#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240524.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_7240524
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, C5 H12 N, C2 H3 N'
_chemical_formula_sum            'C37 H33 N5 O6 Zn'
_chemical_formula_weight         709.05
_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   mixed
_audit_creation_date             2019-12-05
_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                 93.1260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1291(2)
_cell_length_b                   13.1804(2)
_cell_length_c                   19.8037(3)
_cell_measurement_reflns_used    6687
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.1390
_cell_measurement_theta_min      3.8970
_cell_volume                     3421.87(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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  31.00   1.00    2.75    --  -41.76  37.00 -60.00   96
  2  ω   -104.00 -17.00   1.00    2.75    --  -41.76 -37.00 120.00   87
  3  ω     12.00  39.00   1.00    2.75    --   41.76 -99.00-180.00   27
  4  ω     58.00  94.00   1.00    2.75    --   41.76-125.00 -90.00   36
  5  ω     83.00 108.00   1.00   11.00    --  109.50 -94.00 -30.00   25
  6  ω     85.00 111.00   1.00   11.00    --  109.50  61.00-120.00   26
  7  ω     29.00  78.00   1.00   11.00    --  109.50 -15.00-180.00   49
  8  ω     45.00 124.00   1.00   11.00    --  109.50 -30.00  60.00   79
  9  ω    136.00 169.00   1.00   11.00    --  109.50  61.00-120.00   33
 10  ω     37.00 107.00   1.00   11.00    --  109.50 -45.00-120.00   70
 11  ω     49.00 141.00   1.00   11.00    --  109.50 -77.00-120.00   92
 12  ω    100.00 173.00   1.00   11.00    --  109.50  45.00   0.00   73
 13  ω     82.00 146.00   1.00   11.00    --  109.50 -15.00-180.00   64
 14  ω     35.00  74.00   1.00   11.00    --  109.50 -94.00  30.00   39
;
_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      -0.1140934000
_diffrn_orient_matrix_UB_12      -0.0252391000
_diffrn_orient_matrix_UB_13      0.0039544000
_diffrn_orient_matrix_UB_21      -0.0167523000
_diffrn_orient_matrix_UB_22      0.0195865000
_diffrn_orient_matrix_UB_23      -0.0764606000
_diffrn_orient_matrix_UB_31      0.0226158000
_diffrn_orient_matrix_UB_32      -0.1124794000
_diffrn_orient_matrix_UB_33      -0.0142711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16434
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.257
_diffrn_reflns_theta_min         3.943
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64795
_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    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0351
_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)+(0.0503P)²+0.8152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5830
_reflns_number_total             6980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03192e3.cif
_cod_data_source_block           3
_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               7240524
_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   0.869
_shelx_estimated_absorpt_t_min   0.761
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 0.26665(2) 0.30966(2) 0.53130(2) 0.03227(8) Uani 1 1 d . . . . .
O11 O 0.15243(9) 0.24484(10) 0.47598(7) 0.0375(3) Uani 1 1 d . . . . .
O12 O 0.11796(12) 0.15084(15) 0.38450(9) 0.0578(4) Uani 1 1 d . . . . .
O21 O 0.36555(10) 0.36573(10) 0.60337(7) 0.0393(3) Uani 1 1 d . . . . .
O22 O 0.45689(11) 0.34621(13) 0.69969(7) 0.0466(3) Uani 1 1 d . . . . .
O31 O 0.31752(10) 0.41099(10) 0.46032(7) 0.0394(3) Uani 1 1 d . . . . .
O32 O 0.30856(11) 0.56915(11) 0.42207(7) 0.0415(3) Uani 1 1 d . . . . .
N1 N 0.35097(11) 0.19279(11) 0.47660(7) 0.0315(3) Uani 1 1 d . . . . .
N2 N 0.26178(11) 0.19440(12) 0.62464(8) 0.0331(3) Uani 1 1 d . . . . .
N3 N 0.16876(11) 0.44515(11) 0.54470(7) 0.0309(3) Uani 1 1 d . . . . .
N4 N 0.53015(13) 0.52465(14) 0.64203(9) 0.0419(4) Uani 1 1 d . . . . .
N5 N 0.7002(2) 0.12866(19) 0.71440(13) 0.0745(7) Uani 1 1 d . . . . .
C11 C 0.28688(14) 0.14722(14) 0.43271(9) 0.0341(4) Uani 1 1 d . . . . .
C12 C 0.31648(17) 0.07034(15) 0.38847(10) 0.0424(4) Uani 1 1 d . . . . .
H12 H 0.268525 0.039459 0.358896 0.051 Uiso 1 1 calc R . . . .
C13 C 0.41614(18) 0.04180(16) 0.38955(10) 0.0465(5) Uani 1 1 d . . . . .
H13 H 0.436817 -0.009181 0.360858 0.056 Uiso 1 1 calc R . . . .
C14 C 0.48770(16) 0.08978(15) 0.43426(10) 0.0401(4) Uani 1 1 d . . . . .
C15 C 0.59307(18) 0.06589(18) 0.43759(11) 0.0506(5) Uani 1 1 d . . . . .
H15 H 0.617107 0.015508 0.409686 0.061 Uiso 1 1 calc R . . . .
C16 C 0.65954(17) 0.11566(19) 0.48103(13) 0.0534(6) Uani 1 1 d . . . . .
H16 H 0.728530 0.099303 0.482396 0.064 Uiso 1 1 calc R . . . .
C17 C 0.62442(16) 0.19208(17) 0.52412(12) 0.0461(5) Uani 1 1 d . . . . .
H17 H 0.670477 0.225893 0.553521 0.055 Uiso 1 1 calc R . . . .
C18 C 0.52332(15) 0.21653(15) 0.52284(10) 0.0390(4) Uani 1 1 d . . . . .
H18 H 0.500905 0.266600 0.551607 0.047 Uiso 1 1 calc R . . . .
C19 C 0.45238(14) 0.16633(14) 0.47812(9) 0.0339(4) Uani 1 1 d . . . . .
C21 C 0.33901(13) 0.21732(15) 0.66796(9) 0.0351(4) Uani 1 1 d . . . . .
C22 C 0.37399(16) 0.15420(18) 0.72178(10) 0.0451(5) Uani 1 1 d . . . . .
H22 H 0.427648 0.174477 0.751318 0.054 Uiso 1 1 calc R . . . .
C23 C 0.32736(16) 0.06249(18) 0.72965(11) 0.0464(5) Uani 1 1 d . . . . .
H23 H 0.350081 0.018933 0.764211 0.056 Uiso 1 1 calc R . . . .
C24 C 0.24497(15) 0.03432(16) 0.68530(10) 0.0409(4) Uani 1 1 d . . . . .
C25 C 0.19304(17) -0.05923(17) 0.69046(12) 0.0497(5) Uani 1 1 d . . . . .
H25 H 0.215025 -0.105756 0.723419 0.060 Uiso 1 1 calc R . . . .
C26 C 0.11123(18) -0.08210(18) 0.64781(12) 0.0520(5) Uani 1 1 d . . . . .
H26 H 0.077247 -0.143481 0.652098 0.062 Uiso 1 1 calc R . . . .
C27 C 0.07830(17) -0.01243(18) 0.59716(11) 0.0491(5) Uani 1 1 d . . . . .
H27 H 0.022265 -0.028244 0.568324 0.059 Uiso 1 1 calc R . . . .
C28 C 0.12750(16) 0.07807(16) 0.58979(10) 0.0421(4) Uani 1 1 d . . . . .
H28 H 0.104899 0.123068 0.556039 0.051 Uiso 1 1 calc R . . . .
C29 C 0.21265(14) 0.10337(15) 0.63336(9) 0.0358(4) Uani 1 1 d . . . . .
C31 C 0.19368(13) 0.52024(14) 0.50448(9) 0.0310(3) Uani 1 1 d . . . . .
C32 C 0.14530(13) 0.61552(14) 0.50292(10) 0.0352(4) Uani 1 1 d . . . . .
H32 H 0.165962 0.666054 0.473889 0.042 Uiso 1 1 calc R . . . .
C33 C 0.06765(14) 0.63286(14) 0.54458(10) 0.0358(4) Uani 1 1 d . . . . .
H33 H 0.034581 0.695270 0.544196 0.043 Uiso 1 1 calc R . . . .
C34 C 0.03826(13) 0.55483(14) 0.58819(9) 0.0324(3) Uani 1 1 d . . . . .
C35 C -0.04242(14) 0.56676(15) 0.63271(10) 0.0374(4) Uani 1 1 d . . . . .
H35 H -0.077228 0.628106 0.634123 0.045 Uiso 1 1 calc R . . . .
C36 C -0.06880(15) 0.48874(16) 0.67321(10) 0.0417(4) Uani 1 1 d . . . . .
H36 H -0.121513 0.497072 0.702237 0.050 Uiso 1 1 calc R . . . .
C37 C -0.01669(15) 0.39534(17) 0.67142(11) 0.0431(4) Uani 1 1 d . . . . .
H37 H -0.035784 0.342578 0.699234 0.052 Uiso 1 1 calc R . . . .
C38 C 0.06140(15) 0.38098(15) 0.62952(10) 0.0387(4) Uani 1 1 d . . . . .
H38 H 0.095140 0.318961 0.629004 0.046 Uiso 1 1 calc R . . . .
C39 C 0.09067(13) 0.46066(14) 0.58701(8) 0.0310(3) Uani 1 1 d . . . . .
C41 C 0.45668(18) 0.58444(18) 0.59904(11) 0.0486(5) Uani 1 1 d . . . . .
H41A H 0.425433 0.541245 0.564073 0.058 Uiso 1 1 calc R . . . .
H41B H 0.492247 0.638847 0.577232 0.058 Uiso 1 1 calc R . . . .
C42 C 0.37474(18) 0.62866(18) 0.64140(13) 0.0541(5) Uani 1 1 d . . . . .
H42A H 0.334549 0.574054 0.659190 0.065 Uiso 1 1 calc R . . . .
H42B H 0.329563 0.671043 0.613140 0.065 Uiso 1 1 calc R . . . .
C43 C 0.4214(2) 0.69169(18) 0.69990(15) 0.0604(6) Uani 1 1 d . . . . .
H43A H 0.453652 0.751637 0.682299 0.072 Uiso 1 1 calc R . . . .
H43B H 0.368161 0.713602 0.728685 0.072 Uiso 1 1 calc R . . . .
C44 C 0.4999(2) 0.62954(17) 0.74100(11) 0.0522(5) Uani 1 1 d . . . . .
H44A H 0.532538 0.671946 0.775888 0.063 Uiso 1 1 calc R . . . .
H44B H 0.465986 0.574229 0.763002 0.063 Uiso 1 1 calc R . . . .
C45 C 0.58009(17) 0.58692(17) 0.69682(12) 0.0486(5) Uani 1 1 d . . . . .
H45A H 0.617811 0.641974 0.677377 0.058 Uiso 1 1 calc R . . . .
H45B H 0.627759 0.545449 0.723873 0.058 Uiso 1 1 calc R . . . .
C51 C 0.70020(17) 0.21445(18) 0.72092(11) 0.0475(5) Uani 1 1 d . . . . .
C52 C 0.70078(19) 0.32259(18) 0.73014(13) 0.0536(5) Uani 1 1 d . . . . .
H52A H 0.643375 0.342157 0.755202 0.080 Uiso 1 1 calc GR . . . .
H52B H 0.696624 0.355382 0.686796 0.080 Uiso 1 1 calc GR . . . .
H52C H 0.762725 0.342472 0.754592 0.080 Uiso 1 1 calc GR . . . .
C110 C 0.17621(15) 0.18313(15) 0.43027(10) 0.0377(4) Uani 1 1 d . . . . .
C210 C 0.39142(14) 0.31746(15) 0.65677(9) 0.0355(4) Uani 1 1 d . . . . .
C310 C 0.27990(13) 0.49876(14) 0.45836(9) 0.0335(4) Uani 1 1 d . . . . .
H4A H 0.492(2) 0.466(2) 0.6628(14) 0.056(7) Uiso 1 1 d . . . . .
H4B H 0.577(2) 0.500(2) 0.6194(15) 0.062(8) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 168.18(6) . . ?
O11 Zn1 O31 99.40(6) . . ?
O11 Zn1 N1 79.33(6) . . ?
O11 Zn1 N2 95.79(5) . . ?
O11 Zn1 N3 89.28(5) . . ?
O21 Zn1 O31 91.43(6) . . ?
O21 Zn1 N1 106.34(6) . . ?
O21 Zn1 N2 74.31(6) . . ?
O21 Zn1 N3 88.58(5) . . ?
O31 Zn1 N1 85.90(5) . . ?
O31 Zn1 N2 162.46(6) . . ?
O31 Zn1 N3 76.92(5) . . ?
N1 Zn1 N2 88.36(5) . . ?
N1 Zn1 N3 157.58(5) . . ?
N3 Zn1 N2 112.14(5) . . ?
C110 O11 Zn1 117.28(12) . . ?
C210 O21 Zn1 122.73(12) . . ?
C310 O31 Zn1 118.20(11) . . ?
C11 N1 Zn1 108.70(12) . . ?
C11 N1 C19 118.72(16) . . ?
C19 N1 Zn1 132.46(13) . . ?
C21 N2 Zn1 107.63(12) . . ?
C21 N2 C29 117.63(16) . . ?
C29 N2 Zn1 132.95(13) . . ?
C31 N3 Zn1 111.43(11) . . ?
C31 N3 C39 118.23(15) . . ?
C39 N3 Zn1 130.34(12) . . ?
C41 N4 C45 112.00(18) . . ?
C41 N4 H4A 108.6(15) . . ?
C41 N4 H4B 112(2) . . ?
C45 N4 H4A 109.3(15) . . ?
C45 N4 H4B 108(2) . . ?
H4A N4 H4B 107(2) . . ?
N1 C11 C12 123.31(18) . . ?
N1 C11 C110 116.81(16) . . ?
C12 C11 C110 119.87(18) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.65(19) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 123.14(19) . . ?
C13 C14 C19 118.28(18) . . ?
C15 C14 C19 118.6(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.52(19) . . ?
C19 C18 H18 119.7 . . ?
N1 C19 C14 120.87(18) . . ?
N1 C19 C18 119.93(17) . . ?
C18 C19 C14 119.19(17) . . ?
N2 C21 C22 124.11(19) . . ?
N2 C21 C210 116.25(17) . . ?
C22 C21 C210 119.64(18) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.76(19) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 122.8(2) . . ?
C23 C24 C29 118.19(19) . . ?
C25 C24 C29 119.0(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
N2 C29 C24 121.69(18) . . ?
N2 C29 C28 119.26(18) . . ?
C28 C29 C24 119.05(18) . . ?
N3 C31 C32 123.70(16) . . ?
N3 C31 C310 116.07(16) . . ?
C32 C31 C310 120.23(16) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.17(17) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.09(17) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 122.45(17) . . ?
C33 C34 C39 118.58(16) . . ?
C39 C34 C35 118.97(17) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.25(18) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.38(17) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.15(19) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.76(18) . . ?
C39 C38 H38 120.1 . . ?
N3 C39 C34 121.22(16) . . ?
N3 C39 C38 119.28(16) . . ?
C38 C39 C34 119.50(16) . . ?
N4 C41 H41A 109.6 . . ?
N4 C41 H41B 109.6 . . ?
N4 C41 C42 110.27(18) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.2(2) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.24(19) . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.3(2) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
N4 C45 C44 109.54(18) . . ?
N4 C45 H45A 109.8 . . ?
N4 C45 H45B 109.8 . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
N5 C51 C52 179.2(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 116.56(17) . . ?
O12 C110 O11 125.49(19) . . ?
O12 C110 C11 117.95(18) . . ?
O21 C210 C21 117.29(16) . . ?
O22 C210 O21 124.49(19) . . ?
O22 C210 C21 118.21(18) . . ?
O31 C310 C31 117.20(16) . . ?
O32 C310 O31 124.97(16) . . ?
O32 C310 C31 117.83(17) . . ?
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 1.9999(13) . ?
Zn1 O21 2.0168(14) . ?
Zn1 O31 2.0756(13) . ?
Zn1 N1 2.2141(15) . ?
Zn1 N2 2.3962(15) . ?
Zn1 N3 2.2245(15) . ?
O11 C110 1.269(2) . ?
O12 C110 1.230(3) . ?
O21 C210 1.265(2) . ?
O22 C210 1.235(2) . ?
O31 C310 1.258(2) . ?
O32 C310 1.244(2) . ?
N1 C11 1.321(2) . ?
N1 C19 1.375(2) . ?
N2 C21 1.327(2) . ?
N2 C29 1.378(2) . ?
N3 C31 1.323(2) . ?
N3 C39 1.374(2) . ?
N4 C41 1.479(3) . ?
N4 C45 1.484(3) . ?
N4 H4A 1.02(3) . ?
N4 H4B 0.84(3) . ?
N5 C51 1.138(3) . ?
C11 C12 1.408(3) . ?
C11 C110 1.526(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(3) . ?
C14 C15 1.417(3) . ?
C14 C19 1.425(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.414(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.414(3) . ?
C21 C22 1.409(3) . ?
C21 C210 1.510(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.406(3) . ?
C24 C25 1.415(3) . ?
C24 C29 1.421(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.410(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.414(3) . ?
C31 C32 1.407(3) . ?
C31 C310 1.519(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.410(3) . ?
C34 C35 1.423(2) . ?
C34 C39 1.420(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.360(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.410(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.367(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.412(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.516(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.527(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.518(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.513(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C51 C52 1.437(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
N4 H4A O22 1.02(3) 1.81(3) 2.807(2) 165(2) . yes
N4 H4B O31 0.84(3) 2.46(3) 3.045(2) 127(2) 3_666 yes
N4 H4B O32 0.84(3) 1.98(3) 2.814(2) 172(3) 3_666 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 -166.34(17) . . . . ?
Zn1 O11 C110 C11 13.2(2) . . . . ?
Zn1 O21 C210 O22 174.75(14) . . . . ?
Zn1 O21 C210 C21 -4.5(2) . . . . ?
Zn1 O31 C310 O32 174.35(15) . . . . ?
Zn1 O31 C310 C31 -5.0(2) . . . . ?
Zn1 N1 C11 C12 178.48(15) . . . . ?
Zn1 N1 C11 C110 -0.28(18) . . . . ?
Zn1 N1 C19 C14 -176.79(12) . . . . ?
Zn1 N1 C19 C18 2.1(2) . . . . ?
Zn1 N2 C21 C22 -166.29(15) . . . . ?
Zn1 N2 C21 C210 13.05(18) . . . . ?
Zn1 N2 C29 C24 160.51(13) . . . . ?
Zn1 N2 C29 C28 -19.8(2) . . . . ?
Zn1 N3 C31 C32 -179.13(14) . . . . ?
Zn1 N3 C31 C310 0.81(18) . . . . ?
Zn1 N3 C39 C34 179.14(12) . . . . ?
Zn1 N3 C39 C38 -1.6(2) . . . . ?
N1 C11 C12 C13 -1.1(3) . . . . ?
N1 C11 C110 O11 -8.3(2) . . . . ?
N1 C11 C110 O12 171.34(18) . . . . ?
N2 C21 C22 C23 1.3(3) . . . . ?
N2 C21 C210 O21 -7.7(2) . . . . ?
N2 C21 C210 O22 173.00(16) . . . . ?
N3 C31 C32 C33 -0.4(3) . . . . ?
N3 C31 C310 O31 2.6(2) . . . . ?
N3 C31 C310 O32 -176.75(16) . . . . ?
N4 C41 C42 C43 55.6(3) . . . . ?
C11 N1 C19 C14 -1.3(2) . . . . ?
C11 N1 C19 C18 177.65(16) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C11 C110 O11 172.93(17) . . . . ?
C12 C11 C110 O12 -7.5(3) . . . . ?
C12 C13 C14 C15 -178.7(2) . . . . ?
C12 C13 C14 C19 1.0(3) . . . . ?
C13 C14 C15 C16 179.0(2) . . . . ?
C13 C14 C19 N1 -0.2(3) . . . . ?
C13 C14 C19 C18 -179.13(17) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C14 C19 N1 179.59(17) . . . . ?
C15 C14 C19 C18 0.7(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 N1 -178.99(18) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C19 N1 C11 C12 2.0(3) . . . . ?
C19 N1 C11 C110 -176.79(15) . . . . ?
C19 C14 C15 C16 -0.8(3) . . . . ?
C21 N2 C29 C24 -2.1(2) . . . . ?
C21 N2 C29 C28 177.58(16) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C21 C210 O21 171.71(17) . . . . ?
C22 C21 C210 O22 -7.6(3) . . . . ?
C22 C23 C24 C25 -179.9(2) . . . . ?
C22 C23 C24 C29 -0.2(3) . . . . ?
C23 C24 C25 C26 177.7(2) . . . . ?
C23 C24 C29 N2 2.0(3) . . . . ?
C23 C24 C29 C28 -177.68(18) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C24 C29 N2 -178.28(17) . . . . ?
C25 C24 C29 C28 2.1(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 N2 179.32(18) . . . . ?
C27 C28 C29 C24 -1.0(3) . . . . ?
C29 N2 C21 C22 0.4(3) . . . . ?
C29 N2 C21 C210 179.77(14) . . . . ?
C29 C24 C25 C26 -2.0(3) . . . . ?
C31 N3 C39 C34 -0.5(2) . . . . ?
C31 N3 C39 C38 178.82(16) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C31 C310 O31 -177.44(17) . . . . ?
C32 C31 C310 O32 3.2(3) . . . . ?
C32 C33 C34 C35 -179.52(17) . . . . ?
C32 C33 C34 C39 -0.1(3) . . . . ?
C33 C34 C35 C36 179.15(18) . . . . ?
C33 C34 C39 N3 0.3(3) . . . . ?
C33 C34 C39 C38 -179.02(17) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C34 C39 N3 179.68(16) . . . . ?
C35 C34 C39 C38 0.4(3) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C37 C38 C39 N3 -179.50(18) . . . . ?
C37 C38 C39 C34 -0.2(3) . . . . ?
C39 N3 C31 C32 0.5(3) . . . . ?
C39 N3 C31 C310 -179.51(15) . . . . ?
C39 C34 C35 C36 -0.2(3) . . . . ?
C41 N4 C45 C44 59.6(2) . . . . ?
C41 C42 C43 C44 -53.8(3) . . . . ?
C42 C43 C44 C45 54.8(3) . . . . ?
C43 C44 C45 N4 -57.2(3) . . . . ?
C45 N4 C41 C42 -59.0(2) . . . . ?
C110 C11 C12 C13 177.59(18) . . . . ?
C210 C21 C22 C23 -178.01(18) . . . . ?
C310 C31 C32 C33 179.65(16) . . . . ?
