#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:16:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179835 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7013122
loop_
_publ_author_name
'Depree, Craig V.'
'Beckmann, Udo'
'Heslop, Katie'
'Brooker, Sally'
_publ_section_title
;
 Monomeric, trimeric and polymeric assemblies of dicopper(ii) complexes
 of a triazolate-containing Schiff-base macrocycleElectronic
 supplementary information (ESI) available: Geometric data for
 complexes 1?6. See http://www.rsc.org/suppdata/dt/b3/b304658c/
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3071
_journal_paper_doi               10.1039/b304658c
_journal_year                    2003
_chemical_formula_sum            'C22 H27 Cu2 N13 S2'
_chemical_formula_weight         664.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.22(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.144(16)
_cell_length_b                   12.482(8)
_cell_length_c                   16.676(10)
_cell_measurement_temperature    168(2)
_cell_volume                     5532(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.749
_diffrn_measured_fraction_theta_max 0.749
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10769
_diffrn_reflns_theta_full        23.46
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.649364
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0787P)²+26.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                2376
_reflns_number_total             3047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304658c.txt
_cod_data_source_block           ube
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7013122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.10389(3) 0.26686(7) 0.04178(7) 0.0231(4) Uani 1 1 d . . .
Cu2 Cu 0.22895(3) 0.22210(7) 0.24862(7) 0.0214(4) Uani 1 1 d . . .
N1 N 0.1163(2) 0.2567(4) 0.1635(4) 0.0149(19) Uani 1 1 d . . .
N2 N 0.1569(2) 0.2485(4) 0.2341(5) 0.0179(18) Uani 1 1 d . . .
C3 C 0.1420(3) 0.1957(5) 0.2909(6) 0.017(2) Uani 1 1 d . . .
N3 N 0.0931(2) 0.1694(5) 0.2634(5) 0.0195(19) Uani 1 1 d . . .
C5 C 0.0793(2) 0.2064(5) 0.1848(6) 0.020(3) Uani 1 1 d . . .
C6 C 0.0320(3) 0.1924(6) 0.1132(7) 0.019(3) Uani 1 1 d . . .
C7 C -0.0125(3) 0.1493(6) 0.1331(6) 0.033(2) Uani 1 1 d . . .
H7A H -0.0272 0.2062 0.1580 0.040 Uiso 1 1 calc R . .
H7B H -0.0018 0.0900 0.1736 0.040 Uiso 1 1 calc R . .
H7C H -0.0377 0.1234 0.0808 0.040 Uiso 1 1 calc R . .
N4 N 0.0350(2) 0.2172(5) 0.0412(6) 0.022(2) Uani 1 1 d . . .
C8 C -0.0059(3) 0.2108(7) -0.0392(6) 0.033(3) Uani 1 1 d . . .
H8A H -0.0147 0.2839 -0.0624 0.039 Uiso 1 1 calc R . .
H8B H -0.0359 0.1796 -0.0297 0.039 Uiso 1 1 calc R . .
C9 C 0.0082(3) 0.1440(7) -0.1023(6) 0.040(3) Uani 1 1 d . . .
H9A H -0.0227 0.1290 -0.1506 0.048 Uiso 1 1 calc R . .
H9B H 0.0212 0.0745 -0.0753 0.048 Uiso 1 1 calc R . .
C10 C 0.0475(3) 0.1920(7) -0.1377(6) 0.042(3) Uani 1 1 d . . .
H10A H 0.0505 0.1460 -0.1841 0.050 Uiso 1 1 calc R . .
H10B H 0.0363 0.2639 -0.1615 0.050 Uiso 1 1 calc R . .
N5 N 0.0966(2) 0.2008(5) -0.0711(5) 0.0276(19) Uani 1 1 d . . .
C11 C 0.1441(3) 0.1298(7) -0.1630(6) 0.036(3) Uani 1 1 d . . .
H11A H 0.1219 0.0681 -0.1832 0.043 Uiso 1 1 calc R . .
H11B H 0.1792 0.1078 -0.1515 0.043 Uiso 1 1 calc R . .
H11C H 0.1355 0.1860 -0.2065 0.043 Uiso 1 1 calc R . .
C12 C 0.1378(3) 0.1718(5) -0.0839(6) 0.023(2) Uani 1 1 d . . .
C13 C 0.1818(3) 0.1831(6) -0.0069(6) 0.020(2) Uani 1 1 d . . .
N6 N 0.1757(2) 0.2429(4) 0.0562(5) 0.0205(19) Uani 1 1 d . . .
N7 N 0.2164(2) 0.2233(4) 0.1255(5) 0.022(2) Uani 1 1 d . . .
C15 C 0.2439(3) 0.1517(5) 0.0994(7) 0.021(3) Uani 1 1 d . . .
N8 N 0.2247(2) 0.1258(5) 0.0169(5) 0.020(2) Uani 1 1 d . . .
C16 C 0.2848(2) 0.1001(6) 0.1677(7) 0.022(3) Uani 1 1 d . . .
C17 C 0.3198(3) 0.0279(7) 0.1416(6) 0.034(3) Uani 1 1 d . . .
H17A H 0.3547 0.0456 0.1747 0.041 Uiso 1 1 calc R . .
H17B H 0.3146 0.0378 0.0810 0.041 Uiso 1 1 calc R . .
H17C H 0.3129 -0.0469 0.1522 0.041 Uiso 1 1 calc R . .
N9 N 0.2839(2) 0.1209(4) 0.2420(6) 0.019(2) Uani 1 1 d . . .
C18 C 0.3194(3) 0.0726(7) 0.3179(6) 0.035(3) Uani 1 1 d . . .
H18A H 0.3446 0.1268 0.3482 0.042 Uiso 1 1 calc R . .
H18B H 0.3374 0.0131 0.3010 0.042 Uiso 1 1 calc R . .
C19 C 0.2928(3) 0.0305(6) 0.3766(6) 0.035(3) Uani 1 1 d . . .
H19A H 0.3171 -0.0127 0.4214 0.042 Uiso 1 1 calc R . .
H19B H 0.2656 -0.0182 0.3437 0.042 Uiso 1 1 calc R . .
C20 C 0.2700(3) 0.1148(6) 0.4195(6) 0.036(3) Uani 1 1 d . . .
H20A H 0.2611 0.0817 0.4666 0.043 Uiso 1 1 calc R . .
H20B H 0.2948 0.1725 0.4433 0.043 Uiso 1 1 calc R . .
N10 N 0.2252(2) 0.1595(4) 0.3574(4) 0.0215(18) Uani 1 1 d . . .
C21 C 0.1679(3) 0.1208(6) 0.4417(6) 0.031(3) Uani 1 1 d . . .
H21A H 0.1933 0.0704 0.4754 0.037 Uiso 1 1 calc R . .
H21B H 0.1350 0.0851 0.4217 0.037 Uiso 1 1 calc R . .
H21C H 0.1661 0.1826 0.4769 0.037 Uiso 1 1 calc R . .
C22 C 0.1817(3) 0.1577(5) 0.3673(6) 0.019(2) Uani 1 1 d . . .
N50 N 0.0856(2) 0.4240(5) -0.0016(5) 0.035(2) Uani 1 1 d . . .
C50 C 0.0879(3) 0.5074(6) -0.0294(6) 0.029(2) Uani 1 1 d . . .
S50 S 0.09097(8) 0.62601(16) -0.06837(19) 0.0477(9) Uani 1 1 d . . .
N60 N 0.2750(2) 0.3535(5) 0.3042(5) 0.030(2) Uani 1 1 d . . .
C60 C 0.3097(3) 0.4084(5) 0.3325(6) 0.021(2) Uani 1 1 d . . .
S60 S 0.35868(8) 0.48556(17) 0.37158(17) 0.0393(7) Uani 1 1 d . . .
N70 N 0.0694(3) 0.3402(7) -0.2784(6) 0.067(3) Uani 1 1 d . . .
C70 C 0.0564(3) 0.4248(7) -0.2969(7) 0.041(3) Uani 1 1 d . . .
C71 C 0.0410(4) 0.5324(8) -0.3224(8) 0.064(4) Uani 1 1 d . . .
H71A H 0.0543 0.5542 -0.3673 0.077 Uiso 1 1 calc R . .
H71B H 0.0540 0.5805 -0.2735 0.077 Uiso 1 1 calc R . .
H71C H 0.0042 0.5362 -0.3437 0.077 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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_
_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 N6 92.2(3) . . ?
N1 Cu1 N5 151.7(2) . . ?
N6 Cu1 N5 80.6(3) . . ?
N1 Cu1 N4 80.1(3) . . ?
N6 Cu1 N4 152.8(2) . . ?
N5 Cu1 N4 93.8(3) . . ?
N1 Cu1 N50 111.1(3) . . ?
N6 Cu1 N50 108.0(2) . . ?
N5 Cu1 N50 97.1(3) . . ?
N4 Cu1 N50 99.1(3) . . ?
N7 Cu2 N2 92.6(3) . . ?
N7 Cu2 N10 154.3(2) . . ?
N2 Cu2 N10 79.6(3) . . ?
N7 Cu2 N9 80.0(3) . . ?
N2 Cu2 N9 149.5(2) . . ?
N10 Cu2 N9 94.3(3) . . ?
N7 Cu2 N60 109.1(3) . . ?
N2 Cu2 N60 112.3(2) . . ?
N10 Cu2 N60 96.5(3) . . ?
N9 Cu2 N60 98.0(2) . . ?
N2 N1 C5 103.8(7) . . ?
N2 N1 Cu1 136.4(5) . . ?
C5 N1 Cu1 114.4(6) . . ?
C3 N2 N1 106.5(6) . . ?
C3 N2 Cu2 112.3(5) . . ?
N1 N2 Cu2 131.1(6) . . ?
N2 C3 N3 114.0(7) . . ?
N2 C3 C22 116.6(7) . . ?
N3 C3 C22 128.4(8) . . ?
C5 N3 C3 100.8(6) . . ?
N3 C5 N1 114.9(6) . . ?
N3 C5 C6 130.7(7) . . ?
N1 C5 C6 114.0(9) . . ?
N4 C6 C5 114.4(7) . . ?
N4 C6 C7 128.1(8) . . ?
C5 C6 C7 117.4(9) . . ?
C6 N4 C8 125.6(7) . . ?
C6 N4 Cu1 115.5(5) . . ?
C8 N4 Cu1 118.9(7) . . ?
N4 C8 C9 111.6(7) . . ?
C8 C9 C10 116.3(7) . . ?
N5 C10 C9 110.9(8) . . ?
C12 N5 C10 121.7(8) . . ?
C12 N5 Cu1 116.6(6) . . ?
C10 N5 Cu1 121.6(6) . . ?
N5 C12 C13 111.9(8) . . ?
N5 C12 C11 128.3(8) . . ?
C13 C12 C11 119.7(7) . . ?
N8 C13 N6 113.4(7) . . ?
N8 C13 C12 128.6(8) . . ?
N6 C13 C12 116.6(7) . . ?
C13 N6 N7 106.1(6) . . ?
C13 N6 Cu1 112.2(5) . . ?
N7 N6 Cu1 132.3(6) . . ?
C15 N7 N6 104.9(7) . . ?
C15 N7 Cu2 114.1(6) . . ?
N6 N7 Cu2 134.8(5) . . ?
N8 C15 N7 114.4(7) . . ?
N8 C15 C16 129.4(7) . . ?
N7 C15 C16 115.2(9) . . ?
C15 N8 C13 101.1(7) . . ?
N9 C16 C15 113.8(7) . . ?
N9 C16 C17 128.9(8) . . ?
C15 C16 C17 117.3(10) . . ?
C16 N9 C18 122.2(7) . . ?
C16 N9 Cu2 116.0(5) . . ?
C18 N9 Cu2 121.8(7) . . ?
N9 C18 C19 111.3(6) . . ?
C18 C19 C20 116.0(7) . . ?
N10 C20 C19 109.3(7) . . ?
C22 N10 C20 122.7(7) . . ?
C22 N10 Cu2 117.2(5) . . ?
C20 N10 Cu2 120.0(5) . . ?
N10 C22 C3 111.6(8) . . ?
N10 C22 C21 129.2(7) . . ?
C3 C22 C21 119.2(7) . . ?
C50 N50 Cu1 161.3(7) . . ?
N50 C50 S50 179.7(10) . . ?
C60 N60 Cu2 162.6(6) . . ?
N60 C60 S60 179.4(8) . . ?
N70 C70 C71 177.9(12) . . ?
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 1.947(7) . ?
Cu1 N6 1.977(6) . ?
Cu1 N5 2.003(7) . ?
Cu1 N4 2.034(7) . ?
Cu1 N50 2.095(7) . ?
Cu2 N7 1.964(8) . ?
Cu2 N2 1.989(6) . ?
Cu2 N10 2.010(7) . ?
Cu2 N9 2.028(6) . ?
Cu2 N60 2.107(6) . ?
N1 N2 1.348(9) . ?
N1 C5 1.358(9) . ?
N2 C3 1.331(10) . ?
C3 N3 1.340(9) . ?
C3 C22 1.470(11) . ?
N3 C5 1.322(10) . ?
C5 C6 1.477(12) . ?
C6 N4 1.268(10) . ?
C6 C7 1.498(11) . ?
N4 C8 1.454(11) . ?
C8 C9 1.494(12) . ?
C9 C10 1.536(12) . ?
C10 N5 1.464(11) . ?
N5 C12 1.297(10) . ?
C11 C12 1.484(12) . ?
C12 C13 1.469(11) . ?
C13 N8 1.346(9) . ?
C13 N6 1.346(10) . ?
N6 N7 1.356(9) . ?
N7 C15 1.345(10) . ?
C15 N8 1.342(10) . ?
C15 C16 1.474(12) . ?
C16 N9 1.274(10) . ?
C16 C17 1.502(11) . ?
N9 C18 1.459(11) . ?
C18 C19 1.508(12) . ?
C19 C20 1.529(12) . ?
C20 N10 1.454(10) . ?
N10 C22 1.286(9) . ?
C21 C22 1.491(12) . ?
N50 C50 1.150(9) . ?
C50 S50 1.631(8) . ?
N60 C60 1.158(9) . ?
C60 S60 1.631(8) . ?
N70 C70 1.127(12) . ?
C70 C71 1.433(13) . ?
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
N6 Cu1 N1 N2 6.5(6) . . . . ?
N5 Cu1 N1 N2 80.7(8) . . . . ?
N4 Cu1 N1 N2 160.2(6) . . . . ?
N50 Cu1 N1 N2 -103.8(6) . . . . ?
N6 Cu1 N1 C5 -142.5(5) . . . . ?
N5 Cu1 N1 C5 -68.3(7) . . . . ?
N4 Cu1 N1 C5 11.3(4) . . . . ?
N50 Cu1 N1 C5 107.3(5) . . . . ?
C5 N1 N2 C3 -0.1(7) . . . . ?
Cu1 N1 N2 C3 -151.1(5) . . . . ?
C5 N1 N2 Cu2 141.3(5) . . . . ?
Cu1 N1 N2 Cu2 -9.7(9) . . . . ?
N7 Cu2 N2 C3 143.2(5) . . . . ?
N10 Cu2 N2 C3 -12.1(5) . . . . ?
N9 Cu2 N2 C3 68.6(9) . . . . ?
N60 Cu2 N2 C3 -105.0(5) . . . . ?
N7 Cu2 N2 N1 3.4(6) . . . . ?
N10 Cu2 N2 N1 -151.9(6) . . . . ?
N9 Cu2 N2 N1 -71.2(9) . . . . ?
N60 Cu2 N2 N1 115.3(6) . . . . ?
N1 N2 C3 N3 -1.3(8) . . . . ?
Cu2 N2 C3 N3 -150.7(5) . . . . ?
N1 N2 C3 C22 168.1(6) . . . . ?
Cu2 N2 C3 C22 18.6(8) . . . . ?
N2 C3 N3 C5 2.0(8) . . . . ?
C22 C3 N3 C5 -165.8(7) . . . . ?
C3 N3 C5 N1 -2.1(8) . . . . ?
C3 N3 C5 C6 170.6(7) . . . . ?
N2 N1 C5 N3 1.5(8) . . . . ?
Cu1 N1 C5 N3 160.0(5) . . . . ?
N2 N1 C5 C6 -172.5(6) . . . . ?
Cu1 N1 C5 C6 -14.0(7) . . . . ?
N3 C5 C6 N4 -164.4(7) . . . . ?
N1 C5 C6 N4 8.3(9) . . . . ?
N3 C5 C6 C7 14.3(11) . . . . ?
N1 C5 C6 C7 -173.0(6) . . . . ?
C5 C6 N4 C8 180.0(6) . . . . ?
C7 C6 N4 C8 1.5(12) . . . . ?
C5 C6 N4 Cu1 1.1(8) . . . . ?
C7 C6 N4 Cu1 -177.4(6) . . . . ?
N1 Cu1 N4 C6 -6.8(5) . . . . ?
N6 Cu1 N4 C6 68.5(9) . . . . ?
N5 Cu1 N4 C6 145.4(5) . . . . ?
N50 Cu1 N4 C6 -116.8(5) . . . . ?
N1 Cu1 N4 C8 174.3(6) . . . . ?
N6 Cu1 N4 C8 -110.4(8) . . . . ?
N5 Cu1 N4 C8 -33.5(6) . . . . ?
N50 Cu1 N4 C8 64.3(6) . . . . ?
C6 N4 C8 C9 -124.7(8) . . . . ?
Cu1 N4 C8 C9 54.0(8) . . . . ?
N4 C8 C9 C10 -70.4(10) . . . . ?
C8 C9 C10 N5 66.7(10) . . . . ?
C9 C10 N5 C12 135.0(8) . . . . ?
C9 C10 N5 Cu1 -49.0(9) . . . . ?
N1 Cu1 N5 C12 -75.7(8) . . . . ?
N6 Cu1 N5 C12 1.3(5) . . . . ?
N4 Cu1 N5 C12 -151.9(6) . . . . ?
N50 Cu1 N5 C12 108.4(6) . . . . ?
N1 Cu1 N5 C10 108.1(7) . . . . ?
N6 Cu1 N5 C10 -174.9(6) . . . . ?
N4 Cu1 N5 C10 31.9(6) . . . . ?
N50 Cu1 N5 C10 -67.8(6) . . . . ?
C10 N5 C12 C13 -177.3(7) . . . . ?
Cu1 N5 C12 C13 6.5(8) . . . . ?
C10 N5 C12 C11 1.9(12) . . . . ?
Cu1 N5 C12 C11 -174.3(6) . . . . ?
N5 C12 C13 N8 150.4(8) . . . . ?
C11 C12 C13 N8 -28.8(12) . . . . ?
N5 C12 C13 N6 -15.1(10) . . . . ?
C11 C12 C13 N6 165.6(7) . . . . ?
N8 C13 N6 N7 -0.7(8) . . . . ?
C12 C13 N6 N7 167.0(6) . . . . ?
N8 C13 N6 Cu1 -151.7(5) . . . . ?
C12 C13 N6 Cu1 16.1(8) . . . . ?
N1 Cu1 N6 C13 143.0(5) . . . . ?
N5 Cu1 N6 C13 -9.5(5) . . . . ?
N4 Cu1 N6 C13 70.5(10) . . . . ?
N50 Cu1 N6 C13 -104.0(5) . . . . ?
N1 Cu1 N6 N7 2.1(6) . . . . ?
N5 Cu1 N6 N7 -150.4(6) . . . . ?
N4 Cu1 N6 N7 -70.4(10) . . . . ?
N50 Cu1 N6 N7 115.1(6) . . . . ?
C13 N6 N7 C15 -0.8(7) . . . . ?
Cu1 N6 N7 C15 141.8(5) . . . . ?
C13 N6 N7 Cu2 -150.1(6) . . . . ?
Cu1 N6 N7 Cu2 -7.5(9) . . . . ?
N2 Cu2 N7 C15 -142.6(5) . . . . ?
N10 Cu2 N7 C15 -71.3(7) . . . . ?
N9 Cu2 N7 C15 7.7(5) . . . . ?
N60 Cu2 N7 C15 102.7(5) . . . . ?
N2 Cu2 N7 N6 4.7(6) . . . . ?
N10 Cu2 N7 N6 76.0(8) . . . . ?
N9 Cu2 N7 N6 155.0(6) . . . . ?
N60 Cu2 N7 N6 -110.0(6) . . . . ?
N6 N7 C15 N8 2.1(8) . . . . ?
Cu2 N7 C15 N8 158.7(5) . . . . ?
N6 N7 C15 C16 -167.6(6) . . . . ?
Cu2 N7 C15 C16 -11.0(7) . . . . ?
N7 C15 N8 C13 -2.4(8) . . . . ?
C16 C15 N8 C13 165.5(7) . . . . ?
N6 C13 N8 C15 1.8(8) . . . . ?
C12 C13 N8 C15 -164.1(8) . . . . ?
N8 C15 C16 N9 -159.3(7) . . . . ?
N7 C15 C16 N9 8.6(9) . . . . ?
N8 C15 C16 C17 18.1(11) . . . . ?
N7 C15 C16 C17 -174.0(6) . . . . ?
C15 C16 N9 C18 176.4(6) . . . . ?
C17 C16 N9 C18 -0.7(11) . . . . ?
C15 C16 N9 Cu2 -2.0(7) . . . . ?
C17 C16 N9 Cu2 -179.0(6) . . . . ?
N7 Cu2 N9 C16 -3.0(5) . . . . ?
N2 Cu2 N9 C16 75.0(8) . . . . ?
N10 Cu2 N9 C16 151.7(5) . . . . ?
N60 Cu2 N9 C16 -111.1(5) . . . . ?
N7 Cu2 N9 C18 178.7(6) . . . . ?
N2 Cu2 N9 C18 -103.4(8) . . . . ?
N10 Cu2 N9 C18 -26.6(6) . . . . ?
N60 Cu2 N9 C18 70.6(6) . . . . ?
C16 N9 C18 C19 -133.1(7) . . . . ?
Cu2 N9 C18 C19 45.1(8) . . . . ?
N9 C18 C19 C20 -68.2(9) . . . . ?
C18 C19 C20 N10 73.4(9) . . . . ?
C19 C20 N10 C22 123.1(8) . . . . ?
C19 C20 N10 Cu2 -54.4(8) . . . . ?
N7 Cu2 N10 C22 -70.4(8) . . . . ?
N2 Cu2 N10 C22 3.8(5) . . . . ?
N9 Cu2 N10 C22 -146.1(5) . . . . ?
N60 Cu2 N10 C22 115.3(5) . . . . ?
N7 Cu2 N10 C20 107.3(7) . . . . ?
N2 Cu2 N10 C20 -178.6(6) . . . . ?
N9 Cu2 N10 C20 31.5(6) . . . . ?
N60 Cu2 N10 C20 -67.0(6) . . . . ?
C20 N10 C22 C3 -172.9(6) . . . . ?
Cu2 N10 C22 C3 4.7(7) . . . . ?
C20 N10 C22 C21 5.1(11) . . . . ?
Cu2 N10 C22 C21 -177.3(6) . . . . ?
N2 C3 C22 N10 -15.6(9) . . . . ?
N3 C3 C22 N10 152.0(7) . . . . ?
N2 C3 C22 C21 166.1(7) . . . . ?
N3 C3 C22 C21 -26.3(11) . . . . ?
N1 Cu1 N50 C50 114(2) . . . . ?
N6 Cu1 N50 C50 15(2) . . . . ?
N5 Cu1 N50 C50 -68(2) . . . . ?
N4 Cu1 N50 C50 -163(2) . . . . ?
Cu1 N50 C50 S50 -131(100) . . . . ?
N7 Cu2 N60 C60 -79(2) . . . . ?
N2 Cu2 N60 C60 180(2) . . . . ?
N10 Cu2 N60 C60 98(2) . . . . ?
N9 Cu2 N60 C60 3(2) . . . . ?
Cu2 N60 C60 S60 45(100) . . . . ?
