#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240532.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_7240532
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, C H2 Cl2'
_chemical_formula_sum            'C27 H26 Cl2 N4 O4 Zn'
_chemical_formula_weight         606.79
_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                114.123(3)
_cell_angle_beta                 99.089(2)
_cell_angle_gamma                93.237(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9088(2)
_cell_length_b                   12.5987(4)
_cell_length_c                   14.7809(5)
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    125.00(10)
_cell_measurement_theta_max      29.7610
_cell_measurement_theta_min      3.0530
_cell_volume                     1315.26(8)
_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 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -56.00   1.00   12.50    --  -14.36 147.00  18.79   30
  2  ω    -14.00  92.00   1.00   12.50    --   14.52  77.00  90.00  106
  3  ω     43.00 103.00   1.00   12.50    --   14.52-178.00  90.00   60
  4  ω    -53.00  44.00   1.00   12.50    --   14.52 -57.00-180.00   97
  5  ω     35.00  84.00   1.00   12.50    --   14.52 178.00-180.00   49
  6  ω    -18.00  56.00   1.00   12.50    --   14.52 -99.00 -60.00   74
  7  ω    -12.00  91.00   1.00   12.50    --   14.52  37.00-120.00  103
  8  ω    -15.00  85.00   1.00   12.50    --   14.52  57.00 -30.00  100
;
_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      0.0310514000
_diffrn_orient_matrix_UB_12      0.0608188000
_diffrn_orient_matrix_UB_13      0.0257217000
_diffrn_orient_matrix_UB_21      -0.0447581000
_diffrn_orient_matrix_UB_22      0.0089853000
_diffrn_orient_matrix_UB_23      -0.0412771000
_diffrn_orient_matrix_UB_31      -0.0737112000
_diffrn_orient_matrix_UB_32      0.0097695000
_diffrn_orient_matrix_UB_33      0.0226452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.632
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89426
_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    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0382
_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)+(0.0518P)²+1.2271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5319
_reflns_number_total             6040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03192e3.cif
_cod_data_source_block           10c
_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               7240532
_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   0.943
_shelx_estimated_absorpt_t_min   0.719
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 0.61088(3) 0.34400(2) 0.68596(2) 0.01704(9) Uani 1 1 d . . . . .
O11 O 0.7291(2) 0.30213(14) 0.79536(12) 0.0233(3) Uani 1 1 d . . . . .
O12 O 0.8433(2) 0.15868(15) 0.82519(13) 0.0318(4) Uani 1 1 d . . . . .
O21 O 0.35819(18) 0.30541(13) 0.61939(12) 0.0211(3) Uani 1 1 d . . . . .
O22 O 0.09051(19) 0.32178(14) 0.64950(14) 0.0263(4) Uani 1 1 d . . . . .
N1 N 0.6757(2) 0.17311(15) 0.59661(13) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.4934(2) 0.47119(15) 0.80028(14) 0.0182(4) Uani 1 1 d . . . . .
N31 N 0.8777(2) 0.60634(16) 0.63084(15) 0.0212(4) Uani 1 1 d . . . . .
N32 N 0.7681(2) 0.44181(16) 0.64830(14) 0.0195(4) Uani 1 1 d . . . . .
H32 H 0.861(4) 0.421(2) 0.647(2) 0.023(7) Uiso 1 1 d . . . . .
C11 C 0.7624(3) 0.13019(18) 0.65469(16) 0.0178(4) Uani 1 1 d . . . . .
C12 C 0.8337(3) 0.02425(18) 0.61663(18) 0.0209(4) Uani 1 1 d . . . . .
H12 H 0.892831 -0.003210 0.660525 0.025 Uiso 1 1 calc R . . . .
C13 C 0.8149(3) -0.03730(18) 0.51467(18) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.862509 -0.106794 0.488211 0.026 Uiso 1 1 calc R . . . .
C14 C 0.7227(3) 0.00525(18) 0.44959(17) 0.0192(4) Uani 1 1 d . . . . .
C15 C 0.6977(3) -0.05269(19) 0.34260(17) 0.0234(5) Uani 1 1 d . . . . .
H15 H 0.744806 -0.121681 0.312506 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6053(3) -0.0080(2) 0.28359(18) 0.0249(5) Uani 1 1 d . . . . .
H16 H 0.591019 -0.046412 0.213599 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5311(3) 0.0957(2) 0.32755(18) 0.0230(4) Uani 1 1 d . . . . .
H17 H 0.466005 0.124150 0.286362 0.028 Uiso 1 1 calc R . . . .
C18 C 0.5544(3) 0.15475(19) 0.43051(17) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.505862 0.223454 0.458977 0.025 Uiso 1 1 calc R . . . .
C19 C 0.6518(2) 0.11175(17) 0.49348(16) 0.0166(4) Uani 1 1 d . . . . .
C21 C 0.3249(3) 0.44064(18) 0.78174(17) 0.0184(4) Uani 1 1 d . . . . .
C22 C 0.2209(3) 0.4907(2) 0.85354(18) 0.0227(5) Uani 1 1 d . . . . .
H22 H 0.102845 0.465520 0.838030 0.027 Uiso 1 1 calc R . . . .
C23 C 0.2968(3) 0.5769(2) 0.94649(18) 0.0242(5) Uani 1 1 d . . . . .
H23 H 0.230747 0.610217 0.995236 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4761(3) 0.61495(19) 0.96799(17) 0.0218(4) Uani 1 1 d . . . . .
C25 C 0.5638(3) 0.7056(2) 1.06146(18) 0.0263(5) Uani 1 1 d . . . . .
H25 H 0.503012 0.742752 1.112171 0.032 Uiso 1 1 calc R . . . .
C26 C 0.7373(3) 0.7385(2) 1.07721(18) 0.0287(5) Uani 1 1 d . . . . .
H26 H 0.793656 0.798495 1.138468 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8320(3) 0.6823(2) 1.00153(18) 0.0263(5) Uani 1 1 d . . . . .
H27 H 0.950090 0.705816 1.013395 0.032 Uiso 1 1 calc R . . . .
C28 C 0.7521(3) 0.5938(2) 0.91093(17) 0.0239(5) Uani 1 1 d . . . . .
H28 H 0.815838 0.556639 0.861791 0.029 Uiso 1 1 calc R . . . .
C29 C 0.5723(3) 0.55881(18) 0.89219(17) 0.0197(4) Uani 1 1 d . . . . .
C31 C 1.0574(3) 0.5829(2) 0.6428(2) 0.0257(5) Uani 1 1 d . . . . .
H31A H 1.069482 0.506904 0.591478 0.031 Uiso 1 1 calc R . . . .
H31B H 1.097465 0.584814 0.709074 0.031 Uiso 1 1 calc R . . . .
C32 C 1.1566(3) 0.6808(3) 0.6307(3) 0.0463(8) Uani 1 1 d . . . . .
H32A H 1.259222 0.714318 0.683668 0.056 Uiso 1 1 calc R . . . .
H32B H 1.191913 0.650754 0.565824 0.056 Uiso 1 1 calc R . . . .
C33 C 1.0438(4) 0.7693(3) 0.6370(4) 0.0638(12) Uani 1 1 d . . . . .
H33A H 1.055701 0.797522 0.585954 0.077 Uiso 1 1 calc R . . . .
H33B H 1.075659 0.835342 0.702892 0.077 Uiso 1 1 calc R . . . .
C34 C 0.8620(3) 0.7175(2) 0.6208(2) 0.0288(5) Uani 1 1 d . . . . .
H34A H 0.803368 0.769021 0.671326 0.035 Uiso 1 1 calc R . . . .
H34B H 0.798924 0.703032 0.554135 0.035 Uiso 1 1 calc R . . . .
C35 C 0.7493(3) 0.53881(19) 0.63861(16) 0.0192(4) Uani 1 1 d . . . . .
C36 C 0.5745(3) 0.5799(2) 0.6371(2) 0.0284(5) Uani 1 1 d . . . . .
H36A H 0.488587 0.517085 0.627184 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.548480 0.603367 0.582850 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.574749 0.645313 0.700247 0.043 Uiso 1 1 calc GR . . . .
C110 C 0.7817(3) 0.20220(19) 0.76865(17) 0.0209(4) Uani 1 1 d . . . . .
C210 C 0.2487(3) 0.34790(18) 0.67536(17) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.830(3) 1.0330(12) 0.9702(10) 0.105(8) Uani 0.290(12) 1 d D . P A 1
H1A H 0.949549 1.041357 0.963013 0.126 Uiso 0.290(12) 1 calc R . P A 1
H1B H 0.769450 1.076744 0.937602 0.126 Uiso 0.290(12) 1 calc R . P A 1
Cl1 Cl 0.751(2) 0.8895(9) 0.8978(9) 0.146(5) Uani 0.290(12) 1 d D U P A 1
Cl2 Cl 0.832(3) 1.1010(17) 1.0854(6) 0.208(6) Uani 0.290(12) 1 d D U P A 1
C1A C 0.709(2) 1.0561(8) 0.9645(7) 0.148(3) Uani 0.710(12) 1 d D U P A 2
H1AA H 0.788912 1.080674 0.931126 0.178 Uiso 0.710(12) 1 calc R . P A 2
H1AB H 0.595637 1.070426 0.939192 0.178 Uiso 0.710(12) 1 calc R . P A 2
Cl1A Cl 0.7009(11) 0.9053(4) 0.9202(4) 0.166(2) Uani 0.710(12) 1 d D U P A 2
Cl2A Cl 0.7577(10) 1.1423(3) 1.0782(4) 0.176(2) Uani 0.710(12) 1 d D U P A 2
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
O11 Zn1 O21 127.51(7) . . ?
O11 Zn1 N1 79.24(7) . . ?
O11 Zn1 N2 87.39(6) . . ?
O21 Zn1 N1 94.90(6) . . ?
O21 Zn1 N2 77.66(6) . . ?
N1 Zn1 N2 156.16(7) . . ?
N32 Zn1 O11 113.29(7) . . ?
N32 Zn1 O21 119.12(7) . . ?
N32 Zn1 N1 99.17(7) . . ?
N32 Zn1 N2 104.25(7) . . ?
C110 O11 Zn1 117.79(14) . . ?
C210 O21 Zn1 117.65(14) . . ?
C11 N1 Zn1 110.99(14) . . ?
C11 N1 C19 118.76(17) . . ?
C19 N1 Zn1 130.03(14) . . ?
C21 N2 Zn1 110.80(14) . . ?
C21 N2 C29 119.16(18) . . ?
C29 N2 Zn1 128.70(14) . . ?
C31 N31 C34 112.08(17) . . ?
C35 N31 C31 122.10(18) . . ?
C35 N31 C34 125.50(18) . . ?
Zn1 N32 H32 112.0(19) . . ?
C35 N32 Zn1 130.63(15) . . ?
C35 N32 H32 116.8(19) . . ?
N1 C11 C12 123.4(2) . . ?
N1 C11 C110 115.93(18) . . ?
C12 C11 C110 120.64(19) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.44(19) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 123.25(19) . . ?
C13 C14 C19 118.3(2) . . ?
C15 C14 C19 118.4(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
N1 C19 C14 120.98(19) . . ?
N1 C19 C18 119.31(18) . . ?
C18 C19 C14 119.7(2) . . ?
N2 C21 C22 123.2(2) . . ?
N2 C21 C210 114.94(18) . . ?
C22 C21 C210 121.89(19) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 123.2(2) . . ?
C23 C24 C29 118.1(2) . . ?
C25 C24 C29 118.8(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
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(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
N2 C29 C24 121.05(19) . . ?
N2 C29 C28 119.12(19) . . ?
C28 C29 C24 119.8(2) . . ?
N31 C31 H31A 110.9 . . ?
N31 C31 H31B 110.9 . . ?
N31 C31 C32 104.08(19) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 C31 107.8(2) . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C32 C33 C34 109.2(2) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
N31 C34 C33 104.04(19) . . ?
N31 C34 H34A 110.9 . . ?
N31 C34 H34B 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 109.0 . . ?
N31 C35 C36 117.1(2) . . ?
N32 C35 N31 123.87(19) . . ?
N32 C35 C36 119.07(19) . . ?
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 . . ?
O11 C110 C11 115.65(19) . . ?
O12 C110 O11 126.3(2) . . ?
O12 C110 C11 118.00(19) . . ?
O21 C210 C21 115.56(18) . . ?
O22 C210 O21 125.6(2) . . ?
O22 C210 C21 118.80(19) . . ?
H1A C1 H1B 106.2 . . ?
Cl1 C1 H1A 105.9 . . ?
Cl1 C1 H1B 105.9 . . ?
Cl2 C1 H1A 105.9 . . ?
Cl2 C1 H1B 105.9 . . ?
Cl2 C1 Cl1 125.6(10) . . ?
H1AA C1A H1AB 106.5 . . ?
Cl1A C1A H1AA 106.4 . . ?
Cl1A C1A H1AB 106.4 . . ?
Cl2A C1A H1AA 106.4 . . ?
Cl2A C1A H1AB 106.4 . . ?
Cl2A C1A Cl1A 123.6(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 2.0105(16) . ?
Zn1 O21 2.0191(15) . ?
Zn1 N1 2.1578(17) . ?
Zn1 N2 2.1763(17) . ?
Zn1 N32 1.9952(18) . ?
O11 C110 1.273(3) . ?
O12 C110 1.230(3) . ?
O21 C210 1.280(3) . ?
O22 C210 1.233(3) . ?
N1 C11 1.317(3) . ?
N1 C19 1.373(3) . ?
N2 C21 1.319(3) . ?
N2 C29 1.372(3) . ?
N31 C31 1.466(3) . ?
N31 C34 1.478(3) . ?
N31 C35 1.337(3) . ?
N32 H32 0.79(3) . ?
N32 C35 1.301(3) . ?
C11 C12 1.410(3) . ?
C11 C110 1.529(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.410(3) . ?
C14 C15 1.419(3) . ?
C14 C19 1.423(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.409(3) . ?
C21 C22 1.409(3) . ?
C21 C210 1.523(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.413(3) . ?
C24 C25 1.419(3) . ?
C24 C29 1.420(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.411(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.413(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.512(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.450(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.486(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.503(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 Cl1 1.699(10) . ?
C1 Cl2 1.560(11) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A Cl1A 1.733(9) . ?
C1A Cl2A 1.553(9) . ?
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 O22 0.79(3) 2.27(3) 3.038(2) 164(3) 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 -173.63(18) . . . . ?
Zn1 O11 C110 C11 5.3(2) . . . . ?
Zn1 O21 C210 O22 -170.80(17) . . . . ?
Zn1 O21 C210 C21 10.8(2) . . . . ?
Zn1 N1 C11 C12 -174.66(16) . . . . ?
Zn1 N1 C11 C110 5.7(2) . . . . ?
Zn1 N1 C19 C14 172.47(14) . . . . ?
Zn1 N1 C19 C18 -8.1(3) . . . . ?
Zn1 N2 C21 C22 165.42(17) . . . . ?
Zn1 N2 C21 C210 -15.6(2) . . . . ?
Zn1 N2 C29 C24 -164.13(16) . . . . ?
Zn1 N2 C29 C28 16.3(3) . . . . ?
Zn1 N32 C35 N31 167.31(17) . . . . ?
Zn1 N32 C35 C36 -11.9(3) . . . . ?
N1 C11 C12 C13 0.8(3) . . . . ?
N1 C11 C110 O11 -7.6(3) . . . . ?
N1 C11 C110 O12 171.44(19) . . . . ?
N2 C21 C22 C23 1.4(3) . . . . ?
N2 C21 C210 O21 4.5(3) . . . . ?
N2 C21 C210 O22 -174.07(19) . . . . ?
N31 C31 C32 C33 13.4(4) . . . . ?
C11 N1 C19 C14 -1.5(3) . . . . ?
C11 N1 C19 C18 177.93(18) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C11 C110 O11 172.80(19) . . . . ?
C12 C11 C110 O12 -8.2(3) . . . . ?
C12 C13 C14 C15 179.6(2) . . . . ?
C12 C13 C14 C19 -0.2(3) . . . . ?
C13 C14 C15 C16 179.1(2) . . . . ?
C13 C14 C19 N1 1.4(3) . . . . ?
C13 C14 C19 C18 -178.05(18) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C14 C19 N1 -178.36(18) . . . . ?
C15 C14 C19 C18 2.2(3) . . . . ?
C15 C16 C17 C18 1.6(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 N1 179.15(19) . . . . ?
C17 C18 C19 C14 -1.4(3) . . . . ?
C19 N1 C11 C12 0.4(3) . . . . ?
C19 N1 C11 C110 -179.18(17) . . . . ?
C19 C14 C15 C16 -1.1(3) . . . . ?
C21 N2 C29 C24 1.4(3) . . . . ?
C21 N2 C29 C28 -178.2(2) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C21 C210 O21 -176.6(2) . . . . ?
C22 C21 C210 O22 4.9(3) . . . . ?
C22 C23 C24 C25 178.5(2) . . . . ?
C22 C23 C24 C29 -1.9(3) . . . . ?
C23 C24 C25 C26 -179.8(2) . . . . ?
C23 C24 C29 N2 0.8(3) . . . . ?
C23 C24 C29 C28 -179.6(2) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C24 C29 N2 -179.6(2) . . . . ?
C25 C24 C29 C28 0.0(3) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C27 C28 C29 N2 178.9(2) . . . . ?
C27 C28 C29 C24 -0.7(3) . . . . ?
C29 N2 C21 C22 -2.5(3) . . . . ?
C29 N2 C21 C210 176.42(18) . . . . ?
C29 C24 C25 C26 0.6(3) . . . . ?
C31 N31 C34 C33 -5.2(3) . . . . ?
C31 N31 C35 N32 -6.3(4) . . . . ?
C31 N31 C35 C36 173.0(2) . . . . ?
C31 C32 C33 C34 -17.4(5) . . . . ?
C32 C33 C34 N31 13.9(4) . . . . ?
C34 N31 C31 C32 -4.9(3) . . . . ?
C34 N31 C35 N32 -179.3(2) . . . . ?
C34 N31 C35 C36 -0.1(3) . . . . ?
C35 N31 C31 C32 -178.7(2) . . . . ?
C35 N31 C34 C33 168.4(3) . . . . ?
C110 C11 C12 C13 -179.60(19) . . . . ?
C210 C21 C22 C23 -177.5(2) . . . . ?
