#------------------------------------------------------------------------------
#$Date: 2016-03-05 09:41:43 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177658 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/83/7118333.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_7118333
loop_
_publ_author_name
'Wang, Ying'
'Yi, Jin-Min'
'Zhang, Meng-Yuan'
'Xu, Ping'
'Zhao, Xiao-Jun'
_publ_section_title
;
 I2-induced SC-SC transformation within two-dimensional Zn(ii)-triazole
 framework: an ideal detector of cyano-containing molecules.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3099
_journal_page_last               3102
_journal_paper_doi               10.1039/c5cc09279e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C28.5 H30 N7.5 O6.5 S Zn'
_chemical_formula_weight         679.03
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                105.4220(10)
_cell_angle_beta                 91.7560(10)
_cell_angle_gamma                94.9000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0152(5)
_cell_length_b                   12.4589(6)
_cell_length_c                   13.9479(7)
_cell_measurement_reflns_used    5142
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.27
_cell_volume                     1502.37(13)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         1.517
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             703
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.848
_exptl_transmission_factor_min   0.819
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7457
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0521P)²+1.4020P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6525
_reflns_number_total             7457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc09279e2.cif
_cod_data_source_block           n150717a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

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

 Adding full bibliography for 7118332--7118334.cif.
;
_cod_original_formula_sum        'C28.50 H30 N7.50 O6.50 S Zn'
_cod_database_code               7118333
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.848
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67965(3) 1.07924(2) -0.15844(2) 0.01214(7) Uani 1 1 d . . . . .
S1 S 1.06052(6) 0.57369(5) 0.22059(5) 0.02268(13) Uani 1 1 d . . . . .
O1 O 0.64365(17) 1.23460(12) -0.11730(12) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.48536(17) 1.20091(12) -0.00651(12) 0.0174(3) Uani 1 1 d . . . . .
O3 O 0.79678(17) 1.08277(13) -0.27341(11) 0.0187(3) Uani 1 1 d . . . . .
O4 O 0.88007(19) 0.91772(13) -0.27826(12) 0.0225(3) Uani 1 1 d . . . . .
O5W O 0.6863(2) 0.73170(14) 0.73432(13) 0.0272(4) Uani 1 1 d . . . . .
H5A H 0.6396 0.6961 0.6797 0.041 Uiso 1 1 d R U . . .
H5B H 0.7475 0.7814 0.7219 0.041 Uiso 1 1 d R U . . .
N1 N 0.76627(19) 1.01509(14) -0.05287(13) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.8232(2) 1.08540(14) 0.03769(13) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.83523(19) 0.90999(14) 0.03895(13) 0.0132(3) Uani 1 1 d . . . . .
N4 N 0.6615(2) 0.17836(15) 0.24802(14) 0.0173(4) Uani 1 1 d . . . . .
N5 N 0.4989(2) 0.03225(15) 0.21297(14) 0.0172(4) Uani 1 1 d . . . . .
N6 N 0.5689(3) 0.03899(18) 0.30461(17) 0.0321(5) Uani 1 1 d . . . . .
O6 O 0.5101(8) 0.3345(5) 0.4359(4) 0.0801(19) Uani 0.486(3) 1 d D . P A 1
H6A H 0.5560 0.3969 0.4131 0.120 Uiso 0.486(3) 1 d R U P A 1
N7 N 0.4928(5) 0.2817(6) 0.5800(6) 0.0487(11) Uani 0.486(3) 1 d D . P A 1
C25 C 0.5318(6) 0.3551(6) 0.5269(4) 0.0658(16) Uani 0.486(3) 1 d D . P A 1
H25 H 0.5787 0.4266 0.5617 0.079 Uiso 0.486(3) 1 calc R U P A 1
C26 C 0.4214(12) 0.1715(7) 0.5348(7) 0.101(3) Uani 0.486(3) 1 d D . P A 1
H26A H 0.4152 0.1581 0.4622 0.151 Uiso 0.486(3) 1 calc R U P A 1
H26B H 0.3207 0.1652 0.5586 0.151 Uiso 0.486(3) 1 calc R U P A 1
H26C H 0.4795 0.1160 0.5527 0.151 Uiso 0.486(3) 1 calc R U P A 1
C27 C 0.5298(8) 0.3248(8) 0.6865(4) 0.076(2) Uani 0.486(3) 1 d D . P A 1
H27A H 0.6188 0.2927 0.7041 0.114 Uiso 0.486(3) 1 calc R U P A 1
H27B H 0.4462 0.3044 0.7235 0.114 Uiso 0.486(3) 1 calc R U P A 1
H27C H 0.5492 0.4065 0.7036 0.114 Uiso 0.486(3) 1 calc R U P A 1
O6' O 0.4014(7) 0.3637(5) 0.4616(4) 0.0801(19) Uani 0.514(3) 1 d D . P A 2
H6'1 H 0.4129 0.4354 0.5129 0.120 Uiso 0.514(3) 1 d R U P A 2
N7' N 0.4919(5) 0.3065(6) 0.5916(5) 0.0487(11) Uani 0.514(3) 1 d D . P A 2
C25' C 0.4278(6) 0.2885(6) 0.5008(4) 0.0658(16) Uani 0.514(3) 1 d D . P A 2
H25' H 0.4006 0.2132 0.4636 0.079 Uiso 0.514(3) 1 calc R U P A 2
C26' C 0.5227(11) 0.2180(8) 0.6373(8) 0.101(3) Uani 0.514(3) 1 d D . P A 2
H26D H 0.4857 0.1453 0.5921 0.151 Uiso 0.514(3) 1 calc R U P A 2
H26E H 0.4728 0.2288 0.7001 0.151 Uiso 0.514(3) 1 calc R U P A 2
H26F H 0.6305 0.2203 0.6505 0.151 Uiso 0.514(3) 1 calc R U P A 2
C27' C 0.5328(9) 0.4227(6) 0.6473(5) 0.076(2) Uani 0.514(3) 1 d D . P A 2
H27D H 0.6373 0.4318 0.6720 0.114 Uiso 0.514(3) 1 calc R U P A 2
H27E H 0.4690 0.4429 0.7037 0.114 Uiso 0.514(3) 1 calc R U P A 2
H27F H 0.5195 0.4715 0.6036 0.114 Uiso 0.514(3) 1 calc R U P A 2
C1 C 0.7748(2) 0.91095(17) -0.05080(15) 0.0144(4) Uani 1 1 d . . . . .
H1 H 0.7435 0.8466 -0.1038 0.017 Uiso 1 1 calc R U . . .
C2 C 0.8639(2) 1.01989(17) 0.09018(16) 0.0155(4) Uani 1 1 d . . . . .
H2 H 0.9081 1.0454 0.1560 0.019 Uiso 1 1 calc R U . . .
C3 C 0.8683(2) 0.81714(17) 0.07554(15) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.8259(2) 0.81632(18) 0.17010(16) 0.0175(4) Uani 1 1 d . . . . .
H4 H 0.7636 0.8695 0.2052 0.021 Uiso 1 1 calc R U . . .
C5 C 0.8763(2) 0.73621(19) 0.21248(16) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.8499 0.7349 0.2776 0.023 Uiso 1 1 calc R U . . .
C6 C 0.9656(2) 0.65779(17) 0.15947(16) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.9996(2) 0.65572(17) 0.06234(16) 0.0167(4) Uani 1 1 d . . . . .
H7 H 1.0556 0.5991 0.0252 0.020 Uiso 1 1 calc R U . . .
C8 C 0.9515(2) 0.73669(17) 0.01988(16) 0.0160(4) Uani 1 1 d . . . . .
H8 H 0.9752 0.7368 -0.0460 0.019 Uiso 1 1 calc R U . . .
C9 C 0.9317(2) 0.45904(17) 0.22170(15) 0.0140(4) Uani 1 1 d . . . . .
C10 C 0.9944(2) 0.37531(17) 0.25462(15) 0.0145(4) Uani 1 1 d . . . . .
H10 H 1.0985 0.3819 0.2708 0.017 Uiso 1 1 calc R U . . .
C11 C 0.9051(2) 0.28312(17) 0.26361(15) 0.0161(4) Uani 1 1 d . . . . .
H11 H 0.9470 0.2261 0.2860 0.019 Uiso 1 1 calc R U . . .
C12 C 0.7533(2) 0.27493(17) 0.23950(16) 0.0155(4) Uani 1 1 d . . . . .
C13 C 0.6897(2) 0.35598(18) 0.20501(17) 0.0181(4) Uani 1 1 d . . . . .
H13 H 0.5857 0.3485 0.1881 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7801(2) 0.44877(18) 0.19531(16) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.7384 0.5045 0.1709 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6649(3) 0.1272(2) 0.3231(2) 0.0315(6) Uani 1 1 d . . . . .
H15 H 0.7291 0.1527 0.3816 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5561(2) 0.11555(17) 0.18056(16) 0.0152(4) Uani 1 1 d . . . . .
H16 H 0.5278 0.1296 0.1192 0.018 Uiso 1 1 calc R U . . .
C17 C 0.5508(2) 1.26434(16) -0.04963(15) 0.0135(4) Uani 1 1 d . . . . .
C18 C 0.5237(2) 1.38655(16) -0.02423(15) 0.0129(4) Uani 1 1 d . . . . .
C19 C 0.4181(2) 1.42732(17) 0.04347(16) 0.0154(4) Uani 1 1 d . . . . .
H19B H 0.3617 1.3781 0.0732 0.018 Uiso 1 1 calc R U . . .
C20 C 0.6050(2) 1.45996(17) -0.06753(16) 0.0155(4) Uani 1 1 d . . . . .
H20B H 0.6769 1.4326 -0.1140 0.019 Uiso 1 1 calc R U . . .
C21 C 0.8661(2) 0.99828(17) -0.31356(15) 0.0153(4) Uani 1 1 d . . . . .
C22 C 0.9355(2) 1.00026(18) -0.41004(15) 0.0156(4) Uani 1 1 d . . . . .
C23 C 0.9953(3) 0.90500(18) -0.46584(16) 0.0196(4) Uani 1 1 d . . . . .
H23 H 0.9915 0.8397 -0.4427 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9397(3) 1.09527(18) -0.44506(16) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.8981 1.1602 -0.4080 0.023 Uiso 1 1 calc R U . . .
O7 O 0.1452(11) 0.6597(7) 0.4955(5) 0.0215(11) Uani 0.186(5) 1 d D U P B 1
N8 N 0.0000 0.5000 0.5000 0.0440(16) Uani 0.372(10) 2 d DS U P B 1
C28 C 0.0306(13) 0.6037(7) 0.4913(5) 0.041(2) Uani 0.186(5) 1 d D U P B 1
C29 C -0.1261(13) 0.4216(11) 0.4973(4) 0.0308(17) Uani 0.186(5) 1 d D U P B 1
C30 C 0.1524(13) 0.4589(14) 0.5184(10) 0.073(4) Uani 0.186(5) 1 d D U P B 1
O7' O 0.1763(8) 0.6850(5) 0.4934(4) 0.0215(11) Uani 0.314(5) 1 d D U P B 2
N8' N 0.0317(9) 0.5337(7) 0.4959(2) 0.0440(16) Uani 0.314(5) 1 d D U P B 2
C28' C 0.1634(12) 0.5890(7) 0.5021(3) 0.041(2) Uani 0.314(5) 1 d D U P B 2
C29' C -0.1163(9) 0.5764(7) 0.4781(5) 0.0308(17) Uani 0.314(5) 1 d D U P B 2
C30' C 0.0352(14) 0.4212(7) 0.5078(5) 0.073(4) Uani 0.314(5) 1 d D U P B 2
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_1
_geom_angle_site_symmetry_3
O1 Zn1 O3 98.66(6) . .
O1 Zn1 N1 116.61(7) . .
O3 Zn1 N1 118.27(7) . .
O1 Zn1 N5 116.74(7) . 2_665
O3 Zn1 N5 105.39(7) . 2_665
N1 Zn1 N5 101.47(7) . 2_665
C9 S1 C6 106.23(10) . .
C17 O1 Zn1 118.04(13) . .
C21 O3 Zn1 119.00(13) . .
H5A O5W H5B 107.4 . .
C1 N1 N2 108.70(16) . .
C1 N1 Zn1 131.00(15) . .
N2 N1 Zn1 120.23(13) . .
C2 N2 N1 105.60(17) . .
C1 N3 C2 105.08(17) . .
C1 N3 C3 129.63(17) . .
C2 N3 C3 125.27(17) . .
C16 N4 C15 104.93(18) . .
C16 N4 C12 126.96(18) . .
C15 N4 C12 128.06(19) . .
C16 N5 N6 108.57(18) . .
C16 N5 Zn1 129.67(15) . 2_665
N6 N5 Zn1 121.20(14) . 2_665
C15 N6 N5 105.57(19) . .
C25 O6 H6A 109.3 . .
C25 N7 C26 122.6(7) . .
C25 N7 C27 113.9(6) . .
C26 N7 C27 123.5(7) . .
O6 C25 N7 123.8(7) . .
O6 C25 H25 118.1 . .
N7 C25 H25 118.1 . .
N7 C26 H26A 109.5 . .
N7 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N7 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N7 C27 H27A 109.5 . .
N7 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N7 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25' O6' H6'1 108.7 . .
C25' N7' C26' 124.0(8) . .
C25' N7' C27' 117.0(6) . .
C26' N7' C27' 119.0(7) . .
O6' C25' N7' 124.1(6) . .
O6' C25' H25' 117.9 . .
N7' C25' H25' 117.9 . .
N7' C26' H26D 109.5 . .
N7' C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
N7' C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
N7' C27' H27D 109.5 . .
N7' C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
N7' C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
N1 C1 N3 109.12(18) . .
N1 C1 H1 125.4 . .
N3 C1 H1 125.4 . .
N2 C2 N3 111.50(18) . .
N2 C2 H2 124.3 . .
N3 C2 H2 124.3 . .
C8 C3 C4 122.14(19) . .
C8 C3 N3 119.57(18) . .
C4 C3 N3 118.07(18) . .
C3 C4 C5 118.7(2) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C4 C5 C6 119.9(2) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.55(19) . .
C5 C6 S1 120.17(17) . .
C7 C6 S1 118.58(17) . .
C8 C7 C6 119.8(2) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C3 C8 C7 118.69(19) . .
C3 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C14 C9 C10 120.39(19) . .
C14 C9 S1 125.70(16) . .
C10 C9 S1 113.90(15) . .
C11 C10 C9 120.08(19) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 119.13(19) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 121.59(19) . .
C13 C12 N4 119.60(19) . .
C11 C12 N4 118.79(18) . .
C12 C13 C14 119.3(2) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C9 C14 C13 119.51(19) . .
C9 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N6 C15 N4 111.5(2) . .
N6 C15 H15 124.3 . .
N4 C15 H15 124.3 . .
N5 C16 N4 109.46(19) . .
N5 C16 H16 125.3 . .
N4 C16 H16 125.3 . .
O2 C17 O1 124.69(19) . .
O2 C17 C18 120.32(18) . .
O1 C17 C18 114.99(17) . .
C19 C18 C20 119.21(18) . .
C19 C18 C17 120.31(18) . .
C20 C18 C17 120.47(18) . .
C20 C19 C18 120.05(18) 2_685 .
C20 C19 H19B 120.0 2_685 .
C18 C19 H19B 120.0 . .
C19 C20 C18 120.74(19) 2_685 .
C19 C20 H20B 119.6 2_685 .
C18 C20 H20B 119.6 . .
O4 C21 O3 124.74(19) . .
O4 C21 C22 119.48(19) . .
O3 C21 C22 115.78(18) . .
C24 C22 C23 119.42(19) . .
C24 C22 C21 121.10(19) . .
C23 C22 C21 119.48(19) . .
C24 C23 C22 120.6(2) 2_774 .
C24 C23 H23 119.7 2_774 .
C22 C23 H23 119.7 . .
C23 C24 C22 119.9(2) 2_774 .
C23 C24 H24 120.0 2_774 .
C22 C24 H24 120.0 . .
C29 O7 C28 50.7(8) 2_566 .
C28 N8 C28 180.0 . 2_566
C28 N8 C29 40.7(7) . 2_566
C28 N8 C29 139.3(8) 2_566 2_566
C28 N8 C29 139.3(8) . .
C28 N8 C29 40.7(8) 2_566 .
C29 N8 C29 180.0 2_566 .
C28 N8 C30 105.6(6) . .
C28 N8 C30 74.4(6) 2_566 .
C29 N8 C30 64.9(7) 2_566 .
C29 N8 C30 115.1(7) . .
C28 N8 C30 74.4(6) . 2_566
C28 N8 C30 105.6(6) 2_566 2_566
C29 N8 C30 115.1(7) 2_566 2_566
C29 N8 C30 64.9(7) . 2_566
C30 N8 C30 180.0 . 2_566
C29 C28 O7 57.0(10) 2_566 .
C29 C28 N8 74.7(9) 2_566 .
O7 C28 N8 131.7(11) . .
C29 C28 C30 132.9(11) 2_566 2_566
O7 C28 C30 170.1(13) . 2_566
N8 C28 C30 58.2(5) . 2_566
C28 C29 O7 72.3(12) 2_566 2_566
C28 C29 N8 64.6(7) 2_566 .
O7 C29 N8 136.9(14) 2_566 .
C28 C29 C30 125.7(11) 2_566 2_566
O7 C29 C30 162.0(15) 2_566 2_566
N8 C29 C30 61.1(6) . 2_566
N8 C30 C29 54.0(5) . 2_566
N8 C30 C28 47.4(4) . 2_566
C29 C30 C28 101.4(8) 2_566 2_566
C30' N8' N8' 101.5(15) 2_566 2_566
C30' N8' C28' 108.1(14) 2_566 .
N8' N8' C28' 149.2(11) 2_566 .
C30' N8' C30' 137.3(11) 2_566 .
N8' N8' C30' 35.7(7) 2_566 .
C28' N8' C30' 114.1(7) . .
C30' N8' C29' 18.8(10) 2_566 .
N8' N8' C29' 84.4(9) 2_566 .
C28' N8' C29' 126.0(8) . .
C30' N8' C29' 119.8(6) . .
C30' N8' C29' 160.4(14) 2_566 2_566
N8' N8' C29' 60.3(8) 2_566 2_566
C28' N8' C29' 89.2(7) . 2_566
C30' N8' C29' 25.2(6) . 2_566
C29' N8' C29' 144.7(6) . 2_566
O7' C28' N8' 120.8(9) . .
O7' C28' C30' 93.3(7) . 2_566
N8' C28' C30' 27.6(6) . 2_566
C30' C29' N8' 21.9(11) 2_566 .
C30' C29' N8' 55.9(9) 2_566 2_566
N8' C29' N8' 35.3(6) . 2_566
C29' C30' N8' 139(2) 2_566 2_566
C29' C30' N8' 98.9(12) 2_566 .
N8' C30' N8' 42.7(11) 2_566 .
C29' C30' C28' 168.6(11) 2_566 2_566
N8' C30' C28' 44.3(9) 2_566 2_566
N8' C30' C28' 86.7(6) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9259(14) .
Zn1 O3 1.9549(15) .
Zn1 N1 2.0196(17) .
Zn1 N5 2.0202(18) 2_665
S1 C9 1.766(2) .
S1 C6 1.772(2) .
O1 C17 1.282(3) .
O2 C17 1.237(2) .
O3 C21 1.278(3) .
O4 C21 1.243(3) .
O5W H5A 0.8499 .
O5W H5B 0.8500 .
N1 C1 1.314(3) .
N1 N2 1.386(2) .
N2 C2 1.300(3) .
N3 C1 1.353(3) .
N3 C2 1.364(3) .
N3 C3 1.432(2) .
N4 C16 1.352(3) .
N4 C15 1.364(3) .
N4 C12 1.435(3) .
N5 C16 1.311(3) .
N5 N6 1.387(3) .
N5 Zn1 2.0202(18) 2_665
N6 C15 1.302(3) .
O6 C25 1.231(7) .
O6 H6A 0.9800 .
N7 C25 1.353(8) .
N7 C26 1.435(8) .
N7 C27 1.456(7) .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O6' C25' 1.240(7) .
O6' H6'1 0.9800 .
N7' C25' 1.330(7) .
N7' C26' 1.454(8) .
N7' C27' 1.459(8) .
C25' H25' 0.9500 .
C26' H26D 0.9800 .
C26' H26E 0.9800 .
C26' H26F 0.9800 .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C8 1.386(3) .
C3 C4 1.387(3) .
C4 C5 1.388(3) .
C4 H4 0.9500 .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 C7 1.392(3) .
C7 C8 1.390(3) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C14 1.391(3) .
C9 C10 1.399(3) .
C10 C11 1.381(3) .
C10 H10 0.9500 .
C11 C12 1.388(3) .
C11 H11 0.9500 .
C12 C13 1.386(3) .
C13 C14 1.396(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.512(3) .
C18 C19 1.392(3) .
C18 C20 1.394(3) .
C19 C20 1.390(3) 2_685
C19 H19B 0.9500 .
C20 C19 1.390(3) 2_685
C20 H20B 0.9500 .
C21 C22 1.507(3) .
C22 C24 1.394(3) .
C22 C23 1.396(3) .
C23 C24 1.389(3) 2_774
C23 H23 0.9500 .
C24 C23 1.389(3) 2_774
C24 H24 0.9500 .
O7 C29 1.046(16) 2_566
O7 C28 1.187(9) .
N8 C28 1.336(8) .
N8 C28 1.336(8) 2_566
N8 C29 1.426(9) 2_566
N8 C29 1.426(9) .
N8 C30 1.544(8) .
N8 C30 1.544(8) 2_566
C28 C29 0.965(17) 2_566
C28 C30 1.749(16) 2_566
C29 C28 0.965(17) 2_566
C29 O7 1.046(16) 2_566
C29 C30 1.596(18) 2_566
C30 C29 1.596(18) 2_566
C30 C28 1.749(16) 2_566
O7' C28' 1.230(8) .
N8' C30' 0.868(13) 2_566
N8' N8' 1.008(19) 2_566
N8' C28' 1.309(8) .
N8' C30' 1.456(8) .
N8' C29' 1.515(8) .
N8' C29' 1.737(12) 2_566
C28' C30' 1.782(18) 2_566
C29' C30' 0.747(14) 2_566
C29' N8' 1.737(12) 2_566
C30' C29' 0.747(14) 2_566
C30' N8' 0.868(13) 2_566
C30' C28' 1.782(18) 2_566
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H5A O6 0.85 2.01 2.811(6) 158.0 2_666
O5W H5A O6' 0.85 1.92 2.736(6) 159.1 2_666
O5W H5B O4 0.85 1.99 2.828(2) 167.5 1_556
C27' H27F O6' 0.98 2.52 3.417(10) 152.6 2_666
C1 H1 O5W 0.95 2.34 3.255(3) 160.5 1_554
C2 H2 O4 0.95 2.45 3.324(3) 153.0 2_775
C10 H10 O5W 0.95 2.49 3.290(3) 142.0 2_766
C11 H11 O4 0.95 2.46 3.336(3) 153.9 2_765
C15 H15 O7 0.95 2.64 3.430(7) 140.6 2_666
C15 H15 O7' 0.95 2.36 3.176(6) 143.1 2_666
C16 H16 O2 0.95 2.20 3.136(3) 166.9 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 N1 N2 C2 0.2(2) . .
Zn1 N1 N2 C2 177.35(13) . .
C16 N5 N6 C15 0.4(3) . .
Zn1 N5 N6 C15 -171.82(19) 2_665 .
C26 N7 C25 O6 0.00(4) . .
C27 N7 C25 O6 179.99(3) . .
C26' N7' C25' O6' 180.00(4) . .
C27' N7' C25' O6' 0.00(3) . .
N2 N1 C1 N3 0.3(2) . .
Zn1 N1 C1 N3 -176.47(13) . .
C2 N3 C1 N1 -0.6(2) . .
C3 N3 C1 N1 -179.08(19) . .
N1 N2 C2 N3 -0.6(2) . .
C1 N3 C2 N2 0.8(2) . .
C3 N3 C2 N2 179.30(18) . .
C1 N3 C3 C8 51.7(3) . .
C2 N3 C3 C8 -126.5(2) . .
C1 N3 C3 C4 -133.6(2) . .
C2 N3 C3 C4 48.2(3) . .
C8 C3 C4 C5 4.0(3) . .
N3 C3 C4 C5 -170.51(19) . .
C3 C4 C5 C6 -1.0(3) . .
C4 C5 C6 C7 -2.8(3) . .
C4 C5 C6 S1 167.45(17) . .
C9 S1 C6 C5 84.43(19) . .
C9 S1 C6 C7 -105.08(17) . .
C5 C6 C7 C8 3.8(3) . .
S1 C6 C7 C8 -166.63(16) . .
C4 C3 C8 C7 -3.1(3) . .
N3 C3 C8 C7 171.39(18) . .
C6 C7 C8 C3 -0.9(3) . .
C6 S1 C9 C14 -10.0(2) . .
C6 S1 C9 C10 171.30(16) . .
C14 C9 C10 C11 -1.7(3) . .
S1 C9 C10 C11 177.03(16) . .
C9 C10 C11 C12 0.1(3) . .
C10 C11 C12 C13 1.2(3) . .
C10 C11 C12 N4 179.35(19) . .
C16 N4 C12 C13 44.4(3) . .
C15 N4 C12 C13 -138.4(3) . .
C16 N4 C12 C11 -133.8(2) . .
C15 N4 C12 C11 43.4(3) . .
C11 C12 C13 C14 -0.7(3) . .
N4 C12 C13 C14 -178.92(19) . .
C10 C9 C14 C13 2.1(3) . .
S1 C9 C14 C13 -176.47(17) . .
C12 C13 C14 C9 -0.9(3) . .
N5 N6 C15 N4 -0.2(3) . .
C16 N4 C15 N6 0.0(3) . .
C12 N4 C15 N6 -177.7(2) . .
N6 N5 C16 N4 -0.4(2) . .
Zn1 N5 C16 N4 170.91(14) 2_665 .
C15 N4 C16 N5 0.3(3) . .
C12 N4 C16 N5 178.02(19) . .
Zn1 O1 C17 O2 2.2(3) . .
Zn1 O1 C17 C18 -177.64(13) . .
O2 C17 C18 C19 -3.9(3) . .
O1 C17 C18 C19 175.86(19) . .
O2 C17 C18 C20 175.46(19) . .
O1 C17 C18 C20 -4.7(3) . .
C20 C18 C19 C20 -0.3(3) . 2_685
C17 C18 C19 C20 179.14(18) . 2_685
C19 C18 C20 C19 0.3(3) . 2_685
C17 C18 C20 C19 -179.14(19) . 2_685
Zn1 O3 C21 O4 -9.0(3) . .
Zn1 O3 C21 C22 171.61(13) . .
O4 C21 C22 C24 -171.3(2) . .
O3 C21 C22 C24 8.1(3) . .
O4 C21 C22 C23 9.4(3) . .
O3 C21 C22 C23 -171.2(2) . .
C24 C22 C23 C24 0.8(4) . 2_774
C21 C22 C23 C24 -179.8(2) . 2_774
C23 C22 C24 C23 -0.8(4) . 2_774
C21 C22 C24 C23 179.8(2) . 2_774
C29 O7 C28 N8 0.00(2) 2_566 .
C29 N8 C28 C29 180.001(1) . 2_566
C30 N8 C28 C29 0.00(3) . 2_566
C30 N8 C28 C29 180.00(3) 2_566 2_566
C29 N8 C28 O7 0.00(2) 2_566 .
C29 N8 C28 O7 180.00(2) . .
C30 N8 C28 O7 0.00(3) . .
C30 N8 C28 O7 180.00(3) 2_566 .
C29 N8 C28 C30 180.00(3) 2_566 2_566
C29 N8 C28 C30 0.00(3) . 2_566
C30 N8 C28 C30 180.000(1) . 2_566
C28 N8 C29 C28 180.002(1) . 2_566
C30 N8 C29 C28 0.00(3) . 2_566
C30 N8 C29 C28 180.00(3) 2_566 2_566
C28 N8 C29 O7 180.00(3) . 2_566
C28 N8 C29 O7 0.00(3) 2_566 2_566
C30 N8 C29 O7 0.00(4) . 2_566
C30 N8 C29 O7 180.00(4) 2_566 2_566
C28 N8 C29 C30 0.00(3) . 2_566
C28 N8 C29 C30 180.00(3) 2_566 2_566
C30 N8 C29 C30 180.000(0) . 2_566
C28 N8 C30 C29 -0.001(18) . 2_566
C28 N8 C30 C29 180.000(18) 2_566 2_566
C29 N8 C30 C29 179.999(1) . 2_566
C28 N8 C30 C28 179.999(1) . 2_566
C29 N8 C30 C28 180.000(18) 2_566 2_566
C29 N8 C30 C28 -0.001(18) . 2_566
C30' N8' C28' O7' -6.3(6) 2_566 .
N8' N8' C28' O7' -169.9(10) 2_566 .
C30' N8' C28' O7' 180.002(16) . .
C29' N8' C28' O7' 0.00(2) . .
C29' N8' C28' O7' -177.0(3) 2_566 .
N8' N8' C28' C30' -163.6(15) 2_566 2_566
C30' N8' C28' C30' -173.7(6) . 2_566
C29' N8' C28' C30' 6.3(6) . 2_566
C29' N8' C28' C30' -170.7(8) 2_566 2_566
N8' N8' C29' C30' 156(2) 2_566 2_566
C28' N8' C29' C30' -19.0(19) . 2_566
C30' N8' C29' C30' 161.0(19) . 2_566
C29' N8' C29' C30' 156(2) 2_566 2_566
C30' N8' C29' N8' -156(2) 2_566 2_566
C28' N8' C29' N8' -174.8(5) . 2_566
C30' N8' C29' N8' 5.2(5) . 2_566
C29' N8' C29' N8' 0.000(1) 2_566 2_566
C30' N8' C30' C29' -164.1(14) 2_566 2_566
N8' N8' C30' C29' -164.1(14) 2_566 2_566
C28' N8' C30' C29' 7.1(6) . 2_566
C29' N8' C30' C29' -172.9(6) . 2_566
C30' N8' C30' N8' 0.004(1) 2_566 2_566
C28' N8' C30' N8' 171.1(8) . 2_566
C29' N8' C30' N8' -8.9(8) . 2_566
C29' N8' C30' N8' 164.1(14) 2_566 2_566
C30' N8' C30' C28' 5.9(5) 2_566 2_566
N8' N8' C30' C28' 5.9(5) 2_566 2_566
C28' N8' C30' C28' 177.1(3) . 2_566
C29' N8' C30' C28' -2.9(3) . 2_566
C29' N8' C30' C28' 170.0(9) 2_566 2_566
