# Electronic Supplementary Material (ESI) for ChemComm.
# 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_CuNbO-1_sq
_database_code_depnum_ccdc_archive 'CCDC 1541609'
_audit_update_record             
;
2017-04-01 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CuNbO-1
_chemical_name_common            CuNbO-1
_chemical_melting_point          none
_chemical_formula_moiety         'C14 H6 Cu N4 O13 [+ solvent]'
_chemical_formula_sum            'C14 H6 Cu N4 O13'
_chemical_formula_weight         501.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0190 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.1510 1.9490 '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                   30.261(4)
_cell_length_b                   30.261(4)
_cell_length_c                   30.261(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27711(10)
_cell_formula_units_Z            12
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    20215
_cell_measurement_theta_min      2.087
_cell_measurement_theta_max      32.058

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.361
_exptl_crystal_F_000             3012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.911
_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      220(2)
_diffrn_radiation_wavelength     0.900
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20215
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         32.058
_diffrn_reflns_theta_full        32.058
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             2192
_reflns_number_gt                1666
_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       
;
PAL BL2D-SMDC (Shin et al., 2016a)
;
_computing_cell_refinement       
;
HKL3000SM (Otwinowski & Minor, 1997)
;
_computing_data_reduction        
;
HKL3000SM (Otwinowski & Minor, 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0046(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2192
_refine_ls_number_parameters     58
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2620
_refine_ls_wR_factor_gt          0.2517
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_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 0.5000 0.5000 0.04475(3) 0.1529(6) Uani 1 8 d DS T P . .
O1 O 0.5000 0.5000 0.1143(3) 0.227(2) Uani 1 8 d DS T P . .
H1 H 0.4816(6) 0.4816(6) 0.1254(8) 0.272 Uiso 0.5 2 d DS U P . .
O2 O 0.43548(8) 0.5000 0.03735(11) 0.1808(10) Uani 1 2 d S T P . .
C1 C 0.27538(15) 0.5000 0.0000 0.218(2) Uani 1 4 d S T P . .
C2 C 0.29972(15) 0.5000 0.03834(19) 0.2212(19) Uani 1 2 d S T P . .
C3 C 0.34449(16) 0.5000 0.03811(16) 0.2108(18) Uani 1 2 d S T P . .
H3 H 0.3596 0.5000 0.0652 0.253 Uiso 1 2 calc R U P . .
C4 C 0.36834(13) 0.5000 0.0000 0.1846(18) Uani 1 4 d S T P . .
C5 C 0.41755(13) 0.5000 0.0000 0.1735(17) Uani 1 4 d S T P . .
N1 N 0.27692(16) 0.5000 0.0808(3) 0.316(3) Uani 1 2 d S T P . .
O3 O 0.24156(16) 0.5000 0.0847(2) 0.525(5) Uani 1 2 d S T P . .
O4 O 0.29591(18) 0.5000 0.1114(2) 0.425(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.965(2) 62 ?
Cu1 O2 1.965(2) 61_665 ?
Cu1 O2 1.965(2) 2_665 ?
Cu1 O2 1.965(2) . ?
Cu1 O1 2.104(8) . ?
Cu1 Cu1 2.7084(17) 49_665 ?
O2 C5 1.254(3) . ?
C1 C2 1.374(6) 50 ?
C1 C2 1.374(6) . ?
C1 C1 1.536(9) 89_554 ?
C2 C3 1.355(7) . ?
C2 N1 1.459(7) . ?
C3 C4 1.361(5) . ?
C4 C3 1.361(5) 50 ?
C4 C5 1.489(6) . ?
C5 O2 1.254(3) 50 ?
N1 O4 1.089(7) . ?
N1 O3 1.076(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 166.92(19) 62 61_665 ?
O2 Cu1 O2 89.26(2) 62 2_665 ?
O2 Cu1 O2 89.26(2) 61_665 2_665 ?
O2 Cu1 O2 89.26(2) 62 . ?
O2 Cu1 O2 89.26(2) 61_665 . ?
O2 Cu1 O2 166.92(19) 2_665 . ?
O2 Cu1 O1 96.54(10) 62 . ?
O2 Cu1 O1 96.54(10) 61_665 . ?
O2 Cu1 O1 96.54(10) 2_665 . ?
O2 Cu1 O1 96.54(10) . . ?
O2 Cu1 Cu1 83.46(10) 62 49_665 ?
O2 Cu1 Cu1 83.46(10) 61_665 49_665 ?
O2 Cu1 Cu1 83.46(10) 2_665 49_665 ?
O2 Cu1 Cu1 83.46(10) . 49_665 ?
O1 Cu1 Cu1 180.0 . 49_665 ?
C5 O2 Cu1 122.2(3) . . ?
C2 C1 C2 115.2(5) 50 . ?
C2 C1 C1 122.4(3) 50 89_554 ?
C2 C1 C1 122.4(3) . 89_554 ?
C3 C2 C1 122.1(5) . . ?
C3 C2 N1 118.5(5) . . ?
C1 C2 N1 119.4(5) . . ?
C2 C3 C4 122.3(5) . . ?
C3 C4 C3 115.9(5) 50 . ?
C3 C4 C5 122.0(2) 50 . ?
C3 C4 C5 122.0(2) . . ?
O2 C5 O2 128.7(4) . 50 ?
O2 C5 C4 115.6(2) . . ?
O2 C5 C4 115.6(2) 50 . ?
O4 N1 O3 115.6(8) . . ?
O4 N1 C2 119.9(6) . . ?
O3 N1 C2 124.5(7) . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.028



_exptl_crystal_recrystallization_method 'solvothermal reaction in DMA'
_chemical_compound_source        
'copper nitrate, tetranitrobiphenyl dicarboxylic acid'
_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_cunbo2_sq
_database_code_depnum_ccdc_archive 'CCDC 1541610'
_audit_update_record             
;
2017-04-01 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_cunbo2_sq           
;
PROBLEM: Short Inter D...A Contact  O10    ..  N4AB    ..       2.32 Ang.  
RESPONSE: PROBLEM: Short Inter D...A Contact  O10    ..  N4AB    ..       2.30 Ang.  
RESPONSE: Both N4AB and N4CD are the N atoms in a disordered DMA molecule.
The diordered moieties are disconnected with PART instruction during SHELX-L
refinement inorder to attach H atoms using AFIX. Thus, the PART instruction
makes the N atoms be regarded as isolated ones, giving the bad contacts or
inappropriate H-bonding geometry.
;
#==============================================================================  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CuNbO-2
_chemical_name_common            CuNbO-2
_chemical_melting_point          none
_chemical_formula_moiety         
'C18 H15 Cu N2 O9, 1.5(C2 H4.50 N0.50 O0.50), N0.50, N0.50'
_chemical_formula_sum            'C22 H24 Cu N4 O10'
_chemical_formula_weight         567.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2830 1.5900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'

_cell_length_a                   45.724(7)
_cell_length_b                   45.724(7)
_cell_length_c                   10.778(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19514(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    22502
_cell_measurement_theta_min      1.737
_cell_measurement_theta_max      28.688

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_F_000             5274
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.742
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.964
_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      95(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22484
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         28.688
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7726
_reflns_number_gt                6708
_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       
;
PAL BL2D-SMDC (Shin et al., 2016a)
;
_computing_cell_refinement       
;
HKL3000SM (Otwinowski & Minor, 1997)
;
_computing_data_reduction        
;
HKL3000SM (Otwinowski & Minor, 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0101(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7726
_refine_ls_number_parameters     536
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.3247
_refine_ls_wR_factor_gt          0.3196
_refine_ls_goodness_of_fit_ref   1.510
_refine_ls_restrained_S_all      1.516
_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
Cu1 Cu 0.15472(2) 0.30946(2) 0.42079(4) 0.0482(4) Uani 1 1 d . . . . .
O1 O 0.11451(8) 0.28892(9) 0.3185(4) 0.0780(10) Uani 1 1 d . . . . .
O2 O 0.13462(8) 0.32928(9) 0.1706(3) 0.0740(10) Uani 1 1 d . . . . .
O3 O -0.11452(8) 0.17473(10) -0.3181(4) 0.0765(10) Uani 1 1 d . . . . .
O4 O -0.13464(8) 0.19458(9) -0.1707(3) 0.0744(10) Uani 1 1 d . . . . .
C1 C 0.01693(11) 0.25191(12) 0.0327(5) 0.0638(11) Uani 1 1 d . . . . .
C2 C 0.02208(13) 0.23912(14) 0.1397(5) 0.0799(15) Uani 1 1 d . . . . .
H2 H 0.0041 0.2187 0.1723 0.096 Uiso 0.5 1 calc R U P A 1
C3 C 0.05258(14) 0.25478(17) 0.2023(6) 0.098(2) Uani 1 1 d . . . . .
H3 H 0.0554 0.2454 0.2769 0.117 Uiso 1 1 calc R U . . .
C4 C 0.07861(11) 0.28396(12) 0.1549(5) 0.0658(12) Uani 1 1 d . . . . .
C5 C 0.07415(11) 0.29810(12) 0.0458(5) 0.0648(11) Uani 1 1 d . . . . .
H5 H 0.0919 0.3186 0.0130 0.078 Uiso 1 1 calc R U . . .
C6 C 0.04304(11) 0.28113(12) -0.0123(5) 0.0635(11) Uani 1 1 d . . . . .
H6 H 0.0398 0.2903 -0.0868 0.076 Uiso 0.5 1 calc R U P B 1
C7 C 0.11205(11) 0.30246(14) 0.2191(5) 0.0697(12) Uani 1 1 d . . . . .
C8 C -0.01692(11) 0.23490(12) -0.0309(5) 0.0638(11) Uani 1 1 d . . . . .
C9 C -0.02212(13) 0.21704(17) -0.1398(6) 0.0840(16) Uani 1 1 d . . . . .
H9 H -0.0040 0.2152 -0.1740 0.101 Uiso 0.5 1 calc R U P C 1
C10 C -0.05266(15) 0.20186(19) -0.2004(6) 0.094(2) Uani 1 1 d . . . . .
H10 H -0.0557 0.1891 -0.2736 0.113 Uiso 1 1 calc R U . . .
C11 C -0.07892(11) 0.20530(11) -0.1546(5) 0.0648(11) Uani 1 1 d . . . . .
C12 C -0.07417(11) 0.22396(12) -0.0461(5) 0.0636(11) Uani 1 1 d . . . . .
H12 H -0.0919 0.2268 -0.0135 0.076 Uiso 1 1 calc R U . . .
C13 C -0.04292(11) 0.23838(12) 0.0132(5) 0.0623(11) Uani 1 1 d . . . . .
H13 H -0.0397 0.2511 0.0868 0.075 Uiso 0.5 1 calc R U P D 1
C14 C -0.11183(12) 0.19050(12) -0.2196(5) 0.0676(12) Uani 1 1 d . . . . .
N1 N -0.0021(2) 0.2038(3) 0.1842(9) 0.081(2) Uani 0.5 1 d . . P E 2
O5 O -0.0275(2) 0.1890(3) 0.1367(13) 0.147(5) Uani 0.5 1 d . . P E 2
O6 O 0.0032(3) 0.1962(4) 0.2848(15) 0.179(6) Uani 0.5 1 d . U P E 2
N1' N 0.04145(19) 0.2943(2) -0.1341(8) 0.070(2) Uani 0.5 1 d . . P F 2
O5' O 0.01563(17) 0.2914(2) -0.1682(8) 0.086(2) Uani 0.5 1 d . . P F 2
O6' O 0.0680(2) 0.3075(2) -0.1948(7) 0.094(2) Uani 0.5 1 d . . P F 2
N2 N 0.0019(2) 0.2064(2) -0.1854(8) 0.079(2) Uani 0.5 1 d . . P G 2
O7 O 0.0275(2) 0.2165(3) -0.1361(12) 0.133(4) Uani 0.5 1 d . . P G 2
O8 O -0.0041(3) 0.1917(6) -0.2798(16) 0.239(11) Uani 0.5 1 d . . P G 2
N2' N -0.0417(2) 0.2525(2) 0.1347(8) 0.069(2) Uani 0.5 1 d . . P H 2
O7' O -0.01530(18) 0.2760(2) 0.1689(8) 0.089(2) Uani 0.5 1 d . . P H 2
O8' O -0.0674(2) 0.2395(2) 0.1965(7) 0.087(2) Uani 0.5 1 d . . P H 2
O9 O -0.03794(19) 0.26572(19) 0.3124(7) 0.084(2) Uani 0.5 1 d D . P I 3
N3 N 0.0052(4) 0.2843(3) 0.4513(17) 0.206(11) Uani 0.5 1 d D U P I 3
C15 C -0.0083(3) 0.2854(3) 0.3421(14) 0.164(9) Uani 0.5 1 d D U P I 3
C16 C 0.0153(4) 0.3193(3) 0.2777(16) 0.114(5) Uani 0.5 1 d D . P I 3
H16A H 0.0374 0.3302 0.3185 0.172 Uiso 0.5 1 calc R U P I 3
H16B H 0.0179 0.3152 0.1903 0.172 Uiso 0.5 1 calc R U P I 3
H16C H 0.0055 0.3340 0.2834 0.172 Uiso 0.5 1 calc R U P I 3
C17 C -0.0113(8) 0.2498(4) 0.5039(14) 0.38(3) Uani 0.5 1 d D . P I 3
H17A H -0.0007 0.2502 0.5833 0.577 Uiso 0.5 1 calc R U P I 3
H17B H -0.0353 0.2418 0.5172 0.577 Uiso 0.5 1 calc R U P I 3
H17C H -0.0088 0.2347 0.4462 0.577 Uiso 0.5 1 calc R U P I 3
C18 C 0.0410(4) 0.3058(7) 0.482(2) 0.30(3) Uani 0.5 1 d D . P I 3
H18A H 0.0452 0.3006 0.5661 0.446 Uiso 0.5 1 calc R U P I 3
H18B H 0.0548 0.3016 0.4228 0.446 Uiso 0.5 1 calc R U P I 3
H18C H 0.0471 0.3296 0.4774 0.446 Uiso 0.5 1 calc R U P I 3
O9' O 0.0382(2) 0.3037(2) 0.6864(8) 0.085(2) Uani 0.5 1 d D . P J 4
N3' N -0.0083(4) 0.2720(5) 0.5645(13) 0.170(8) Uani 0.5 1 d D U P J 4
C15' C 0.0087(4) 0.2940(4) 0.6537(15) 0.174(10) Uani 0.5 1 d D U P J 4
C16' C -0.0171(4) 0.3020(4) 0.7211(14) 0.115(5) Uani 0.5 1 d D . P J 4
H16D H -0.0386 0.2913 0.6759 0.172 Uiso 0.5 1 calc R U P J 4
H16E H -0.0209 0.2932 0.8060 0.172 Uiso 0.5 1 calc R U P J 4
H16F H -0.0079 0.3265 0.7233 0.172 Uiso 0.5 1 calc R U P J 4
C18' C -0.0412(4) 0.2645(5) 0.5178(18) 0.165(10) Uani 0.5 1 d D . P J 4
H18D H -0.0485 0.2474 0.4522 0.248 Uiso 0.5 1 calc R U P J 4
H18E H -0.0577 0.2560 0.5857 0.248 Uiso 0.5 1 calc R U P J 4
H18F H -0.0396 0.2852 0.4841 0.248 Uiso 0.5 1 calc R U P J 4
C17' C 0.0130(9) 0.2684(6) 0.467(3) 0.40(5) Uani 0.5 1 d D . P J 4
H17D H -0.0017 0.2517 0.4054 0.607 Uiso 0.5 1 calc R U P J 4
H17E H 0.0269 0.2902 0.4259 0.607 Uiso 0.5 1 calc R U P J 4
H17F H 0.0276 0.2610 0.5053 0.607 Uiso 0.5 1 calc R U P J 4
O10 O 0.13537(13) 0.27023(14) 0.5528(5) 0.1115(17) Uani 1 1 d D . . . .
N4AB N 0.1068(3) 0.2139(2) 0.6116(12) 0.095(3) Uani 0.5 1 d D . P . .
C19A C 0.1096(3) 0.2440(3) 0.583(2) 0.079(6) Uani 0.25 1 d D . P K 1
C20A C 0.0751(8) 0.2423(13) 0.599(8) 0.25(3) Uani 0.25 1 d D U P K 1
H20A H 0.0580 0.2193 0.6228 0.370 Uiso 0.25 1 calc R U P K 1
H20B H 0.0769 0.2582 0.6633 0.370 Uiso 0.25 1 calc R U P K 1
H20C H 0.0686 0.2482 0.5201 0.370 Uiso 0.25 1 calc R U P K 1
C21A C 0.1302(7) 0.2035(7) 0.560(3) 0.25(3) Uani 0.25 1 d D . P K 1
H21A H 0.1240 0.1810 0.5918 0.371 Uiso 0.25 1 calc R U P K 1
H21B H 0.1287 0.2028 0.4696 0.371 Uiso 0.25 1 calc R U P K 1
H21C H 0.1533 0.2197 0.5856 0.371 Uiso 0.25 1 calc R U P K 1
C22A C 0.0771(6) 0.1871(6) 0.677(3) 0.128(8) Uani 0.25 1 d D . P K 1
H22A H 0.0800 0.1674 0.6888 0.192 Uiso 0.25 1 calc R U P K 1
H22B H 0.0748 0.1955 0.7581 0.192 Uiso 0.25 1 calc R U P K 1
H22C H 0.0567 0.1806 0.6278 0.192 Uiso 0.25 1 calc R U P K 1
C19B C 0.1336(4) 0.2439(3) 0.584(2) 0.088(7) Uani 0.25 1 d D . P K 2
C20B C 0.1706(4) 0.2546(8) 0.612(3) 0.092(8) Uani 0.25 1 d D U P K 2
H20D H 0.1721 0.2349 0.6390 0.138 Uiso 0.25 1 calc R U P K 2
H20E H 0.1843 0.2642 0.5375 0.138 Uiso 0.25 1 calc R U P K 2
H20F H 0.1791 0.2716 0.6786 0.138 Uiso 0.25 1 calc R U P K 2
C21B C 0.0723(7) 0.2012(7) 0.559(3) 0.35(5) Uani 0.25 1 d D . P K 2
H21D H 0.0569 0.1787 0.5928 0.521 Uiso 0.25 1 calc R U P K 2
H21E H 0.0642 0.2167 0.5814 0.521 Uiso 0.25 1 calc R U P K 2
H21F H 0.0732 0.1998 0.4686 0.521 Uiso 0.25 1 calc R U P K 2
C22B C 0.1100(7) 0.1867(7) 0.681(4) 0.127(8) Uani 0.25 1 d D . P K 2
H22D H 0.0875 0.1668 0.6920 0.190 Uiso 0.25 1 calc R U P K 2
H22E H 0.1243 0.1804 0.6340 0.190 Uiso 0.25 1 calc R U P K 2
H22F H 0.1201 0.1953 0.7629 0.190 Uiso 0.25 1 calc R U P K 2
N4CD N 0.1319(5) 0.2645(8) 0.7711(11) 0.246(15) Uani 0.5 1 d D . P . .
C19C C 0.1243(5) 0.2684(7) 0.6566(17) 0.113(12) Uani 0.25 1 d D . P K 3
C20C C 0.0884(5) 0.2621(8) 0.631(2) 0.091(7) Uani 0.25 1 d D U P K 3
H20G H 0.0769 0.2602 0.7098 0.137 Uiso 0.25 1 calc R U P K 3
H20H H 0.0898 0.2810 0.5828 0.137 Uiso 0.25 1 calc R U P K 3
H20I H 0.0756 0.2411 0.5837 0.137 Uiso 0.25 1 calc R U P K 3
C21C C 0.1672(6) 0.2770(7) 0.811(3) 0.25(3) Uani 0.25 1 d D . P K 3
H21G H 0.1675 0.2717 0.8988 0.371 Uiso 0.25 1 calc R U P K 3
H21H H 0.1771 0.2662 0.7612 0.371 Uiso 0.25 1 calc R U P K 3
H21I H 0.1804 0.3015 0.7992 0.371 Uiso 0.25 1 calc R U P K 3
C22C C 0.1071(7) 0.2530(8) 0.874(3) 0.128(8) Uani 0.25 1 d D . P K 3
H22G H 0.1179 0.2518 0.9504 0.192 Uiso 0.25 1 calc R U P K 3
H22H H 0.0990 0.2690 0.8843 0.192 Uiso 0.25 1 calc R U P K 3
H22I H 0.0881 0.2306 0.8539 0.192 Uiso 0.25 1 calc R U P K 3
C19D C 0.1466(7) 0.2692(7) 0.661(2) 0.099(9) Uani 0.25 1 d D . P K 4
C20D C 0.1778(12) 0.2663(19) 0.629(6) 0.21(3) Uani 0.25 1 d D U P K 4
H20J H 0.1888 0.2653 0.7051 0.321 Uiso 0.25 1 calc R U P K 4
H20K H 0.1707 0.2457 0.5801 0.321 Uiso 0.25 1 calc R U P K 4
H20L H 0.1936 0.2860 0.5798 0.321 Uiso 0.25 1 calc R U P K 4
C21D C 0.1072(7) 0.2756(7) 0.802(3) 0.35(5) Uani 0.25 1 d D . P K 4
H21J H 0.0996 0.2695 0.8879 0.521 Uiso 0.25 1 calc R U P K 4
H21K H 0.1180 0.3002 0.7919 0.521 Uiso 0.25 1 calc R U P K 4
H21L H 0.0877 0.2645 0.7461 0.521 Uiso 0.25 1 calc R U P K 4
C22D C 0.1451(7) 0.2553(8) 0.886(3) 0.127(8) Uani 0.25 1 d D . P K 4
H22J H 0.1307 0.2529 0.9573 0.190 Uiso 0.25 1 calc R U P K 4
H22K H 0.1446 0.2339 0.8717 0.190 Uiso 0.25 1 calc R U P K 4
H22L H 0.1683 0.2731 0.9028 0.190 Uiso 0.25 1 calc R U P K 4


_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 1.939(3) 11 ?
Cu1 O1 1.936(3) . ?
Cu1 O4 1.939(3) 8 ?
Cu1 O2 1.941(3) 16 ?
Cu1 O10 2.106(4) . ?
Cu1 Cu1 2.6701(10) 16 ?
O1 C7 1.270(6) . ?
O2 C7 1.255(6) . ?
O2 Cu1 1.941(3) 16 ?
O3 C14 1.255(6) . ?
O3 Cu1 1.939(3) 12 ?
O4 C14 1.263(6) . ?
O4 Cu1 1.939(3) 6_454 ?
C1 C6 1.361(7) . ?
C1 C2 1.365(8) . ?
C1 C8 1.506(6) . ?
C2 C3 1.383(7) . ?
C2 N1 1.508(11) . ?
C3 C4 1.367(8) . ?
C4 C5 1.405(7) . ?
C4 C7 1.497(6) . ?
C5 C6 1.383(6) . ?
C6 N1' 1.460(10) . ?
C8 C13 1.361(7) . ?
C8 C9 1.381(7) . ?
C9 C10 1.375(7) . ?
C9 N2 1.489(11) . ?
C10 C11 1.378(8) . ?
C11 C12 1.399(7) . ?
C11 C14 1.482(6) . ?
C12 C13 1.394(6) . ?
C13 N2' 1.449(10) . ?
N1 O5 1.134(12) . ?
N1 O6 1.200(15) . ?
N1' O5' 1.179(10) . ?
N1' O6' 1.239(11) . ?
N2 O7 1.150(12) . ?
N2 O8 1.174(14) . ?
N2' O7' 1.205(11) . ?
N2' O8' 1.217(11) . ?
O9 C15 1.237(8) . ?
N3 C15 1.342(9) . ?
N3 C18 1.467(9) . ?
N3 C17 1.476(9) . ?
C15 C16 1.539(8) . ?
O9' C15' 1.244(13) . ?
N3' C15' 1.327(16) . ?
N3' C18' 1.459(15) . ?
N3' C17' 1.494(17) . ?
C15' C16' 1.575(14) . ?
O10 C19C 1.21(2) . ?
O10 C19B 1.215(10) . ?
O10 C19A 1.232(8) . ?
O10 C19D 1.29(2) . ?
N4AB C19B 1.338(17) . ?
N4AB C19A 1.351(13) . ?
N4AB C22A 1.476(16) . ?
N4AB C21A 1.479(16) . ?
N4AB C21B 1.49(3) . ?
N4AB C22B 1.52(3) . ?
C19A C20A 1.550(9) . ?
C19B C20B 1.538(9) . ?
N4CD C19D 1.32(2) . ?
N4CD C19C 1.319(16) . ?
N4CD C22C 1.477(17) . ?
N4CD C21C 1.481(17) . ?
N4CD C21D 1.49(3) . ?
N4CD C22D 1.53(3) . ?
C19C C20C 1.544(9) . ?
C19D C20D 1.539(9) . ?

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 O1 90.22(18) 11 . ?
O3 Cu1 O4 167.36(16) 11 8 ?
O1 Cu1 O4 88.78(17) . 8 ?
O3 Cu1 O2 88.34(17) 11 16 ?
O1 Cu1 O2 167.78(16) . 16 ?
O4 Cu1 O2 89.97(18) 8 16 ?
O3 Cu1 O10 94.41(19) 11 . ?
O1 Cu1 O10 94.5(2) . . ?
O4 Cu1 O10 98.23(19) 8 . ?
O2 Cu1 O10 97.70(19) 16 . ?
O3 Cu1 Cu1 83.63(11) 11 16 ?
O1 Cu1 Cu1 84.03(12) . 16 ?
O4 Cu1 Cu1 83.74(11) 8 16 ?
O2 Cu1 Cu1 83.76(11) 16 16 ?
O10 Cu1 Cu1 177.54(18) . 16 ?
C7 O1 Cu1 122.5(3) . . ?
C7 O2 Cu1 123.0(3) . 16 ?
C14 O3 Cu1 123.5(3) . 12 ?
C14 O4 Cu1 123.1(3) . 6_454 ?
C6 C1 C2 117.9(4) . . ?
C6 C1 C8 121.0(4) . . ?
C2 C1 C8 121.1(4) . . ?
C1 C2 C3 122.3(5) . . ?
C1 C2 N1 122.4(5) . . ?
C3 C2 N1 114.1(5) . . ?
C4 C3 C2 118.9(5) . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 C7 121.6(4) . . ?
C5 C4 C7 118.0(4) . . ?
C6 C5 C4 117.8(4) . . ?
C1 C6 C5 122.7(4) . . ?
C1 C6 N1' 121.7(5) . . ?
C5 C6 N1' 115.1(5) . . ?
O2 C7 O1 126.7(4) . . ?
O2 C7 C4 117.9(4) . . ?
O1 C7 C4 115.4(4) . . ?
C13 C8 C9 117.6(4) . . ?
C13 C8 C1 120.8(4) . . ?
C9 C8 C1 121.4(4) . . ?
C10 C9 C8 122.3(5) . . ?
C10 C9 N2 114.0(5) . . ?
C8 C9 N2 122.4(5) . . ?
C11 C10 C9 119.6(5) . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 C14 121.5(4) . . ?
C12 C11 C14 119.1(4) . . ?
C13 C12 C11 118.8(4) . . ?
C8 C13 C12 122.2(4) . . ?
C8 C13 N2' 121.7(5) . . ?
C12 C13 N2' 115.3(5) . . ?
O4 C14 O3 126.0(4) . . ?
O4 C14 C11 117.4(4) . . ?
O3 C14 C11 116.6(4) . . ?
O5 N1 O6 122.0(11) . . ?
O5 N1 C2 118.7(8) . . ?
O6 N1 C2 116.9(9) . . ?
O5' N1' O6' 124.9(9) . . ?
O5' N1' C6 119.2(7) . . ?
O6' N1' C6 115.9(8) . . ?
O7 N2 O8 122.0(10) . . ?
O7 N2 C9 119.0(8) . . ?
O8 N2 C9 118.2(8) . . ?
O7' N2' O8' 124.0(9) . . ?
O7' N2' C13 118.2(8) . . ?
O8' N2' C13 117.7(8) . . ?
C15 N3 C18 123.5(13) . . ?
C15 N3 C17 112.3(10) . . ?
C18 N3 C17 115.7(12) . . ?
O9 C15 N3 123.8(12) . . ?
O9 C15 C16 125.2(11) . . ?
N3 C15 C16 109.3(11) . . ?
C15' N3' C18' 124.7(16) . . ?
C15' N3' C17' 115.4(16) . . ?
C18' N3' C17' 112.6(18) . . ?
O9' C15' N3' 126.4(14) . . ?
O9' C15' C16' 126.3(14) . . ?
N3' C15' C16' 106.9(13) . . ?
C19C O10 Cu1 131.6(13) . . ?
C19B O10 Cu1 145.5(13) . . ?
C19A O10 Cu1 142.9(10) . . ?
C19D O10 Cu1 129.7(13) . . ?
C19A N4AB C22A 122.3(12) . . ?
C19A N4AB C21A 121.7(13) . . ?
C22A N4AB C21A 115.1(12) . . ?
C19B N4AB C21B 124.4(14) . . ?
C19B N4AB C22B 122.2(13) . . ?
C21B N4AB C22B 112.5(13) . . ?
O10 C19A N4AB 127.6(12) . . ?
O10 C19A C20A 122.1(19) . . ?
N4AB C19A C20A 110.2(18) . . ?
O10 C19B N4AB 130.5(14) . . ?
O10 C19B C20B 102.8(13) . . ?
N4AB C19B C20B 125.7(14) . . ?
C19C N4CD C22C 122.7(16) . . ?
C19C N4CD C21C 121.9(18) . . ?
C22C N4CD C21C 114.5(14) . . ?
C19D N4CD C21D 123.5(19) . . ?
C19D N4CD C22D 122.3(18) . . ?
C21D N4CD C22D 112.6(16) . . ?
O10 C19C N4CD 138.0(17) . . ?
O10 C19C C20C 102.4(13) . . ?
N4CD C19C C20C 118.0(17) . . ?
O10 C19D N4CD 130(2) . . ?
O10 C19D C20D 101(3) . . ?
N4CD C19D C20D 127(3) . . ?

_refine_diff_density_max         0.983
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.141



_exptl_crystal_recrystallization_method 'solvothermal reaction in DMA'
_chemical_compound_source        
'copper nitrate, dinitrobiphenyl dicarboxylic acid'
_chemical_properties_physical    ', Moisture-sensitive'
