#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:16:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179835 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013126.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_7013126
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            'C21 H27 Cl Cu2 N12 O4 S'
_chemical_formula_weight         706.14
_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                 118.727(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.854(6)
_cell_length_b                   11.891(4)
_cell_length_c                   16.280(5)
_cell_measurement_temperature    168(2)
_cell_volume                     2861.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART area detector'
_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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35477
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   Semi-empirical(SADABS)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0848
_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)+(0.0000P)²+14.5929P] where
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                4064
_reflns_number_total             5770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304658c.txt
_cod_data_source_block           uber#2
_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_cell_volume        2861.0(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013126
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 0.19053(5) 1.22547(7) 0.19462(5) 0.0222(2) Uani 1 1 d . . .
Cu2 Cu 0.17221(5) 0.92669(7) 0.30417(5) 0.0223(2) Uani 1 1 d . . .
N1 N 0.1271(3) 1.0834(4) 0.1389(3) 0.0209(12) Uani 1 1 d . . .
N2 N 0.1192(3) 0.9854(4) 0.1753(3) 0.0212(12) Uani 1 1 d . . .
N3 N 0.1058(4) 0.9480(4) 0.0327(4) 0.0259(13) Uani 1 1 d . . .
N4 N 0.1816(4) 1.2357(4) 0.0653(4) 0.0258(13) Uani 1 1 d . . .
N5 N 0.3033(4) 1.3244(4) 0.2567(4) 0.0258(13) Uani 1 1 d . . .
N6 N 0.2483(3) 1.1644(4) 0.3229(4) 0.0214(12) Uani 1 1 d . . .
N7 N 0.2428(3) 1.0647(4) 0.3580(3) 0.0196(11) Uani 1 1 d . . .
N8 N 0.3848(3) 1.1310(5) 0.4509(4) 0.0260(13) Uani 1 1 d . . .
N9 N 0.2714(3) 0.8648(4) 0.4264(4) 0.0232(12) Uani 1 1 d . . .
N10 N 0.1413(3) 0.7810(5) 0.2340(4) 0.0268(13) Uani 1 1 d . . .
C3 C 0.1063(4) 0.9068(5) 0.1106(4) 0.0216(14) Uani 1 1 d . . .
C5 C 0.1189(4) 1.0584(6) 0.0541(4) 0.0263(15) Uani 1 1 d . . .
C6 C 0.1412(4) 1.1523(6) 0.0081(4) 0.0271(16) Uani 1 1 d . . .
C7 C 0.1217(5) 1.1445(6) -0.0918(4) 0.0312(17) Uani 1 1 d . . .
H7A H 0.0885 1.2116 -0.1260 0.037 Uiso 1 1 calc R . .
H7B H 0.0850 1.0774 -0.1209 0.037 Uiso 1 1 calc R . .
H7C H 0.1787 1.1393 -0.0938 0.037 Uiso 1 1 calc R . .
C8 C 0.2177(5) 1.3332(6) 0.0380(5) 0.0328(17) Uani 1 1 d . . .
H8A H 0.1731 1.3575 -0.0259 0.039 Uiso 1 1 calc R . .
H8B H 0.2738 1.3111 0.0371 0.039 Uiso 1 1 calc R . .
C9 C 0.2379(5) 1.4308(6) 0.1057(5) 0.0318(16) Uani 1 1 d . . .
H9A H 0.1833 1.4448 0.1123 0.038 Uiso 1 1 calc R . .
H9B H 0.2483 1.4988 0.0771 0.038 Uiso 1 1 calc R . .
C10 C 0.3191(5) 1.4167(6) 0.2047(5) 0.0359(18) Uani 1 1 d . . .
H10A H 0.3742 1.4001 0.1996 0.043 Uiso 1 1 calc R . .
H10B H 0.3294 1.4880 0.2399 0.043 Uiso 1 1 calc R . .
C11 C 0.4492(4) 1.3608(6) 0.4017(5) 0.0343(17) Uani 1 1 d . . .
H11A H 0.4381 1.4418 0.4016 0.041 Uiso 1 1 calc R . .
H11B H 0.4900 1.3474 0.3756 0.041 Uiso 1 1 calc R . .
H11C H 0.4769 1.3324 0.4661 0.041 Uiso 1 1 calc R . .
C12 C 0.3610(4) 1.3010(5) 0.3431(5) 0.0258(15) Uani 1 1 d . . .
C13 C 0.3343(4) 1.2011(5) 0.3792(4) 0.0234(15) Uani 1 1 d . . .
C15 C 0.3246(4) 1.0459(5) 0.4336(4) 0.0206(14) Uani 1 1 d . . .
C16 C 0.3371(4) 0.9323(6) 0.4759(4) 0.0246(15) Uani 1 1 d . . .
C17 C 0.4225(4) 0.9062(6) 0.5644(5) 0.0344(18) Uani 1 1 d . . .
H17A H 0.4093 0.8526 0.6020 0.041 Uiso 1 1 calc R . .
H17B H 0.4471 0.9756 0.6003 0.041 Uiso 1 1 calc R . .
H17C H 0.4669 0.8734 0.5488 0.041 Uiso 1 1 calc R . .
C18 C 0.2724(5) 0.7445(5) 0.4514(5) 0.0293(16) Uani 1 1 d . . .
H18A H 0.2835 0.7388 0.5167 0.035 Uiso 1 1 calc R . .
H18B H 0.3223 0.7055 0.4475 0.035 Uiso 1 1 calc R . .
C19 C 0.1815(5) 0.6867(6) 0.3849(5) 0.0323(17) Uani 1 1 d . . .
H19A H 0.1811 0.6112 0.4104 0.039 Uiso 1 1 calc R . .
H19B H 0.1320 0.7306 0.3857 0.039 Uiso 1 1 calc R . .
C20 C 0.1605(5) 0.6731(6) 0.2830(5) 0.0346(18) Uani 1 1 d . . .
H20A H 0.2129 0.6374 0.2814 0.042 Uiso 1 1 calc R . .
H20B H 0.1077 0.6227 0.2501 0.042 Uiso 1 1 calc R . .
C21 C 0.0922(5) 0.6944(6) 0.0759(5) 0.0368(18) Uani 1 1 d . . .
H21A H 0.0586 0.6356 0.0884 0.044 Uiso 1 1 calc R . .
H21B H 0.1486 0.6629 0.0823 0.044 Uiso 1 1 calc R . .
H21C H 0.0553 0.7230 0.0121 0.044 Uiso 1 1 calc R . .
C22 C 0.1135(4) 0.7885(5) 0.1444(5) 0.0244(15) Uani 1 1 d . . .
S50 S 0.05398(12) 0.98686(15) 0.35571(14) 0.0328(4) Uani 1 1 d . . .
C50 C -0.0280(4) 0.8957(5) 0.3321(4) 0.0206(14) Uani 1 1 d . . .
N50 N -0.0865(4) 0.8337(5) 0.3181(4) 0.0319(14) Uani 1 1 d . . .
Cl1 Cl 0.38239(14) 0.78335(19) 0.26622(14) 0.0478(5) Uani 1 1 d . . .
O11 O 0.3401(5) 0.8831(6) 0.2770(6) 0.095(3) Uani 1 1 d . . .
O12 O 0.4560(4) 0.8133(5) 0.2488(5) 0.0666(19) Uani 1 1 d . . .
O13 O 0.4132(5) 0.7130(8) 0.3468(5) 0.103(3) Uani 1 1 d . . .
O14 O 0.3156(4) 0.7206(6) 0.1882(4) 0.0698(19) Uani 1 1 d . . .
N60 N 0.3338(5) 1.4569(7) 0.5019(6) 0.065(2) Uani 1 1 d . . .
C60 C 0.3656(6) 1.4392(7) 0.5806(7) 0.050(2) Uani 1 1 d . . .
C61 C 0.4074(7) 1.4144(8) 0.6797(7) 0.072(3) Uani 1 1 d . . .
H41A H 0.4344 1.3391 0.6913 0.086 Uiso 1 1 calc R . .
H41B H 0.3615 1.4170 0.7003 0.086 Uiso 1 1 calc R . .
H41C H 0.4546 1.4701 0.7147 0.086 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
N6 Cu1 N1 93.1(2) . . y
N6 Cu1 N4 150.4(2) . . y
N1 Cu1 N4 79.7(2) . . y
N6 Cu1 N5 79.6(2) . . y
N1 Cu1 N5 153.0(2) . . y
N4 Cu1 N5 93.8(2) . . y
N6 Cu1 N50 107.1(2) . 2 y
N1 Cu1 N50 103.7(2) . 2 y
N4 Cu1 N50 102.6(2) . 2 y
N5 Cu1 N50 103.3(2) . 2 y
N7 Cu2 N2 92.6(2) . . y
N7 Cu2 N10 155.8(2) . . y
N2 Cu2 N10 80.7(2) . . y
N7 Cu2 N9 80.2(2) . . y
N2 Cu2 N9 155.9(2) . . y
N10 Cu2 N9 96.4(2) . . y
N7 Cu2 S50 91.13(15) . . y
N2 Cu2 S50 102.70(15) . . y
N10 Cu2 S50 113.04(15) . . y
N9 Cu2 S50 100.43(15) . . y
N2 N1 C5 106.1(5) . . ?
N2 N1 Cu1 133.4(4) . . ?
C5 N1 Cu1 115.1(4) . . ?
N1 N2 C3 105.7(5) . . ?
N1 N2 Cu2 133.4(4) . . ?
C3 N2 Cu2 114.0(4) . . ?
C5 N3 C3 100.6(5) . . ?
C6 N4 C8 122.2(6) . . ?
C6 N4 Cu1 116.4(4) . . ?
C8 N4 Cu1 121.4(4) . . ?
C12 N5 C10 121.9(6) . . ?
C12 N5 Cu1 116.6(4) . . ?
C10 N5 Cu1 121.5(4) . . ?
N7 N6 C13 105.5(5) . . ?
N7 N6 Cu1 132.7(4) . . ?
C13 N6 Cu1 114.8(4) . . ?
N6 N7 C15 106.5(5) . . ?
N6 N7 Cu2 134.4(4) . . ?
C15 N7 Cu2 113.6(4) . . ?
C13 N8 C15 100.5(5) . . ?
C16 N9 C18 122.4(6) . . ?
C16 N9 Cu2 116.3(4) . . ?
C18 N9 Cu2 121.0(4) . . ?
C22 N10 C20 122.5(6) . . ?
C22 N10 Cu2 115.7(5) . . ?
C20 N10 Cu2 121.3(4) . . ?
N2 C3 N3 114.0(6) . . ?
N2 C3 C22 114.3(5) . . ?
N3 C3 C22 130.4(6) . . ?
N3 C5 N1 113.7(6) . . ?
N3 C5 C6 130.5(6) . . ?
N1 C5 C6 114.9(6) . . ?
N4 C6 C5 112.5(6) . . ?
N4 C6 C7 126.0(6) . . ?
C5 C6 C7 121.5(6) . . ?
N4 C8 C9 111.3(5) . . ?
C8 C9 C10 116.8(6) . . ?
N5 C10 C9 111.3(6) . . ?
N5 C12 C13 112.8(6) . . ?
N5 C12 C11 125.7(6) . . ?
C13 C12 C11 121.4(6) . . ?
N8 C13 N6 114.0(6) . . ?
N8 C13 C12 130.5(6) . . ?
N6 C13 C12 114.6(5) . . ?
N7 C15 N8 113.4(5) . . ?
N7 C15 C16 115.3(5) . . ?
N8 C15 C16 130.9(6) . . ?
N9 C16 C15 112.9(5) . . ?
N9 C16 C17 127.6(6) . . ?
C15 C16 C17 119.3(6) . . ?
N9 C18 C19 111.1(5) . . ?
C20 C19 C18 116.1(6) . . ?
N10 C20 C19 111.9(5) . . ?
N10 C22 C3 113.5(6) . . ?
N10 C22 C21 127.7(6) . . ?
C3 C22 C21 118.8(6) . . ?
C50 S50 Cu2 115.4(2) . . ?
N50 C50 S50 177.2(6) . . ?
C50 N50 Cu1 174.6(5) . 2_545 ?
O13 Cl1 O11 110.8(5) . . ?
O13 Cl1 O14 107.0(5) . . ?
O11 Cl1 O14 108.2(4) . . ?
O13 Cl1 O12 111.0(4) . . ?
O11 Cl1 O12 110.1(4) . . ?
O14 Cl1 O12 109.6(4) . . ?
N60 C60 C61 178.4(11) . . ?
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 N6 1.970(5) . y
Cu1 N1 1.972(5) . y
Cu1 N4 2.040(5) . y
Cu1 N5 2.043(5) . y
Cu1 N50 2.104(6) 2 y
Cu2 N7 1.969(5) . y
Cu2 N2 1.971(5) . y
Cu2 N10 2.002(6) . y
Cu2 N9 2.025(5) . y
Cu2 S50 2.607(2) . y
N1 N2 1.342(7) . ?
N1 C5 1.353(8) . ?
N2 C3 1.345(8) . ?
N3 C5 1.348(8) . ?
N3 C3 1.356(8) . ?
N4 C6 1.306(8) . ?
N4 C8 1.474(8) . ?
N5 C12 1.298(8) . ?
N5 C10 1.486(8) . ?
N6 N7 1.338(7) . ?
N6 C13 1.362(8) . ?
N7 C15 1.355(8) . ?
N8 C13 1.352(8) . ?
N8 C15 1.362(7) . ?
N9 C16 1.290(8) . ?
N9 C18 1.484(8) . ?
N10 C22 1.303(8) . ?
N10 C20 1.463(8) . ?
C3 C22 1.493(9) . ?
C5 C6 1.489(9) . ?
C6 C7 1.500(9) . ?
C8 C9 1.522(9) . ?
C9 C10 1.542(10) . ?
C11 C12 1.504(9) . ?
C12 C13 1.488(9) . ?
C15 C16 1.485(9) . ?
C16 C17 1.500(9) . ?
C18 C19 1.549(9) . ?
C19 C20 1.530(9) . ?
C21 C22 1.498(9) . ?
S50 C50 1.649(6) . ?
C50 N50 1.162(8) . ?
N50 Cu1 2.104(6) 2_545 ?
Cl1 O13 1.427(7) . ?
Cl1 O11 1.437(7) . ?
Cl1 O14 1.437(6) . ?
Cl1 O12 1.444(5) . ?
N60 C60 1.146(10) . ?
C60 C61 1.447(12) . ?
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 5.5(5) . . . . ?
N4 Cu1 N1 N2 156.6(6) . . . . ?
N5 Cu1 N1 N2 78.6(7) . . . . ?
N50 Cu1 N1 N2 -102.9(5) 2 . . . ?
N6 Cu1 N1 C5 -144.2(4) . . . . ?
N4 Cu1 N1 C5 6.8(4) . . . . ?
N5 Cu1 N1 C5 -71.2(7) . . . . ?
N50 Cu1 N1 C5 107.4(5) 2 . . . ?
C5 N1 N2 C3 -0.3(6) . . . . ?
Cu1 N1 N2 C3 -152.0(5) . . . . ?
C5 N1 N2 Cu2 147.6(5) . . . . ?
Cu1 N1 N2 Cu2 -4.0(8) . . . . ?
N7 Cu2 N2 N1 -1.3(5) . . . . ?
N10 Cu2 N2 N1 -157.8(6) . . . . ?
N9 Cu2 N2 N1 -72.9(8) . . . . ?
S50 Cu2 N2 N1 90.5(5) . . . . ?
N7 Cu2 N2 C3 144.7(4) . . . . ?
N10 Cu2 N2 C3 -11.8(4) . . . . ?
N9 Cu2 N2 C3 73.1(7) . . . . ?
S50 Cu2 N2 C3 -123.5(4) . . . . ?
N6 Cu1 N4 C6 78.6(6) . . . . ?
N1 Cu1 N4 C6 0.5(4) . . . . ?
N5 Cu1 N4 C6 154.1(5) . . . . ?
N50 Cu1 N4 C6 -101.4(5) 2 . . . ?
N6 Cu1 N4 C8 -102.5(6) . . . . ?
N1 Cu1 N4 C8 179.5(5) . . . . ?
N5 Cu1 N4 C8 -27.0(5) . . . . ?
N50 Cu1 N4 C8 77.6(5) 2 . . . ?
N6 Cu1 N5 C12 4.2(5) . . . . ?
N1 Cu1 N5 C12 -72.1(7) . . . . ?
N4 Cu1 N5 C12 -146.7(5) . . . . ?
N50 Cu1 N5 C12 109.4(5) 2 . . . ?
N6 Cu1 N5 C10 -177.1(5) . . . . ?
N1 Cu1 N5 C10 106.7(6) . . . . ?
N4 Cu1 N5 C10 32.0(5) . . . . ?
N50 Cu1 N5 C10 -71.8(5) 2 . . . ?
N1 Cu1 N6 N7 -2.3(5) . . . . ?
N4 Cu1 N6 N7 -76.9(7) . . . . ?
N5 Cu1 N6 N7 -156.1(5) . . . . ?
N50 Cu1 N6 N7 103.1(5) 2 . . . ?
N1 Cu1 N6 C13 143.4(4) . . . . ?
N4 Cu1 N6 C13 68.8(6) . . . . ?
N5 Cu1 N6 C13 -10.4(4) . . . . ?
N50 Cu1 N6 C13 -111.2(4) 2 . . . ?
C13 N6 N7 C15 0.4(6) . . . . ?
Cu1 N6 N7 C15 148.4(5) . . . . ?
C13 N6 N7 Cu2 -150.7(5) . . . . ?
Cu1 N6 N7 Cu2 -2.7(8) . . . . ?
N2 Cu2 N7 N6 4.6(5) . . . . ?
N10 Cu2 N7 N6 77.7(8) . . . . ?
N9 Cu2 N7 N6 161.5(6) . . . . ?
S50 Cu2 N7 N6 -98.1(5) . . . . ?
N2 Cu2 N7 C15 -145.0(4) . . . . ?
N10 Cu2 N7 C15 -71.9(7) . . . . ?
N9 Cu2 N7 C15 11.8(4) . . . . ?
S50 Cu2 N7 C15 112.2(4) . . . . ?
N7 Cu2 N9 C16 -7.7(4) . . . . ?
N2 Cu2 N9 C16 66.5(7) . . . . ?
N10 Cu2 N9 C16 148.1(4) . . . . ?
S50 Cu2 N9 C16 -97.0(4) . . . . ?
N7 Cu2 N9 C18 178.9(5) . . . . ?
N2 Cu2 N9 C18 -107.0(6) . . . . ?
N10 Cu2 N9 C18 -25.4(5) . . . . ?
S50 Cu2 N9 C18 89.5(4) . . . . ?
N7 Cu2 N10 C22 -67.8(7) . . . . ?
N2 Cu2 N10 C22 7.8(5) . . . . ?
N9 Cu2 N10 C22 -148.0(5) . . . . ?
S50 Cu2 N10 C22 107.7(4) . . . . ?
N7 Cu2 N10 C20 104.3(6) . . . . ?
N2 Cu2 N10 C20 179.9(5) . . . . ?
N9 Cu2 N10 C20 24.1(5) . . . . ?
S50 Cu2 N10 C20 -80.2(5) . . . . ?
N1 N2 C3 N3 0.4(7) . . . . ?
Cu2 N2 C3 N3 -154.6(4) . . . . ?
N1 N2 C3 C22 168.9(5) . . . . ?
Cu2 N2 C3 C22 13.8(6) . . . . ?
C5 N3 C3 N2 -0.4(7) . . . . ?
C5 N3 C3 C22 -166.5(6) . . . . ?
C3 N3 C5 N1 0.1(7) . . . . ?
C3 N3 C5 C6 168.4(6) . . . . ?
N2 N1 C5 N3 0.1(7) . . . . ?
Cu1 N1 C5 N3 157.7(4) . . . . ?
N2 N1 C5 C6 -170.0(5) . . . . ?
Cu1 N1 C5 C6 -12.4(7) . . . . ?
C8 N4 C6 C5 174.2(5) . . . . ?
Cu1 N4 C6 C5 -6.9(7) . . . . ?
C8 N4 C6 C7 -2.9(10) . . . . ?
Cu1 N4 C6 C7 176.1(5) . . . . ?
N3 C5 C6 N4 -155.5(7) . . . . ?
N1 C5 C6 N4 12.6(8) . . . . ?
N3 C5 C6 C7 21.7(10) . . . . ?
N1 C5 C6 C7 -170.2(6) . . . . ?
C6 N4 C8 C9 164.6(6) . . . . ?
Cu1 N4 C8 C9 -14.3(7) . . . . ?
N4 C8 C9 C10 70.6(7) . . . . ?
C12 N5 C10 C9 -176.7(6) . . . . ?
Cu1 N5 C10 C9 4.6(7) . . . . ?
C8 C9 C10 N5 -64.9(8) . . . . ?
C10 N5 C12 C13 -176.3(5) . . . . ?
Cu1 N5 C12 C13 2.4(7) . . . . ?
C10 N5 C12 C11 -0.1(10) . . . . ?
Cu1 N5 C12 C11 178.6(5) . . . . ?
C15 N8 C13 N6 1.7(7) . . . . ?
C15 N8 C13 C12 -167.2(6) . . . . ?
N7 N6 C13 N8 -1.4(7) . . . . ?
Cu1 N6 C13 N8 -156.0(4) . . . . ?
N7 N6 C13 C12 169.3(5) . . . . ?
Cu1 N6 C13 C12 14.8(7) . . . . ?
N5 C12 C13 N8 157.7(6) . . . . ?
C11 C12 C13 N8 -18.7(10) . . . . ?
N5 C12 C13 N6 -11.2(8) . . . . ?
C11 C12 C13 N6 172.4(6) . . . . ?
N6 N7 C15 N8 0.6(7) . . . . ?
Cu2 N7 C15 N8 158.5(4) . . . . ?
N6 N7 C15 C16 -172.2(5) . . . . ?
Cu2 N7 C15 C16 -14.4(6) . . . . ?
C13 N8 C15 N7 -1.4(7) . . . . ?
C13 N8 C15 C16 170.1(6) . . . . ?
C18 N9 C16 C15 175.5(5) . . . . ?
Cu2 N9 C16 C15 2.1(7) . . . . ?
C18 N9 C16 C17 -1.0(10) . . . . ?
Cu2 N9 C16 C17 -174.3(5) . . . . ?
N7 C15 C16 N9 8.1(8) . . . . ?
N8 C15 C16 N9 -163.3(6) . . . . ?
N7 C15 C16 C17 -175.2(5) . . . . ?
N8 C15 C16 C17 13.5(10) . . . . ?
C16 N9 C18 C19 174.9(6) . . . . ?
Cu2 N9 C18 C19 -12.0(7) . . . . ?
N9 C18 C19 C20 67.6(7) . . . . ?
C22 N10 C20 C19 -173.4(6) . . . . ?
Cu2 N10 C20 C19 15.0(8) . . . . ?
C18 C19 C20 N10 -69.8(8) . . . . ?
C20 N10 C22 C3 -174.6(6) . . . . ?
Cu2 N10 C22 C3 -2.6(7) . . . . ?
C20 N10 C22 C21 3.2(10) . . . . ?
Cu2 N10 C22 C21 175.2(5) . . . . ?
N2 C3 C22 N10 -7.4(8) . . . . ?
N3 C3 C22 N10 158.6(6) . . . . ?
N2 C3 C22 C21 174.6(6) . . . . ?
N3 C3 C22 C21 -19.3(10) . . . . ?
N7 Cu2 S50 C50 -177.7(3) . . . . ?
N2 Cu2 S50 C50 89.4(3) . . . . ?
N10 Cu2 S50 C50 4.2(3) . . . . ?
N9 Cu2 S50 C50 -97.5(3) . . . . ?
Cu2 S50 C50 N50 163(13) . . . . ?
S50 C50 N50 Cu1 -25(18) . . . 2_545 ?
