#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:16:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179835 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013125.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_7013125
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_moiety         'C19 H24 Cu2 N11 S, C3 H7 N O, Cl O4'
_chemical_formula_sum            'C22 H31 Cl Cu2 N12 O5 S'
_chemical_formula_weight         738.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.506(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.297(6)
_cell_length_b                   11.743(4)
_cell_length_c                   16.131(6)
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.15
_cell_volume                     3027.0(19)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38745
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.792776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            bluegreen
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+2.3994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                4431
_reflns_number_total             6163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304658c.txt
_cod_data_source_block           cute
_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.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_cell_volume        3027.1(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34071(2) 0.41716(3) 0.21332(3) 0.02177(11) Uani 1 1 d . . .
Cu2 Cu 0.32195(2) 0.72062(3) 0.32253(3) 0.02142(11) Uani 1 1 d . . .
N1 N 0.27068(16) 0.5524(2) 0.16666(17) 0.0191(6) Uani 1 1 d . . .
N2 N 0.26639(16) 0.6549(2) 0.20100(17) 0.0204(6) Uani 1 1 d . . .
N3 N 0.13814(17) 0.6137(2) 0.09739(18) 0.0252(6) Uani 1 1 d . . .
N4 N 0.24621(17) 0.3483(2) 0.10818(17) 0.0246(6) Uani 1 1 d . . .
N5 N 0.37543(17) 0.2731(2) 0.28335(18) 0.0249(6) Uani 1 1 d . . .
N6 N 0.39142(16) 0.4800(2) 0.33535(17) 0.0212(6) Uani 1 1 d . . .
N7 N 0.38136(16) 0.5789(2) 0.37134(17) 0.0212(6) Uani 1 1 d . . .
N8 N 0.40559(17) 0.4444(2) 0.47850(17) 0.0249(6) Uani 1 1 d . . .
N9 N 0.33211(17) 0.7330(2) 0.45191(18) 0.0248(6) Uani 1 1 d . . .
N10 N 0.21798(18) 0.8185(2) 0.27517(19) 0.0264(6) Uani 1 1 d . . .
C3 C 0.1863(2) 0.6890(3) 0.1588(2) 0.0226(7) Uani 1 1 d . . .
C5 C 0.1940(2) 0.5292(3) 0.1063(2) 0.0216(7) Uani 1 1 d . . .
C6 C 0.1824(2) 0.4123(3) 0.0697(2) 0.0247(7) Uani 1 1 d . . .
C7 C 0.1005(2) 0.3777(3) -0.0019(3) 0.0409(10) Uani 1 1 d . . .
H7A H 0.1108 0.3404 -0.0510 0.061 Uiso 1 1 calc R . .
H7B H 0.0657 0.4454 -0.0248 0.061 Uiso 1 1 calc R . .
H7C H 0.0716 0.3248 0.0235 0.061 Uiso 1 1 calc R . .
C8 C 0.2470(2) 0.2266(3) 0.0859(2) 0.0345(9) Uani 1 1 d . . .
H8A H 0.2324 0.2185 0.0206 0.041 Uiso 1 1 calc R . .
H8B H 0.2042 0.1858 0.1012 0.041 Uiso 1 1 calc R . .
C9 C 0.3321(3) 0.1732(3) 0.1363(3) 0.0413(10) Uani 1 1 d . . .
H9A H 0.3746 0.2189 0.1239 0.050 Uiso 1 1 calc R . .
H9B H 0.3321 0.0962 0.1112 0.050 Uiso 1 1 calc R . .
C10 C 0.3601(2) 0.1618(3) 0.2377(2) 0.0344(9) Uani 1 1 d . . .
H10A H 0.3165 0.1206 0.2515 0.041 Uiso 1 1 calc R . .
H10B H 0.4121 0.1160 0.2612 0.041 Uiso 1 1 calc R . .
C11 C 0.4270(2) 0.1899(3) 0.4375(2) 0.0346(9) Uani 1 1 d . . .
H11A H 0.3766 0.1558 0.4409 0.052 Uiso 1 1 calc R . .
H11B H 0.4621 0.2211 0.4963 0.052 Uiso 1 1 calc R . .
H11C H 0.4585 0.1316 0.4201 0.052 Uiso 1 1 calc R . .
C12 C 0.4027(2) 0.2830(3) 0.3696(2) 0.0254(7) Uani 1 1 d . . .
C13 C 0.40508(19) 0.4017(3) 0.3998(2) 0.0222(7) Uani 1 1 d . . .
C15 C 0.3895(2) 0.5546(3) 0.4563(2) 0.0217(7) Uani 1 1 d . . .
C16 C 0.3679(2) 0.6492(3) 0.5042(2) 0.0247(7) Uani 1 1 d . . .
C17 C 0.3855(2) 0.6413(3) 0.6027(2) 0.0325(8) Uani 1 1 d . . .
H17A H 0.4118 0.7120 0.6324 0.049 Uiso 1 1 calc R . .
H17B H 0.4233 0.5771 0.6287 0.049 Uiso 1 1 calc R . .
H17C H 0.3329 0.6295 0.6111 0.049 Uiso 1 1 calc R . .
C18 C 0.2990(2) 0.8315(3) 0.4837(2) 0.0342(9) Uani 1 1 d . . .
H18A H 0.3407 0.8568 0.5423 0.041 Uiso 1 1 calc R . .
H18B H 0.2476 0.8088 0.4926 0.041 Uiso 1 1 calc R . .
C19 C 0.2792(2) 0.9288(3) 0.4176(3) 0.0366(9) Uani 1 1 d . . .
H19A H 0.3295 0.9438 0.4041 0.044 Uiso 1 1 calc R . .
H19B H 0.2690 0.9976 0.4474 0.044 Uiso 1 1 calc R . .
C20 C 0.2044(2) 0.9135(3) 0.3281(3) 0.0360(9) Uani 1 1 d . . .
H20A H 0.1533 0.8985 0.3401 0.043 Uiso 1 1 calc R . .
H20B H 0.1954 0.9848 0.2929 0.043 Uiso 1 1 calc R . .
C21 C 0.0813(2) 0.8508(3) 0.1486(3) 0.0379(9) Uani 1 1 d . . .
H21A H 0.0542 0.8675 0.1907 0.057 Uiso 1 1 calc R . .
H21B H 0.0448 0.8017 0.1004 0.057 Uiso 1 1 calc R . .
H21C H 0.0916 0.9221 0.1230 0.057 Uiso 1 1 calc R . .
C22 C 0.1626(2) 0.7916(3) 0.1972(2) 0.0269(8) Uani 1 1 d . . .
N50 N 0.41704(19) 0.8304(2) 0.32065(19) 0.0303(7) Uani 1 1 d . . .
C50 C 0.4749(2) 0.8877(3) 0.3347(2) 0.0230(7) Uani 1 1 d . . .
S50 S 0.55583(6) 0.97451(8) 0.35793(6) 0.0296(2) Uani 1 1 d . . .
Cl1 Cl 0.16765(6) 0.26952(9) 0.29996(7) 0.0418(2) Uani 1 1 d . . .
O11 O 0.2038(2) 0.3726(3) 0.2851(3) 0.0742(11) Uani 1 1 d . . .
O12 O 0.2280(2) 0.2091(3) 0.3739(2) 0.0651(9) Uani 1 1 d . . .
O13 O 0.09478(17) 0.2931(3) 0.3194(2) 0.0536(8) Uani 1 1 d . . .
O14 O 0.1477(2) 0.1960(4) 0.2230(2) 0.0883(12) Uani 1 1 d . . .
N60 N 0.0931(2) 0.6153(3) 0.3751(2) 0.0481(9) Uani 1 1 d . . .
O60 O 0.1867(2) 0.5839(3) 0.5184(2) 0.0740(10) Uani 1 1 d . . .
C60 C 0.1575(3) 0.5624(4) 0.4364(4) 0.0594(13) Uani 1 1 d . . .
H60 H 0.1836 0.5033 0.4162 0.071 Uiso 1 1 calc R . .
C61 C 0.0573(3) 0.5792(4) 0.2810(3) 0.0530(12) Uani 1 1 d . . .
H61A H 0.0925 0.5195 0.2711 0.080 Uiso 1 1 calc R . .
H61B H 0.0549 0.6445 0.2422 0.080 Uiso 1 1 calc R . .
H61C H 0.0007 0.5495 0.2667 0.080 Uiso 1 1 calc R . .
C62 C 0.0491(3) 0.7052(5) 0.4011(4) 0.0747(16) Uani 1 1 d . . .
H62A H 0.0868 0.7398 0.4574 0.112 Uiso 1 1 calc R . .
H62B H 0.0004 0.6731 0.4096 0.112 Uiso 1 1 calc R . .
H62C H 0.0306 0.7634 0.3540 0.112 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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 93.07(11) . . ?
N1 Cu1 N5 155.57(11) . . ?
N6 Cu1 N5 80.16(11) . . ?
N1 Cu1 N4 79.62(11) . . ?
N6 Cu1 N4 153.93(11) . . ?
N5 Cu1 N4 96.17(11) . . ?
N1 Cu1 S50 92.86(8) . 2_645 ?
N6 Cu1 S50 103.30(8) . 2_645 ?
N5 Cu1 S50 111.52(8) . 2_645 ?
N4 Cu1 S50 102.03(8) . 2_645 ?
N7 Cu2 N2 92.77(11) . . ?
N7 Cu2 N10 152.89(11) . . ?
N2 Cu2 N10 79.80(11) . . ?
N7 Cu2 N9 79.73(11) . . ?
N2 Cu2 N9 149.72(11) . . ?
N10 Cu2 N9 93.56(11) . . ?
N7 Cu2 N50 103.57(12) . . ?
N2 Cu2 N50 108.12(11) . . ?
N10 Cu2 N50 103.52(12) . . ?
N9 Cu2 N50 102.16(11) . . ?
C5 N1 N2 106.7(3) . . ?
C5 N1 Cu1 114.1(2) . . ?
N2 N1 Cu1 133.8(2) . . ?
N1 N2 C3 105.5(2) . . ?
N1 N2 Cu2 132.6(2) . . ?
C3 N2 Cu2 113.6(2) . . ?
C3 N3 C5 100.8(3) . . ?
C6 N4 C8 122.5(3) . . ?
C6 N4 Cu1 116.2(2) . . ?
C8 N4 Cu1 120.8(2) . . ?
C12 N5 C10 122.7(3) . . ?
C12 N5 Cu1 116.1(2) . . ?
C10 N5 Cu1 120.8(2) . . ?
C13 N6 N7 105.8(3) . . ?
C13 N6 Cu1 113.4(2) . . ?
N7 N6 Cu1 132.6(2) . . ?
N6 N7 C15 106.0(3) . . ?
N6 N7 Cu2 134.3(2) . . ?
C15 N7 Cu2 115.0(2) . . ?
C15 N8 C13 100.3(3) . . ?
C16 N9 C18 121.8(3) . . ?
C16 N9 Cu2 116.6(2) . . ?
C18 N9 Cu2 121.6(2) . . ?
C22 N10 C20 121.5(3) . . ?
C22 N10 Cu2 116.7(2) . . ?
C20 N10 Cu2 121.8(2) . . ?
N2 C3 N3 113.7(3) . . ?
N2 C3 C22 115.2(3) . . ?
N3 C3 C22 130.3(3) . . ?
N1 C5 N3 113.4(3) . . ?
N1 C5 C6 115.1(3) . . ?
N3 C5 C6 131.1(3) . . ?
N4 C6 C5 113.0(3) . . ?
N4 C6 C7 126.7(3) . . ?
C5 C6 C7 120.1(3) . . ?
N4 C8 C9 111.6(3) . . ?
C8 C9 C10 117.2(3) . . ?
N5 C10 C9 112.4(3) . . ?
N5 C12 C13 113.2(3) . . ?
N5 C12 C11 127.6(3) . . ?
C13 C12 C11 119.2(3) . . ?
N6 C13 N8 114.0(3) . . ?
N6 C13 C12 114.8(3) . . ?
N8 C13 C12 130.2(3) . . ?
N8 C15 N7 113.8(3) . . ?
N8 C15 C16 130.7(3) . . ?
N7 C15 C16 114.9(3) . . ?
N9 C16 C15 112.7(3) . . ?
N9 C16 C17 126.2(3) . . ?
C15 C16 C17 121.1(3) . . ?
N9 C18 C19 111.2(3) . . ?
C18 C19 C20 117.2(3) . . ?
N10 C20 C19 111.6(3) . . ?
N10 C22 C3 112.6(3) . . ?
N10 C22 C21 126.4(3) . . ?
C3 C22 C21 121.0(3) . . ?
C50 N50 Cu2 168.7(3) . . ?
N50 C50 S50 176.9(3) . . ?
C50 S50 Cu1 114.38(12) . 2_655 ?
O11 Cl1 O12 109.5(2) . . ?
O11 Cl1 O13 110.58(18) . . ?
O12 Cl1 O13 109.49(19) . . ?
O11 Cl1 O14 109.8(2) . . ?
O12 Cl1 O14 106.1(2) . . ?
O13 Cl1 O14 111.3(2) . . ?
C60 N60 C62 120.5(4) . . ?
C60 N60 C61 122.5(4) . . ?
C62 N60 C61 116.7(4) . . ?
O60 C60 N60 125.3(5) . . ?
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 1.964(3) . ?
Cu1 N6 1.967(3) . ?
Cu1 N5 1.995(3) . ?
Cu1 N4 2.020(3) . ?
Cu1 S50 2.5595(11) 2_645 ?
Cu2 N7 1.956(3) . ?
Cu2 N2 1.980(3) . ?
Cu2 N10 2.022(3) . ?
Cu2 N9 2.032(3) . ?
Cu2 N50 2.100(3) . ?
N1 C5 1.339(4) . ?
N1 N2 1.339(3) . ?
N2 C3 1.349(4) . ?
N3 C3 1.352(4) . ?
N3 C5 1.353(4) . ?
N4 C6 1.282(4) . ?
N4 C8 1.475(4) . ?
N5 C12 1.292(4) . ?
N5 C10 1.474(4) . ?
N6 C13 1.339(4) . ?
N6 N7 1.339(3) . ?
N7 C15 1.354(4) . ?
N8 C15 1.343(4) . ?
N8 C13 1.362(4) . ?
N9 C16 1.290(4) . ?
N9 C18 1.467(4) . ?
N10 C22 1.295(4) . ?
N10 C20 1.477(4) . ?
C3 C22 1.483(5) . ?
C5 C6 1.478(4) . ?
C6 C7 1.501(5) . ?
C8 C9 1.519(5) . ?
C9 C10 1.523(5) . ?
C11 C12 1.490(5) . ?
C12 C13 1.472(5) . ?
C15 C16 1.479(5) . ?
C16 C17 1.502(4) . ?
C18 C19 1.511(5) . ?
C19 C20 1.537(5) . ?
C21 C22 1.493(5) . ?
N50 C50 1.154(4) . ?
C50 S50 1.654(4) . ?
S50 Cu1 2.5595(11) 2_655 ?
Cl1 O11 1.424(3) . ?
Cl1 O12 1.436(3) . ?
Cl1 O13 1.437(3) . ?
Cl1 O14 1.442(4) . ?
N60 C60 1.328(6) . ?
N60 C62 1.454(6) . ?
N60 C61 1.466(5) . ?
O60 C60 1.247(6) . ?
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 C5 -142.2(2) . . . . ?
N5 Cu1 N1 C5 -69.4(4) . . . . ?
N4 Cu1 N1 C5 12.6(2) . . . . ?
S50 Cu1 N1 C5 114.3(2) 2_645 . . . ?
N6 Cu1 N1 N2 7.6(3) . . . . ?
N5 Cu1 N1 N2 80.4(4) . . . . ?
N4 Cu1 N1 N2 162.4(3) . . . . ?
S50 Cu1 N1 N2 -95.9(3) 2_645 . . . ?
C5 N1 N2 C3 -0.3(3) . . . . ?
Cu1 N1 N2 C3 -151.6(2) . . . . ?
C5 N1 N2 Cu2 144.6(2) . . . . ?
Cu1 N1 N2 Cu2 -6.7(4) . . . . ?
N7 Cu2 N2 N1 -1.3(3) . . . . ?
N10 Cu2 N2 N1 -155.1(3) . . . . ?
N9 Cu2 N2 N1 -75.6(4) . . . . ?
N50 Cu2 N2 N1 103.9(3) . . . . ?
N7 Cu2 N2 C3 141.4(2) . . . . ?
N10 Cu2 N2 C3 -12.3(2) . . . . ?
N9 Cu2 N2 C3 67.2(3) . . . . ?
N50 Cu2 N2 C3 -113.3(2) . . . . ?
N1 Cu1 N4 C6 -9.5(2) . . . . ?
N6 Cu1 N4 C6 66.0(4) . . . . ?
N5 Cu1 N4 C6 146.2(2) . . . . ?
S50 Cu1 N4 C6 -100.2(2) 2_645 . . . ?
N1 Cu1 N4 C8 178.3(3) . . . . ?
N6 Cu1 N4 C8 -106.2(3) . . . . ?
N5 Cu1 N4 C8 -26.0(3) . . . . ?
S50 Cu1 N4 C8 87.6(2) 2_645 . . . ?
N1 Cu1 N5 C12 -67.2(4) . . . . ?
N6 Cu1 N5 C12 8.3(2) . . . . ?
N4 Cu1 N5 C12 -145.7(2) . . . . ?
S50 Cu1 N5 C12 108.8(2) 2_645 . . . ?
N1 Cu1 N5 C10 105.2(3) . . . . ?
N6 Cu1 N5 C10 -179.3(3) . . . . ?
N4 Cu1 N5 C10 26.8(3) . . . . ?
S50 Cu1 N5 C10 -78.7(3) 2_645 . . . ?
N1 Cu1 N6 C13 142.9(2) . . . . ?
N5 Cu1 N6 C13 -13.4(2) . . . . ?
N4 Cu1 N6 C13 70.5(3) . . . . ?
S50 Cu1 N6 C13 -123.4(2) 2_645 . . . ?
N1 Cu1 N6 N7 -0.5(3) . . . . ?
N5 Cu1 N6 N7 -156.8(3) . . . . ?
N4 Cu1 N6 N7 -72.9(4) . . . . ?
S50 Cu1 N6 N7 93.2(3) 2_645 . . . ?
C13 N6 N7 C15 -0.1(3) . . . . ?
Cu1 N6 N7 C15 145.3(2) . . . . ?
C13 N6 N7 Cu2 -153.4(2) . . . . ?
Cu1 N6 N7 Cu2 -8.1(4) . . . . ?
N2 Cu2 N7 N6 8.6(3) . . . . ?
N10 Cu2 N7 N6 81.5(4) . . . . ?
N9 Cu2 N7 N6 159.1(3) . . . . ?
N50 Cu2 N7 N6 -100.8(3) . . . . ?
N2 Cu2 N7 C15 -143.0(2) . . . . ?
N10 Cu2 N7 C15 -70.1(3) . . . . ?
N9 Cu2 N7 C15 7.5(2) . . . . ?
N50 Cu2 N7 C15 107.6(2) . . . . ?
N7 Cu2 N9 C16 -1.5(2) . . . . ?
N2 Cu2 N9 C16 76.2(3) . . . . ?
N10 Cu2 N9 C16 152.1(2) . . . . ?
N50 Cu2 N9 C16 -103.3(2) . . . . ?
N7 Cu2 N9 C18 179.6(3) . . . . ?
N2 Cu2 N9 C18 -102.7(3) . . . . ?
N10 Cu2 N9 C18 -26.9(3) . . . . ?
N50 Cu2 N9 C18 77.8(3) . . . . ?
N7 Cu2 N10 C22 -70.4(4) . . . . ?
N2 Cu2 N10 C22 5.5(2) . . . . ?
N9 Cu2 N10 C22 -144.7(3) . . . . ?
N50 Cu2 N10 C22 111.9(3) . . . . ?
N7 Cu2 N10 C20 107.5(3) . . . . ?
N2 Cu2 N10 C20 -176.6(3) . . . . ?
N9 Cu2 N10 C20 33.2(3) . . . . ?
N50 Cu2 N10 C20 -70.3(3) . . . . ?
N1 N2 C3 N3 -0.8(4) . . . . ?
Cu2 N2 C3 N3 -153.3(2) . . . . ?
N1 N2 C3 C22 169.5(3) . . . . ?
Cu2 N2 C3 C22 17.1(3) . . . . ?
C5 N3 C3 N2 1.4(3) . . . . ?
C5 N3 C3 C22 -167.1(3) . . . . ?
N2 N1 C5 N3 1.2(3) . . . . ?
Cu1 N1 C5 N3 158.9(2) . . . . ?
N2 N1 C5 C6 -171.8(2) . . . . ?
Cu1 N1 C5 C6 -14.1(3) . . . . ?
C3 N3 C5 N1 -1.6(3) . . . . ?
C3 N3 C5 C6 170.0(3) . . . . ?
C8 N4 C6 C5 176.6(3) . . . . ?
Cu1 N4 C6 C5 4.6(4) . . . . ?
C8 N4 C6 C7 -0.1(5) . . . . ?
Cu1 N4 C6 C7 -172.1(3) . . . . ?
N1 C5 C6 N4 6.2(4) . . . . ?
N3 C5 C6 N4 -165.3(3) . . . . ?
N1 C5 C6 C7 -176.9(3) . . . . ?
N3 C5 C6 C7 11.6(5) . . . . ?
C6 N4 C8 C9 175.9(3) . . . . ?
Cu1 N4 C8 C9 -12.5(4) . . . . ?
N4 C8 C9 C10 67.6(4) . . . . ?
C12 N5 C10 C9 -177.3(3) . . . . ?
Cu1 N5 C10 C9 10.7(4) . . . . ?
C8 C9 C10 N5 -67.0(4) . . . . ?
C10 N5 C12 C13 -174.1(3) . . . . ?
Cu1 N5 C12 C13 -1.8(4) . . . . ?
C10 N5 C12 C11 3.2(5) . . . . ?
Cu1 N5 C12 C11 175.5(3) . . . . ?
N7 N6 C13 N8 -0.7(4) . . . . ?
Cu1 N6 C13 N8 -153.6(2) . . . . ?
N7 N6 C13 C12 169.4(3) . . . . ?
Cu1 N6 C13 C12 16.5(3) . . . . ?
C15 N8 C13 N6 1.2(3) . . . . ?
C15 N8 C13 C12 -167.0(3) . . . . ?
N5 C12 C13 N6 -9.7(4) . . . . ?
C11 C12 C13 N6 172.7(3) . . . . ?
N5 C12 C13 N8 158.4(3) . . . . ?
C11 C12 C13 N8 -19.1(5) . . . . ?
C13 N8 C15 N7 -1.2(3) . . . . ?
C13 N8 C15 C16 169.3(3) . . . . ?
N6 N7 C15 N8 0.9(4) . . . . ?
Cu2 N7 C15 N8 160.1(2) . . . . ?
N6 N7 C15 C16 -171.2(3) . . . . ?
Cu2 N7 C15 C16 -11.9(3) . . . . ?
C18 N9 C16 C15 174.7(3) . . . . ?
Cu2 N9 C16 C15 -4.3(4) . . . . ?
C18 N9 C16 C17 -3.6(5) . . . . ?
Cu2 N9 C16 C17 177.4(3) . . . . ?
N8 C15 C16 N9 -159.9(3) . . . . ?
N7 C15 C16 N9 10.5(4) . . . . ?
N8 C15 C16 C17 18.6(5) . . . . ?
N7 C15 C16 C17 -171.1(3) . . . . ?
C16 N9 C18 C19 166.5(3) . . . . ?
Cu2 N9 C18 C19 -14.6(4) . . . . ?
N9 C18 C19 C20 69.9(4) . . . . ?
C22 N10 C20 C19 -179.7(3) . . . . ?
Cu2 N10 C20 C19 2.6(4) . . . . ?
C18 C19 C20 N10 -63.1(4) . . . . ?
C20 N10 C22 C3 -176.0(3) . . . . ?
Cu2 N10 C22 C3 1.8(4) . . . . ?
C20 N10 C22 C21 2.2(5) . . . . ?
Cu2 N10 C22 C21 -180.0(3) . . . . ?
N2 C3 C22 N10 -12.5(4) . . . . ?
N3 C3 C22 N10 155.9(3) . . . . ?
N2 C3 C22 C21 169.2(3) . . . . ?
N3 C3 C22 C21 -22.4(5) . . . . ?
N7 Cu2 N50 C50 -60.0(15) . . . . ?
N2 Cu2 N50 C50 -157.5(14) . . . . ?
N10 Cu2 N50 C50 119.0(14) . . . . ?
N9 Cu2 N50 C50 22.3(15) . . . . ?
Cu2 N50 C50 S50 -67(7) . . . . ?
N50 C50 S50 Cu1 -177(100) . . . 2_655 ?
C62 N60 C60 O60 -1.1(8) . . . . ?
C61 N60 C60 O60 -174.6(4) . . . . ?
