#------------------------------------------------------------------------------
#$Date: 2022-06-30 12:34:45 +0300 (Thu, 30 Jun 2022) $
#$Revision: 276448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105593.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_8105593
loop_
_publ_author_name
'Wei-Dong, Yin'
'Yu-Ying, He'
'Jia, Shen'
'Gui-Lian, Li'
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of
 catena-poly[bis(4-((pyridin-4-ylmethyl)amino)benzoato-κ3
 N:O,O′)zinc(II) -- 1,2-di(pyridin-4-yl)ethene -- water (1/1/1),
 C38H34N6O5Zn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              211
_journal_page_last               213
_journal_paper_doi               10.1515/ncrs-2018-0217
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C26 H22 N4 O4 Zn, H2 O, C12 H10 N2'
_chemical_formula_sum            'C38 H34 N6 O5 Zn'
_chemical_formula_weight         720.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                102.770(4)
_cell_angle_beta                 90.522(3)
_cell_angle_gamma                100.879(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1991(4)
_cell_length_b                   9.7349(4)
_cell_length_c                   19.5840(8)
_cell_measurement_reflns_used    5333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7800
_cell_measurement_theta_min      3.9710
_cell_volume                     1677.31(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -2.00  82.00   1.00   15.78    --   14.49  57.00   0.00   84
  2  ω     19.00  47.00   1.00   15.78    --  -13.48  19.00-150.00   28
  3  ω     12.00  51.00   1.00   15.78    --  -13.48  77.00-150.00   39
  4  ω    -34.00  -7.00   1.00   15.78    --  -13.48  19.00-150.00   27
  5  ω    -40.00 -14.00   1.00   15.78    --  -13.48  77.00-150.00   26
  6  ω    -81.00  13.00   1.00   15.78    --  -13.48 -77.00  90.00   94
  7  ω     -5.00  21.00   1.00   15.78    --  -13.48 -99.00 -30.00   26
  8  ω     46.00  83.00   1.00   15.78    --   14.49-178.00 -30.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239475000
_diffrn_orient_matrix_UB_12      0.0476533000
_diffrn_orient_matrix_UB_13      0.0327829000
_diffrn_orient_matrix_UB_21      -0.0515250000
_diffrn_orient_matrix_UB_22      -0.0434129000
_diffrn_orient_matrix_UB_23      0.0169724000
_diffrn_orient_matrix_UB_31      0.0543502000
_diffrn_orient_matrix_UB_32      -0.0405960000
_diffrn_orient_matrix_UB_33      0.0045010000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12357
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.497
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.204
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0405
_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)+(0.0321P)²+0.9780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5277
_reflns_number_total             6193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0217_suppl.cif
_cod_data_source_block           lgz-6
_cod_database_code               8105593
_chemical_oxdiff_usercomment     'c h n o ZN'
_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.
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 H5WA(H5WB)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
 C36(H36), C37(H37), C38(H38)
;
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 -0.17712(3) 0.07147(3) 0.73004(2) 0.03449(10) Uani 1 1 d . . . . .
O1 O -0.1922(2) 0.18933(19) 0.82359(9) 0.0441(4) Uani 1 1 d . . . . .
O2 O -0.3381(2) -0.01192(19) 0.83358(9) 0.0470(5) Uani 1 1 d . . . . .
O3 O -0.0786(2) 0.22544(18) 0.68634(9) 0.0435(5) Uani 1 1 d . . . . .
O4 O -0.0670(3) 0.0564(2) 0.59304(11) 0.0675(7) Uani 1 1 d . . . . .
N1 N 0.6398(2) 0.9691(2) 0.66817(10) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.2749(3) 0.6025(3) 0.49033(12) 0.0518(7) Uani 1 1 d . . . . .
H2 H 0.309(4) 0.568(3) 0.4533(17) 0.062 Uiso 1 1 d R . . . .
N3 N -0.2828(2) 0.3496(2) 1.15167(11) 0.0359(5) Uani 1 1 d . . . . .
H3 H -0.223(3) 0.426(3) 1.1641(14) 0.043 Uiso 1 1 d R . . . .
N4 N 0.0295(2) 0.0545(2) 1.25593(11) 0.0363(5) Uani 1 1 d . . . . .
C1 C -0.0395(3) 0.1829(3) 0.62339(13) 0.0373(6) Uani 1 1 d . . . . .
C2 C 0.0433(3) 0.2950(3) 0.58968(12) 0.0325(5) Uani 1 1 d . . . . .
C3 C 0.1003(3) 0.2554(3) 0.52445(13) 0.0380(6) Uani 1 1 d . . . . .
H3A H 0.0870 0.1587 0.5023 0.046 Uiso 1 1 calc R . . . .
C4 C 0.1759(3) 0.3570(3) 0.49214(13) 0.0417(6) Uani 1 1 d . . . . .
H4 H 0.2135 0.3277 0.4485 0.050 Uiso 1 1 calc R . . . .
C5 C 0.1976(3) 0.5037(3) 0.52362(13) 0.0380(6) Uani 1 1 d . . . . .
C6 C 0.1399(3) 0.5438(3) 0.58939(13) 0.0370(6) Uani 1 1 d . . . . .
H6 H 0.1525 0.6404 0.6118 0.044 Uiso 1 1 calc R . . . .
C7 C 0.0643(3) 0.4402(3) 0.62107(13) 0.0344(6) Uani 1 1 d . . . . .
H7 H 0.0265 0.4685 0.6647 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2883(3) 0.7548(3) 0.51334(15) 0.0507(8) Uani 1 1 d . . . . .
H8A H 0.1950 0.7742 0.5319 0.061 Uiso 1 1 calc R . . . .
H8B H 0.3043 0.7971 0.4729 0.061 Uiso 1 1 calc R . . . .
C9 C 0.4111(3) 0.8285(3) 0.56832(13) 0.0361(6) Uani 1 1 d . . . . .
C10 C 0.4487(3) 0.9769(3) 0.58681(14) 0.0429(7) Uani 1 1 d . . . . .
H10 H 0.3968 1.0319 0.5663 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5633(3) 1.0427(3) 0.63559(14) 0.0411(6) Uani 1 1 d . . . . .
H11 H 0.5888 1.1424 0.6465 0.049 Uiso 1 1 calc R . . . .
C12 C 0.6002(3) 0.8262(3) 0.65138(14) 0.0391(6) Uani 1 1 d . . . . .
H12 H 0.6504 0.7735 0.6743 0.047 Uiso 1 1 calc R . . . .
C13 C 0.4898(3) 0.7533(3) 0.60222(14) 0.0403(6) Uani 1 1 d . . . . .
H13 H 0.4678 0.6534 0.5916 0.048 Uiso 1 1 calc R . . . .
C14 C -0.2702(3) 0.1110(3) 0.86053(13) 0.0353(6) Uani 1 1 d . . . . .
C15 C -0.2711(2) 0.1742(2) 0.93656(12) 0.0293(5) Uani 1 1 d . . . . .
C16 C -0.3263(3) 0.0883(3) 0.98189(13) 0.0323(5) Uani 1 1 d . . . . .
H16 H -0.3640 -0.0087 0.9636 0.039 Uiso 1 1 calc R . . . .
C17 C -0.3272(3) 0.1421(2) 1.05301(12) 0.0319(5) Uani 1 1 d . . . . .
H17 H -0.3631 0.0809 1.0820 0.038 Uiso 1 1 calc R . . . .
C18 C -0.2745(2) 0.2879(2) 1.08183(12) 0.0294(5) Uani 1 1 d . . . . .
C19 C -0.2153(3) 0.3750(3) 1.03648(13) 0.0331(5) Uani 1 1 d . . . . .
H19 H -0.1770 0.4719 1.0547 0.040 Uiso 1 1 calc R . . . .
C20 C -0.2130(3) 0.3196(3) 0.96603(13) 0.0336(6) Uani 1 1 d . . . . .
H20 H -0.1723 0.3793 0.9372 0.040 Uiso 1 1 calc R . . . .
C21 C -0.3145(3) 0.2655(3) 1.20396(13) 0.0384(6) Uani 1 1 d . . . . .
H21A H -0.4033 0.1932 1.1881 0.046 Uiso 1 1 calc R . . . .
H21B H -0.3360 0.3282 1.2469 0.046 Uiso 1 1 calc R . . . .
C22 C -0.1927(3) 0.1911(3) 1.22061(12) 0.0337(6) Uani 1 1 d . . . . .
C23 C -0.2181(3) 0.0951(3) 1.26363(15) 0.0486(7) Uani 1 1 d . . . . .
H23 H -0.3114 0.0733 1.2809 0.058 Uiso 1 1 calc R . . . .
C24 C -0.1063(3) 0.0321(3) 1.28081(15) 0.0490(7) Uani 1 1 d . . . . .
H24 H -0.1253 -0.0294 1.3113 0.059 Uiso 1 1 calc R . . . .
C25 C 0.0535(3) 0.1459(3) 1.21336(14) 0.0410(6) Uani 1 1 d . . . . .
H25 H 0.1462 0.1623 1.1948 0.049 Uiso 1 1 calc R . . . .
C26 C -0.0523(3) 0.2166(3) 1.19584(14) 0.0411(6) Uani 1 1 d . . . . .
H26 H -0.0294 0.2816 1.1673 0.049 Uiso 1 1 calc R . . . .
O5W O 0.0306(3) 0.4159(3) 0.80740(13) 0.0738(7) Uani 1 1 d . . . . .
H5WA H 0.0244 0.3710 0.7656 0.111 Uiso 1 1 d . . . . .
H5WB H -0.0293 0.3718 0.8317 0.111 Uiso 1 1 d G . . . .
N5 N 0.4194(3) 0.5580(3) 0.34869(12) 0.0506(6) Uani 1 1 d . . . . .
N6 N 0.8093(3) 0.7576(3) -0.06939(13) 0.0537(6) Uani 1 1 d . . . . .
C27 C 0.3256(3) 0.5369(3) 0.29362(17) 0.0546(8) Uani 1 1 d . . . . .
H27 H 0.2269 0.4973 0.2981 0.066 Uiso 1 1 calc R . . . .
C28 C 0.3639(3) 0.5694(3) 0.23089(15) 0.0513(7) Uani 1 1 d . . . . .
H28 H 0.2923 0.5518 0.1946 0.062 Uiso 1 1 calc R . . . .
C29 C 0.5083(3) 0.6282(3) 0.22158(14) 0.0439(7) Uani 1 1 d . . . . .
C30 C 0.6085(3) 0.6494(3) 0.27810(16) 0.0491(7) Uani 1 1 d . . . . .
H30 H 0.7081 0.6872 0.2745 0.059 Uiso 1 1 calc R . . . .
C31 C 0.5602(3) 0.6142(3) 0.33969(15) 0.0499(7) Uani 1 1 d . . . . .
H31 H 0.6294 0.6304 0.3770 0.060 Uiso 1 1 calc R . . . .
C32 C 0.5457(4) 0.6596(3) 0.15236(17) 0.0554(8) Uani 1 1 d . . . . .
H32 H 0.4694 0.6336 0.1178 0.066 Uiso 1 1 calc R . . . .
C33 C 0.6721(4) 0.7187(3) 0.13538(17) 0.0536(8) Uani 1 1 d . . . . .
H33 H 0.7464 0.7528 0.1709 0.064 Uiso 1 1 calc R . . . .
C34 C 0.7115(3) 0.7380(3) 0.06425(14) 0.0419(6) Uani 1 1 d . . . . .
C35 C 0.8561(3) 0.7970(3) 0.05428(17) 0.0524(8) Uani 1 1 d . . . . .
H35 H 0.9245 0.8319 0.0923 0.063 Uiso 1 1 calc R . . . .
C36 C 0.8985(3) 0.8039(3) -0.01241(18) 0.0560(8) Uani 1 1 d . . . . .
H36 H 0.9968 0.8438 -0.0176 0.067 Uiso 1 1 calc R . . . .
C37 C 0.6687(3) 0.7053(3) -0.05925(16) 0.0492(7) Uani 1 1 d . . . . .
H37 H 0.6019 0.6757 -0.0980 0.059 Uiso 1 1 calc R . . . .
C38 C 0.6161(3) 0.6922(3) 0.00501(15) 0.0442(7) Uani 1 1 d . . . . .
H38 H 0.5169 0.6529 0.0087 0.053 Uiso 1 1 calc R . . . .
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
O1 Zn1 O3 98.02(7) . .
O1 Zn1 N1 121.26(8) . 1_445
O1 Zn1 N4 104.64(8) . 2_557
O3 Zn1 N1 106.45(8) . 1_445
O3 Zn1 N4 109.31(8) . 2_557
N1 Zn1 N4 115.46(8) 1_445 2_557
C14 O1 Zn1 109.03(16) . .
C1 O3 Zn1 115.03(16) . .
C11 N1 Zn1 120.39(16) . 1_665
C12 N1 Zn1 122.05(16) . 1_665
C12 N1 C11 117.1(2) . .
C5 N2 H2 115(2) . .
C5 N2 C8 124.5(3) . .
C8 N2 H2 120(2) . .
C18 N3 H3 112(2) . .
C18 N3 C21 122.5(2) . .
C21 N3 H3 116.0(19) . .
C24 N4 Zn1 120.26(17) . 2_557
C25 N4 Zn1 122.33(18) . 2_557
C25 N4 C24 116.6(2) . .
O3 C1 C2 116.9(2) . .
O4 C1 O3 121.7(2) . .
O4 C1 C2 121.4(2) . .
C3 C2 C1 120.0(2) . .
C7 C2 C1 122.0(2) . .
C7 C2 C3 118.0(2) . .
C2 C3 H3A 119.5 . .
C4 C3 C2 121.0(2) . .
C4 C3 H3A 119.5 . .
C3 C4 H4 119.4 . .
C3 C4 C5 121.3(2) . .
C5 C4 H4 119.4 . .
N2 C5 C4 119.9(2) . .
N2 C5 C6 122.3(2) . .
C6 C5 C4 117.8(2) . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.1(2) . .
C7 C6 H6 120.0 . .
C2 C7 H7 119.1 . .
C6 C7 C2 121.9(2) . .
C6 C7 H7 119.1 . .
N2 C8 H8A 108.4 . .
N2 C8 H8B 108.4 . .
N2 C8 C9 115.3(2) . .
H8A C8 H8B 107.5 . .
C9 C8 H8A 108.4 . .
C9 C8 H8B 108.4 . .
C10 C9 C8 120.3(2) . .
C13 C9 C8 122.5(2) . .
C13 C9 C10 117.2(2) . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.8(2) . .
C11 C10 H10 120.1 . .
N1 C11 C10 122.8(2) . .
N1 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
N1 C12 H12 118.3 . .
N1 C12 C13 123.4(2) . .
C13 C12 H12 118.3 . .
C9 C13 H13 120.1 . .
C12 C13 C9 119.7(2) . .
C12 C13 H13 120.1 . .
O1 C14 C15 116.7(2) . .
O2 C14 O1 121.3(2) . .
O2 C14 C15 122.0(2) . .
C16 C15 C14 120.1(2) . .
C16 C15 C20 117.4(2) . .
C20 C15 C14 122.4(2) . .
C15 C16 H16 118.9 . .
C17 C16 C15 122.1(2) . .
C17 C16 H16 118.9 . .
C16 C17 H17 119.8 . .
C16 C17 C18 120.3(2) . .
C18 C17 H17 119.8 . .
N3 C18 C17 122.9(2) . .
N3 C18 C19 119.2(2) . .
C17 C18 C19 117.9(2) . .
C18 C19 H19 119.4 . .
C20 C19 C18 121.1(2) . .
C20 C19 H19 119.4 . .
C15 C20 H20 119.4 . .
C19 C20 C15 121.1(2) . .
C19 C20 H20 119.4 . .
N3 C21 H21A 108.4 . .
N3 C21 H21B 108.4 . .
N3 C21 C22 115.7(2) . .
H21A C21 H21B 107.4 . .
C22 C21 H21A 108.4 . .
C22 C21 H21B 108.4 . .
C23 C22 C21 120.2(2) . .
C23 C22 C26 116.8(2) . .
C26 C22 C21 123.0(2) . .
C22 C23 H23 119.9 . .
C24 C23 C22 120.1(3) . .
C24 C23 H23 119.9 . .
N4 C24 C23 123.3(2) . .
N4 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
N4 C25 H25 118.5 . .
N4 C25 C26 123.1(2) . .
C26 C25 H25 118.5 . .
C22 C26 H26 120.0 . .
C25 C26 C22 120.0(2) . .
C25 C26 H26 120.0 . .
H5WA O5W H5WB 111.2 . .
C27 N5 C31 115.6(2) . .
C36 N6 C37 115.7(3) . .
N5 C27 H27 117.7 . .
N5 C27 C28 124.7(3) . .
C28 C27 H27 117.7 . .
C27 C28 H28 120.0 . .
C27 C28 C29 120.0(3) . .
C29 C28 H28 120.0 . .
C28 C29 C30 116.3(3) . .
C28 C29 C32 118.3(3) . .
C30 C29 C32 125.3(3) . .
C29 C30 H30 120.0 . .
C31 C30 C29 119.9(3) . .
C31 C30 H30 120.0 . .
N5 C31 C30 123.6(3) . .
N5 C31 H31 118.2 . .
C30 C31 H31 118.2 . .
C29 C32 H32 116.6 . .
C33 C32 C29 126.7(3) . .
C33 C32 H32 116.6 . .
C32 C33 H33 116.9 . .
C32 C33 C34 126.1(3) . .
C34 C33 H33 116.9 . .
C35 C34 C33 118.5(3) . .
C35 C34 C38 116.4(3) . .
C38 C34 C33 124.9(3) . .
C34 C35 H35 120.2 . .
C36 C35 C34 119.6(3) . .
C36 C35 H35 120.2 . .
N6 C36 C35 124.5(3) . .
N6 C36 H36 117.8 . .
C35 C36 H36 117.8 . .
N6 C37 H37 118.0 . .
N6 C37 C38 124.1(3) . .
C38 C37 H37 118.0 . .
C34 C38 H38 120.2 . .
C37 C38 C34 119.7(3) . .
C37 C38 H38 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9564(18) .
Zn1 O3 1.9669(17) .
Zn1 N1 2.0235(19) 1_445
Zn1 N4 2.048(2) 2_557
O1 C14 1.291(3) .
O2 C14 1.238(3) .
O3 C1 1.288(3) .
O4 C1 1.220(3) .
N1 Zn1 2.0235(19) 1_665
N1 C11 1.341(3) .
N1 C12 1.334(3) .
N2 H2 0.82(3) .
N2 C5 1.372(3) .
N2 C8 1.432(4) .
N3 H3 0.82(3) .
N3 C18 1.376(3) .
N3 C21 1.445(3) .
N4 Zn1 2.048(2) 2_557
N4 C24 1.342(3) .
N4 C25 1.339(3) .
C1 C2 1.491(3) .
C2 C3 1.388(3) .
C2 C7 1.387(3) .
C3 H3A 0.9300 .
C3 C4 1.374(3) .
C4 H4 0.9300 .
C4 C5 1.401(4) .
C5 C6 1.401(4) .
C6 H6 0.9300 .
C6 C7 1.380(3) .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.510(3) .
C9 C10 1.384(4) .
C9 C13 1.381(3) .
C10 H10 0.9300 .
C10 C11 1.375(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.368(3) .
C13 H13 0.9300 .
C14 C15 1.481(3) .
C15 C16 1.386(3) .
C15 C20 1.403(3) .
C16 H16 0.9300 .
C16 C17 1.376(3) .
C17 H17 0.9300 .
C17 C18 1.397(3) .
C18 C19 1.404(3) .
C19 H19 0.9300 .
C19 C20 1.368(3) .
C20 H20 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.513(3) .
C22 C23 1.381(3) .
C22 C26 1.381(3) .
C23 H23 0.9300 .
C23 C24 1.368(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.375(4) .
C26 H26 0.9300 .
O5W H5WA 0.83(4) .
O5W H5WB 0.8478 .
N5 C27 1.330(4) .
N5 C31 1.337(4) .
N6 C36 1.321(4) .
N6 C37 1.331(4) .
C27 H27 0.9300 .
C27 C28 1.368(4) .
C28 H28 0.9300 .
C28 C29 1.374(4) .
C29 C30 1.388(4) .
C29 C32 1.484(4) .
C30 H30 0.9300 .
C30 C31 1.380(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C32 C33 1.277(4) .
C33 H33 0.9300 .
C33 C34 1.485(4) .
C34 C35 1.379(4) .
C34 C38 1.386(4) .
C35 H35 0.9300 .
C35 C36 1.379(4) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C37 C38 1.376(4) .
C38 H38 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
N2 H2 N5 0.82(3) 2.29(3) 3.066(3) 159(3) .
N3 H3 O5W 0.82(3) 2.10(3) 2.898(3) 165(3) 2_567
O5W H5WA O3 0.83(4) 1.95(4) 2.716(3) 152(4) .
O5W H5WB O1 0.85 2.07 2.789(3) 142.0 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zn1 O1 C14 O2 -9.3(3) . . . .
Zn1 O1 C14 C15 169.21(16) . . . .
Zn1 O3 C1 O4 2.4(3) . . . .
Zn1 O3 C1 C2 -176.58(16) . . . .
Zn1 N1 C11 C10 172.3(2) 1_665 . . .
Zn1 N1 C12 C13 -170.6(2) 1_665 . . .
Zn1 N4 C24 C23 -168.8(2) 2_557 . . .
Zn1 N4 C25 C26 170.8(2) 2_557 . . .
O1 C14 C15 C16 -167.0(2) . . . .
O1 C14 C15 C20 11.0(3) . . . .
O2 C14 C15 C16 11.5(4) . . . .
O2 C14 C15 C20 -170.5(2) . . . .
O3 C1 C2 C3 174.3(2) . . . .
O3 C1 C2 C7 -6.6(4) . . . .
O4 C1 C2 C3 -4.7(4) . . . .
O4 C1 C2 C7 174.4(3) . . . .
N1 C12 C13 C9 -1.4(4) . . . .
N2 C5 C6 C7 -179.2(2) . . . .
N2 C8 C9 C10 170.3(3) . . . .
N2 C8 C9 C13 -9.8(4) . . . .
N3 C18 C19 C20 -176.1(2) . . . .
N3 C21 C22 C23 -172.5(2) . . . .
N3 C21 C22 C26 9.0(4) . . . .
N4 C25 C26 C22 -2.2(4) . . . .
C1 C2 C3 C4 179.5(2) . . . .
C1 C2 C7 C6 -179.4(2) . . . .
C2 C3 C4 C5 -0.3(4) . . . .
C3 C2 C7 C6 -0.2(4) . . . .
C3 C4 C5 N2 179.4(2) . . . .
C3 C4 C5 C6 0.2(4) . . . .
C4 C5 C6 C7 -0.1(4) . . . .
C5 N2 C8 C9 84.9(3) . . . .
C5 C6 C7 C2 0.1(4) . . . .
C7 C2 C3 C4 0.3(4) . . . .
C8 N2 C5 C4 172.0(2) . . . .
C8 N2 C5 C6 -8.8(4) . . . .
C8 C9 C10 C11 -178.3(3) . . . .
C8 C9 C13 C12 179.8(3) . . . .
C9 C10 C11 N1 -1.7(4) . . . .
C10 C9 C13 C12 -0.4(4) . . . .
C11 N1 C12 C13 1.6(4) . . . .
C12 N1 C11 C10 0.0(4) . . . .
C13 C9 C10 C11 1.8(4) . . . .
C14 C15 C16 C17 179.0(2) . . . .
C14 C15 C20 C19 -180.0(2) . . . .
C15 C16 C17 C18 1.5(4) . . . .
C16 C15 C20 C19 -2.0(3) . . . .
C16 C17 C18 N3 175.0(2) . . . .
C16 C17 C18 C19 -2.8(3) . . . .
C17 C18 C19 C20 1.8(3) . . . .
C18 N3 C21 C22 70.3(3) . . . .
C18 C19 C20 C15 0.6(4) . . . .
C20 C15 C16 C17 1.0(3) . . . .
C21 N3 C18 C17 14.7(4) . . . .
C21 N3 C18 C19 -167.6(2) . . . .
C21 C22 C23 C24 -177.5(3) . . . .
C21 C22 C26 C25 179.6(2) . . . .
C22 C23 C24 N4 -2.4(5) . . . .
C23 C22 C26 C25 1.0(4) . . . .
C24 N4 C25 C26 1.0(4) . . . .
C25 N4 C24 C23 1.3(4) . . . .
C26 C22 C23 C24 1.1(4) . . . .
N5 C27 C28 C29 0.0(5) . . . .
N6 C37 C38 C34 1.4(4) . . . .
C27 N5 C31 C30 0.1(4) . . . .
C27 C28 C29 C30 0.8(4) . . . .
C27 C28 C29 C32 179.0(3) . . . .
C28 C29 C30 C31 -1.2(4) . . . .
C28 C29 C32 C33 177.2(3) . . . .
C29 C30 C31 N5 0.7(5) . . . .
C29 C32 C33 C34 174.3(3) . . . .
C30 C29 C32 C33 -4.8(5) . . . .
C31 N5 C27 C28 -0.5(5) . . . .
C32 C29 C30 C31 -179.2(3) . . . .
C32 C33 C34 C35 -176.4(3) . . . .
C32 C33 C34 C38 -1.0(5) . . . .
C33 C34 C35 C36 174.1(3) . . . .
C33 C34 C38 C37 -174.5(3) . . . .
C34 C35 C36 N6 0.3(5) . . . .
C35 C34 C38 C37 1.0(4) . . . .
C36 N6 C37 C38 -2.8(4) . . . .
C37 N6 C36 C35 2.0(5) . . . .
C38 C34 C35 C36 -1.7(4) . . . .
