#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032837.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_7032837
loop_
_publ_author_name
'Mochizuki, Masaru'
'Inoue, Tatsunari'
'Yamanishi, Katsunori'
'Koike, Shiori'
'Kondo, Mitsuru'
'Zhang, Liang'
'Aoki, Hiromi'
_publ_section_title
;
 Efficient removal of perchlorate ion from water by a water-insoluble M2L4
 type compound.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17924
_journal_page_last               17927
_journal_paper_doi               10.1039/c4dt02900c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C100 H112 Cu2 N16 O16 S2'
_chemical_formula_sum            'C100 H112 Cu2 N16 O16 S2'
_chemical_formula_weight         1985.29
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 126.072(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.508(15)
_cell_length_b                   24.484(19)
_cell_length_c                   13.377(12)
_cell_measurement_reflns_used    6425
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      3.07
_cell_volume                     5164(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17632
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2084.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.020
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     37
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?²(Fo²)+(0.1065P)²+16.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                3846
_reflns_number_total             5174
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4dt02900c2.cif
_cod_data_source_block           1-SO4
_cod_depositor_comments
'Adding full bibliography for 7032836--7032837.cif.'
_cod_original_cell_volume        5164(8)
_cod_database_code               7032837
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 -X,-Y,-Z
4 +X,-Y,+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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
Cu1 Cu 1.0000 0.13522(3) 1.0000 0.0429(3) Uani 1.0 4 d .
S1 S 0.9768(4) 0.0000 1.0087(5) 0.0851(15) Uani 0.5000 4 d .
S2 S 0.5550(8) 0.0000 0.0507(12) 0.259(8) Uani 0.5000 4 d .
O1 O 1.0061(19) 0.0484(3) 0.986(3) 0.069(4) Uani 0.5000 8 d .
O2 O 0.8853(6) 0.0000 0.9000(12) 0.091(4) Uani 0.5000 4 d .
O3 O 0.9890(10) 0.0000 1.1274(11) 0.097(5) Uani 0.5000 4 d .
O4 O 0.4747(10) 0.0000 0.038(2) 0.265(8) Uani 0.5000 4 d .
O5 O 0.5723(13) -0.0554(3) 0.028(3) 0.263(9) Uani 0.2500 8 d .
O6 O 0.5484(14) 0.0381(8) -0.040(3) 0.263(8) Uani 0.2500 8 d .
O7 O 0.6243(12) 0.0174(11) 0.1766(15) 0.261(8) Uani 0.2500 8 d .
O8 O 0.6525(7) 0.1271(5) 0.2242(10) 0.171(4) Uiso 0.8125 8 d .
O9 O 0.4809(11) 0.0000 -0.2861(16) 0.204(6) Uiso 0.8750 4 d .
O10 O 0.5461(13) -0.1456(8) -0.056(2) 0.175(7) Uiso 0.4375 8 d .
O11 O 0.492(2) -0.1103(14) 0.205(3) 0.191(11) Uiso 0.3125 8 d .
N1 N 1.1040(3) 0.14635(15) 1.0040(4) 0.0466(9) Uani 1.0 8 d .
N2 N 1.2029(3) 0.12670(15) 0.9785(4) 0.0499(9) Uani 1.0 8 d .
N3 N 0.9261(3) 0.14050(15) 0.8152(4) 0.0467(9) Uani 1.0 8 d .
N4 N 0.8113(3) 0.12472(16) 0.6261(4) 0.0525(10) Uani 1.0 8 d .
C1 C 1.1269(3) 0.11390(19) 0.9512(5) 0.0509(11) Uani 1.0 8 d .
C2 C 1.2327(3) 0.17101(18) 1.0563(4) 0.0469(10) Uani 1.0 8 d .
C3 C 1.1697(3) 0.18333(17) 1.0706(4) 0.0463(10) Uani 1.0 8 d .
C4 C 1.1792(4) 0.22780(19) 1.1423(5) 0.0561(12) Uani 1.0 8 d .
C5 C 1.2531(4) 0.2569(2) 1.1980(5) 0.0657(14) Uani 1.0 8 d .
C6 C 1.3166(4) 0.2431(3) 1.1845(5) 0.0652(14) Uani 1.0 8 d .
C7 C 1.3076(4) 0.1998(2) 1.1140(5) 0.0587(12) Uani 1.0 8 d .
C8 C 1.2471(4) 0.1016(2) 0.9313(6) 0.0621(13) Uani 1.0 8 d .
C9 C 1.2078(3) 0.04944(19) 0.8617(5) 0.0520(11) Uani 1.0 8 d .
C10 C 1.2343(4) 0.0000 0.9270(6) 0.0526(15) Uani 1.0 4 d .
C11 C 1.2911(6) 0.0000 1.0662(8) 0.084(3) Uani 1.0 4 d .
C12 C 1.1513(4) 0.0495(2) 0.7342(5) 0.0593(13) Uani 1.0 8 d .
C13 C 1.1209(5) 0.1016(3) 0.6605(7) 0.095(3) Uani 1.0 8 d .
C14 C 1.1238(5) 0.0000 0.6738(7) 0.0638(18) Uani 1.0 4 d .
C15 C 0.8595(3) 0.10936(19) 0.7457(4) 0.0508(11) Uani 1.0 8 d .
C16 C 0.8493(3) 0.16960(19) 0.6175(5) 0.0521(11) Uani 1.0 8 d .
C17 C 0.9212(3) 0.17973(18) 0.7352(4) 0.0496(10) Uani 1.0 8 d .
C18 C 0.9721(4) 0.2246(2) 0.7582(6) 0.0641(13) Uani 1.0 8 d .
C19 C 0.9490(4) 0.2567(3) 0.6582(6) 0.0766(17) Uani 1.0 8 d .
C20 C 0.8767(4) 0.2455(3) 0.5397(6) 0.0746(16) Uani 1.0 8 d .
C21 C 0.8259(4) 0.2020(3) 0.5168(5) 0.0652(14) Uani 1.0 8 d .
C22 C 0.7295(4) 0.1023(3) 0.5237(5) 0.0687(15) Uani 1.0 8 d .
C23 C 0.7068(3) 0.04913(19) 0.5545(4) 0.0535(11) Uani 1.0 8 d .
C24 C 0.7336(4) 0.0000 0.5356(6) 0.0536(16) Uani 1.0 4 d .
C25 C 0.7885(7) 0.0000 0.4913(10) 0.090(3) Uani 1.0 4 d .
C26 C 0.6564(3) 0.0490(2) 0.5964(5) 0.0595(13) Uani 1.0 8 d .
C27 C 0.6266(5) 0.1020(3) 0.6186(7) 0.091(2) Uani 1.0 8 d .
C28 C 0.6329(5) 0.0000 0.6172(7) 0.0637(18) Uani 1.0 4 d .
H1 H 1.0940 0.0849 0.9002 0.0611 Uiso 1.0 8 calc R
H4 H 1.1373 0.2374 1.1521 0.0673 Uiso 1.0 8 calc R
H5 H 1.2613 0.2869 1.2465 0.0788 Uiso 1.0 8 calc R
H6 H 1.3660 0.2638 1.2244 0.0782 Uiso 1.0 8 calc R
H7 H 1.3498 0.1901 1.1052 0.0705 Uiso 1.0 8 calc R
H8A H 1.3054 0.0944 1.0005 0.0746 Uiso 1.0 8 calc R
H8B H 1.2482 0.1275 0.8773 0.0746 Uiso 1.0 8 calc R
H11A H 1.3493 0.0000 1.0951 0.1011 Uiso 1.0 4 calc R
H11B H 1.2801 -0.0320 1.0961 0.1011 Uiso 0.5000 8 calc R
H11C H 1.2801 0.0320 1.0961 0.1011 Uiso 0.5000 8 calc R
H13A H 1.1006 0.1260 0.6939 0.1144 Uiso 1.0 8 calc R
H13B H 1.0758 0.0936 0.5758 0.1144 Uiso 1.0 8 calc R
H13C H 1.1669 0.1185 0.6646 0.1144 Uiso 1.0 8 calc R
H14 H 1.0849 0.0000 0.5881 0.0765 Uiso 1.0 4 calc R
H15 H 0.8468 0.0797 0.7756 0.0610 Uiso 1.0 8 calc R
H18 H 1.0197 0.2326 0.8374 0.0769 Uiso 1.0 8 calc R
H19 H 0.9825 0.2866 0.6700 0.0919 Uiso 1.0 8 calc R
H20 H 0.8628 0.2683 0.4747 0.0895 Uiso 1.0 8 calc R
H21 H 0.7779 0.1944 0.4376 0.0782 Uiso 1.0 8 calc R
H22A H 0.7311 0.0966 0.4533 0.0824 Uiso 1.0 8 calc R
H22B H 0.6854 0.1289 0.4997 0.0824 Uiso 1.0 8 calc R
H25A H 0.7534 0.0000 0.4026 0.1084 Uiso 1.0 4 calc R
H25B H 0.8237 -0.0320 0.5215 0.1084 Uiso 0.5000 8 calc R
H25C H 0.8237 0.0320 0.5215 0.1084 Uiso 0.5000 8 calc R
H27A H 0.6697 0.1294 0.6481 0.1095 Uiso 1.0 8 calc R
H27B H 0.6158 0.0960 0.6791 0.1095 Uiso 1.0 8 calc R
H27C H 0.5755 0.1141 0.5425 0.1095 Uiso 1.0 8 calc R
H28 H 0.5998 0.0000 0.6464 0.0765 Uiso 1.0 4 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 14.6(16) yes . 2_757
O1 Cu1 N1 91.7(11) yes . .
O1 Cu1 N1 103.8(11) yes . 2_757
O1 Cu1 N3 89.6(7) yes . .
O1 Cu1 N3 97.7(7) yes . 2_757
O1 Cu1 N1 103.8(11) yes 2_757 .
O1 Cu1 N1 91.7(11) yes 2_757 2_757
O1 Cu1 N3 97.7(7) yes 2_757 .
O1 Cu1 N3 89.6(7) yes 2_757 2_757
N1 Cu1 N1 164.46(16) yes . 2_757
N1 Cu1 N3 90.32(19) yes . .
N1 Cu1 N3 88.68(19) yes . 2_757
N1 Cu1 N3 88.68(19) yes 2_757 .
N1 Cu1 N3 90.32(19) yes 2_757 2_757
N3 Cu1 N3 172.60(16) yes . 2_757
O1 S1 O1 22(3) yes . 2_757
O1 S1 O1 134(3) yes . 3_757
O1 S1 O1 113(3) yes . 4_555
O1 S1 O2 101.1(10) yes . .
O1 S1 O3 113.7(13) yes . .
O1 S1 O1 152(3) yes 2_757 3_757
O1 S1 O1 134(3) yes 2_757 4_555
O1 S1 O2 100.6(12) yes 2_757 .
O1 S1 O3 94.3(17) yes 2_757 .
O1 S1 O1 22(3) yes 3_757 4_555
O1 S1 O2 100.6(12) yes 3_757 .
O1 S1 O3 94.3(17) yes 3_757 .
O1 S1 O2 101.1(10) yes 4_555 .
O1 S1 O3 113.7(13) yes 4_555 .
O2 S1 O3 113.2(12) yes . .
S2 S2 O4 33.8(12) yes 2_655 .
S2 S2 O4 57.9(17) yes 2_655 2_655
S2 S2 O5 99.6(9) yes 2_655 .
S2 S2 O5 99.6(9) yes 2_655 4_555
S2 S2 O6 83.6(11) yes 2_655 .
S2 S2 O6 42.9(8) yes 2_655 2_655
S2 S2 O6 42.9(8) yes 2_655 3_655
S2 S2 O6 83.6(11) yes 2_655 4_555
S2 S2 O7 140.7(17) yes 2_655 .
S2 S2 O7 140.7(17) yes 2_655 4_555
O4 S2 O4 91.7(19) yes . 2_655
O4 S2 O5 109.5(13) yes . .
O4 S2 O5 109.5(13) yes . 4_555
O4 S2 O6 109.4(14) yes . .
O4 S2 O6 25.8(7) yes . 2_655
O4 S2 O6 25.8(7) yes . 3_655
O4 S2 O6 109.4(14) yes . 4_555
O4 S2 O7 109.3(18) yes . .
O4 S2 O7 109.3(18) yes . 4_555
O4 S2 O5 78.0(15) yes 2_655 .
O4 S2 O5 78.0(15) yes 2_655 4_555
O4 S2 O6 45.0(12) yes 2_655 .
O4 S2 O6 93.2(17) yes 2_655 2_655
O4 S2 O6 93.2(17) yes 2_655 3_655
O4 S2 O6 45.0(12) yes 2_655 4_555
O4 S2 O7 153(2) yes 2_655 .
O4 S2 O7 153(2) yes 2_655 4_555
O5 S2 O5 134(3) yes . 4_555
O5 S2 O6 110(3) yes . .
O5 S2 O6 135.0(14) yes . 2_655
O5 S2 O6 84.5(15) yes . 3_655
O5 S2 O6 33.5(16) yes . 4_555
O5 S2 O7 109.6(14) yes . .
O5 S2 O7 78.5(15) yes . 4_555
O5 S2 O6 33.5(16) yes 4_555 .
O5 S2 O6 84.5(15) yes 4_555 2_655
O5 S2 O6 135.0(14) yes 4_555 3_655
O5 S2 O6 110(3) yes 4_555 4_555
O5 S2 O7 78.5(15) yes 4_555 .
O5 S2 O7 109.6(14) yes 4_555 4_555
O6 S2 O6 92.4(14) yes . 2_655
O6 S2 O6 126.5(12) yes . 3_655
O6 S2 O6 78.8(17) yes . 4_555
O6 S2 O7 109.5(14) yes . .
O6 S2 O7 134.5(17) yes . 4_555
O6 S2 O6 51.6(10) yes 2_655 3_655
O6 S2 O6 126.5(12) yes 2_655 4_555
O6 S2 O7 98.4(15) yes 2_655 .
O6 S2 O7 113.5(17) yes 2_655 4_555
O6 S2 O6 92.4(14) yes 3_655 4_555
O6 S2 O7 113.5(17) yes 3_655 .
O6 S2 O7 98.4(15) yes 3_655 4_555
O6 S2 O7 134.5(17) yes 4_555 .
O6 S2 O7 109.5(14) yes 4_555 4_555
O7 S2 O7 33.7(14) yes . 4_555
Cu1 O1 S1 139(3) yes . .
Cu1 O1 S1 170(2) yes . 2_757
Cu1 O1 O1 82.7(14) yes . 2_757
S1 O1 S1 46.4(8) yes . 2_757
S1 O1 O1 57.7(18) yes . 2_757
S1 O1 O1 100(2) yes 2_757 2_757
S2 O4 S2 88(3) yes . 2_655
S2 O4 O5 106.9(18) yes . 2_655
S2 O4 O5 106.9(18) yes . 3_655
S2 O4 O6 116(2) yes . 2_655
S2 O4 O6 116(2) yes . 3_655
S2 O4 O5 65.4(14) yes 2_655 2_655
S2 O4 O5 65.4(14) yes 2_655 3_655
S2 O4 O6 94.1(18) yes 2_655 2_655
S2 O4 O6 94.1(18) yes 2_655 3_655
O5 O4 O5 117.9(13) yes 2_655 3_655
O5 O4 O6 132(2) yes 2_655 2_655
O5 O4 O6 29(2) yes 2_655 3_655
O5 O4 O6 29(2) yes 3_655 2_655
O5 O4 O6 132(2) yes 3_655 3_655
O6 O4 O6 127(4) yes 2_655 3_655
S2 O5 O4 36.7(11) yes . 2_655
S2 O5 O6 73(2) yes . 4_555
O4 O5 O6 37(3) yes 2_655 4_555
S2 O6 S2 53.5(11) yes . 2_655
S2 O6 O4 40.9(17) yes . 2_655
S2 O6 O5 73(3) yes . 4_555
S2 O6 O4 38.0(17) yes 2_655 2_655
S2 O6 O5 101(4) yes 2_655 4_555
O4 O6 O5 113(4) yes 2_655 4_555
S2 O7 O7 73.1(16) yes . 4_555
Cu1 N1 C1 124.3(4) yes . .
Cu1 N1 C3 130.0(4) yes . .
C1 N1 C3 105.3(5) yes . .
C1 N2 C2 107.3(6) yes . .
C1 N2 C8 128.4(4) yes . .
C2 N2 C8 124.2(5) yes . .
Cu1 N3 C15 122.1(4) yes . .
Cu1 N3 C17 131.6(3) yes . .
C15 N3 C17 105.4(4) yes . .
C15 N4 C16 106.9(4) yes . .
C15 N4 C22 128.4(5) yes . .
C16 N4 C22 124.5(4) yes . .
N1 C1 N2 112.8(4) yes . .
N2 C2 C3 105.3(5) yes . .
N2 C2 C7 131.7(7) yes . .
C3 C2 C7 123.1(5) yes . .
N1 C3 C2 109.3(5) yes . .
N1 C3 C4 130.8(6) yes . .
C2 C3 C4 119.9(5) yes . .
C3 C4 C5 116.9(7) yes . .
C4 C5 C6 122.3(6) yes . .
C5 C6 C7 121.1(6) yes . .
C2 C7 C6 116.7(7) yes . .
N2 C8 C9 114.1(6) yes . .
C8 C9 C10 118.9(5) yes . .
C8 C9 C12 120.7(5) yes . .
C10 C9 C12 120.2(5) yes . .
C9 C10 C9 119.5(6) yes . 4_555
C9 C10 C11 120.2(3) yes . .
C9 C10 C11 120.2(3) yes 4_555 .
C9 C12 C13 122.0(5) yes . .
C9 C12 C14 118.3(5) yes . .
C13 C12 C14 119.6(6) yes . .
C12 C14 C12 123.2(6) yes . 4_555
N3 C15 N4 112.9(5) yes . .
N4 C16 C17 106.5(5) yes . .
N4 C16 C21 131.0(4) yes . .
C17 C16 C21 122.5(5) yes . .
N3 C17 C16 108.4(5) yes . .
N3 C17 C18 131.0(4) yes . .
C16 C17 C18 120.5(5) yes . .
C17 C18 C19 117.0(5) yes . .
C18 C19 C20 121.6(7) yes . .
C19 C20 C21 121.8(7) yes . .
C16 C21 C20 116.6(5) yes . .
N4 C22 C23 113.6(4) yes . .
C22 C23 C24 119.6(7) yes . .
C22 C23 C26 120.2(5) yes . .
C24 C23 C26 120.1(6) yes . .
C23 C24 C23 119.5(8) yes . 4_555
C23 C24 C25 120.2(5) yes . .
C23 C24 C25 120.2(5) yes 4_555 .
C23 C26 C27 121.3(6) yes . .
C23 C26 C28 119.0(7) yes . .
C27 C26 C28 119.7(8) yes . .
C26 C28 C26 122.2(10) yes . 4_555
N1 C1 H1 123.588 no . .
N2 C1 H1 123.595 no . .
C3 C4 H4 121.565 no . .
C5 C4 H4 121.577 no . .
C4 C5 H5 118.825 no . .
C6 C5 H5 118.828 no . .
C5 C6 H6 119.465 no . .
C7 C6 H6 119.451 no . .
C2 C7 H7 121.633 no . .
C6 C7 H7 121.654 no . .
N2 C8 H8A 108.746 no . .
N2 C8 H8B 108.734 no . .
C9 C8 H8A 108.733 no . .
C9 C8 H8B 108.731 no . .
H8A C8 H8B 107.632 no . .
C10 C11 H11A 109.442 no . .
C10 C11 H11B 109.465 no . .
C10 C11 H11B 109.465 no . 4_555
C10 C11 H11C 109.465 no . .
C10 C11 H11C 109.465 no . 4_555
H11A C11 H11B 109.505 no . .
H11A C11 H11B 109.505 no . 4_555
H11A C11 H11C 109.505 no . .
H11A C11 H11C 109.505 no . 4_555
H11B C11 H11B 109.445 no . 4_555
H11B C11 H11C 109.445 no . .
H11B C11 H11C 0.000 no . 4_555
H11B C11 H11C 0.000 no 4_555 .
H11B C11 H11C 109.445 no 4_555 4_555
H11C C11 H11C 109.445 no . 4_555
C12 C13 H13A 109.472 no . .
C12 C13 H13B 109.480 no . .
C12 C13 H13C 109.465 no . .
H13A C13 H13B 109.481 no . .
H13A C13 H13C 109.465 no . .
H13B C13 H13C 109.464 no . .
C12 C14 H14 118.411 no . .
C12 C14 H14 118.411 no 4_555 .
N3 C15 H15 123.575 no . .
N4 C15 H15 123.567 no . .
C17 C18 H18 121.515 no . .
C19 C18 H18 121.482 no . .
C18 C19 H19 119.206 no . .
C20 C19 H19 119.217 no . .
C19 C20 H20 119.121 no . .
C21 C20 H20 119.105 no . .
C16 C21 H21 121.688 no . .
C20 C21 H21 121.704 no . .
N4 C22 H22A 108.835 no . .
N4 C22 H22B 108.841 no . .
C23 C22 H22A 108.839 no . .
C23 C22 H22B 108.855 no . .
H22A C22 H22B 107.691 no . .
C24 C25 H25A 109.499 no . .
C24 C25 H25B 109.465 no . .
C24 C25 H25B 109.465 no . 4_555
C24 C25 H25C 109.465 no . .
C24 C25 H25C 109.465 no . 4_555
H25A C25 H25B 109.489 no . .
H25A C25 H25B 109.489 no . 4_555
H25A C25 H25C 109.489 no . .
H25A C25 H25C 109.489 no . 4_555
H25B C25 H25B 109.420 no . 4_555
H25B C25 H25C 109.420 no . .
H25B C25 H25C 0.000 no . 4_555
H25B C25 H25C 0.000 no 4_555 .
H25B C25 H25C 109.420 no 4_555 4_555
H25C C25 H25C 109.420 no . 4_555
C26 C27 H27A 109.472 no . .
C26 C27 H27B 109.463 no . .
C26 C27 H27C 109.471 no . .
H27A C27 H27B 109.471 no . .
H27A C27 H27C 109.476 no . .
H27B C27 H27C 109.475 no . .
C26 C28 H28 118.897 no . .
C26 C28 H28 118.897 no 4_555 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 O1 2.143(8) yes .
Cu1 O1 2.143(8) yes 2_757
Cu1 N1 2.016(6) yes .
Cu1 N1 2.016(6) yes 2_757
Cu1 N3 2.003(4) yes .
Cu1 N3 2.003(4) yes 2_757
S1 O1 1.42(3) yes .
S1 O1 1.222(11) yes 2_757
S1 O1 1.222(11) yes 3_757
S1 O1 1.42(3) yes 4_555
S1 O2 1.498(10) yes .
S1 O3 1.460(19) yes .
S2 S2 1.737(18) yes 2_655
S2 O4 1.47(3) yes .
S2 O4 0.97(3) yes 2_655
S2 O5 1.471(19) yes .
S2 O5 1.471(19) yes 4_555
S2 O6 1.47(3) yes .
S2 O6 2.15(4) yes 2_655
S2 O6 2.15(4) yes 3_655
S2 O6 1.47(3) yes 4_555
S2 O7 1.472(19) yes .
S2 O7 1.472(19) yes 4_555
O1 O1 0.55(6) yes 2_757
O4 O5 1.583(14) yes 2_655
O4 O5 1.583(14) yes 3_655
O4 O6 1.04(3) yes 2_655
O4 O6 1.04(3) yes 3_655
O5 O6 0.85(4) yes 4_555
O7 O7 0.85(4) yes 4_555
N1 C1 1.304(8) yes .
N1 C3 1.383(6) yes .
N2 C1 1.339(8) yes .
N2 C2 1.374(6) yes .
N2 C8 1.471(11) yes .
N3 C15 1.308(6) yes .
N3 C17 1.398(7) yes .
N4 C15 1.346(6) yes .
N4 C16 1.368(8) yes .
N4 C22 1.466(6) yes .
C2 C3 1.383(10) yes .
C2 C7 1.378(7) yes .
C3 C4 1.390(8) yes .
C4 C5 1.370(9) yes .
C5 C6 1.394(12) yes .
C6 C7 1.359(9) yes .
C8 C9 1.498(7) yes .
C9 C10 1.401(6) yes .
C9 C12 1.383(8) yes .
C10 C11 1.505(11) yes .
C12 C13 1.504(9) yes .
C12 C14 1.378(6) yes .
C16 C17 1.381(6) yes .
C16 C21 1.388(9) yes .
C17 C18 1.389(8) yes .
C18 C19 1.378(10) yes .
C19 C20 1.395(8) yes .
C20 C21 1.360(9) yes .
C22 C23 1.509(9) yes .
C23 C24 1.393(8) yes .
C23 C26 1.389(11) yes .
C24 C25 1.50(2) yes .
C26 C27 1.521(11) yes .
C26 C28 1.371(9) yes .
C1 H1 0.930 no .
C4 H4 0.930 no .
C5 H5 0.930 no .
C6 H6 0.930 no .
C7 H7 0.930 no .
C8 H8A 0.970 no .
C8 H8B 0.970 no .
C11 H11A 0.959 no .
C11 H11B 0.960 no .
C11 H11B 0.960 no 4_555
C11 H11C 0.960 no .
C11 H11C 0.960 no 4_555
C13 H13A 0.960 no .
C13 H13B 0.960 no .
C13 H13C 0.960 no .
C14 H14 0.930 no .
C15 H15 0.930 no .
C18 H18 0.930 no .
C19 H19 0.930 no .
C20 H20 0.930 no .
C21 H21 0.930 no .
C22 H22A 0.970 no .
C22 H22B 0.970 no .
C25 H25A 0.960 no .
C25 H25B 0.960 no .
C25 H25B 0.960 no 4_555
C25 H25C 0.960 no .
C25 H25C 0.960 no 4_555
C27 H27A 0.960 no .
C27 H27B 0.960 no .
C27 H27C 0.960 no .
C28 H28 0.931 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 C1 2.954(8) no 2_757
Cu1 C3 3.092(6) no 2_757
Cu1 C15 2.917(5) no 2_757
Cu1 C17 3.112(6) no 2_757
S1 O2 2.204(13) no 2_757
S1 O3 2.28(3) no 2_757
O1 C1 3.10(4) no .
O1 C1 3.54(4) no 2_757
O1 C15 3.15(2) no .
O1 C15 3.30(2) no 2_757
O2 O3 2.68(3) no 2_757
O2 C1 3.515(13) no 2_757
O2 C1 3.515(13) no 3_757
O2 C15 3.235(11) no .
O2 C15 3.235(11) no 4_555
O3 C1 3.346(11) no 2_757
O3 C1 3.346(11) no 3_757
O3 C15 3.588(12) no 2_757
O3 C15 3.588(12) no 3_757
O5 O5 2.45(4) no 2_655
O5 O7 3.27(3) no 3_655
N1 C7 3.573(8) no .
N1 C15 3.120(8) no 2_757
N1 C17 3.348(5) no .
N1 C18 3.338(7) no .
N2 C4 3.513(9) no .
N2 C10 3.312(6) no .
N2 C11 3.403(6) no .
N2 C12 3.374(9) no .
N3 C1 3.269(7) no .
N3 C3 3.208(9) no 2_757
N3 C4 3.238(9) no 2_757
N3 C21 3.582(8) no .
N4 C18 3.524(7) no .
N4 C24 3.306(5) no .
N4 C25 3.440(8) no .
N4 C26 3.362(9) no .
N4 C27 3.587(12) no .
C1 C4 3.504(8) no .
C1 C7 3.543(7) no .
C1 C9 2.940(10) no .
C1 C12 3.573(11) no .
C2 C5 2.698(8) no .
C3 C6 2.744(8) no .
C3 C15 3.361(9) no 2_757
C4 C7 2.828(11) no .
C4 C15 3.544(9) no 2_757
C4 C17 3.418(11) no 2_757
C7 C8 3.124(8) no .
C8 C11 2.891(8) no .
C8 C13 2.947(9) no .
C9 C12 2.790(7) no 4_555
C10 C12 2.414(8) no 4_555
C10 C14 2.742(10) no .
C11 C28 3.569(15) no 2_757
C15 C18 3.519(9) no .
C15 C21 3.547(9) no .
C15 C23 2.936(6) no .
C15 C26 3.542(8) no .
C16 C19 2.717(9) no .
C17 C20 2.740(9) no .
C18 C21 2.833(7) no .
C21 C22 3.115(10) no .
C22 C25 2.894(11) no .
C22 C27 2.940(14) no .
C23 C26 2.775(9) no 4_555
C24 C26 2.410(12) no 4_555
C24 C28 2.752(16) no .
O4 O9 2.89(4) no 2_655
O4 O11 3.39(4) no .
O4 O11 3.39(4) no 4_555
O5 O8 2.75(3) no 4_555
O5 O10 2.39(3) no .
O5 O10 3.37(4) no 2_655
O5 O11 2.91(5) no 2_655
O5 C8 3.42(3) no 3_756
O6 O8 3.59(3) no .
O6 O9 2.89(4) no .
O6 O10 2.64(3) no 4_555
O6 O11 2.56(5) no 3_655
O6 C11 3.48(4) no 2_756
O7 O8 2.74(3) no .
O7 O8 3.58(3) no 4_555
O7 O9 3.18(4) no 2_655
O7 C25 3.505(18) no .
O8 O5 2.75(3) no 4_555
O8 O6 3.59(3) no .
O8 O7 2.74(3) no .
O8 O7 3.58(3) no 4_555
O8 O10 3.16(3) no 3_655
O8 O10 3.07(3) no 4_555
O8 O11 3.02(5) no 4_555
O8 C5 3.586(15) no 8_454
O8 C22 3.403(15) no .
O9 O4 2.89(4) no 2_655
O9 O6 2.89(4) no .
O9 O6 2.89(4) no 4_555
O9 O7 3.18(4) no 2_655
O9 O7 3.18(4) no 3_655
O9 O11 2.84(4) no 2_655
O9 O11 2.84(4) no 3_655
O9 C23 3.502(13) no 2_655
O9 C23 3.502(13) no 3_655
O9 C24 3.493(15) no 2_655
O9 C26 3.571(16) no 2_655
O9 C26 3.571(16) no 3_655
O10 O5 2.39(3) no .
O10 O5 3.37(4) no 2_655
O10 O6 2.64(3) no 4_555
O10 O8 3.16(3) no 3_655
O10 O8 3.07(3) no 4_555
O10 O10 2.94(5) no 2_655
O10 O11 1.87(5) no 2_655
O10 C8 3.51(3) no 3_756
O11 O4 3.39(4) no .
O11 O5 2.91(5) no 2_655
O11 O6 2.56(5) no 3_655
O11 O8 3.02(5) no 4_555
O11 O9 2.84(4) no 2_655
O11 O10 1.87(5) no 2_655
O11 C19 3.58(4) no 6_646
C2 C6 3.475(9) no 7_757
C5 O8 3.586(15) no 8_556
C6 C2 3.475(9) no 7_757
C6 C7 3.518(8) no 7_757
C7 C6 3.518(8) no 7_757
C7 C7 3.510(7) no 7_757
C8 O5 3.42(3) no 3_756
C8 O10 3.51(3) no 3_756
C11 O6 3.48(4) no 2_756
C11 O6 3.48(4) no 3_756
C14 C25 3.50(2) no 2_756
C19 O11 3.58(4) no 6_656
C21 C21 3.594(10) no 7_656
C22 O8 3.403(15) no .
C23 O9 3.502(13) no 2_655
C24 O9 3.493(15) no 2_655
C25 O7 3.505(18) no .
C25 O7 3.505(18) no 4_555
C25 C14 3.50(2) no 2_756
C26 O9 3.571(16) no 2_655
Cu1 H1 3.0892 no .
Cu1 H1 3.0892 no 2_757
Cu1 H4 3.3394 no .
Cu1 H4 3.3394 no 2_757
Cu1 H15 3.0365 no .
Cu1 H15 3.0365 no 2_757
Cu1 H18 3.3986 no .
Cu1 H18 3.3986 no 2_757
S1 H1 3.1147 no 2_757
S1 H1 3.1147 no 3_757
S1 H15 3.2636 no .
S1 H15 3.5048 no 2_757
S1 H15 3.5048 no 3_757
S1 H15 3.2636 no 4_555
O1 H1 2.7171 no .
O1 H1 3.2284 no 2_757
O1 H15 2.8051 no .
O1 H15 2.8648 no 2_757
O2 H1 3.2191 no 2_757
O2 H1 3.2191 no 3_757
O2 H11B 3.3503 no 2_757
O2 H11B 3.3503 no 3_757
O2 H11C 3.3503 no 2_757
O2 H11C 3.3503 no 3_757
O2 H15 2.3816 no .
O2 H15 2.3816 no 4_555
O3 H1 2.5258 no 2_757
O3 H1 2.5258 no 3_757
O3 H15 3.2953 no 2_757
O3 H15 3.2953 no 3_757
N1 H4 2.7922 no .
N1 H15 2.9900 no 2_757
N1 H18 2.7957 no .
N2 H7 2.7889 no .
N2 H11B 2.7072 no 4_555
N2 H11C 2.7072 no .
N2 H13A 3.0864 no .
N3 H1 3.0797 no .
N3 H4 2.8260 no 2_757
N3 H18 2.8054 no .
N4 H21 2.7849 no .
N4 H25B 2.7507 no 4_555
N4 H25C 2.7507 no .
N4 H27A 2.9468 no .
C1 H8A 3.1763 no .
C1 H8B 3.0724 no .
C1 H11B 3.1441 no 4_555
C1 H11C 3.1441 no .
C1 H13A 3.1811 no .
C1 H15 3.4793 no 2_757
C1 H18 3.3752 no .
C2 H1 3.0771 no .
C2 H4 3.2479 no .
C2 H6 3.1775 no .
C2 H8A 2.7094 no .
C2 H8B 2.7957 no .
C2 H11B 3.4844 no 4_555
C2 H11C 3.4844 no .
C2 H27A 3.3812 no 2_757
C2 H27B 3.5090 no 2_757
C3 H1 3.0358 no .
C3 H5 3.1946 no .
C3 H7 3.2665 no .
C3 H15 3.3985 no 2_757
C3 H18 3.0004 no .
C3 H27A 3.4401 no 2_757
C4 H6 3.2477 no .
C4 H18 3.3746 no .
C4 H27A 3.5524 no 2_757
C5 H7 3.2447 no .
C5 H27A 3.5487 no 2_757
C6 H4 3.2641 no .
C6 H27A 3.4823 no 2_757
C7 H5 3.2227 no .
C7 H8A 2.9834 no .
C7 H8B 3.1923 no .
C7 H27A 3.4108 no 2_757
C7 H27B 3.3880 no 2_757
C8 H1 2.7929 no .
C8 H7 2.9384 no .
C8 H11A 3.1329 no .
C8 H11B 2.5508 no 4_555
C8 H11C 2.5508 no .
C8 H13A 2.8150 no .
C8 H13C 2.9620 no .
C9 H1 2.7015 no .
C9 H11A 2.9461 no .
C9 H11B 3.2541 no .
C9 H11B 2.6066 no 4_555
C9 H11C 2.6066 no .
C9 H11C 3.2541 no 4_555
C9 H13A 2.7200 no .
C9 H13B 3.2907 no .
C9 H13C 2.8233 no .
C9 H14 3.2058 no .
C10 H1 3.2849 no .
C10 H1 3.2849 no 4_555
C10 H8A 2.5737 no .
C10 H8A 2.5737 no 4_555
C10 H8B 3.2350 no .
C10 H8B 3.2350 no 4_555
C11 H8A 2.5455 no .
C11 H8A 2.5455 no 4_555
C11 H28 3.1105 no 2_757
C12 H1 3.1392 no .
C12 H8A 3.2127 no .
C12 H8B 2.5720 no .
C13 H1 3.5643 no .
C13 H8B 2.5488 no .
C13 H14 2.6110 no .
C14 H13A 3.1520 no .
C14 H13A 3.1520 no 4_555
C14 H13B 2.5294 no .
C14 H13B 2.5294 no 4_555
C14 H13C 3.0432 no .
C14 H13C 3.0432 no 4_555
C15 H4 3.4058 no 2_757
C15 H22A 3.1832 no .
C15 H22B 3.0707 no .
C15 H25B 3.2551 no 4_555
C15 H25C 3.2551 no .
C15 H27A 3.1566 no .
C16 H4 3.3733 no 2_757
C16 H15 3.0726 no .
C16 H18 3.2510 no .
C16 H20 3.1847 no .
C16 H22A 2.7152 no .
C16 H22B 2.7864 no .
C16 H25B 3.5341 no 4_555
C16 H25C 3.5341 no .
C17 H1 3.5858 no .
C17 H4 2.7558 no 2_757
C17 H15 3.0519 no .
C17 H19 3.2036 no .
C17 H21 3.2689 no .
C18 H4 3.0195 no 2_757
C18 H20 3.2474 no .
C19 H21 3.2529 no .
C20 H18 3.2644 no .
C21 H19 3.2327 no .
C21 H22A 2.9918 no .
C21 H22B 3.1660 no .
C22 H15 2.7965 no .
C22 H21 2.9279 no .
C22 H25A 3.1631 no .
C22 H25B 2.5295 no 4_555
C22 H25C 2.5295 no .
C22 H27A 2.6193 no .
C22 H27C 3.1734 no .
C23 H15 2.6946 no .
C23 H25A 2.9289 no .
C23 H25B 3.2438 no .
C23 H25B 2.5983 no 4_555
C23 H25C 2.5983 no .
C23 H25C 3.2438 no 4_555
C23 H27A 2.6503 no .
C23 H27B 3.2760 no .
C23 H27C 2.9382 no .
C23 H28 3.2150 no .
C24 H15 3.2634 no .
C24 H15 3.2634 no 4_555
C24 H22A 2.5972 no .
C24 H22A 2.5972 no 4_555
C24 H22B 3.2464 no .
C24 H22B 3.2464 no 4_555
C25 H22A 2.5370 no .
C25 H22A 2.5370 no 4_555
C26 H11B 3.5537 no 3_757
C26 H11C 3.5537 no 2_757
C26 H15 3.1018 no .
C26 H22A 3.2290 no .
C26 H22B 2.5845 no .
C27 H11B 3.5552 no 3_757
C27 H11C 3.5552 no 2_757
C27 H15 3.5410 no .
C27 H22B 2.5355 no .
C27 H28 2.6233 no .
C28 H11B 3.2462 no 2_757
C28 H11B 3.2462 no 3_757
C28 H11C 3.2462 no 2_757
C28 H11C 3.2462 no 3_757
C28 H27A 3.2214 no .
C28 H27A 3.2214 no 4_555
C28 H27B 2.5791 no .
C28 H27B 2.5791 no 4_555
C28 H27C 2.9553 no .
C28 H27C 2.9553 no 4_555
H1 H8A 3.5141 no .
H1 H8B 3.3625 no .
H1 H11B 3.2441 no 4_555
H1 H11C 3.2441 no .
H1 H13A 3.0095 no .
H4 H5 2.3054 no .
H4 H18 3.4092 no .
H4 H18 3.1502 no 2_757
H5 H6 2.2999 no .
H6 H7 2.3041 no .
H7 H8A 2.6037 no .
H7 H8B 2.9089 no .
H7 H27B 3.4361 no 2_757
H8A H11A 2.5294 no .
H8A H11B 3.4930 no .
H8A H11B 2.2265 no 4_555
H8A H11C 2.2265 no .
H8A H11C 3.4930 no 4_555
H8B H11B 3.5031 no 4_555
H8B H11C 3.5031 no .
H8B H13A 2.4474 no .
H8B H13B 3.5054 no .
H8B H13C 2.3116 no .
H11A H27B 3.5634 no 2_757
H11A H27B 3.5634 no 3_757
H11A H28 2.9834 no 2_757
H11B H27B 2.9043 no 3_757
H11B H28 2.9094 no 2_757
H11C H27B 2.9043 no 2_757
H11C H28 2.9094 no 2_757
H13A H14 3.3316 no .
H13B H14 2.2963 no .
H13C H14 3.1775 no .
H15 H22A 3.5213 no .
H15 H22B 3.3618 no .
H15 H25B 3.3640 no 4_555
H15 H25C 3.3640 no .
H15 H27A 3.0639 no .
H18 H19 2.3177 no .
H19 H20 2.3013 no .
H20 H21 2.3010 no .
H21 H22A 2.6140 no .
H21 H22B 2.8761 no .
H22A H25A 2.5674 no .
H22A H25B 3.4741 no .
H22A H25B 2.1575 no 4_555
H22A H25C 2.1575 no .
H22A H25C 3.4741 no 4_555
H22A H27A 3.5421 no .
H22B H25B 3.4719 no 4_555
H22B H25C 3.4719 no .
H22B H27A 2.1805 no .
H22B H27B 3.4770 no .
H22B H27C 2.5515 no .
H27A H28 3.4443 no .
H27B H28 2.3787 no .
H27C H28 3.0296 no .
S2 H11A 3.4029 no 2_756
O4 H11A 2.9616 no 1_454
O5 H8A 2.7964 no 3_756
O5 H8B 3.4298 no 3_756
O5 H11A 3.1403 no 2_756
O6 H8A 2.9232 no 2_756
O6 H11A 2.6745 no 2_756
O7 H22A 3.5656 no .
O7 H25A 2.5875 no .
O8 H4 3.4204 no 8_454
O8 H5 2.8780 no 8_454
O8 H8B 2.9488 no 2_756
O8 H13C 2.9150 no 2_756
O8 H21 2.9368 no .
O8 H22A 2.6007 no .
O8 H22B 3.3473 no .
O9 H11A 2.7453 no 2_756
O9 H28 2.9436 no 1_554
O10 H7 2.7047 no 3_756
O10 H8A 2.8249 no 3_756
O10 H8B 3.2752 no 3_756
O10 H18 3.2134 no 5_444
O10 H19 3.5167 no 5_444
O11 H7 2.9858 no 4_454
O11 H8A 3.0223 no 4_454
O11 H11A 3.5176 no 1_454
O11 H19 2.9051 no 6_646
O11 H22B 3.5351 no 4_555
O11 H27B 3.2844 no 3_656
N2 H6 3.4727 no 7_757
C2 H6 3.4409 no 7_757
C5 H7 3.5456 no 7_757
C5 H8B 3.0010 no 7_757
C5 H13C 3.4275 no 7_757
C5 H20 3.0550 no 8_556
C5 H21 3.1805 no 8_556
C6 H8B 3.3314 no 7_757
C6 H13A 3.5269 no 7_757
C6 H18 3.4261 no 7_757
C6 H19 3.2702 no 7_757
C6 H20 3.4413 no 8_556
C7 H18 3.4547 no 7_757
C7 H19 3.3613 no 7_757
C8 H5 3.5614 no 7_757
C12 H25A 3.5042 no 2_756
C13 H5 3.3048 no 7_757
C13 H6 3.5817 no 7_757
C13 H13B 3.2350 no 2_756
C14 H14 3.4715 no 2_756
C14 H25A 3.1086 no 2_756
C14 H25B 3.4126 no 2_756
C14 H25B 3.4126 no 3_756
C14 H25C 3.4126 no 2_756
C14 H25C 3.4126 no 3_756
C18 H6 3.0401 no 7_757
C18 H7 3.5056 no 7_757
C19 H6 3.0117 no 7_757
C19 H7 3.5337 no 7_757
C19 H22B 3.5587 no 7_656
C20 H5 3.2685 no 8_454
C20 H21 3.5242 no 7_656
C20 H22B 3.2343 no 7_656
C21 H5 3.0609 no 8_454
C21 H13C 3.2392 no 2_756
C21 H21 3.5144 no 7_656
C25 H14 3.2128 no 2_756
C27 H20 3.4627 no 7_656
C27 H27C 3.2044 no 2_656
H4 O8 3.4204 no 8_556
H4 H21 3.5453 no 8_556
H5 O8 2.8780 no 8_556
H5 C8 3.5614 no 7_757
H5 C13 3.3048 no 7_757
H5 C20 3.2685 no 8_556
H5 C21 3.0609 no 8_556
H5 H8B 2.6108 no 7_757
H5 H13A 3.1498 no 7_757
H5 H13C 2.6045 no 7_757
H5 H20 2.8187 no 8_556
H5 H21 2.4247 no 8_556
H6 N2 3.4727 no 7_757
H6 C2 3.4409 no 7_757
H6 C13 3.5817 no 7_757
H6 C18 3.0401 no 7_757
H6 C19 3.0117 no 7_757
H6 H8B 3.2134 no 7_757
H6 H13A 2.8388 no 7_757
H6 H13C 3.4694 no 7_757
H6 H18 2.7994 no 7_757
H6 H19 2.7096 no 7_757
H6 H20 3.4755 no 8_556
H7 O10 2.7047 no 3_756
H7 O11 2.9858 no 4_656
H7 C5 3.5456 no 7_757
H7 C18 3.5056 no 7_757
H7 C19 3.5337 no 7_757
H7 H18 2.8888 no 7_757
H7 H19 2.9132 no 7_757
H8A O5 2.7964 no 3_756
H8A O6 2.9232 no 2_756
H8A O10 2.8249 no 3_756
H8A O11 3.0223 no 4_656
H8B O5 3.4298 no 3_756
H8B O8 2.9488 no 2_756
H8B O10 3.2752 no 3_756
H8B C5 3.0010 no 7_757
H8B C6 3.3314 no 7_757
H8B H5 2.6108 no 7_757
H8B H6 3.2134 no 7_757
H11A S2 3.4029 no 2_756
H11A O4 2.9616 no 1_656
H11A O5 3.1403 no 2_756
H11A O5 3.1403 no 3_756
H11A O6 2.6745 no 2_756
H11A O6 2.6745 no 3_756
H11A O9 2.7453 no 2_756
H11A O11 3.5176 no 1_656
H11A O11 3.5176 no 4_656
H13A C6 3.5269 no 7_757
H13A H5 3.1498 no 7_757
H13A H6 2.8388 no 7_757
H13A H13B 3.2965 no 2_756
H13B C13 3.2350 no 2_756
H13B H13A 3.2965 no 2_756
H13B H13B 2.4062 no 2_756
H13B H14 3.4328 no 2_756
H13B H25B 3.2907 no 3_756
H13B H25C 3.2907 no 2_756
H13C O8 2.9150 no 2_756
H13C C5 3.4275 no 7_757
H13C C21 3.2392 no 2_756
H13C H5 2.6045 no 7_757
H13C H6 3.4694 no 7_757
H13C H21 2.8675 no 2_756
H13C H22A 3.2298 no 2_756
H13C H25B 3.3555 no 3_756
H13C H25C 3.3555 no 2_756
H14 C14 3.4715 no 2_756
H14 C25 3.2128 no 2_756
H14 H13B 3.4328 no 2_756
H14 H13B 3.4328 no 3_756
H14 H14 2.7074 no 2_756
H14 H25A 3.0832 no 2_756
H14 H25B 3.0053 no 2_756
H14 H25B 3.0053 no 3_756
H14 H25C 3.0053 no 2_756
H14 H25C 3.0053 no 3_756
H18 O10 3.2134 no 5_556
H18 C6 3.4261 no 7_757
H18 C7 3.4547 no 7_757
H18 H6 2.7994 no 7_757
H18 H7 2.8888 no 7_757
H19 O10 3.5167 no 5_556
H19 O11 2.9051 no 6_656
H19 C6 3.2702 no 7_757
H19 C7 3.3613 no 7_757
H19 H6 2.7096 no 7_757
H19 H7 2.9132 no 7_757
H19 H22B 3.3779 no 7_656
H19 H27C 3.3904 no 7_656
H20 C5 3.0550 no 8_454
H20 C6 3.4413 no 8_454
H20 C27 3.4627 no 7_656
H20 H5 2.8187 no 8_454
H20 H6 3.4755 no 8_454
H20 H22B 2.7793 no 7_656
H20 H27A 2.8549 no 7_656
H20 H27C 3.1832 no 7_656
H21 O8 2.9368 no .
H21 C5 3.1805 no 8_454
H21 C20 3.5242 no 7_656
H21 C21 3.5144 no 7_656
H21 H4 3.5453 no 8_454
H21 H5 2.4247 no 8_454
H21 H13C 2.8675 no 2_756
H22A O7 3.5656 no .
H22A O8 2.6007 no .
H22A H13C 3.2298 no 2_756
H22B O8 3.3473 no .
H22B O11 3.5351 no 4_555
H22B C19 3.5587 no 7_656
H22B C20 3.2343 no 7_656
H22B H19 3.3779 no 7_656
H22B H20 2.7793 no 7_656
H25A O7 2.5875 no .
H25A O7 2.5875 no 4_555
H25A C12 3.5042 no 2_756
H25A C12 3.5042 no 3_756
H25A C14 3.1086 no 2_756
H25A H14 3.0832 no 2_756
H25B C14 3.4126 no 2_756
H25B H13B 3.2907 no 3_756
H25B H13C 3.3555 no 3_756
H25B H14 3.0053 no 2_756
H25C C14 3.4126 no 2_756
H25C H13B 3.2907 no 2_756
H25C H13C 3.3555 no 2_756
H25C H14 3.0053 no 2_756
H27A H20 2.8549 no 7_656
H27B O11 3.2844 no 3_656
H27B H27C 3.1435 no 2_656
H27C C27 3.2044 no 2_656
H27C H19 3.3904 no 7_656
H27C H20 3.1832 no 7_656
H27C H27B 3.1435 no 2_656
H27C H27C 2.4538 no 2_656
H28 O9 2.9436 no 1_556
H28 H28 3.5420 no 2_656
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cu1 N1 C1 29.0(7) no . . .
O1 Cu1 N1 C3 -142.5(7) no . . .
N1 Cu1 O1 S1 159(2) no . . .
N1 Cu1 O1 O1 146(3) no . . 2_757
O1 Cu1 N1 C1 37.4(8) no . 2_757 2_757
O1 Cu1 N1 C3 -134.1(8) no . 2_757 2_757
N1 Cu1 O1 S1 -22(2) no 2_757 . .
N1 Cu1 O1 O1 -35(3) no 2_757 . 2_757
O1 Cu1 N3 C15 49.2(12) no . . .
O1 Cu1 N3 C17 -143.6(12) no . . .
N3 Cu1 O1 S1 -111(2) no . . .
N3 Cu1 O1 O1 -124(3) no . . 2_757
O1 Cu1 N3 C15 36.9(12) no . 2_757 2_757
O1 Cu1 N3 C17 -155.8(12) no . 2_757 2_757
N3 Cu1 O1 S1 70(2) no 2_757 . .
N3 Cu1 O1 O1 57(3) no 2_757 . 2_757
O1 Cu1 N1 C1 37.4(8) no 2_757 . .
O1 Cu1 N1 C3 -134.1(8) no 2_757 . .
N1 Cu1 O1 S1 -22(2) no . 2_757 2_757
N1 Cu1 O1 O1 -35(3) no . 2_757 .
O1 Cu1 N1 C1 29.0(7) no 2_757 2_757 2_757
O1 Cu1 N1 C3 -142.5(7) no 2_757 2_757 2_757
N1 Cu1 O1 S1 159(2) no 2_757 2_757 2_757
N1 Cu1 O1 O1 146(3) no 2_757 2_757 .
O1 Cu1 N3 C15 36.9(12) no 2_757 . .
O1 Cu1 N3 C17 -155.8(12) no 2_757 . .
N3 Cu1 O1 S1 70(2) no . 2_757 2_757
N3 Cu1 O1 O1 57(3) no . 2_757 .
O1 Cu1 N3 C15 49.2(12) no 2_757 2_757 2_757
O1 Cu1 N3 C17 -143.6(12) no 2_757 2_757 2_757
N3 Cu1 O1 S1 -111(2) no 2_757 2_757 2_757
N3 Cu1 O1 O1 -124(3) no 2_757 2_757 .
N1 Cu1 N3 C15 140.9(4) no . . .
N1 Cu1 N3 C17 -51.9(4) no . . .
N3 Cu1 N1 C1 -60.7(3) no . . .
N3 Cu1 N1 C3 127.8(3) no . . .
N1 Cu1 N3 C15 -54.6(4) no . 2_757 2_757
N1 Cu1 N3 C17 112.6(4) no . 2_757 2_757
N3 Cu1 N1 C1 126.7(3) no 2_757 . .
N3 Cu1 N1 C3 -44.8(3) no 2_757 . .
N1 Cu1 N3 C15 -54.6(4) no 2_757 . .
N1 Cu1 N3 C17 112.6(4) no 2_757 . .
N3 Cu1 N1 C1 126.7(3) no . 2_757 2_757
N3 Cu1 N1 C3 -44.8(3) no . 2_757 2_757
N1 Cu1 N3 C15 140.9(4) no 2_757 2_757 2_757
N1 Cu1 N3 C17 -51.9(4) no 2_757 2_757 2_757
N3 Cu1 N1 C1 -60.7(3) no 2_757 2_757 2_757
N3 Cu1 N1 C3 127.8(3) no 2_757 2_757 2_757
O1 S1 O1 S1 -23(4) no . 2_757 2_757
O1 S1 O1 O1 0(3) no . 2_757 .
O1 S1 O1 Cu1 -15(3) no 2_757 . .
O1 S1 O1 S1 153(4) no 2_757 . 2_757
O1 S1 O1 O1 0(3) no 2_757 . 2_757
O1 S1 O1 S1 0.0(18) no . 3_757 2_757
O1 S1 O1 O1 -23(4) no . 3_757 4_555
O1 S1 O1 Cu1 -167.7(18) no 3_757 . .
O1 S1 O1 S1 -0(2) no 3_757 . 2_757
O1 S1 O1 O1 -153(3) no 3_757 . 2_757
O1 S1 O1 Cu1 177.1(18) no . 4_555 3_757
O1 S1 O1 S1 9.3(13) no . 4_555 2_757
O1 S1 O1 O1 162(3) no . 4_555 3_757
O1 S1 O1 Cu1 -177.1(18) no 4_555 . .
O1 S1 O1 S1 -9.3(13) no 4_555 . 2_757
O1 S1 O1 O1 -162(3) no 4_555 . 2_757
O2 S1 O1 Cu1 76(2) no . . .
O2 S1 O1 S1 -116.4(10) no . . 2_757
O2 S1 O1 O1 91(3) no . . 2_757
O3 S1 O1 Cu1 -46(3) no . . .
O3 S1 O1 S1 122.0(11) no . . 2_757
O3 S1 O1 O1 -31(3) no . . 2_757
O1 S1 O1 S1 -22(4) no 2_757 3_757 2_757
O1 S1 O1 O1 -45(5) no 2_757 3_757 4_555
O1 S1 O1 S1 22(4) no 3_757 2_757 2_757
O1 S1 O1 O1 45(5) no 3_757 2_757 .
O1 S1 O1 Cu1 167.7(18) no 2_757 4_555 3_757
O1 S1 O1 S1 0(2) no 2_757 4_555 2_757
O1 S1 O1 O1 153(3) no 2_757 4_555 3_757
O1 S1 O1 S1 -0.0(18) no 4_555 2_757 2_757
O1 S1 O1 O1 23(4) no 4_555 2_757 .
O2 S1 O1 S1 -116.6(10) no . 2_757 2_757
O2 S1 O1 O1 -93(3) no . 2_757 .
O3 S1 O1 S1 128.8(8) no . 2_757 2_757
O3 S1 O1 O1 152(3) no . 2_757 .
O1 S1 O1 Cu1 15(3) no 3_757 4_555 3_757
O1 S1 O1 S1 -153(4) no 3_757 4_555 2_757
O1 S1 O1 O1 -0(3) no 3_757 4_555 3_757
O1 S1 O1 S1 23(4) no 4_555 3_757 2_757
O1 S1 O1 O1 -0(3) no 4_555 3_757 4_555
O2 S1 O1 S1 116.6(10) no . 3_757 2_757
O2 S1 O1 O1 93(3) no . 3_757 4_555
O3 S1 O1 S1 -128.8(8) no . 3_757 2_757
O3 S1 O1 O1 -152(3) no . 3_757 4_555
O2 S1 O1 Cu1 -76(2) no . 4_555 3_757
O2 S1 O1 S1 116.4(10) no . 4_555 2_757
O2 S1 O1 O1 -91(3) no . 4_555 3_757
O3 S1 O1 Cu1 46(3) no . 4_555 3_757
O3 S1 O1 S1 -122.0(11) no . 4_555 2_757
O3 S1 O1 O1 31(3) no . 4_555 3_757
S2 S2 O4 S2 0.0 no 2_655 . 2_655
S2 S2 O4 O5 63.6(11) no 2_655 . 2_655
S2 S2 O4 O5 -63.6(11) no 2_655 . 3_655
S2 S2 O4 O6 -93.7(19) no 2_655 . 2_655
S2 S2 O4 O6 93.7(19) no 2_655 . 3_655
O4 S2 S2 O4 180.0 no . 2_655 2_655
O4 S2 S2 O4 0.0 no . 2_655 .
O4 S2 S2 O5 -69.2(8) no . 2_655 2_655
O4 S2 S2 O5 69.2(8) no . 2_655 3_655
O4 S2 S2 O6 39.7(5) no . 2_655 2_655
O4 S2 S2 O6 140.3(5) no . 2_655 .
O4 S2 S2 O6 -140.3(5) no . 2_655 4_555
O4 S2 S2 O6 -39.7(5) no . 2_655 3_655
O4 S2 S2 O7 152.7(10) no . 2_655 2_655
O4 S2 S2 O7 -152.7(10) no . 2_655 3_655
S2 S2 O4 S2 0.0 no 2_655 2_655 2_655
S2 S2 O4 O5 -109.6(6) no 2_655 2_655 .
S2 S2 O4 O5 109.6(6) no 2_655 2_655 4_555
S2 S2 O4 O6 116.1(13) no 2_655 2_655 .
S2 S2 O4 O6 -116.1(13) no 2_655 2_655 4_555
O4 S2 S2 O4 0.00(4) no 2_655 2_655 2_655
O4 S2 S2 O4 180.0 no 2_655 2_655 .
O4 S2 S2 O5 110.8(8) no 2_655 2_655 2_655
O4 S2 S2 O5 -110.8(8) no 2_655 2_655 3_655
O4 S2 S2 O6 -140.3(5) no 2_655 2_655 2_655
O4 S2 S2 O6 -39.7(5) no 2_655 2_655 .
O4 S2 S2 O6 39.7(5) no 2_655 2_655 4_555
O4 S2 S2 O6 140.3(5) no 2_655 2_655 3_655
O4 S2 S2 O7 -27.3(10) no 2_655 2_655 2_655
O4 S2 S2 O7 27.3(10) no 2_655 2_655 3_655
S2 S2 O5 O4 54.1(9) no 2_655 . 2_655
S2 S2 O5 O6 62(2) no 2_655 . 4_555
O5 S2 S2 O4 -69.2(17) no . 2_655 2_655
O5 S2 S2 O4 110.8(17) no . 2_655 .
O5 S2 S2 O5 42(2) no . 2_655 2_655
O5 S2 S2 O5 180(707626) no . 2_655 3_655
O5 S2 S2 O6 150.5(18) no . 2_655 2_655
O5 S2 S2 O6 -109(2) no . 2_655 .
O5 S2 S2 O6 -29.5(16) no . 2_655 4_555
O5 S2 S2 O6 71.1(18) no . 2_655 3_655
O5 S2 S2 O7 -96.5(18) no . 2_655 2_655
O5 S2 S2 O7 -42(2) no . 2_655 3_655
S2 S2 O5 O4 -54.1(9) no 2_655 4_555 2_655
S2 S2 O5 O6 -62(2) no 2_655 4_555 .
O5 S2 S2 O4 69.2(17) no 4_555 2_655 2_655
O5 S2 S2 O4 -110.8(17) no 4_555 2_655 .
O5 S2 S2 O5 180(1108331) no 4_555 2_655 2_655
O5 S2 S2 O5 -42(2) no 4_555 2_655 3_655
O5 S2 S2 O6 -71.1(18) no 4_555 2_655 2_655
O5 S2 S2 O6 29.5(16) no 4_555 2_655 .
O5 S2 S2 O6 109(2) no 4_555 2_655 4_555
O5 S2 S2 O6 -150.5(18) no 4_555 2_655 3_655
O5 S2 S2 O7 42(2) no 4_555 2_655 2_655
O5 S2 S2 O7 96.5(18) no 4_555 2_655 3_655
S2 S2 O6 S2 0.0(4) no 2_655 . 2_655
S2 S2 O6 O4 -50.0(12) no 2_655 . 2_655
S2 S2 O6 O5 118.4(19) no 2_655 . 4_555
O6 S2 S2 O4 39.7(11) no . 2_655 2_655
O6 S2 S2 O4 -140.3(11) no . 2_655 .
O6 S2 S2 O5 150.5(14) no . 2_655 2_655
O6 S2 S2 O5 -71.1(14) no . 2_655 3_655
O6 S2 S2 O6 -100.6(12) no . 2_655 2_655
O6 S2 S2 O6 -0.0(11) no . 2_655 .
O6 S2 S2 O6 79.4(14) no . 2_655 4_555
O6 S2 S2 O6 180(974436) no . 2_655 3_655
O6 S2 S2 O7 12.4(16) no . 2_655 2_655
O6 S2 S2 O7 67.0(14) no . 2_655 3_655
S2 S2 O6 S2 -0.0(6) no 2_655 2_655 2_655
S2 S2 O6 O4 54.6(12) no 2_655 2_655 .
S2 S2 O6 O5 -59.2(14) no 2_655 2_655 3_655
O6 S2 S2 O4 140.3(11) no 2_655 2_655 2_655
O6 S2 S2 O4 -39.7(11) no 2_655 2_655 .
O6 S2 S2 O5 -108.9(16) no 2_655 2_655 2_655
O6 S2 S2 O5 29.5(11) no 2_655 2_655 3_655
O6 S2 S2 O6 -0.0(11) no 2_655 2_655 2_655
O6 S2 S2 O6 100.6(12) no 2_655 2_655 .
O6 S2 S2 O6 180(723591) no 2_655 2_655 4_555
O6 S2 S2 O6 -79.4(14) no 2_655 2_655 3_655
O6 S2 S2 O7 113.0(12) no 2_655 2_655 2_655
O6 S2 S2 O7 167.6(17) no 2_655 2_655 3_655
S2 S2 O6 S2 0.0(6) no 2_655 3_655 2_655
S2 S2 O6 O4 -54.6(12) no 2_655 3_655 .
S2 S2 O6 O5 59.2(14) no 2_655 3_655 2_655
O6 S2 S2 O4 -140.3(11) no 3_655 2_655 2_655
O6 S2 S2 O4 39.7(11) no 3_655 2_655 .
O6 S2 S2 O5 -29.5(11) no 3_655 2_655 2_655
O6 S2 S2 O5 108.9(16) no 3_655 2_655 3_655
O6 S2 S2 O6 79.4(14) no 3_655 2_655 2_655
O6 S2 S2 O6 180(974436) no 3_655 2_655 .
O6 S2 S2 O6 -100.6(12) no 3_655 2_655 4_555
O6 S2 S2 O6 0.0(11) no 3_655 2_655 3_655
O6 S2 S2 O7 -167.6(17) no 3_655 2_655 2_655
O6 S2 S2 O7 -113.0(12) no 3_655 2_655 3_655
S2 S2 O6 S2 -0.0(4) no 2_655 4_555 2_655
S2 S2 O6 O4 50.0(12) no 2_655 4_555 2_655
S2 S2 O6 O5 -118.4(19) no 2_655 4_555 .
O6 S2 S2 O4 -39.7(11) no 4_555 2_655 2_655
O6 S2 S2 O4 140.3(11) no 4_555 2_655 .
O6 S2 S2 O5 71.1(14) no 4_555 2_655 2_655
O6 S2 S2 O5 -150.5(14) no 4_555 2_655 3_655
O6 S2 S2 O6 180(723591) no 4_555 2_655 2_655
O6 S2 S2 O6 -79.4(14) no 4_555 2_655 .
O6 S2 S2 O6 0.0(11) no 4_555 2_655 4_555
O6 S2 S2 O6 100.6(12) no 4_555 2_655 3_655
O6 S2 S2 O7 -67.0(14) no 4_555 2_655 2_655
O6 S2 S2 O7 -12.4(16) no 4_555 2_655 3_655
S2 S2 O7 O7 112(2) no 2_655 . 4_555
O7 S2 S2 O4 152.7(19) no . 2_655 2_655
O7 S2 S2 O4 -27.3(19) no . 2_655 .
O7 S2 S2 O5 -96.5(18) no . 2_655 2_655
O7 S2 S2 O5 42(3) no . 2_655 3_655
O7 S2 S2 O6 12(2) no . 2_655 2_655
O7 S2 S2 O6 113.0(17) no . 2_655 .
O7 S2 S2 O6 -168(2) no . 2_655 4_555
O7 S2 S2 O6 -67.0(18) no . 2_655 3_655
O7 S2 S2 O7 125(3) no . 2_655 2_655
O7 S2 S2 O7 180(751710) no . 2_655 3_655
S2 S2 O7 O7 -112(2) no 2_655 4_555 .
O7 S2 S2 O4 -152.7(19) no 4_555 2_655 2_655
O7 S2 S2 O4 27.3(19) no 4_555 2_655 .
O7 S2 S2 O5 -42(3) no 4_555 2_655 2_655
O7 S2 S2 O5 96.5(18) no 4_555 2_655 3_655
O7 S2 S2 O6 67.0(18) no 4_555 2_655 2_655
O7 S2 S2 O6 168(2) no 4_555 2_655 .
O7 S2 S2 O6 -113.0(17) no 4_555 2_655 4_555
O7 S2 S2 O6 -12(2) no 4_555 2_655 3_655
O7 S2 S2 O7 180(772533) no 4_555 2_655 2_655
O7 S2 S2 O7 -125(3) no 4_555 2_655 3_655
O4 S2 O4 S2 0.0 no . 2_655 2_655
O4 S2 O4 O5 -109.6(6) no . 2_655 .
O4 S2 O4 O5 109.6(6) no . 2_655 4_555
O4 S2 O4 O6 116.1(13) no . 2_655 .
O4 S2 O4 O6 -116.1(13) no . 2_655 4_555
O4 S2 O4 S2 0.0 no 2_655 . 2_655
O4 S2 O4 O5 63.6(11) no 2_655 . 2_655
O4 S2 O4 O5 -63.6(11) no 2_655 . 3_655
O4 S2 O4 O6 -93.7(19) no 2_655 . 2_655
O4 S2 O4 O6 93.7(19) no 2_655 . 3_655
O4 S2 O5 O4 87.6(14) no . . 2_655
O4 S2 O5 O6 96(3) no . . 4_555
O5 S2 O4 S2 -77.8(15) no . . 2_655
O5 S2 O4 O5 -14(2) no . . 2_655
O5 S2 O4 O5 -141.4(16) no . . 3_655
O5 S2 O4 O6 -172(2) no . . 2_655
O5 S2 O4 O6 16(3) no . . 3_655
O4 S2 O5 O4 -87.6(14) no . 4_555 2_655
O4 S2 O5 O6 -96(3) no . 4_555 .
O5 S2 O4 S2 77.8(15) no 4_555 . 2_655
O5 S2 O4 O5 141.4(16) no 4_555 . 2_655
O5 S2 O4 O5 14(2) no 4_555 . 3_655
O5 S2 O4 O6 -16(3) no 4_555 . 2_655
O5 S2 O4 O6 172(2) no 4_555 . 3_655
O4 S2 O6 S2 -22.1(8) no . . 2_655
O4 S2 O6 O4 -72.1(16) no . . 2_655
O4 S2 O6 O5 96.2(18) no . . 4_555
O6 S2 O4 S2 42.3(11) no . . 2_655
O6 S2 O4 O5 105.8(13) no . . 2_655
O6 S2 O4 O5 -21.3(17) no . . 3_655
O6 S2 O4 O6 -51(3) no . . 2_655
O6 S2 O4 O6 136.0(19) no . . 3_655
O4 S2 O6 S2 -55(3) no . 2_655 2_655
O4 S2 O6 O4 0(2) no . 2_655 .
O4 S2 O6 O5 -114(3) no . 2_655 3_655
O6 S2 O4 S2 94(3) no 2_655 . 2_655
O6 S2 O4 O5 157(4) no 2_655 . 2_655
O6 S2 O4 O5 30.2(18) no 2_655 . 3_655
O6 S2 O4 O6 0.0(16) no 2_655 . 2_655
O6 S2 O4 O6 -173(4) no 2_655 . 3_655
O4 S2 O6 S2 55(3) no . 3_655 2_655
O4 S2 O6 O4 -0(2) no . 3_655 .
O4 S2 O6 O5 114(3) no . 3_655 2_655
O6 S2 O4 S2 -94(3) no 3_655 . 2_655
O6 S2 O4 O5 -30.2(18) no 3_655 . 2_655
O6 S2 O4 O5 -157(4) no 3_655 . 3_655
O6 S2 O4 O6 173(4) no 3_655 . 2_655
O6 S2 O4 O6 0.0(16) no 3_655 . 3_655
O4 S2 O6 S2 22.1(8) no . 4_555 2_655
O4 S2 O6 O4 72.1(16) no . 4_555 2_655
O4 S2 O6 O5 -96.2(18) no . 4_555 .
O6 S2 O4 S2 -42.3(11) no 4_555 . 2_655
O6 S2 O4 O5 21.3(17) no 4_555 . 2_655
O6 S2 O4 O5 -105.8(13) no 4_555 . 3_655
O6 S2 O4 O6 -136.0(19) no 4_555 . 2_655
O6 S2 O4 O6 51(3) no 4_555 . 3_655
O4 S2 O7 O7 96.1(17) no . . 4_555
O7 S2 O4 S2 162.1(11) no . . 2_655
O7 S2 O4 O5 -134.3(14) no . . 2_655
O7 S2 O4 O5 98.5(16) no . . 3_655
O7 S2 O4 O6 68(3) no . . 2_655
O7 S2 O4 O6 -104(2) no . . 3_655
O4 S2 O7 O7 -96.1(17) no . 4_555 .
O7 S2 O4 S2 -162.1(11) no 4_555 . 2_655
O7 S2 O4 O5 -98.5(16) no 4_555 . 2_655
O7 S2 O4 O5 134.3(14) no 4_555 . 3_655
O7 S2 O4 O6 104(2) no 4_555 . 2_655
O7 S2 O4 O6 -68(3) no 4_555 . 3_655
O4 S2 O5 O4 0.0(14) no 2_655 . 2_655
O4 S2 O5 O6 8(2) no 2_655 . 4_555
O5 S2 O4 S2 109.6(13) no . 2_655 2_655
O5 S2 O4 O5 -0.0(12) no . 2_655 .
O5 S2 O4 O5 -140.9(16) no . 2_655 4_555
O5 S2 O4 O6 -134(2) no . 2_655 .
O5 S2 O4 O6 -6.5(16) no . 2_655 4_555
O4 S2 O5 O4 -0.0(14) no 2_655 4_555 2_655
O4 S2 O5 O6 -8(2) no 2_655 4_555 .
O5 S2 O4 S2 -109.6(13) no 4_555 2_655 2_655
O5 S2 O4 O5 140.9(16) no 4_555 2_655 .
O5 S2 O4 O5 0.0(12) no 4_555 2_655 4_555
O5 S2 O4 O6 6.5(16) no 4_555 2_655 .
O5 S2 O4 O6 134(2) no 4_555 2_655 4_555
O4 S2 O6 S2 50(2) no 2_655 . 2_655
O4 S2 O6 O4 0.0(18) no 2_655 . 2_655
O4 S2 O6 O5 168(4) no 2_655 . 4_555
O6 S2 O4 S2 -116(2) no . 2_655 2_655
O6 S2 O4 O5 134(3) no . 2_655 .
O6 S2 O4 O5 -7(2) no . 2_655 4_555
O6 S2 O4 O6 0.0(16) no . 2_655 .
O6 S2 O4 O6 128(3) no . 2_655 4_555
O4 S2 O6 S2 32.8(11) no 2_655 2_655 2_655
O4 S2 O6 O4 87.4(16) no 2_655 2_655 .
O4 S2 O6 O5 -26.4(17) no 2_655 2_655 3_655
O6 S2 O4 S2 -25.8(7) no 2_655 2_655 2_655
O6 S2 O4 O5 -135.4(10) no 2_655 2_655 .
O6 S2 O4 O5 83.7(7) no 2_655 2_655 4_555
O6 S2 O4 O6 90.3(15) no 2_655 2_655 .
O6 S2 O4 O6 -141.9(14) no 2_655 2_655 4_555
O4 S2 O6 S2 -32.8(11) no 2_655 3_655 2_655
O4 S2 O6 O4 -87.4(16) no 2_655 3_655 .
O4 S2 O6 O5 26.4(17) no 2_655 3_655 2_655
O6 S2 O4 S2 25.8(7) no 3_655 2_655 2_655
O6 S2 O4 O5 -83.7(7) no 3_655 2_655 .
O6 S2 O4 O5 135.4(10) no 3_655 2_655 4_555
O6 S2 O4 O6 141.9(14) no 3_655 2_655 .
O6 S2 O4 O6 -90.3(15) no 3_655 2_655 4_555
O4 S2 O6 S2 -50(2) no 2_655 4_555 2_655
O4 S2 O6 O4 0.0(18) no 2_655 4_555 2_655
O4 S2 O6 O5 -168(4) no 2_655 4_555 .
O6 S2 O4 S2 116(2) no 4_555 2_655 2_655
O6 S2 O4 O5 7(2) no 4_555 2_655 .
O6 S2 O4 O5 -134(3) no 4_555 2_655 4_555
O6 S2 O4 O6 -128(3) no 4_555 2_655 .
O6 S2 O4 O6 0.0(16) no 4_555 2_655 4_555
O4 S2 O7 O7 -126(4) no 2_655 . 4_555
O7 S2 O4 S2 -141(4) no . 2_655 2_655
O7 S2 O4 O5 110(4) no . 2_655 .
O7 S2 O4 O5 -31(4) no . 2_655 4_555
O7 S2 O4 O6 -25(5) no . 2_655 .
O7 S2 O4 O6 103(3) no . 2_655 4_555
O4 S2 O7 O7 126(4) no 2_655 4_555 .
O7 S2 O4 S2 141(4) no 4_555 2_655 2_655
O7 S2 O4 O5 31(4) no 4_555 2_655 .
O7 S2 O4 O5 -110(4) no 4_555 2_655 4_555
O7 S2 O4 O6 -103(3) no 4_555 2_655 .
O7 S2 O4 O6 25(5) no 4_555 2_655 4_555
O5 S2 O5 O4 59.6(18) no . 4_555 2_655
O5 S2 O5 O6 51(3) no . 4_555 .
O5 S2 O5 O4 -59.6(18) no 4_555 . 2_655
O5 S2 O5 O6 -51(3) no 4_555 . 4_555
O5 S2 O6 S2 97.9(11) no . . 2_655
O5 S2 O6 O4 47.9(17) no . . 2_655
O5 S2 O6 O5 -143.7(18) no . . 4_555
O6 S2 O5 O4 -32.4(11) no . . 2_655
O6 S2 O5 O6 -24(2) no . . 4_555
O5 S2 O6 S2 -43(3) no . 2_655 2_655
O5 S2 O6 O4 11(3) no . 2_655 .
O5 S2 O6 O5 -103(3) no . 2_655 3_655
O6 S2 O5 O4 82(2) no 2_655 . 2_655
O6 S2 O5 O6 91(3) no 2_655 . 4_555
O5 S2 O6 S2 -110.4(16) no . 3_655 2_655
O5 S2 O6 O4 -165(2) no . 3_655 .
O5 S2 O6 O5 -51.2(19) no . 3_655 2_655
O6 S2 O5 O4 94.5(10) no 3_655 . 2_655
O6 S2 O5 O6 102.8(17) no 3_655 . 4_555
O5 S2 O6 S2 118(3) no . 4_555 2_655
O5 S2 O6 O4 168(4) no . 4_555 2_655
O5 S2 O6 O5 0.0(19) no . 4_555 .
O6 S2 O5 O4 -8(3) no 4_555 . 2_655
O6 S2 O5 O6 -0(2) no 4_555 . 4_555
O5 S2 O7 O7 -24(3) no . . 4_555
O7 S2 O5 O4 -153(3) no . . 2_655
O7 S2 O5 O6 -144(2) no . . 4_555
O5 S2 O7 O7 157(3) no . 4_555 .
O7 S2 O5 O4 -165.8(19) no 4_555 . 2_655
O7 S2 O5 O6 -157(3) no 4_555 . 4_555
O5 S2 O6 S2 -118(3) no 4_555 . 2_655
O5 S2 O6 O4 -168(4) no 4_555 . 2_655
O5 S2 O6 O5 -0.0(19) no 4_555 . 4_555
O6 S2 O5 O4 8(3) no . 4_555 2_655
O6 S2 O5 O6 0(2) no . 4_555 .
O5 S2 O6 S2 110.4(16) no 4_555 2_655 2_655
O5 S2 O6 O4 165(2) no 4_555 2_655 .
O5 S2 O6 O5 51.2(19) no 4_555 2_655 3_655
O6 S2 O5 O4 -94.5(10) no 2_655 4_555 2_655
O6 S2 O5 O6 -102.8(17) no 2_655 4_555 .
O5 S2 O6 S2 43(3) no 4_555 3_655 2_655
O5 S2 O6 O4 -11(3) no 4_555 3_655 .
O5 S2 O6 O5 103(3) no 4_555 3_655 2_655
O6 S2 O5 O4 -82(2) no 3_655 4_555 2_655
O6 S2 O5 O6 -91(3) no 3_655 4_555 .
O5 S2 O6 S2 -97.9(11) no 4_555 4_555 2_655
O5 S2 O6 O4 -47.9(17) no 4_555 4_555 2_655
O5 S2 O6 O5 143.7(18) no 4_555 4_555 .
O6 S2 O5 O4 32.4(11) no 4_555 4_555 2_655
O6 S2 O5 O6 24(2) no 4_555 4_555 .
O5 S2 O7 O7 -157(3) no 4_555 . 4_555
O7 S2 O5 O4 165.8(19) no . 4_555 2_655
O7 S2 O5 O6 157(3) no . 4_555 .
O5 S2 O7 O7 24(3) no 4_555 4_555 .
O7 S2 O5 O4 153(3) no 4_555 4_555 2_655
O7 S2 O5 O6 144(2) no 4_555 4_555 .
O6 S2 O6 S2 77.8(12) no . 2_655 2_655
O6 S2 O6 O4 132.4(18) no . 2_655 .
O6 S2 O6 O5 18.7(17) no . 2_655 3_655
O6 S2 O6 S2 -42.1(6) no 2_655 . 2_655
O6 S2 O6 O4 -92.1(15) no 2_655 . 2_655
O6 S2 O6 O5 76.3(18) no 2_655 . 4_555
O6 S2 O6 S2 0.0(19) no . 3_655 2_655
O6 S2 O6 O4 -55(3) no . 3_655 .
O6 S2 O6 O5 59(3) no . 3_655 2_655
O6 S2 O6 S2 0.0(13) no 3_655 . 2_655
O6 S2 O6 O4 -50(2) no 3_655 . 2_655
O6 S2 O6 O5 118.4(17) no 3_655 . 4_555
O6 S2 O6 S2 -84.7(11) no . 4_555 2_655
O6 S2 O6 O4 -34.7(14) no . 4_555 2_655
O6 S2 O6 O5 157(2) no . 4_555 .
O6 S2 O6 S2 84.7(11) no 4_555 . 2_655
O6 S2 O6 O4 34.7(14) no 4_555 . 2_655
O6 S2 O6 O5 -157(2) no 4_555 . 4_555
O6 S2 O7 O7 -144(2) no . . 4_555
O7 S2 O6 S2 -141.8(17) no . . 2_655
O7 S2 O6 O4 168(2) no . . 2_655
O7 S2 O6 O5 -23(3) no . . 4_555
O6 S2 O7 O7 51(3) no . 4_555 .
O7 S2 O6 S2 -169(3) no 4_555 . 2_655
O7 S2 O6 O4 141(3) no 4_555 . 2_655
O7 S2 O6 O5 -51(4) no 4_555 . 4_555
O6 S2 O6 S2 58.7(10) no 2_655 3_655 2_655
O6 S2 O6 O4 4.2(13) no 2_655 3_655 .
O6 S2 O6 O5 117.9(19) no 2_655 3_655 2_655
O6 S2 O6 S2 -58.7(10) no 3_655 2_655 2_655
O6 S2 O6 O4 -4.2(13) no 3_655 2_655 .
O6 S2 O6 O5 -117.9(19) no 3_655 2_655 3_655
O6 S2 O6 S2 0.0(13) no 2_655 4_555 2_655
O6 S2 O6 O4 50(2) no 2_655 4_555 2_655
O6 S2 O6 O5 -118.4(17) no 2_655 4_555 .
O6 S2 O6 S2 0.0(19) no 4_555 2_655 2_655
O6 S2 O6 O4 55(3) no 4_555 2_655 .
O6 S2 O6 O5 -59(3) no 4_555 2_655 3_655
O6 S2 O7 O7 120.3(18) no 2_655 . 4_555
O7 S2 O6 S2 -172.1(14) no . 2_655 2_655
O7 S2 O6 O4 -117.5(19) no . 2_655 .
O7 S2 O6 O5 128.7(18) no . 2_655 3_655
O6 S2 O7 O7 -69(2) no 2_655 4_555 .
O7 S2 O6 S2 -140.6(14) no 4_555 2_655 2_655
O7 S2 O6 O4 -86.0(19) no 4_555 2_655 .
O7 S2 O6 O5 160.2(17) no 4_555 2_655 3_655
O6 S2 O6 S2 42.1(6) no 3_655 4_555 2_655
O6 S2 O6 O4 92.1(15) no 3_655 4_555 2_655
O6 S2 O6 O5 -76.3(18) no 3_655 4_555 .
O6 S2 O6 S2 -77.8(12) no 4_555 3_655 2_655
O6 S2 O6 O4 -132.4(18) no 4_555 3_655 .
O6 S2 O6 O5 -18.7(17) no 4_555 3_655 2_655
O6 S2 O7 O7 69(2) no 3_655 . 4_555
O7 S2 O6 S2 140.6(14) no . 3_655 2_655
O7 S2 O6 O4 86.0(19) no . 3_655 .
O7 S2 O6 O5 -160.2(17) no . 3_655 2_655
O6 S2 O7 O7 -120.3(18) no 3_655 4_555 .
O7 S2 O6 S2 172.1(14) no 4_555 3_655 2_655
O7 S2 O6 O4 117.5(19) no 4_555 3_655 .
O7 S2 O6 O5 -128.7(18) no 4_555 3_655 2_655
O6 S2 O7 O7 -51(3) no 4_555 . 4_555
O7 S2 O6 S2 169(3) no . 4_555 2_655
O7 S2 O6 O4 -141(3) no . 4_555 2_655
O7 S2 O6 O5 51(4) no . 4_555 .
O6 S2 O7 O7 144(2) no 4_555 4_555 .
O7 S2 O6 S2 141.8(17) no 4_555 4_555 2_655
O7 S2 O6 O4 -168(2) no 4_555 4_555 2_655
O7 S2 O6 O5 23(3) no 4_555 4_555 .
O7 S2 O7 O7 0(2) no . 4_555 .
O7 S2 O7 O7 0(2) no 4_555 . 4_555
Cu1 O1 O1 Cu1 0.0 no . 2_757 .
Cu1 O1 O1 S1 -170.1(18) no . 2_757 2_757
Cu1 O1 O1 S1 170.1(18) no . 2_757 .
S1 O1 O1 Cu1 -170.1(19) no . 2_757 .
S1 O1 O1 S1 20(3) no . 2_757 2_757
S1 O1 O1 S1 0.0(3) no . 2_757 .
S1 O1 O1 Cu1 170.1(19) no 2_757 2_757 .
S1 O1 O1 S1 0.0(3) no 2_757 2_757 2_757
S1 O1 O1 S1 -20(3) no 2_757 2_757 .
S2 O4 O5 S2 -80(2) no . 2_655 2_655
S2 O4 O5 O6 113(2) no . 2_655 3_655
S2 O4 O5 S2 80(2) no . 3_655 2_655
S2 O4 O5 O6 -113(2) no . 3_655 2_655
S2 O4 O6 S2 90(3) no . 2_655 2_655
S2 O4 O6 S2 0.0(6) no . 2_655 .
S2 O4 O6 O5 78(3) no . 2_655 3_655
S2 O4 O6 S2 -90(3) no . 3_655 2_655
S2 O4 O6 S2 -0.0(6) no . 3_655 .
S2 O4 O6 O5 -78(3) no . 3_655 2_655
S2 O4 O5 S2 -0.0(11) no 2_655 2_655 2_655
S2 O4 O5 O6 -167(3) no 2_655 2_655 3_655
S2 O4 O5 S2 0.0(11) no 2_655 3_655 2_655
S2 O4 O5 O6 167(3) no 2_655 3_655 2_655
S2 O4 O6 S2 0.0(10) no 2_655 2_655 2_655
S2 O4 O6 S2 -90(3) no 2_655 2_655 .
S2 O4 O6 O5 -12(4) no 2_655 2_655 3_655
S2 O4 O6 S2 0.0(10) no 2_655 3_655 2_655
S2 O4 O6 S2 90(3) no 2_655 3_655 .
S2 O4 O6 O5 12(4) no 2_655 3_655 2_655
O5 O4 O5 S2 -40(3) no 2_655 3_655 2_655
O5 O4 O5 O6 126(4) no 2_655 3_655 2_655
O5 O4 O5 S2 40(3) no 3_655 2_655 2_655
O5 O4 O5 O6 -126(4) no 3_655 2_655 3_655
O5 O4 O6 S2 -60(3) no 2_655 2_655 2_655
O5 O4 O6 S2 -150(6) no 2_655 2_655 .
O5 O4 O6 O5 -72(6) no 2_655 2_655 3_655
O6 O4 O5 S2 72(4) no 2_655 2_655 2_655
O6 O4 O5 O6 -94(5) no 2_655 2_655 3_655
O5 O4 O6 S2 -12(4) no 2_655 3_655 2_655
O5 O4 O6 S2 78(4) no 2_655 3_655 .
O5 O4 O6 O5 0.0(18) no 2_655 3_655 2_655
O6 O4 O5 S2 167(4) no 3_655 2_655 2_655
O6 O4 O5 O6 -0(3) no 3_655 2_655 3_655
O5 O4 O6 S2 12(4) no 3_655 2_655 2_655
O5 O4 O6 S2 -78(4) no 3_655 2_655 .
O5 O4 O6 O5 -0.0(18) no 3_655 2_655 3_655
O6 O4 O5 S2 -167(4) no 2_655 3_655 2_655
O6 O4 O5 O6 0(3) no 2_655 3_655 2_655
O5 O4 O6 S2 60(3) no 3_655 3_655 2_655
O5 O4 O6 S2 150(6) no 3_655 3_655 .
O5 O4 O6 O5 72(6) no 3_655 3_655 2_655
O6 O4 O5 S2 -72(4) no 3_655 3_655 2_655
O6 O4 O5 O6 94(5) no 3_655 3_655 2_655
O6 O4 O6 S2 98(3) no 2_655 3_655 2_655
O6 O4 O6 S2 -172(5) no 2_655 3_655 .
O6 O4 O6 O5 111(4) no 2_655 3_655 2_655
O6 O4 O6 S2 -98(3) no 3_655 2_655 2_655
O6 O4 O6 S2 172(5) no 3_655 2_655 .
O6 O4 O6 O5 -111(4) no 3_655 2_655 3_655
S2 O5 O6 S2 0.0(7) no . 4_555 .
S2 O5 O6 S2 -46.1(11) no . 4_555 2_655
S2 O5 O6 O4 -8(3) no . 4_555 2_655
O4 O5 O6 S2 8(3) no 2_655 4_555 .
O4 O5 O6 S2 -38(3) no 2_655 4_555 2_655
O4 O5 O6 O4 0.0(11) no 2_655 4_555 2_655
S2 O7 O7 S2 0.0(8) no . 4_555 .
Cu1 N1 C1 N2 -173.1(3) no . . .
Cu1 N1 C3 C2 172.0(3) no . . .
Cu1 N1 C3 C4 -8.9(7) no . . .
C1 N1 C3 C2 -0.7(5) no . . .
C1 N1 C3 C4 178.3(5) no . . .
C3 N1 C1 N2 0.2(5) no . . .
C1 N2 C2 C3 -0.9(5) no . . .
C1 N2 C2 C7 178.4(5) no . . .
C2 N2 C1 N1 0.5(6) no . . .
C1 N2 C8 C9 -11.4(7) no . . .
C8 N2 C1 N1 -176.3(4) no . . .
C2 N2 C8 C9 172.3(4) no . . .
C8 N2 C2 C3 176.1(4) no . . .
C8 N2 C2 C7 -4.6(8) no . . .
Cu1 N3 C15 N4 170.5(3) no . . .
Cu1 N3 C17 C16 -169.0(4) no . . .
Cu1 N3 C17 C18 7.8(10) no . . .
C15 N3 C17 C16 -0.1(6) no . . .
C15 N3 C17 C18 176.6(6) no . . .
C17 N3 C15 N4 0.3(7) no . . .
C15 N4 C16 C17 0.3(7) no . . .
C15 N4 C16 C21 -178.9(6) no . . .
C16 N4 C15 N3 -0.4(7) no . . .
C15 N4 C22 C23 -12.3(9) no . . .
C22 N4 C15 N3 -175.3(6) no . . .
C16 N4 C22 C23 173.6(6) no . . .
C22 N4 C16 C17 175.4(6) no . . .
C22 N4 C16 C21 -3.8(11) no . . .
N2 C2 C3 N1 1.0(5) no . . .
N2 C2 C3 C4 -178.2(4) no . . .
N2 C2 C7 C6 178.7(5) no . . .
C3 C2 C7 C6 -2.0(7) no . . .
C7 C2 C3 N1 -178.4(4) no . . .
C7 C2 C3 C4 2.4(7) no . . .
N1 C3 C4 C5 179.7(4) no . . .
C2 C3 C4 C5 -1.3(7) no . . .
C3 C4 C5 C6 -0.1(8) no . . .
C4 C5 C6 C7 0.4(9) no . . .
C5 C6 C7 C2 0.6(8) no . . .
N2 C8 C9 C10 -89.3(6) no . . .
N2 C8 C9 C12 95.6(8) no . . .
C8 C9 C10 C9 -170.5(7) no . . 4_555
C8 C9 C10 C11 9.2(12) no . . .
C8 C9 C12 C13 -5.4(11) no . . .
C8 C9 C12 C14 173.3(7) no . . .
C10 C9 C12 C13 179.7(7) no . . .
C10 C9 C12 C14 -1.6(11) no . . .
C12 C9 C10 C9 4.5(12) no . . 4_555
C12 C9 C10 C11 -175.8(7) no . . .
C9 C12 C14 C12 -1.4(15) no . . 4_555
C13 C12 C14 C12 177.3(9) no . . 4_555
N4 C16 C17 N3 -0.1(7) no . . .
N4 C16 C17 C18 -177.2(5) no . . .
N4 C16 C21 C20 177.9(6) no . . .
C17 C16 C21 C20 -1.2(10) no . . .
C21 C16 C17 N3 179.2(6) no . . .
C21 C16 C17 C18 2.0(10) no . . .
N3 C17 C18 C19 -178.5(6) no . . .
C16 C17 C18 C19 -2.1(10) no . . .
C17 C18 C19 C20 1.4(12) no . . .
C18 C19 C20 C21 -0.6(13) no . . .
C19 C20 C21 C16 0.5(12) no . . .
N4 C22 C23 C24 -88.3(6) no . . .
N4 C22 C23 C26 94.4(6) no . . .
C22 C23 C24 C23 -174.8(4) no . . 4_555
C22 C23 C24 C25 3.2(7) no . . .
C22 C23 C26 C27 -3.1(6) no . . .
C22 C23 C26 C28 176.4(4) no . . .
C24 C23 C26 C27 179.6(4) no . . .
C24 C23 C26 C28 -0.8(6) no . . .
C26 C23 C24 C23 2.5(7) no . . 4_555
C26 C23 C24 C25 -179.5(4) no . . .
C23 C26 C28 C26 -0.9(8) no . . 4_555
C27 C26 C28 C26 178.6(5) no . . 4_555
