#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240519.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_7240519
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
'Alcaide, María M.'
'López-Serrano, Joaquín'
_publ_section_title
;
 From cyclic amines and acetonitrile to amidine zinc(ii) complexes
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              18200
_journal_page_last               18221
_journal_paper_doi               10.1039/D0RA03192E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C27 H26 N4 O4 Zn, C2 H3 N'
_chemical_formula_sum            'C29 H29 N5 O4 Zn'
_chemical_formula_weight         576.94
_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
_audit_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.850(3)
_cell_angle_beta                 101.862(2)
_cell_angle_gamma                101.479(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6353(2)
_cell_length_b                   15.1456(4)
_cell_length_c                   15.5015(4)
_cell_measurement_reflns_used    12031
_cell_measurement_temperature    125.00(10)
_cell_measurement_theta_max      30.1070
_cell_measurement_theta_min      3.1970
_cell_volume                     1565.17(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      125.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  56.00   1.00    5.50    --  -14.36  37.00-180.00   93
  2  ω    -74.00 -48.00   1.00    5.50    --  -14.36 128.00 147.50   26
  3  ω    -16.00  92.00   1.00    5.50    --   14.52  77.00  60.00  108
  4  ω     35.00 103.00   1.00    5.50    --   14.52 178.00 -30.00   68
  5  ω      6.00  91.00   1.00    5.50    --   14.52  37.00-150.00   85
  6  ω    -15.00  86.00   1.00    5.50    --   14.52  57.00 -60.00  101
  7  ω    -54.00  44.00   1.00    5.50    --   14.52 -57.00 -60.00   98
  8  ω     17.00  92.00   1.00    5.50    --   14.52-154.00 128.96   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0738943000
_diffrn_orient_matrix_UB_12      -0.0204074000
_diffrn_orient_matrix_UB_13      -0.0087097000
_diffrn_orient_matrix_UB_21      -0.0620004000
_diffrn_orient_matrix_UB_22      -0.0482811000
_diffrn_orient_matrix_UB_23      -0.0166397000
_diffrn_orient_matrix_UB_31      -0.0241223000
_diffrn_orient_matrix_UB_32      -0.0028107000
_diffrn_orient_matrix_UB_33      -0.0478007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26129
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+0.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6496
_reflns_number_total             7177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03192e3.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240517--7240533.cif.
;
_cod_original_cell_volume        1565.17(8)
_cod_database_code               7240519
_shelx_shelxl_version_number     2018/3
_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_max   0.853
_shelx_estimated_absorpt_t_min   0.734
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 0.51429(2) 0.69069(2) 0.35715(2) 0.02174(7) Uani 1 1 d . . . . .
O11 O 0.24936(15) 0.63462(9) 0.35324(9) 0.0272(3) Uani 1 1 d . . . . .
O12 O -0.02056(17) 0.66733(11) 0.36107(10) 0.0344(3) Uani 1 1 d . . . . .
O21 O 0.71546(16) 0.78929(9) 0.47812(9) 0.0265(3) Uani 1 1 d . . . . .
O22 O 0.92325(18) 0.80585(10) 0.61153(10) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.39399(18) 0.80939(11) 0.35449(10) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.61067(17) 0.59298(10) 0.41433(10) 0.0203(3) Uani 1 1 d . . . . .
N31 N 0.6323(2) 0.63095(19) 0.08833(12) 0.0560(6) Uani 1 1 d . . . . .
N32 N 0.6087(2) 0.65546(11) 0.24280(11) 0.0257(3) Uani 1 1 d . . . . .
C11 C 0.2308(2) 0.79472(13) 0.37150(12) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.1403(2) 0.86855(14) 0.39655(12) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.026663 0.855545 0.409619 0.033 Uiso 1 1 calc R . . . .
C13 C 0.2227(2) 0.95958(14) 0.40125(13) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.166249 1.009627 0.418367 0.034 Uiso 1 1 calc R . . . .
C14 C 0.3943(2) 0.97732(13) 0.37996(12) 0.0250(3) Uani 1 1 d . . . . .
C15 C 0.4870(2) 1.06894(14) 0.38123(13) 0.0303(4) Uani 1 1 d . . . . .
H15 H 0.433402 1.120379 0.395404 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6542(3) 1.08215(14) 0.36183(14) 0.0330(4) Uani 1 1 d . . . . .
H16 H 0.714091 1.142690 0.363263 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7372(2) 1.00456(14) 0.33954(14) 0.0307(4) Uani 1 1 d . . . . .
H17 H 0.851134 1.014478 0.326331 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6513(2) 0.91503(13) 0.33722(13) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.706947 0.864416 0.322547 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4785(2) 0.89959(13) 0.35710(12) 0.0227(3) Uani 1 1 d . . . . .
C21 C 0.7486(2) 0.64370(12) 0.49607(12) 0.0217(3) Uani 1 1 d . . . . .
C22 C 0.8407(2) 0.59860(14) 0.54880(13) 0.0264(3) Uani 1 1 d . . . . .
H22 H 0.936869 0.636919 0.606398 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7870(2) 0.49810(14) 0.51429(13) 0.0280(4) Uani 1 1 d . . . . .
H23 H 0.845293 0.467087 0.548584 0.034 Uiso 1 1 calc R . . . .
C24 C 0.6425(2) 0.44132(13) 0.42621(12) 0.0253(3) Uani 1 1 d . . . . .
C25 C 0.5799(3) 0.33649(14) 0.38475(15) 0.0341(4) Uani 1 1 d . . . . .
H25 H 0.635490 0.302376 0.416128 0.041 Uiso 1 1 calc R . . . .
C26 C 0.4398(3) 0.28516(15) 0.29978(15) 0.0387(4) Uani 1 1 d . . . . .
H26 H 0.401141 0.216350 0.273149 0.046 Uiso 1 1 calc R . . . .
C27 C 0.3524(3) 0.33577(15) 0.25166(14) 0.0344(4) Uani 1 1 d . . . . .
H27 H 0.255765 0.299989 0.193816 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4087(2) 0.43727(13) 0.28951(12) 0.0268(3) Uani 1 1 d . . . . .
H28 H 0.350513 0.470026 0.257349 0.032 Uiso 1 1 calc R . . . .
C29 C 0.5550(2) 0.49179(12) 0.37719(12) 0.0216(3) Uani 1 1 d . . . . .
C31 C 0.8378(3) 0.6565(2) 0.11743(16) 0.0472(6) Uani 1 1 d . . . . .
H31A H 0.876705 0.612643 0.067192 0.057 Uiso 1 1 calc R . . . .
H31B H 0.882468 0.648011 0.176387 0.057 Uiso 1 1 calc R . . . .
C32 C 0.9210(4) 0.7614(2) 0.13388(18) 0.0584(7) Uani 1 1 d . . . . .
H32A H 1.056426 0.776874 0.150640 0.070 Uiso 1 1 calc R . . . .
H32B H 0.890340 0.805345 0.187684 0.070 Uiso 1 1 calc R . . . .
C33 C 0.8468(5) 0.7783(3) 0.0433(2) 0.0814(10) Uani 1 1 d . . . . .
H33A H 0.890104 0.848222 0.057989 0.098 Uiso 1 1 calc R . . . .
H33B H 0.895085 0.742818 -0.007471 0.098 Uiso 1 1 calc R . . . .
C34 C 0.6328(6) 0.7425(4) 0.0081(2) 0.1026(16) Uani 1 1 d . . . . .
H34A H 0.584733 0.785681 0.054030 0.123 Uiso 1 1 calc R . . . .
H34B H 0.588579 0.745698 -0.053691 0.123 Uiso 1 1 calc R . . . .
C35 C 0.5607(4) 0.6400(4) -0.00271(18) 0.0897(14) Uani 1 1 d . . . . .
H35A H 0.424799 0.620452 -0.021899 0.108 Uiso 1 1 calc R . . . .
H35B H 0.598322 0.595796 -0.053290 0.108 Uiso 1 1 calc R . . . .
C36 C 0.5376(3) 0.64132(17) 0.15429(14) 0.0372(4) Uani 1 1 d . . . . .
C37 C 0.3328(3) 0.6338(2) 0.12147(16) 0.0607(8) Uani 1 1 d . . . . .
H37A H 0.278328 0.633942 0.172068 0.091 Uiso 1 1 calc GR . . . .
H37B H 0.269050 0.573518 0.064615 0.091 Uiso 1 1 calc GR . . . .
H37C H 0.320789 0.689235 0.106856 0.091 Uiso 1 1 calc GR . . . .
C210 C 0.8032(2) 0.75580(13) 0.53248(13) 0.0256(3) Uani 1 1 d . . . . .
C110 C 0.1444(2) 0.69108(14) 0.36180(12) 0.0247(3) Uani 1 1 d . . . . .
C41 C 0.0673(3) 0.5750(2) 0.84291(15) 0.0457(5) Uani 1 1 d . . . . .
C42 C 0.1474(3) 0.5722(2) 0.76552(16) 0.0528(6) Uani 1 1 d . . . . .
H42A H 0.096705 0.507360 0.713505 0.079 Uiso 1 1 calc GR . . . .
H42B H 0.281084 0.587365 0.789257 0.079 Uiso 1 1 calc GR . . . .
H42C H 0.117748 0.620076 0.742422 0.079 Uiso 1 1 calc GR . . . .
N4 N 0.0039(3) 0.5764(2) 0.90273(17) 0.0792(8) Uani 1 1 d . . . . .
H32 H 0.720(3) 0.6600(16) 0.2586(15) 0.032(6) Uiso 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
_geom_angle_publ_flag
O11 Zn1 N1 78.18(5) . . ?
O11 Zn1 N2 91.90(5) . . ?
O21 Zn1 O11 123.60(5) . . ?
O21 Zn1 N1 88.57(5) . . ?
O21 Zn1 N2 79.71(5) . . ?
N2 Zn1 N1 157.06(5) . . ?
N32 Zn1 O11 124.51(6) . . ?
N32 Zn1 O21 111.89(6) . . ?
N32 Zn1 N1 104.75(6) . . ?
N32 Zn1 N2 97.93(5) . . ?
C110 O11 Zn1 117.87(11) . . ?
C210 O21 Zn1 117.38(11) . . ?
C11 N1 Zn1 110.46(11) . . ?
C11 N1 C19 119.06(14) . . ?
C19 N1 Zn1 129.04(10) . . ?
C21 N2 Zn1 110.66(11) . . ?
C21 N2 C29 119.32(14) . . ?
C29 N2 Zn1 129.97(11) . . ?
C31 N31 C35 110.73(19) . . ?
C36 N31 C31 121.41(17) . . ?
C36 N31 C35 122.06(19) . . ?
Zn1 N32 H32 111.1(15) . . ?
C36 N32 Zn1 132.72(13) . . ?
C36 N32 H32 115.3(15) . . ?
N1 C11 C12 123.46(16) . . ?
N1 C11 C110 115.01(14) . . ?
C12 C11 C110 121.54(14) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.69(15) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.67(15) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 123.20(16) . . ?
C13 C14 C19 118.19(16) . . ?
C15 C14 C19 118.61(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.46(16) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.54(17) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.60(16) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.92(16) . . ?
C19 C18 H18 120.0 . . ?
N1 C19 C14 120.87(14) . . ?
N1 C19 C18 119.27(15) . . ?
C18 C19 C14 119.86(15) . . ?
N2 C21 C22 123.00(16) . . ?
N2 C21 C210 116.25(14) . . ?
C22 C21 C210 120.74(15) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.04(16) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.59(15) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 123.13(16) . . ?
C23 C24 C29 118.32(16) . . ?
C25 C24 C29 118.56(17) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.86(17) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.33(18) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.60(18) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.89(16) . . ?
C29 C28 H28 120.1 . . ?
N2 C29 C24 120.71(15) . . ?
N2 C29 C28 119.53(14) . . ?
C28 C29 C24 119.76(16) . . ?
N31 C31 H31A 109.7 . . ?
N31 C31 H31B 109.7 . . ?
N31 C31 C32 110.0(2) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.0(3) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.5(2) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.3(3) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
N31 C35 C34 111.1(3) . . ?
N31 C35 H35A 109.4 . . ?
N31 C35 H35B 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N31 C36 C37 117.69(17) . . ?
N32 C36 N31 124.73(17) . . ?
N32 C36 C37 117.56(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O21 C210 C21 115.94(15) . . ?
O22 C210 O21 125.89(17) . . ?
O22 C210 C21 118.15(15) . . ?
O11 C110 C11 116.34(13) . . ?
O12 C110 O11 125.28(16) . . ?
O12 C110 C11 118.37(15) . . ?
N4 C41 C42 179.4(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 2.0114(11) . ?
Zn1 O21 2.0038(12) . ?
Zn1 N1 2.1844(13) . ?
Zn1 N2 2.1486(13) . ?
Zn1 N32 1.9877(14) . ?
O11 C110 1.275(2) . ?
O12 C110 1.2358(19) . ?
O21 C210 1.274(2) . ?
O22 C210 1.232(2) . ?
N1 C11 1.318(2) . ?
N1 C19 1.372(2) . ?
N2 C21 1.320(2) . ?
N2 C29 1.369(2) . ?
N31 C31 1.469(3) . ?
N31 C35 1.470(3) . ?
N31 C36 1.352(2) . ?
N32 C36 1.289(2) . ?
N32 H32 0.82(2) . ?
C11 C12 1.410(2) . ?
C11 C110 1.517(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.414(2) . ?
C14 C15 1.418(3) . ?
C14 C19 1.422(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.414(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.410(2) . ?
C21 C22 1.408(2) . ?
C21 C210 1.521(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.410(3) . ?
C24 C25 1.417(3) . ?
C24 C29 1.420(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.358(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.412(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.409(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.495(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.531(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.527(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.475(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.509(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C42 1.446(3) . ?
C41 N4 1.127(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
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
_geom_hbond_publ_flag
N32 H32 O12 0.82(2) 2.23(2) 2.9728(19) 152.4(19) 1_655 yes
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
_geom_torsion_publ_flag
Zn1 O11 C110 O12 -179.78(14) . . . . ?
Zn1 O11 C110 C11 1.55(19) . . . . ?
Zn1 O21 C210 O22 -175.93(14) . . . . ?
Zn1 O21 C210 C21 2.40(18) . . . . ?
Zn1 N1 C11 C12 164.75(13) . . . . ?
Zn1 N1 C11 C110 -15.49(17) . . . . ?
Zn1 N1 C19 C14 -163.47(12) . . . . ?
Zn1 N1 C19 C18 16.2(2) . . . . ?
Zn1 N2 C21 C22 -179.02(12) . . . . ?
Zn1 N2 C21 C210 1.88(16) . . . . ?
Zn1 N2 C29 C24 178.08(10) . . . . ?
Zn1 N2 C29 C28 -2.2(2) . . . . ?
Zn1 N32 C36 N31 170.33(18) . . . . ?
Zn1 N32 C36 C37 -10.9(3) . . . . ?
N1 C11 C12 C13 1.7(3) . . . . ?
N1 C11 C110 O11 10.4(2) . . . . ?
N1 C11 C110 O12 -168.40(15) . . . . ?
N2 C21 C22 C23 0.4(2) . . . . ?
N2 C21 C210 O21 -2.9(2) . . . . ?
N2 C21 C210 O22 175.54(15) . . . . ?
N31 C31 C32 C33 -56.9(2) . . . . ?
C11 N1 C19 C14 1.4(2) . . . . ?
C11 N1 C19 C18 -178.85(15) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C11 C110 O11 -169.87(15) . . . . ?
C12 C11 C110 O12 11.4(2) . . . . ?
C12 C13 C14 C15 178.68(16) . . . . ?
C12 C13 C14 C19 -1.9(2) . . . . ?
C13 C14 C15 C16 178.74(17) . . . . ?
C13 C14 C19 N1 0.9(2) . . . . ?
C13 C14 C19 C18 -178.82(15) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C14 C19 N1 -179.71(15) . . . . ?
C15 C14 C19 C18 0.6(2) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 N1 179.99(16) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C19 N1 C11 C12 -2.8(2) . . . . ?
C19 N1 C11 C110 176.97(14) . . . . ?
C19 C14 C15 C16 -0.6(3) . . . . ?
C21 N2 C29 C24 0.8(2) . . . . ?
C21 N2 C29 C28 -179.49(14) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C22 C21 C210 O21 177.95(14) . . . . ?
C22 C21 C210 O22 -3.6(2) . . . . ?
C22 C23 C24 C25 179.22(16) . . . . ?
C22 C23 C24 C29 -1.2(2) . . . . ?
C23 C24 C25 C26 179.85(17) . . . . ?
C23 C24 C29 N2 0.4(2) . . . . ?
C23 C24 C29 C28 -179.33(14) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C24 C29 N2 -179.96(14) . . . . ?
C25 C24 C29 C28 0.3(2) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 N2 179.86(15) . . . . ?
C27 C28 C29 C24 -0.4(2) . . . . ?
C29 N2 C21 C22 -1.2(2) . . . . ?
C29 N2 C21 C210 179.69(13) . . . . ?
C29 C24 C25 C26 0.3(3) . . . . ?
C31 N31 C35 C34 -61.2(3) . . . . ?
C31 N31 C36 N32 -13.6(4) . . . . ?
C31 N31 C36 C37 167.6(2) . . . . ?
C31 C32 C33 C34 52.2(4) . . . . ?
C32 C33 C34 C35 -51.7(4) . . . . ?
C33 C34 C35 N31 56.2(3) . . . . ?
C35 N31 C31 C32 61.2(3) . . . . ?
C35 N31 C36 N32 -164.3(3) . . . . ?
C35 N31 C36 C37 17.0(4) . . . . ?
C36 N31 C31 C32 -92.4(3) . . . . ?
C36 N31 C35 C34 92.2(3) . . . . ?
C210 C21 C22 C23 179.50(14) . . . . ?
C110 C11 C12 C13 -178.04(15) . . . . ?
