#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:50:29 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105380.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_7105380
loop_
_publ_author_name
'Tanh Jeazet, Harold B'
'Gloe, Kerstin'
'Doert, Thomas'
'Kataeva, Olga N'
'Jäger, Anne'
'Geipel, Gerhard'
'Bernhard, Gert'
'Büchner, Bernd'
'Gloe, Karsten'
_publ_section_title
;
 Self-assembly of neutral hexanuclear circular copper(II)
 meso-helicates: topological control by sulfate ions.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2373
_journal_page_last               2375
_journal_paper_doi               10.1039/b925469b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C144 H108 Cu6 N24 O24 S12 + 24 H2 O'
_chemical_formula_sum            'C144 H156 Cu6 N24 O48 S12'
_chemical_formula_weight         3756.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   23.7647(6)
_cell_length_b                   23.7647(6)
_cell_length_c                   25.3824(8)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.41
_cell_volume                     12414.5(6)
_computing_cell_refinement       'APEX2 v2, 1-4 (Bruker AXS, 2005-2007)'
_computing_data_collection       'APEX2 v2, 1-4 (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Kappa APEX II CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '0.5 deg, φ and 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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45135
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5814
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+50.5259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                4533
_reflns_number_total             6315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925469b.txt
_cod_data_source_block           62_v2
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7105380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.58682(2) 0.565974(19) 0.148466(16) 0.03039(14) Uani 1 1 d . . .
N1 N 0.60943(14) 0.65458(13) 0.12038(12) 0.0331(6) Uani 1 1 d . . .
C2 C 0.57683(19) 0.68544(18) 0.13127(15) 0.0389(8) Uani 1 1 d . . .
H2 H 0.5435 0.6676 0.1572 0.047 Uiso 1 1 calc R . .
C3 C 0.5896(2) 0.74195(19) 0.10641(17) 0.0450(9) Uani 1 1 d . . .
H3 H 0.5655 0.7626 0.1152 0.054 Uiso 1 1 calc R . .
C4 C 0.6379(2) 0.76862(19) 0.06850(17) 0.0466(10) Uani 1 1 d . . .
H4 H 0.6473 0.8077 0.0510 0.056 Uiso 1 1 calc R . .
C5 C 0.6721(2) 0.73731(18) 0.05655(16) 0.0427(9) Uani 1 1 d . . .
H5 H 0.7053 0.7542 0.0305 0.051 Uiso 1 1 calc R . .
C6 C 0.65687(17) 0.68041(16) 0.08362(14) 0.0335(8) Uani 1 1 d . . .
C7 C 0.69126(18) 0.64468(17) 0.07302(14) 0.0361(8) Uani 1 1 d . . .
H7 H 0.7273 0.6618 0.0496 0.043 Uiso 1 1 calc R . .
N8 N 0.67189(14) 0.59031(14) 0.09580(11) 0.0334(6) Uani 1 1 d . . .
C9 C 0.70373(16) 0.55428(17) 0.08643(14) 0.0348(8) Uani 1 1 d . . .
C10 C 0.73056(18) 0.55314(19) 0.03805(15) 0.0399(8) Uani 1 1 d . . .
H10 H 0.7302 0.5792 0.0098 0.048 Uiso 1 1 calc R . .
C11 C 0.75768(19) 0.51415(19) 0.03119(16) 0.0421(9) Uani 1 1 d . . .
H11 H 0.7763 0.5136 -0.0018 0.051 Uiso 1 1 calc R . .
C12 C 0.75780(18) 0.47547(18) 0.07267(16) 0.0397(8) Uani 1 1 d . . .
C13 C 0.73216(18) 0.47773(19) 0.12099(16) 0.0420(9) Uani 1 1 d . . .
H13 H 0.7333 0.4525 0.1495 0.050 Uiso 1 1 calc R . .
C14 C 0.70493(17) 0.51655(18) 0.12776(15) 0.0388(8) Uani 1 1 d . . .
H14 H 0.6869 0.5175 0.1609 0.047 Uiso 1 1 calc R . .
S15 S 0.78236(6) 0.41698(5) 0.06648(5) 0.0575(3) Uani 1 1 d . . .
C16 C 0.44723(18) 0.60633(18) -0.01564(17) 0.0418(9) Uani 1 1 d . . .
C17 C 0.50977(17) 0.61619(17) -0.01598(15) 0.0358(8) Uani 1 1 d . . .
H17 H 0.5395 0.6431 -0.0423 0.043 Uiso 1 1 calc R . .
C18 C 0.52935(16) 0.58773(16) 0.02107(13) 0.0305(7) Uani 1 1 d . . .
H18 H 0.5723 0.5946 0.0201 0.037 Uiso 1 1 calc R . .
C19 C 0.48632(16) 0.54873(16) 0.06015(14) 0.0322(7) Uani 1 1 d . . .
C20 C 0.42365(19) 0.5388(2) 0.06135(18) 0.0488(10) Uani 1 1 d . . .
H20 H 0.3942 0.5123 0.0880 0.059 Uiso 1 1 calc R . .
C21 C 0.40435(19) 0.5675(2) 0.0237(2) 0.0523(11) Uani 1 1 d . . .
H21 H 0.3614 0.5607 0.0245 0.063 Uiso 1 1 calc R . .
N22 N 0.50767(14) 0.52047(14) 0.09888(11) 0.0316(6) Uani 1 1 d . . .
C23 C 0.47096(18) 0.46004(17) 0.10960(15) 0.0367(8) Uani 1 1 d . . .
H23 H 0.4309 0.4348 0.0916 0.044 Uiso 1 1 calc R . .
C24 C 0.49186(19) 0.43092(17) 0.14970(14) 0.0372(8) Uani 1 1 d . . .
N25 N 0.54756(15) 0.47323(14) 0.17430(11) 0.0345(7) Uani 1 1 d . . .
C26 C 0.5700(2) 0.45075(19) 0.21206(15) 0.0401(9) Uani 1 1 d . . .
H26 H 0.6090 0.4800 0.2299 0.048 Uiso 1 1 calc R . .
C27 C 0.5376(2) 0.3850(2) 0.22609(17) 0.0494(10) Uani 1 1 d . . .
H27 H 0.5548 0.3700 0.2528 0.059 Uiso 1 1 calc R . .
C28 C 0.4809(2) 0.3424(2) 0.20122(18) 0.0522(11) Uani 1 1 d . . .
H28 H 0.4581 0.2977 0.2107 0.063 Uiso 1 1 calc R . .
C29 C 0.4575(2) 0.36568(19) 0.16187(17) 0.0466(10) Uani 1 1 d . . .
H29 H 0.4185 0.3373 0.1437 0.056 Uiso 1 1 calc R . .
S1 S 0.61338(5) 0.61403(4) 0.25714(4) 0.0423(3) Uani 1 1 d . . .
O1 O 0.64513(13) 0.60183(13) 0.20981(10) 0.0426(6) Uani 1 1 d . . .
O2 O 0.59851(18) 0.56259(14) 0.29587(12) 0.0624(9) Uani 1 1 d . . .
O3 O 0.55359(15) 0.61078(15) 0.23824(13) 0.0587(8) Uani 1 1 d . . .
O4 O 0.65755(18) 0.67673(13) 0.27901(12) 0.0615(9) Uani 1 1 d . . .
O1W O 0.3284(3) 0.2053(3) 0.1224(3) 0.147(2) Uiso 1 1 d . . .
O2W O 0.5312(4) 0.0772(4) 0.3736(3) 0.112(2) Uiso 0.70 1 d P . .
O3W O 0.5435(8) 0.2531(8) 0.2888(7) 0.138(5) Uiso 0.45 1 d P . .
O4W O 0.6667 0.3333 0.2360(9) 0.134(7) Uiso 0.51 3 d SP . .
O5W O 0.4957(7) 0.1751(7) 0.3072(6) 0.126(4) Uiso 0.40 1 d P . .
O6W O 0.3333 0.6667 0.0710(11) 0.128(9) Uiso 0.38 3 d SP . .
O7W O 0.5212(8) 0.1399(8) 0.3374(6) 0.102(5) Uiso 0.30 1 d P . .
O8W O 0.3333 0.6667 0.1667 0.12(2) Uiso 0.21 6 d SP . .
O9W O 0.4415(13) 0.7371(13) 0.1334(10) 0.141(8) Uiso 0.25 1 d P . .
O10W O 0.4437(13) 0.1708(13) 0.2758(10) 0.138(8) Uiso 0.25 1 d P . .
O12W O 0.5687(10) 0.2779(10) 0.3124(8) 0.121(6) Uiso 0.32 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'
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
O1 Cu1 N25 93.23(12) . . ?
O1 Cu1 N1 93.72(11) . . ?
N25 Cu1 N1 169.77(12) . . ?
O1 Cu1 N22 165.34(11) . . ?
N25 Cu1 N22 79.86(12) . . ?
N1 Cu1 N22 91.64(11) . . ?
O1 Cu1 N8 90.63(11) . . ?
N25 Cu1 N8 109.79(11) . . ?
N1 Cu1 N8 77.63(12) . . ?
N22 Cu1 N8 103.85(11) . . ?
C2 N1 C6 118.3(3) . . ?
C2 N1 Cu1 125.0(3) . . ?
C6 N1 Cu1 116.3(2) . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 122.3(3) . . ?
N1 C6 C7 116.3(3) . . ?
C5 C6 C7 121.4(3) . . ?
N8 C7 C6 118.7(3) . . ?
N8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 N8 C9 120.3(3) . . ?
C7 N8 Cu1 110.7(2) . . ?
C9 N8 Cu1 128.9(2) . . ?
C10 C9 C14 119.8(3) . . ?
C10 C9 N8 123.3(3) . . ?
C14 C9 N8 116.9(3) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 S15 115.8(3) . . ?
C11 C12 S15 124.1(3) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C12 S15 C16 104.37(18) . 12_655 ?
C17 C16 C21 118.9(4) . . ?
C17 C16 S15 122.6(3) . 11_565 ?
C21 C16 S15 118.3(3) . 11_565 ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 N22 120.8(3) . . ?
C18 C19 N22 119.4(3) . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 N22 C19 118.2(3) . . ?
C23 N22 Cu1 112.9(3) . . ?
C19 N22 Cu1 128.5(2) . . ?
N22 C23 C24 118.6(3) . . ?
N22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N25 C24 C29 122.9(4) . . ?
N25 C24 C23 114.3(3) . . ?
C29 C24 C23 122.8(4) . . ?
C26 N25 C24 118.3(3) . . ?
C26 N25 Cu1 127.6(3) . . ?
C24 N25 Cu1 114.0(2) . . ?
N25 C26 C27 121.5(4) . . ?
N25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C24 C29 C28 118.7(4) . . ?
C24 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
O4 S1 O3 111.6(2) . . ?
O4 S1 O2 110.58(18) . . ?
O3 S1 O2 110.6(2) . . ?
O4 S1 O1 109.13(19) . . ?
O3 S1 O1 106.98(16) . . ?
O2 S1 O1 107.80(17) . . ?
S1 O1 Cu1 113.40(16) . . ?
O12W O3W O5W 115(2) . . ?
O10W O5W O7W 146.9(18) . . ?
O10W O5W O3W 90.4(15) . . ?
O7W O5W O3W 121.8(13) . . ?
O5W O10W O2W 118.5(19) . 17 ?
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 O1 1.972(3) . ?
Cu1 N25 2.025(3) . ?
Cu1 N1 2.025(3) . ?
Cu1 N22 2.063(3) . ?
Cu1 N8 2.245(3) . ?
N1 C2 1.335(5) . ?
N1 C6 1.351(5) . ?
C2 C3 1.373(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(5) . ?
C7 N8 1.273(5) . ?
C7 H7 0.9500 . ?
N8 C9 1.418(5) . ?
C9 C10 1.390(5) . ?
C9 C14 1.390(5) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 S15 1.763(4) . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
S15 C16 1.766(4) 12_655 ?
C16 C17 1.384(5) . ?
C16 C21 1.395(6) . ?
C16 S15 1.766(4) 11_565 ?
C17 C18 1.369(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 N22 1.420(5) . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N22 C23 1.283(4) . ?
C23 C24 1.451(5) . ?
C23 H23 0.9500 . ?
C24 N25 1.350(5) . ?
C24 C29 1.378(5) . ?
N25 C26 1.332(5) . ?
C26 C27 1.399(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
S1 O4 1.437(3) . ?
S1 O3 1.465(4) . ?
S1 O2 1.468(3) . ?
S1 O1 1.522(3) . ?
O2W O10W 1.61(3) 18_545 ?
O3W O12W 0.84(2) . ?
O3W O5W 1.69(2) . ?
O5W O10W 1.43(3) . ?
O5W O7W 1.47(2) . ?
O10W O2W 1.61(3) 17 ?
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
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O1 Cu1 N1 C2 -92.6(3) . . . . ?
N25 Cu1 N1 C2 40.1(8) . . . . ?
N22 Cu1 N1 C2 73.7(3) . . . . ?
N8 Cu1 N1 C2 177.5(3) . . . . ?
O1 Cu1 N1 C6 94.7(3) . . . . ?
N25 Cu1 N1 C6 -132.6(6) . . . . ?
N22 Cu1 N1 C6 -98.9(3) . . . . ?
N8 Cu1 N1 C6 4.9(2) . . . . ?
C6 N1 C2 C3 0.3(5) . . . . ?
Cu1 N1 C2 C3 -172.3(3) . . . . ?
N1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C2 N1 C6 C5 -0.8(5) . . . . ?
Cu1 N1 C6 C5 172.4(3) . . . . ?
C2 N1 C6 C7 -180.0(3) . . . . ?
Cu1 N1 C6 C7 -6.8(4) . . . . ?
C4 C5 C6 N1 0.9(5) . . . . ?
C4 C5 C6 C7 -179.9(3) . . . . ?
N1 C6 C7 N8 4.8(5) . . . . ?
C5 C6 C7 N8 -174.4(3) . . . . ?
C6 C7 N8 C9 179.8(3) . . . . ?
C6 C7 N8 Cu1 -0.5(4) . . . . ?
O1 Cu1 N8 C7 -95.9(3) . . . . ?
N25 Cu1 N8 C7 170.4(2) . . . . ?
N1 Cu1 N8 C7 -2.3(2) . . . . ?
N22 Cu1 N8 C7 86.4(3) . . . . ?
O1 Cu1 N8 C9 83.7(3) . . . . ?
N25 Cu1 N8 C9 -10.0(3) . . . . ?
N1 Cu1 N8 C9 177.4(3) . . . . ?
N22 Cu1 N8 C9 -94.0(3) . . . . ?
C7 N8 C9 C10 -34.4(5) . . . . ?
Cu1 N8 C9 C10 146.0(3) . . . . ?
C7 N8 C9 C14 148.4(4) . . . . ?
Cu1 N8 C9 C14 -31.2(4) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
N8 C9 C10 C11 -176.5(3) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C10 C11 C12 S15 172.4(3) . . . . ?
C11 C12 C13 C14 1.8(6) . . . . ?
S15 C12 C13 C14 -172.7(3) . . . . ?
C12 C13 C14 C9 -0.8(6) . . . . ?
C10 C9 C14 C13 -0.4(6) . . . . ?
N8 C9 C14 C13 176.9(3) . . . . ?
C13 C12 S15 C16 -156.1(3) . . . 12_655 ?
C11 C12 S15 C16 29.6(4) . . . 12_655 ?
C21 C16 C17 C18 0.9(6) . . . . ?
S15 C16 C17 C18 -173.0(3) 11_565 . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C17 C18 C19 N22 -178.9(3) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
N22 C19 C20 C21 179.1(4) . . . . ?
C19 C20 C21 C16 0.1(7) . . . . ?
C17 C16 C21 C20 -0.6(7) . . . . ?
S15 C16 C21 C20 173.5(4) 11_565 . . . ?
C20 C19 N22 C23 47.8(5) . . . . ?
C18 C19 N22 C23 -133.2(3) . . . . ?
C20 C19 N22 Cu1 -124.1(3) . . . . ?
C18 C19 N22 Cu1 54.8(4) . . . . ?
O1 Cu1 N22 C23 -58.3(6) . . . . ?
N25 Cu1 N22 C23 4.4(2) . . . . ?
N1 Cu1 N22 C23 -169.8(3) . . . . ?
N8 Cu1 N22 C23 112.5(2) . . . . ?
O1 Cu1 N22 C19 114.0(5) . . . . ?
N25 Cu1 N22 C19 176.7(3) . . . . ?
N1 Cu1 N22 C19 2.5(3) . . . . ?
N8 Cu1 N22 C19 -75.2(3) . . . . ?
C19 N22 C23 C24 -179.1(3) . . . . ?
Cu1 N22 C23 C24 -5.9(4) . . . . ?
N22 C23 C24 N25 4.1(5) . . . . ?
N22 C23 C24 C29 -176.4(3) . . . . ?
C29 C24 N25 C26 -0.1(5) . . . . ?
C23 C24 N25 C26 179.4(3) . . . . ?
C29 C24 N25 Cu1 -179.5(3) . . . . ?
C23 C24 N25 Cu1 0.0(4) . . . . ?
O1 Cu1 N25 C26 -14.6(3) . . . . ?
N1 Cu1 N25 C26 -147.4(6) . . . . ?
N22 Cu1 N25 C26 178.4(3) . . . . ?
N8 Cu1 N25 C26 77.2(3) . . . . ?
O1 Cu1 N25 C24 164.7(2) . . . . ?
N1 Cu1 N25 C24 32.0(8) . . . . ?
N22 Cu1 N25 C24 -2.3(2) . . . . ?
N8 Cu1 N25 C24 -103.5(2) . . . . ?
C24 N25 C26 C27 0.4(5) . . . . ?
Cu1 N25 C26 C27 179.8(3) . . . . ?
N25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
N25 C24 C29 C28 0.2(6) . . . . ?
C23 C24 C29 C28 -179.3(4) . . . . ?
C27 C28 C29 C24 -0.6(6) . . . . ?
O4 S1 O1 Cu1 -135.07(18) . . . . ?
O3 S1 O1 Cu1 -14.2(2) . . . . ?
O2 S1 O1 Cu1 104.8(2) . . . . ?
N25 Cu1 O1 S1 -85.43(17) . . . . ?
N1 Cu1 O1 S1 87.05(17) . . . . ?
N22 Cu1 O1 S1 -24.2(5) . . . . ?
N8 Cu1 O1 S1 164.70(17) . . . . ?
O12W O3W O5W O10W 144(3) . . . . ?
O12W O3W O5W O7W -45(3) . . . . ?
O7W O5W O10W O2W 126(3) . . . 17 ?
O3W O5W O10W O2W -67.3(19) . . . 17 ?
