#------------------------------------------------------------------------------
#$Date: 2017-12-04 02:22:39 +0200 (Mon, 04 Dec 2017) $
#$Revision: 203922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514309.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_4514309
loop_
_publ_author_name
'Hu, Shuzhi'
'Zhang, Jie'
'Chen, Shuhuang'
'Dai, Jingcao'
'Fu, Zhiyong'
_publ_section_title
;
 Efficient Ultraviolet Light Detector Based on a Crystalline
 Viologen-Based Metal-Organic Framework with Rapid Visible Color Change
 under Irradiation.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              39926
_journal_page_last               39929
_journal_paper_doi               10.1021/acsami.7b13367
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C26 H16 N2 O8 Zn'
_chemical_formula_weight         549.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.100(2)
_cell_length_b                   15.200(3)
_cell_length_c                   14.300(3)
_cell_measurement_reflns_used    13663
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.86
_cell_measurement_theta_min      6.08
_cell_volume                     2125.4(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-Axis SPIDER CCD'
_diffrn_measurement_method
'¦Ø- and ¦Õ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19807
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.618
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0450
_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)+(0.0608P)²+3.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3423
_reflns_number_total             4779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b13367_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4514309
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.75666(4) 0.73240(3) 0.46147(3) 0.03426(15) Uani 1 1 d . .
O1 O 0.8194(2) 0.70608(17) 0.5997(2) 0.0409(6) Uani 1 1 d . .
O2 O 0.7014(3) 0.74962(16) 0.7029(2) 0.0478(7) Uani 1 1 d . .
O3 O 0.5961(2) 0.80898(18) 0.4299(2) 0.0430(7) Uani 1 1 d . .
O4 O 0.5041(3) 0.70261(18) 0.4962(2) 0.0518(8) Uani 1 1 d . .
O5 O 0.0279(3) 0.6901(2) 0.4635(3) 0.0582(8) Uani 1 1 d . .
O6 O -0.1046(3) 0.8061(2) 0.4305(2) 0.0547(8) Uani 1 1 d . .
O7 O 0.1049(3) 1.0846(2) 0.3515(3) 0.0653(10) Uani 1 1 d . .
O8 O 0.3291(3) 1.09011(18) 0.3696(3) 0.0525(8) Uani 1 1 d . .
H8A H 0.3115 1.1395 0.3466 0.079 Uiso 1 1 calc R U
N1 N 0.7418(3) 0.33654(18) 0.7803(2) 0.0331(7) Uani 1 1 d . .
N2 N 0.7268(3) -0.10683(19) 0.9021(2) 0.0363(7) Uani 1 1 d . .
C1 C 0.6337(4) -0.0506(2) 0.9195(3) 0.0425(9) Uani 1 1 d . .
H1 H 0.5675 -0.0722 0.9485 0.051 Uiso 1 1 calc R U
C2 C 0.6312(4) 0.0365(2) 0.8967(3) 0.0407(9) Uani 1 1 d . .
H2 H 0.5636 0.0729 0.9092 0.049 Uiso 1 1 calc R U
C3 C 0.7295(3) 0.0703(2) 0.8552(3) 0.0317(7) Uani 1 1 d . .
C4 C 0.8237(4) 0.0123(2) 0.8360(3) 0.0423(9) Uani 1 1 d . .
H4 H 0.8909 0.0321 0.8070 0.051 Uiso 1 1 calc R U
C5 C 0.8184(4) -0.0744(2) 0.8595(3) 0.0436(10) Uani 1 1 d . .
H5 H 0.8823 -0.1126 0.8449 0.052 Uiso 1 1 calc R U
C6 C 0.7332(3) 0.1636(2) 0.8293(3) 0.0315(7) Uani 1 1 d . .
C7 C 0.8544(3) 0.2031(2) 0.8255(3) 0.0368(8) Uani 1 1 d . .
H7 H 0.9347 0.1704 0.8395 0.044 Uiso 1 1 calc R U
C8 C 0.8578(4) 0.2892(2) 0.8017(3) 0.0387(9) Uani 1 1 d . .
H8 H 0.9404 0.3155 0.8002 0.046 Uiso 1 1 calc R U
C9 C 0.6155(4) 0.2146(2) 0.8086(3) 0.0368(8) Uani 1 1 d . .
H9 H 0.5322 0.1900 0.8115 0.044 Uiso 1 1 calc R U
C10 C 0.6223(3) 0.3002(2) 0.7841(3) 0.0364(8) Uani 1 1 d . .
H10 H 0.5433 0.3342 0.7698 0.044 Uiso 1 1 calc R U
C11 C 0.7469(4) 0.4275(2) 0.7524(3) 0.0346(8) Uani 1 1 d . .
C12 C 0.6940(4) 0.4914(2) 0.8007(3) 0.0391(8) Uani 1 1 d . .
H12 H 0.6553 0.4766 0.8511 0.047 Uiso 1 1 calc R U
C13 C 0.6995(4) 0.5770(2) 0.7729(3) 0.0363(8) Uani 1 1 d . .
H13 H 0.6645 0.6210 0.8051 0.044 Uiso 1 1 calc R U
C14 C 0.7556(3) 0.5989(2) 0.6988(3) 0.0309(7) Uani 1 1 d . .
C15 C 0.8092(4) 0.5335(2) 0.6514(3) 0.0377(8) Uani 1 1 d . .
H15 H 0.8484 0.5484 0.6012 0.045 Uiso 1 1 calc R U
C16 C 0.8051(4) 0.4473(2) 0.6778(3) 0.0388(9) Uani 1 1 d . .
H16 H 0.8407 0.4033 0.6461 0.047 Uiso 1 1 calc R U
C17 C 0.7582(3) 0.6925(2) 0.6660(3) 0.0343(8) Uani 1 1 d . .
C18 C 0.3690(3) 0.8269(2) 0.4431(3) 0.0300(7) Uani 1 1 d . .
C19 C 0.2533(3) 0.7830(2) 0.4516(3) 0.0318(7) Uani 1 1 d . .
H19 H 0.2595 0.7236 0.4678 0.038 Uiso 1 1 calc R U
C20 C 0.1292(4) 0.8244(3) 0.4370(3) 0.0397(9) Uani 1 1 d . .
C21 C 0.1201(4) 0.9119(3) 0.4142(3) 0.0413(9) Uani 1 1 d . .
H21 H 0.0366 0.9408 0.4047 0.050 Uiso 1 1 calc R U
C22 C 0.2363(4) 0.9584(2) 0.4049(3) 0.0375(8) Uani 1 1 d . .
C23 C 0.3610(3) 0.9150(2) 0.4194(3) 0.0323(8) Uani 1 1 d . .
H23 H 0.4384 0.9452 0.4132 0.039 Uiso 1 1 calc R U
C24 C 0.4986(3) 0.7746(2) 0.4584(3) 0.0335(8) Uani 1 1 d . .
C25 C 0.0074(4) 0.7682(3) 0.4447(3) 0.0417(9) Uani 1 1 d . .
C26 C 0.2165(4) 1.0511(3) 0.3744(3) 0.0453(10) 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'
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
O6 Zn1 O3 102.10(13) 1_655 .
O6 Zn1 O1 106.25(12) 1_655 .
O3 Zn1 O1 113.23(12) . .
O6 Zn1 N2 118.58(13) 1_655 4_565
O3 Zn1 N2 115.14(13) . 4_565
O1 Zn1 N2 101.62(12) . 4_565
C17 O1 Zn1 133.7(2) . .
C24 O3 Zn1 110.2(2) . .
C25 O6 Zn1 112.2(3) . 1_455
C26 O8 H8A 109.5 . .
C10 N1 C8 120.8(3) . .
C10 N1 C11 120.1(3) . .
C8 N1 C11 119.1(3) . .
C5 N2 C1 116.9(3) . .
C5 N2 Zn1 118.9(2) . 4_566
C1 N2 Zn1 123.1(3) . 4_566
N2 C1 C2 123.3(3) . .
N2 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.5(3) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 117.2(3) . .
C4 C3 C6 120.4(3) . .
C2 C3 C6 122.3(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N2 C5 C4 123.2(3) . .
N2 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C7 C6 C9 118.1(3) . .
C7 C6 C3 120.7(3) . .
C9 C6 C3 121.2(3) . .
C8 C7 C6 120.7(3) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
N1 C8 C7 120.0(3) . .
N1 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C6 119.7(3) . .
C10 C9 H9 120.2 . .
C6 C9 H9 120.2 . .
N1 C10 C9 120.8(3) . .
N1 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C16 C11 C12 122.1(3) . .
C16 C11 N1 118.5(3) . .
C12 C11 N1 119.5(3) . .
C13 C12 C11 118.5(4) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C14 C13 C12 121.0(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 119.6(3) . .
C13 C14 C17 121.2(3) . .
C15 C14 C17 119.2(3) . .
C16 C15 C14 120.6(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C11 118.3(3) . .
C15 C16 H16 120.9 . .
C11 C16 H16 120.9 . .
O2 C17 O1 124.8(3) . .
O2 C17 C14 119.3(3) . .
O1 C17 C14 115.9(3) . .
C19 C18 C23 119.6(3) . .
C19 C18 C24 117.3(3) . .
C23 C18 C24 123.1(3) . .
C20 C19 C18 121.8(3) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C21 C20 C19 119.2(3) . .
C21 C20 C25 123.7(3) . .
C19 C20 C25 117.1(3) . .
C20 C21 C22 120.3(3) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 119.6(3) . .
C23 C22 C26 123.3(3) . .
C21 C22 C26 117.0(3) . .
C18 C23 C22 119.5(3) . .
C18 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
O4 C24 O3 124.1(3) . .
O4 C24 C18 118.9(3) . .
O3 C24 C18 117.0(3) . .
O5 C25 O6 125.7(4) . .
O5 C25 C20 117.6(3) . .
O6 C25 C20 116.6(4) . .
O7 C26 O8 124.3(4) . .
O7 C26 C22 122.2(4) . .
O8 C26 C22 113.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.930(3) 1_655
Zn1 O3 1.955(2) .
Zn1 O1 1.960(3) .
Zn1 N2 2.080(3) 4_565
O1 C17 1.272(4) .
O2 C17 1.230(4) .
O3 C24 1.269(4) .
O4 C24 1.215(4) .
O5 C25 1.224(5) .
O6 C25 1.239(5) .
O6 Zn1 1.930(3) 1_455
O7 C26 1.205(5) .
O8 C26 1.300(5) .
O8 H8A 0.8200 .
N1 C10 1.341(4) .
N1 C8 1.343(5) .
N1 C11 1.444(4) .
N2 C5 1.323(5) .
N2 C1 1.338(5) .
N2 Zn1 2.080(3) 4_566
C1 C2 1.363(5) .
C1 H1 0.9300 .
C2 C3 1.377(5) .
C2 H2 0.9300 .
C3 C4 1.374(5) .
C3 C6 1.469(5) .
C4 C5 1.365(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.377(5) .
C6 C9 1.387(5) .
C7 C8 1.355(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.354(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C16 1.373(5) .
C11 C12 1.376(5) .
C12 C13 1.366(5) .
C12 H12 0.9300 .
C13 C14 1.363(5) .
C13 H13 0.9300 .
C14 C15 1.387(5) .
C14 C17 1.499(5) .
C15 C16 1.367(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 C19 1.378(4) .
C18 C23 1.379(5) .
C18 C24 1.500(4) .
C19 C20 1.372(5) .
C19 H19 0.9300 .
C20 C21 1.367(6) .
C20 C25 1.524(5) .
C21 C22 1.404(5) .
C21 H21 0.9300 .
C22 C23 1.390(5) .
C22 C26 1.474(5) .
C23 H23 0.9300 .
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
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
O8 H8A O2 0.82 1.82 2.635(4) 171.8 3_676
C1 H1 O4 0.93 2.24 2.995(5) 137.6 4_566
C2 H2 O4 0.93 2.58 3.410(5) 149.2 2_646
C5 H5 O5 0.93 2.28 2.865(5) 120.8 4_666
C7 H7 O1 0.93 2.48 3.200(4) 134.6 2_746
C8 H8 O7 0.93 2.24 3.087(5) 151.9 4_676
C9 H9 O2 0.93 2.49 3.208(5) 134.4 2_646
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
C5 N2 C1 C2 -0.9(6) .
Zn1 N2 C1 C2 166.8(3) 4_566
N2 C1 C2 C3 -1.1(7) .
C1 C2 C3 C4 2.0(6) .
C1 C2 C3 C6 -179.7(4) .
C2 C3 C4 C5 -1.0(6) .
C6 C3 C4 C5 -179.4(4) .
C1 N2 C5 C4 2.0(7) .
Zn1 N2 C5 C4 -166.3(4) 4_566
C3 C4 C5 N2 -1.0(7) .
C4 C3 C6 C7 -28.2(6) .
C2 C3 C6 C7 153.5(4) .
C4 C3 C6 C9 152.2(4) .
C2 C3 C6 C9 -26.1(6) .
C9 C6 C7 C8 -0.4(6) .
C3 C6 C7 C8 -180.0(4) .
C10 N1 C8 C7 1.4(6) .
C11 N1 C8 C7 -178.2(4) .
C6 C7 C8 N1 -0.8(6) .
C7 C6 C9 C10 1.0(6) .
C3 C6 C9 C10 -179.4(4) .
C8 N1 C10 C9 -0.8(6) .
C11 N1 C10 C9 178.9(4) .
C6 C9 C10 N1 -0.4(6) .
C10 N1 C11 C16 -126.1(4) .
C8 N1 C11 C16 53.6(5) .
C10 N1 C11 C12 54.0(5) .
C8 N1 C11 C12 -126.3(4) .
C16 C11 C12 C13 0.2(6) .
N1 C11 C12 C13 -179.8(3) .
C11 C12 C13 C14 0.3(6) .
C12 C13 C14 C15 -0.7(6) .
C12 C13 C14 C17 178.2(3) .
C13 C14 C15 C16 0.7(6) .
C17 C14 C15 C16 -178.2(3) .
C14 C15 C16 C11 -0.2(6) .
C12 C11 C16 C15 -0.3(6) .
N1 C11 C16 C15 179.8(3) .
Zn1 O1 C17 O2 -73.0(5) .
Zn1 O1 C17 C14 106.1(3) .
C13 C14 C17 O2 -4.4(5) .
C15 C14 C17 O2 174.4(4) .
C13 C14 C17 O1 176.4(3) .
C15 C14 C17 O1 -4.7(5) .
C23 C18 C19 C20 0.2(6) .
C24 C18 C19 C20 -178.6(3) .
C18 C19 C20 C21 -0.6(6) .
C18 C19 C20 C25 177.8(3) .
C19 C20 C21 C22 0.6(6) .
C25 C20 C21 C22 -177.6(4) .
C20 C21 C22 C23 -0.2(6) .
C20 C21 C22 C26 176.4(4) .
C19 C18 C23 C22 0.3(6) .
C24 C18 C23 C22 179.0(4) .
C21 C22 C23 C18 -0.2(6) .
C26 C22 C23 C18 -176.7(4) .
Zn1 O3 C24 O4 -2.9(5) .
Zn1 O3 C24 C18 177.7(2) .
C19 C18 C24 O4 -14.8(5) .
C23 C18 C24 O4 166.5(4) .
C19 C18 C24 O3 164.7(3) .
C23 C18 C24 O3 -14.1(6) .
Zn1 O6 C25 O5 9.4(6) 1_455
Zn1 O6 C25 C20 -171.3(3) 1_455
C21 C20 C25 O5 178.3(4) .
C19 C20 C25 O5 0.0(6) .
C21 C20 C25 O6 -1.0(6) .
C19 C20 C25 O6 -179.4(4) .
C23 C22 C26 O7 171.2(4) .
C21 C22 C26 O7 -5.3(7) .
C23 C22 C26 O8 -4.9(6) .
C21 C22 C26 O8 178.6(4) .
