#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240533.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_7240533
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         'C26 H24 N4 O4 Zn, 2(C H Cl3)'
_chemical_formula_sum            'C28 H26 Cl6 N4 O4 Zn'
_chemical_formula_weight         760.60
_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             2019-12-16
_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                 97.780(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2026(3)
_cell_length_b                   20.3546(5)
_cell_length_c                   15.8428(5)
_cell_measurement_reflns_used    13275
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.5850
_cell_measurement_theta_min      2.7080
_cell_volume                     3259.79(16)
_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    -48.00  65.00   1.00   32.50    --  -14.21  77.00 120.00  113
  2  ω    -19.00  93.00   1.00   32.50    --   14.36  77.00-150.00  112
  3  ω    -19.00  93.00   1.00   32.50    --   14.36  77.00 -30.00  112
  4  ω    -12.00  42.00   1.00   32.50    --   14.36  37.00 120.00   54
  5  ω     34.00 103.00   1.00   32.50    --   14.36-178.00  30.00   69
;
_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      -0.0043317000
_diffrn_orient_matrix_UB_12      0.0337678000
_diffrn_orient_matrix_UB_13      0.0103163000
_diffrn_orient_matrix_UB_21      0.0245611000
_diffrn_orient_matrix_UB_22      0.0085413000
_diffrn_orient_matrix_UB_23      -0.0383374000
_diffrn_orient_matrix_UB_31      -0.0655893000
_diffrn_orient_matrix_UB_32      0.0009758000
_diffrn_orient_matrix_UB_33      -0.0215808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38010
_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         27.499
_diffrn_reflns_theta_min         2.385
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37186
_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    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0430
_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)+(0.0417P)²+4.0939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6163
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03192e3.cif
_cod_data_source_block           10b
_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               7240533
_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   0.831
_shelx_estimated_absorpt_t_min   0.360
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 0.77658(3) 0.50973(2) 0.31838(2) 0.02642(8) Uani 1 1 d . . . . .
N1 N 0.7092(2) 0.47224(10) 0.43364(13) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.80418(18) 0.58090(9) 0.21959(12) 0.0256(4) Uani 1 1 d . . . . .
O11 O 0.87914(18) 0.56634(9) 0.40742(11) 0.0355(4) Uani 1 1 d . . . . .
O12 O 0.9322(2) 0.58245(11) 0.54695(13) 0.0518(5) Uani 1 1 d . . . . .
O21 O 0.58871(16) 0.52842(9) 0.26825(11) 0.0343(4) Uani 1 1 d . . . . .
O22 O 0.45871(18) 0.59368(11) 0.18079(16) 0.0538(6) Uani 1 1 d . . . . .
C11 C 0.7657(3) 0.50424(12) 0.50129(15) 0.0329(5) Uani 1 1 d . . . . .
C12 C 0.7287(3) 0.49558(15) 0.58313(17) 0.0430(7) Uani 1 1 d . . . . .
H12 H 0.773111 0.517712 0.629810 0.052 Uiso 1 1 calc R . . . .
C13 C 0.6271(3) 0.45445(16) 0.59269(18) 0.0475(8) Uani 1 1 d . . . . .
H13 H 0.598811 0.449713 0.645747 0.057 Uiso 1 1 calc R . . . .
C14 C 0.5646(3) 0.41899(13) 0.52234(18) 0.0396(6) Uani 1 1 d . . . . .
C15 C 0.4570(3) 0.37593(15) 0.5266(2) 0.0514(8) Uani 1 1 d . . . . .
H15 H 0.423435 0.370546 0.577851 0.062 Uiso 1 1 calc R . . . .
C16 C 0.4021(3) 0.34232(15) 0.4565(2) 0.0549(9) Uani 1 1 d . . . . .
H16 H 0.331490 0.314082 0.460270 0.066 Uiso 1 1 calc R . . . .
C17 C 0.4511(3) 0.34983(15) 0.3781(2) 0.0496(7) Uani 1 1 d . . . . .
H17 H 0.414001 0.325798 0.330957 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5530(3) 0.39226(13) 0.37096(19) 0.0399(6) Uani 1 1 d . . . . .
H18 H 0.583957 0.397444 0.318785 0.048 Uiso 1 1 calc R . . . .
C19 C 0.6111(2) 0.42807(12) 0.44236(16) 0.0330(5) Uani 1 1 d . . . . .
C110 C 0.8688(3) 0.55474(13) 0.48563(16) 0.0354(6) Uani 1 1 d . . . . .
C21 C 0.6892(2) 0.60319(12) 0.18193(16) 0.0300(5) Uani 1 1 d . . . . .
C22 C 0.6782(3) 0.65027(15) 0.11677(19) 0.0441(7) Uani 1 1 d . . . . .
H22 H 0.595681 0.665799 0.093053 0.053 Uiso 1 1 calc R . . . .
C23 C 0.7901(3) 0.67290(15) 0.08875(19) 0.0464(7) Uani 1 1 d . . . . .
H23 H 0.784396 0.703736 0.045092 0.056 Uiso 1 1 calc R . . . .
C24 C 0.9143(2) 0.64965(13) 0.12583(16) 0.0345(5) Uani 1 1 d . . . . .
C25 C 1.0357(3) 0.66924(15) 0.09880(18) 0.0440(7) Uani 1 1 d . . . . .
H25 H 1.035174 0.698720 0.053901 0.053 Uiso 1 1 calc R . . . .
C26 C 1.1520(3) 0.64535(16) 0.13786(19) 0.0477(7) Uani 1 1 d . . . . .
H26 H 1.230598 0.657780 0.118729 0.057 Uiso 1 1 calc R . . . .
C27 C 1.1552(3) 0.60206(16) 0.20685(19) 0.0459(7) Uani 1 1 d . . . . .
H27 H 1.236167 0.587295 0.234365 0.055 Uiso 1 1 calc R . . . .
C28 C 1.0409(2) 0.58134(14) 0.23412(17) 0.0362(6) Uani 1 1 d . . . . .
H28 H 1.043990 0.552373 0.279748 0.043 Uiso 1 1 calc R . . . .
C29 C 0.9184(2) 0.60387(12) 0.19309(15) 0.0275(5) Uani 1 1 d . . . . .
C210 C 0.5676(2) 0.57338(13) 0.21234(17) 0.0337(5) Uani 1 1 d . . . . .
N31 N 0.9499(2) 0.34263(11) 0.21864(14) 0.0382(5) Uani 1 1 d . . . . .
N32 N 0.8751(2) 0.43070(10) 0.29138(13) 0.0285(4) Uani 1 1 d . . . . .
H32 H 0.926(3) 0.4173(15) 0.333(2) 0.042(8) Uiso 1 1 d . . . . .
C31 C 1.0352(4) 0.31745(18) 0.2925(3) 0.0800(14) Uani 1 1 d . . . . .
H31A H 0.983945 0.304562 0.337030 0.096 Uiso 1 1 calc R . . . .
H31B H 1.099944 0.350096 0.314983 0.096 Uiso 1 1 calc R . . . .
C32 C 1.1021(5) 0.2583(2) 0.2583(4) 0.0995(18) Uani 1 1 d . . . . .
H32A H 1.058377 0.217851 0.270815 0.119 Uiso 0.561(10) 1 calc R . P A 1
H32B H 1.194541 0.255923 0.282441 0.119 Uiso 0.561(10) 1 calc R . P A 1
H32C H 1.186182 0.271019 0.241065 0.119 Uiso 0.439(10) 1 calc R . P A 2
H32D H 1.118102 0.224686 0.301834 0.119 Uiso 0.439(10) 1 calc R . P A 2
C33 C 1.0859(6) 0.2722(3) 0.1516(5) 0.064(3) Uani 0.561(10) 1 d . . P A 1
H33A H 1.154681 0.300895 0.136091 0.076 Uiso 0.561(10) 1 calc R . P A 1
H33B H 1.084524 0.231668 0.119308 0.076 Uiso 0.561(10) 1 calc R . P A 1
C33A C 1.0203(10) 0.2355(4) 0.1909(6) 0.065(3) Uani 0.439(10) 1 d . . P A 2
H33C H 0.950063 0.209059 0.209148 0.079 Uiso 0.439(10) 1 calc R . P A 2
H33D H 1.068055 0.209264 0.154043 0.079 Uiso 0.439(10) 1 calc R . P A 2
C34 C 0.9602(4) 0.30350(18) 0.1419(2) 0.0647(10) Uani 1 1 d . . . . .
H34A H 0.890451 0.270792 0.134326 0.078 Uiso 0.561(10) 1 calc R . P A 1
H34B H 0.950771 0.331710 0.092130 0.078 Uiso 0.561(10) 1 calc R . P A 1
H34C H 1.021009 0.322691 0.106794 0.078 Uiso 0.439(10) 1 calc R . P A 2
H34D H 0.874808 0.296338 0.108116 0.078 Uiso 0.439(10) 1 calc R . P A 2
C35 C 0.8761(2) 0.39633(12) 0.22269(15) 0.0311(5) Uani 1 1 d . . . . .
C36 C 0.7926(4) 0.41714(19) 0.1425(2) 0.0720(12) Uani 1 1 d . . . . .
H36A H 0.740404 0.454565 0.153855 0.108 Uiso 1 1 calc GR . . . .
H36B H 0.735139 0.381702 0.121511 0.108 Uiso 1 1 calc GR . . . .
H36C H 0.848401 0.428545 0.100616 0.108 Uiso 1 1 calc GR . . . .
C4 C 0.6917(4) 0.5339(2) 0.8855(3) 0.0817(13) Uani 1 1 d . . . . .
Cl1 Cl 0.7863(3) 0.57255(10) 0.79826(14) 0.0820(8) Uani 0.532(3) 1 d . U P B 1
Cl2 Cl 0.5789(2) 0.59729(13) 0.8911(2) 0.0999(11) Uani 0.532(3) 1 d . U P B 1
Cl3 Cl 0.8082(6) 0.5239(3) 0.9644(3) 0.130(2) Uani 0.532(3) 1 d . U P B 1
Cl4 Cl 0.6652(5) 0.5833(2) 0.8177(3) 0.196(3) Uani 0.468(3) 1 d . U P B 2
Cl5 Cl 0.5693(3) 0.5280(3) 0.9662(2) 0.144(2) Uani 0.468(3) 1 d . U P B 2
Cl6 Cl 0.8447(4) 0.5320(3) 0.9522(3) 0.0790(13) Uani 0.468(3) 1 d . U P B 2
C5 C 0.9664(4) 0.71118(19) 0.4048(3) 0.0722(12) Uani 1 1 d . . . . .
Cl7 Cl 0.90646(8) 0.75633(4) 0.48611(5) 0.0569(2) Uani 1 1 d . . . . .
Cl8 Cl 1.1490(4) 0.6897(3) 0.4551(8) 0.101(2) Uani 0.373(11) 1 d . U P C 1
Cl9 Cl 0.9717(15) 0.7436(2) 0.3156(4) 0.104(3) Uani 0.373(11) 1 d . U P C 1
Cl8A Cl 1.1266(4) 0.7170(3) 0.4041(4) 0.116(2) Uani 0.627(11) 1 d . U P C 2
Cl9A Cl 0.8779(7) 0.74789(13) 0.30424(15) 0.0915(12) Uani 0.627(11) 1 d . U P C
2
H5 H 0.938(3) 0.6703(18) 0.403(2) 0.057(10) Uiso 1 1 d . . . . .
H4 H 0.663(4) 0.494(2) 0.865(3) 0.080(13) 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'
Cl Cl 0.1484 0.1585 '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
N1 Zn1 N2 157.34(7) . . ?
O11 Zn1 N1 78.75(8) . . ?
O11 Zn1 N2 91.00(7) . . ?
O11 Zn1 O21 123.29(8) . . ?
O21 Zn1 N1 90.30(7) . . ?
O21 Zn1 N2 78.43(7) . . ?
N32 Zn1 N1 97.13(8) . . ?
N32 Zn1 N2 105.48(8) . . ?
N32 Zn1 O11 112.86(8) . . ?
N32 Zn1 O21 123.72(8) . . ?
C11 N1 Zn1 110.85(17) . . ?
C11 N1 C19 119.3(2) . . ?
C19 N1 Zn1 129.41(17) . . ?
C21 N2 Zn1 111.06(15) . . ?
C21 N2 C29 118.9(2) . . ?
C29 N2 Zn1 130.07(15) . . ?
C110 O11 Zn1 118.17(16) . . ?
C210 O21 Zn1 118.30(15) . . ?
N1 C11 C12 122.9(3) . . ?
N1 C11 C110 116.0(2) . . ?
C12 C11 C110 120.9(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 123.5(3) . . ?
C13 C14 C19 118.0(3) . . ?
C15 C14 C19 118.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
N1 C19 C14 120.8(2) . . ?
N1 C19 C18 119.6(2) . . ?
C18 C19 C14 119.6(2) . . ?
O11 C110 C11 115.7(2) . . ?
O12 C110 O11 125.3(3) . . ?
O12 C110 C11 119.0(2) . . ?
N2 C21 C22 123.0(2) . . ?
N2 C21 C210 115.7(2) . . ?
C22 C21 C210 121.3(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 123.6(3) . . ?
C23 C24 C29 118.1(2) . . ?
C29 C24 C25 118.3(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
N2 C29 C24 121.0(2) . . ?
N2 C29 C28 119.1(2) . . ?
C28 C29 C24 119.9(2) . . ?
O21 C210 C21 116.1(2) . . ?
O22 C210 O21 125.8(2) . . ?
O22 C210 C21 118.1(2) . . ?
C31 N31 C34 111.9(2) . . ?
C35 N31 C31 122.1(2) . . ?
C35 N31 C34 126.0(2) . . ?
Zn1 N32 H32 113(2) . . ?
C35 N32 Zn1 133.19(18) . . ?
C35 N32 H32 114(2) . . ?
N31 C31 H31A 111.0 . . ?
N31 C31 H31B 111.0 . . ?
N31 C31 C32 104.0(3) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C31 C32 H32C 110.3 . . ?
C31 C32 H32D 110.3 . . ?
C31 C32 C33 103.6(4) . . ?
H32A C32 H32B 109.0 . . ?
H32C C32 H32D 108.5 . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C33A C32 C31 107.3(4) . . ?
C33A C32 H32C 110.3 . . ?
C33A C32 H32D 110.3 . . ?
C32 C33 H33A 112.1 . . ?
C32 C33 H33B 112.1 . . ?
H33A C33 H33B 109.7 . . ?
C34 C33 C32 98.4(4) . . ?
C34 C33 H33A 112.1 . . ?
C34 C33 H33B 112.1 . . ?
C32 C33A H33C 111.1 . . ?
C32 C33A H33D 111.1 . . ?
C32 C33A C34 103.4(6) . . ?
H33C C33A H33D 109.0 . . ?
C34 C33A H33C 111.1 . . ?
C34 C33A H33D 111.1 . . ?
N31 C34 C33A 97.4(4) . . ?
N31 C34 H34A 110.0 . . ?
N31 C34 H34B 110.0 . . ?
N31 C34 H34C 112.3 . . ?
N31 C34 H34D 112.3 . . ?
C33 C34 N31 108.5(4) . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
C33A C34 H34C 112.3 . . ?
C33A C34 H34D 112.3 . . ?
H34A C34 H34B 108.4 . . ?
H34C C34 H34D 109.9 . . ?
N31 C35 C36 116.9(2) . . ?
N32 C35 N31 123.5(2) . . ?
N32 C35 C36 119.6(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1 C4 H4 106(3) . . ?
Cl2 C4 Cl1 97.5(3) . . ?
Cl2 C4 H4 120(3) . . ?
Cl3 C4 Cl1 102.4(3) . . ?
Cl3 C4 Cl2 118.4(3) . . ?
Cl3 C4 H4 110(3) . . ?
Cl4 C4 Cl5 117.4(4) . . ?
Cl4 C4 Cl6 120.9(4) . . ?
Cl4 C4 H4 109(3) . . ?
Cl5 C4 H4 89(3) . . ?
Cl6 C4 Cl5 101.7(3) . . ?
Cl6 C4 H4 115(3) . . ?
C4 Cl5 Cl5 151.5(4) . 3_667 ?
Cl7 C5 Cl8 102.9(3) . . ?
Cl7 C5 Cl9A 103.8(3) . . ?
Cl7 C5 H5 112(2) . . ?
Cl8 C5 H5 95(2) . . ?
Cl9 C5 Cl7 119.9(4) . . ?
Cl9 C5 Cl8 108.1(4) . . ?
Cl9 C5 H5 115(2) . . ?
Cl8A C5 Cl7 114.4(2) . . ?
Cl8A C5 Cl9A 109.4(3) . . ?
Cl8A C5 H5 113(2) . . ?
Cl9A C5 H5 104(2) . . ?
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 N1 2.175(2) . ?
Zn1 N2 2.1786(19) . ?
Zn1 O11 2.0033(17) . ?
Zn1 O21 2.0093(17) . ?
Zn1 N32 1.974(2) . ?
N1 C11 1.318(3) . ?
N1 C19 1.366(3) . ?
N2 C21 1.322(3) . ?
N2 C29 1.373(3) . ?
O11 C110 1.280(3) . ?
O12 C110 1.229(3) . ?
O21 C210 1.272(3) . ?
O22 C210 1.227(3) . ?
C11 C12 1.410(4) . ?
C11 C110 1.515(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(5) . ?
C14 C15 1.414(4) . ?
C14 C19 1.424(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.408(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.407(4) . ?
C21 C22 1.402(4) . ?
C21 C210 1.517(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(4) . ?
C24 C25 1.422(4) . ?
C24 C29 1.412(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.401(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.405(3) . ?
N31 C31 1.454(4) . ?
N31 C34 1.468(4) . ?
N31 C35 1.334(3) . ?
N32 H32 0.82(3) . ?
N32 C35 1.295(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.519(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 C33 1.699(10) . ?
C32 C33A 1.346(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.421(7) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34 1.664(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C35 C36 1.492(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C4 Cl1 1.955(6) . ?
C4 Cl2 1.739(5) . ?
C4 Cl3 1.617(6) . ?
C4 Cl4 1.469(6) . ?
C4 Cl5 1.908(6) . ?
C4 Cl6 1.763(6) . ?
C4 H4 0.90(4) . ?
Cl5 Cl5 2.205(9) 3_667 ?
C5 Cl7 1.759(4) . ?
C5 Cl8 1.975(8) . ?
C5 Cl9 1.567(7) . ?
C5 Cl8A 1.641(5) . ?
C5 Cl9A 1.876(6) . ?
C5 H5 0.88(4) . ?
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(3) 2.23(3) 3.022(3) 161(3) 3_766 yes
