#------------------------------------------------------------------------------
#$Date: 2022-03-23 10:47:03 +0200 (Wed, 23 Mar 2022) $
#$Revision: 273920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/48/8104837.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_8104837
loop_
_publ_author_name
'Liu, Xiao-jing'
'Liu, E.'
'Jin, Ze-shen'
'Li, Zhuang-yu'
'Jian, Fang-fang'
'Liang, Tong-ling'
_publ_section_title
;
 Crystal structure of dichlorido-bis(1-hexyl-1H-benzotriazole-k1
 N)zinc(II), C24H34N6Cl2Zn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              379
_journal_page_last               381
_journal_paper_doi               10.1515/ncrs-2020-0535
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C24 H34 Cl2 N6 Zn'
_chemical_formula_sum            'C24 H34 Cl2 N6 Zn'
_chemical_formula_weight         542.879
_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'
_symmetry_Int_Tables_number      14
_cell_angle_alpha                90
_cell_angle_beta                 101.228(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.513(3)
_cell_length_b                   9.546(3)
_cell_length_c                   30.956(10)
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.777
_cell_measurement_theta_min      2.683
_cell_volume                     2757.3(15)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9613
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9613
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            17642
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9613
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.18
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             1138.805
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.4685
_refine_diff_density_min         -0.4067
_refine_diff_density_rms         0.0839
_refine_ls_d_res_high            0.7451
_refine_ls_d_res_low             9.3309
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0388
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    79
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.0281
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0445
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+0.8274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                4725
_reflns_number_total             6715
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_j_ncrs-2020-0535_suppl.cif
_cod_data_source_block           QJ08130
_cod_database_code               8104837
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3aa,H3ab} of C3, {H4a,H4b} of C4, {H26a,H26b} of C26,
  {H6a,H6b} of C6, {H8a,H8b} of C8, {H9a,H9b} of C9, {H11a,H11b} of C11, {H12a,
  H12b} of C12, {H1aa,H1ab} of C1a, {H8aa,H8ab} of C8a, {H9aa,H9ab} of C9a,
  {H25a,H25b} of C25, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H3bc,H3bd} of C3
2. Restrained distances
 C12-C11 = C11-C10 = C9-C10 = C9-C8 = C8-C7
 1.54 with sigma of 0.01
 C6-C26 = C26-C4 = C4-C3 = C3-C25 = C25-C1
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C6, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C2a \\sim C1a: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C8a \\sim C7a: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C8 \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C10 \\sim C9 \\sim C8 \\sim C7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C10 \\sim C9a \\sim C8a \\sim C7a: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C2a) \\sim Ueq, Uanis(C1a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8a) \\sim Ueq, Uanis(C7a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9a) \\sim Ueq, Uanis(C8a) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H3bc)=Sof(H3bd)=Sof(C2a)=Sof(H2aa)=Sof(H2ab)=Sof(H2ac)=Sof(C1a)=Sof(H1aa)=
 Sof(H1ab)=1-FVAR(1)
 Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(H1c)=Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(H3aa)=
 Sof(H3ab)=FVAR(1)
 Sof(C8a)=Sof(H8aa)=Sof(H8ab)=Sof(C7a)=Sof(H7aa)=Sof(H7ab)=Sof(H7ac)=1-FVAR(2)
 Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=FVAR(2)
 Sof(H10c)=Sof(H10d)=Sof(C9a)=Sof(H9aa)=Sof(H9ab)=1-FVAR(3)
 Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H10a)=Sof(H10b)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b), C3(H3aa,H3ab), C4(H4a,H4b), C26(H26a,H26b), C6(H6a,H6b),
 C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C10(H10c,H10d), C11(H11a,H11b),
 C12(H12a,H12b), C1a(H1aa,H1ab), C8a(H8aa,H8ab), C9a(H9aa,H9ab)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
6.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C7(H7a,H7b,H7c), C2a(H2aa,H2ab,H2ac), C7a(H7aa,H7ab,H7ac)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Zn1 Zn 0.18393(3) -0.79303(3) -0.124785(10) 0.04692(12) Uani 1.000000 . . .
Cl1 Cl 0.24479(9) -0.86321(8) -0.18697(2) 0.0629(2) Uani 1.000000 . . .
Cl2 Cl 0.28309(7) -0.90830(8) -0.06427(2) 0.0596(2) Uani 1.000000 . . .
N1 N 0.2951(3) -0.3880(3) -0.09031(9) 0.0657(7) Uani 1.000000 . . .
N2 N 0.2874(3) -0.5250(3) -0.08325(8) 0.0636(6) Uani 1.000000 . . .
N3 N 0.2281(3) -0.5840(2) -0.12055(7) 0.0528(5) Uani 1.000000 . . .
N4 N -0.2532(3) -0.7642(3) -0.16008(9) 0.0716(7) Uani 1.000000 . . .
N5 N -0.1187(3) -0.7555(3) -0.16595(8) 0.0668(7) Uani 1.000000 . . .
N6 N -0.0339(2) -0.7918(3) -0.12902(8) 0.0542(6) Uani 1.000000 . . .
C1 C -0.322(2) -0.0895(15) -0.1882(5) 0.166(8) Uani 0.483(17) D U 1
H1a H -0.360(12) -0.045(5) -0.2158(5) 0.249(11) Uiso 0.483(17) GR . 1
H1b H -0.398(9) -0.0995(17) -0.172(3) 0.249(11) Uiso 0.483(17) GR . 1
H1c H -0.247(3) -0.033(4) -0.172(3) 0.249(11) Uiso 0.483(17) GR . 1
C25 C -0.2634(17) -0.2343(13) -0.1964(6) 0.152(7) Uani 0.483(17) D U 1
H25a H -0.2462(17) -0.2436(13) -0.2262(6) 0.182(9) Uiso 0.483(17) R . 1
H25b H -0.1767(17) -0.2565(13) -0.1754(6) 0.182(9) Uiso 0.483(17) R . 1
C3 C -0.3914(7) -0.3225(7) -0.1891(2) 0.138(2) Uani 1.000000 D U .
H3aa H -0.4106(7) -0.3107(7) -0.1597(2) 0.165(2) Uiso 0.483(17) R . 1
H3ab H -0.4774(7) -0.3022(7) -0.2107(2) 0.165(2) Uiso 0.483(17) R . 1
H3bc H -0.515(15) -0.324(13) -0.208(4) 0.207(3) Uiso 0.517(17) R . 2
H3bd H -0.399(14) -0.388(14) -0.155(5) 0.207(3) Uiso 0.517(17) R . 2
C4 C -0.3315(6) -0.4672(6) -0.19573(17) 0.1329(19) Uani 1.000000 D U .
H4a H -0.3138(6) -0.4744(6) -0.22547(17) 0.160(2) Uiso 1.000000 R . .
H4b H -0.2407(6) -0.4793(6) -0.17547(17) 0.160(2) Uiso 1.000000 R . .
C26 C -0.4320(4) -0.5801(6) -0.18827(16) 0.1165(15) Uani 1.000000 D U .
H26a H -0.4485(4) -0.5737(6) -0.15838(16) 0.1398(18) Uiso 1.000000 R . .
H26b H -0.5232(4) -0.5670(6) -0.20821(16) 0.1398(18) Uiso 1.000000 R . .
C6 C -0.3731(4) -0.7267(5) -0.19563(13) 0.1008(13) Uani 1.000000 D U .
H6a H -0.3411(4) -0.7283(5) -0.22353(13) 0.1210(15) Uiso 1.000000 R . .
H6b H -0.4489(4) -0.7955(5) -0.19704(13) 0.1210(15) Uiso 1.000000 R . .
C7 C 0.9799(12) -0.3779(14) -0.0588(4) 0.210(4) Uani 0.761(13) D U 1
H7a H 0.981(5) -0.372(11) -0.0897(4) 0.315(7) Uiso 0.761(13) GR . 1
H7b H 0.990(6) -0.286(5) -0.046(3) 0.315(7) Uiso 0.761(13) GR . 1
H7c H 1.0577(14) -0.436(6) -0.044(3) 0.315(7) Uiso 0.761(13) GR . 1
C8 C 0.8362(11) -0.4423(12) -0.0524(5) 0.204(4) Uani 0.761(13) D U 1
H8a H 0.7936(11) -0.5016(12) -0.0770(5) 0.245(5) Uiso 0.761(13) R . 1
H8b H 0.8461(11) -0.4944(12) -0.0251(5) 0.245(5) Uiso 0.761(13) R . 1
C9 C 0.7524(9) -0.3060(13) -0.0512(5) 0.164(3) Uani 0.786(18) D U 1
H9a H 0.7931(9) -0.2483(13) -0.0260(5) 0.197(4) Uiso 0.786(18) R . 1
H9b H 0.7457(9) -0.2522(13) -0.0781(5) 0.197(4) Uiso 0.786(18) R . 1
C10 C 0.6058(6) -0.3695(7) -0.0466(2) 0.1427(19) Uani 1.000000 D U .
H10a H 0.5772(6) -0.4428(7) -0.0682(2) 0.171(2) Uiso 0.786(18) R . 1
H10b H 0.6104(6) -0.4082(7) -0.0174(2) 0.171(2) Uiso 0.786(18) R . 1
H10c H 0.5701(6) -0.4270(7) -0.0252(2) 0.171(2) Uiso 0.214(18) R . 2
H10d H 0.5858(6) -0.4220(7) -0.0739(2) 0.171(2) Uiso 0.214(18) R . 2
C11 C 0.5039(5) -0.2498(5) -0.05448(16) 0.1127(16) Uani 1.000000 D . .
H11a H 0.5331(5) -0.1793(5) -0.03196(16) 0.1353(19) Uiso 1.000000 R . .
H11b H 0.5075(5) -0.2078(5) -0.08278(16) 0.1353(19) Uiso 1.000000 R . .
C12 C 0.3537(5) -0.2936(4) -0.05397(13) 0.0834(11) Uani 1.000000 D . .
H12a H 0.2936(5) -0.2108(4) -0.05572(13) 0.1001(13) Uiso 1.000000 R . .
H12b H 0.3512(5) -0.3400(4) -0.02626(13) 0.1001(13) Uiso 1.000000 R . .
C13 C 0.2416(3) -0.3563(3) -0.13316(10) 0.0597(7) Uani 1.000000 . . .
C14 C 0.2240(4) -0.2302(3) -0.15645(13) 0.0777(10) Uani 1.000000 . . .
H14 H 0.2529(4) -0.1445(3) -0.14333(13) 0.0933(12) Uiso 1.000000 R . .
C15 C 0.1616(5) -0.2417(4) -0.19967(14) 0.0872(11) Uani 1.000000 . . .
H15 H 0.1492(5) -0.1608(4) -0.21675(14) 0.1047(14) Uiso 1.000000 R . .
C16 C 0.1155(5) -0.3687(4) -0.21967(12) 0.0856(11) Uani 1.000000 . . .
H16 H 0.0721(5) -0.3694(4) -0.24931(12) 0.1027(13) Uiso 1.000000 R . .
C17 C 0.1321(4) -0.4925(4) -0.19691(11) 0.0692(8) Uani 1.000000 . . .
H17 H 0.1018(4) -0.5775(4) -0.21020(11) 0.0831(10) Uiso 1.000000 R . .
C18 C 0.1978(3) -0.4832(3) -0.15237(9) 0.0548(7) Uani 1.000000 . . .
C19 C -0.1161(3) -0.8232(3) -0.09854(9) 0.0547(7) Uani 1.000000 . . .
C20 C -0.0794(3) -0.8669(4) -0.05470(10) 0.0653(8) Uani 1.000000 . . .
H20 H 0.0155(3) -0.8789(4) -0.04070(10) 0.0784(10) Uiso 1.000000 R . .
C21 C -0.1903(4) -0.8911(4) -0.03345(12) 0.0797(10) Uani 1.000000 . . .
H21 H -0.1700(4) -0.9196(4) -0.00417(12) 0.0956(12) Uiso 1.000000 R . .
C22 C -0.3332(4) -0.8742(4) -0.05441(13) 0.0832(11) Uani 1.000000 . . .
H22 H -0.4048(4) -0.8933(4) -0.03866(13) 0.0999(13) Uiso 1.000000 R . .
C23 C -0.3713(3) -0.8313(4) -0.09642(13) 0.0782(10) Uani 1.000000 . . .
H23 H -0.4667(3) -0.8192(4) -0.11002(13) 0.0938(12) Uiso 1.000000 R . .
C24 C -0.2582(3) -0.8061(4) -0.11849(10) 0.0625(8) Uani 1.000000 . . .
C2a C -0.187(2) -0.154(2) -0.1770(6) 0.206(8) Uani 0.517(17) . U 2
H2aa H -0.183(6) -0.159(16) -0.1457(6) 0.309(13) Uiso 0.517(17) GR . 2
H2ab H -0.117(2) -0.216(11) -0.185(4) 0.309(13) Uiso 0.517(17) GR . 2
H2ac H -0.169(7) -0.060(6) -0.185(4) 0.309(13) Uiso 0.517(17) GR . 2
C1a C -0.320(3) -0.195(2) -0.1983(9) 0.200(9) Uani 0.517(17) . U 2
H1aa H -0.316(3) -0.197(2) -0.2293(9) 0.240(10) Uiso 0.517(17) R . 2
H1ab H -0.384(3) -0.118(2) -0.1947(9) 0.240(10) Uiso 0.517(17) R . 2
C8a C 0.883(4) -0.316(3) -0.0513(11) 0.152(7) Uani 0.239(13) . U 2
H8aa H 0.964(4) -0.286(3) -0.0290(11) 0.182(8) Uiso 0.239(13) R . 2
H8ab H 0.851(4) -0.239(3) -0.0716(11) 0.182(8) Uiso 0.239(13) R . 2
C7a C 0.915(4) -0.463(3) -0.0766(10) 0.150(7) Uani 0.239(13) . U 2
H7aa H 0.835(11) -0.483(13) -0.100(5) 0.226(11) Uiso 0.239(13) GR . 2
H7ab H 1.000(14) -0.453(9) -0.089(7) 0.226(11) Uiso 0.239(13) GR . 2
H7ac H 0.93(2) -0.539(6) -0.0559(19) 0.226(11) Uiso 0.239(13) GR . 2
C9a C 0.767(4) -0.377(5) -0.0325(13) 0.145(5) Uani 0.214(18) . U 2
H9aa H 0.785(4) -0.345(5) -0.0021(13) 0.173(6) Uiso 0.214(18) R . 2
H9ab H 0.787(4) -0.477(5) -0.0310(13) 0.173(6) Uiso 0.214(18) R . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Cl2 Zn1 Cl1 116.29(3) . .
N3 Zn1 Cl1 105.43(7) . .
N3 Zn1 Cl2 112.50(7) . .
N6 Zn1 Cl1 112.17(7) . .
N6 Zn1 Cl2 108.36(7) . .
N6 Zn1 N3 101.06(10) . .
C12 N1 N2 120.3(3) . .
C13 N1 N2 111.0(2) . .
C13 N1 C12 128.8(3) . .
N3 N2 N1 107.8(2) . .
N2 N3 Zn1 121.73(18) . .
C18 N3 Zn1 129.11(19) . .
C18 N3 N2 109.1(2) . .
C6 N4 N5 120.7(3) . .
C24 N4 N5 111.1(2) . .
C24 N4 C6 128.2(3) . .
N6 N5 N4 108.0(2) . .
N5 N6 Zn1 120.00(18) . .
C19 N6 Zn1 131.28(19) . .
C19 N6 N5 108.7(2) . .
C26 C4 C3 111.5(5) . .
C6 C26 C4 111.8(4) . .
C26 C6 N4 111.3(3) . .
C9 C8 C7 98.3(9) . .
C12 C11 C10 112.2(5) . .
C11 C12 N1 112.7(3) . .
C14 C13 N1 132.9(3) . .
C18 C13 N1 104.4(2) . .
C18 C13 C14 122.6(3) . .
C15 C14 C13 115.1(3) . .
C16 C15 C14 123.2(3) . .
C17 C16 C15 121.9(3) . .
C18 C17 C16 115.9(3) . .
C13 C18 N3 107.7(2) . .
C17 C18 N3 131.0(3) . .
C17 C18 C13 121.3(3) . .
C20 C19 N6 131.7(3) . .
C24 C19 N6 107.8(3) . .
C24 C19 C20 120.5(3) . .
C21 C20 C19 116.6(3) . .
C22 C21 C20 122.0(3) . .
C23 C22 C21 122.6(3) . .
C24 C23 C22 115.8(3) . .
C19 C24 N4 104.3(3) . .
C23 C24 N4 133.1(3) . .
C23 C24 C19 122.6(3) . .
C9a C8a C7a 94(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl1 2.2189(10) .
Zn1 Cl2 2.2186(9) .
Zn1 N3 2.038(2) .
Zn1 N6 2.051(2) .
N1 N2 1.330(3) .
N1 C12 1.465(4) .
N1 C13 1.359(4) .
N2 N3 1.310(3) .
N3 C18 1.367(3) .
N4 N5 1.329(4) .
N4 C6 1.466(4) .
N4 C24 1.358(4) .
N5 N6 1.311(3) .
N6 C19 1.371(4) .
C1 C25 1.532(9) .
C25 C3 1.533(9) .
C3 C4 1.524(7) .
C3 C1a 1.45(2) .
C4 C26 1.489(6) .
C26 C6 1.541(6) .
C7 C8 1.546(9) .
C8 C9 1.530(9) .
C9 C10 1.552(8) .
C10 C11 1.488(6) .
C10 C9a 1.51(3) .
C11 C12 1.491(5) .
C13 C14 1.396(4) .
C13 C18 1.378(4) .
C14 C15 1.358(5) .
C15 C16 1.393(6) .
C16 C17 1.369(5) .
C17 C18 1.401(4) .
C19 C20 1.397(4) .
C19 C24 1.382(4) .
C20 C21 1.367(4) .
C21 C22 1.397(5) .
C22 C23 1.344(5) .
C23 C24 1.404(4) .
C2a C1a 1.36(3) .
C8a C7a 1.67(4) .
C8a C9a 1.47(4) .
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
Zn1 N3 N2 N1 -176.5(2) . . . .
Zn1 N3 C18 C13 176.7(3) . . . .
Zn1 N3 C18 C17 -1.9(3) . . . .
Zn1 N6 N5 N4 179.7(3) . . . .
Zn1 N6 C19 C20 -0.3(3) . . . .
Zn1 N6 C19 C24 -179.7(3) . . . .
N1 N2 N3 C18 0.4(3) . . . .
N1 C12 C11 C10 -65.5(4) . . . .
N1 C13 C14 C15 -178.4(5) . . . .
N1 C13 C18 N3 -0.6(3) . . . .
N1 C13 C18 C17 178.2(3) . . . .
N2 N3 C18 C13 0.1(3) . . . .
N2 N3 C18 C17 -178.5(3) . . . .
N3 C18 C13 C14 -178.9(3) . . . .
N3 C18 C17 C16 178.8(4) . . . .
N4 N5 N6 C19 -0.6(3) . . . .
N4 C6 C26 C4 71.8(4) . . . .
N4 C24 C19 N6 -0.4(3) . . . .
N4 C24 C19 C20 -179.8(3) . . . .
N4 C24 C23 C22 179.3(5) . . . .
N5 N6 C19 C20 -180.0(3) . . . .
N5 N6 C19 C24 0.6(3) . . . .
N6 C19 C20 C21 -179.2(4) . . . .
N6 C19 C24 C23 179.3(3) . . . .
C25 C3 C4 C26 177.1(8) . . . .
C3 C4 C26 C6 179.1(4) . . . .
C9 C10 C11 C12 176.6(6) . . . .
C10 C9a C8a C7a -100(4) . . . .
C13 C14 C15 C16 1.2(4) . . . .
C13 C18 C17 C16 0.3(4) . . . .
C14 C15 C16 C17 -1.1(5) . . . .
C15 C16 C17 C18 0.2(5) . . . .
C19 C20 C21 C22 0.5(4) . . . .
C19 C24 C23 C22 -0.3(4) . . . .
C20 C21 C22 C23 -1.0(5) . . . .
C21 C22 C23 C24 0.8(5) . . . .
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C25 C1 1 1.5400 0.0100 0.0078
C3 C25 1 1.5400 0.0100 0.0068
C4 C3 1 1.5400 0.0100 0.0162
C26 C4 1 1.5400 0.0100 0.0511
C6 C26 1 1.5400 0.0100 -0.0009
C8 C7 1 1.5400 0.0100 -0.0065
C9 C8 1 1.5400 0.0100 0.0097
C9 C10 1 1.5400 0.0100 -0.0119
C11 C10 1 1.5400 0.0100 0.0525
C12 C11 1 1.5400 0.0100 0.0487
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C1 0.0100
C25 0.0100
C7 0.0100
C8 0.0100
C10 0.0100
C2a 0.0100
C1a 0.0100
C8a 0.0100
C8a 0.0100
C7a 0.0100
C9a 0.0100
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C3 C4 0.0010 0.1727 -0.0006
C26 C6 0.0010 0.1649 0.0009
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C7 C8 0.0100
C7 C8 0.0100
C8 C9 0.0100
C9 C10 0.0100
C10 C9a 0.0100
C2a C1a 0.0100
C8a C7a 0.0100
C8a C7a 0.0100
C8a C9a 0.0100
