# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_HHU-1
_database_code_depnum_ccdc_archive 'CCDC 1523860'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        HHU-1
_chemical_name_common            HHU-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H27 Cu2 N5 O13'
_chemical_formula_sum            'C45 H27 Cu2 N5 O13'
_chemical_formula_weight         972.82

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

_cell_length_a                   41.4734(4)
_cell_length_b                   41.4734(4)
_cell_length_c                   41.4734(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     71336(2)
_cell_formula_units_Z            24
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      22.09

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.544
_exptl_crystal_F_000             11856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.384
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            247256
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         0.694
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7537
_reflns_number_gt                3787
_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.
;

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.011 -0.006 51485 2597 ' '

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.08P)²+1.88P] 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         7537
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12845(7) 0.04404(7) 0.18830(7) 0.0473(7) Uani 1 1 d . . . . .
C2 C 0.08382(6) 0.08382(6) 0.19169(9) 0.0479(10) Uani 1 2 d S T P . .
H2A H 0.0740 0.0740 0.1735 0.057 Uiso 1 2 calc R U P . .
C3 C 0.11137(7) 0.07048(7) 0.20487(7) 0.0475(7) Uani 1 1 d . . . . .
C4 C 0.12611(7) 0.08496(7) 0.23161(7) 0.0556(8) Uani 1 1 d . . . . .
H4A H 0.1457 0.0766 0.2400 0.067 Uiso 1 1 calc R U . . .
C5 C 0.11163(7) 0.11163(7) 0.24566(10) 0.0591(12) Uani 1 2 d S T P . .
C6 C 0.12018(8) 0.12018(8) 0.30819(14) 0.0825(16) Uani 1 2 d S T P . .
C7 C 0.33747(8) 0.18117(12) 0.33747(8) 0.0709(14) Uani 1 2 d S T P . .
H7 H 0.3346 0.2037 0.3346 0.085 Uiso 1 2 calc R U P . .
C8 C 0.35907(9) 0.17012(12) 0.35907(9) 0.0738(14) Uani 1 2 d S T P . .
C9 C 0.36343(9) 0.13684(13) 0.36343(9) 0.0821(15) Uani 1 2 d S T P . .
H9 H 0.3787 0.1291 0.3787 0.098 Uiso 1 2 calc R U P . .
C10 C 0.34511(10) 0.11528(12) 0.34511(10) 0.0774(15) Uani 1 2 d S T P . .
H10 H 0.3478 0.0927 0.3478 0.093 Uiso 1 2 calc R U P . .
C11 C 0.32341(9) 0.12682(14) 0.32341(9) 0.0820(16) Uani 1 2 d S T P . .
C12 C 0.31918(9) 0.15951(13) 0.31918(9) 0.0805(15) Uani 1 2 d S T P . .
C13 C 0.29692(8) 0.17151(12) 0.29692(8) 0.0614(12) Uani 1 2 d S T P . .
H13 H 0.2941 0.1941 0.2941 0.074 Uiso 1 2 calc R U P . .
C14 C 0.27866(9) 0.14902(12) 0.27866(9) 0.0696(14) Uani 1 2 d S T P . .
H14 H 0.2634 0.1566 0.2634 0.084 Uiso 1 2 calc R U P . .
C15 C 0.28270(8) 0.11690(12) 0.28270(8) 0.0702(14) Uani 1 2 d S T P . .
C16 C 0.30492(8) 0.10488(12) 0.30492(8) 0.0784(15) Uani 1 2 d S T P . .
H16 H 0.3076 0.0823 0.3076 0.094 Uiso 1 2 calc R U P . .
C17 C 0.26748(8) 0.05872(11) 0.26748(8) 0.0659(13) Uani 1 2 d S T P . .
C18 C 0.26520(9) 0.0000 0.26520(9) 0.0539(16) Uani 1 4 d S T P . .
H18 H 0.2814 0.0000 0.2814 0.065 Uiso 1 4 calc R U P . .
C19 C 0.25342(7) 0.02803(10) 0.25342(7) 0.0593(12) Uani 1 2 d S T P . .
C20 C 0.22922(7) 0.02846(10) 0.22922(7) 0.0555(11) Uani 1 2 d S T P . .
H20 H 0.2211 0.0482 0.2211 0.067 Uiso 1 2 calc R U P . .
Cu1 Cu 0.18119(2) 0.0000 0.18119(2) 0.0476(2) Uani 1 4 d S T P . .
Cu2 Cu 0.13616(2) 0.0000 0.13616(2) 0.0442(2) Uani 1 4 d S T P . .
N1 N 0.12687(6) 0.12687(6) 0.27510(9) 0.0620(10) Uani 1 2 d S T P . .
H1A H 0.1487 0.1234 0.2728 0.074 Uiso 0.5 1 d R U P . .
N2 N 0.26240(6) 0.09198(9) 0.26240(6) 0.0707(11) Uani 1 2 d S T P . .
H2 H 0.2482 0.0987 0.2482 0.085 Uiso 1 2 calc R U P . .
N3 N 0.21817(7) 0.0000 0.21817(7) 0.0468(12) Uani 1 4 d S T P . .
O1 O 0.11648(4) 0.03355(4) 0.16290(4) 0.0484(5) Uani 1 1 d . . . . .
O2 O 0.15431(5) 0.03338(5) 0.20086(4) 0.0535(5) Uani 1 1 d . . . . .
O3 O 0.10151(6) 0.10151(6) 0.32169(9) 0.0906(11) Uani 1 2 d S T P . .
O4 O 0.28871(5) 0.05266(8) 0.28871(5) 0.0772(10) Uani 1 2 d S T P . .
O1W O 0.09956(6) 0.0000 0.09956(6) 0.0692(13) Uani 1 4 d S T P . .
H1Y H 0.0818 -0.0141 0.1067 0.083 Uiso 0.25 1 d R U P . .
H1X H 0.0914 0.0220 0.0970 0.083 Uiso 0.25 1 d 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
C1 O1 1.243(3) . ?
C1 O2 1.272(3) . ?
C1 C3 1.475(4) . ?
C2 C3 1.382(3) 62 ?
C2 C3 1.382(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.402(4) . ?
C4 C5 1.387(3) . ?
C4 H4A 0.9500 . ?
C5 C4 1.387(3) 62 ?
C5 N1 1.513(5) . ?
C6 O3 1.230(5) . ?
C6 N1 1.428(6) . ?
C6 C8 1.513(6) 77 ?
C7 C8 1.348(6) . ?
C7 C12 1.399(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(7) . ?
C8 C6 1.513(6) 81 ?
C9 C10 1.398(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(7) . ?
C11 C16 1.416(6) . ?
C12 C13 1.397(6) . ?
C13 C14 1.420(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(6) . ?
C15 N2 1.577(6) . ?
C16 H16 0.9500 . ?
C17 O4 1.270(5) . ?
C17 N2 1.411(6) . ?
C17 C19 1.516(6) . ?
C18 C19 1.352(5) . ?
C18 C19 1.353(5) 51 ?
C18 H18 0.9500 . ?
C19 C20 1.420(5) . ?
C20 N3 1.346(4) . ?
C20 H20 0.9500 . ?
Cu1 O2 1.9558(18) . ?
Cu1 O2 1.9558(18) 51 ?
Cu1 O2 1.9558(18) 22 ?
Cu1 O2 1.9558(18) 72 ?
Cu1 N3 2.169(4) . ?
Cu1 Cu2 2.6414(9) . ?
Cu2 O1 1.9578(18) . ?
Cu2 O1 1.9580(18) 72 ?
Cu2 O1 1.9580(18) 51 ?
Cu2 O1 1.9580(18) 22 ?
Cu2 O1W 2.147(4) . ?
N1 H1A 0.9216 . ?
N2 H2 0.8800 . ?
N3 C20 1.347(4) 51 ?
O1W H1Y 0.9857 . ?
O1W H1X 0.9778 . ?

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 C1 O2 124.2(3) . . ?
O1 C1 C3 117.6(2) . . ?
O2 C1 C3 118.2(2) . . ?
C3 C2 C3 120.4(3) 62 . ?
C3 C2 H2A 119.8 62 . ?
C3 C2 H2A 119.8 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 C1 120.7(3) . . ?
C4 C3 C1 118.5(2) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C4 121.0(4) . 62 ?
C4 C5 N1 119.41(18) . . ?
C4 C5 N1 119.41(18) 62 . ?
O3 C6 N1 133.1(5) . . ?
O3 C6 C8 116.4(5) . 77 ?
N1 C6 C8 110.5(4) . 77 ?
C8 C7 C12 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C12 C7 H7 119.9 . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 C6 123.7(5) . 81 ?
C9 C8 C6 116.0(5) . 81 ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 C16 119.4(5) . . ?
C12 C11 C16 119.6(5) . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 C7 119.6(5) . . ?
C13 C12 C7 119.2(5) . . ?
C12 C13 C14 118.1(5) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C14 C15 N2 120.9(5) . . ?
C16 C15 N2 118.1(4) . . ?
C15 C16 C11 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
O4 C17 N2 113.6(4) . . ?
O4 C17 C19 111.5(4) . . ?
N2 C17 C19 134.9(4) . . ?
C19 C18 C19 118.6(5) . 51 ?
C19 C18 H18 120.7 . . ?
C19 C18 H18 120.7 51 . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 C17 116.4(4) . . ?
C20 C19 C17 122.2(4) . . ?
N3 C20 C19 118.0(4) . . ?
N3 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
O2 Cu1 O2 90.13(12) . 51 ?
O2 Cu1 O2 167.56(11) . 22 ?
O2 Cu1 O2 88.52(12) 51 22 ?
O2 Cu1 O2 88.53(12) . 72 ?
O2 Cu1 O2 167.56(11) 51 72 ?
O2 Cu1 O2 90.13(12) 22 72 ?
O2 Cu1 N3 96.22(6) . . ?
O2 Cu1 N3 96.22(6) 51 . ?
O2 Cu1 N3 96.22(6) 22 . ?
O2 Cu1 N3 96.22(6) 72 . ?
O2 Cu1 Cu2 83.78(6) . . ?
O2 Cu1 Cu2 83.78(6) 51 . ?
O2 Cu1 Cu2 83.78(6) 22 . ?
O2 Cu1 Cu2 83.78(6) 72 . ?
N3 Cu1 Cu2 180.00(11) . . ?
O1 Cu2 O1 88.13(11) . 72 ?
O1 Cu2 O1 90.59(11) . 51 ?
O1 Cu2 O1 167.85(11) 72 51 ?
O1 Cu2 O1 167.85(11) . 22 ?
O1 Cu2 O1 90.59(11) 72 22 ?
O1 Cu2 O1 88.12(11) 51 22 ?
O1 Cu2 O1W 96.07(5) . . ?
O1 Cu2 O1W 96.07(5) 72 . ?
O1 Cu2 O1W 96.07(5) 51 . ?
O1 Cu2 O1W 96.07(5) 22 . ?
O1 Cu2 Cu1 83.93(5) . . ?
O1 Cu2 Cu1 83.93(5) 72 . ?
O1 Cu2 Cu1 83.93(5) 51 . ?
O1 Cu2 Cu1 83.93(5) 22 . ?
O1W Cu2 Cu1 180.00(10) . . ?
C6 N1 C5 127.8(4) . . ?
C6 N1 H1A 105.2 . . ?
C5 N1 H1A 105.1 . . ?
C17 N2 C15 118.8(4) . . ?
C17 N2 H2 120.6 . . ?
C15 N2 H2 120.6 . . ?
C20 N3 C20 122.5(5) . 51 ?
C20 N3 Cu1 118.8(2) . . ?
C20 N3 Cu1 118.8(2) 51 . ?
C1 O1 Cu2 124.21(17) . . ?
C1 O2 Cu1 123.80(18) . . ?
Cu2 O1W H1Y 108.5 . . ?
Cu2 O1W H1X 108.6 . . ?
H1Y O1W H1X 109.2 . . ?

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
C3 C2 C3 C4 -0.4(6) 62 . . . ?
C3 C2 C3 C1 -171.0(2) 62 . . . ?
O1 C1 C3 C2 -2.6(5) . . . . ?
O2 C1 C3 C2 177.5(3) . . . . ?
O1 C1 C3 C4 -173.4(3) . . . . ?
O2 C1 C3 C4 6.8(4) . . . . ?
C2 C3 C4 C5 3.7(5) . . . . ?
C1 C3 C4 C5 174.5(3) . . . . ?
C3 C4 C5 C4 -7.1(7) . . . 62 ?
C3 C4 C5 N1 178.3(3) . . . . ?
C12 C7 C8 C9 0.000(2) . . . . ?
C12 C7 C8 C6 180.000(1) . . . 81 ?
C7 C8 C9 C10 0.000(1) . . . . ?
C6 C8 C9 C10 180.000(1) 81 . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C9 C10 C11 C12 0.000(1) . . . . ?
C9 C10 C11 C16 180.000(1) . . . . ?
C10 C11 C12 C13 180.000(1) . . . . ?
C16 C11 C12 C13 0.000(1) . . . . ?
C10 C11 C12 C7 0.000(1) . . . . ?
C16 C11 C12 C7 180.000(1) . . . . ?
C8 C7 C12 C11 0.000(1) . . . . ?
C8 C7 C12 C13 180.000(1) . . . . ?
C11 C12 C13 C14 0.000(1) . . . . ?
C7 C12 C13 C14 180.000(1) . . . . ?
C12 C13 C14 C15 0.000(1) . . . . ?
C13 C14 C15 C16 0.000(1) . . . . ?
C13 C14 C15 N2 180.000(1) . . . . ?
C14 C15 C16 C11 0.000(1) . . . . ?
N2 C15 C16 C11 180.000(0) . . . . ?
C10 C11 C16 C15 180.000(1) . . . . ?
C12 C11 C16 C15 0.000(1) . . . . ?
C19 C18 C19 C20 0.000(1) 51 . . . ?
C19 C18 C19 C17 180.000(0) 51 . . . ?
O4 C17 C19 C18 0.000(0) . . . . ?
N2 C17 C19 C18 180.000(0) . . . . ?
O4 C17 C19 C20 180.000(0) . . . . ?
N2 C17 C19 C20 0.000(1) . . . . ?
C18 C19 C20 N3 0.000(1) . . . . ?
C17 C19 C20 N3 180.000(0) . . . . ?
O3 C6 N1 C5 0.000(0) . . . . ?
C8 C6 N1 C5 180.000(0) 77 . . . ?
C4 C5 N1 C6 -92.7(4) . . . . ?
C4 C5 N1 C6 92.7(4) 62 . . . ?
O4 C17 N2 C15 0.000(0) . . . . ?
C19 C17 N2 C15 180.000(0) . . . . ?
C14 C15 N2 C17 180.000(1) . . . . ?
C16 C15 N2 C17 0.000(0) . . . . ?
C19 C20 N3 C20 0.000(1) . . . 51 ?
C19 C20 N3 Cu1 180.000(1) . . . . ?
O2 C1 O1 Cu2 -3.1(4) . . . . ?
C3 C1 O1 Cu2 177.13(18) . . . . ?
O1 C1 O2 Cu1 3.4(4) . . . . ?
C3 C1 O2 Cu1 -176.83(19) . . . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.050



_exptl_crystal_recrystallization_method 'solvothermal reaction'
_chemical_properties_physical    ', Moisture-sensitive'
_exptl_crystal_preparation       ', Gas adsorption properties'
