#------------------------------------------------------------------------------
#$Date: 2021-06-05 19:24:13 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265858 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128226.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_7128226
loop_
_publ_author_name
'Rajendran, N. M.'
'Gautam, Nimisha'
'Sarkar, Pallavi'
'Ahmed, Jasimuddin'
'Das, Arpan'
'Das, Shubhajit'
'Pati, Swapan K.'
'Mandal, Swadhin K.'
_publ_section_title
;
 Bicyclic (alkyl)(amino)carbene stabilized zinc(0) complex with singlet
 biradicaloid ground state.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5282
_journal_page_last               5285
_journal_paper_doi               10.1039/d1cc01298c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C44 H66 Cl4 N2 Zn2, 1.5[C7H8]'
_chemical_formula_sum            'C54.5 H78 Cl4 N2 Zn2'
_chemical_formula_weight         1033.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-23
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.03.16 svn.rd6aaa9fc for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.979(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6552(7)
_cell_length_b                   17.3124(13)
_cell_length_c                   15.8733(13)
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      25.0730
_cell_measurement_theta_min      2.0940
_cell_volume                     2613.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  121.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184  178.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00  108.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184   38.0000    0.0000 137

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  121.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184  178.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   14.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184   57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00  103.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184   57.0000  120.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0497
_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)+(0.0679P)²+0.0802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3421
_reflns_number_total             4614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01298c2.cif
_cod_data_source_block           mr_1
_cod_depositor_comments
'Adding full bibliography for 7128226--7128227.cif.'
_cod_original_formula_sum        'C54.50 H78 Cl4 N2 Zn2'
_cod_database_code               7128226
_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   0.801
_shelx_estimated_absorpt_t_min   0.654
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(H4BC)=Sof(H4BD)=Sof(H7BC)=Sof(H7BD)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(2)
 Sof(H4AA)=Sof(H4AB)=Sof(H7AA)=Sof(H7AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=
 Sof(C8A)=Sof(H8A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C3B(H3B), C17(H17), C20(H20), C8A(H8A)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4BC,H4BD), C4(H4AA,H4AB), C7(H7BC,H7BD), C7(H7AA,H7AB), C8B(H8BA,H8BB),
 C3A(H3AA,H3AB)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10B(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C10A(H10D,H10E,H10F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 142 electrons were 
found in a volume of 574Å³ in 1 void per unit cell. 
This is consistent with the presence of 1.5[C7H8] per Formula Unit 
which account for 150 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.97409(4) 0.04844(2) 0.90560(3) 0.04624(18) Uani 1 1 d . . . . .
Cl1 Cl 0.86374(9) 0.04358(5) 1.03075(6) 0.0538(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83636(10) -0.00748(6) 0.79382(6) 0.0666(3) Uani 1 1 d . . . . .
N1 N 1.1407(3) 0.18297(14) 0.85529(17) 0.0406(6) Uani 1 1 d . . . . .
C1 C 1.0198(3) 0.15820(19) 0.8712(2) 0.0449(7) Uani 1 1 d . . . . .
C2B C 0.9011(17) 0.2154(9) 0.8400(10) 0.0545(17) Uani 0.44(2) 1 d . . P A 2
C3B C 0.9349(19) 0.2876(9) 0.8907(12) 0.063(2) Uani 0.44(2) 1 d . . P A 2
H3B H 0.867847 0.327853 0.867278 0.076 Uiso 0.44(2) 1 calc R U P A 2
C4 C 1.1009(4) 0.3187(2) 0.8864(3) 0.0655(10) Uani 1 1 d . . . . .
H4BC H 1.100288 0.371976 0.867299 0.079 Uiso 0.44(2) 1 calc R U P A 2
H4BD H 1.161055 0.314449 0.941826 0.079 Uiso 0.44(2) 1 calc R U P A 2
H4AA H 1.178825 0.326757 0.933008 0.079 Uiso 0.56(2) 1 calc R U P A 1
H4AB H 1.078328 0.368344 0.859020 0.079 Uiso 0.56(2) 1 calc R U P A 1
C5 C 1.1496(4) 0.26468(19) 0.8216(2) 0.0498(7) Uani 1 1 d . . . . .
C6 C 1.2955(4) 0.2854(2) 0.8077(2) 0.0548(9) Uani 1 1 d . . . . .
H6A H 1.358214 0.286300 0.861670 0.082 Uiso 1 1 calc R U . . .
H6B H 1.293936 0.335425 0.781407 0.082 Uiso 1 1 calc R U . . .
H6C H 1.327433 0.247685 0.771017 0.082 Uiso 1 1 calc R U . . .
C7 C 1.0404(4) 0.2678(2) 0.7402(3) 0.0611(9) Uani 1 1 d . . . . .
H7BC H 1.028028 0.321490 0.723005 0.073 Uiso 0.44(2) 1 calc R U P A 2
H7BD H 1.078628 0.241087 0.695670 0.073 Uiso 0.44(2) 1 calc R U P A 2
H7AA H 1.056672 0.227310 0.700863 0.073 Uiso 0.56(2) 1 calc R U P A 1
H7AB H 1.042700 0.317411 0.712046 0.073 Uiso 0.56(2) 1 calc R U P A 1
C8B C 0.8981(15) 0.2347(10) 0.7433(11) 0.058(2) Uani 0.44(2) 1 d . . P A 2
H8BA H 0.882091 0.188368 0.708499 0.069 Uiso 0.44(2) 1 calc R U P A 2
H8BB H 0.824811 0.271845 0.722938 0.069 Uiso 0.44(2) 1 calc R U P A 2
C9 C 0.8100(9) 0.2030(6) 0.7071(6) 0.090(3) Uani 0.568(8) 1 d . . P A 1
H9A H 0.792575 0.228156 0.652457 0.135 Uiso 0.568(8) 1 calc R U P A 1
H9B H 0.722013 0.190909 0.724497 0.135 Uiso 0.568(8) 1 calc R U P A 1
H9C H 0.861756 0.156174 0.703024 0.135 Uiso 0.568(8) 1 calc R U P A 1
C10B C 0.7564(15) 0.1804(10) 0.8498(13) 0.067(3) Uani 0.44(2) 1 d . . P A 2
H10A H 0.737717 0.135695 0.813816 0.101 Uiso 0.44(2) 1 calc R U P A 2
H10B H 0.683843 0.218086 0.833384 0.101 Uiso 0.44(2) 1 calc R U P A 2
H10C H 0.758234 0.165711 0.908343 0.101 Uiso 0.44(2) 1 calc R U P A 2
C11 C 1.2649(3) 0.13227(17) 0.8652(2) 0.0392(6) Uani 1 1 d . . . . .
C12 C 1.3653(3) 0.13943(19) 0.9398(2) 0.0448(7) Uani 1 1 d . . . . .
C13 C 1.4847(4) 0.0934(2) 0.9470(3) 0.0591(9) Uani 1 1 d . . . . .
H13 H 1.551691 0.095234 0.996676 0.071 Uiso 1 1 calc R U . . .
C14 C 1.5048(4) 0.0453(2) 0.8813(3) 0.0667(10) Uani 1 1 d . . . . .
H14 H 1.586458 0.015875 0.886298 0.080 Uiso 1 1 calc R U . . .
C15 C 1.4057(4) 0.0402(2) 0.8085(3) 0.0605(9) Uani 1 1 d . . . . .
H15 H 1.421614 0.006967 0.765101 0.073 Uiso 1 1 calc R U . . .
C16 C 1.2818(3) 0.08316(19) 0.7972(2) 0.0474(7) Uani 1 1 d . . . . .
C17 C 1.1764(4) 0.0740(2) 0.7154(3) 0.0618(9) Uani 1 1 d . . . . .
H17 H 1.089719 0.101022 0.721924 0.074 Uiso 1 1 calc R U . . .
C18 C 1.2317(5) 0.1086(3) 0.6389(3) 0.0856(14) Uani 1 1 d . . . . .
H18A H 1.238700 0.163668 0.645278 0.128 Uiso 1 1 calc R U . . .
H18B H 1.168307 0.096254 0.587168 0.128 Uiso 1 1 calc R U . . .
H18C H 1.322913 0.087541 0.636407 0.128 Uiso 1 1 calc R U . . .
C19 C 1.1417(5) -0.0113(2) 0.6965(3) 0.0838(14) Uani 1 1 d . . . . .
H19A H 1.222288 -0.036814 0.681451 0.126 Uiso 1 1 calc R U . . .
H19B H 1.064186 -0.015149 0.649792 0.126 Uiso 1 1 calc R U . . .
H19C H 1.116945 -0.035317 0.746299 0.126 Uiso 1 1 calc R U . . .
C20 C 1.3481(4) 0.1924(2) 1.0127(2) 0.0535(8) Uani 1 1 d . . . . .
H20 H 1.283078 0.233301 0.988300 0.064 Uiso 1 1 calc R U . . .
C21 C 1.2783(6) 0.1509(3) 1.0779(3) 0.0936(16) Uani 1 1 d . . . . .
H21A H 1.193673 0.126445 1.049601 0.140 Uiso 1 1 calc R U . . .
H21B H 1.255777 0.187341 1.119064 0.140 Uiso 1 1 calc R U . . .
H21C H 1.341191 0.112453 1.106517 0.140 Uiso 1 1 calc R U . . .
C22 C 1.4816(5) 0.2321(4) 1.0541(4) 0.115(2) Uani 1 1 d . . . . .
H22A H 1.542527 0.195370 1.087319 0.172 Uiso 1 1 calc R U . . .
H22B H 1.459377 0.272768 1.090666 0.172 Uiso 1 1 calc R U . . .
H22C H 1.528021 0.253531 1.010594 0.172 Uiso 1 1 calc R U . . .
C23 C 0.9307(12) 0.2778(7) 0.9879(7) 0.086(3) Uani 0.432(8) 1 d . . P A 2
H23A H 0.836171 0.266870 0.995512 0.130 Uiso 0.432(8) 1 calc R U P A 2
H23B H 0.962230 0.324668 1.017583 0.130 Uiso 0.432(8) 1 calc R U P A 2
H23C H 0.991138 0.235997 1.010576 0.130 Uiso 0.432(8) 1 calc R U P A 2
C3A C 0.9813(14) 0.2933(6) 0.9219(10) 0.061(2) Uani 0.56(2) 1 d . . P A 1
H3AA H 0.914360 0.335109 0.921582 0.073 Uiso 0.56(2) 1 calc R U P A 1
H3AB H 1.010691 0.276053 0.980444 0.073 Uiso 0.56(2) 1 calc R U P A 1
C2A C 0.9130(14) 0.2248(8) 0.8644(8) 0.0569(16) Uani 0.56(2) 1 d . . P A 1
C8A C 0.8935(11) 0.2554(9) 0.7718(9) 0.063(2) Uani 0.56(2) 1 d . . P A 1
H8A H 0.845092 0.305297 0.769696 0.076 Uiso 0.56(2) 1 calc R U P A 1
C10A C 0.7725(14) 0.2010(8) 0.8886(12) 0.074(3) Uani 0.56(2) 1 d . . P A 1
H10D H 0.738458 0.155164 0.857660 0.111 Uiso 0.56(2) 1 calc R U P A 1
H10E H 0.705451 0.241922 0.874414 0.111 Uiso 0.56(2) 1 calc R U P A 1
H10F H 0.785259 0.190869 0.948914 0.111 Uiso 0.56(2) 1 calc R U P A 1
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl1 Zn1 Cl1 88.78(3) 3_757 . y
Cl2 Zn1 Cl1 110.50(4) . . y
Cl2 Zn1 Cl1 107.98(4) . 3_757 y
C1 Zn1 Cl1 126.09(10) . 3_757 y
C1 Zn1 Cl1 113.50(9) . . y
C1 Zn1 Cl2 108.36(10) . . y
Zn1 Cl1 Zn1 91.22(3) 3_757 . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 C11 121.4(3) . . ?
C11 N1 C5 119.8(2) . . ?
N1 C1 Zn1 126.6(2) . . ?
N1 C1 C2B 111.6(6) . . ?
N1 C1 C2A 110.5(5) . . ?
C2B C1 Zn1 120.2(6) . . ?
C2A C1 Zn1 122.8(5) . . ?
C1 C2B C8B 109.9(9) . . ?
C1 C2B C10B 110.5(11) . . ?
C3B C2B C1 106.6(11) . . ?
C3B C2B C8B 108.4(11) . . ?
C3B C2B C10B 112.9(10) . . ?
C10B C2B C8B 108.5(11) . . ?
C2B C3B C4 111.3(9) . . ?
C2B C3B C23 113.7(11) . . ?
C23 C3B C4 105.1(13) . . ?
C5 C4 C3B 103.6(6) . . ?
C3A C4 C5 116.0(6) . . ?
N1 C5 C4 106.9(3) . . ?
N1 C5 C7 105.0(3) . . ?
C6 C5 N1 112.6(3) . . ?
C6 C5 C4 111.0(3) . . ?
C6 C5 C7 113.3(3) . . ?
C7 C5 C4 107.6(3) . . ?
C5 C7 C8A 104.5(6) . . ?
C8B C7 C5 117.6(6) . . ?
C7 C8B C2B 104.6(10) . . ?
C12 C11 N1 118.0(3) . . ?
C12 C11 C16 123.2(3) . . ?
C16 C11 N1 118.7(3) . . ?
C11 C12 C20 123.4(3) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 C20 119.1(3) . . ?
C14 C13 C12 120.6(4) . . ?
C15 C14 C13 120.6(4) . . ?
C14 C15 C16 122.2(4) . . ?
C11 C16 C17 124.9(3) . . ?
C15 C16 C11 115.8(3) . . ?
C15 C16 C17 119.3(3) . . ?
C16 C17 C18 111.4(3) . . ?
C16 C17 C19 111.2(4) . . ?
C18 C17 C19 108.4(3) . . ?
C12 C20 C21 110.9(3) . . ?
C22 C20 C12 114.3(3) . . ?
C22 C20 C21 111.6(4) . . ?
C4 C3A C2A 106.7(7) . . ?
C1 C2A C3A 108.5(8) . . ?
C1 C2A C8A 107.1(7) . . ?
C8A C2A C3A 105.3(8) . . ?
C10A C2A C1 113.2(9) . . ?
C10A C2A C3A 111.0(7) . . ?
C10A C2A C8A 111.4(9) . . ?
C9 C8A C7 105.6(10) . . ?
C9 C8A C2A 114.0(9) . . ?
C2A C8A C7 112.1(8) . . ?
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 Cl1 2.3371(10) 3_757 y
Zn1 Cl1 2.4128(10) . y
Zn1 Cl2 2.2442(11) . y
Zn1 C1 2.046(3) . y
N1 C1 1.309(4) . ?
N1 C5 1.520(4) . ?
N1 C11 1.472(4) . ?
C1 C2B 1.530(17) . ?
C1 C2A 1.537(13) . ?
C2B C3B 1.491(17) . ?
C2B C8B 1.567(15) . ?
C2B C10B 1.556(18) . ?
C3B C4 1.704(16) . ?
C3B C23 1.56(2) . ?
C4 C5 1.523(5) . ?
C4 C3A 1.439(10) . ?
C5 C6 1.507(5) . ?
C5 C7 1.520(5) . ?
C7 C8B 1.497(14) . ?
C7 C8A 1.599(11) . ?
C9 C8A 1.497(19) . ?
C11 C12 1.400(5) . ?
C11 C16 1.405(4) . ?
C12 C13 1.390(5) . ?
C12 C20 1.509(5) . ?
C13 C14 1.375(6) . ?
C14 C15 1.369(6) . ?
C15 C16 1.394(5) . ?
C16 C17 1.513(5) . ?
C17 C18 1.530(5) . ?
C17 C19 1.532(5) . ?
C20 C21 1.511(5) . ?
C20 C22 1.508(6) . ?
C3A C2A 1.571(13) . ?
C2A C8A 1.543(12) . ?
C2A C10A 1.530(14) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.253 0.000 0.500 287.3 71.0 '1.5 toluene'
2 -0.048 0.500 0.000 287.3 71.0 '1.5 toluene'
