# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_hnust-8
_database_code_depnum_ccdc_archive 'CCDC 1581346'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-08-01 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            'C35 H17 Cu2 N3 O11'
_chemical_formula_weight         782.59

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'z, -y, x'
'-x, z, y'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'y, -x, z'
'-x, y, -z'
'-z, -x, y'
'-z, -y, -x'
'-x, -z, -y'
'z, y, -x'
'x, z, -y'
'-z, y, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'x, -z, y'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'z+1/2, -y+1/2, x+1/2'
'-x+1/2, z+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, y+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'x+1/2, -z+1/2, y+1/2'
'-x, -y, -z'
'y, -x, -z'
'-x, y, z'
'-z, -x, -y'
'x, y, -z'
'y, x, z'
'-y, -x, z'
'-z, y, -x'
'x, -z, -y'
'z, -x, y'
'-z, x, y'
'-y, -z, -x'
'-y, x, -z'
'x, -y, z'
'z, x, -y'
'z, y, x'
'x, z, y'
'-z, -y, x'
'-x, -z, y'
'z, -y, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-x, z, -y'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-z+1/2, y+1/2, -x+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x+1/2, -z+1/2, y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-x+1/2, z+1/2, -y+1/2'

_cell_length_a                   36.244(8)
_cell_length_b                   36.244(8)
_cell_length_c                   36.244(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47611(32)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10405
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.33

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.655
_exptl_crystal_F_000             9456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129764
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3919
_reflns_number_gt                3459
_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       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  HELXTL
_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)+(0.0827P)²+29.1987P] 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         3919
_refine_ls_number_parameters     171
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.231
_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 0.5000 0.65539(2) 0.34461(2) 0.03316(18) Uani 1 4 d S T P . .
Cu2 Cu 0.5000 0.70682(2) 0.29318(2) 0.03655(18) Uani 1 4 d S T P . .
O1 O 0.53820(5) 0.67625(5) 0.27022(5) 0.0576(5) Uani 1 1 d . . . . .
O2 O 0.5350(2) 0.6298(2) 0.3104(2) 0.0344(15) Uani 0.5 1 d . U P A 2
O3 O 0.5414(2) 0.6358(3) 0.3176(2) 0.0380(16) Uani 0.5 1 d . U P A 1
O4 O 0.6828(2) 0.74038(17) 0.08887(16) 0.145(2) Uani 0.5 1 d . U P B -1
O5 O 0.5000 0.61374(8) 0.38626(8) 0.1192(19) Uani 1 4 d S TU P A .
N1 N 0.75109(6) 0.75109(6) 0.0000 0.0412(8) Uani 1 4 d S T P . .
N2 N 0.67734(8) 0.67734(8) 0.07657(10) 0.0889(12) Uani 1 2 d S T P . .
C1 C 0.55008(6) 0.64712(7) 0.28493(7) 0.0453(5) Uani 1 1 d . . . . .
C2 C 0.59770(7) 0.59770(7) 0.28230(9) 0.0481(8) Uani 1 2 d S T P . .
H2 H 0.5887 0.5887 0.3046 0.058 Uiso 1 2 calc R U P . .
C3 C 0.58090(6) 0.62794(7) 0.26574(7) 0.0485(6) Uani 1 1 d . . . . .
C4 C 0.59425(8) 0.64060(8) 0.23223(7) 0.0629(8) Uani 1 1 d . . . . .
H4 H 0.5831 0.6609 0.2212 0.076 Uiso 1 1 calc R U . . .
C5 C 0.62373(9) 0.62373(9) 0.21484(11) 0.0674(11) Uani 1 2 d S T P C .
C6 C 0.63759(10) 0.63759(10) 0.17856(12) 0.0766(13) Uani 1 2 d S T P . .
C7 C 0.67628(18) 0.6334(2) 0.16974(19) 0.082(2) Uani 0.5 1 d . . P C -1
H7 H 0.6918 0.6218 0.1866 0.099 Uiso 0.5 1 calc R U P C -1
C8 C 0.6902(2) 0.6459(2) 0.1376(2) 0.088(2) Uani 0.5 1 d . . P C -1
H8 H 0.7151 0.6431 0.1318 0.105 Uiso 0.5 1 calc R U P C -1
C9 C 0.66443(11) 0.66443(11) 0.11189(14) 0.0948(16) Uani 1 2 d S T P C .
C10 C 0.6302(2) 0.6611(3) 0.1184(2) 0.110(3) Uani 0.5 1 d . . P C -1
H10 H 0.6135 0.6674 0.1000 0.132 Uiso 0.5 1 calc R U P C -1
C11 C 0.6171(2) 0.6485(3) 0.1517(2) 0.100(3) Uani 0.5 1 d . . P C -1
H11 H 0.5916 0.6478 0.1551 0.120 Uiso 0.5 1 calc R U P C -1
C12 C 0.68590(19) 0.71254(17) 0.06816(18) 0.084(2) Uani 0.5 1 d . . P B -1
C13 C 0.73821(7) 0.73821(7) 0.03064(10) 0.0749(12) Uani 1 2 d S TU P B .
H13 H 0.7475 0.7475 0.0527 0.090 Uiso 1 2 calc R U P . .
C14 C 0.71163(8) 0.71163(8) 0.03215(12) 0.0938(15) Uani 1 2 d S TU P . .
C15 C 0.69780(11) 0.69780(11) 0.0000 0.0792(17) Uani 1 4 d S TU P B .
H15 H 0.6797 0.6797 0.0000 0.095 Uiso 1 4 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 O3 1.926(10) 57_566 ?
Cu1 O3 1.926(10) 51_655 ?
Cu1 O3 1.926(10) 17_666 ?
Cu1 O3 1.926(10) . ?
Cu1 O2 2.002(9) . ?
Cu1 O2 2.002(9) 51_655 ?
Cu1 O2 2.002(9) 57_566 ?
Cu1 O2 2.002(9) 17_666 ?
Cu1 O5 2.135(4) . ?
Cu1 Cu2 2.6364(9) . ?
Cu2 O1 1.9588(17) . ?
Cu2 O1 1.9589(17) 57_566 ?
Cu2 O1 1.9589(17) 51_655 ?
Cu2 O1 1.9589(17) 17_666 ?
Cu2 N1 2.158(3) 32_564 ?
O1 C1 1.259(3) . ?
O2 C1 1.243(10) . ?
O3 C1 1.292(10) . ?
O4 C12 1.263(8) . ?
N1 C13 1.292(4) . ?
N1 C13 1.292(4) 53 ?
N1 Cu2 2.158(3) 32_564 ?
N2 C12 1.348(6) . ?
N2 C9 1.441(5) . ?
C1 C3 1.488(3) . ?
C2 C3 1.390(3) . ?
C2 C3 1.390(3) 54 ?
C2 H2 0.9300 . ?
C3 C4 1.386(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C4 1.383(3) 54 ?
C5 C6 1.494(5) . ?
C6 C11 1.286(8) . ?
C6 C7 1.446(6) . ?
C7 C8 1.349(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.481(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.267(8) . ?
C10 C11 1.378(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C14 1.604(7) . ?
C13 C14 1.363(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(5) . ?
C15 C14 1.364(5) 53 ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O3 168.6(6) 57_566 51_655 ?
O3 Cu1 O3 102.2(4) 57_566 17_666 ?
O3 Cu1 O3 76.6(4) 51_655 17_666 ?
O3 Cu1 O3 76.6(4) 57_566 . ?
O3 Cu1 O3 102.2(4) 51_655 . ?
O3 Cu1 O3 168.6(6) 17_666 . ?
O2 Cu1 O2 78.6(4) . 51_655 ?
O2 Cu1 O2 100.0(4) . 57_566 ?
O2 Cu1 O2 167.3(5) 51_655 57_566 ?
O2 Cu1 O2 167.3(5) . 17_666 ?
O2 Cu1 O2 100.0(4) 51_655 17_666 ?
O2 Cu1 O2 78.6(4) 57_566 17_666 ?
O3 Cu1 O5 95.7(3) 57_566 . ?
O3 Cu1 O5 95.7(3) 51_655 . ?
O3 Cu1 O5 95.7(3) 17_666 . ?
O3 Cu1 O5 95.7(3) . . ?
O2 Cu1 O5 96.3(3) . . ?
O2 Cu1 O5 96.3(3) 51_655 . ?
O2 Cu1 O5 96.3(3) 57_566 . ?
O2 Cu1 O5 96.3(3) 17_666 . ?
O3 Cu1 Cu2 84.3(3) 57_566 . ?
O3 Cu1 Cu2 84.3(3) 51_655 . ?
O3 Cu1 Cu2 84.3(3) 17_666 . ?
O3 Cu1 Cu2 84.3(3) . . ?
O2 Cu1 Cu2 83.7(3) . . ?
O2 Cu1 Cu2 83.7(3) 51_655 . ?
O2 Cu1 Cu2 83.7(3) 57_566 . ?
O2 Cu1 Cu2 83.7(3) 17_666 . ?
O5 Cu1 Cu2 180.00(11) . . ?
O1 Cu2 O1 88.92(12) . 57_566 ?
O1 Cu2 O1 89.95(12) . 51_655 ?
O1 Cu2 O1 168.57(9) 57_566 51_655 ?
O1 Cu2 O1 168.57(9) . 17_666 ?
O1 Cu2 O1 89.95(11) 57_566 17_666 ?
O1 Cu2 O1 88.92(12) 51_655 17_666 ?
O1 Cu2 N1 95.72(5) . 32_564 ?
O1 Cu2 N1 95.72(5) 57_566 32_564 ?
O1 Cu2 N1 95.72(5) 51_655 32_564 ?
O1 Cu2 N1 95.72(5) 17_666 32_564 ?
O1 Cu2 Cu1 84.28(5) . . ?
O1 Cu2 Cu1 84.28(5) 57_566 . ?
O1 Cu2 Cu1 84.28(5) 51_655 . ?
O1 Cu2 Cu1 84.28(5) 17_666 . ?
N1 Cu2 Cu1 180.00(9) 32_564 . ?
C1 O1 Cu2 122.44(15) . . ?
C1 O2 Cu1 120.3(6) . . ?
C1 O3 Cu1 122.7(7) . . ?
C13 N1 C13 118.5(4) . 53 ?
C13 N1 Cu2 120.7(2) . 32_564 ?
C13 N1 Cu2 120.7(2) 53 32_564 ?
C12 N2 C9 125.7(4) . . ?
O2 C1 O1 126.0(5) . . ?
O1 C1 O3 124.8(5) . . ?
O2 C1 C3 116.2(5) . . ?
O1 C1 C3 116.79(19) . . ?
O3 C1 C3 117.6(5) . . ?
C3 C2 C3 120.3(3) . 54 ?
C3 C2 H2 119.9 . . ?
C3 C2 H2 119.9 54 . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 C1 121.1(2) . . ?
C2 C3 C1 119.7(2) . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C4 118.4(3) . 54 ?
C4 C5 C6 120.80(16) . . ?
C4 C5 C6 120.80(16) 54 . ?
C11 C6 C7 115.2(4) . . ?
C11 C6 C5 125.0(4) . . ?
C7 C6 C5 119.0(3) . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 117.3(6) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 H8 121.3 . . ?
C10 C9 N2 120.9(5) . . ?
C10 C9 C8 117.2(5) . . ?
N2 C9 C8 120.1(3) . . ?
C9 C10 C11 122.3(7) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C10 124.4(6) . . ?
C6 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
O4 C12 N2 127.0(5) . . ?
O4 C12 C14 123.4(5) . . ?
N2 C12 C14 107.4(4) . . ?
N1 C13 C14 123.0(4) . . ?
N1 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 C12 115.4(4) . . ?
C15 C14 C12 119.3(4) . . ?
C14 C15 C14 117.4(5) 53 . ?
C14 C15 H15 121.3 53 . ?
C14 C15 H15 121.3 . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.048



