#------------------------------------------------------------------------------
#$Date: 2017-03-30 11:49:26 +0300 (Thu, 30 Mar 2017) $
#$Revision: 194616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/57/7055774.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_7055774
loop_
_publ_author_name
'Li, Xiang'
'Dong, Xiongwei'
'Liu, Yaojing'
'Meng, Yan'
'Zhang, Yong'
'Zhang, Dan'
'Liu, Changlin'
_publ_contact_author_address
;
 Central China Normal University, Wuhan, China
;
_publ_contact_author_email       skytor@163.com
_publ_contact_author_name        'Dr. Xiongwei Dong'
_publ_section_title
;
 Ultraviolet irradiation-mediated formation of Aβ42 oligomers and
 reactive oxygen species in Zn2+-bound Aβ42 aggregates irrespective of
 the removal of Zn2+
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9385
_journal_paper_doi               10.1039/C6NJ02004F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C27 H27 N7 O10 S Zn'
_chemical_formula_sum            'C27 H27 N7 O10 S Zn'
_chemical_formula_weight         706.99
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j51pf
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-08 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 148.402(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.144(7)
_cell_length_b                   10.1699(17)
_cell_length_c                   33.644(6)
_cell_measurement_reflns_used    8780
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.21
_cell_volume                     6300(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18165
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_correction_T_min  0.8678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1129P)²+27.7745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                4984
_reflns_number_total             5856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02004f2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
 Splitting the malformed value of the _chemical_name_systematic data item
 into _publ_contact_author_address, _publ_contact_author_email and
 _publ_contact_author_name data items.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055774.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7055774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn1 Zn -0.00626(3) -0.10706(6) 0.11983(4) 0.0430(2) Uani 1 1 d . . .
C1 C 0.0655(4) -0.0644(8) 0.1060(4) 0.0639(18) Uani 1 1 d . . .
H1A H 0.0295 -0.1102 0.0581 0.077 Uiso 1 1 calc R . .
H1B H 0.1084 -0.0524 0.1278 0.077 Uiso 1 1 calc R . .
C2 C 0.0366(2) 0.0658(4) 0.0917(2) 0.0545(15) Uani 1 1 d G . .
C3 C 0.0457(3) 0.1796(5) 0.0775(3) 0.072(2) Uani 1 1 d G . .
H3 H 0.0748 0.1784 0.0807 0.086 Uiso 1 1 calc R . .
C4 C 0.0115(3) 0.2953(4) 0.0585(3) 0.084(2) Uani 1 1 d G . .
H4 H 0.0176 0.3715 0.0490 0.101 Uiso 1 1 calc R . .
C5 C -0.0319(3) 0.2972(3) 0.0537(3) 0.075(2) Uani 1 1 d G . .
H5 H -0.0548 0.3746 0.0410 0.090 Uiso 1 1 calc R . .
C6 C -0.0410(2) 0.1834(4) 0.0680(3) 0.0657(18) Uani 1 1 d G . .
H6 H -0.0700 0.1846 0.0648 0.079 Uiso 1 1 calc R . .
N2 N -0.0067(2) 0.0677(3) 0.0870(2) 0.0528(12) Uani 1 1 d G . .
C7 C 0.0818(4) -0.2893(6) 0.1475(4) 0.0604(17) Uani 1 1 d . . .
H7A H 0.0441 -0.3084 0.0947 0.072 Uiso 1 1 calc R . .
H7B H 0.1279 -0.3176 0.1774 0.072 Uiso 1 1 calc R . .
C8 C 0.0674(2) -0.3624(4) 0.1713(2) 0.0560(15) Uani 1 1 d G . .
C9 C 0.0937(2) -0.4880(4) 0.2023(3) 0.076(2) Uani 1 1 d G . .
H9 H 0.1263 -0.5270 0.2138 0.091 Uiso 1 1 calc R . .
C10 C 0.0713(3) -0.5553(3) 0.2162(3) 0.082(2) Uani 1 1 d G . .
H10 H 0.0889 -0.6394 0.2369 0.098 Uiso 1 1 calc R . .
C11 C 0.0226(3) -0.4971(4) 0.1990(3) 0.072(2) Uani 1 1 d G . .
H11 H 0.0076 -0.5421 0.2083 0.087 Uiso 1 1 calc R . .
C12 C -0.0037(2) -0.3714(4) 0.1680(2) 0.0587(16) Uani 1 1 d G . .
H12 H -0.0363 -0.3325 0.1566 0.070 Uiso 1 1 calc R . .
N3 N 0.01866(19) -0.3041(3) 0.1542(2) 0.0486(11) Uani 1 1 d G . .
C13 C 0.1535(3) -0.1063(7) 0.2365(4) 0.0547(15) Uani 1 1 d . . .
H13A H 0.1836 -0.0650 0.2431 0.066 Uiso 1 1 calc R . .
H13B H 0.1787 -0.1840 0.2684 0.066 Uiso 1 1 calc R . .
C14 C 0.1426(3) -0.0118(5) 0.2610(3) 0.0411(12) Uani 1 1 d . . .
C15 C 0.20533(18) 0.1663(3) 0.35341(19) 0.0393(11) Uani 1 1 d G . .
C16 C 0.25803(18) 0.2626(4) 0.3951(2) 0.0496(14) Uani 1 1 d G . .
H16 H 0.2857 0.2642 0.3966 0.060 Uiso 1 1 calc R . .
C17 C 0.26935(17) 0.3567(3) 0.4345(2) 0.0493(14) Uani 1 1 d G . .
H17 H 0.3046 0.4211 0.4624 0.059 Uiso 1 1 calc R . .
C18 C 0.22795(18) 0.3544(3) 0.43222(19) 0.0386(11) Uani 1 1 d G . .
C19 C 0.17525(17) 0.2581(3) 0.3905(2) 0.0419(12) Uani 1 1 d G . .
H19 H 0.1476 0.2565 0.3890 0.050 Uiso 1 1 calc R . .
C20 C 0.16393(16) 0.1640(3) 0.35113(19) 0.0418(12) Uani 1 1 d G . .
H20 H 0.1287 0.0996 0.3232 0.050 Uiso 1 1 calc R . .
C21 C 0.2399(3) 0.4539(5) 0.4742(3) 0.0386(11) Uani 1 1 d . . .
C22 C 0.29016(19) 0.6099(3) 0.5558(2) 0.0428(12) Uani 1 1 d G . .
C23 C 0.22634(17) 0.5923(3) 0.52044(19) 0.0471(13) Uani 1 1 d G . .
C24 C 0.21314(19) 0.6677(4) 0.5424(2) 0.0586(16) Uani 1 1 d G . .
H24 H 0.1704 0.6559 0.5187 0.070 Uiso 1 1 calc R . .
C25 C 0.2638(2) 0.7606(4) 0.5997(2) 0.0642(18) Uani 1 1 d G . .
H25 H 0.2549 0.8110 0.6144 0.077 Uiso 1 1 calc R . .
C26 C 0.3276(2) 0.7781(4) 0.6351(2) 0.0616(17) Uani 1 1 d G . .
H26 H 0.3614 0.8403 0.6734 0.074 Uiso 1 1 calc R . .
C27 C 0.34078(17) 0.7028(4) 0.6131(2) 0.0510(14) Uani 1 1 d G . .
H27 H 0.3835 0.7145 0.6368 0.061 Uiso 1 1 calc R . .
N1 N 0.0842(3) -0.1451(5) 0.1572(3) 0.0490(12) Uani 1 1 d . . .
N4 N 0.1976(2) 0.0719(5) 0.3159(3) 0.0460(11) Uani 1 1 d . . .
H4A H 0.2326 0.0678 0.3302 0.055 Uiso 1 1 calc R . .
N5 N 0.2965(2) 0.5295(4) 0.5275(2) 0.0401(10) Uani 1 1 d . . .
N6 N 0.5000 0.3516(10) 0.7500 0.064(2) Uani 1 2 d SU . .
O1 O 0.0875(2) -0.0179(4) 0.2328(2) 0.0484(9) Uani 1 1 d . . .
O2 O -0.0627(2) -0.0561(5) 0.1187(2) 0.0593(11) Uani 1 1 d . . .
H2A H -0.1091 -0.0632 0.0777 0.089 Uiso 1 1 d R . .
H2B H -0.0401 -0.0272 0.1587 0.089 Uiso 1 1 d R . .
O3 O -0.0925(2) -0.1696(5) 0.0058(2) 0.0663(12) Uani 1 1 d . . .
H3A H -0.1363 -0.1662 -0.0243 0.099 Uiso 1 1 d R . .
H3B H -0.0833 -0.1972 -0.0093 0.099 Uiso 1 1 d R . .
O4 O 0.5196(4) 0.2924(8) 0.7975(4) 0.121(3) Uani 1 1 d U . .
O5 O 0.5000 0.4693(8) 0.7500 0.082(2) Uani 1 2 d SU . .
N7 N 0.2899(6) 0.5334(11) 0.3405(7) 0.069(3) Uani 0.50 1 d PDU A 1
O6 O 0.2766(11) 0.6514(13) 0.3319(10) 0.161(7) Uani 0.50 1 d PDU A 1
O7 O 0.2492(9) 0.4642(16) 0.2817(8) 0.139(6) Uani 0.50 1 d PDU A 1
O8 O 0.3396(7) 0.4814(12) 0.4007(6) 0.094(3) Uani 0.50 1 d PDU A 1
N8 N 0.8632(13) 0.539(3) 0.9144(16) 0.086(2) Uani 0.518(15) 1 d PDU B 1
O9 O 0.8231(6) 0.4404(13) 0.8760(7) 0.095(5) Uani 0.518(15) 1 d PDU B 1
O10 O 0.8984(18) 0.580(3) 0.916(2) 0.281(19) Uani 0.518(15) 1 d PDU B 1
O11 O 0.8805(19) 0.581(3) 0.9632(16) 0.251(15) Uani 0.518(15) 1 d PDU B 1
N8' N 0.8744(11) 0.540(3) 0.9213(15) 0.086(2) Uani 0.482(15) 1 d PDU B 2
O9' O 0.8745(11) 0.475(2) 0.8903(11) 0.157(9) Uani 0.482(15) 1 d PDU B 2
O10' O 0.9295(5) 0.6053(11) 0.9786(6) 0.080(4) Uani 0.482(15) 1 d PDU B 2
O11' O 0.8239(8) 0.540(2) 0.9004(11) 0.136(7) Uani 0.482(15) 1 d PDU B 2
O1W O 0.2450(9) 0.179(2) 0.2515(11) 0.162(8) Uani 0.50 1 d P C 1
O1W' O 0.267(2) 0.287(5) 0.295(2) 0.31(2) Uani 0.50 1 d P D 2
S1 S 0.17391(8) 0.47226(16) 0.45268(9) 0.0510(4) Uani 1 1 d . . .
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'
Zn Zn 0.2839 1.4301 '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_3
O2 Zn1 N2 101.96(18) .
O2 Zn1 N3 101.44(17) .
N2 Zn1 N3 156.59(14) .
O2 Zn1 O3 100.10(19) .
N2 Zn1 O3 86.71(17) .
N3 Zn1 O3 89.60(18) .
O2 Zn1 O1 85.84(16) .
N2 Zn1 O1 83.58(16) .
N3 Zn1 O1 97.75(16) .
O3 Zn1 O1 169.51(17) .
O2 Zn1 N1 162.92(17) .
N2 Zn1 N1 79.12(17) .
N3 Zn1 N1 78.41(17) .
O3 Zn1 N1 96.98(18) .
O1 Zn1 N1 77.31(15) .
N1 C1 C2 112.4(5) .
N1 C1 H1A 109.1 .
C2 C1 H1A 109.1 .
N1 C1 H1B 109.1 .
C2 C1 H1B 109.1 .
H1A C1 H1B 107.9 .
C3 C2 N2 120.0 .
C3 C2 C1 124.2(4) .
N2 C2 C1 115.6(4) .
C4 C3 C2 120.0 .
C4 C3 H3 120.0 .
C2 C3 H3 120.0 .
C3 C4 C5 120.0 .
C3 C4 H4 120.0 .
C5 C4 H4 120.0 .
C4 C5 C6 120.0 .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
N2 C6 C5 120.0 .
N2 C6 H6 120.0 .
C5 C6 H6 120.0 .
C6 N2 C2 120.0 .
C6 N2 Zn1 125.3(2) .
C2 N2 Zn1 114.5(2) .
C8 C7 N1 111.2(5) .
C8 C7 H7A 109.4 .
N1 C7 H7A 109.4 .
C8 C7 H7B 109.4 .
N1 C7 H7B 109.4 .
H7A C7 H7B 108.0 .
C9 C8 N3 120.0 .
C9 C8 C7 123.9(4) .
N3 C8 C7 115.8(4) .
C8 C9 C10 120.0 .
C8 C9 H9 120.0 .
C10 C9 H9 120.0 .
C11 C10 C9 120.0 .
C11 C10 H10 120.0 .
C9 C10 H10 120.0 .
C12 C11 C10 120.0 .
C12 C11 H11 120.0 .
C10 C11 H11 120.0 .
N3 C12 C11 120.0 .
N3 C12 H12 120.0 .
C11 C12 H12 120.0 .
C12 N3 C8 120.0 .
C12 N3 Zn1 124.5(2) .
C8 N3 Zn1 115.2(2) .
N1 C13 C14 111.4(5) .
N1 C13 H13A 109.3 .
C14 C13 H13A 109.3 .
N1 C13 H13B 109.3 .
C14 C13 H13B 109.3 .
H13A C13 H13B 108.0 .
O1 C14 N4 124.5(5) .
O1 C14 C13 120.6(5) .
N4 C14 C13 114.8(4) .
C16 C15 C20 120.0 .
C16 C15 N4 117.2(3) .
C20 C15 N4 122.8(3) .
C17 C16 C15 120.0 .
C17 C16 H16 120.0 .
C15 C16 H16 120.0 .
C16 C17 C18 120.0 .
C16 C17 H17 120.0 .
C18 C17 H17 120.0 .
C19 C18 C17 120.0 .
C19 C18 C21 119.8(3) .
C17 C18 C21 120.2(3) .
C20 C19 C18 120.0 .
C20 C19 H19 120.0 .
C18 C19 H19 120.0 .
C19 C20 C15 120.0 .
C19 C20 H20 120.0 .
C15 C20 H20 120.0 .
N5 C21 C18 125.4(4) .
N5 C21 S1 116.0(4) .
C18 C21 S1 118.6(3) .
C23 C22 C27 120.0 .
C23 C22 N5 114.6(3) .
C27 C22 N5 125.4(3) .
C22 C23 C24 120.0 .
C22 C23 S1 110.7(2) .
C24 C23 S1 129.3(2) .
C25 C24 C23 120.0 .
C25 C24 H24 120.0 .
C23 C24 H24 120.0 .
C26 C25 C24 120.0 .
C26 C25 H25 120.0 .
C24 C25 H25 120.0 .
C25 C26 C27 120.0 .
C25 C26 H26 120.0 .
C27 C26 H26 120.0 .
C26 C27 C22 120.0 .
C26 C27 H27 120.0 .
C22 C27 H27 120.0 .
C13 N1 C1 112.2(5) .
C13 N1 C7 111.1(5) .
C1 N1 C7 114.2(5) .
C13 N1 Zn1 109.8(3) .
C1 N1 Zn1 104.0(4) .
C7 N1 Zn1 105.0(4) .
C14 N4 C15 128.1(4) .
C14 N4 H4A 115.9 .
C15 N4 H4A 115.9 .
C21 N5 C22 109.8(4) .
O5 N6 O4 119.3(6) .
O5 N6 O4 119.3(6) 2_656
O4 N6 O4 121.5(12) 2_656
C14 O1 Zn1 114.2(3) .
Zn1 O2 H2A 120.2 .
Zn1 O2 H2B 119.2 .
H2A O2 H2B 120.6 .
Zn1 O3 H3A 119.1 .
Zn1 O3 H3B 119.6 .
H3A O3 H3B 121.3 .
N6 O5 H27 139.0 .
O8 N7 O6 123.3(12) .
O8 N7 O7 118.4(11) .
O6 N7 O7 118.2(12) .
O11 N8 O9 119.8(16) .
O11 N8 O10 117.4(16) .
O9 N8 O10 121.1(15) .
O11' N8' O9' 123.6(14) .
O11' N8' O10' 118.3(13) .
O9' N8' O10' 118.0(13) .
C23 S1 C21 88.9(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.018(4) .
Zn1 N2 2.086(3) .
Zn1 N3 2.096(3) .
Zn1 O3 2.122(4) .
Zn1 O1 2.189(4) .
Zn1 N1 2.243(5) .
C1 N1 1.464(9) .
C1 C2 1.477(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.3900 .
C2 N2 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 N2 1.3900 .
C6 H6 0.9300 .
C7 C8 1.465(8) .
C7 N1 1.490(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.3900 .
C8 N3 1.3900 .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 N3 1.3900 .
C12 H12 0.9300 .
C13 N1 1.462(8) .
C13 C14 1.511(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O1 1.236(6) .
C14 N4 1.338(7) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C15 N4 1.416(5) .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 C21 1.478(6) .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 N5 1.299(7) .
C21 S1 1.754(5) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C22 N5 1.410(5) .
C23 C24 1.3900 .
C23 S1 1.711(3) .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 H27 0.9300 .
N4 H4A 0.8600 .
N6 O5 1.197(12) .
N6 O4 1.231(7) .
N6 O4 1.231(8) 2_656
O2 H2A 0.8587 .
O2 H2B 0.8424 .
O3 H3A 0.8590 .
O3 H3B 0.8510 .
N7 O8 1.185(9) .
N7 O6 1.230(9) .
N7 O7 1.279(9) .
N8 O11 1.246(10) .
N8 O9 1.246(10) .
N8 O10 1.254(10) .
N8' O11' 1.230(9) .
N8' O9' 1.241(9) .
N8' O10' 1.241(10) .
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
N1 C1 C2 C3 148.7(4) .
N1 C1 C2 N2 -36.4(6) .
N2 C2 C3 C4 0.0 .
C1 C2 C3 C4 174.6(5) .
C2 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C4 C5 C6 N2 0.0 .
C5 C6 N2 C2 0.0 .
C5 C6 N2 Zn1 174.0(3) .
C3 C2 N2 C6 0.0 .
C1 C2 N2 C6 -175.1(5) .
C3 C2 N2 Zn1 -174.6(3) .
C1 C2 N2 Zn1 10.3(4) .
O2 Zn1 N2 C6 -1.8(3) .
N3 Zn1 N2 C6 179.2(3) .
O3 Zn1 N2 C6 97.8(3) .
O1 Zn1 N2 C6 -86.1(3) .
N1 Zn1 N2 C6 -164.4(3) .
O2 Zn1 N2 C2 172.5(2) .
N3 Zn1 N2 C2 -6.5(5) .
O3 Zn1 N2 C2 -87.8(2) .
O1 Zn1 N2 C2 88.2(2) .
N1 Zn1 N2 C2 9.9(2) .
N1 C7 C8 C9 -148.8(4) .
N1 C7 C8 N3 37.5(6) .
N3 C8 C9 C10 0.0 .
C7 C8 C9 C10 -173.5(5) .
C8 C9 C10 C11 0.0 .
C9 C10 C11 C12 0.0 .
C10 C11 C12 N3 0.0 .
C11 C12 N3 C8 0.0 .
C11 C12 N3 Zn1 -172.5(3) .
C9 C8 N3 C12 0.0 .
C7 C8 N3 C12 174.0(4) .
C9 C8 N3 Zn1 173.2(3) .
C7 C8 N3 Zn1 -12.9(4) .
O2 Zn1 N3 C12 2.0(3) .
N2 Zn1 N3 C12 -179.0(3) .
O3 Zn1 N3 C12 -98.2(3) .
O1 Zn1 N3 C12 89.3(2) .
N1 Zn1 N3 C12 164.6(3) .
O2 Zn1 N3 C8 -170.8(2) .
N2 Zn1 N3 C8 8.2(5) .
O3 Zn1 N3 C8 89.0(2) .
O1 Zn1 N3 C8 -83.5(2) .
N1 Zn1 N3 C8 -8.3(2) .
N1 C13 C14 O1 31.2(8) .
N1 C13 C14 N4 -151.2(5) .
C20 C15 C16 C17 0.0 .
N4 C15 C16 C17 -178.7(4) .
C15 C16 C17 C18 0.0 .
C16 C17 C18 C19 0.0 .
C16 C17 C18 C21 179.8(4) .
C17 C18 C19 C20 0.0 .
C21 C18 C19 C20 -179.8(4) .
C18 C19 C20 C15 0.0 .
C16 C15 C20 C19 0.0 .
N4 C15 C20 C19 178.6(4) .
C19 C18 C21 N5 164.0(4) .
C17 C18 C21 N5 -15.8(6) .
C19 C18 C21 S1 -14.9(5) .
C17 C18 C21 S1 165.2(3) .
C27 C22 C23 C24 0.0 .
N5 C22 C23 C24 -178.8(4) .
C27 C22 C23 S1 -179.7(3) .
N5 C22 C23 S1 1.5(3) .
C22 C23 C24 C25 0.0 .
S1 C23 C24 C25 179.6(3) .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C27 0.0 .
C25 C26 C27 C22 0.0 .
C23 C22 C27 C26 0.0 .
N5 C22 C27 C26 178.7(4) .
C14 C13 N1 C1 95.2(6) .
C14 C13 N1 C7 -135.6(5) .
C14 C13 N1 Zn1 -19.9(6) .
C2 C1 N1 C13 -78.0(6) .
C2 C1 N1 C7 154.4(5) .
C2 C1 N1 Zn1 40.5(6) .
C8 C7 N1 C13 78.2(6) .
C8 C7 N1 C1 -153.7(5) .
C8 C7 N1 Zn1 -40.4(6) .
O2 Zn1 N1 C13 -2.2(9) .
N2 Zn1 N1 C13 93.1(4) .
N3 Zn1 N1 C13 -93.5(4) .
O3 Zn1 N1 C13 178.4(4) .
O1 Zn1 N1 C13 7.3(4) .
O2 Zn1 N1 C1 -122.4(7) .
N2 Zn1 N1 C1 -27.1(4) .
N3 Zn1 N1 C1 146.4(4) .
O3 Zn1 N1 C1 58.2(4) .
O1 Zn1 N1 C1 -112.9(4) .
O2 Zn1 N1 C7 117.3(7) .
N2 Zn1 N1 C7 -147.3(4) .
N3 Zn1 N1 C7 26.1(4) .
O3 Zn1 N1 C7 -62.1(4) .
O1 Zn1 N1 C7 126.9(4) .
O1 C14 N4 C15 1.2(9) .
C13 C14 N4 C15 -176.3(5) .
C16 C15 N4 C14 -164.9(5) .
C20 C15 N4 C14 16.4(7) .
C18 C21 N5 C22 -178.6(4) .
S1 C21 N5 C22 0.3(5) .
C23 C22 N5 C21 -1.2(5) .
C27 C22 N5 C21 -179.9(3) .
N4 C14 O1 Zn1 158.0(5) .
C13 C14 O1 Zn1 -24.7(7) .
O2 Zn1 O1 C14 -173.8(4) .
N2 Zn1 O1 C14 -71.3(4) .
N3 Zn1 O1 C14 85.2(4) .
O3 Zn1 O1 C14 -48.9(11) .
N1 Zn1 O1 C14 9.0(4) .
O4 N6 O5 H27 -118.2 .
O4 N6 O5 H27 61.9 2_656
C22 C23 S1 C21 -1.1(3) .
C24 C23 S1 C21 179.3(3) .
N5 C21 S1 C23 0.4(4) .
C18 C21 S1 C23 179.5(4) .
