# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1950788'
loop_
_audit_author_name
_audit_author_address
'Catiucia Matos'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-05-07 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            'C4 H8 N4 O3'
_chemical_formula_weight         160.14

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   5.0341(7)
_cell_length_b                   5.0341(7)
_cell_length_c                   27.005(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     684.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6796
_cell_measurement_theta_min      5.052
_cell_measurement_theta_max      27.511

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.133
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_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  'Bruker KAPPA CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6726
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         5.052
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             1457
_reflns_number_gt                1186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.843
_reflns_Friedel_fraction_full    0.879

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0210P)²+0.0942P] 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       0.029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.2(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1457
_refine_ls_number_parameters     125
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_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
O3 O -0.4080(4) 0.6100(4) 0.11725(7) 0.0482(6) Uani 1 1 d D . . . .
H4W H -0.522(5) 0.523(6) 0.1396(9) 0.067(11) Uiso 1 1 d D . . . .
H3W H -0.508(6) 0.748(5) 0.1028(13) 0.091(13) Uiso 1 1 d D . . . .
H3 H -0.153(7) 0.448(7) 0.0818(12) 0.055(10) Uiso 1 1 d . . . . .
H6 H 0.025(6) 0.642(6) -0.0031(10) 0.032(8) Uiso 1 1 d . . . . .
H1 H 0.468(7) 0.117(6) 0.0196(12) 0.056(10) Uiso 1 1 d . . . . .
H5 H 0.273(6) 0.500(7) -0.0292(11) 0.077(11) Uiso 1 1 d D . . . .
O1 O 0.2517(4) 0.4434(4) 0.18751(7) 0.0503(6) Uani 1 1 d . . . . .
N2 N 0.2863(5) 0.0342(4) 0.08538(8) 0.0369(6) Uani 1 1 d . . . . .
O2 O -0.0519(4) 0.2672(4) 0.23674(7) 0.0479(5) Uani 1 1 d . . . . .
N3 N -0.0015(4) 0.3572(4) 0.07611(8) 0.0309(5) Uani 1 1 d . . . . .
N4 N 0.1366(5) 0.5238(5) -0.00282(9) 0.0436(7) Uani 1 1 d D . . . .
N1 N 0.3263(5) 0.1642(4) 0.04075(8) 0.0367(5) Uani 1 1 d . . . . .
C3 C -0.0240(5) 0.0947(5) 0.15540(9) 0.0338(6) Uani 1 1 d . . . . .
H3A H 0.0264 -0.0847 0.1645 0.041 Uiso 1 1 calc R U . . .
H3B H -0.2163 0.1004 0.1533 0.041 Uiso 1 1 calc R U . . .
C1 C 0.1523(5) 0.3598(5) 0.03534(10) 0.0318(6) Uani 1 1 d . . . . .
C4 C 0.0668(5) 0.2846(5) 0.19608(10) 0.0348(6) Uani 1 1 d . . . . .
C2 C 0.0884(5) 0.1555(5) 0.10568(10) 0.0297(6) Uani 1 1 d . . . . .


_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
O1 C4 1.249(3) . ?
N2 C2 1.291(3) . ?
N2 N1 1.386(3) . ?
O2 C4 1.253(3) . ?
N3 C1 1.346(3) . ?
N3 C2 1.369(3) . ?
N4 C1 1.323(4) . ?
N1 C1 1.326(3) . ?
C3 C2 1.489(4) . ?
C3 C4 1.526(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
C2 N2 N1 104.9(2) . . ?
C1 N3 C2 107.1(2) . . ?
C1 N1 N2 110.5(2) . . ?
C2 C3 C4 114.0(2) . . ?
N4 C1 N1 126.1(2) . . ?
N4 C1 N3 127.5(2) . . ?
N1 C1 N3 106.4(2) . . ?
O1 C4 O2 124.2(3) . . ?
O1 C4 C3 119.4(2) . . ?
O2 C4 C3 116.4(2) . . ?
N2 C2 N3 111.0(2) . . ?
N2 C2 C3 125.4(2) . . ?
N3 C2 C3 123.6(2) . . ?

_refine_diff_density_max         0.135
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_cumal1a
_database_code_depnum_ccdc_archive 'CCDC 1951031'
loop_
_audit_author_name
_audit_author_address
'Filipe Barra de Almeida'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;

_audit_creation_date             2018-09-12T23:31:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C12 H26 Cu3.50 N15 O21'
_chemical_formula_weight         938.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1571(3)
_cell_length_b                   11.6296(4)
_cell_length_c                   13.2772(3)
_cell_angle_alpha                109.6470(10)
_cell_angle_beta                 105.5020(10)
_cell_angle_gamma                102.9360(10)
_cell_volume                     1467.04(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    2.125
_exptl_crystal_F_000             945
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.213

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_process_details   '(Krause et al., 2015)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_number            17404
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.3487
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_measurement_method       'φ and ω scans'
_reflns_Friedel_coverage         0
_reflns_number_total             5320
_reflns_number_gt                4417
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_cell_measurement_reflns_used    7644
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.83

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+1.6809P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5320
_refine_ls_number_parameters     514
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.072

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.32039(4) 0.44159(4) 0.16354(3) 0.02868(11) Uani 1 1 d . . . . .
Cu2 Cu 0.04227(4) 0.43591(4) 0.22590(3) 0.03025(11) Uani 1 1 d . . . . .
Cu3 Cu 0.33476(4) 0.68338(4) 0.40186(3) 0.03538(12) Uani 1 1 d . . . . .
O5 O 0.4077(2) 0.3785(2) 0.0572(2) 0.0438(6) Uani 1 1 d . . . . .
O8 O 0.2321(2) 0.5642(2) 0.0674(2) 0.0394(5) Uani 1 1 d . . . . .
H8E H 0.2892 0.6009 0.0438 0.059 Uiso 1 1 d R U . . .
H8F H 0.2141 0.6251 0.1142 0.059 Uiso 1 1 d R U . . .
O1 O 0.4816(3) 1.0250(3) 0.6932(2) 0.0717(10) Uani 1 1 d . . . . .
O17 O 0.2767(3) 0.7887(3) 0.2675(2) 0.0555(7) Uani 1 1 d . . . . .
H17B H 0.213 0.8125 0.2766 0.083 Uiso 1 1 d R U . . .
H17A H 0.3421 0.8499 0.2819 0.083 Uiso 1 1 d R U . . .
O9 O -0.0041(3) 0.5635(3) 0.1368(2) 0.0494(6) Uani 1 1 d . . . . .
H9A H -0.0671 0.523 0.0737 0.074 Uiso 1 1 d R U . . .
H9B H -0.0124 0.6335 0.1776 0.074 Uiso 1 1 d R U . . .
N9 N 0.4833(2) 0.5872(2) 0.2646(2) 0.0289(6) Uani 1 1 d . . . . .
O7 O 0.2419(2) 0.5002(2) 0.28234(17) 0.0296(5) Uani 1 1 d . . . . .
H7B H 0.2616 0.4497 0.3226 0.044 Uiso 1 1 d R U . . .
O6 O 0.5619(2) 0.3440(2) -0.0098(2) 0.0443(6) Uani 1 1 d . . . . .
O3 O -0.1421(2) 0.3292(3) 0.1947(2) 0.0454(6) Uani 1 1 d . . . . .
O2 O 0.4259(3) 0.8556(3) 0.5290(2) 0.0620(8) Uani 1 1 d . . . . .
N7 N -0.0160(3) 0.1220(3) -0.0607(2) 0.0369(6) Uani 1 1 d . . . . .
H7A H -0.0632 0.0482 -0.1182 0.044 Uiso 1 1 calc R U . . .
O14 O 0.0905(3) 0.9077(3) 0.3292(3) 0.0775(10) Uani 1 1 d . . . . .
N1 N 0.0571(3) 0.5664(3) 0.3741(2) 0.0342(6) Uani 1 1 d . . . . .
N6 N 0.0404(3) 0.3008(3) 0.0897(2) 0.0316(6) Uani 1 1 d . . . . .
O13 O -0.0757(4) 0.9299(4) 0.3776(4) 0.1095(15) Uani 1 1 d . . . . .
N2 N 0.1757(3) 0.6730(3) 0.4370(2) 0.0346(6) Uani 1 1 d . . . . .
O12 O 0.9824(4) 0.1233(3) 0.2618(4) 0.0902(12) Uani 1 1 d . . . . .
N10 N 0.4948(3) 0.6868(3) 0.3652(2) 0.0344(6) Uani 1 1 d . . . . .
N8 N 0.1909(3) 0.1381(3) -0.0808(3) 0.0665(11) Uani 1 1 d . . . . .
H8A H 0.2743 0.1808 -0.0553 0.08 Uiso 1 1 calc R U . . .
H8B H 0.1561 0.065 -0.1408 0.08 Uiso 1 1 calc R U . . .
O15 O -0.0772(3) 0.7455(3) 0.2874(4) 0.0879(12) Uani 1 1 d . . . . .
N5 N 0.1536(3) 0.2948(3) 0.0648(2) 0.0311(6) Uani 1 1 d . . . . .
O10 O 1.1562(3) 0.1301(3) 0.2208(3) 0.0694(9) Uani 1 1 d . . . . .
N3 N 0.0411(3) 0.7038(3) 0.5254(2) 0.0438(7) Uani 1 1 d . . . . .
H3 H 0.0095 0.7387 0.5755 0.053 Uiso 1 1 calc R U . . .
N11 N 0.6852(3) 0.7224(3) 0.3444(2) 0.0374(7) Uani 1 1 d . . . . .
H18 H 0.7671 0.7578 0.3566 0.045 Uiso 1 1 calc R U . . .
N12 N 0.6718(3) 0.8766(3) 0.5081(3) 0.0649(11) Uani 1 1 d . . . . .
H12A H 0.6239 0.9001 0.5467 0.078 Uiso 1 1 calc R U . . .
H12B H 0.7537 0.9236 0.5321 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5981(3) 0.6112(3) 0.2548(3) 0.0311(7) Uani 1 1 d . . . . .
N13 N -0.0191(3) 0.8626(4) 0.3315(3) 0.0533(8) Uani 1 1 d . . . . .
C2 C 0.1640(3) 0.7530(4) 0.5270(3) 0.0397(8) Uani 1 1 d . . . . .
N14 N 1.0971(4) 0.1817(3) 0.2809(3) 0.0520(8) Uani 1 1 d . . . . .
C3 C 0.3995(4) 0.9210(4) 0.6131(3) 0.0525(10) Uani 1 1 d . . . . .
N4 N -0.1473(3) 0.5120(3) 0.3996(3) 0.0494(8) Uani 1 1 d . . . . .
H4B H -0.1816 0.4401 0.3383 0.059 Uiso 1 1 calc R U . . .
H4A H -0.1929 0.534 0.441 0.059 Uiso 1 1 calc R U . . .
C6 C -0.0591(3) 0.1963(3) 0.0132(3) 0.0331(7) Uani 1 1 d . . . . .
C11 C 0.5267(3) 0.4099(3) 0.0647(3) 0.0324(7) Uani 1 1 d . . . . .
C9 C 0.6191(3) 0.7677(3) 0.4115(3) 0.0388(8) Uani 1 1 d . . . . .
C8 C -0.1982(3) 0.1614(4) 0.0042(3) 0.0453(9) Uani 1 1 d . . . . .
H8C H -0.2357 0.0674 -0.0259 0.054 Uiso 1 1 calc R U . . .
H8D H -0.2467 0.1869 -0.052 0.054 Uiso 1 1 calc R U . . .
C1 C -0.0231(3) 0.5895(4) 0.4304(3) 0.0396(8) Uani 1 1 d . . . . .
C5 C 0.1159(3) 0.1850(3) -0.0276(3) 0.0359(7) Uani 1 1 d . . . . .
C12 C 0.6342(3) 0.5298(3) 0.1621(3) 0.0364(8) Uani 1 1 d . . . . .
H12C H 0.7039 0.503 0.1981 0.044 Uiso 1 1 calc R U . . .
H12D H 0.6715 0.5847 0.1291 0.044 Uiso 1 1 calc R U . . .
C7 C -0.2225(3) 0.2202(3) 0.1142(3) 0.0373(8) Uani 1 1 d . . . . .
C4 C 0.2654(4) 0.8783(4) 0.6198(3) 0.0521(10) Uani 1 1 d . . . . .
H4C H 0.2785 0.8724 0.6929 0.062 Uiso 1 1 calc R U . . .
H4D H 0.2284 0.9466 0.6216 0.062 Uiso 1 1 calc R U . . .
Cu4 Cu -0.5 0 0 0.03298(14) Uani 1 2 d S . P . .
O4 O -0.3260(3) 0.1604(3) 0.1189(2) 0.0524(7) Uani 1 1 d . . . . .
O16 O -0.4620(2) -0.0865(2) 0.1016(2) 0.0399(6) Uani 1 1 d . . . . .
H16A H -0.3776 -0.0625 0.1369 0.06 Uiso 1 1 d R U . . .
H16B H -0.4926 -0.1695 0.0617 0.06 Uiso 1 1 d R U . . .
O11 O 1.1504(3) 0.2946(3) 0.3567(3) 0.0704(9) Uani 1 1 d . . . . .
O20A O -0.5847(5) 0.3513(6) 0.3196(7) 0.0613(18) Uani 0.534(5) 1 d . . P A 1
O19A O -0.4047(5) 0.3266(6) 0.3036(5) 0.0646(19) Uani 0.534(5) 1 d . . P A 1
N15A N -0.4634(6) 0.3781(5) 0.3659(5) 0.0428(16) Uani 0.534(5) 1 d . . P A 1
O21A O -0.3750(18) 0.4653(17) 0.472(2) 0.051(3) Uani 0.534(5) 1 d . . P A 1
O18A O -0.6038(12) 0.1380(10) 0.1009(9) 0.059(3) Uani 0.534(5) 1 d . . P A 1
H18D H -0.6223 0.1977 0.0915 0.071 Uiso 0.534(5) 1 d R U P A 1
H18C H -0.5191 0.1582 0.1353 0.071 Uiso 0.534(5) 1 d R U P A 1
O19 O -0.5740(14) 0.1080(12) 0.1139(11) 0.055(3) Uani 0.466(5) 1 d D U P A 2
N15 N -0.5536(8) 0.2121(7) 0.2044(7) 0.056(2) Uani 0.466(5) 1 d D U P A 2
O21 O -0.5683(9) 0.3171(7) 0.2488(7) 0.077(3) Uani 0.466(5) 1 d D U P A 2
O20 O -0.4981(14) 0.1725(12) 0.2695(8) 0.151(5) Uani 0.466(5) 1 d D U P A 2
O18 O -0.404(2) 0.439(2) 0.476(2) 0.055(4) Uani 0.466(5) 1 d . . P A 2
H18B H -0.4772 0.3807 0.4535 0.066 Uiso 0.466(5) 1 d R U P A 2
H18A H -0.4086 0.5095 0.4743 0.066 Uiso 0.466(5) 1 d R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.958(2) . . yes
Cu1 O7 2.001(2) . . yes
Cu1 O8 2.411(2) . . yes
Cu1 N5 1.966(3) . . yes
Cu1 N9 1.940(3) . . yes
Cu2 O3 2.000(3) . . yes
Cu2 O7 2.017(2) . . yes
Cu2 O9 2.251(3) . . yes
Cu2 N1 1.977(3) . . yes
Cu2 N6 1.948(3) . . yes
Cu3 O2 1.947(3) . . yes
Cu3 O7 1.997(2) . . yes
Cu3 O17 2.512(3) . . yes
Cu3 N2 1.941(3) . . yes
Cu3 N10 1.968(3) . . yes
Cu4 O4 2.122(3) . . yes
Cu4 O16 1.952(2) . . yes
Cu4 O18A 2.435(13) . . yes
Cu4 O19 2.098(15) . . yes
Cu4 O4 2.122(3) . 2_455 yes
Cu4 O16 1.952(2) . 2_455 yes
Cu4 O18A 2.435(13) . 2_455 yes
Cu4 O19 2.098(15) . 2_455 yes
O1 C3 1.246(5) . . yes
O2 C3 1.272(5) . . yes
O3 C7 1.273(5) . . yes
O4 C7 1.237(5) . . yes
O5 C11 1.263(4) . . yes
O6 C11 1.246(5) . . yes
O19 N15 1.309(16) . . yes
O20 N15 1.205(16) . . yes
O21 N15 1.234(13) . . yes
N1 N2 1.401(5) . . yes
N1 C1 1.327(5) . . yes
N2 C2 1.305(5) . . yes
N3 C2 1.354(5) . . yes
N3 C1 1.354(5) . . yes
N4 C1 1.338(5) . . yes
N5 C5 1.320(5) . . yes
N5 N6 1.399(5) . . yes
N6 C6 1.305(5) . . yes
N7 C5 1.360(5) . . yes
N7 C6 1.345(5) . . yes
O7 H7B 0.9400 . . no
O8 H8F 0.8700 . . no
N8 C5 1.326(5) . . yes
O8 H8E 0.8700 . . no
O9 H9A 0.8300 . . no
O9 H9B 0.8500 . . no
N9 C10 1.301(5) . . yes
N9 N10 1.394(4) . . yes
N10 C9 1.326(5) . . yes
N11 C10 1.348(5) . . yes
N11 C9 1.351(5) . . yes
N12 C9 1.329(5) . . yes
O16 H16A 0.8600 . . no
O16 H16B 0.8600 . . no
O17 H17B 0.8400 . . no
O17 H17A 0.8200 . . no
O18A H18D 0.8100 . . no
O18A H18C 0.8700 . . no
C2 C4 1.494(6) . . no
N3 H3 0.8600 . . no
C3 C4 1.504(7) . . no
N4 H4B 0.8600 . . no
N4 H4A 0.8600 . . no
C6 C8 1.476(5) . . no
N7 H7A 0.8600 . . no
C7 C8 1.515(5) . . no
N8 H8B 0.8600 . . no
N8 H8A 0.8600 . . no
C10 C12 1.491(5) . . no
O10 N14 1.251(6) . . yes
C11 C12 1.505(5) . . no
N11 H18 0.8600 . . no
O11 N14 1.238(5) . . yes
N12 H12A 0.8600 . . no
O12 N14 1.219(6) . . yes
N12 H12B 0.8600 . . no
C4 H4D 0.9700 . . no
C4 H4C 0.9700 . . no
C8 H8C 0.9700 . . no
C8 H8D 0.9700 . . no
C12 H12C 0.9700 . . no
C12 H12D 0.9700 . . no
O13 N13 1.221(6) . . yes
O14 N13 1.231(5) . . yes
O15 N13 1.218(6) . . yes
O19A N15A 1.266(9) . . yes
O18 H18A 0.8400 . . no
O18 H18B 0.8400 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O7 174.37(10) . . . yes
O5 Cu1 O8 94.32(9) . . . yes
O5 Cu1 N5 92.05(11) . . . yes
O5 Cu1 N9 89.48(12) . . . yes
O7 Cu1 O8 91.14(9) . . . yes
O7 Cu1 N5 89.55(11) . . . yes
O7 Cu1 N9 88.88(11) . . . yes
O8 Cu1 N5 87.51(11) . . . yes
O8 Cu1 N9 92.92(12) . . . yes
N5 Cu1 N9 178.38(12) . . . yes
O3 Cu2 O7 159.67(12) . . . yes
O3 Cu2 O9 99.49(13) . . . yes
O3 Cu2 N1 92.35(13) . . . yes
O3 Cu2 N6 89.37(13) . . . yes
O7 Cu2 O9 100.81(11) . . . yes
O7 Cu2 N1 88.39(12) . . . yes
O7 Cu2 N6 87.93(12) . . . yes
O9 Cu2 N1 91.19(12) . . . yes
O9 Cu2 N6 94.39(12) . . . yes
N1 Cu2 N6 173.81(14) . . . yes
O2 Cu3 O7 174.72(11) . . . yes
O2 Cu3 O17 89.09(11) . . . yes
O2 Cu3 N2 90.11(13) . . . yes
O2 Cu3 N10 91.56(13) . . . yes
O7 Cu3 O17 96.01(9) . . . yes
O7 Cu3 N2 88.12(11) . . . yes
O7 Cu3 N10 90.09(11) . . . yes
O17 Cu3 N2 94.61(12) . . . yes
O17 Cu3 N10 86.89(12) . . . yes
N2 Cu3 N10 177.78(15) . . . yes
O4 Cu4 O16 87.99(11) . . . yes
O4 Cu4 O18A 81.7(3) . . . yes
O4 Cu4 O19 78.7(4) . . . yes
O4 Cu4 O4 180.00 . . 2_455 yes
O4 Cu4 O16 92.01(11) . . 2_455 yes
O4 Cu4 O18A 98.3(3) . . 2_455 yes
O4 Cu4 O19 101.3(4) . . 2_455 yes
O16 Cu4 O18A 98.7(3) . . . yes
O16 Cu4 O19 87.4(4) . . . yes
O4 Cu4 O16 92.01(11) 2_455 . . yes
O16 Cu4 O16 180.00 . . 2_455 yes
O16 Cu4 O18A 81.3(3) . . 2_455 yes
O16 Cu4 O19 92.7(4) . . 2_455 yes
O4 Cu4 O18A 98.3(3) 2_455 . . yes
O16 Cu4 O18A 81.3(3) 2_455 . . yes
O18A Cu4 O18A 180.00 . . 2_455 yes
O4 Cu4 O19 101.3(4) 2_455 . . yes
O16 Cu4 O19 92.7(4) 2_455 . . yes
O19 Cu4 O19 180.00 . . 2_455 yes
O4 Cu4 O16 87.99(11) 2_455 . 2_455 yes
O4 Cu4 O18A 81.7(3) 2_455 . 2_455 yes
O4 Cu4 O19 78.7(4) 2_455 . 2_455 yes
O16 Cu4 O18A 98.7(3) 2_455 . 2_455 yes
O16 Cu4 O19 87.4(4) 2_455 . 2_455 yes
Cu3 O2 C3 133.8(3) . . . yes
Cu2 O3 C7 132.5(2) . . . yes
Cu4 O4 C7 135.5(2) . . . yes
Cu1 O5 C11 133.4(2) . . . yes
Cu1 O7 Cu2 116.24(10) . . . yes
Cu1 O7 Cu3 115.95(12) . . . yes
Cu2 O7 Cu3 116.01(11) . . . yes
Cu4 O19 N15 149.2(12) . . . yes
Cu1 O21 N15 131.6(7) 1_455 . . yes
Cu2 N1 C1 136.5(3) . . . yes
N2 N1 C1 105.9(3) . . . yes
Cu2 N1 N2 117.3(2) . . . yes
N1 N2 C2 108.7(3) . . . yes
Cu3 N2 N1 123.7(2) . . . yes
Cu3 N2 C2 127.1(3) . . . yes
C1 N3 C2 107.5(3) . . . yes
N6 N5 C5 106.5(3) . . . yes
Cu1 N5 C5 135.6(3) . . . yes
Cu1 N5 N6 117.9(2) . . . yes
Cu2 N6 N5 123.8(2) . . . yes
Cu2 N6 C6 127.7(3) . . . yes
N5 N6 C6 108.2(3) . . . yes
C5 N7 C6 107.4(3) . . . yes
Cu2 O7 H7B 101.00 . . . no
Cu3 O7 H7B 104.00 . . . no
Cu1 O7 H7B 100.00 . . . no
H8E O8 H8F 108.00 . . . no
Cu1 O8 H8F 110.00 . . . no
Cu1 O8 H8E 111.00 . . . no
Cu2 O9 H9B 116.00 . . . no
Cu1 N9 C10 128.8(2) . . . yes
Cu2 O9 H9A 113.00 . . . no
N10 N9 C10 107.8(3) . . . yes
Cu1 N9 N10 123.4(3) . . . yes
H9A O9 H9B 111.00 . . . no
Cu3 N10 C9 135.4(2) . . . yes
N9 N10 C9 106.5(3) . . . yes
Cu3 N10 N9 118.0(2) . . . yes
C9 N11 C10 106.9(3) . . . yes
O20 N15 O21 116.5(9) . . . yes
O19 N15 O21 151.2(11) . . . yes
O19 N15 O20 92.2(11) . . . yes
Cu4 O16 H16A 110.00 . . . no
H16A O16 H16B 109.00 . . . no
Cu4 O16 H16B 110.00 . . . no
Cu3 O17 H17A 109.00 . . . no
H17A O17 H17B 112.00 . . . no
Cu3 O17 H17B 107.00 . . . no
Cu4 O18A H18D 129.00 . . . no
H18C O18A H18D 112.00 . . . no
Cu4 O18A H18C 64.00 . . . no
N1 C1 N3 109.2(3) . . . yes
N1 C1 N4 125.8(4) . . . yes
N3 C1 N4 125.0(3) . . . yes
N3 C2 C4 123.4(3) . . . yes
N2 C2 C4 128.0(4) . . . yes
N2 C2 N3 108.6(3) . . . yes
O1 C3 O2 122.2(4) . . . yes
C1 N3 H3 126.00 . . . no
C2 N3 H3 126.00 . . . no
O1 C3 C4 116.2(4) . . . yes
O2 C3 C4 121.6(4) . . . yes
C2 C4 C3 118.3(3) . . . no
H4A N4 H4B 120.00 . . . no
C1 N4 H4A 120.00 . . . no
C1 N4 H4B 120.00 . . . no
N5 C5 N7 108.9(3) . . . yes
N5 C5 N8 127.5(4) . . . yes
N7 C5 N8 123.6(3) . . . yes
N6 C6 N7 109.0(3) . . . yes
N7 C6 C8 123.5(3) . . . yes
N6 C6 C8 127.4(3) . . . yes
C6 N7 H7A 126.00 . . . no
C5 N7 H7A 126.00 . . . no
O3 C7 O4 122.5(3) . . . yes
O4 C7 C8 116.8(3) . . . yes
O3 C7 C8 120.7(3) . . . yes
C5 N8 H8B 120.00 . . . no
H8A N8 H8B 120.00 . . . no
C5 N8 H8A 120.00 . . . no
C6 C8 C7 116.7(3) . . . no
N10 C9 N11 109.2(3) . . . yes
N10 C9 N12 126.1(3) . . . yes
N11 C9 N12 124.7(3) . . . yes
N9 C10 N11 109.7(3) . . . yes
N9 C10 C12 127.0(3) . . . yes
N11 C10 C12 123.3(3) . . . yes
O5 C11 O6 121.7(3) . . . yes
O5 C11 C12 122.5(3) . . . yes
O6 C11 C12 115.8(3) . . . yes
C9 N11 H18 127.00 . . . no
C10 N11 H18 127.00 . . . no
C10 C12 C11 118.1(3) . . . no
C9 N12 H12A 120.00 . . . no
C9 N12 H12B 120.00 . . . no
H12A N12 H12B 120.00 . . . no
C2 C4 H4C 108.00 . . . no
C2 C4 H4D 108.00 . . . no
C3 C4 H4C 108.00 . . . no
C3 C4 H4D 108.00 . . . no
H4C C4 H4D 107.00 . . . no
C6 C8 H8C 108.00 . . . no
C6 C8 H8D 108.00 . . . no
C7 C8 H8C 108.00 . . . no
C7 C8 H8D 108.00 . . . no
H8C C8 H8D 107.00 . . . no
C10 C12 H12C 108.00 . . . no
C10 C12 H12D 108.00 . . . no
C11 C12 H12C 108.00 . . . no
C11 C12 H12D 108.00 . . . no
H12C C12 H12D 107.00 . . . no
O10 N14 O11 121.4(4) . . . yes
O10 N14 O12 120.2(4) . . . yes
O11 N14 O12 118.3(4) . . . yes
O13 N13 O14 123.3(4) . . . yes
O13 N13 O15 116.0(4) . . . yes
O14 N13 O15 120.7(4) . . . yes
H18A O18 H18B 115.00 . . . no

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
O8 Cu1 O5 C11 103.4(3) . . . . no
N5 Cu1 O5 C11 -169.0(3) . . . . no
N9 Cu1 O5 C11 10.5(3) . . . . no
O8 Cu1 O7 Cu2 66.27(13) . . . . no
O8 Cu1 O7 Cu3 -75.32(12) . . . . no
N5 Cu1 O7 Cu2 -21.23(15) . . . . no
N5 Cu1 O7 Cu3 -162.82(14) . . . . no
N9 Cu1 O7 Cu2 159.17(15) . . . . no
N9 Cu1 O7 Cu3 17.58(15) . . . . no
O5 Cu1 N5 N6 -168.7(3) . . . . no
O5 Cu1 N5 C5 9.1(4) . . . . no
O7 Cu1 N5 N6 16.7(3) . . . . no
O7 Cu1 N5 C5 -165.5(4) . . . . no
O8 Cu1 N5 N6 -74.4(3) . . . . no
O8 Cu1 N5 C5 103.3(4) . . . . no
O5 Cu1 N9 N10 176.5(3) . . . . no
O5 Cu1 N9 C10 -4.2(3) . . . . no
O7 Cu1 N9 N10 -8.9(3) . . . . no
O7 Cu1 N9 C10 170.4(3) . . . . no
O8 Cu1 N9 N10 82.2(3) . . . . no
O8 Cu1 N9 C10 -98.5(3) . . . . no
O7 Cu2 O3 C7 -84.4(4) . . . . no
O9 Cu2 O3 C7 92.3(4) . . . . no
N1 Cu2 O3 C7 -176.1(4) . . . . no
N6 Cu2 O3 C7 -2.0(4) . . . . no
O3 Cu2 O7 Cu1 101.0(3) . . . . no
O3 Cu2 O7 Cu3 -117.5(3) . . . . no
O9 Cu2 O7 Cu1 -75.70(14) . . . . no
O9 Cu2 O7 Cu3 65.87(13) . . . . no
N1 Cu2 O7 Cu1 -166.60(15) . . . . no
N1 Cu2 O7 Cu3 -25.03(14) . . . . no
N6 Cu2 O7 Cu1 18.38(15) . . . . no
N6 Cu2 O7 Cu3 159.95(14) . . . . no
O3 Cu2 N1 N2 -179.1(3) . . . . no
O3 Cu2 N1 C1 -6.8(4) . . . . no
O7 Cu2 N1 N2 21.3(3) . . . . no
O7 Cu2 N1 C1 -166.5(4) . . . . no
O9 Cu2 N1 N2 -79.5(3) . . . . no
O9 Cu2 N1 C1 92.7(4) . . . . no
O3 Cu2 N6 N5 -166.8(3) . . . . no
O3 Cu2 N6 C6 6.3(3) . . . . no
O7 Cu2 N6 N5 -7.0(3) . . . . no
O7 Cu2 N6 C6 166.1(3) . . . . no
O9 Cu2 N6 N5 93.7(3) . . . . no
O9 Cu2 N6 C6 -93.2(3) . . . . no
O17 Cu3 O2 C3 106.8(4) . . . . no
N2 Cu3 O2 C3 12.2(4) . . . . no
N10 Cu3 O2 C3 -166.4(4) . . . . no
O17 Cu3 O7 Cu1 67.93(14) . . . . no
O17 Cu3 O7 Cu2 -73.75(13) . . . . no
N2 Cu3 O7 Cu1 162.37(14) . . . . no
N2 Cu3 O7 Cu2 20.69(14) . . . . no
N10 Cu3 O7 Cu1 -18.95(14) . . . . no
N10 Cu3 O7 Cu2 -160.63(14) . . . . no
O2 Cu3 N2 N1 179.2(3) . . . . no
O2 Cu3 N2 C2 -9.0(4) . . . . no
O7 Cu3 N2 N1 -5.8(3) . . . . no
O7 Cu3 N2 C2 166.1(4) . . . . no
O17 Cu3 N2 N1 90.1(3) . . . . no
O17 Cu3 N2 C2 -98.1(4) . . . . no
O2 Cu3 N10 N9 -171.8(3) . . . . no
O2 Cu3 N10 C9 4.4(4) . . . . no
O7 Cu3 N10 N9 13.2(3) . . . . no
O7 Cu3 N10 C9 -170.6(4) . . . . no
O17 Cu3 N10 N9 -82.8(3) . . . . no
O17 Cu3 N10 C9 93.4(4) . . . . no
O16 Cu4 O4 C7 122.4(4) . . . . no
O18A Cu4 O4 C7 -138.5(5) . . . . no
O16 Cu4 O4 C7 -57.6(4) 2_455 . . . no
O18A Cu4 O4 C7 41.5(5) 2_455 . . . no
Cu3 O2 C3 O1 170.9(3) . . . . no
Cu3 O2 C3 C4 -10.6(7) . . . . no
Cu2 O3 C7 O4 169.0(3) . . . . no
Cu2 O3 C7 C8 -14.4(6) . . . . no
Cu4 O4 C7 O3 167.2(3) . . . . no
Cu4 O4 C7 C8 -9.5(6) . . . . no
Cu1 O5 C11 O6 170.6(2) . . . . no
Cu1 O5 C11 C12 -10.6(5) . . . . no
Cu2 N1 N2 Cu3 -11.6(4) . . . . no
Cu2 N1 N2 C2 175.3(3) . . . . no
C1 N1 N2 Cu3 174.0(3) . . . . no
C1 N1 N2 C2 0.8(4) . . . . no
Cu2 N1 C1 N3 -173.7(3) . . . . no
Cu2 N1 C1 N4 7.0(7) . . . . no
N2 N1 C1 N3 -0.8(4) . . . . no
N2 N1 C1 N4 179.8(4) . . . . no
Cu3 N2 C2 N3 -173.4(3) . . . . no
Cu3 N2 C2 C4 6.0(7) . . . . no
N1 N2 C2 N3 -0.5(4) . . . . no
N1 N2 C2 C4 178.8(4) . . . . no
C2 N3 C1 N1 0.6(5) . . . . no
C2 N3 C1 N4 179.9(4) . . . . no
C1 N3 C2 N2 0.0(5) . . . . no
C1 N3 C2 C4 -179.4(4) . . . . no
Cu1 N5 N6 Cu2 -7.2(4) . . . . no
Cu1 N5 N6 C6 178.6(2) . . . . no
C5 N5 N6 Cu2 174.5(3) . . . . no
C5 N5 N6 C6 0.2(4) . . . . no
Cu1 N5 C5 N7 -178.4(3) . . . . no
Cu1 N5 C5 N8 3.2(6) . . . . no
N6 N5 C5 N7 -0.4(4) . . . . no
N6 N5 C5 N8 -178.9(4) . . . . no
Cu2 N6 C6 N7 -173.9(3) . . . . no
Cu2 N6 C6 C8 6.9(6) . . . . no
N5 N6 C6 N7 0.1(4) . . . . no
N5 N6 C6 C8 -179.1(4) . . . . no
C6 N7 C5 N5 0.5(4) . . . . no
C6 N7 C5 N8 179.0(4) . . . . no
C5 N7 C6 N6 -0.3(4) . . . . no
C5 N7 C6 C8 178.9(4) . . . . no
Cu1 N9 N10 Cu3 -3.2(4) . . . . no
Cu1 N9 N10 C9 179.7(3) . . . . no
C10 N9 N10 Cu3 177.4(3) . . . . no
C10 N9 N10 C9 0.2(4) . . . . no
Cu1 N9 C10 N11 -179.5(3) . . . . no
Cu1 N9 C10 C12 -0.9(6) . . . . no
N10 N9 C10 N11 -0.1(4) . . . . no
N10 N9 C10 C12 178.5(3) . . . . no
Cu3 N10 C9 N11 -176.7(3) . . . . no
Cu3 N10 C9 N12 3.0(6) . . . . no
N9 N10 C9 N11 -0.3(4) . . . . no
N9 N10 C9 N12 179.5(4) . . . . no
C10 N11 C9 N10 0.2(4) . . . . no
C10 N11 C9 N12 -179.5(4) . . . . no
C9 N11 C10 N9 -0.1(4) . . . . no
C9 N11 C10 C12 -178.7(3) . . . . no
N2 C2 C4 C3 -0.7(7) . . . . no
N3 C2 C4 C3 178.6(4) . . . . no
O1 C3 C4 C2 -178.9(4) . . . . no
O2 C3 C4 C2 2.6(6) . . . . no
N6 C6 C8 C7 -25.3(6) . . . . no
N7 C6 C8 C7 155.7(4) . . . . no
O3 C7 C8 C6 28.0(6) . . . . no
O4 C7 C8 C6 -155.3(4) . . . . no
N9 C10 C12 C11 3.5(6) . . . . no
N11 C10 C12 C11 -178.1(3) . . . . no
O5 C11 C12 C10 2.1(5) . . . . no
O6 C11 C12 C10 -179.1(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N3 H3 O11 0.8600 2.2200 2.967(5) 145.00 2_666 yes
N3 H3 O12 0.8600 2.1800 2.984(5) 156.00 2_666 yes
N4 H4A O18 0.8600 2.6000 3.32(2) 142.00 1_555 yes
N4 H4A O11 0.8600 2.5900 3.276(5) 137.00 2_666 yes
N4 H4A O21A 0.8600 2.2100 2.95(2) 145.00 1_555 yes
N4 H4B O3 0.8600 2.1300 2.859(4) 142.00 . yes
N4 H4B O19A 0.8600 2.3800 2.819(7) 112.00 1_555 yes
N7 H7A O10 0.8600 1.9000 2.746(5) 167.00 2_655 yes
O7 H7B O11 0.9400 2.2000 2.961(4) 137.00 1_455 yes
O7 H7B O20A 0.9400 2.2700 2.924(7) 126.00 1_655 yes
O7 H7B O21A 0.9400 2.4100 3.04(2) 125.00 2_566 yes
O7 H7B O18 0.9400 2.4100 2.98(2) 118.00 2_566 yes
N8 H8A O5 0.8600 2.1700 2.861(4) 137.00 . yes
N8 H8A O18A 0.8600 2.4300 2.849(12) 111.00 1_655 yes
N8 H8B O12 0.8600 2.1300 2.954(6) 159.00 2_655 yes
O8 H8E O6 0.8700 1.8700 2.719(4) 164.00 2_665 yes
O8 H8F O9 0.8700 2.5100 3.015(4) 118.00 . yes
O8 H8F O17 0.8700 2.0700 2.858(4) 149.00 . yes
O9 H9A O8 0.8300 1.9900 2.818(4) 173.00 2_565 yes
O9 H9B O15 0.8500 2.0100 2.818(5) 157.00 1_555 yes
N12 H12A O2 0.8600 2.0800 2.796(5) 140.00 . yes
N12 H12B O14 0.8600 2.1400 2.882(5) 144.00 2_676 yes
O16 H16A N8 0.8600 2.6200 3.276(4) 134.00 2_555 yes
O16 H16B O6 0.8600 1.8100 2.651(4) 166.00 2_555 yes
O17 H17A O1 0.8200 2.0300 2.847(5) 169.00 2_676 yes
O17 H17B O14 0.8400 2.0600 2.887(5) 167.00 1_555 yes
N11 H18 O13 0.8600 2.2200 2.985(6) 147.00 1_655 yes
N11 H18 O15 0.8600 2.1800 2.926(5) 145.00 1_655 yes
O18A H18C O4 0.8700 2.2200 2.989(14) 148.00 . yes
O18A H18C O19A 0.8700 2.2100 2.765(13) 122.00 1_555 yes
O18A H18D O5 0.8100 2.2700 3.024(13) 156.00 1_455 yes
O18A H18D N8 0.8100 2.4100 2.849(12) 116.00 1_455 yes
C4 H4C O4 0.9700 2.5900 3.554(5) 174.00 2_566 yes
C4 H4C O20 0.9700 2.5700 2.913(15) 101.00 2_566 yes
C4 H4D O13 0.9700 2.4600 3.399(7) 162.00 2_576 yes
C8 H8C O18A 0.9700 2.3300 3.254(13) 159.00 2_455 yes
C8 H8C O19 0.9700 2.2700 3.120(15) 145.00 2_455 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
