#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220955.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220955
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Yang, Bo'
'Ng, Seik Weng'
_publ_section_title
;
 Diaquabis(1,10-phenanthroline-κ²N,N')zinc(II)
 2-hydroxy-5-sulfonatobenzoate tetrahydrate
;
_journal_coeditor_code           XU2475
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m239
_journal_page_last               m240
_journal_paper_doi               10.1107/S1600536809003055
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Zn (C12 H8 N2)2 (H2 O)2] C7 H4 O6 S , 4H2 O'
_chemical_formula_moiety         'C24 H20 N4 O2 Zn 2+ , C7 H4 O6 S 2- , 4H2 O'
_chemical_formula_sum            'C31 H32 N4 O12 S Zn'
_chemical_formula_weight         750.04
_chemical_name_systematic
;
Diaquabis(1,10-phenanthroline-κ²N,N')zinc(II)
2-hydroxy-5-sulfonatobenzoate tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.937(2)
_cell_angle_beta                 101.495(2)
_cell_angle_gamma                98.856(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0750(10)
_cell_length_b                   12.2630(10)
_cell_length_c                   13.9270(10)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.5
_cell_volume                     1645.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10806
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4849
_reflns_number_total             7315
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2475.cif
_cod_data_source_block           I
_cod_original_cell_volume        1645.5(2)
_cod_database_code               2220955
_cod_database_fobs_code          2220955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.50705(3) 0.73388(2) 0.26312(2) 0.03952(10) Uani d . 1 . .
S S1 1.09039(9) 0.91846(6) 0.82131(5) 0.0656(2) Uani d D 1 . .
N N1 0.40757(18) 0.83635(15) 0.35340(14) 0.0376(4) Uani d . 1 . .
N N2 0.5761(2) 0.69351(16) 0.40972(14) 0.0417(5) Uani d . 1 . .
N N3 0.5781(2) 0.59926(17) 0.18305(14) 0.0439(5) Uani d . 1 . .
N N4 0.32841(19) 0.59452(15) 0.22700(14) 0.0402(5) Uani d . 1 . .
O O1 0.9002(2) 0.85085(16) 0.42946(13) 0.0634(5) Uani d . 1 . .
O O2 0.9822(2) 0.70605(17) 0.36560(14) 0.0701(6) Uani d . 1 . .
O O3 1.1172(3) 0.59708(19) 0.47739(18) 0.0844(7) Uani d D 1 A .
H H3 1.064(4) 0.613(4) 0.428(2) 0.127 Uiso d D 1 . .
O O4 0.9776(4) 0.9750(3) 0.7937(2) 0.0854(15) Uani d PDU 0.757(7) A 1
O O5 1.0879(5) 0.8618(3) 0.9044(3) 0.0724(11) Uani d PDU 0.757(7) A 1
O O6 1.2238(5) 0.9995(3) 0.8373(3) 0.1028(16) Uani d PDU 0.757(7) A 1
O O4' 0.9391(7) 0.8922(10) 0.8218(8) 0.104(5) Uani d PDU 0.243(7) A 2
O O5' 1.1646(14) 0.8780(11) 0.9059(9) 0.101(5) Uani d PDU 0.243(7) A 2
O O6' 1.1326(10) 1.0279(5) 0.8124(7) 0.054(3) Uani d PDU 0.243(7) A 2
O O1W 0.69078(17) 0.84787(16) 0.28148(14) 0.0517(4) Uani d D 1 . .
H H11 0.757(2) 0.841(2) 0.3255(15) 0.078 Uiso d D 1 . .
H H12 0.713(3) 0.8936(19) 0.2443(16) 0.078 Uiso d D 1 . .
O O2W 0.42757(19) 0.79208(16) 0.13328(14) 0.0555(5) Uani d D 1 . .
H H21 0.3404(11) 0.779(2) 0.114(2) 0.083 Uiso d D 1 . .
H H22 0.459(2) 0.8582(13) 0.127(2) 0.083 Uiso d D 1 . .
O O3W 0.1536(2) 0.73101(18) 0.05280(15) 0.0658(5) Uani d DU 1 . .
H H31 0.103(3) 0.742(3) 0.0938(18) 0.099 Uiso d D 1 . .
H H32 0.134(3) 0.770(2) 0.0068(16) 0.099 Uiso d D 1 . .
O O4W 0.2383(3) 1.0300(3) 0.0895(2) 0.1163(9) Uani d DU 1 . .
H H41 0.182(4) 1.052(4) 0.123(3) 0.174 Uiso d D 1 . .
H H42 0.190(4) 0.990(4) 0.035(2) 0.174 Uiso d D 1 . .
O O5W -0.0022(2) 0.78419(18) 0.18724(16) 0.0698(6) Uani d DU 1 . .
H H51 -0.008(4) 0.8523(12) 0.190(2) 0.105 Uiso d D 1 . .
H H52 -0.010(4) 0.763(2) 0.2422(14) 0.105 Uiso d D 1 . .
O O6W 0.5032(7) 1.0198(5) 0.1338(4) 0.0941(15) Uani d PDU 0.54(6) . .
O O6W' 0.4960(7) 0.9808(5) 0.0703(5) 0.0941(15) Uani d PD 0.46 . .
H H61 0.5655(17) 1.030(3) 0.1029(18) 0.141 Uiso d D 1 . .
H H62 0.429(2) 1.038(4) 0.105(3) 0.141 Uiso d D 1 . .
C C1 0.4359(2) 0.82539(18) 0.45066(17) 0.0364(5) Uani d . 1 . .
C C2 0.5265(2) 0.74973(19) 0.48134(17) 0.0387(5) Uani d . 1 . .
C C3 0.6591(3) 0.6232(2) 0.4370(2) 0.0579(7) Uani d . 1 . .
H H3A 0.6932 0.5842 0.3887 0.069 Uiso calc R 1 . .
C C4 0.6975(3) 0.6053(3) 0.5344(3) 0.0764(9) Uani d . 1 . .
H H4 0.7556 0.5550 0.5505 0.092 Uiso calc R 1 . .
C C5 0.6491(3) 0.6622(3) 0.6058(2) 0.0751(9) Uani d . 1 . .
H H5 0.6747 0.6512 0.6713 0.090 Uiso calc R 1 . .
C C6 0.5605(3) 0.7376(2) 0.58146(19) 0.0545(7) Uani d . 1 . .
C C7 0.5041(3) 0.8011(3) 0.6521(2) 0.0681(8) Uani d . 1 . .
H H7 0.5275 0.7939 0.7188 0.082 Uiso calc R 1 . .
C C8 0.4186(3) 0.8704(2) 0.6232(2) 0.0589(8) Uani d . 1 . .
H H8 0.3832 0.9101 0.6703 0.071 Uiso calc R 1 . .
C C9 0.3807(2) 0.88451(19) 0.52230(19) 0.0443(6) Uani d . 1 . .
C C10 0.2908(3) 0.9557(2) 0.4877(2) 0.0531(7) Uani d . 1 . .
H H10 0.2512 0.9960 0.5317 0.064 Uiso calc R 1 . .
C C11 0.2621(3) 0.9652(2) 0.3902(2) 0.0542(7) Uani d . 1 . .
H H11A 0.2022 1.0116 0.3669 0.065 Uiso calc R 1 . .
C C12 0.3231(2) 0.90484(19) 0.3246(2) 0.0461(6) Uani d . 1 . .
H H12A 0.3035 0.9132 0.2581 0.055 Uiso calc R 1 . .
C C13 0.4829(3) 0.50289(19) 0.15053(16) 0.0411(6) Uani d . 1 . .
C C14 0.3499(2) 0.50073(19) 0.17326(16) 0.0407(5) Uani d . 1 . .
C C15 0.2076(3) 0.5927(2) 0.25028(19) 0.0496(6) Uani d . 1 . .
H H15 0.1927 0.6562 0.2873 0.060 Uiso calc R 1 . .
C C16 0.1008(3) 0.4998(2) 0.2220(2) 0.0602(7) Uani d . 1 . .
H H16 0.0175 0.5020 0.2407 0.072 Uiso calc R 1 . .
C C17 0.1194(3) 0.4070(2) 0.1673(2) 0.0624(8) Uani d . 1 . .
H H17 0.0484 0.3453 0.1472 0.075 Uiso calc R 1 . .
C C18 0.2475(3) 0.4041(2) 0.14070(18) 0.0516(7) Uani d . 1 . .
C C19 0.2778(4) 0.3086(2) 0.0854(2) 0.0712(9) Uani d . 1 . .
H H19 0.2102 0.2448 0.0633 0.085 Uiso calc R 1 . .
C C20 0.4028(4) 0.3099(2) 0.0649(2) 0.0696(9) Uani d . 1 . .
H H20 0.4206 0.2463 0.0299 0.084 Uiso calc R 1 . .
C C21 0.5102(3) 0.4076(2) 0.09595(18) 0.0533(7) Uani d . 1 . .
C C22 0.6413(3) 0.4162(3) 0.0741(2) 0.0641(8) Uani d . 1 . .
H H22A 0.6641 0.3555 0.0382 0.077 Uiso calc R 1 . .
C C23 0.7349(3) 0.5124(3) 0.1051(2) 0.0644(8) Uani d . 1 . .
H H23 0.8214 0.5180 0.0901 0.077 Uiso calc R 1 . .
C C24 0.7002(3) 0.6032(2) 0.15969(19) 0.0551(7) Uani d . 1 . .
H H24 0.7652 0.6687 0.1805 0.066 Uiso calc R 1 . .
C C25 0.9671(3) 0.7750(2) 0.4384(2) 0.0512(6) Uani d . 1 . .
C C26 1.0362(2) 0.7593(2) 0.54018(19) 0.0449(6) Uani d . 1 A .
C C27 1.0324(2) 0.8337(2) 0.62312(18) 0.0442(6) Uani d . 1 . .
H H27 0.9882 0.8942 0.6145 0.053 Uiso calc R 1 A .
C C28 1.0928(3) 0.8198(2) 0.71780(19) 0.0484(6) Uani d . 1 A .
C C29 1.1577(3) 0.7286(3) 0.7311(2) 0.0644(8) Uani d . 1 . .
H H29 1.1969 0.7177 0.7947 0.077 Uiso calc R 1 A .
C C30 1.1638(3) 0.6547(3) 0.6508(3) 0.0714(9) Uani d . 1 A .
H H30 1.2075 0.5941 0.6603 0.086 Uiso calc R 1 . .
C C31 1.1054(3) 0.6693(2) 0.5552(2) 0.0573(7) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2W Zn1 O1W . . 89.83(7) ?
O2W Zn1 N1 . . 93.87(7) ?
O1W Zn1 N1 . . 97.42(7) ?
O2W Zn1 N2 . . 171.00(7) ?
O1W Zn1 N2 . . 90.11(7) ?
N1 Zn1 N2 . . 77.21(7) ?
O2W Zn1 N3 . . 92.55(7) ?
O1W Zn1 N3 . . 94.26(8) ?
N1 Zn1 N3 . . 166.67(7) ?
N2 Zn1 N3 . . 96.43(7) ?
O2W Zn1 N4 . . 89.26(7) ?
O1W Zn1 N4 . . 170.12(7) ?
N1 Zn1 N4 . . 92.46(7) ?
N2 Zn1 N4 . . 92.32(7) ?
N3 Zn1 N4 . . 75.96(7) ?
O6' S1 O5 . . 133.1(4) ?
O6' S1 O4 . . 67.2(4) ?
O5 S1 O4 . . 115.8(2) ?
O6' S1 O5' . . 116.8(5) ?
O5 S1 O5' . . 30.8(5) ?
O4 S1 O5' . . 140.9(7) ?
O6' S1 O6 . . 42.2(3) ?
O5 S1 O6 . . 110.5(2) ?
O4 S1 O6 . . 109.3(2) ?
O5' S1 O6 . . 82.5(5) ?
O6' S1 O4' . . 112.4(5) ?
O5 S1 O4' . . 76.4(5) ?
O4 S1 O4' . . 46.8(5) ?
O5' S1 O4' . . 107.2(5) ?
O6 S1 O4' . . 151.4(4) ?
O6' S1 C28 . . 114.8(3) ?
O5 S1 C28 . . 108.38(19) ?
O4 S1 C28 . . 108.01(15) ?
O5' S1 C28 . . 104.5(6) ?
O6 S1 C28 . . 104.2(2) ?
O4' S1 C28 . . 99.3(4) ?
C12 N1 C1 . . 118.06(19) ?
C12 N1 Zn1 . . 128.06(16) ?
C1 N1 Zn1 . . 113.88(14) ?
C3 N2 C2 . . 117.8(2) ?
C3 N2 Zn1 . . 128.40(17) ?
C2 N2 Zn1 . . 113.79(15) ?
C24 N3 C13 . . 118.0(2) ?
C24 N3 Zn1 . . 126.88(18) ?
C13 N3 Zn1 . . 115.07(15) ?
C15 N4 C14 . . 118.1(2) ?
C15 N4 Zn1 . . 128.09(16) ?
C14 N4 Zn1 . . 113.80(15) ?
C31 O3 H3 . . 104(3) ?
Zn1 O1W H11 . . 117.2(17) ?
Zn1 O1W H12 . . 129.0(17) ?
H11 O1W H12 . . 112.9(17) ?
Zn1 O2W H21 . . 116(2) ?
Zn1 O2W H22 . . 118(2) ?
H21 O2W H22 . . 109.6(16) ?
H31 O3W H32 . . 108.2(16) ?
H41 O4W H42 . . 107.2(18) ?
H51 O5W H52 . . 109.5(17) ?
O6W' O6W H61 . . 57.6(9) ?
O6W' O6W H62 . . 82(3) ?
H61 O6W H62 . . 113.0(18) ?
O6W O6W' H61 . . 54.9(9) ?
O6W O6W' H62 . . 45.5(13) ?
H61 O6W' H62 . . 86(2) ?
N1 C1 C9 . . 123.0(2) ?
N1 C1 C2 . . 117.85(19) ?
C9 C1 C2 . . 119.2(2) ?
N2 C2 C6 . . 123.1(2) ?
N2 C2 C1 . . 117.3(2) ?
C6 C2 C1 . . 119.6(2) ?
N2 C3 C4 . . 123.0(3) ?
N2 C3 H3A . . 118.5 ?
C4 C3 H3A . . 118.5 ?
C5 C4 C3 . . 119.0(3) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C4 C5 C6 . . 120.6(3) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C2 C6 C5 . . 116.4(2) ?
C2 C6 C7 . . 119.3(3) ?
C5 C6 C7 . . 124.3(3) ?
C8 C7 C6 . . 121.0(3) ?
C8 C7 H7 . . 119.5 ?
C6 C7 H7 . . 119.5 ?
C7 C8 C9 . . 121.5(2) ?
C7 C8 H8 . . 119.2 ?
C9 C8 H8 . . 119.2 ?
C10 C9 C1 . . 116.7(2) ?
C10 C9 C8 . . 124.0(2) ?
C1 C9 C8 . . 119.4(2) ?
C11 C10 C9 . . 119.9(2) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 119.6(2) ?
C10 C11 H11A . . 120.2 ?
C12 C11 H11A . . 120.2 ?
N1 C12 C11 . . 122.8(2) ?
N1 C12 H12A . . 118.6 ?
C11 C12 H12A . . 118.6 ?
N3 C13 C21 . . 122.9(2) ?
N3 C13 C14 . . 117.6(2) ?
C21 C13 C14 . . 119.5(2) ?
N4 C14 C18 . . 122.4(2) ?
N4 C14 C13 . . 117.5(2) ?
C18 C14 C13 . . 120.0(2) ?
N4 C15 C16 . . 123.2(2) ?
N4 C15 H15 . . 118.4 ?
C16 C15 H15 . . 118.4 ?
C17 C16 C15 . . 119.5(3) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C16 C17 C18 . . 119.7(3) ?
C16 C17 H17 . . 120.2 ?
C18 C17 H17 . . 120.2 ?
C14 C18 C17 . . 117.0(2) ?
C14 C18 C19 . . 119.4(3) ?
C17 C18 C19 . . 123.6(3) ?
C20 C19 C18 . . 120.8(3) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 121.7(3) ?
C19 C20 H20 . . 119.2 ?
C21 C20 H20 . . 119.2 ?
C22 C21 C13 . . 116.6(3) ?
C22 C21 C20 . . 124.7(2) ?
C13 C21 C20 . . 118.6(3) ?
C23 C22 C21 . . 120.4(2) ?
C23 C22 H22A . . 119.8 ?
C21 C22 H22A . . 119.8 ?
C22 C23 C24 . . 119.5(3) ?
C22 C23 H23 . . 120.3 ?
C24 C23 H23 . . 120.3 ?
N3 C24 C23 . . 122.6(3) ?
N3 C24 H24 . . 118.7 ?
C23 C24 H24 . . 118.7 ?
O1 C25 O2 . . 124.6(3) ?
O1 C25 C26 . . 119.1(2) ?
O2 C25 C26 . . 116.2(2) ?
C27 C26 C31 . . 118.1(2) ?
C27 C26 C25 . . 120.4(2) ?
C31 C26 C25 . . 121.5(2) ?
C28 C27 C26 . . 121.5(2) ?
C28 C27 H27 . . 119.2 ?
C26 C27 H27 . . 119.2 ?
C27 C28 C29 . . 119.3(3) ?
C27 C28 S1 . . 120.31(19) ?
C29 C28 S1 . . 120.4(2) ?
C30 C29 C28 . . 120.3(3) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C29 C30 C31 . . 120.7(3) ?
C29 C30 H30 . . 119.6 ?
C31 C30 H30 . . 119.6 ?
O3 C31 C30 . . 119.2(3) ?
O3 C31 C26 . . 120.8(3) ?
C30 C31 C26 . . 120.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O2W . 2.0810(18) ?
Zn1 O1W . 2.0914(17) ?
Zn1 N1 . 2.1615(17) ?
Zn1 N2 . 2.164(2) ?
Zn1 N3 . 2.1720(18) ?
Zn1 N4 . 2.2130(19) ?
S1 O6' . 1.372(5) ?
S1 O5 . 1.422(3) ?
S1 O4 . 1.433(3) ?
S1 O5' . 1.448(6) ?
S1 O6 . 1.503(3) ?
S1 O4' . 1.511(6) ?
S1 C28 . 1.773(3) ?
N1 C12 . 1.325(3) ?
N1 C1 . 1.355(3) ?
N2 C3 . 1.327(3) ?
N2 C2 . 1.363(3) ?
N3 C24 . 1.330(3) ?
N3 C13 . 1.367(3) ?
N4 C15 . 1.318(3) ?
N4 C14 . 1.365(3) ?
O1 C25 . 1.234(3) ?
O2 C25 . 1.288(3) ?
O3 C31 . 1.351(3) ?
O3 H3 . 0.853(11) ?
O1W H11 . 0.832(10) ?
O1W H12 . 0.843(10) ?
O2W H21 . 0.849(10) ?
O2W H22 . 0.845(10) ?
O3W H31 . 0.849(10) ?
O3W H32 . 0.853(10) ?
O4W H41 . 0.859(11) ?
O4W H42 . 0.858(11) ?
O5W H51 . 0.844(10) ?
O5W H52 . 0.851(10) ?
O6W O6W' . 0.937(6) ?
O6W H61 . 0.831(11) ?
O6W H62 . 0.843(8) ?
O6W' H61 . 0.857(11) ?
O6W' H62 . 1.17(3) ?
C1 C9 . 1.415(3) ?
C1 C2 . 1.441(3) ?
C2 C6 . 1.400(3) ?
C3 C4 . 1.388(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.358(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.406(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.438(4) ?
C7 C8 . 1.341(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.420(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.409(4) ?
C10 C11 . 1.354(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.400(3) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C21 . 1.410(3) ?
C13 C14 . 1.434(3) ?
C14 C18 . 1.407(3) ?
C15 C16 . 1.398(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.351(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.417(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.430(4) ?
C19 C20 . 1.344(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.443(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.405(4) ?
C22 C23 . 1.356(4) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.400(4) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.498(4) ?
C26 C27 . 1.394(3) ?
C26 C31 . 1.408(3) ?
C27 C28 . 1.380(3) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.393(4) ?
C29 C30 . 1.369(4) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.388(4) ?
C30 H30 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H11 O1 . 0.830(10) 1.810(10) 2.632(2) 170(3) y
O1W H12 O6 2_776 0.840(10) 1.950(10) 2.793(4) 177(2) y
O1W H12 O6' 2_776 0.840(10) 2.04(2) 2.787(7) 147(2) y
O2W H21 O3W . 0.850(10) 1.870(10) 2.714(3) 170(3) y
O2W H22 O6W . 0.850(10) 1.950(10) 2.778(6) 166(3) y
O2W H22 O6W' . 0.850(10) 1.80(2) 2.615(6) 160(3) y
O3W H31 O5W . 0.850(10) 1.910(10) 2.754(3) 173(3) y
O3W H32 O5 1_454 0.850(10) 1.950(10) 2.805(4) 178(3) y
O3W H32 O5' 1_454 0.850(10) 2.08(2) 2.892(10) 159(3) y
O4W H41 O4 2_676 0.860(10) 2.17(3) 2.962(5) 153(5) y
O4W H41 O4' 2_676 0.860(10) 1.74(2) 2.598(8) 173(5) y
O4W H42 O5 1_454 0.860(10) 2.220(10) 3.065(5) 169(5) y
O4W H42 O5' 1_454 0.860(10) 2.08(2) 2.869(15) 153(4) y
O5W H51 O4 2_676 0.840(10) 2.070(10) 2.900(4) 168(4) y
O5W H51 O6' 2_676 0.840(10) 2.07(2) 2.823(8) 148(3) y
O5W H52 O2 1_455 0.850(10) 1.940(10) 2.792(3) 175(3) y
O6W H61 O6 2_776 0.830(10) 2.22(3) 2.751(8) 122(3) y
O6W H62 O4W . 0.840(10) 1.88(2) 2.642(7) 150(4) y
