# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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-2
_database_code_depnum_ccdc_archive 'CCDC 1450125'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        HHU-2
_chemical_name_common            HHU-2
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H7.67 Cu1.33 N3.67 O7.33 [+ solvent]'
_chemical_formula_sum            'C13 H7.67 Cu1.33 N3.67 O7.33 [+ solvent]'
_chemical_formula_weight         417.29

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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m '
_space_group_name_Hall           '-R 3 2"'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'

_cell_length_a                   18.672(3)
_cell_length_b                   18.672(3)
_cell_length_c                   35.448(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10703(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.88

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.240
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51927
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0093
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         26.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2852
_reflns_number_gt                1997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_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)+(0.06P)²+1.22P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2852
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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
C1 C 0.1516(2) 0.07580(12) 0.25751(10) 0.0623(10) Uani 1 2 d S T P . .
H1A H 0.115618 0.073630 0.237712 0.075 Uiso 0.5 1 d R U P . .
C2 C 0.1736(3) 0.0578(3) 0.32188(16) 0.0695(15) Uani 0.5 1 d . . P . .
H2A H 0.152281 0.040543 0.346924 0.083 Uiso 0.5 1 d R U P . .
C3 C 0.2600(3) 0.0957(4) 0.31689(15) 0.0693(15) Uani 0.5 1 d . . P . .
C4 C 0.2835(3) 0.1158(3) 0.27928(14) 0.0563(13) Uani 0.5 1 d . . P . .
H4A H 0.341553 0.139221 0.274511 0.068 Uiso 0.5 1 d R U P . .
C5 C 0.3042(3) 0.0964(3) 0.34909(13) 0.0563(13) Uani 0.5 1 d . . P . .
C6 C 0.3648(2) 0.18239(12) 0.40119(11) 0.0601(10) Uani 1 2 d S T P . .
C7 C 0.38145(16) 0.25580(15) 0.41991(7) 0.0536(6) Uani 1 1 d . . . . .
H7A H 0.365866 0.292504 0.408363 0.064 Uiso 1 1 d R U . . .
C8 C 0.42403(15) 0.27634(15) 0.45453(6) 0.0496(6) Uani 1 1 d . . . . .
C9 C 0.4437(2) 0.22183(11) 0.47073(9) 0.0512(8) Uani 1 2 d S T P . .
H9B H 0.474663 0.237433 0.493713 0.061 Uiso 1 2 d R U P . .
C10 C 0.44878(15) 0.35628(14) 0.47333(6) 0.0474(5) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.000000 0.30127(3) 0.0739(3) Uani 1 6 d S T P . .
Cu2 Cu 0.28735(2) 0.14367(2) 0.19726(2) 0.04080(15) Uani 1 2 d S T P . .
N1 N 0.2297(2) 0.11487(10) 0.25005(7) 0.0586(8) Uani 1 2 d S T P . .
N2 N 0.1211(3) 0.0511(11) 0.29196(11) 0.085(4) Uani 0.5 1 d . . P . .
N3 N 0.32197(19) 0.16099(10) 0.36619(8) 0.0572(7) Uani 1 2 d S T P . .
H3A H 0.308442 0.197090 0.355436 0.069 Uiso 0.5 1 d R U P . .
N4 N 0.2023(3) 0.10117(17) 0.50349(13) 0.0612(12) Uani 0.6667 2 d S T P . .
O1 O 0.48119(10) 0.36989(9) 0.50517(5) 0.0510(3) Uani 1 1 d . . . . .
O2 O 0.44141(10) 0.40825(9) 0.45308(4) 0.0510(3) Uani 1 1 d . . . . .
O3 O 0.3221(2) 0.0414(2) 0.35754(10) 0.0651(10) Uani 0.5 1 d . . P . .
O4 O 0.1499(3) 0.0294(3) 0.49365(14) 0.0547(13) Uani 0.3333 1 d . . P . .
O5 O 0.2294(3) 0.11468(13) 0.53629(13) 0.0764(11) Uani 0.6667 2 d S T P . .
O6 O 0.2284(3) 0.1583(3) 0.48041(14) 0.0606(13) Uani 0.3333 1 d . . P . .
O1W O 0.000000 0.000000 0.36478(12) 0.0667(12) Uani 1 6 d S T P . .
H1W2 H 0.008910 0.052310 0.373811 0.080 Uiso 0.1667 1 d R U P . .
H1W3 H 0.043400 -0.008910 0.373811 0.080 Uiso 0.1667 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 N1 1.291(5) . ?
C1 N2 1.329(6) . ?
C1 N2 1.329(6) 23 ?
C1 H1A 0.9584 . ?
C1 H1A 0.9583 23 ?
C2 C2 1.084(10) 23 ?
C2 N2 1.406(8) . ?
C2 C3 1.412(7) . ?
C2 N2 1.537(12) 23 ?
C2 C3 1.839(7) 23 ?
C2 H2A 0.9600 . ?
C3 C3 1.281(12) 23 ?
C3 C4 1.395(7) . ?
C3 C5 1.405(7) . ?
C3 C4 1.785(7) 23 ?
C4 C4 0.969(8) 23 ?
C4 N1 1.436(6) . ?
C4 H4A 0.9600 . ?
C5 N3 1.238(5) . ?
C5 O3 1.264(6) . ?
C5 H3A 0.336(5) 23 ?
C6 C7 1.411(3) 23 ?
C6 C7 1.411(3) . ?
C6 N3 1.421(4) . ?
C7 C8 1.407(3) . ?
C7 H7A 0.9598 . ?
C8 C9 1.369(3) . ?
C8 C10 1.482(3) . ?
C9 H9B 0.9566 . ?
C10 O1 1.246(3) . ?
C10 O2 1.268(3) . ?
Cu1 N2 1.994(5) 3 ?
Cu1 N2 1.994(5) 22 ?
Cu1 N2 1.994(5) 23 ?
Cu1 N2 1.994(5) 24 ?
Cu1 N2 1.994(5) 2 ?
Cu1 N2 1.994(5) . ?
Cu1 O1W 2.252(4) . ?
Cu2 O1 1.9646(15) 36_544 ?
Cu2 O1 1.9646(15) 15_554 ?
Cu2 O2 1.9856(15) 18 ?
Cu2 O2 1.9857(15) 33_545 ?
Cu2 N1 2.090(3) . ?
Cu2 Cu2 2.6296(7) 25 ?
N2 N2 0.35(4) 23 ?
N3 H3A 0.9131 . ?
N3 H3A 0.9130 23 ?
N4 O6 1.234(6) . ?
N4 O6 1.234(6) 23 ?
N4 O5 1.242(6) . ?
N4 O4 1.250(6) 23 ?
N4 O4 1.250(6) . ?
O4 O4 1.053(9) 6_556 ?
O4 O6 1.353(7) 23 ?
O4 O4 1.701(9) 23 ?
O6 O6 1.646(10) 23 ?
O1W H1W2 0.9600 . ?
O1W H1W3 0.9600 . ?

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
N1 C1 N2 123.5(4) . . ?
N1 C1 N2 123.5(4) . 23 ?
N2 C1 N2 15.3(18) . 23 ?
N1 C1 H1A 116.4 . . ?
N2 C1 H1A 119.3 . . ?
N2 C1 H1A 114.0 23 . ?
N1 C1 H1A 116.4(2) . 23 ?
N2 C1 H1A 114.0(4) . 23 ?
N2 C1 H1A 119.3(4) 23 23 ?
H1A C1 H1A 35.9 . 23 ?
C2 C2 N2 75.0(8) 23 . ?
C2 C2 C3 94.0(3) 23 . ?
N2 C2 C3 121.4(5) . . ?
C2 C2 N2 62.1(7) 23 23 ?
N2 C2 N2 12.9(15) . 23 ?
C3 C2 N2 119.5(5) . 23 ?
C2 C2 C3 50.0(2) 23 23 ?
N2 C2 C3 102.6(7) . 23 ?
C3 C2 C3 44.0(4) . 23 ?
N2 C2 C3 93.0(7) 23 23 ?
C2 C2 H2A 97.4 23 . ?
N2 C2 H2A 120.9 . . ?
C3 C2 H2A 117.5 . . ?
N2 C2 H2A 120.0 23 . ?
C3 C2 H2A 116.4 23 . ?
C3 C3 C4 83.6(3) 23 . ?
C3 C3 C5 106.5(3) 23 . ?
C4 C3 C5 132.1(5) . . ?
C3 C3 C2 86.0(3) 23 . ?
C4 C3 C2 112.4(5) . . ?
C5 C3 C2 114.9(5) . . ?
C3 C3 C4 50.9(2) 23 23 ?
C4 C3 C4 32.6(3) . 23 ?
C5 C3 C4 132.7(5) . 23 ?
C2 C3 C4 105.1(4) . 23 ?
C3 C3 C2 50.0(2) 23 23 ?
C4 C3 C2 103.1(4) . 23 ?
C5 C3 C2 119.4(4) . 23 ?
C2 C3 C2 36.0(4) . 23 ?
C4 C3 C2 80.1(3) 23 23 ?
C3 C3 H3A 95.8(2) 23 23 ?
C4 C3 H3A 134.5(5) . 23 ?
C5 C3 H3A 11.0(2) . 23 ?
C2 C3 H3A 112.9(4) . 23 ?
C4 C3 H3A 127.1(4) 23 23 ?
C2 C3 H3A 111.0(4) 23 23 ?
C4 C4 C3 96.4(3) 23 . ?
C4 C4 N1 70.29(18) 23 . ?
C3 C4 N1 124.2(5) . . ?
C4 C4 C3 50.9(2) 23 23 ?
C3 C4 C3 45.5(4) . 23 ?
N1 C4 C3 101.4(3) . 23 ?
C4 C4 H4A 96.3 23 . ?
C3 C4 H4A 115.0 . . ?
N1 C4 H4A 120.1 . . ?
C3 C4 H4A 114.1 23 . ?
N3 C5 O3 128.6(4) . . ?
N3 C5 C3 106.1(4) . . ?
O3 C5 C3 125.3(5) . . ?
N3 C5 H3A 12.7(6) . 23 ?
O3 C5 H3A 117.9(10) . 23 ?
C3 C5 H3A 116.4(10) . 23 ?
C7 C6 C7 119.0(3) 23 . ?
C7 C6 N3 120.26(15) 23 . ?
C7 C6 N3 120.26(15) . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 119.7 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 C10 119.7(2) . . ?
C7 C8 C10 121.0(2) . . ?
C8 C9 C8 122.7(3) . 23 ?
C8 C9 H9B 118.5 . . ?
C8 C9 H9B 118.7 23 . ?
O1 C10 O2 125.7(2) . . ?
O1 C10 C8 119.2(2) . . ?
O2 C10 C8 114.68(19) . . ?
N2 Cu1 N2 10.2(12) 3 22 ?
N2 Cu1 N2 127.0(11) 3 23 ?
N2 Cu1 N2 117.32(7) 22 23 ?
N2 Cu1 N2 107.5(12) 3 24 ?
N2 Cu1 N2 117.32(7) 22 24 ?
N2 Cu1 N2 117.32(7) 23 24 ?
N2 Cu1 N2 117.32(7) 3 2 ?
N2 Cu1 N2 127.0(11) 22 2 ?
N2 Cu1 N2 107.5(12) 23 2 ?
N2 Cu1 N2 10.2(12) 24 2 ?
N2 Cu1 N2 117.32(7) 3 . ?
N2 Cu1 N2 107.5(12) 22 . ?
N2 Cu1 N2 10.2(12) 23 . ?
N2 Cu1 N2 127.0(11) 24 . ?
N2 Cu1 N2 117.32(7) 2 . ?
N2 Cu1 O1W 99.52(12) 3 . ?
N2 Cu1 O1W 99.52(12) 22 . ?
N2 Cu1 O1W 99.52(12) 23 . ?
N2 Cu1 O1W 99.52(12) 24 . ?
N2 Cu1 O1W 99.52(12) 2 . ?
N2 Cu1 O1W 99.52(12) . . ?
O1 Cu2 O1 90.09(9) 36_544 15_554 ?
O1 Cu2 O2 168.61(7) 36_544 18 ?
O1 Cu2 O2 88.86(7) 15_554 18 ?
O1 Cu2 O2 88.85(7) 36_544 33_545 ?
O1 Cu2 O2 168.61(7) 15_554 33_545 ?
O2 Cu2 O2 89.95(9) 18 33_545 ?
O1 Cu2 N1 99.84(8) 36_544 . ?
O1 Cu2 N1 99.84(8) 15_554 . ?
O2 Cu2 N1 91.51(8) 18 . ?
O2 Cu2 N1 91.51(8) 33_545 . ?
O1 Cu2 Cu2 85.75(5) 36_544 25 ?
O1 Cu2 Cu2 85.75(5) 15_554 25 ?
O2 Cu2 Cu2 82.87(5) 18 25 ?
O2 Cu2 Cu2 82.87(5) 33_545 25 ?
N1 Cu2 Cu2 172.02(10) . 25 ?
C1 N1 C4 116.4(3) . 23 ?
C1 N1 C4 116.4(3) . . ?
C4 N1 C4 39.4(4) 23 . ?
C1 N1 Cu2 128.3(3) . . ?
C4 N1 Cu2 112.1(3) 23 . ?
C4 N1 Cu2 112.1(3) . . ?
N2 N2 C1 82.4(9) 23 . ?
N2 N2 C2 105.0(8) 23 . ?
C1 N2 C2 120.3(5) . . ?
N2 N2 C2 62.1(7) 23 23 ?
C1 N2 C2 111.5(8) . 23 ?
C2 N2 C2 42.9(4) . 23 ?
N2 N2 Cu1 84.9(6) 23 . ?
C1 N2 Cu1 120.3(4) . . ?
C2 N2 Cu1 119.4(4) . . ?
C2 N2 Cu1 112.7(7) 23 . ?
C5 N3 C5 114.4(5) 23 . ?
C5 N3 C6 122.7(2) 23 . ?
C5 N3 C6 122.7(2) . . ?
C5 N3 H3A 4.7 23 . ?
C5 N3 H3A 118.5 . . ?
C6 N3 H3A 118.8 . . ?
C5 N3 H3A 118.5(2) 23 23 ?
C5 N3 H3A 4.7(2) . 23 ?
C6 N3 H3A 118.756(4) . 23 ?
H3A N3 H3A 122.5 . 23 ?
O6 N4 O6 83.6(6) . 23 ?
O6 N4 O5 120.0(4) . . ?
O6 N4 O5 120.0(4) 23 . ?
O6 N4 O4 66.0(4) . 23 ?
O6 N4 O4 120.0(5) 23 23 ?
O5 N4 O4 120.0(4) . 23 ?
O6 N4 O4 120.0(5) . . ?
O6 N4 O4 66.0(4) 23 . ?
O5 N4 O4 120.0(4) . . ?
O4 N4 O4 85.7(6) 23 . ?
C10 O1 Cu2 121.90(14) . 8 ?
C10 O2 Cu2 123.69(15) . 32 ?
C5 O3 H3A 11.8(2) . 23 ?
O4 O4 N4 136.0(7) 6_556 . ?
O4 O4 O6 126.0(3) 6_556 23 ?
N4 O4 O6 56.4(3) . 23 ?
O4 O4 O4 141.5(3) 6_556 23 ?
N4 O4 O4 47.1(3) . 23 ?
O6 O4 O4 88.8(3) 23 23 ?
N4 O6 O4 57.6(4) . 23 ?
N4 O6 O6 48.2(3) . 23 ?
O4 O6 O6 91.2(3) 23 23 ?
Cu1 O1W H1W2 109.5 . . ?
Cu1 O1W H1W3 109.5 . . ?
H1W2 O1W H1W3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C2 C3 C3 0.004(0) 23 . . 23 ?
N2 C2 C3 C3 74.8(10) . . . 23 ?
N2 C2 C3 C3 60.0(8) 23 . . 23 ?
C2 C2 C3 C4 -81.4(4) 23 . . . ?
N2 C2 C3 C4 -6.6(12) . . . . ?
N2 C2 C3 C4 -21.3(10) 23 . . . ?
C3 C2 C3 C4 -81.4(4) 23 . . . ?
C2 C2 C3 C5 106.4(5) 23 . . . ?
N2 C2 C3 C5 -178.8(11) . . . . ?
N2 C2 C3 C5 166.4(9) 23 . . . ?
C3 C2 C3 C5 106.4(5) 23 . . . ?
C2 C2 C3 C4 -47.7(3) 23 . . 23 ?
N2 C2 C3 C4 27.1(11) . . . 23 ?
N2 C2 C3 C4 12.3(10) 23 . . 23 ?
C3 C2 C3 C4 -47.7(3) 23 . . 23 ?
N2 C2 C3 C2 74.8(10) . . . 23 ?
N2 C2 C3 C2 60.0(8) 23 . . 23 ?
C3 C2 C3 C2 -0.004(1) 23 . . 23 ?
C3 C3 C4 C4 -0.003(2) 23 . . 23 ?
C5 C3 C4 C4 -106.5(6) . . . 23 ?
C2 C3 C4 C4 83.0(4) . . . 23 ?
C2 C3 C4 C4 46.3(3) 23 . . 23 ?
C3 C3 C4 N1 -70.5(4) 23 . . . ?
C5 C3 C4 N1 -177.0(5) . . . . ?
C2 C3 C4 N1 12.5(7) . . . . ?
C4 C3 C4 N1 -70.5(4) 23 . . . ?
C2 C3 C4 N1 -24.2(6) 23 . . . ?
C5 C3 C4 C3 -106.5(6) . . . 23 ?
C2 C3 C4 C3 83.0(4) . . . 23 ?
C4 C3 C4 C3 0.003(4) 23 . . 23 ?
C2 C3 C4 C3 46.3(3) 23 . . 23 ?
C3 C3 C5 N3 3.8(4) 23 . . . ?
C4 C3 C5 N3 100.1(7) . . . . ?
C2 C3 C5 N3 -89.6(6) . . . . ?
C4 C3 C5 N3 55.4(7) 23 . . . ?
C2 C3 C5 N3 -49.2(6) 23 . . . ?
C3 C3 C5 O3 -175.2(5) 23 . . . ?
C4 C3 C5 O3 -78.8(9) . . . . ?
C2 C3 C5 O3 91.5(7) . . . . ?
C4 C3 C5 O3 -123.5(6) 23 . . . ?
C2 C3 C5 O3 131.9(5) 23 . . . ?
C7 C6 C7 C8 8.3(6) 23 . . . ?
N3 C6 C7 C8 -179.9(3) . . . . ?
C6 C7 C8 C9 -4.4(4) . . . . ?
C6 C7 C8 C10 174.8(3) . . . . ?
C7 C8 C9 C8 0.5(5) . . . 23 ?
C10 C8 C9 C8 -178.7(2) . . . 23 ?
C9 C8 C10 O1 -5.8(4) . . . . ?
C7 C8 C10 O1 175.0(2) . . . . ?
C9 C8 C10 O2 167.7(3) . . . . ?
C7 C8 C10 O2 -11.5(3) . . . . ?
N2 C1 N1 C4 -31.3(11) . . . 23 ?
N2 C1 N1 C4 -12.9(11) 23 . . 23 ?
N2 C1 N1 C4 12.9(11) . . . . ?
N2 C1 N1 C4 31.3(11) 23 . . . ?
N2 C1 N1 Cu2 170.8(11) . . . . ?
N2 C1 N1 Cu2 -170.8(11) 23 . . . ?
C4 C4 N1 C1 -100.24(17) 23 . . . ?
C3 C4 N1 C1 -16.0(5) . . . . ?
C3 C4 N1 C1 -59.3(3) 23 . . . ?
C3 C4 N1 C4 84.3(5) . . . 23 ?
C3 C4 N1 C4 41.0(3) 23 . . 23 ?
C4 C4 N1 Cu2 98.36(14) 23 . . . ?
C3 C4 N1 Cu2 -177.4(4) . . . . ?
C3 C4 N1 Cu2 139.3(2) 23 . . . ?
N1 C1 N2 N2 95.1(6) . . . 23 ?
N1 C1 N2 C2 -8(2) . . . . ?
N2 C1 N2 C2 -103.0(15) 23 . . . ?
N1 C1 N2 C2 39.2(16) . . . 23 ?
N2 C1 N2 C2 -55.9(10) 23 . . 23 ?
N1 C1 N2 Cu1 174.6(6) . . . . ?
N2 C1 N2 Cu1 79.5(12) 23 . . . ?
C2 C2 N2 N2 -0.011(12) 23 . . 23 ?
C3 C2 N2 N2 -85.5(7) . . . 23 ?
C3 C2 N2 N2 -42.1(3) 23 . . 23 ?
C2 C2 N2 C1 89.8(15) 23 . . . ?
C3 C2 N2 C1 4(2) . . . . ?
N2 C2 N2 C1 89.8(15) 23 . . . ?
C3 C2 N2 C1 47.8(17) 23 . . . ?
C3 C2 N2 C2 -85.5(7) . . . 23 ?
N2 C2 N2 C2 0.011(15) 23 . . 23 ?
C3 C2 N2 C2 -42.0(4) 23 . . 23 ?
C2 C2 N2 Cu1 -92.6(12) 23 . . . ?
C3 C2 N2 Cu1 -178.1(7) . . . . ?
N2 C2 N2 Cu1 -92.6(12) 23 . . . ?
C3 C2 N2 Cu1 -134.7(10) 23 . . . ?
O3 C5 N3 C5 172.2(3) . . . 23 ?
C3 C5 N3 C5 -6.6(8) . . . 23 ?
O3 C5 N3 C6 -3.3(9) . . . . ?
C3 C5 N3 C6 177.8(4) . . . . ?
C7 C6 N3 C5 178.3(4) 23 . . 23 ?
C7 C6 N3 C5 6.6(7) . . . 23 ?
C7 C6 N3 C5 -6.6(7) 23 . . . ?
C7 C6 N3 C5 -178.3(4) . . . . ?
O2 C10 O1 Cu2 2.8(3) . . . 8 ?
C8 C10 O1 Cu2 175.59(16) . . . 8 ?
O1 C10 O2 Cu2 -2.6(3) . . . 32 ?
C8 C10 O2 Cu2 -175.60(15) . . . 32 ?
O6 N4 O4 O4 175.8(5) . . . 6_556 ?
O6 N4 O4 O4 109.2(6) 23 . . 6_556 ?
O5 N4 O4 O4 -2.8(8) . . . 6_556 ?
O4 N4 O4 O4 -125.2(3) 23 . . 6_556 ?
O6 N4 O4 O6 66.6(6) . . . 23 ?
O5 N4 O4 O6 -112.0(5) . . . 23 ?
O4 N4 O4 O6 125.6(4) 23 . . 23 ?
O6 N4 O4 O4 -59.0(4) . . . 23 ?
O6 N4 O4 O4 -125.6(4) 23 . . 23 ?
O5 N4 O4 O4 122.4(6) . . . 23 ?
O6 N4 O6 O4 126.9(5) 23 . . 23 ?
O5 N4 O6 O4 -112.0(4) . . . 23 ?
O4 N4 O6 O4 69.4(6) . . . 23 ?
O5 N4 O6 O6 121.1(7) . . . 23 ?
O4 N4 O6 O6 -126.9(5) 23 . . 23 ?
O4 N4 O6 O6 -57.5(4) . . . 23 ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.046




_exptl_crystal_recrystallization_method 'Solvothermal reaction'
_chemical_properties_physical    ', Moisture-sensitive'
_exptl_crystal_preparation       ', Gas adsorption'
