#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240526.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_7240526
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         'C30 H18 N3 O6 Zn, C2 H3 N, C4 H10 N O'
_chemical_formula_sum            'C36 H31 N5 O7 Zn'
_chemical_formula_weight         711.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 93.157(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0755(4)
_cell_length_b                   12.9618(5)
_cell_length_c                   20.0571(7)
_cell_measurement_reflns_used    6176
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.7480
_cell_measurement_theta_min      3.4100
_cell_volume                     3394.2(2)
_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      150.00(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    -15.00  11.00   1.00  100.00    --  -14.21 -99.00-150.00   26
  2  ω    -22.00  95.00   1.00  100.00    --   14.36  19.00 -90.00  117
  3  ω    -29.00  30.00   1.00  100.00    --   14.36 -77.00 120.00   59
;
_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      0.0242670000
_diffrn_orient_matrix_UB_12      0.0489050000
_diffrn_orient_matrix_UB_13      -0.0008562000
_diffrn_orient_matrix_UB_21      0.0338265000
_diffrn_orient_matrix_UB_22      -0.0191322000
_diffrn_orient_matrix_UB_23      -0.0235532000
_diffrn_orient_matrix_UB_31      -0.0348969000
_diffrn_orient_matrix_UB_32      0.0154258000
_diffrn_orient_matrix_UB_33      -0.0264325000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16839
_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         27.500
_diffrn_reflns_theta_min         2.472
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92428
_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            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0404P)²+1.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5844
_reflns_number_total             7775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03192e3.cif
_cod_data_source_block           13
_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_database_code               7240526
_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   0.926
_shelx_estimated_absorpt_t_min   0.772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.27122(2) 0.31242(2) 0.53113(2) 0.03652(9) Uani 1 1 d . . . . .
O11 O 0.15668(11) 0.24690(12) 0.47595(7) 0.0399(4) Uani 1 1 d . . . . .
O12 O 0.12174(13) 0.14872(16) 0.38649(9) 0.0603(5) Uani 1 1 d . . . . .
O21 O 0.37150(12) 0.37208(13) 0.60106(9) 0.0501(4) Uani 1 1 d . . . . .
O22 O 0.46240(13) 0.35383(18) 0.69714(9) 0.0681(6) Uani 1 1 d . . . . .
O31 O 0.32176(12) 0.41505(12) 0.46026(8) 0.0496(4) Uani 1 1 d . . . . .
O32 O 0.30479(12) 0.57298(12) 0.41813(8) 0.0456(4) Uani 1 1 d . . . . .
N1 N 0.35538(13) 0.19338(13) 0.47705(8) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.26584(13) 0.19940(15) 0.62328(8) 0.0396(4) Uani 1 1 d . . . . .
N3 N 0.17236(12) 0.44857(13) 0.54388(8) 0.0336(4) Uani 1 1 d . . . . .
N5 N 0.6975(2) 0.1296(2) 0.71416(13) 0.0842(8) Uani 1 1 d . . . . .
C11 C 0.29162(16) 0.14765(17) 0.43323(10) 0.0355(5) Uani 1 1 d . . . . .
C12 C 0.32197(19) 0.07047(18) 0.38918(11) 0.0433(5) Uani 1 1 d . . . . .
H12 H 0.274196 0.039416 0.359529 0.052 Uiso 1 1 calc R . . . .
C13 C 0.42187(19) 0.04192(18) 0.39051(11) 0.0462(6) Uani 1 1 d . . . . .
H13 H 0.443034 -0.009186 0.361785 0.055 Uiso 1 1 calc R . . . .
C14 C 0.49330(17) 0.08974(17) 0.43539(11) 0.0395(5) Uani 1 1 d . . . . .
C15 C 0.59922(19) 0.0656(2) 0.43914(12) 0.0501(6) Uani 1 1 d . . . . .
H15 H 0.623865 0.015335 0.411115 0.060 Uiso 1 1 calc R . . . .
C16 C 0.66509(18) 0.1148(2) 0.48296(13) 0.0519(6) Uani 1 1 d . . . . .
H16 H 0.734289 0.097797 0.484799 0.062 Uiso 1 1 calc R . . . .
C17 C 0.62947(18) 0.19135(19) 0.52569(12) 0.0466(6) Uani 1 1 d . . . . .
H17 H 0.675240 0.225106 0.555378 0.056 Uiso 1 1 calc R . . . .
C18 C 0.52799(16) 0.21615(18) 0.52368(11) 0.0403(5) Uani 1 1 d . . . . .
H18 H 0.505034 0.266644 0.552215 0.048 Uiso 1 1 calc R . . . .
C19 C 0.45755(16) 0.16619(16) 0.47889(10) 0.0335(5) Uani 1 1 d . . . . .
C21 C 0.34319(16) 0.2230(2) 0.66605(11) 0.0456(6) Uani 1 1 d . . . . .
C22 C 0.3773(2) 0.1591(3) 0.71967(12) 0.0623(8) Uani 1 1 d . . . . .
H22 H 0.431663 0.179161 0.748633 0.075 Uiso 1 1 calc R . . . .
C23 C 0.3292(2) 0.0677(3) 0.72809(12) 0.0664(9) Uani 1 1 d . . . . .
H23 H 0.351366 0.024035 0.762737 0.080 Uiso 1 1 calc R . . . .
C24 C 0.24581(18) 0.0385(2) 0.68466(11) 0.0518(7) Uani 1 1 d . . . . .
C25 C 0.1927(2) -0.0553(2) 0.69038(14) 0.0643(8) Uani 1 1 d . . . . .
H25 H 0.214063 -0.102109 0.723415 0.077 Uiso 1 1 calc R . . . .
C26 C 0.1111(2) -0.0785(2) 0.64873(14) 0.0623(7) Uani 1 1 d . . . . .
H26 H 0.076505 -0.140566 0.653429 0.075 Uiso 1 1 calc R . . . .
C27 C 0.0787(2) -0.0086(2) 0.59830(12) 0.0547(7) Uani 1 1 d . . . . .
H27 H 0.022169 -0.024702 0.570078 0.066 Uiso 1 1 calc R . . . .
C28 C 0.12893(17) 0.0824(2) 0.59007(11) 0.0459(6) Uani 1 1 d . . . . .
H28 H 0.106535 0.127570 0.556325 0.055 Uiso 1 1 calc R . . . .
C29 C 0.21489(16) 0.1082(2) 0.63266(10) 0.0410(5) Uani 1 1 d . . . . .
C31 C 0.19403(15) 0.52389(16) 0.50263(10) 0.0325(4) Uani 1 1 d . . . . .
C32 C 0.14295(15) 0.61900(17) 0.50019(11) 0.0369(5) Uani 1 1 d . . . . .
H32 H 0.161265 0.669670 0.470264 0.044 Uiso 1 1 calc R . . . .
C33 C 0.06618(16) 0.63654(17) 0.54208(11) 0.0383(5) Uani 1 1 d . . . . .
H33 H 0.031421 0.699163 0.541002 0.046 Uiso 1 1 calc R . . . .
C34 C 0.04015(14) 0.55827(17) 0.58714(10) 0.0334(5) Uani 1 1 d . . . . .
C35 C -0.03948(15) 0.56986(18) 0.63201(11) 0.0390(5) Uani 1 1 d . . . . .
H35 H -0.075973 0.631383 0.632857 0.047 Uiso 1 1 calc R . . . .
C36 C -0.06254(17) 0.4919(2) 0.67352(11) 0.0453(6) Uani 1 1 d . . . . .
H36 H -0.114992 0.500129 0.702563 0.054 Uiso 1 1 calc R . . . .
C37 C -0.00756(18) 0.3985(2) 0.67300(12) 0.0503(6) Uani 1 1 d . . . . .
H37 H -0.023886 0.345608 0.701913 0.060 Uiso 1 1 calc R . . . .
C38 C 0.06959(17) 0.38455(19) 0.63044(11) 0.0435(5) Uani 1 1 d . . . . .
H38 H 0.105247 0.322467 0.630546 0.052 Uiso 1 1 calc R . . . .
C39 C 0.09504(15) 0.46402(16) 0.58652(10) 0.0333(4) Uani 1 1 d . . . . .
C51 C 0.6999(2) 0.2160(2) 0.72183(12) 0.0535(7) Uani 1 1 d . . . . .
C52 C 0.7038(2) 0.3251(2) 0.73253(14) 0.0603(7) Uani 1 1 d . . . . .
H52A H 0.650079 0.345071 0.760600 0.090 Uiso 1 1 calc GR . . . .
H52B H 0.695131 0.360066 0.690417 0.090 Uiso 1 1 calc GR . . . .
H52C H 0.768924 0.343280 0.753764 0.090 Uiso 1 1 calc GR . . . .
C110 C 0.18030(17) 0.18317(18) 0.43119(11) 0.0402(5) Uani 1 1 d . . . . .
C210 C 0.39717(18) 0.3237(2) 0.65477(13) 0.0517(7) Uani 1 1 d . . . . .
C310 C 0.28007(16) 0.50301(17) 0.45620(11) 0.0370(5) Uani 1 1 d . . . . .
O4 O 0.4317(3) 0.6915(2) 0.71322(19) 0.1413(13) Uani 1 1 d . . . . .
N4 N 0.53004(18) 0.5392(3) 0.63967(13) 0.0893(10) Uani 1 1 d . . . . .
H4A H 0.574682 0.520298 0.610039 0.107 Uiso 1 1 calc R . . . .
H4B H 0.502321 0.482188 0.655579 0.107 Uiso 1 1 calc R . . . .
C41 C 0.4509(4) 0.6004(4) 0.60662(17) 0.1054(16) Uani 1 1 d . . . . .
H41A H 0.414268 0.559476 0.572544 0.126 Uiso 1 1 calc R . . . .
H41B H 0.481003 0.659176 0.585129 0.126 Uiso 1 1 calc R . . . .
C42 C 0.3785(3) 0.6367(3) 0.6565(3) 0.1083(14) Uani 1 1 d . . . . .
H42A H 0.328471 0.682570 0.634725 0.130 Uiso 1 1 calc R . . . .
H42B H 0.342013 0.577852 0.673377 0.130 Uiso 1 1 calc R . . . .
C43 C 0.5092(3) 0.6274(2) 0.74313(14) 0.0730(9) Uani 1 1 d . . . . .
H43A H 0.477760 0.566901 0.761747 0.088 Uiso 1 1 calc R . . . .
H43B H 0.544681 0.664553 0.779472 0.088 Uiso 1 1 calc R . . . .
C44 C 0.5846(2) 0.5943(3) 0.69457(15) 0.0714(9) Uani 1 1 d . . . . .
H44A H 0.619320 0.654019 0.677463 0.086 Uiso 1 1 calc R . . . .
H44B H 0.635533 0.549443 0.716397 0.086 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
_geom_angle_publ_flag
O11 Zn1 O21 169.56(7) . . ?
O11 Zn1 O31 98.61(7) . . ?
O11 Zn1 N1 79.07(6) . . ?
O11 Zn1 N2 96.65(6) . . ?
O11 Zn1 N3 88.75(6) . . ?
O21 Zn1 O31 90.64(7) . . ?
O21 Zn1 N1 106.62(6) . . ?
O21 Zn1 N2 74.95(7) . . ?
O21 Zn1 N3 88.59(6) . . ?
O31 Zn1 N1 85.74(6) . . ?
O31 Zn1 N2 162.76(7) . . ?
O31 Zn1 N3 77.20(6) . . ?
N1 Zn1 N2 89.32(6) . . ?
N3 Zn1 N1 157.34(6) . . ?
N3 Zn1 N2 111.20(6) . . ?
C110 O11 Zn1 117.57(14) . . ?
C210 O21 Zn1 121.90(17) . . ?
C310 O31 Zn1 117.93(14) . . ?
C11 N1 Zn1 109.08(13) . . ?
C11 N1 C19 118.60(18) . . ?
C19 N1 Zn1 132.18(14) . . ?
C21 N2 Zn1 108.00(16) . . ?
C21 N2 C29 117.9(2) . . ?
C29 N2 Zn1 132.51(14) . . ?
C31 N3 Zn1 111.76(13) . . ?
C31 N3 C39 118.21(18) . . ?
C39 N3 Zn1 130.03(14) . . ?
N1 C11 C12 123.3(2) . . ?
N1 C11 C110 116.72(19) . . ?
C12 C11 C110 120.0(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 123.3(2) . . ?
C13 C14 C19 118.2(2) . . ?
C19 C14 C15 118.4(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
N1 C19 C14 120.9(2) . . ?
N1 C19 C18 119.85(18) . . ?
C18 C19 C14 119.22(19) . . ?
N2 C21 C22 123.8(3) . . ?
N2 C21 C210 116.7(2) . . ?
C22 C21 C210 119.5(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C29 117.5(3) . . ?
C25 C24 C23 123.4(2) . . ?
C25 C24 C29 119.2(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
N2 C29 C24 121.8(2) . . ?
N2 C29 C28 119.7(2) . . ?
C28 C29 C24 118.5(2) . . ?
N3 C31 C32 123.63(19) . . ?
N3 C31 C310 116.28(18) . . ?
C32 C31 C310 120.09(19) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.1(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 122.7(2) . . ?
C33 C34 C39 118.25(18) . . ?
C39 C34 C35 119.1(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
N3 C39 C34 121.42(19) . . ?
N3 C39 C38 119.37(19) . . ?
C38 C39 C34 119.21(19) . . ?
N5 C51 C52 179.1(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O11 C110 C11 116.50(19) . . ?
O12 C110 O11 125.8(2) . . ?
O12 C110 C11 117.7(2) . . ?
O21 C210 C21 116.7(2) . . ?
O22 C210 O21 124.4(3) . . ?
O22 C210 C21 118.9(3) . . ?
O31 C310 C31 116.81(19) . . ?
O32 C310 O31 125.0(2) . . ?
O32 C310 C31 118.22(19) . . ?
C43 O4 C42 109.8(3) . . ?
H4A N4 H4B 107.8 . . ?
C41 N4 H4A 109.0 . . ?
C41 N4 H4B 109.0 . . ?
C41 N4 C44 112.8(3) . . ?
C44 N4 H4A 109.0 . . ?
C44 N4 H4B 109.0 . . ?
N4 C41 H41A 109.8 . . ?
N4 C41 H41B 109.8 . . ?
N4 C41 C42 109.4(3) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
O4 C42 C41 112.2(3) . . ?
O4 C42 H42A 109.2 . . ?
O4 C42 H42B 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O4 C43 H43A 109.2 . . ?
O4 C43 H43B 109.2 . . ?
O4 C43 C44 112.1(3) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
N4 C44 C43 108.7(2) . . ?
N4 C44 H44A 110.0 . . ?
N4 C44 H44B 110.0 . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.3 . . ?
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 2.0016(15) . ?
Zn1 O21 2.0204(16) . ?
Zn1 O31 2.0809(16) . ?
Zn1 N1 2.2135(17) . ?
Zn1 N2 2.3625(19) . ?
Zn1 N3 2.2108(17) . ?
O11 C110 1.271(3) . ?
O12 C110 1.231(3) . ?
O21 C210 1.276(3) . ?
O22 C210 1.234(3) . ?
O31 C310 1.265(3) . ?
O32 C310 1.240(3) . ?
N1 C11 1.318(3) . ?
N1 C19 1.380(3) . ?
N2 C21 1.325(3) . ?
N2 C29 1.374(3) . ?
N3 C31 1.321(3) . ?
N3 C39 1.374(2) . ?
N5 C51 1.131(4) . ?
C11 C12 1.406(3) . ?
C11 C110 1.525(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(3) . ?
C14 C15 1.418(3) . ?
C14 C19 1.417(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.355(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.407(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.408(3) . ?
C21 C22 1.410(4) . ?
C21 C210 1.507(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.356(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(4) . ?
C24 C25 1.408(4) . ?
C24 C29 1.422(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.414(3) . ?
C31 C32 1.402(3) . ?
C31 C310 1.524(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.363(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.413(3) . ?
C34 C35 1.421(3) . ?
C34 C39 1.417(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.354(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.409(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.407(3) . ?
C51 C52 1.430(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O4 C42 1.482(5) . ?
O4 C43 1.417(4) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C41 1.437(5) . ?
N4 C44 1.464(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.491(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.487(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
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
N4 H4A O31 0.89 2.18 2.924(3) 141.4 3_666 yes
N4 H4A O32 0.89 2.09 2.898(3) 150.7 3_666 yes
N4 H4B O21 0.89 2.44 3.068(3) 127.9 . yes
N4 H4B O22 0.89 1.95 2.828(4) 171.2 . 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 -167.82(19) . . . . ?
Zn1 O11 C110 C11 11.5(2) . . . . ?
Zn1 O21 C210 O22 175.55(17) . . . . ?
Zn1 O21 C210 C21 -4.4(3) . . . . ?
Zn1 O31 C310 O32 177.30(17) . . . . ?
Zn1 O31 C310 C31 -1.8(2) . . . . ?
Zn1 N1 C11 C12 177.82(17) . . . . ?
Zn1 N1 C11 C110 -1.5(2) . . . . ?
Zn1 N1 C19 C14 -176.07(14) . . . . ?
Zn1 N1 C19 C18 2.8(3) . . . . ?
Zn1 N2 C21 C22 -166.08(19) . . . . ?
Zn1 N2 C21 C210 13.0(2) . . . . ?
Zn1 N2 C29 C24 161.03(16) . . . . ?
Zn1 N2 C29 C28 -19.3(3) . . . . ?
Zn1 N3 C31 C32 -179.99(15) . . . . ?
Zn1 N3 C31 C310 -0.2(2) . . . . ?
Zn1 N3 C39 C34 179.85(13) . . . . ?
Zn1 N3 C39 C38 -0.3(3) . . . . ?
N1 C11 C12 C13 -1.1(3) . . . . ?
N1 C11 C110 O11 -6.3(3) . . . . ?
N1 C11 C110 O12 173.2(2) . . . . ?
N2 C21 C22 C23 0.5(4) . . . . ?
N2 C21 C210 O21 -7.5(3) . . . . ?
N2 C21 C210 O22 172.5(2) . . . . ?
N3 C31 C32 C33 -0.2(3) . . . . ?
N3 C31 C310 O31 1.3(3) . . . . ?
N3 C31 C310 O32 -177.86(18) . . . . ?
C11 N1 C19 C14 -0.9(3) . . . . ?
C11 N1 C19 C18 177.94(19) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C11 C110 O11 174.4(2) . . . . ?
C12 C11 C110 O12 -6.2(3) . . . . ?
C12 C13 C14 C15 -178.9(2) . . . . ?
C12 C13 C14 C19 0.9(3) . . . . ?
C13 C14 C15 C16 179.4(2) . . . . ?
C13 C14 C19 N1 -0.3(3) . . . . ?
C13 C14 C19 C18 -179.2(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C14 C19 N1 179.46(19) . . . . ?
C15 C14 C19 C18 0.6(3) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 N1 -179.2(2) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C19 N1 C11 C12 1.6(3) . . . . ?
C19 N1 C11 C110 -177.69(18) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
C21 N2 C29 C24 -2.6(3) . . . . ?
C21 N2 C29 C28 177.07(19) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C21 C210 O21 171.6(2) . . . . ?
C22 C21 C210 O22 -8.4(3) . . . . ?
C22 C23 C24 C25 179.8(3) . . . . ?
C22 C23 C24 C29 -0.2(4) . . . . ?
C23 C24 C25 C26 178.0(3) . . . . ?
C23 C24 C29 N2 2.1(3) . . . . ?
C23 C24 C29 C28 -177.6(2) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C24 C29 N2 -177.9(2) . . . . ?
C25 C24 C29 C28 2.4(3) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C27 C28 C29 N2 179.0(2) . . . . ?
C27 C28 C29 C24 -1.3(3) . . . . ?
C29 N2 C21 C22 1.3(3) . . . . ?
C29 N2 C21 C210 -179.63(18) . . . . ?
C29 C24 C25 C26 -2.1(4) . . . . ?
C31 N3 C39 C34 -0.6(3) . . . . ?
C31 N3 C39 C38 179.26(18) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C31 C310 O31 -178.88(19) . . . . ?
C32 C31 C310 O32 1.9(3) . . . . ?
C32 C33 C34 C35 -179.38(19) . . . . ?
C32 C33 C34 C39 -0.4(3) . . . . ?
C33 C34 C35 C36 179.0(2) . . . . ?
C33 C34 C39 N3 0.6(3) . . . . ?
C33 C34 C39 C38 -179.26(19) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C35 C34 C39 N3 179.65(18) . . . . ?
C35 C34 C39 C38 -0.2(3) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C38 C39 N3 -179.7(2) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?
C39 N3 C31 C32 0.4(3) . . . . ?
C39 N3 C31 C310 -179.81(16) . . . . ?
C39 C34 C35 C36 0.0(3) . . . . ?
C110 C11 C12 C13 178.2(2) . . . . ?
C210 C21 C22 C23 -178.5(2) . . . . ?
C310 C31 C32 C33 -179.96(18) . . . . ?
O4 C43 C44 N4 -58.4(4) . . . . ?
N4 C41 C42 O4 54.2(4) . . . . ?
C41 N4 C44 C43 57.6(4) . . . . ?
C42 O4 C43 C44 57.5(4) . . . . ?
C43 O4 C42 C41 -55.4(5) . . . . ?
C44 N4 C41 C42 -56.0(4) . . . . ?
