#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:34:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179536 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500500.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_4500500
loop_
_publ_author_name
'Gong, Yun'
'Li, Jian'
'Qin, JianBo'
'Wu, Tao'
'Cao, Rong'
'Li, JingHua'
_publ_section_title
;
 Metal(II) Coordination Polymers Derived from Bis-pyridyl-bis-amide
 Ligands and Carboxylates: Syntheses, Topological Structures, and
 Photoluminescence Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1662
_journal_paper_doi               10.1021/cg1016005
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C51 H28 N9 O13 S2 Zn2'
_chemical_formula_weight         1169.74
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.689(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.482(11)
_cell_length_b                   9.779(3)
_cell_length_c                   18.036(7)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.1987
_cell_volume                     5092(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19262
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2371
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+11.8945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                4706
_reflns_number_total             5792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1016005_si_003.cif
_cod_data_source_block           10030301
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500500
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
S2 S 0.85454(4) 0.80038(10) 0.67192(6) 0.0621(3) Uani 1 1 d .
Zn1A Zn 0.8676(5) 0.3324(12) 0.6305(11) 0.0333(11) Uani 0.40 1 d P
Zn1B Zn 0.8641(6) 0.312(3) 0.6396(9) 0.035(2) Uani 0.30 1 d P
Zn1C Zn 0.8690(7) 0.310(3) 0.6225(13) 0.036(3) Uani 0.30 1 d P
O1 O 0.57186(11) 0.3903(4) 0.00658(19) 0.0810(10) Uani 1 1 d .
O2 O 0.73698(11) 0.1527(3) 0.26914(16) 0.0656(8) Uani 1 1 d .
O3 O 0.85799(10) 0.5018(3) 0.66874(15) 0.0553(7) Uani 1 1 d .
O4 O 0.88356(10) 0.4706(3) 0.79304(16) 0.0620(8) Uani 1 1 d .
N4 N 0.93202(12) 0.3168(3) 0.6059(2) 0.0561(8) Uani 1 1 d .
O5 O 0.8356(4) 0.0890(12) 0.6207(6) 0.130(5) Uani 0.60 1 d P
O6 O 0.8959(4) 0.1808(7) 0.7335(6) 0.094(3) Uani 0.60 1 d P
N1 N 0.76283(11) 0.3699(3) 0.29291(17) 0.0469(7) Uani 1 1 d .
H1 H 0.7645 0.4485 0.2724 0.056 Uiso 1 1 calc R
N2 N 0.57201(12) 0.2219(3) 0.0935(2) 0.0576(8) Uani 1 1 d .
H2 H 0.5898 0.1641 0.1214 0.069 Uiso 1 1 calc R
N3 N 0.82769(12) 0.3416(3) 0.52266(18) 0.0518(8) Uani 1 1 d .
C1 C 0.64482(13) 0.3222(3) 0.0776(2) 0.0450(8) Uani 1 1 d .
C2 C 0.66882(15) 0.3767(4) 0.0257(2) 0.0524(9) Uani 1 1 d .
H2A H 0.6530 0.3998 -0.0226 0.063 Uiso 1 1 calc R
C3 C 0.71582(15) 0.3968(4) 0.0456(2) 0.0592(10) Uani 1 1 d .
H3 H 0.7318 0.4284 0.0095 0.071 Uiso 1 1 calc R
C4 C 0.73975(15) 0.3708(4) 0.1181(2) 0.0556(10) Uani 1 1 d .
H4 H 0.7711 0.3915 0.1322 0.067 Uiso 1 1 calc R
C5 C 0.71634(13) 0.3133(3) 0.1699(2) 0.0432(8) Uani 1 1 d .
C6 C 0.66920(13) 0.2865(3) 0.1493(2) 0.0443(8) Uani 1 1 d .
H6 H 0.6539 0.2446 0.1836 0.053 Uiso 1 1 calc R
C7 C 0.59325(14) 0.3144(4) 0.0552(2) 0.0524(9) Uani 1 1 d .
C9 C 0.52478(14) 0.2103(4) 0.0925(2) 0.0554(10) Uani 1 1 d .
C10 C 0.51048(16) 0.1081(5) 0.1364(3) 0.0739(14) Uani 1 1 d .
H10 H 0.5319 0.0463 0.1625 0.089 Uiso 1 1 calc R
C12 C 0.49040(15) 0.2944(5) 0.0523(3) 0.0643(11) Uani 1 1 d .
H12 H 0.4977 0.3607 0.0197 0.077 Uiso 1 1 calc R
C8 C 0.73995(13) 0.2708(4) 0.2482(2) 0.0450(8) Uani 1 1 d .
C14 C 0.78409(13) 0.3571(4) 0.3695(2) 0.0460(8) Uani 1 1 d .
C18 C 0.7944(4) 0.2313(6) 0.4040(4) 0.103(3) Uani 0.80 1 d P
C17 C 0.8150(4) 0.2299(6) 0.4797(4) 0.101(3) Uani 0.80 1 d P
C16 C 0.82339(16) 0.4566(4) 0.4847(2) 0.0620(11) Uani 1 1 d .
H16 H 0.8357 0.5353 0.5100 0.074 Uiso 1 1 calc R
C15 C 0.80198(17) 0.4684(4) 0.4102(2) 0.0653(12) Uani 1 1 d .
H15 H 0.7996 0.5539 0.3871 0.078 Uiso 1 1 calc R
C23 C 0.87180(12) 0.5434(3) 0.7367(2) 0.0428(8) Uani 1 1 d .
C19 C 0.87314(13) 0.6941(3) 0.7468(2) 0.0433(8) Uani 1 1 d .
C20 C 0.89122(18) 0.7665(4) 0.8103(2) 0.0660(12) Uani 1 1 d .
H20 H 0.9031 0.7267 0.8571 0.079 Uiso 1 1 calc R
C21 C 0.8900(2) 0.9082(4) 0.7973(3) 0.0816(16) Uani 1 1 d .
H21 H 0.9012 0.9724 0.8346 0.098 Uiso 1 1 calc R
C22 C 0.87058(17) 0.9421(4) 0.7245(3) 0.0620(11) Uani 1 1 d .
C13 C 0.44573(16) 0.2786(5) 0.0613(2) 0.0635(11) Uani 1 1 d .
H13 H 0.4234 0.3375 0.0349 0.076 Uiso 1 1 calc R
C11 C 0.46455(16) 0.0987(5) 0.1412(3) 0.0717(13) Uani 1 1 d .
H11 H 0.4559 0.0293 0.1707 0.086 Uiso 1 1 calc R
C24 C 0.8649(3) 0.0797(5) 0.6877(4) 0.098(2) Uani 1 1 d .
O7 O 0.5000 0.8485(6) 0.2500 0.129(3) Uani 1 2 d SD
N5 N 0.5000 0.6216(7) 0.2500 0.099(2) Uani 1 2 d SD
C25 C 0.5000 0.4809(12) 0.2500 0.226(9) Uani 1 2 d S
C27 C 0.5163(5) 0.633(2) 0.3376(6) 0.125(5) Uani 0.50 1 d PD
C26 C 0.5115(4) 0.7344(12) 0.2840(7) 0.087(3) Uani 0.50 1 d PD
C18' C 0.7689(5) 0.2588(17) 0.4198(9) 0.026(3) Uani 0.20 1 d P
O5' O 0.8543(5) 0.0948(19) 0.6332(14) 0.153(10) Uani 0.40 1 d P
C17' C 0.7888(6) 0.257(2) 0.4939(11) 0.034(4) Uani 0.20 1 d P
O6' O 0.8694(4) 0.1770(10) 0.7068(6) 0.062(3) Uani 0.40 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C22 S2 C19 92.7(2) . .
O3 Zn1A N4 111.7(7) . .
O3 Zn1A O6' 113.7(11) . .
N4 Zn1A O6' 101.1(6) . .
O3 Zn1A N3 102.3(6) . .
N4 Zn1A N3 100.2(10) . .
O6' Zn1A N3 126.9(7) . .
O3 Zn1A O5' 147.2(14) . .
N4 Zn1A O5' 95.6(7) . .
O6' Zn1A O5' 40.1(7) . .
N3 Zn1A O5' 89.9(6) . .
O3 Zn1A O6 108.9(9) . .
N4 Zn1A O6 86.0(5) . .
O6' Zn1A O6 19.6(3) . .
N3 Zn1A O6 143.4(6) . .
O5' Zn1A O6 53.5(6) . .
O3 Zn1A O5 141.5(11) . .
N4 Zn1A O5 105.2(6) . .
O6' Zn1A O5 46.6(5) . .
N3 Zn1A O5 81.0(4) . .
O5' Zn1A O5 12.2(4) . .
O6 Zn1A O5 62.7(5) . .
O6' Zn1B O3 121.5(11) . .
O6' Zn1B O5' 45.1(9) . .
O3 Zn1B O5' 160.1(11) . .
O6' Zn1B O6 21.3(4) . .
O3 Zn1B O6 113.5(10) . .
O5' Zn1B O6 59.4(7) . .
O6' Zn1B N3 135.8(13) . .
O3 Zn1B N3 94.5(8) . .
O5' Zn1B N3 92.7(10) . .
O6 Zn1B N3 151.6(14) . .
O6' Zn1B N4 104.2(11) . .
O3 Zn1B N4 101.0(8) . .
O5' Zn1B N4 97.3(12) . .
O6 Zn1B N4 87.5(8) . .
N3 Zn1B N4 91.5(6) . .
O6' Zn1B O5 52.2(7) . .
O3 Zn1B O5 151.4(9) . .
O5' Zn1B O5 13.4(5) . .
O6 Zn1B O5 69.5(7) . .
N3 Zn1B O5 83.8(8) . .
N4 Zn1B O5 107.5(11) . .
O6' Zn1B C24 21.5(5) . .
O3 Zn1B C24 142.1(8) . .
O5' Zn1B C24 23.7(6) . .
O6 Zn1B C24 37.0(4) . .
N3 Zn1B C24 116.0(10) . .
N4 Zn1B C24 100.2(9) . .
O5 Zn1B C24 32.6(4) . .
N4 Zn1C N3 106.5(14) . .
N4 Zn1C O6' 106.4(11) . .
N3 Zn1C O6' 134.6(15) . .
N4 Zn1C O3 104.9(13) . .
N3 Zn1C O3 95.9(10) . .
O6' Zn1C O3 104.8(10) . .
N4 Zn1C O5' 105.3(10) . .
N3 Zn1C O5' 97.9(9) . .
O6' Zn1C O5' 43.2(10) . .
O3 Zn1C O5' 141.5(17) . .
N4 Zn1C O6 89.1(8) . .
N3 Zn1C O6 153.2(16) . .
O6' Zn1C O6 19.8(4) . .
O3 Zn1C O6 101.1(7) . .
O5' Zn1C O6 56.3(10) . .
N4 Zn1C O5 116.1(9) . .
N3 Zn1C O5 87.4(8) . .
O6' Zn1C O5 50.1(9) . .
O3 Zn1C O5 136.1(13) . .
O5' Zn1C O5 13.1(5) . .
O6 Zn1C O5 66.0(10) . .
N4 Zn1C C24 103.9(9) . .
N3 Zn1C C24 118.7(11) . .
O6' Zn1C C24 21.6(5) . .
O3 Zn1C C24 125.3(12) . .
O5' Zn1C C24 22.1(7) . .
O6 Zn1C C24 34.8(6) . .
O5 Zn1C C24 31.3(5) . .
C23 O3 Zn1A 127.2(5) . .
C23 O3 Zn1B 122.3(5) . .
Zn1A O3 Zn1B 8.2(7) . .
C23 O3 Zn1C 128.3(7) . .
Zn1A O3 Zn1C 1.3(15) . .
Zn1B O3 Zn1C 9.3(12) . .
C11 N4 C13 116.3(4) 8_556 8_556
C11 N4 Zn1C 124.7(5) 8_556 .
C13 N4 Zn1C 118.6(6) 8_556 .
C11 N4 Zn1A 117.6(5) 8_556 .
C13 N4 Zn1A 125.9(4) 8_556 .
Zn1C N4 Zn1A 7.3(6) . .
C11 N4 Zn1B 119.3(7) 8_556 .
C13 N4 Zn1B 123.2(7) 8_556 .
Zn1C N4 Zn1B 7.0(8) . .
Zn1A N4 Zn1B 6.5(5) . .
O5' O5 C24 40(3) . .
O5' O5 Zn1B 63(3) . .
C24 O5 Zn1B 77.5(8) . .
O5' O5 Zn1C 62(3) . .
C24 O5 Zn1C 81.9(9) . .
Zn1B O5 Zn1C 8.9(7) . .
O5' O5 Zn1A 63(3) . .
C24 O5 Zn1A 80.7(8) . .
Zn1B O5 Zn1A 4.5(7) . .
Zn1C O5 Zn1A 4.7(9) . .
O6' O6 C24 41.0(9) . .
O6' O6 Zn1B 50.9(12) . .
C24 O6 Zn1B 80.7(8) . .
O6' O6 Zn1C 54.4(14) . .
C24 O6 Zn1C 79.6(8) . .
Zn1B O6 Zn1C 8.0(8) . .
O6' O6 Zn1A 55.8(13) . .
C24 O6 Zn1A 84.4(6) . .
Zn1B O6 Zn1A 5.0(5) . .
Zn1C O6 Zn1A 6.6(4) . .
C8 N1 C14 126.4(3) . .
C8 N1 H1 116.8 . .
C14 N1 H1 116.8 . .
C7 N2 C9 127.3(3) . .
C7 N2 H2 116.3 . .
C9 N2 H2 116.3 . .
C16 N3 C17 114.2(4) . .
C16 N3 C17' 108.8(9) . .
C17 N3 C17' 37.9(7) . .
C16 N3 Zn1C 126.0(9) . .
C17 N3 Zn1C 116.2(8) . .
C17' N3 Zn1C 122.7(13) . .
C16 N3 Zn1A 120.5(4) . .
C17 N3 Zn1A 123.1(5) . .
C17' N3 Zn1A 125.7(9) . .
Zn1C N3 Zn1A 7.4(5) . .
C16 N3 Zn1B 126.7(7) . .
C17 N3 Zn1B 118.1(7) . .
C17' N3 Zn1B 118.5(9) . .
Zn1C N3 Zn1B 8.4(9) . .
Zn1A N3 Zn1B 7.2(4) . .
C2 C1 C6 119.0(4) . .
C2 C1 C7 117.8(3) . .
C6 C1 C7 123.0(3) . .
C3 C2 C1 120.3(4) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C2 C3 C4 121.1(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C5 119.0(4) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C5 C6 120.3(3) . .
C4 C5 C8 123.1(3) . .
C6 C5 C8 116.6(3) . .
C5 C6 C1 120.1(3) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
O1 C7 N2 122.9(4) . .
O1 C7 C1 120.8(4) . .
N2 C7 C1 116.3(3) . .
C12 C9 C10 116.6(4) . .
C12 C9 N2 125.5(4) . .
C10 C9 N2 117.9(4) . .
C11 C10 C9 119.9(4) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C13 C12 C9 119.3(4) . .
C13 C12 H12 120.3 . .
C9 C12 H12 120.3 . .
O2 C8 N1 123.5(3) . .
O2 C8 C5 120.2(3) . .
N1 C8 C5 116.3(3) . .
C15 C14 C18 116.3(4) . .
C15 C14 N1 120.6(3) . .
C18 C14 N1 122.4(4) . .
C15 C14 C18' 109.1(7) . .
C18 C14 C18' 36.8(6) . .
N1 C14 C18' 122.8(7) . .
C18' C18 C17 85.2(15) . .
C18' C18 C14 75.8(11) . .
C17 C18 C14 117.9(6) . .
C18' C18 C17' 52.9(14) . .
C17 C18 C17' 32.3(7) . .
C14 C18 C17' 104.1(9) . .
C17' C17 N3 75.5(14) . .
C17' C17 C18 92.8(16) . .
N3 C17 C18 125.2(6) . .
C17' C17 C18' 58.4(15) . .
N3 C17 C18' 110.4(8) . .
C18 C17 C18' 34.5(6) . .
N3 C16 C15 124.2(4) . .
N3 C16 H16 117.9 . .
C15 C16 H16 117.9 . .
C14 C15 C16 121.0(4) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
O4 C23 O3 126.1(3) . .
O4 C23 C19 118.5(3) . .
O3 C23 C19 115.5(3) . .
C20 C19 C23 128.0(3) . .
C20 C19 S2 111.0(3) . .
C23 C19 S2 120.8(3) . .
C19 C20 C21 112.3(4) . .
C19 C20 H20 123.8 . .
C21 C20 H20 123.8 . .
C22 C21 C20 113.1(4) . .
C22 C21 H21 123.4 . .
C20 C21 H21 123.4 . .
C21 C22 C24 129.4(5) . 1_565
C21 C22 S2 110.9(3) . .
C24 C22 S2 119.6(4) 1_565 .
N4 C13 C12 124.2(4) 8_455 .
N4 C13 H13 117.9 8_455 .
C12 C13 H13 117.9 . .
N4 C11 C10 123.6(4) 8_455 .
N4 C11 H11 118.2 8_455 .
C10 C11 H11 118.2 . .
O5' C24 O6' 101.2(14) . .
O5' C24 O5 21.4(13) . .
O6' C24 O5 105.1(10) . .
O5' C24 O6 119.6(10) . .
O6' C24 O6 32.6(8) . .
O5 C24 O6 132.2(8) . .
O5' C24 C22 124.4(14) . 1_545
O6' C24 C22 134.4(10) . 1_545
O5 C24 C22 117.1(8) . 1_545
O6 C24 C22 110.6(7) . 1_545
O5' C24 Zn1B 61.5(13) . .
O6' C24 Zn1B 40.0(9) . .
O5 C24 Zn1B 69.9(7) . .
O6 C24 Zn1B 62.3(6) . .
C22 C24 Zn1B 172.8(8) 1_545 .
O5' C24 Zn1C 56.0(11) . .
O6' C24 Zn1C 46.6(8) . .
O5 C24 Zn1C 66.8(7) . .
O6 C24 Zn1C 65.6(6) . .
C22 C24 Zn1C 170.5(6) 1_545 .
Zn1B C24 Zn1C 7.9(7) . .
C26 O7 C26 59.6(11) 2_655 .
C26 N5 C26 60.1(10) . 2_655
C26 N5 C25 149.9(5) . .
C26 N5 C25 149.9(5) 2_655 .
C26 N5 C27 56.7(8) . .
C26 N5 C27 114.9(10) 2_655 .
C25 N5 C27 94.3(8) . .
C26 N5 C27 114.9(10) . 2_655
C26 N5 C27 56.7(8) 2_655 2_655
C25 N5 C27 94.3(8) . 2_655
C27 N5 C27 171.5(15) . 2_655
C26 C27 N5 51.1(7) . .
N5 C26 C26 59.9(5) . 2_655
N5 C26 O7 120.1(10) . .
C26 C26 O7 60.2(6) 2_655 .
N5 C26 C27 72.2(9) . .
C26 C26 C27 129.6(10) 2_655 .
O7 C26 C27 160.6(13) . .
C18 C18' C17' 95.1(17) . .
C18 C18' C14 67.4(11) . .
C17' C18' C14 120.0(14) . .
C18 C18' C17 60.4(12) . .
C17' C18' C17 34.7(8) . .
C14 C18' C17 102.5(10) . .
O5 O5' C24 119(4) . .
O5 O5' O6' 120(5) . .
C24 O5' O6' 40.2(11) . .
O5 O5' Zn1B 104(3) . .
C24 O5' Zn1B 94.8(17) . .
O6' O5' Zn1B 54.8(9) . .
O5 O5' Zn1C 105(3) . .
C24 O5' Zn1C 102.0(16) . .
O6' O5' Zn1C 62.7(10) . .
Zn1B O5' Zn1C 9.7(8) . .
O5 O5' Zn1A 104(3) . .
C24 O5' Zn1A 98.6(16) . .
O6' O5' Zn1A 58.8(9) . .
Zn1B O5' Zn1A 5.0(8) . .
Zn1C O5' Zn1A 4.8(11) . .
C17 C17' C18' 86.9(16) . .
C17 C17' N3 66.7(13) . .
C18' C17' N3 120.8(14) . .
C17 C17' C18 54.8(11) . .
C18' C17' C18 32.1(7) . .
N3 C17' C18 102.1(10) . .
O6 O6' C24 106.4(16) . .
O6 O6' O5' 126.6(18) . .
C24 O6' O5' 38.6(7) . .
O6 O6' Zn1B 107.8(15) . .
C24 O6' Zn1B 118.5(13) . .
O5' O6' Zn1B 80.1(11) . .
O6 O6' Zn1C 105.9(15) . .
C24 O6' Zn1C 111.8(10) . .
O5' O6' Zn1C 74.1(8) . .
Zn1B O6' Zn1C 8.9(10) . .
O6 O6' Zn1A 104.5(14) . .
C24 O6' Zn1A 119.1(10) . .
O5' O6' Zn1A 81.1(8) . .
Zn1B O6' Zn1A 3.5(8) . .
Zn1C O6' Zn1A 7.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S2 C22 1.692(4) .
S2 C19 1.704(4) .
Zn1A O3 1.838(13) .
Zn1A N4 2.04(2) .
Zn1A O6' 2.04(2) .
Zn1A N3 2.061(15) .
Zn1A O5' 2.36(2) .
Zn1A O6 2.390(18) .
Zn1A O5 2.554(18) .
Zn1B O6' 1.78(2) .
Zn1B O3 1.95(3) .
Zn1B O5' 2.14(3) .
Zn1B O6 2.178(19) .
Zn1B N3 2.183(16) .
Zn1B N4 2.208(17) .
Zn1B O5 2.33(3) .
Zn1B C24 2.43(2) .
Zn1C N4 1.94(3) .
Zn1C N3 1.98(2) .
Zn1C O6' 1.99(4) .
Zn1C O3 2.108(17) .
Zn1C O5' 2.16(4) .
Zn1C O6 2.36(3) .
Zn1C O5 2.37(3) .
Zn1C C24 2.55(4) .
O1 C7 1.222(5) .
O2 C8 1.224(4) .
O3 C23 1.277(4) .
O4 C23 1.233(4) .
N4 C11 1.327(5) 8_556
N4 C13 1.346(5) 8_556
O5 O5' 0.557(17) .
O5 C24 1.339(13) .
O6 O6' 0.830(11) .
O6 C24 1.479(12) .
N1 C8 1.350(5) .
N1 C14 1.402(5) .
N1 H1 0.8600 .
N2 C7 1.365(5) .
N2 C9 1.394(5) .
N2 H2 0.8600 .
N3 C16 1.309(5) .
N3 C17 1.348(7) .
N3 C17' 1.421(19) .
C1 C2 1.389(5) .
C1 C6 1.392(5) .
C1 C7 1.494(5) .
C2 C3 1.373(6) .
C2 H2A 0.9300 .
C3 C4 1.379(6) .
C3 H3 0.9300 .
C4 C5 1.388(5) .
C4 H4 0.9300 .
C5 C6 1.389(5) .
C5 C8 1.502(5) .
C6 H6 0.9300 .
C9 C12 1.389(6) .
C9 C10 1.393(6) .
C10 C11 1.377(6) .
C10 H10 0.9300 .
C12 C13 1.368(6) .
C12 H12 0.9300 .
C14 C15 1.358(5) .
C14 C18 1.384(7) .
C14 C18' 1.453(15) .
C18 C18' 0.897(15) .
C18 C17 1.377(9) .
C18 C17' 1.68(2) .
C17 C17' 0.901(16) .
C17 C18' 1.579(19) .
C16 C15 1.369(5) .
C16 H16 0.9300 .
C15 H15 0.9300 .
C23 C19 1.484(4) .
C19 C20 1.361(5) .
C20 C21 1.404(6) .
C20 H20 0.9300 .
C21 C22 1.362(7) .
C21 H21 0.9300 .
C22 C24 1.496(6) 1_565
C13 N4 1.346(5) 8_455
C13 H13 0.9300 .
C11 N4 1.327(5) 8_455
C11 H11 0.9300 .
C24 O5' 0.98(2) .
C24 O6' 1.012(11) .
C24 C22 1.496(6) 1_545
O7 C26 1.286(11) 2_655
O7 C26 1.286(11) .
N5 C26 1.275(13) .
N5 C26 1.275(13) 2_655
N5 C25 1.376(13) .
N5 C27 1.559(11) .
N5 C27 1.559(11) 2_655
C27 C26 1.368(18) .
C26 C26 1.28(2) 2_655
C18' C17' 1.35(3) .
O5' O6' 1.54(3) .
