#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:16:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179835 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013124.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_7013124
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            'C38 H50 Cl2 Cu4 N22 O9 S2'
_chemical_formula_weight         1348.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.925(4)
_cell_angle_beta                 96.256(4)
_cell_angle_gamma                112.461(4)
_cell_formula_units_Z            2
_cell_length_a                   12.203(3)
_cell_length_b                   15.172(4)
_cell_length_c                   15.802(4)
_cell_measurement_temperature    168(2)
_cell_volume                     2573.1(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28660
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         3.700
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0382
_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)+(0.0605P)²+5.1108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                8911
_reflns_number_total             10278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304658c.txt
_cod_data_source_block           cutd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2572.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.36024(3) 0.20395(3) 0.44498(2) 0.01715(10) Uani 1 1 d . . .
Cu2 Cu 0.65051(3) 0.18543(3) 0.35364(2) 0.01771(10) Uani 1 1 d . . .
N1 N 0.4572(2) 0.26594(19) 0.36578(17) 0.0178(5) Uani 1 1 d . . .
N2 N 0.5568(2) 0.26224(19) 0.33986(16) 0.0175(5) Uani 1 1 d . . .
N3 N 0.5694(2) 0.4160(2) 0.35093(18) 0.0207(5) Uani 1 1 d . . .
N4 N 0.3264(2) 0.3255(2) 0.45876(18) 0.0208(6) Uani 1 1 d . . .
N5 N 0.3314(2) 0.1882(2) 0.56387(18) 0.0215(6) Uani 1 1 d . . .
N6 N 0.4598(2) 0.13230(19) 0.46460(17) 0.0177(5) Uani 1 1 d . . .
N7 N 0.5524(2) 0.12234(19) 0.43212(17) 0.0175(5) Uani 1 1 d . . .
N8 N 0.5767(2) 0.1132(2) 0.57139(17) 0.0205(5) Uani 1 1 d . . .
N9 N 0.7699(2) 0.1493(2) 0.41642(18) 0.0207(5) Uani 1 1 d . . .
N10 N 0.7768(2) 0.3010(2) 0.32781(17) 0.0189(5) Uani 1 1 d . . .
C3 C 0.6218(3) 0.3519(2) 0.33262(19) 0.0185(6) Uani 1 1 d . . .
C5 C 0.4675(3) 0.3580(2) 0.3727(2) 0.0191(6) Uani 1 1 d . . .
C6 C 0.3793(3) 0.3854(2) 0.4157(2) 0.0205(6) Uani 1 1 d . . .
C7 C 0.3619(3) 0.4750(3) 0.4065(2) 0.0278(7) Uani 1 1 d . . .
H7A H 0.2882 0.4544 0.3614 0.033 Uiso 1 1 calc R . .
H7B H 0.4322 0.5188 0.3885 0.033 Uiso 1 1 calc R . .
H7C H 0.3539 0.5109 0.4637 0.033 Uiso 1 1 calc R . .
C8 C 0.2358(3) 0.3362(3) 0.5097(2) 0.0268(7) Uani 1 1 d . . .
H8A H 0.1537 0.2868 0.4762 0.032 Uiso 1 1 calc R . .
H8B H 0.2381 0.4035 0.5173 0.032 Uiso 1 1 calc R . .
C9 C 0.2599(4) 0.3211(3) 0.5999(3) 0.0327(8) Uani 1 1 d . . .
H9A H 0.2059 0.3403 0.6349 0.039 Uiso 1 1 calc R . .
H9B H 0.3444 0.3680 0.6303 0.039 Uiso 1 1 calc R . .
C10 C 0.2435(3) 0.2178(3) 0.6037(3) 0.0301(8) Uani 1 1 d . . .
H10A H 0.2532 0.2169 0.6665 0.036 Uiso 1 1 calc R . .
H10B H 0.1603 0.1690 0.5719 0.036 Uiso 1 1 calc R . .
C11 C 0.3946(3) 0.1332(3) 0.6900(2) 0.0311(8) Uani 1 1 d . . .
H11A H 0.4092 0.1947 0.7351 0.037 Uiso 1 1 calc R . .
H11B H 0.4585 0.1115 0.7045 0.037 Uiso 1 1 calc R . .
H11C H 0.3155 0.0812 0.6886 0.037 Uiso 1 1 calc R . .
C12 C 0.3953(3) 0.1515(2) 0.6016(2) 0.0207(6) Uani 1 1 d . . .
C13 C 0.4770(3) 0.1277(2) 0.5477(2) 0.0188(6) Uani 1 1 d . . .
C15 C 0.6206(3) 0.1123(2) 0.4974(2) 0.0182(6) Uani 1 1 d . . .
C16 C 0.7412(3) 0.1200(2) 0.4838(2) 0.0211(6) Uani 1 1 d . . .
C17 C 0.8200(3) 0.1002(3) 0.5479(2) 0.0303(8) Uani 1 1 d . . .
H17A H 0.7701 0.0586 0.5808 0.036 Uiso 1 1 calc R . .
H17B H 0.8792 0.1634 0.5896 0.036 Uiso 1 1 calc R . .
H17C H 0.8629 0.0653 0.5157 0.036 Uiso 1 1 calc R . .
C18 C 0.8919(3) 0.1718(3) 0.3985(2) 0.0279(7) Uani 1 1 d . . .
H18A H 0.9057 0.1104 0.3879 0.033 Uiso 1 1 calc R . .
H18B H 0.9531 0.2215 0.4516 0.033 Uiso 1 1 calc R . .
C19 C 0.9096(3) 0.2112(3) 0.3196(2) 0.0276(7) Uani 1 1 d . . .
H19A H 0.8482 0.1606 0.2671 0.033 Uiso 1 1 calc R . .
H19B H 0.9905 0.2187 0.3083 0.033 Uiso 1 1 calc R . .
C20 C 0.9011(3) 0.3100(3) 0.3264(2) 0.0247(7) Uani 1 1 d . . .
H20A H 0.9572 0.3603 0.3814 0.030 Uiso 1 1 calc R . .
H20B H 0.9268 0.3334 0.2752 0.030 Uiso 1 1 calc R . .
C21 C 0.8231(3) 0.4658(3) 0.3031(2) 0.0283(7) Uani 1 1 d . . .
H21A H 0.7714 0.4904 0.2729 0.034 Uiso 1 1 calc R . .
H21B H 0.8783 0.4545 0.2658 0.034 Uiso 1 1 calc R . .
H21C H 0.8704 0.5152 0.3601 0.034 Uiso 1 1 calc R . .
C22 C 0.7460(3) 0.3709(2) 0.31901(19) 0.0197(6) Uani 1 1 d . . .
Cu3 Cu -0.14715(3) 0.25763(3) 0.04791(2) 0.01892(10) Uani 1 1 d . . .
Cu4 Cu 0.16052(3) 0.21541(3) 0.10383(2) 0.02089(10) Uani 1 1 d . . .
N11 N -0.0922(2) 0.1554(2) -0.00471(17) 0.0184(5) Uani 1 1 d . . .
N12 N 0.0046(2) 0.13664(19) 0.01565(17) 0.0183(5) Uani 1 1 d . . .
N13 N -0.0588(2) 0.0805(2) -0.13150(18) 0.0229(6) Uani 1 1 d . . .
N14 N -0.2464(2) 0.2080(2) -0.07633(18) 0.0250(6) Uani 1 1 d . . .
N15 N -0.1459(3) 0.3941(2) 0.0641(2) 0.0265(6) Uani 1 1 d . . .
N16 N 0.0147(2) 0.3419(2) 0.12770(17) 0.0197(5) Uani 1 1 d . . .
N17 N 0.1163(2) 0.3284(2) 0.14210(17) 0.0210(6) Uani 1 1 d . . .
N18 N 0.1721(3) 0.4896(2) 0.15137(19) 0.0276(6) Uani 1 1 d . . .
N19 N 0.3263(2) 0.3303(2) 0.13629(18) 0.0269(6) Uani 1 1 d . . .
N20 N 0.2116(3) 0.1286(2) 0.01599(19) 0.0246(6) Uani 1 1 d . . .
C23 C 0.0222(3) 0.0932(2) -0.0611(2) 0.0200(6) Uani 1 1 d . . .
C25 C -0.1271(3) 0.1217(2) -0.0925(2) 0.0207(6) Uani 1 1 d . . .
C26 C -0.2220(3) 0.1469(3) -0.1320(2) 0.0251(7) Uani 1 1 d . . .
C27 C -0.2753(4) 0.1042(4) -0.2291(2) 0.0398(10) Uani 1 1 d . . .
H27A H -0.3594 0.0552 -0.2388 0.048 Uiso 1 1 calc R . .
H27B H -0.2278 0.0716 -0.2577 0.048 Uiso 1 1 calc R . .
H27C H -0.2740 0.1576 -0.2549 0.048 Uiso 1 1 calc R . .
C28 C -0.3371(4) 0.2444(4) -0.1027(3) 0.0407(10) Uani 1 1 d . . .
H28A H -0.4152 0.1868 -0.1332 0.049 Uiso 1 1 calc R . .
H28B H -0.3097 0.2831 -0.1451 0.049 Uiso 1 1 calc R . .
C29 C -0.3564(4) 0.3097(3) -0.0229(3) 0.0378(9) Uani 1 1 d . . .
H29A H -0.4264 0.3233 -0.0432 0.045 Uiso 1 1 calc R . .
H29B H -0.3793 0.2710 0.0201 0.045 Uiso 1 1 calc R . .
C30 C -0.2512(4) 0.4080(3) 0.0258(3) 0.0367(9) Uani 1 1 d . . .
H30A H -0.2279 0.4484 -0.0159 0.044 Uiso 1 1 calc R . .
H30B H -0.2766 0.4448 0.0739 0.044 Uiso 1 1 calc R . .
C31 C -0.0178(4) 0.5761(3) 0.1230(3) 0.0443(11) Uani 1 1 d . . .
H31A H -0.0628 0.5860 0.0735 0.053 Uiso 1 1 calc R . .
H31B H 0.0695 0.6145 0.1295 0.053 Uiso 1 1 calc R . .
H31C H -0.0421 0.5986 0.1780 0.053 Uiso 1 1 calc R . .
C32 C -0.0451(3) 0.4684(3) 0.1051(2) 0.0286(8) Uani 1 1 d . . .
C33 C 0.0506(3) 0.4379(2) 0.1331(2) 0.0247(7) Uani 1 1 d . . .
C35 C 0.2081(3) 0.4168(2) 0.1552(2) 0.0235(7) Uani 1 1 d . . .
C36 C 0.3299(3) 0.4173(3) 0.1573(2) 0.0292(8) Uani 1 1 d . . .
C37 C 0.4394(4) 0.5130(3) 0.1770(3) 0.0439(10) Uani 1 1 d . . .
H37A H 0.4619 0.5237 0.1212 0.053 Uiso 1 1 calc R . .
H37B H 0.5069 0.5105 0.2147 0.053 Uiso 1 1 calc R . .
H37C H 0.4216 0.5679 0.2081 0.053 Uiso 1 1 calc R . .
C38 C 0.4353(3) 0.3136(3) 0.1249(2) 0.0352(9) Uani 1 1 d . . .
H38A H 0.5028 0.3585 0.1763 0.042 Uiso 1 1 calc R . .
H38B H 0.4597 0.3299 0.0706 0.042 Uiso 1 1 calc R . .
C39 C 0.4131(3) 0.2067(4) 0.1173(3) 0.0396(10) Uani 1 1 d . . .
H39A H 0.3740 0.1873 0.1660 0.047 Uiso 1 1 calc R . .
H39B H 0.4926 0.2029 0.1262 0.047 Uiso 1 1 calc R . .
C40 C 0.3345(3) 0.1314(3) 0.0295(3) 0.0362(9) Uani 1 1 d . . .
H40A H 0.3726 0.1496 -0.0200 0.043 Uiso 1 1 calc R . .
H40B H 0.3289 0.0645 0.0292 0.043 Uiso 1 1 calc R . .
C41 C 0.1562(4) 0.0210(3) -0.1384(3) 0.0329(8) Uani 1 1 d . . .
H41A H 0.1481 -0.0431 -0.1300 0.039 Uiso 1 1 calc R . .
H41B H 0.2378 0.0569 -0.1475 0.039 Uiso 1 1 calc R . .
H41C H 0.0956 0.0094 -0.1906 0.039 Uiso 1 1 calc R . .
C42 C 0.1367(3) 0.0811(2) -0.0585(2) 0.0236(7) Uani 1 1 d . . .
S50 S 0.15155(7) 0.08315(6) 0.35760(5) 0.02266(17) Uani 1 1 d . . .
C50 C 0.1568(3) 0.1319(2) 0.2746(2) 0.0195(6) Uani 1 1 d . . .
N50 N 0.1584(3) 0.1655(2) 0.21618(19) 0.0275(6) Uani 1 1 d . . .
S60 S 0.57661(8) 0.05521(6) 0.19826(6) 0.02651(18) Uani 1 1 d . . .
C60 C 0.6622(3) 0.1303(2) 0.1480(2) 0.0216(7) Uani 1 1 d . . .
N60 N 0.7243(3) 0.1846(2) 0.11486(19) 0.0254(6) Uani 1 1 d . . .
Cl1 Cl -0.27949(8) 0.66554(7) 0.10348(6) 0.0329(2) Uani 1 1 d . . .
O11 O -0.2549(3) 0.6332(3) 0.1782(2) 0.0475(7) Uani 1 1 d . . .
O12 O -0.1763(3) 0.6973(3) 0.0646(2) 0.0507(8) Uani 1 1 d . . .
O13 O -0.3723(3) 0.5797(3) 0.0373(2) 0.0693(11) Uani 1 1 d . . .
O14 O -0.3251(5) 0.7383(3) 0.1240(3) 0.0811(13) Uani 1 1 d . . .
Cl2 Cl 0.15661(9) 0.59320(7) 0.43194(6) 0.0372(2) Uani 1 1 d . . .
O21 O 0.2809(3) 0.6646(2) 0.4594(2) 0.0442(7) Uani 1 1 d . . .
O22 O 0.1314(3) 0.5354(2) 0.34128(18) 0.0432(7) Uani 1 1 d . . .
O23 O 0.0789(3) 0.6433(3) 0.4449(3) 0.0584(9) Uani 1 1 d . . .
O24 O 0.1378(3) 0.5263(2) 0.4855(2) 0.0505(8) Uani 1 1 d . . .
O50 O -0.0270(5) 0.8199(5) 0.2812(3) 0.0493(17) Uani 0.50 1 d P . .
H50A H -0.0888 0.7807 0.2411 0.059 Uiso 0.50 1 d P . .
H50B H -0.0054 0.8558 0.2470 0.059 Uiso 0.50 1 d P . .
O60 O 0.3446(5) 0.6821(3) 0.2837(3) 0.0360(13) Uani 0.50 1 d P . .
H60A H 0.3299 0.6611 0.3285 0.043 Uiso 0.50 1 d P . .
H60B H 0.2890 0.6958 0.2640 0.043 Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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
N6 Cu1 N1 92.41(11) . . ?
N6 Cu1 N5 80.93(11) . . ?
N1 Cu1 N5 153.57(11) . . ?
N6 Cu1 N4 154.66(11) . . ?
N1 Cu1 N4 80.16(11) . . ?
N5 Cu1 N4 94.96(11) . . ?
N6 Cu1 S50 109.97(8) . . ?
N1 Cu1 S50 109.69(8) . . ?
N5 Cu1 S50 96.58(8) . . ?
N4 Cu1 S50 95.32(8) . . ?
N2 Cu2 N7 92.16(11) . . ?
N2 Cu2 N9 156.10(11) . . ?
N7 Cu2 N9 81.32(11) . . ?
N2 Cu2 N10 80.75(11) . . ?
N7 Cu2 N10 152.74(11) . . ?
N9 Cu2 N10 94.54(11) . . ?
N2 Cu2 S60 101.21(8) . . ?
N7 Cu2 S60 106.90(8) . . ?
N9 Cu2 S60 102.69(8) . . ?
N10 Cu2 S60 100.31(8) . . ?
C5 N1 N2 106.1(3) . . ?
C5 N1 Cu1 112.9(2) . . ?
N2 N1 Cu1 132.5(2) . . ?
C3 N2 N1 106.1(2) . . ?
C3 N2 Cu2 113.9(2) . . ?
N1 N2 Cu2 135.1(2) . . ?
C3 N3 C5 100.4(3) . . ?
C6 N4 C8 123.8(3) . . ?
C6 N4 Cu1 116.4(2) . . ?
C8 N4 Cu1 119.5(2) . . ?
C12 N5 C10 123.5(3) . . ?
C12 N5 Cu1 115.5(2) . . ?
C10 N5 Cu1 121.0(2) . . ?
C13 N6 N7 106.3(2) . . ?
C13 N6 Cu1 112.6(2) . . ?
N7 N6 Cu1 134.5(2) . . ?
C15 N7 N6 105.9(3) . . ?
C15 N7 Cu2 111.3(2) . . ?
N6 N7 Cu2 132.9(2) . . ?
C15 N8 C13 101.1(3) . . ?
C16 N9 C18 121.1(3) . . ?
C16 N9 Cu2 114.8(2) . . ?
C18 N9 Cu2 123.2(2) . . ?
C22 N10 C20 121.5(3) . . ?
C22 N10 Cu2 115.9(2) . . ?
C20 N10 Cu2 122.4(2) . . ?
N2 C3 N3 113.8(3) . . ?
N2 C3 C22 115.8(3) . . ?
N3 C3 C22 129.7(3) . . ?
N1 C5 N3 113.4(3) . . ?
N1 C5 C6 115.9(3) . . ?
N3 C5 C6 129.9(3) . . ?
N4 C6 C5 112.2(3) . . ?
N4 C6 C7 127.9(3) . . ?
C5 C6 C7 119.9(3) . . ?
N4 C8 C9 111.2(3) . . ?
C8 C9 C10 118.1(3) . . ?
N5 C10 C9 111.8(3) . . ?
N5 C12 C13 113.0(3) . . ?
N5 C12 C11 127.2(3) . . ?
C13 C12 C11 119.8(3) . . ?
N6 C13 N8 113.1(3) . . ?
N6 C13 C12 116.0(3) . . ?
N8 C13 C12 130.4(3) . . ?
N7 C15 N8 113.6(3) . . ?
N7 C15 C16 115.8(3) . . ?
N8 C15 C16 129.5(3) . . ?
N9 C16 C15 113.8(3) . . ?
N9 C16 C17 125.6(3) . . ?
C15 C16 C17 120.5(3) . . ?
N9 C18 C19 112.7(3) . . ?
C18 C19 C20 116.7(3) . . ?
N10 C20 C19 111.8(3) . . ?
N10 C22 C3 112.7(3) . . ?
N10 C22 C21 126.9(3) . . ?
C3 C22 C21 120.2(3) . . ?
N11 Cu3 N16 91.50(11) . . ?
N11 Cu3 N14 80.13(11) . . ?
N16 Cu3 N14 146.40(11) . . ?
N11 Cu3 N15 150.78(11) . . ?
N16 Cu3 N15 79.73(12) . . ?
N14 Cu3 N15 91.83(12) . . ?
N11 Cu3 N60 102.85(11) . 1_455 ?
N16 Cu3 N60 112.43(11) . 1_455 ?
N14 Cu3 N60 101.17(12) . 1_455 ?
N15 Cu3 N60 106.27(12) . 1_455 ?
N17 Cu4 N12 91.84(11) . . ?
N17 Cu4 N20 152.40(11) . . ?
N12 Cu4 N20 80.25(11) . . ?
N17 Cu4 N19 79.84(12) . . ?
N12 Cu4 N19 147.18(11) . . ?
N20 Cu4 N19 92.54(12) . . ?
N17 Cu4 N50 101.53(11) . . ?
N12 Cu4 N50 111.04(11) . . ?
N20 Cu4 N50 105.99(12) . . ?
N19 Cu4 N50 101.74(12) . . ?
C25 N11 N12 105.6(3) . . ?
C25 N11 Cu3 113.1(2) . . ?
N12 N11 Cu3 135.4(2) . . ?
C23 N12 N11 106.0(2) . . ?
C23 N12 Cu4 110.9(2) . . ?
N11 N12 Cu4 132.1(2) . . ?
C23 N13 C25 101.0(3) . . ?
C26 N14 C28 122.2(3) . . ?
C26 N14 Cu3 115.9(2) . . ?
C28 N14 Cu3 121.9(2) . . ?
C32 N15 C30 121.7(3) . . ?
C32 N15 Cu3 116.0(2) . . ?
C30 N15 Cu3 122.2(3) . . ?
C33 N16 N17 105.8(3) . . ?
C33 N16 Cu3 112.4(2) . . ?
N17 N16 Cu3 132.7(2) . . ?
C35 N17 N16 106.3(3) . . ?
C35 N17 Cu4 113.3(2) . . ?
N16 N17 Cu4 134.9(2) . . ?
C35 N18 C33 100.6(3) . . ?
C36 N19 C38 121.6(3) . . ?
C36 N19 Cu4 116.8(2) . . ?
C38 N19 Cu4 121.1(3) . . ?
C42 N20 C40 120.9(3) . . ?
C42 N20 Cu4 115.3(2) . . ?
C40 N20 Cu4 123.0(2) . . ?
N12 C23 N13 113.7(3) . . ?
N12 C23 C42 116.6(3) . . ?
N13 C23 C42 128.8(3) . . ?
N11 C25 N13 113.6(3) . . ?
N11 C25 C26 115.6(3) . . ?
N13 C25 C26 130.2(3) . . ?
N14 C26 C25 113.5(3) . . ?
N14 C26 C27 127.1(3) . . ?
C25 C26 C27 119.4(3) . . ?
N14 C28 C29 111.7(3) . . ?
C30 C29 C28 117.2(3) . . ?
N15 C30 C29 111.6(3) . . ?
N15 C32 C33 112.8(3) . . ?
N15 C32 C31 127.2(4) . . ?
C33 C32 C31 120.0(4) . . ?
N16 C33 N18 113.8(3) . . ?
N16 C33 C32 116.2(3) . . ?
N18 C33 C32 129.2(3) . . ?
N17 C35 N18 113.4(3) . . ?
N17 C35 C36 116.2(3) . . ?
N18 C35 C36 129.6(3) . . ?
N19 C36 C35 112.8(3) . . ?
N19 C36 C37 126.8(4) . . ?
C35 C36 C37 120.3(4) . . ?
N19 C38 C39 111.4(3) . . ?
C38 C39 C40 115.1(3) . . ?
N20 C40 C39 110.8(3) . . ?
N20 C42 C23 112.9(3) . . ?
N20 C42 C41 126.8(3) . . ?
C23 C42 C41 120.2(3) . . ?
C50 S50 Cu1 95.51(12) . . ?
N50 C50 S50 178.9(3) . . ?
C50 N50 Cu4 175.3(3) . . ?
C60 S60 Cu2 95.58(12) . . ?
N60 C60 S60 178.2(3) . . ?
C60 N60 Cu3 166.5(3) . 1_655 ?
O14 Cl1 O11 112.0(2) . . ?
O14 Cl1 O12 112.3(2) . . ?
O11 Cl1 O12 111.42(19) . . ?
O14 Cl1 O13 107.7(3) . . ?
O11 Cl1 O13 106.7(2) . . ?
O12 Cl1 O13 106.3(2) . . ?
O23 Cl2 O24 109.6(2) . . ?
O23 Cl2 O22 111.6(2) . . ?
O24 Cl2 O22 107.46(19) . . ?
O23 Cl2 O21 109.6(2) . . ?
O24 Cl2 O21 108.0(2) . . ?
O22 Cl2 O21 110.51(18) . . ?
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 1.957(3) . ?
Cu1 N1 1.962(3) . ?
Cu1 N5 1.998(3) . ?
Cu1 N4 2.010(3) . ?
Cu1 S50 2.5073(10) . ?
Cu2 N2 1.947(3) . ?
Cu2 N7 1.967(3) . ?
Cu2 N9 1.986(3) . ?
Cu2 N10 2.002(3) . ?
Cu2 S60 2.5945(11) . ?
N1 C5 1.332(4) . ?
N1 N2 1.341(4) . ?
N2 C3 1.326(4) . ?
N3 C3 1.352(4) . ?
N3 C5 1.354(4) . ?
N4 C6 1.276(4) . ?
N4 C8 1.473(4) . ?
N5 C12 1.286(4) . ?
N5 C10 1.462(4) . ?
N6 C13 1.328(4) . ?
N6 N7 1.336(4) . ?
N7 C15 1.328(4) . ?
N8 C15 1.338(4) . ?
N8 C13 1.346(4) . ?
N9 C16 1.275(4) . ?
N9 C18 1.471(4) . ?
N10 C22 1.283(4) . ?
N10 C20 1.473(4) . ?
C3 C22 1.480(4) . ?
C5 C6 1.472(4) . ?
C6 C7 1.489(4) . ?
C8 C9 1.509(5) . ?
C9 C10 1.518(5) . ?
C11 C12 1.484(4) . ?
C12 C13 1.473(4) . ?
C15 C16 1.474(4) . ?
C16 C17 1.479(4) . ?
C18 C19 1.501(5) . ?
C19 C20 1.522(5) . ?
C21 C22 1.483(5) . ?
Cu3 N11 1.971(3) . ?
Cu3 N16 1.983(3) . ?
Cu3 N14 2.003(3) . ?
Cu3 N15 2.023(3) . ?
Cu3 N60 2.089(3) 1_455 ?
Cu4 N17 1.977(3) . ?
Cu4 N12 1.982(3) . ?
Cu4 N20 2.012(3) . ?
Cu4 N19 2.018(3) . ?
Cu4 N50 2.079(3) . ?
N11 C25 1.325(4) . ?
N11 N12 1.340(4) . ?
N12 C23 1.326(4) . ?
N13 C23 1.331(4) . ?
N13 C25 1.342(4) . ?
N14 C26 1.275(5) . ?
N14 C28 1.474(4) . ?
N15 C32 1.282(5) . ?
N15 C30 1.469(4) . ?
N16 C33 1.331(4) . ?
N16 N17 1.335(4) . ?
N17 C35 1.332(4) . ?
N18 C35 1.346(5) . ?
N18 C33 1.347(5) . ?
N19 C36 1.269(5) . ?
N19 C38 1.468(4) . ?
N20 C42 1.274(5) . ?
N20 C40 1.475(4) . ?
C23 C42 1.473(4) . ?
C25 C26 1.471(4) . ?
C26 C27 1.488(5) . ?
C28 C29 1.519(6) . ?
C29 C30 1.507(6) . ?
C31 C32 1.489(5) . ?
C32 C33 1.471(5) . ?
C35 C36 1.480(5) . ?
C36 C37 1.489(5) . ?
C38 C39 1.513(6) . ?
C39 C40 1.521(6) . ?
C41 C42 1.484(5) . ?
S50 C50 1.639(3) . ?
C50 N50 1.149(4) . ?
S60 C60 1.641(4) . ?
C60 N60 1.154(4) . ?
N60 Cu3 2.089(3) 1_655 ?
Cl1 O14 1.408(4) . ?
Cl1 O11 1.420(3) . ?
Cl1 O12 1.425(3) . ?
Cl1 O13 1.441(3) . ?
Cl2 O23 1.429(3) . ?
Cl2 O24 1.431(3) . ?
Cl2 O22 1.432(3) . ?
Cl2 O21 1.433(3) . ?
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 -145.4(2) . . . . ?
N5 Cu1 N1 C5 -71.1(3) . . . . ?
N4 Cu1 N1 C5 10.2(2) . . . . ?
S50 Cu1 N1 C5 102.3(2) . . . . ?
N6 Cu1 N1 N2 -2.6(3) . . . . ?
N5 Cu1 N1 N2 71.7(4) . . . . ?
N4 Cu1 N1 N2 153.0(3) . . . . ?
S50 Cu1 N1 N2 -114.9(3) . . . . ?
C5 N1 N2 C3 0.1(3) . . . . ?
Cu1 N1 N2 C3 -144.5(2) . . . . ?
C5 N1 N2 Cu2 152.6(2) . . . . ?
Cu1 N1 N2 Cu2 8.0(4) . . . . ?
N7 Cu2 N2 C3 145.6(2) . . . . ?
N9 Cu2 N2 C3 72.3(4) . . . . ?
N10 Cu2 N2 C3 -7.9(2) . . . . ?
S60 Cu2 N2 C3 -106.7(2) . . . . ?
N7 Cu2 N2 N1 -5.4(3) . . . . ?
N9 Cu2 N2 N1 -78.7(4) . . . . ?
N10 Cu2 N2 N1 -158.9(3) . . . . ?
S60 Cu2 N2 N1 102.3(3) . . . . ?
N6 Cu1 N4 C6 73.3(4) . . . . ?
N1 Cu1 N4 C6 -1.2(2) . . . . ?
N5 Cu1 N4 C6 152.6(2) . . . . ?
S50 Cu1 N4 C6 -110.3(2) . . . . ?
N6 Cu1 N4 C8 -112.2(3) . . . . ?
N1 Cu1 N4 C8 173.2(2) . . . . ?
N5 Cu1 N4 C8 -33.0(2) . . . . ?
S50 Cu1 N4 C8 64.1(2) . . . . ?
N6 Cu1 N5 C12 6.8(2) . . . . ?
N1 Cu1 N5 C12 -70.1(4) . . . . ?
N4 Cu1 N5 C12 -148.0(2) . . . . ?
S50 Cu1 N5 C12 116.1(2) . . . . ?
N6 Cu1 N5 C10 -173.6(3) . . . . ?
N1 Cu1 N5 C10 109.5(3) . . . . ?
N4 Cu1 N5 C10 31.6(3) . . . . ?
S50 Cu1 N5 C10 -64.3(3) . . . . ?
N1 Cu1 N6 C13 142.2(2) . . . . ?
N5 Cu1 N6 C13 -12.1(2) . . . . ?
N4 Cu1 N6 C13 70.3(3) . . . . ?
S50 Cu1 N6 C13 -105.9(2) . . . . ?
N1 Cu1 N6 N7 -4.5(3) . . . . ?
N5 Cu1 N6 N7 -158.7(3) . . . . ?
N4 Cu1 N6 N7 -76.4(4) . . . . ?
S50 Cu1 N6 N7 107.5(3) . . . . ?
C13 N6 N7 C15 0.0(3) . . . . ?
Cu1 N6 N7 C15 148.1(2) . . . . ?
C13 N6 N7 Cu2 -141.3(2) . . . . ?
Cu1 N6 N7 Cu2 6.8(4) . . . . ?
N2 Cu2 N7 C15 -141.6(2) . . . . ?
N9 Cu2 N7 C15 15.3(2) . . . . ?
N10 Cu2 N7 C15 -67.7(3) . . . . ?
S60 Cu2 N7 C15 116.0(2) . . . . ?
N2 Cu2 N7 N6 -1.8(3) . . . . ?
N9 Cu2 N7 N6 155.1(3) . . . . ?
N10 Cu2 N7 N6 72.0(4) . . . . ?
S60 Cu2 N7 N6 -104.2(3) . . . . ?
N2 Cu2 N9 C16 64.8(4) . . . . ?
N7 Cu2 N9 C16 -10.7(2) . . . . ?
N10 Cu2 N9 C16 142.2(2) . . . . ?
S60 Cu2 N9 C16 -116.2(2) . . . . ?
N2 Cu2 N9 C18 -104.1(3) . . . . ?
N7 Cu2 N9 C18 -179.6(3) . . . . ?
N10 Cu2 N9 C18 -26.8(3) . . . . ?
S60 Cu2 N9 C18 74.9(3) . . . . ?
N2 Cu2 N10 C22 3.3(2) . . . . ?
N7 Cu2 N10 C22 -73.3(3) . . . . ?
N9 Cu2 N10 C22 -153.1(2) . . . . ?
S60 Cu2 N10 C22 103.1(2) . . . . ?
N2 Cu2 N10 C20 178.2(2) . . . . ?
N7 Cu2 N10 C20 101.7(3) . . . . ?
N9 Cu2 N10 C20 21.8(2) . . . . ?
S60 Cu2 N10 C20 -82.0(2) . . . . ?
N1 N2 C3 N3 -1.2(3) . . . . ?
Cu2 N2 C3 N3 -160.3(2) . . . . ?
N1 N2 C3 C22 170.3(2) . . . . ?
Cu2 N2 C3 C22 11.2(3) . . . . ?
C5 N3 C3 N2 1.7(3) . . . . ?
C5 N3 C3 C22 -168.3(3) . . . . ?
N2 N1 C5 N3 1.1(3) . . . . ?
Cu1 N1 C5 N3 153.4(2) . . . . ?
N2 N1 C5 C6 -169.5(2) . . . . ?
Cu1 N1 C5 C6 -17.2(3) . . . . ?
C3 N3 C5 N1 -1.7(3) . . . . ?
C3 N3 C5 C6 167.2(3) . . . . ?
C8 N4 C6 C5 178.7(3) . . . . ?
Cu1 N4 C6 C5 -7.2(3) . . . . ?
C8 N4 C6 C7 -0.6(5) . . . . ?
Cu1 N4 C6 C7 173.6(3) . . . . ?
N1 C5 C6 N4 16.2(4) . . . . ?
N3 C5 C6 N4 -152.5(3) . . . . ?
N1 C5 C6 C7 -164.5(3) . . . . ?
N3 C5 C6 C7 26.8(5) . . . . ?
C6 N4 C8 C9 -134.7(3) . . . . ?
Cu1 N4 C8 C9 51.3(3) . . . . ?
N4 C8 C9 C10 -67.2(4) . . . . ?
C12 N5 C10 C9 131.5(3) . . . . ?
Cu1 N5 C10 C9 -48.0(4) . . . . ?
C8 C9 C10 N5 65.3(4) . . . . ?
C10 N5 C12 C13 179.9(3) . . . . ?
Cu1 N5 C12 C13 -0.5(4) . . . . ?
C10 N5 C12 C11 -0.7(5) . . . . ?
Cu1 N5 C12 C11 178.9(3) . . . . ?
N7 N6 C13 N8 -1.1(3) . . . . ?
Cu1 N6 C13 N8 -157.0(2) . . . . ?
N7 N6 C13 C12 171.5(3) . . . . ?
Cu1 N6 C13 C12 15.6(3) . . . . ?
C15 N8 C13 N6 1.8(3) . . . . ?
C15 N8 C13 C12 -169.5(3) . . . . ?
N5 C12 C13 N6 -10.1(4) . . . . ?
C11 C12 C13 N6 170.5(3) . . . . ?
N5 C12 C13 N8 160.9(3) . . . . ?
C11 C12 C13 N8 -18.5(5) . . . . ?
N6 N7 C15 N8 1.2(3) . . . . ?
Cu2 N7 C15 N8 151.7(2) . . . . ?
N6 N7 C15 C16 -168.3(3) . . . . ?
Cu2 N7 C15 C16 -17.8(3) . . . . ?
C13 N8 C15 N7 -1.8(3) . . . . ?
C13 N8 C15 C16 165.9(3) . . . . ?
C18 N9 C16 C15 173.2(3) . . . . ?
Cu2 N9 C16 C15 4.1(4) . . . . ?
C18 N9 C16 C17 -3.2(5) . . . . ?
Cu2 N9 C16 C17 -172.4(3) . . . . ?
N7 C15 C16 N9 9.4(4) . . . . ?
N8 C15 C16 N9 -158.1(3) . . . . ?
N7 C15 C16 C17 -173.9(3) . . . . ?
N8 C15 C16 C17 18.6(5) . . . . ?
C16 N9 C18 C19 -176.4(3) . . . . ?
Cu2 N9 C18 C19 -8.1(4) . . . . ?
N9 C18 C19 C20 63.0(4) . . . . ?
C22 N10 C20 C19 -168.7(3) . . . . ?
Cu2 N10 C20 C19 16.6(4) . . . . ?
C18 C19 C20 N10 -67.8(4) . . . . ?
C20 N10 C22 C3 -173.4(3) . . . . ?
Cu2 N10 C22 C3 1.6(3) . . . . ?
C20 N10 C22 C21 2.6(5) . . . . ?
Cu2 N10 C22 C21 177.6(3) . . . . ?
N2 C3 C22 N10 -8.5(4) . . . . ?
N3 C3 C22 N10 161.4(3) . . . . ?
N2 C3 C22 C21 175.3(3) . . . . ?
N3 C3 C22 C21 -14.9(5) . . . . ?
N16 Cu3 N11 C25 -135.6(2) . . . . ?
N14 Cu3 N11 C25 11.7(2) . . . . ?
N15 Cu3 N11 C25 -64.1(3) . . . . ?
N60 Cu3 N11 C25 111.0(2) 1_455 . . . ?
N16 Cu3 N11 N12 12.6(3) . . . . ?
N14 Cu3 N11 N12 159.8(3) . . . . ?
N15 Cu3 N11 N12 84.0(4) . . . . ?
N60 Cu3 N11 N12 -100.8(3) 1_455 . . . ?
C25 N11 N12 C23 0.2(3) . . . . ?
Cu3 N11 N12 C23 -149.5(3) . . . . ?
C25 N11 N12 Cu4 139.7(3) . . . . ?
Cu3 N11 N12 Cu4 -10.0(5) . . . . ?
N17 Cu4 N12 C23 135.8(2) . . . . ?
N20 Cu4 N12 C23 -17.6(2) . . . . ?
N19 Cu4 N12 C23 61.9(3) . . . . ?
N50 Cu4 N12 C23 -121.1(2) . . . . ?
N17 Cu4 N12 N11 -2.2(3) . . . . ?
N20 Cu4 N12 N11 -155.6(3) . . . . ?
N19 Cu4 N12 N11 -76.2(4) . . . . ?
N50 Cu4 N12 N11 100.9(3) . . . . ?
N11 Cu3 N14 C26 -7.6(3) . . . . ?
N16 Cu3 N14 C26 70.1(4) . . . . ?
N15 Cu3 N14 C26 144.1(3) . . . . ?
N60 Cu3 N14 C26 -108.9(3) 1_455 . . . ?
N11 Cu3 N14 C28 175.8(3) . . . . ?
N16 Cu3 N14 C28 -106.5(3) . . . . ?
N15 Cu3 N14 C28 -32.4(3) . . . . ?
N60 Cu3 N14 C28 74.5(3) 1_455 . . . ?
N11 Cu3 N15 C32 -66.3(4) . . . . ?
N16 Cu3 N15 C32 8.1(3) . . . . ?
N14 Cu3 N15 C32 -139.2(3) . . . . ?
N60 Cu3 N15 C32 118.6(3) 1_455 . . . ?
N11 Cu3 N15 C30 109.4(3) . . . . ?
N16 Cu3 N15 C30 -176.2(3) . . . . ?
N14 Cu3 N15 C30 36.5(3) . . . . ?
N60 Cu3 N15 C30 -65.7(3) 1_455 . . . ?
N11 Cu3 N16 C33 137.7(2) . . . . ?
N14 Cu3 N16 C33 63.4(3) . . . . ?
N15 Cu3 N16 C33 -14.3(2) . . . . ?
N60 Cu3 N16 C33 -117.8(2) 1_455 . . . ?
N11 Cu3 N16 N17 -3.9(3) . . . . ?
N14 Cu3 N16 N17 -78.2(4) . . . . ?
N15 Cu3 N16 N17 -155.8(3) . . . . ?
N60 Cu3 N16 N17 100.7(3) 1_455 . . . ?
C33 N16 N17 C35 -0.1(3) . . . . ?
Cu3 N16 N17 C35 143.2(2) . . . . ?
C33 N16 N17 Cu4 -150.9(3) . . . . ?
Cu3 N16 N17 Cu4 -7.6(5) . . . . ?
N12 Cu4 N17 C35 -138.6(2) . . . . ?
N20 Cu4 N17 C35 -66.3(3) . . . . ?
N19 Cu4 N17 C35 9.5(2) . . . . ?
N50 Cu4 N17 C35 109.5(2) . . . . ?
N12 Cu4 N17 N16 10.7(3) . . . . ?
N20 Cu4 N17 N16 83.0(4) . . . . ?
N19 Cu4 N17 N16 158.8(3) . . . . ?
N50 Cu4 N17 N16 -101.2(3) . . . . ?
N17 Cu4 N19 C36 -5.8(2) . . . . ?
N12 Cu4 N19 C36 71.7(3) . . . . ?
N20 Cu4 N19 C36 147.5(3) . . . . ?
N50 Cu4 N19 C36 -105.6(3) . . . . ?
N17 Cu4 N19 C38 -178.2(3) . . . . ?
N12 Cu4 N19 C38 -100.7(3) . . . . ?
N20 Cu4 N19 C38 -24.9(3) . . . . ?
N50 Cu4 N19 C38 82.0(3) . . . . ?
N17 Cu4 N20 C42 -62.3(4) . . . . ?
N12 Cu4 N20 C42 12.8(2) . . . . ?
N19 Cu4 N20 C42 -135.0(3) . . . . ?
N50 Cu4 N20 C42 122.0(3) . . . . ?
N17 Cu4 N20 C40 107.9(3) . . . . ?
N12 Cu4 N20 C40 -177.1(3) . . . . ?
N19 Cu4 N20 C40 35.1(3) . . . . ?
N50 Cu4 N20 C40 -67.8(3) . . . . ?
N11 N12 C23 N13 -1.0(4) . . . . ?
Cu4 N12 C23 N13 -150.0(2) . . . . ?
N11 N12 C23 C42 169.4(3) . . . . ?
Cu4 N12 C23 C42 20.5(3) . . . . ?
C25 N13 C23 N12 1.3(4) . . . . ?
C25 N13 C23 C42 -167.7(3) . . . . ?
N12 N11 C25 N13 0.7(4) . . . . ?
Cu3 N11 C25 N13 158.0(2) . . . . ?
N12 N11 C25 C26 -171.5(3) . . . . ?
Cu3 N11 C25 C26 -14.1(4) . . . . ?
C23 N13 C25 N11 -1.2(4) . . . . ?
C23 N13 C25 C26 169.5(3) . . . . ?
C28 N14 C26 C25 178.8(3) . . . . ?
Cu3 N14 C26 C25 2.2(4) . . . . ?
C28 N14 C26 C27 1.0(6) . . . . ?
Cu3 N14 C26 C27 -175.5(3) . . . . ?
N11 C25 C26 N14 8.0(5) . . . . ?
N13 C25 C26 N14 -162.6(3) . . . . ?
N11 C25 C26 C27 -174.1(3) . . . . ?
N13 C25 C26 C27 15.4(6) . . . . ?
C26 N14 C28 C29 175.5(4) . . . . ?
Cu3 N14 C28 C29 -8.1(5) . . . . ?
N14 C28 C29 C30 66.3(5) . . . . ?
C32 N15 C30 C29 177.0(3) . . . . ?
Cu3 N15 C30 C29 1.5(4) . . . . ?
C28 C29 C30 N15 -62.1(4) . . . . ?
C30 N15 C32 C33 -176.3(3) . . . . ?
Cu3 N15 C32 C33 -0.6(4) . . . . ?
C30 N15 C32 C31 1.9(6) . . . . ?
Cu3 N15 C32 C31 177.6(3) . . . . ?
N17 N16 C33 N18 -0.6(4) . . . . ?
Cu3 N16 C33 N18 -152.2(2) . . . . ?
N17 N16 C33 C32 170.2(3) . . . . ?
Cu3 N16 C33 C32 18.6(4) . . . . ?
C35 N18 C33 N16 1.0(4) . . . . ?
C35 N18 C33 C32 -168.3(3) . . . . ?
N15 C32 C33 N16 -12.1(4) . . . . ?
C31 C32 C33 N16 169.6(3) . . . . ?
N15 C32 C33 N18 157.0(3) . . . . ?
C31 C32 C33 N18 -21.3(5) . . . . ?
N16 N17 C35 N18 0.8(4) . . . . ?
Cu4 N17 C35 N18 158.7(2) . . . . ?
N16 N17 C35 C36 -169.8(3) . . . . ?
Cu4 N17 C35 C36 -12.0(3) . . . . ?
C33 N18 C35 N17 -1.1(4) . . . . ?
C33 N18 C35 C36 168.0(3) . . . . ?
C38 N19 C36 C35 173.4(3) . . . . ?
Cu4 N19 C36 C35 1.1(4) . . . . ?
C38 N19 C36 C37 -2.7(5) . . . . ?
Cu4 N19 C36 C37 -175.0(3) . . . . ?
N17 C35 C36 N19 7.3(4) . . . . ?
N18 C35 C36 N19 -161.6(3) . . . . ?
N17 C35 C36 C37 -176.3(3) . . . . ?
N18 C35 C36 C37 14.8(5) . . . . ?
C36 N19 C38 C39 169.2(3) . . . . ?
Cu4 N19 C38 C39 -18.8(4) . . . . ?
N19 C38 C39 C40 73.4(4) . . . . ?
C42 N20 C40 C39 170.1(3) . . . . ?
Cu4 N20 C40 C39 0.5(4) . . . . ?
C38 C39 C40 N20 -62.4(4) . . . . ?
C40 N20 C42 C23 -175.7(3) . . . . ?
Cu4 N20 C42 C23 -5.3(4) . . . . ?
C40 N20 C42 C41 2.5(5) . . . . ?
Cu4 N20 C42 C41 172.8(3) . . . . ?
N12 C23 C42 N20 -10.4(4) . . . . ?
N13 C23 C42 N20 158.3(3) . . . . ?
N12 C23 C42 C41 171.3(3) . . . . ?
N13 C23 C42 C41 -19.9(5) . . . . ?
N6 Cu1 S50 C50 -120.94(14) . . . . ?
N1 Cu1 S50 C50 -20.72(14) . . . . ?
N5 Cu1 S50 C50 156.35(14) . . . . ?
N4 Cu1 S50 C50 60.72(14) . . . . ?
Cu1 S50 C50 N50 -152(16) . . . . ?
S50 C50 N50 Cu4 -92(16) . . . . ?
N17 Cu4 N50 C50 162(3) . . . . ?
N12 Cu4 N50 C50 65(3) . . . . ?
N20 Cu4 N50 C50 -20(3) . . . . ?
N19 Cu4 N50 C50 -116(3) . . . . ?
N2 Cu2 S60 C60 79.17(14) . . . . ?
N7 Cu2 S60 C60 174.94(13) . . . . ?
N9 Cu2 S60 C60 -100.41(14) . . . . ?
N10 Cu2 S60 C60 -3.33(14) . . . . ?
Cu2 S60 C60 N60 19(10) . . . . ?
S60 C60 N60 Cu3 102(10) . . . 1_655 ?
