#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:50:29 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105382.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_7105382
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         'C150 H120 Cu6 N24 O24 S6 + 24 H2 O'
_chemical_formula_sum            'C150 H168 Cu6 N24 O48 S6'
_chemical_formula_weight         3648.68
_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                   23.6595(2)
_cell_length_b                   23.6595(2)
_cell_length_c                   25.3773(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.56
_cell_volume                     12302.3(2)
_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      150(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 frames in phi and omega'
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            71838
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_correction_T_min  0.7480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5670
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0499
_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)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                4845
_reflns_number_total             8702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925469b.txt
_cod_data_source_block           shelxl_2
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7105382
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 0.898981(16) 0.253718(16) 0.019960(12) 0.02657(11) Uani 1 1 d . . .
S1 S 0.94621(4) 0.27860(4) -0.08830(3) 0.03504(19) Uani 1 1 d . . .
O1 O 0.93370(11) 0.31095(10) -0.04160(8) 0.0383(5) Uani 1 1 d . . .
O2 O 0.94393(12) 0.21918(11) -0.06821(9) 0.0475(6) Uani 1 1 d . . .
O3 O 1.00898(11) 0.32390(13) -0.11036(9) 0.0507(6) Uani 1 1 d . . .
O4 O 0.89403(11) 0.26187(13) -0.12704(9) 0.0482(6) Uani 1 1 d . . .
N1 N 0.80612(11) 0.21405(12) -0.00576(9) 0.0305(5) Uani 1 1 d . . .
C2 C 0.78296(16) 0.23707(16) -0.04286(12) 0.0374(7) Uani 1 1 d . . .
H2B H 0.8122 0.2765 -0.0604 0.045 Uiso 1 1 calc R . .
C3 C 0.71779(17) 0.20535(18) -0.05644(13) 0.0442(8) Uani 1 1 d . . .
H3B H 0.7025 0.2234 -0.0824 0.053 Uiso 1 1 calc R . .
C4 C 0.67446(17) 0.14672(19) -0.03194(13) 0.0460(8) Uani 1 1 d . . .
H4B H 0.6295 0.1242 -0.0410 0.055 Uiso 1 1 calc R . .
C5 C 0.69836(15) 0.12176(17) 0.00607(12) 0.0404(7) Uani 1 1 d . . .
H5A H 0.6703 0.0817 0.0234 0.049 Uiso 1 1 calc R . .
C6 C 0.76427(14) 0.15715(15) 0.01793(11) 0.0324(6) Uani 1 1 d . . .
C7 C 0.79414(14) 0.13606(14) 0.05772(11) 0.0312(6) Uani 1 1 d . . .
H7A H 0.7694 0.0957 0.0756 0.037 Uiso 1 1 calc R . .
N8 N 0.85454(11) 0.17354(11) 0.06780(9) 0.0283(5) Uani 1 1 d . . .
C9 C 0.88461(13) 0.15234(14) 0.10594(11) 0.0296(6) Uani 1 1 d . . .
C10 C 0.88007(17) 0.09265(16) 0.10114(14) 0.0450(8) Uani 1 1 d . . .
H10A H 0.8560 0.0643 0.0730 0.054 Uiso 1 1 calc R . .
C11 C 0.91120(18) 0.07372(17) 0.13815(16) 0.0530(9) Uani 1 1 d . . .
H11A H 0.9085 0.0325 0.1347 0.064 Uiso 1 1 calc R . .
C12 C 0.94568(15) 0.11394(16) 0.17949(13) 0.0393(7) Uani 1 1 d . . .
C13 C 0.95019(14) 0.17436(15) 0.18299(12) 0.0346(7) Uani 1 1 d . . .
H13A H 0.9748 0.2030 0.2108 0.042 Uiso 1 1 calc R . .
C14 C 0.91969(14) 0.19390(14) 0.14702(11) 0.0300(6) Uani 1 1 d . . .
H14A H 0.9227 0.2353 0.1503 0.036 Uiso 1 1 calc R . .
C15 C 0.97615(16) 0.09177(17) 0.22097(16) 0.0500(9) Uani 1 1 d . . .
H15A H 0.9528 0.0862 0.2547 0.060 Uiso 1 1 calc R . .
H15B H 0.9694 0.0485 0.2106 0.060 Uiso 1 1 calc R . .
N16 N 0.98816(11) 0.27828(12) 0.04828(9) 0.0294(5) Uani 1 1 d . . .
C17 C 1.02013(14) 0.24673(15) 0.03690(11) 0.0344(6) Uani 1 1 d . . .
H17A H 1.0029 0.2134 0.0109 0.041 Uiso 1 1 calc R . .
C18 C 1.07806(16) 0.26147(17) 0.06220(13) 0.0413(7) Uani 1 1 d . . .
H18A H 1.1001 0.2385 0.0533 0.050 Uiso 1 1 calc R . .
C19 C 1.10346(15) 0.30950(17) 0.10021(13) 0.0403(7) Uani 1 1 d . . .
H19A H 1.1430 0.3200 0.1178 0.048 Uiso 1 1 calc R . .
C20 C 1.07000(15) 0.34216(16) 0.11229(12) 0.0381(7) Uani 1 1 d . . .
H20A H 1.0862 0.3754 0.1384 0.046 Uiso 1 1 calc R . .
C21 C 1.01267(14) 0.32548(14) 0.08565(11) 0.0318(6) Uani 1 1 d . . .
C22 C 0.97439(15) 0.35697(14) 0.09724(11) 0.0334(6) Uani 1 1 d . . .
H22A H 0.9904 0.3924 0.1213 0.040 Uiso 1 1 calc R . .
N23 N 0.91938(12) 0.33635(11) 0.07474(9) 0.0300(5) Uani 1 1 d . . .
C24 C 0.88179(14) 0.36626(14) 0.08581(11) 0.0307(6) Uani 1 1 d . . .
C25 C 0.87948(16) 0.38965(16) 0.13557(12) 0.0388(7) Uani 1 1 d . . .
H25A H 0.9040 0.3863 0.1639 0.047 Uiso 1 1 calc R . .
C26 C 0.84112(16) 0.41777(16) 0.14334(13) 0.0404(7) Uani 1 1 d . . .
H26A H 0.8403 0.4345 0.1772 0.049 Uiso 1 1 calc R . .
C27 C 0.80382(15) 0.42233(15) 0.10322(13) 0.0372(7) Uani 1 1 d . . .
C28 C 0.80652(15) 0.39850(15) 0.05411(12) 0.0375(7) Uani 1 1 d . . .
H28A H 0.7816 0.4014 0.0260 0.045 Uiso 1 1 calc R . .
C29 C 0.84480(15) 0.37067(14) 0.04524(12) 0.0361(7) Uani 1 1 d . . .
H29A H 0.8459 0.3544 0.0112 0.043 Uiso 1 1 calc R . .
O1W O 0.6667 0.3333 -0.0721(4) 0.163(4) Uiso 1 3 d S . .
O2W O 0.8017(5) 0.2800(5) -0.1744(4) 0.117(3) Uiso 0.50 1 d P . .
O3W O 0.8283(5) 0.3229(5) -0.1561(4) 0.115(3) Uiso 0.50 1 d P . .
O4W O 0.5795(5) 0.1983(5) -0.1138(4) 0.118(3) Uiso 0.50 1 d P . .
O5W O 0.9911(5) 0.4569(5) -0.0903(4) 0.136(3) Uiso 0.50 1 d P . .
O6W O 1.0000 0.0000 0.0000 0.150(9) Uiso 0.50 6 d SP . .
O7W O 0.9908(5) 0.4606(5) -0.0427(4) 0.133(3) Uiso 0.50 1 d P . .
O8W O 0.7971(8) 0.2237(9) -0.1990(7) 0.157(6) Uiso 0.35 1 d P . .
O9W O 1.0000 0.5000 0.0000 0.152(7) Uiso 0.38 2 d SP . .
O10W O 0.9315(9) 0.4237(9) -0.0717(7) 0.146(5) Uiso 0.33 1 d P . .
O11W O 1.0647(12) 0.1050(11) 0.0209(9) 0.136(8) Uiso 0.22 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 N1 92.65(9) . . ?
O1 Cu1 N16 93.91(9) . . ?
N1 Cu1 N16 170.64(10) . . ?
O1 Cu1 N8 163.33(9) . . ?
N1 Cu1 N8 79.94(9) . . ?
N16 Cu1 N8 91.96(9) . . ?
O1 Cu1 N23 93.36(9) . . ?
N1 Cu1 N23 108.37(9) . . ?
N16 Cu1 N23 77.90(9) . . ?
N8 Cu1 N23 103.12(9) . . ?
O3 S1 O4 110.79(14) . . ?
O3 S1 O2 112.17(15) . . ?
O4 S1 O2 110.50(15) . . ?
O3 S1 O1 108.45(14) . . ?
O4 S1 O1 107.99(13) . . ?
O2 S1 O1 106.75(13) . . ?
S1 O1 Cu1 113.21(12) . . ?
C2 N1 C6 118.4(3) . . ?
C2 N1 Cu1 127.7(2) . . ?
C6 N1 Cu1 113.89(19) . . ?
N1 C2 C3 122.0(3) . . ?
N1 C2 H2B 119.0 . . ?
C3 C2 H2B 119.0 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3B 120.1 . . ?
C4 C3 H3B 120.1 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4B 120.7 . . ?
C3 C4 H4B 120.7 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 H5A 121.0 . . ?
C4 C5 H5A 121.0 . . ?
N1 C6 C5 123.3(3) . . ?
N1 C6 C7 114.3(2) . . ?
C5 C6 C7 122.4(3) . . ?
N8 C7 C6 117.9(3) . . ?
N8 C7 H7A 121.0 . . ?
C6 C7 H7A 121.0 . . ?
C7 N8 C9 118.2(2) . . ?
C7 N8 Cu1 113.79(19) . . ?
C9 N8 Cu1 127.65(18) . . ?
C10 C9 C14 120.6(3) . . ?
C10 C9 N8 120.4(3) . . ?
C14 C9 N8 119.0(3) . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C15 120.8(3) . . ?
C13 C12 C15 120.7(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C9 119.2(3) . . ?
C13 C14 H14A 120.4 . . ?
C9 C14 H14A 120.4 . . ?
C27 C15 C12 115.1(3) 15_545 . ?
C27 C15 H15A 108.5 15_545 . ?
C12 C15 H15A 108.5 . . ?
C27 C15 H15B 108.5 15_545 . ?
C12 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 N16 C21 119.0(3) . . ?
C17 N16 Cu1 124.4(2) . . ?
C21 N16 Cu1 116.18(19) . . ?
N16 C17 C18 121.6(3) . . ?
N16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
N16 C21 C20 122.1(3) . . ?
N16 C21 C22 116.2(3) . . ?
C20 C21 C22 121.7(3) . . ?
N23 C22 C21 119.3(3) . . ?
N23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C22 N23 C24 119.8(2) . . ?
C22 N23 Cu1 110.2(2) . . ?
C24 N23 Cu1 130.04(18) . . ?
C29 C24 C25 119.4(3) . . ?
C29 C24 N23 117.9(3) . . ?
C25 C24 N23 122.6(3) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C28 C27 C26 118.0(3) . . ?
C28 C27 C15 119.8(3) . 14_565 ?
C26 C27 C15 122.2(3) . 14_565 ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C24 120.3(3) . . ?
C28 C29 H29A 119.9 . . ?
C24 C29 H29A 119.9 . . ?
O3W O2W O8W 150.1(13) . . ?
O7W O5W O10W 69.0(10) . . ?
O5W O7W O9W 146.3(11) . . ?
O5W O7W O10W 58.8(9) . . ?
O9W O7W O10W 126.4(11) . . ?
O7W O9W O7W 180.0(10) . 10_765 ?
O5W O10W O7W 52.2(9) . . ?
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 1.959(2) . ?
Cu1 N1 2.018(2) . ?
Cu1 N16 2.020(2) . ?
Cu1 N8 2.045(2) . ?
Cu1 N23 2.246(2) . ?
S1 O3 1.441(2) . ?
S1 O4 1.469(2) . ?
S1 O2 1.471(3) . ?
S1 O1 1.518(2) . ?
N1 C2 1.335(4) . ?
N1 C6 1.350(4) . ?
C2 C3 1.379(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.393(5) . ?
C3 H3B 0.9500 . ?
C4 C5 1.390(5) . ?
C4 H4B 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.456(4) . ?
C7 N8 1.275(4) . ?
C7 H7A 0.9500 . ?
N8 C9 1.432(4) . ?
C9 C10 1.367(4) . ?
C9 C14 1.388(4) . ?
C10 C11 1.398(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(5) . ?
C12 C15 1.510(4) . ?
C13 C14 1.379(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C27 1.510(4) 15_545 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N16 C17 1.333(4) . ?
N16 C21 1.355(4) . ?
C17 C18 1.391(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.385(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.462(4) . ?
C22 N23 1.274(4) . ?
C22 H22A 0.9500 . ?
N23 C24 1.414(4) . ?
C24 C29 1.388(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.382(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(4) . ?
C27 C15 1.510(4) 14_565 ?
C28 C29 1.379(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
O2W O3W 1.002(11) . ?
O2W O8W 1.424(18) . ?
O5W O7W 1.211(12) . ?
O5W O10W 1.312(18) . ?
O7W O9W 1.375(11) . ?
O7W O10W 1.432(18) . ?
O9W O7W 1.375(11) 10_765 ?
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
O3 S1 O1 Cu1 -135.28(14) . . . . ?
O4 S1 O1 Cu1 104.60(15) . . . . ?
O2 S1 O1 Cu1 -14.23(17) . . . . ?
N1 Cu1 O1 S1 -86.01(14) . . . . ?
N16 Cu1 O1 S1 87.31(14) . . . . ?
N8 Cu1 O1 S1 -23.1(4) . . . . ?
N23 Cu1 O1 S1 165.40(13) . . . . ?
O1 Cu1 N1 C2 -16.6(3) . . . . ?
N16 Cu1 N1 C2 -151.1(5) . . . . ?
N8 Cu1 N1 C2 178.4(3) . . . . ?
N23 Cu1 N1 C2 77.8(3) . . . . ?
O1 Cu1 N1 C6 162.5(2) . . . . ?
N16 Cu1 N1 C6 28.0(7) . . . . ?
N8 Cu1 N1 C6 -2.5(2) . . . . ?
N23 Cu1 N1 C6 -103.1(2) . . . . ?
C6 N1 C2 C3 1.7(4) . . . . ?
Cu1 N1 C2 C3 -179.3(2) . . . . ?
N1 C2 C3 C4 -1.5(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C2 N1 C6 C5 -0.7(4) . . . . ?
Cu1 N1 C6 C5 -179.9(2) . . . . ?
C2 N1 C6 C7 179.9(3) . . . . ?
Cu1 N1 C6 C7 0.7(3) . . . . ?
C4 C5 C6 N1 -0.5(5) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
N1 C6 C7 N8 2.9(4) . . . . ?
C5 C6 C7 N8 -176.5(3) . . . . ?
C6 C7 N8 C9 -178.5(2) . . . . ?
C6 C7 N8 Cu1 -5.0(3) . . . . ?
O1 Cu1 N8 C7 -60.5(4) . . . . ?
N1 Cu1 N8 C7 4.1(2) . . . . ?
N16 Cu1 N8 C7 -171.2(2) . . . . ?
N23 Cu1 N8 C7 110.8(2) . . . . ?
O1 Cu1 N8 C9 112.2(3) . . . . ?
N1 Cu1 N8 C9 176.8(2) . . . . ?
N16 Cu1 N8 C9 1.6(2) . . . . ?
N23 Cu1 N8 C9 -76.5(2) . . . . ?
C7 N8 C9 C10 53.1(4) . . . . ?
Cu1 N8 C9 C10 -119.4(3) . . . . ?
C7 N8 C9 C14 -128.4(3) . . . . ?
Cu1 N8 C9 C14 59.1(3) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
N8 C9 C10 C11 178.4(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
C10 C11 C12 C15 176.7(3) . . . . ?
C11 C12 C13 C14 1.7(5) . . . . ?
C15 C12 C13 C14 -176.5(3) . . . . ?
C12 C13 C14 C9 -1.1(4) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
N8 C9 C14 C13 -178.3(2) . . . . ?
C11 C12 C15 C27 126.2(4) . . . 15_545 ?
C13 C12 C15 C27 -55.7(5) . . . 15_545 ?
O1 Cu1 N16 C17 -91.1(2) . . . . ?
N1 Cu1 N16 C17 43.3(7) . . . . ?
N8 Cu1 N16 C17 73.3(2) . . . . ?
N23 Cu1 N16 C17 176.3(2) . . . . ?
O1 Cu1 N16 C21 96.4(2) . . . . ?
N1 Cu1 N16 C21 -129.2(5) . . . . ?
N8 Cu1 N16 C21 -99.2(2) . . . . ?
N23 Cu1 N16 C21 3.78(19) . . . . ?
C21 N16 C17 C18 -0.4(4) . . . . ?
Cu1 N16 C17 C18 -172.7(2) . . . . ?
N16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C17 N16 C21 C20 0.2(4) . . . . ?
Cu1 N16 C21 C20 173.1(2) . . . . ?
C17 N16 C21 C22 -178.4(3) . . . . ?
Cu1 N16 C21 C22 -5.5(3) . . . . ?
C19 C20 C21 N16 0.1(4) . . . . ?
C19 C20 C21 C22 178.7(3) . . . . ?
N16 C21 C22 N23 4.3(4) . . . . ?
C20 C21 C22 N23 -174.4(3) . . . . ?
C21 C22 N23 C24 179.7(2) . . . . ?
C21 C22 N23 Cu1 -1.0(3) . . . . ?
O1 Cu1 N23 C22 -94.7(2) . . . . ?
N1 Cu1 N23 C22 171.3(2) . . . . ?
N16 Cu1 N23 C22 -1.5(2) . . . . ?
N8 Cu1 N23 C22 87.7(2) . . . . ?
O1 Cu1 N23 C24 84.5(2) . . . . ?
N1 Cu1 N23 C24 -9.5(3) . . . . ?
N16 Cu1 N23 C24 177.7(2) . . . . ?
N8 Cu1 N23 C24 -93.1(2) . . . . ?
C22 N23 C24 C29 145.6(3) . . . . ?
Cu1 N23 C24 C29 -33.6(4) . . . . ?
C22 N23 C24 C25 -36.0(4) . . . . ?
Cu1 N23 C24 C25 144.9(2) . . . . ?
C29 C24 C25 C26 -1.0(5) . . . . ?
N23 C24 C25 C26 -179.4(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C25 C26 C27 C15 175.9(3) . . . 14_565 ?
C26 C27 C28 C29 0.4(5) . . . . ?
C15 C27 C28 C29 -176.5(3) 14_565 . . . ?
C27 C28 C29 C24 -0.2(5) . . . . ?
C25 C24 C29 C28 0.5(5) . . . . ?
N23 C24 C29 C28 179.0(3) . . . . ?
O10W O5W O7W O9W -110(2) . . . . ?
O5W O7W O9W O7W -146(100) . . . 10_765 ?
O10W O7W O9W O7W 127(100) . . . 10_765 ?
O9W O7W O10W O5W 139.6(14) . . . . ?
