 0.0371(7) Uani 1 1 d . . . . .
H2A H 0.6690 0.8382 -0.3108 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7404(4) 0.9073(2) -0.2035(3) 0.0405(8) Uani 1 1 d . . . . .
H3A H 0.8074 0.9418 -0.2503 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7215(3) 0.9190(2) -0.0985(3) 0.0352(7) Uani 1 1 d . . . . .
H4A H 0.7734 0.9628 -0.0736 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6246(3) 0.8652(2) -0.0298(2) 0.0246(6) Uani 1 1 d . . . . .
C6 C 0.5944(3) 0.8719(2) 0.0835(2) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.6634(3) 0.9291(2) 0.1369(3) 0.0384(8) Uani 1 1 d . . . . .
H7A H 0.7350 0.9671 0.1003 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6260(4) 0.9296(3) 0.2434(3) 0.0442(8) Uani 1 1 d . . . . .
H8A H 0.6721 0.9674 0.2800 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5199(4) 0.8736(3) 0.2953(3) 0.0441(8) Uani 1 1 d . . . . .
H9A H 0.4923 0.8731 0.3678 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4542(4) 0.8180(2) 0.2388(2) 0.0342(7) Uani 1 1 d . . . . .
H10A H 0.3814 0.7804 0.2744 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1803(4) 0.4721(3) 0.2823(2) 0.0413(8) Uani 1 1 d . . . . .
H11A H 0.2411 0.5134 0.3010 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0853(5) 0.4248(3) 0.3591(3) 0.0582(10) Uani 1 1 d . . . . .
H12A H 0.0814 0.4340 0.4288 0.070 Uiso 1 1 calc R U . . .
C13 C -0.0032(4) 0.3641(3) 0.3305(3) 0.0538(10) Uani 1 1 d . . . . .
H13A H -0.0686 0.3319 0.3812 0.065 Uiso 1 1 calc R U . . .
C14 C 0.0042(3) 0.3504(3) 0.2274(3) 0.0416(8) Uani 1 1 d . . . . .
H14A H -0.0559 0.3094 0.2076 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1024(3) 0.3985(2) 0.1538(2) 0.0297(6) Uani 1 1 d . . . . .
C16 C 0.1264(3) 0.3866(2) 0.0403(2) 0.0275(6) Uani 1 1 d . . . . .
C17 C 0.0489(3) 0.3286(2) -0.0061(3) 0.0392(8) Uani 1 1 d . . . . .
H17A H -0.0246 0.2945 0.0349 0.047 Uiso 1 1 calc R U . . .
C18 C 0.0820(4) 0.3222(2) -0.1136(3) 0.0416(8) Uani 1 1 d . . . . .
H18A H 0.0322 0.2831 -0.1459 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1889(4) 0.3741(2) -0.1717(3) 0.0374(7) Uani 1 1 d . . . . .
H19A H 0.2131 0.3708 -0.2442 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2601(3) 0.4312(2) -0.1217(2) 0.0312(6) Uani 1 1 d . . . . .
H20A H 0.3322 0.4668 -0.1619 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0319(3) 0.8805(2) 0.3056(2) 0.0301(6) Uani 1 1 d . . . . .
C22 C 0.0127(3) 0.9429(2) 0.4066(2) 0.0283(6) Uani 1 1 d . . . . .
C23 C 0.0788(3) 0.8912(2) 0.4817(2) 0.0339(7) Uani 1 1 d . . . . .
H23A H 0.1315 0.8173 0.4705 0.041 Uiso 1 1 calc R U . . .
C24 C -0.0680(3) 1.0530(2) 0.4274(2) 0.0344(7) Uani 1 1 d . . . . .
H24A H -0.1155 1.0895 0.3792 0.041 Uiso 1 1 calc R U . . .
C25 C -0.3896(3) 1.3406(3) 0.3216(2) 0.0342(7) Uani 1 1 d . . . . .
C26 C -0.4502(3) 1.4233(2) 0.4154(2) 0.0310(6) Uani 1 1 d . . . . .
C27 C -0.5041(4) 1.5325(2) 0.4023(2) 0.0370(7) Uani 1 1 d . . . . .
H27A H -0.5074 1.5555 0.3365 0.044 Uiso 1 1 calc R U . . .
C28 C -0.4465(4) 1.3916(2) 0.5133(2) 0.0373(7) Uani 1 1 d . . . . .
H28A H -0.4103 1.3179 0.5231 0.045 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 O2 1.9277(17) . ?
Cu1 O1 1.9436(17) . ?
Cu1 N3 1.977(2) . ?
Cu1 N4 2.027(2) . ?
Cu1 O1 2.3062(17) 2_665 ?
Cu1 Cu2 2.9010(4) . ?
Cu2 O2 1.9129(18) . ?
Cu2 O1 1.9586(17) . ?
Cu2 N1 1.993(2) . ?
Cu2 N2 2.012(2) . ?
Cu2 O1W 2.2437(19) . ?
N1 C1 1.331(4) . ?
N1 C5 1.355(3) . ?
N2 C10 1.321(4) . ?
N2 C6 1.346(3) . ?
N3 C11 1.332(4) . ?
N3 C15 1.350(3) . ?
N4 C20 1.334(4) . ?
N4 C16 1.345(3) . ?
O1 Cu1 2.3062(17) 2_665 ?
O5 C21 1.242(3) . ?
O6 C21 1.253(3) . ?
O7 C25 1.233(4) . ?
O8 C25 1.248(3) . ?
C1 C2 1.378(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.369(5) . ?
C4 C5 1.383(4) . ?
C5 C6 1.459(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.366(5) . ?
C8 C9 1.366(5) . ?
C9 C10 1.378(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.369(5) . ?
C13 C14 1.370(5) . ?
C14 C15 1.377(4) . ?
C15 C16 1.474(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.380(5) . ?
C18 C19 1.363(4) . ?
C19 C20 1.370(4) . ?
C21 C22 1.516(4) . ?
C22 C23 1.388(4) . ?
C22 C24 1.391(4) . ?
C23 C24 1.379(4) 2_576 ?
C24 C23 1.379(4) 2_576 ?
C25 C26 1.521(4) . ?
C26 C28 1.373(4) . ?
C26 C27 1.374(4) . ?
C27 C28 1.382(4) 2_486 ?
C28 C27 1.382(4) 2_486 ?

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 O1 82.26(7) . . ?
O2 Cu1 N3 95.87(9) . . ?
O1 Cu1 N3 177.72(8) . . ?
O2 Cu1 N4 162.17(8) . . ?
O1 Cu1 N4 100.53(8) . . ?
N3 Cu1 N4 80.85(9) . . ?
O2 Cu1 O1 101.10(7) . 2_665 ?
O1 Cu1 O1 83.24(7) . 2_665 ?
N3 Cu1 O1 98.44(8) . 2_665 ?
N4 Cu1 O1 96.72(7) . 2_665 ?
O2 Cu1 Cu2 40.75(5) . . ?
O1 Cu1 Cu2 42.17(5) . . ?
N3 Cu1 Cu2 135.78(7) . . ?
N4 Cu1 Cu2 136.58(7) . . ?
O1 Cu1 Cu2 98.63(4) 2_665 . ?
O2 Cu2 O1 82.25(7) . . ?
O2 Cu2 N1 170.44(8) . . ?
O1 Cu2 N1 97.62(8) . . ?
O2 Cu2 N2 95.37(8) . . ?
O1 Cu2 N2 156.68(8) . . ?
N1 Cu2 N2 80.94(9) . . ?
O2 Cu2 O1W 96.65(8) . . ?
O1 Cu2 O1W 102.28(8) . . ?
N1 Cu2 O1W 92.72(8) . . ?
N2 Cu2 O1W 101.04(8) . . ?
O2 Cu2 Cu1 41.14(5) . . ?
O1 Cu2 Cu1 41.78(5) . . ?
N1 Cu2 Cu1 139.39(6) . . ?
N2 Cu2 Cu1 134.79(7) . . ?
O1W Cu2 Cu1 96.81(6) . . ?
C1 N1 C5 119.8(2) . . ?
C1 N1 Cu2 125.80(18) . . ?
C5 N1 Cu2 114.35(18) . . ?
C10 N2 C6 119.4(2) . . ?
C10 N2 Cu2 125.92(19) . . ?
C6 N2 Cu2 114.47(18) . . ?
C11 N3 C15 119.6(2) . . ?
C11 N3 Cu1 124.8(2) . . ?
C15 N3 Cu1 115.6(2) . . ?
C20 N4 C16 118.6(2) . . ?
C20 N4 Cu1 127.19(18) . . ?
C16 N4 Cu1 114.11(19) . . ?
Cu1 O1 Cu2 96.05(8) . . ?
Cu1 O1 Cu1 96.76(7) . 2_665 ?
Cu2 O1 Cu1 109.83(8) . 2_665 ?
Cu2 O2 Cu1 98.11(8) . . ?
N1 C1 C2 122.3(3) . . ?
C3 C2 C1 118.0(3) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C5 119.5(3) . . ?
N1 C5 C4 120.2(3) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 124.5(2) . . ?
N2 C6 C7 120.5(3) . . ?
N2 C6 C5 114.5(2) . . ?
C7 C6 C5 125.0(3) . . ?
C8 C7 C6 119.9(3) . . ?
C9 C8 C7 118.9(3) . . ?
C8 C9 C10 119.2(3) . . ?
N2 C10 C9 122.2(3) . . ?
N3 C11 C12 121.7(3) . . ?
C13 C12 C11 118.6(4) . . ?
C12 C13 C14 120.3(3) . . ?
C13 C14 C15 118.7(3) . . ?
N3 C15 C14 121.1(3) . . ?
N3 C15 C16 114.6(2) . . ?
C14 C15 C16 124.2(3) . . ?
N4 C16 C17 120.9(3) . . ?
N4 C16 C15 114.6(2) . . ?
C17 C16 C15 124.5(3) . . ?
C18 C17 C16 119.5(3) . . ?
C19 C18 C17 119.0(3) . . ?
C18 C19 C20 119.0(3) . . ?
N4 C20 C19 123.0(3) . . ?
O5 C21 O6 124.4(3) . . ?
O5 C21 C22 117.7(3) . . ?
O6 C21 C22 117.8(3) . . ?
C23 C22 C24 117.5(3) . . ?
C23 C22 C21 120.3(3) . . ?
C24 C22 C21 122.2(3) . . ?
C24 C23 C22 121.5(3) 2_576 . ?
C23 C24 C22 121.0(3) 2_576 . ?
O7 C25 O8 124.1(3) . . ?
O7 C25 C26 117.6(3) . . ?
O8 C25 C26 118.3(3) . . ?
C28 C26 C27 118.8(3) . . ?
C28 C26 C25 121.2(3) . . ?
C27 C26 C25 120.0(3) . . ?
C26 C27 C28 120.2(3) . 2_486 ?
C26 C28 C27 121.0(3) . 2_486 ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.103

