#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:50:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105381.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_7105381
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 O30 S6 + 24 H2 O'
_chemical_formula_sum            'C144 H156 Cu6 N24 O54 S6'
_chemical_formula_weight         3660.53
_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                   23.4688(3)
_cell_length_b                   23.4688(3)
_cell_length_c                   25.3619(5)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.41
_cell_volume                     12097.5(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            55153
_diffrn_reflns_theta_full        31.55
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5670
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         8975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0887P)²+2.4209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                6296
_reflns_number_total             8975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925469b.txt
_cod_data_source_block           shelxl_3
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7105381
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 0.586817(13) 0.560581(12) 0.146056(10) 0.02143(9) Uani 1 1 d . . .
S1 S 0.61416(3) 0.60905(3) 0.25492(2) 0.02520(13) Uani 1 1 d . . .
O1 O 0.64524(8) 0.59468(8) 0.20754(6) 0.0286(3) Uani 1 1 d . . .
O2 O 0.55446(9) 0.60745(9) 0.23575(7) 0.0359(4) Uani 1 1 d . . .
O3 O 0.59750(9) 0.55725(8) 0.29434(7) 0.0350(4) Uani 1 1 d . . .
O4 O 0.66172(10) 0.67296(8) 0.27589(7) 0.0376(4) Uani 1 1 d . . .
N1 N 0.61280(9) 0.65165(9) 0.11961(7) 0.0236(4) Uani 1 1 d . . .
C2 C 0.58178(12) 0.68464(11) 0.13213(10) 0.0281(5) Uani 1 1 d . . .
H2 H 0.5479 0.6668 0.1579 0.034 Uiso 1 1 calc R . .
C3 C 0.59779(13) 0.74414(12) 0.10844(10) 0.0321(5) Uani 1 1 d . . .
H3 H 0.5751 0.7666 0.1180 0.039 Uiso 1 1 calc R . .
C4 C 0.64701(13) 0.77052(12) 0.07078(10) 0.0328(5) Uani 1 1 d . . .
H4 H 0.6585 0.8111 0.0541 0.039 Uiso 1 1 calc R . .
C5 C 0.67912(12) 0.73668(11) 0.05797(10) 0.0297(5) Uani 1 1 d . . .
H5 H 0.7132 0.7537 0.0323 0.036 Uiso 1 1 calc R . .
C6 C 0.66098(11) 0.67738(11) 0.08306(9) 0.0251(4) Uani 1 1 d . . .
C7 C 0.69219(11) 0.63878(11) 0.06978(9) 0.0265(4) Uani 1 1 d . . .
H7 H 0.7285 0.6559 0.0462 0.032 Uiso 1 1 calc R . .
N8 N 0.67016(9) 0.58157(9) 0.09020(8) 0.0243(4) Uani 1 1 d . . .
C9 C 0.69962(11) 0.54363(11) 0.07605(9) 0.0254(4) Uani 1 1 d . . .
C10 C 0.69759(12) 0.49849(12) 0.11232(10) 0.0306(5) Uani 1 1 d . . .
H10 H 0.6765 0.4937 0.1453 0.037 Uiso 1 1 calc R . .
C11 C 0.72584(12) 0.46034(13) 0.10126(11) 0.0337(5) Uani 1 1 d . . .
H11 H 0.7242 0.4294 0.1263 0.040 Uiso 1 1 calc R . .
C12 C 0.75631(13) 0.46805(12) 0.05337(11) 0.0349(6) Uani 1 1 d . . .
C13 C 0.75800(13) 0.51186(13) 0.01636(11) 0.0359(6) Uani 1 1 d . . .
H13 H 0.7790 0.5162 -0.0166 0.043 Uiso 1 1 calc R . .
C14 C 0.72915(13) 0.54954(13) 0.02714(10) 0.0326(5) Uani 1 1 d . . .
H14 H 0.7295 0.5792 0.0015 0.039 Uiso 1 1 calc R . .
O15 O 0.78180(11) 0.42706(10) 0.04343(9) 0.0499(6) Uani 1 1 d . . .
N16 N 0.54630(10) 0.46658(9) 0.17086(8) 0.0246(4) Uani 1 1 d . . .
C17 C 0.56895(12) 0.44274(12) 0.20792(10) 0.0309(5) Uani 1 1 d . . .
H17 H 0.6079 0.4721 0.2265 0.037 Uiso 1 1 calc R . .
C18 C 0.53684(14) 0.37584(13) 0.22020(11) 0.0372(6) Uani 1 1 d . . .
H18 H 0.5546 0.3598 0.2461 0.045 Uiso 1 1 calc R . .
C19 C 0.47957(15) 0.33326(13) 0.19463(11) 0.0390(6) Uani 1 1 d . . .
H19 H 0.4573 0.2876 0.2028 0.047 Uiso 1 1 calc R . .
C20 C 0.45437(13) 0.35766(12) 0.15657(10) 0.0336(5) Uani 1 1 d . . .
H20 H 0.4146 0.3295 0.1385 0.040 Uiso 1 1 calc R . .
C21 C 0.48963(12) 0.42477(11) 0.14617(9) 0.0266(4) Uani 1 1 d . . .
C22 C 0.46799(11) 0.45537(11) 0.10710(9) 0.0265(4) Uani 1 1 d . . .
H22 H 0.4271 0.4308 0.0893 0.032 Uiso 1 1 calc R . .
N23 N 0.50615(9) 0.51674(9) 0.09757(8) 0.0236(4) Uani 1 1 d . . .
C24 C 0.48509(11) 0.54789(11) 0.06049(10) 0.0261(4) Uani 1 1 d . . .
C25 C 0.52858(11) 0.58742(11) 0.02158(9) 0.0256(4) Uani 1 1 d . . .
H25 H 0.5708 0.5913 0.0187 0.031 Uiso 1 1 calc R . .
C26 C 0.51029(12) 0.62119(11) -0.01305(10) 0.0306(5) Uani 1 1 d . . .
H26 H 0.5400 0.6486 -0.0396 0.037 Uiso 1 1 calc R . .
C27 C 0.44901(13) 0.61476(12) -0.00875(11) 0.0368(6) Uani 1 1 d . . .
C28 C 0.40493(13) 0.57444(14) 0.02882(14) 0.0481(8) Uani 1 1 d . . .
H28 H 0.3624 0.5698 0.0308 0.058 Uiso 1 1 calc R . .
C29 C 0.42277(12) 0.54056(14) 0.06377(12) 0.0411(7) Uani 1 1 d . . .
H29 H 0.3925 0.5126 0.0897 0.049 Uiso 1 1 calc R . .
O1W O 0.6667 0.3333 0.2366(4) 0.075(2) Uiso 0.67 3 d SP . .
O2W O 0.6611(3) 0.4878(3) 0.3191(3) 0.0792(16) Uiso 0.50 1 d P . .
O3W O 0.6112(3) 0.4593(3) 0.3400(3) 0.0893(19) Uiso 0.50 1 d P . .
O4W O 0.8676(4) 0.6815(4) 0.0859(3) 0.095(2) Uiso 0.50 1 d P . .
O5W O 0.7112(3) 0.4637(3) 0.2825(3) 0.0828(17) Uiso 0.50 1 d P . .
O6W O 0.9113(4) 0.7442(4) 0.1070(3) 0.102(2) Uiso 0.50 1 d P . .
O7W O 0.3333 0.6667 0.1667 0.132(9) Uiso 0.42 6 d SP . .
O8W O 0.8815(4) 0.6875(4) 0.1330(4) 0.109(2) Uiso 0.50 1 d P . .
O9W O 0.6667 0.3333 0.2978(10) 0.129(8) Uiso 0.33 3 d SP . .
O10W O 0.5509(8) 0.4579(8) 0.3636(6) 0.129(5) Uiso 0.30 1 d P . .
O11W O 0.6667 0.3333 0.2004(8) 0.080(4) Uiso 0.33 3 d SP . .
O12W O 0.2734(13) 0.7098(13) 0.1465(10) 0.134(8) Uiso 0.19 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 N16 92.83(8) . . ?
O1 Cu1 N1 93.02(7) . . ?
N16 Cu1 N1 171.05(8) . . ?
O1 Cu1 N23 164.14(7) . . ?
N16 Cu1 N23 79.99(8) . . ?
N1 Cu1 N23 92.65(7) . . ?
O1 Cu1 N8 93.27(7) . . ?
N16 Cu1 N8 108.48(7) . . ?
N1 Cu1 N8 77.93(7) . . ?
N23 Cu1 N8 102.39(7) . . ?
O4 S1 O2 112.31(12) . . ?
O4 S1 O3 110.80(11) . . ?
O2 S1 O3 110.45(11) . . ?
O4 S1 O1 108.12(11) . . ?
O2 S1 O1 106.81(10) . . ?
O3 S1 O1 108.16(10) . . ?
S1 O1 Cu1 113.66(9) . . ?
C2 N1 C6 118.7(2) . . ?
C2 N1 Cu1 124.66(16) . . ?
C6 N1 Cu1 116.33(15) . . ?
N1 C2 C3 121.8(2) . . ?
N1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 122.1(2) . . ?
N1 C6 C7 116.67(19) . . ?
C5 C6 C7 121.2(2) . . ?
N8 C7 C6 119.4(2) . . ?
N8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 N8 C9 119.1(2) . . ?
C7 N8 Cu1 109.45(15) . . ?
C9 N8 Cu1 131.40(15) . . ?
C10 C9 C14 119.5(2) . . ?
C10 C9 N8 118.1(2) . . ?
C14 C9 N8 122.4(2) . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 O15 116.5(2) . . ?
C13 C12 O15 122.2(2) . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C12 O15 C27 117.9(2) . 12_655 ?
C17 N16 C21 118.5(2) . . ?
C17 N16 Cu1 127.60(17) . . ?
C21 N16 Cu1 113.90(15) . . ?
N16 C17 C18 121.7(2) . . ?
N16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 119.3(2) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 117.5(3) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
N16 C21 C20 123.2(2) . . ?
N16 C21 C22 114.67(19) . . ?
C20 C21 C22 122.1(2) . . ?
N23 C22 C21 117.5(2) . . ?
N23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C22 N23 C24 118.3(2) . . ?
C22 N23 Cu1 113.67(16) . . ?
C24 N23 Cu1 127.53(14) . . ?
C29 C24 C25 120.2(2) . . ?
C29 C24 N23 120.8(2) . . ?
C25 C24 N23 119.0(2) . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.1(2) . . ?
C26 C27 O15 122.2(3) . 11_565 ?
C28 C27 O15 116.7(3) . 11_565 ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 119.5(2) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O11W O1W O9W 180.000(7) . . ?
O3W O2W O5W 133.9(6) . . ?
O2W O3W O10W 149.4(9) . . ?
O8W O4W O6W 59.9(6) . . ?
O8W O6W O4W 53.1(5) . . ?
O4W O8W O6W 67.0(7) . . ?
O1W O9W O9W 179.997(2) . 16_655 ?
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 1.9634(17) . ?
Cu1 N16 2.0171(19) . ?
Cu1 N1 2.0214(18) . ?
Cu1 N23 2.0511(19) . ?
Cu1 N8 2.2610(19) . ?
S1 O4 1.4506(17) . ?
S1 O2 1.4655(19) . ?
S1 O3 1.4681(18) . ?
S1 O1 1.5282(17) . ?
N1 C2 1.340(3) . ?
N1 C6 1.349(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.461(3) . ?
C7 N8 1.282(3) . ?
C7 H7 0.9500 . ?
N8 C9 1.419(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.393(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(4) . ?
C12 O15 1.387(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O15 C27 1.386(3) 12_655 ?
N16 C17 1.333(3) . ?
N16 C21 1.349(3) . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.456(3) . ?
C22 N23 1.282(3) . ?
C22 H22 0.9500 . ?
N23 C24 1.423(3) . ?
C24 C29 1.387(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(4) . ?
C27 O15 1.386(3) 11_565 ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O1W O11W 0.918(17) . ?
O1W O9W 1.55(3) . ?
O2W O3W 1.148(8) . ?
O2W O5W 1.796(9) . ?
O3W O10W 1.523(17) . ?
O4W O8W 1.227(10) . ?
O4W O6W 1.413(10) . ?
O6W O8W 1.328(10) . ?
O9W O9W 1.80(5) 16_655 ?
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
O4 S1 O1 Cu1 -134.24(11) . . . . ?
O2 S1 O1 Cu1 -13.16(13) . . . . ?
O3 S1 O1 Cu1 105.73(11) . . . . ?
N16 Cu1 O1 S1 -87.52(11) . . . . ?
N1 Cu1 O1 S1 85.70(11) . . . . ?
N23 Cu1 O1 S1 -25.1(3) . . . . ?
N8 Cu1 O1 S1 163.77(11) . . . . ?
O1 Cu1 N1 C2 -91.17(19) . . . . ?
N16 Cu1 N1 C2 39.5(6) . . . . ?
N23 Cu1 N1 C2 74.01(19) . . . . ?
N8 Cu1 N1 C2 176.1(2) . . . . ?
O1 Cu1 N1 C6 95.24(16) . . . . ?
N16 Cu1 N1 C6 -134.1(5) . . . . ?
N23 Cu1 N1 C6 -99.58(16) . . . . ?
N8 Cu1 N1 C6 2.53(16) . . . . ?
C6 N1 C2 C3 0.2(3) . . . . ?
Cu1 N1 C2 C3 -173.26(18) . . . . ?
N1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C2 N1 C6 C5 -0.3(3) . . . . ?
Cu1 N1 C6 C5 173.72(17) . . . . ?
C2 N1 C6 C7 -178.5(2) . . . . ?
Cu1 N1 C6 C7 -4.5(3) . . . . ?
C4 C5 C6 N1 0.1(3) . . . . ?
C4 C5 C6 C7 178.2(2) . . . . ?
N1 C6 C7 N8 4.5(3) . . . . ?
C5 C6 C7 N8 -173.7(2) . . . . ?
C6 C7 N8 C9 178.4(2) . . . . ?
C6 C7 N8 Cu1 -2.2(3) . . . . ?
O1 Cu1 N8 C7 -92.51(16) . . . . ?
N16 Cu1 N8 C7 173.40(15) . . . . ?
N1 Cu1 N8 C7 -0.12(16) . . . . ?
N23 Cu1 N8 C7 89.96(16) . . . . ?
O1 Cu1 N8 C9 86.9(2) . . . . ?
N16 Cu1 N8 C9 -7.2(2) . . . . ?
N1 Cu1 N8 C9 179.2(2) . . . . ?
N23 Cu1 N8 C9 -90.7(2) . . . . ?
C7 N8 C9 C10 152.1(2) . . . . ?
Cu1 N8 C9 C10 -27.2(3) . . . . ?
C7 N8 C9 C14 -28.9(3) . . . . ?
Cu1 N8 C9 C14 151.75(19) . . . . ?
C14 C9 C10 C11 1.6(4) . . . . ?
N8 C9 C10 C11 -179.4(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C10 C11 C12 O15 -177.8(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
O15 C12 C13 C14 176.9(3) . . . . ?
C12 C13 C14 C9 1.2(4) . . . . ?
C10 C9 C14 C13 -2.3(4) . . . . ?
N8 C9 C14 C13 178.8(2) . . . . ?
C11 C12 O15 C27 -153.5(3) . . . 12_655 ?
C13 C12 O15 C27 29.9(4) . . . 12_655 ?
O1 Cu1 N16 C17 -15.4(2) . . . . ?
N1 Cu1 N16 C17 -146.1(4) . . . . ?
N23 Cu1 N16 C17 178.8(2) . . . . ?
N8 Cu1 N16 C17 79.0(2) . . . . ?
O1 Cu1 N16 C21 164.28(16) . . . . ?
N1 Cu1 N16 C21 33.6(6) . . . . ?
N23 Cu1 N16 C21 -1.49(15) . . . . ?
N8 Cu1 N16 C21 -101.32(16) . . . . ?
C21 N16 C17 C18 2.3(3) . . . . ?
Cu1 N16 C17 C18 -178.03(18) . . . . ?
N16 C17 C18 C19 -1.6(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C17 N16 C21 C20 -1.6(3) . . . . ?
Cu1 N16 C21 C20 178.74(19) . . . . ?
C17 N16 C21 C22 178.8(2) . . . . ?
Cu1 N16 C21 C22 -0.9(2) . . . . ?
C19 C20 C21 N16 0.1(4) . . . . ?
C19 C20 C21 C22 179.7(2) . . . . ?
N16 C21 C22 N23 4.5(3) . . . . ?
C20 C21 C22 N23 -175.1(2) . . . . ?
C21 C22 N23 C24 -178.4(2) . . . . ?
C21 C22 N23 Cu1 -5.7(3) . . . . ?
O1 Cu1 N23 C22 -60.1(3) . . . . ?
N16 Cu1 N23 C22 3.98(17) . . . . ?
N1 Cu1 N23 C22 -170.89(17) . . . . ?
N8 Cu1 N23 C22 110.88(17) . . . . ?
O1 Cu1 N23 C24 111.9(3) . . . . ?
N16 Cu1 N23 C24 175.9(2) . . . . ?
N1 Cu1 N23 C24 1.05(19) . . . . ?
N8 Cu1 N23 C24 -77.18(19) . . . . ?
C22 N23 C24 C29 49.1(3) . . . . ?
Cu1 N23 C24 C29 -122.5(2) . . . . ?
C22 N23 C24 C25 -132.6(2) . . . . ?
Cu1 N23 C24 C25 55.8(3) . . . . ?
C29 C24 C25 C26 1.9(4) . . . . ?
N23 C24 C25 C26 -176.3(2) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C25 C26 C27 O15 -177.5(2) . . . 11_565 ?
C26 C27 C28 C29 1.3(5) . . . . ?
O15 C27 C28 C29 177.9(3) 11_565 . . . ?
C25 C24 C29 C28 -1.8(4) . . . . ?
N23 C24 C29 C28 176.5(3) . . . . ?
C27 C28 C29 C24 0.2(5) . . . . ?
O5W O2W O3W O10W -161.6(15) . . . . ?
O11W O1W O9W O9W 0(100) . . . 16_655 ?
