# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1504067'
_audit_update_record             
;
2016-12-18 deposited with the CCDC.
2016-12-22 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 H12 Cu3 N22'
_chemical_formula_weight         558.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.8322(2)
_cell_length_b                   11.3756(4)
_cell_length_c                   12.5900(4)
_cell_angle_alpha                79.412(2)
_cell_angle_beta                 89.080(2)
_cell_angle_gamma                75.553(2)
_cell_volume                     930.97(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4955
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.53

_exptl_crystal_description       brick
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_F_000             554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4493
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7126
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3626
_reflns_number_gt                3315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0409P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3626
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.59511(3) 0.60636(2) 0.01306(2) 0.02460(9) Uani 1 1 d . . . . .
Cu2 Cu 0.39245(3) 0.88620(2) 0.06305(2) 0.02169(8) Uani 1 1 d . . . . .
Cu3 Cu 0.28882(3) 1.13674(2) 0.14394(2) 0.02259(8) Uani 1 1 d . . . . .
N1 N 0.5958(3) 0.48883(18) -0.08431(16) 0.0407(5) Uani 1 1 d . . . . .
N2 N 0.6584(3) 0.48701(18) -0.17421(16) 0.0409(5) Uani 1 1 d . . . . .
N3 N 0.7180(5) 0.4835(3) -0.2576(2) 0.0851(10) Uani 1 1 d . . . . .
N4 N 0.8013(2) 0.68655(15) -0.06562(15) 0.0271(4) Uani 1 1 d . . . . .
N5 N 0.9519(3) 0.61940(15) -0.09552(14) 0.0271(4) Uani 1 1 d . . . . .
N6 N 1.0924(3) 0.55597(19) -0.12299(18) 0.0459(5) Uani 1 1 d . . . . .
N7 N 0.5516(3) 0.71625(15) 0.12153(14) 0.0266(4) Uani 1 1 d . . . . .
N8 N 0.6531(3) 0.69150(17) 0.20330(16) 0.0397(5) Uani 1 1 d . . . . .
N9 N 0.7456(6) 0.6675(3) 0.2811(2) 0.0946(12) Uani 1 1 d . . . . .
N10 N 0.3734(3) 0.82838(17) -0.07556(15) 0.0299(4) Uani 1 1 d . . . . .
N11 N 0.2200(3) 0.85014(16) -0.12843(14) 0.0272(4) Uani 1 1 d . . . . .
N12 N 0.0782(3) 0.8678(2) -0.18185(18) 0.0464(5) Uani 1 1 d . . . . .
N13 N 0.2714(2) 1.06657(15) 0.00731(14) 0.0250(4) Uani 1 1 d . . . . .
N14 N 0.1248(3) 1.10978(16) -0.05487(15) 0.0304(4) Uani 1 1 d . . . . .
N15 N -0.0119(4) 1.1508(2) -0.1125(2) 0.0592(7) Uani 1 1 d . . . . .
N16 N 0.4004(3) 0.95347(15) 0.19836(14) 0.0269(4) Uani 1 1 d . . . . .
N17 N 0.3546(3) 0.90508(16) 0.28584(16) 0.0367(4) Uani 1 1 d . . . . .
N18 N 0.3153(5) 0.8608(2) 0.3687(2) 0.0728(8) Uani 1 1 d . . . . .
N19 N 0.2952(3) 1.18061(17) 0.28717(15) 0.0327(4) Uani 1 1 d . . . . .
N20 N 0.4421(3) 1.20375(18) 0.31894(15) 0.0358(4) Uani 1 1 d . . . . .
N21 N 0.5774(4) 1.2270(3) 0.3537(2) 0.0756(8) Uani 1 1 d . . . . .
N22 N -0.0205(3) 1.23804(19) 0.43889(17) 0.0407(5) Uani 1 1 d . . . . .
H22A H 0.0490 1.2062 0.3860 0.049 Uiso 1 1 calc R U . . .
H22B H -0.1230 1.2027 0.4526 0.049 Uiso 1 1 calc R U . . .
C1 C -0.1031(5) 1.3724(3) 0.4009(2) 0.0555(7) Uani 1 1 d . . . . .
H1A H -0.1751 1.3862 0.3322 0.067 Uiso 1 1 calc R U . . .
H1B H 0.0074 1.4123 0.3897 0.067 Uiso 1 1 calc R U . . .
C2 C -0.2440(6) 1.4290(3) 0.4809(3) 0.0845(12) Uani 1 1 d . . . . .
H2A H -0.2948 1.5159 0.4541 0.127 Uiso 1 1 calc R U . . .
H2B H -0.3547 1.3906 0.4912 0.127 Uiso 1 1 calc R U . . .
H2C H -0.1724 1.4167 0.5487 0.127 Uiso 1 1 calc R U . . .
C3 C 0.1135(5) 1.2067(3) 0.5376(2) 0.0592(8) Uani 1 1 d . . . . .
H3A H 0.2227 1.2476 0.5241 0.071 Uiso 1 1 calc R U . . .
H3B H 0.0366 1.2374 0.5966 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2006(6) 1.0711(3) 0.5700(3) 0.0782(10) Uani 1 1 d . . . . .
H4A H 0.2857 1.0550 0.6337 0.117 Uiso 1 1 calc R U . . .
H4B H 0.0931 1.0305 0.5849 0.117 Uiso 1 1 calc R U . . .
H4C H 0.2791 1.0406 0.5124 0.117 Uiso 1 1 calc R U . . .


_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 N1 1.9723(17) . ?
Cu1 N7 1.9861(16) . ?
Cu1 N1 1.9970(17) 2_665 ?
Cu1 N4 2.0154(16) . ?
Cu2 N7 1.9787(17) . ?
Cu2 N10 1.9917(17) . ?
Cu2 N16 1.9983(17) . ?
Cu2 N13 2.0073(17) . ?
Cu3 N19 1.9613(17) . ?
Cu3 N4 2.0163(17) 2_675 ?
Cu3 N16 2.0238(17) . ?
Cu3 N13 2.0417(16) . ?
N1 N2 1.206(3) . ?
N1 Cu1 1.9970(17) 2_665 ?
N2 N3 1.123(3) . ?
N4 N5 1.219(2) . ?
N4 Cu3 2.0163(17) 2_675 ?
N5 N6 1.139(2) . ?
N7 N8 1.200(3) . ?
N8 N9 1.126(3) . ?
N10 N11 1.198(2) . ?
N11 N12 1.143(3) . ?
N13 N14 1.223(2) . ?
N14 N15 1.139(3) . ?
N16 N17 1.211(3) . ?
N17 N18 1.131(3) . ?
N19 N20 1.192(2) . ?
N20 N21 1.138(3) . ?
N22 C1 1.481(4) . ?
N22 C3 1.490(3) . ?
C1 C2 1.501(4) . ?
C3 C4 1.489(5) . ?

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 Cu1 N7 169.97(7) . . ?
N1 Cu1 N1 77.90(8) . 2_665 ?
N7 Cu1 N1 92.39(7) . 2_665 ?
N1 Cu1 N4 96.61(7) . . ?
N7 Cu1 N4 93.20(7) . . ?
N1 Cu1 N4 173.93(7) 2_665 . ?
N7 Cu2 N10 86.67(7) . . ?
N7 Cu2 N16 96.63(7) . . ?
N10 Cu2 N16 176.68(7) . . ?
N7 Cu2 N13 170.93(6) . . ?
N10 Cu2 N13 97.14(7) . . ?
N16 Cu2 N13 79.66(7) . . ?
N19 Cu3 N4 94.34(8) . 2_675 ?
N19 Cu3 N16 94.40(8) . . ?
N4 Cu3 N16 170.21(7) 2_675 . ?
N19 Cu3 N13 171.05(7) . . ?
N4 Cu3 N13 93.40(7) 2_675 . ?
N16 Cu3 N13 78.25(7) . . ?
N2 N1 Cu1 130.63(14) . . ?
N2 N1 Cu1 125.81(14) . 2_665 ?
Cu1 N1 Cu1 102.10(8) . 2_665 ?
N3 N2 N1 179.0(3) . . ?
N5 N4 Cu1 117.71(13) . . ?
N5 N4 Cu3 118.64(13) . 2_675 ?
Cu1 N4 Cu3 118.94(8) . 2_675 ?
N6 N5 N4 179.5(2) . . ?
N8 N7 Cu2 122.28(14) . . ?
N8 N7 Cu1 121.95(14) . . ?
Cu2 N7 Cu1 113.20(8) . . ?
N9 N8 N7 178.7(3) . . ?
N11 N10 Cu2 123.91(14) . . ?
N12 N11 N10 177.0(2) . . ?
N14 N13 Cu2 125.77(13) . . ?
N14 N13 Cu3 119.95(13) . . ?
Cu2 N13 Cu3 100.55(8) . . ?
N15 N14 N13 179.5(2) . . ?
N17 N16 Cu2 123.79(14) . . ?
N17 N16 Cu3 120.41(14) . . ?
Cu2 N16 Cu3 101.47(8) . . ?
N18 N17 N16 178.3(3) . . ?
N20 N19 Cu3 120.24(15) . . ?
N21 N20 N19 176.6(2) . . ?
C1 N22 C3 113.9(2) . . ?
N22 C1 C2 111.4(2) . . ?
C4 C3 N22 112.1(2) . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1504068'
_audit_update_record             
;
2016-12-18 deposited with the CCDC.
2016-12-22 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            'C6 H16 N8 Ni'
_chemical_formula_weight         258.98

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.4040(8)
_cell_length_b                   7.9731(6)
_cell_length_c                   13.5232(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.1130(10)
_cell_angle_gamma                90
_cell_volume                     1113.14(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2735
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.727
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6186
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.972
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2540
_reflns_number_gt                2168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0275P)²+0.1543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2540
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Ni1 Ni 0.43765(2) 0.48768(2) 0.10573(2) 0.02406(7) Uani 1 1 d . . . . .
N1 N 0.53932(13) 0.44668(18) 0.24968(9) 0.0356(3) Uani 1 1 d . . . . .
N2 N 0.53315(11) 0.34299(15) 0.31041(8) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.52723(14) 0.24686(17) 0.37483(9) 0.0369(3) Uani 1 1 d . . . . .
N4 N 0.61939(12) 0.46609(16) 0.04727(9) 0.0298(3) Uani 1 1 d . . . . .
N5 N 0.71799(13) 0.48074(17) 0.10186(10) 0.0363(3) Uani 1 1 d . . . . .
N6 N 0.81233(16) 0.4929(3) 0.15523(12) 0.0725(7) Uani 1 1 d . . . . .
N7 N 0.40835(13) 0.23495(16) 0.08009(9) 0.0358(3) Uani 1 1 d . . . . .
H7A H 0.4323 0.2072 0.0213 0.043 Uiso 1 1 calc R U . . .
H7B H 0.4557 0.1757 0.1271 0.043 Uiso 1 1 calc R U . . .
N8 N 0.24590(13) 0.47339(17) 0.16175(9) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.27090(18) 0.1979(2) 0.08121(14) 0.0474(4) Uani 1 1 d . . . . .
H1A H 0.2583 0.0781 0.0879 0.057 Uiso 1 1 calc R U . . .
H1B H 0.2215 0.2349 0.0195 0.057 Uiso 1 1 calc R U . . .
C2 C 0.22595(17) 0.2894(2) 0.16868(13) 0.0457(4) Uani 1 1 d . . . . .
H2A H 0.1347 0.2667 0.1707 0.055 Uiso 1 1 calc R U . . .
H2B H 0.2734 0.2479 0.2301 0.055 Uiso 1 1 calc R U . . .
C3 C 0.13642(16) 0.5448(2) 0.09328(13) 0.0430(4) Uani 1 1 d . . . . .
H3A H 0.0561 0.5199 0.1198 0.052 Uiso 1 1 calc R U . . .
H3B H 0.1333 0.4893 0.0292 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1444(2) 0.7320(3) 0.07734(15) 0.0586(5) Uani 1 1 d . . . . .
H4A H 0.0708 0.7683 0.0326 0.088 Uiso 1 1 calc R U . . .
H4B H 0.1451 0.7887 0.1400 0.088 Uiso 1 1 calc R U . . .
H4C H 0.2224 0.7580 0.0493 0.088 Uiso 1 1 calc R U . . .
C5 C 0.24895(17) 0.5491(3) 0.26354(12) 0.0456(4) Uani 1 1 d . . . . .
H5A H 0.2662 0.6682 0.2586 0.055 Uiso 1 1 calc R U . . .
H5B H 0.3209 0.5002 0.3064 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1265(2) 0.5274(3) 0.31359(15) 0.0707(7) Uani 1 1 d . . . . .
H6A H 0.1383 0.5799 0.3779 0.106 Uiso 1 1 calc R U . . .
H6B H 0.0547 0.5785 0.2732 0.106 Uiso 1 1 calc R U . . .
H6C H 0.1095 0.4100 0.3211 0.106 Uiso 1 1 calc R U . . .


_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
Ni1 N7 2.0610(13) . ?
Ni1 N3 2.1093(13) 2_655 ?
Ni1 N4 2.1130(12) 3_665 ?
Ni1 N1 2.1226(13) . ?
Ni1 N4 2.1447(12) . ?
Ni1 N8 2.2229(13) . ?
N1 N2 1.1726(17) . ?
N2 N3 1.1677(16) . ?
N3 Ni1 2.1093(13) 2_645 ?
N4 N5 1.1930(18) . ?
N4 Ni1 2.1130(12) 3_665 ?
N5 N6 1.148(2) . ?
N7 C1 1.462(2) . ?
N8 C2 1.486(2) . ?
N8 C3 1.489(2) . ?
N8 C5 1.500(2) . ?
C1 C2 1.512(3) . ?
C3 C4 1.512(3) . ?
C5 C6 1.525(3) . ?

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
N7 Ni1 N3 176.96(5) . 2_655 ?
N7 Ni1 N4 89.31(5) . 3_665 ?
N3 Ni1 N4 88.54(5) 2_655 3_665 ?
N7 Ni1 N1 92.88(5) . . ?
N3 Ni1 N1 88.72(5) 2_655 . ?
N4 Ni1 N1 166.54(5) 3_665 . ?
N7 Ni1 N4 88.76(5) . . ?
N3 Ni1 N4 88.71(5) 2_655 . ?
N4 Ni1 N4 78.85(5) 3_665 . ?
N1 Ni1 N4 87.92(5) . . ?
N7 Ni1 N8 83.51(5) . . ?
N3 Ni1 N8 99.01(5) 2_655 . ?
N4 Ni1 N8 100.81(5) 3_665 . ?
N1 Ni1 N8 92.63(5) . . ?
N4 Ni1 N8 172.26(5) . . ?
N2 N1 Ni1 133.36(11) . . ?
N3 N2 N1 176.18(14) . . ?
N2 N3 Ni1 135.37(11) . 2_645 ?
N5 N4 Ni1 134.79(11) . 3_665 ?
N5 N4 Ni1 119.59(10) . . ?
Ni1 N4 Ni1 101.15(5) 3_665 . ?
N6 N5 N4 178.98(19) . . ?
C1 N7 Ni1 108.69(10) . . ?
C2 N8 C3 108.33(14) . . ?
C2 N8 C5 109.07(13) . . ?
C3 N8 C5 110.15(13) . . ?
C2 N8 Ni1 102.14(10) . . ?
C3 N8 Ni1 114.72(9) . . ?
C5 N8 Ni1 111.98(10) . . ?
N7 C1 C2 107.94(14) . . ?
N8 C2 C1 111.59(13) . . ?
N8 C3 C4 114.50(15) . . ?
N8 C5 C6 115.96(16) . . ?

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1504069'
_audit_update_record             
;
2016-12-18 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_vrf_PLAT232_3                   
;
PROBLEM:  
 Hirshfeld Test Diff (M-X) Cu5 -- N27 .. 14.9 s.u.
                
RESPONSE: 
 This alert may be ascribed to a somewhat large temperature 
 factor of the N27 atom, caused by its somewhat wide thermal
  vibration amplitude. 
;


_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            'C6 H16 Cu4 N28'
_chemical_formula_weight         734.63

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.6636(6)
_cell_length_b                   11.8031(8)
_cell_length_c                   11.9525(8)
_cell_angle_alpha                91.6500(10)
_cell_angle_beta                 94.8840(10)
_cell_angle_gamma                91.0110(10)
_cell_volume                     1217.04(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9066
_cell_measurement_theta_min      0.960581
_cell_measurement_theta_max      27.5487

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.508
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9358
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4734
_reflns_number_gt                4374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0230P)²+0.3584P] 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       0.0107(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4734
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0458
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Cu1 Cu 1.0000 1.0000 0.0000 0.02007(8) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 0.5000 0.0000 0.02397(8) Uani 1 2 d S . P . .
Cu3 Cu 0.68718(2) 0.82806(2) -0.01602(2) 0.02160(7) Uani 1 1 d . . . . .
Cu4 Cu 0.85186(2) 0.57190(2) -0.01162(2) 0.02146(6) Uani 1 1 d . . . . .
Cu5 Cu 0.34994(2) 0.89780(2) 0.02099(2) 0.02119(6) Uani 1 1 d . . . . .
N1 N 0.85688(16) 1.11212(13) 0.06300(14) 0.0271(3) Uani 1 1 d . . . . .
N2 N 0.88614(18) 1.15245(14) 0.15693(14) 0.0311(4) Uani 1 1 d . . . . .
N3 N 0.9155(3) 1.1920(2) 0.24348(19) 0.0642(6) Uani 1 1 d . . . . .
N4 N 0.24998(17) 1.00751(12) 0.12337(13) 0.0249(3) Uani 1 1 d . . . . .
N5 N 0.24703(19) 0.98935(13) 0.22152(14) 0.0310(4) Uani 1 1 d . . . . .
N6 N 0.2413(3) 0.9728(2) 0.31497(18) 0.0656(6) Uani 1 1 d . . . . .
N7 N 0.88734(16) 0.87266(13) 0.07315(14) 0.0272(3) Uani 1 1 d . . . . .
N8 N 0.95081(17) 0.80306(14) 0.13193(15) 0.0311(4) Uani 1 1 d . . . . .
N9 N 1.0071(2) 0.7364(2) 0.1880(2) 0.0702(7) Uani 1 1 d . . . . .
N10 N 0.78437(17) 0.70619(12) -0.10283(13) 0.0262(3) Uani 1 1 d . U . . .
N11 N 0.7560(2) 0.69839(15) -0.20397(15) 0.0355(4) Uani 1 1 d . U . . .
N12 N 0.7296(3) 0.6918(2) -0.29822(19) 0.0734(7) Uani 1 1 d . . . . .
N13 N 0.56762(16) 0.92003(13) 0.08866(13) 0.0258(3) Uani 1 1 d . . . . .
N14 N 0.60924(18) 0.94334(14) 0.18698(14) 0.0299(4) Uani 1 1 d . . . . .
N15 N 0.6493(3) 0.9676(2) 0.27644(18) 0.0618(6) Uani 1 1 d . . . . .
N16 N 0.66743(17) 0.60337(13) 0.07699(14) 0.0278(3) Uani 1 1 d . . . . .
N17 N 0.67072(17) 0.62203(14) 0.17870(15) 0.0303(4) Uani 1 1 d . . . . .
N18 N 0.6703(2) 0.6424(2) 0.27148(17) 0.0555(6) Uani 1 1 d . . . . .
N19 N 1.03645(18) 0.53404(14) -0.09315(14) 0.0316(4) Uani 1 1 d . . . . .
N20 N 1.03926(18) 0.53464(13) -0.19461(15) 0.0295(4) Uani 1 1 d . . . . .
N21 N 1.0425(2) 0.53612(19) -0.28910(17) 0.0515(5) Uani 1 1 d . . . . .
N22 N 0.46869(16) 0.80753(13) -0.08887(14) 0.0273(3) Uani 1 1 d . . . . .
N23 N 0.42512(17) 0.72070(13) -0.13931(14) 0.0267(3) Uani 1 1 d . . . . .
N24 N 0.3871(2) 0.63915(17) -0.1869(2) 0.0578(6) Uani 1 1 d . . . . .
N25 N 0.33918(17) 0.55164(13) 0.09652(14) 0.0298(4) Uani 1 1 d . . . . .
N26 N 0.33613(17) 0.64983(13) 0.12554(14) 0.0279(3) Uani 1 1 d . . . . .
N27 N 0.3325(2) 0.74286(15) 0.15682(19) 0.0475(5) Uani 1 1 d . . . . .
N28 N 0.2110(2) 0.74013(16) 0.44174(16) 0.0442(4) Uani 1 1 d . . . . .
H28A H 0.2071 0.7882 0.3761 0.053 Uiso 1 1 calc R U . . .
C1 C 0.2757(3) 0.6287(2) 0.4057(2) 0.0525(6) Uani 1 1 d . . . . .
H1A H 0.2100 0.5972 0.3421 0.063 Uiso 1 1 calc R U . . .
H1B H 0.3778 0.6423 0.3806 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2882(4) 0.5432(2) 0.4959(3) 0.0703(8) Uani 1 1 d . . . . .
H2A H 0.3301 0.4745 0.4671 0.106 Uiso 1 1 calc R U . . .
H2B H 0.3552 0.5726 0.5585 0.106 Uiso 1 1 calc R U . . .
H2C H 0.1873 0.5275 0.5200 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3108(3) 0.8026(2) 0.5333(2) 0.0574(7) Uani 1 1 d . . . . .
H3A H 0.2642 0.8748 0.5491 0.069 Uiso 1 1 calc R U . . .
H3B H 0.3133 0.7591 0.6010 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4737(3) 0.8236(3) 0.5045(3) 0.0729(9) Uani 1 1 d . . . . .
H4A H 0.5312 0.8636 0.5661 0.109 Uiso 1 1 calc R U . . .
H4B H 0.5217 0.7525 0.4905 0.109 Uiso 1 1 calc R U . . .
H4C H 0.4725 0.8683 0.4386 0.109 Uiso 1 1 calc R U . . .
C5 C 0.0459(3) 0.7259(2) 0.4719(2) 0.0546(6) Uani 1 1 d . . . . .
H5A H -0.0083 0.6721 0.4189 0.066 Uiso 1 1 calc R U . . .
H5B H 0.0470 0.6943 0.5459 0.066 Uiso 1 1 calc R U . . .
C6 C -0.0422(4) 0.8350(3) 0.4715(3) 0.0765(9) Uani 1 1 d . . . . .
H6A H -0.1457 0.8203 0.4912 0.115 Uiso 1 1 calc R U . . .
H6B H 0.0091 0.8882 0.5251 0.115 Uiso 1 1 calc R U . . .
H6C H -0.0462 0.8660 0.3979 0.115 Uiso 1 1 calc R U . . .


_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 N1 2.0038(14) 2_775 ?
Cu1 N1 2.0038(14) . ?
Cu1 N7 2.0360(15) 2_775 ?
Cu1 N7 2.0360(15) . ?
Cu2 N25 1.9765(15) 2_665 ?
Cu2 N25 1.9766(15) . ?
Cu2 N16 2.0212(15) . ?
Cu2 N16 2.0212(15) 2_665 ?
Cu3 N10 1.9900(15) . ?
Cu3 N13 1.9998(15) . ?
Cu3 N7 2.0102(15) . ?
Cu3 N22 2.0226(15) . ?
Cu3 N4 2.4361(15) 2_675 ?
Cu4 N19 1.9931(15) . ?
Cu4 N19 1.9987(16) 2_765 ?
Cu4 N10 2.0166(15) . ?
Cu4 N16 2.0246(15) . ?
Cu4 N25 2.3321(16) 2_665 ?
Cu5 N1 1.9777(15) 2_675 ?
Cu5 N13 1.9976(15) . ?
Cu5 N4 2.0132(15) . ?
Cu5 N22 2.0263(15) . ?
N1 N2 1.212(2) . ?
N1 Cu5 1.9777(15) 2_675 ?
N2 N3 1.130(3) . ?
N4 N5 1.201(2) . ?
N4 Cu3 2.4361(15) 2_675 ?
N5 N6 1.145(3) . ?
N7 N8 1.206(2) . ?
N8 N9 1.138(3) . ?
N10 N11 1.213(2) . ?
N11 N12 1.130(3) . ?
N13 N14 1.222(2) . ?
N14 N15 1.123(2) . ?
N16 N17 1.227(2) . ?
N17 N18 1.128(2) . ?
N19 N20 1.215(2) . ?
N19 Cu4 1.9987(16) 2_765 ?
N20 N21 1.133(2) . ?
N22 N23 1.212(2) . ?
N23 N24 1.133(2) . ?
N25 N26 1.202(2) . ?
N25 Cu4 2.3321(16) 2_665 ?
N26 N27 1.152(2) . ?
N28 C3 1.503(3) . ?
N28 C1 1.505(3) . ?
N28 C5 1.512(3) . ?
C1 C2 1.497(4) . ?
C3 C4 1.499(4) . ?
C5 C6 1.509(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
N1 Cu1 N1 180.00(6) 2_775 . ?
N1 Cu1 N7 89.67(6) 2_775 2_775 ?
N1 Cu1 N7 90.34(6) . 2_775 ?
N1 Cu1 N7 90.33(6) 2_775 . ?
N1 Cu1 N7 89.67(6) . . ?
N7 Cu1 N7 180.0 2_775 . ?
N25 Cu2 N25 180.0 2_665 . ?
N25 Cu2 N16 85.82(6) 2_665 . ?
N25 Cu2 N16 94.18(6) . . ?
N25 Cu2 N16 94.18(6) 2_665 2_665 ?
N25 Cu2 N16 85.82(6) . 2_665 ?
N16 Cu2 N16 180.0 . 2_665 ?
N10 Cu3 N13 166.60(6) . . ?
N10 Cu3 N7 93.30(6) . . ?
N13 Cu3 N7 90.82(6) . . ?
N10 Cu3 N22 97.63(6) . . ?
N13 Cu3 N22 78.58(6) . . ?
N7 Cu3 N22 169.07(6) . . ?
N10 Cu3 N4 100.36(6) . 2_675 ?
N13 Cu3 N4 92.80(6) . 2_675 ?
N7 Cu3 N4 82.56(6) . 2_675 ?
N22 Cu3 N4 95.16(6) . 2_675 ?
N19 Cu4 N19 78.13(7) . 2_765 ?
N19 Cu4 N10 97.14(6) . . ?
N19 Cu4 N10 165.23(7) 2_765 . ?
N19 Cu4 N16 176.85(7) . . ?
N19 Cu4 N16 98.79(6) 2_765 . ?
N10 Cu4 N16 86.00(6) . . ?
N19 Cu4 N25 102.82(6) . 2_665 ?
N19 Cu4 N25 99.69(7) 2_765 2_665 ?
N10 Cu4 N25 95.00(6) . 2_665 ?
N16 Cu4 N25 76.97(6) . 2_665 ?
N1 Cu5 N13 172.26(7) 2_675 . ?
N1 Cu5 N4 84.74(6) 2_675 . ?
N13 Cu5 N4 97.41(6) . . ?
N1 Cu5 N22 98.32(6) 2_675 . ?
N13 Cu5 N22 78.54(6) . . ?
N4 Cu5 N22 171.51(6) . . ?
N2 N1 Cu5 126.08(12) . 2_675 ?
N2 N1 Cu1 120.02(12) . . ?
Cu5 N1 Cu1 110.69(7) 2_675 . ?
N3 N2 N1 178.4(2) . . ?
N5 N4 Cu5 120.59(12) . . ?
N5 N4 Cu3 134.83(13) . 2_675 ?
Cu5 N4 Cu3 93.71(6) . 2_675 ?
N6 N5 N4 178.6(2) . . ?
N8 N7 Cu3 118.34(12) . . ?
N8 N7 Cu1 124.23(12) . . ?
Cu3 N7 Cu1 111.57(7) . . ?
N9 N8 N7 178.3(2) . . ?
N11 N10 Cu3 119.45(12) . . ?
N11 N10 Cu4 121.84(13) . . ?
Cu3 N10 Cu4 114.29(8) . . ?
N12 N11 N10 179.6(3) . . ?
N14 N13 Cu5 126.84(12) . . ?
N14 N13 Cu3 125.31(12) . . ?
Cu5 N13 Cu3 102.32(7) . . ?
N15 N14 N13 178.0(2) . . ?
N17 N16 Cu2 119.51(12) . . ?
N17 N16 Cu4 126.36(12) . . ?
Cu2 N16 Cu4 102.96(7) . . ?
N18 N17 N16 177.5(2) . . ?
N20 N19 Cu4 124.43(13) . . ?
N20 N19 Cu4 126.66(13) . 2_765 ?
Cu4 N19 Cu4 101.87(7) . 2_765 ?
N21 N20 N19 179.4(2) . . ?
N23 N22 Cu3 121.95(12) . . ?
N23 N22 Cu5 126.49(13) . . ?
Cu3 N22 Cu5 100.52(7) . . ?
N24 N23 N22 178.7(2) . . ?
N26 N25 Cu2 119.55(13) . . ?
N26 N25 Cu4 131.86(13) . 2_665 ?
Cu2 N25 Cu4 94.19(6) . 2_665 ?
N27 N26 N25 177.8(2) . . ?
C3 N28 C1 113.8(2) . . ?
C3 N28 C5 111.7(2) . . ?
C1 N28 C5 111.28(19) . . ?
C2 C1 N28 114.0(2) . . ?
C4 C3 N28 113.5(2) . . ?
C6 C5 N28 113.6(2) . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.064

