#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:56:46 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/00/7160071.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_7160071
loop_
_publ_author_name
'Jana, Debashis'
'Roy, Sima'
'Naskar, Srijita'
'Halder, Supriyo'
'Kanrar, Gopal'
'Pramanik, Kausikisankar'
_publ_section_title
;
 Potent pincer-zinc catalyzed homogeneous α-alkylation and
 Friedländer quinoline synthesis reaction of secondary
 alcohols/ketones with primary alcohols.
;
_journal_issue                   31
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6393
_journal_page_last               6408
_journal_paper_doi               10.1039/d4ob00988f
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         '2(C17 H13 Cl2 N5 Zn)'
_chemical_formula_sum            'C34 H26 Cl4 N10 Zn2'
_chemical_formula_weight         847.19
_chemical_name_systematic        Crystal
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2739(4)
_cell_length_b                   13.0215(4)
_cell_length_c                   41.0373(12)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.41
_cell_volume                     7093.1(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST SCXRD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            258535
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.733
_diffrn_reflns_theta_min         2.405
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.5635
_exptl_absorpt_correction_T_min  0.2689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1330 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.4772.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+5.3379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8215
_reflns_number_total             9139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00988f2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7160068--7160071.cif.'
_cod_database_code               7160071
_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   0.728
_shelx_estimated_absorpt_t_min   0.484
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C -0.2373(2) 0.32182(19) 0.58223(6) 0.0522(6) Uani 1 1 d . . . . .
H1 H -0.213849 0.299639 0.602393 0.063 Uiso 1 1 calc R U . . .
C2 C -0.3384(2) 0.3459(2) 0.57885(7) 0.0609(7) Uani 1 1 d . . . . .
H2 H -0.381798 0.340507 0.596553 0.073 Uiso 1 1 calc R U . . .
C3 C -0.37373(19) 0.37788(19) 0.54920(7) 0.0578(7) Uani 1 1 d . . . . .
H3 H -0.441719 0.392741 0.546429 0.069 Uiso 1 1 calc R U . . .
C4 C -0.30728(17) 0.38785(17) 0.52335(6) 0.0477(5) Uani 1 1 d . . . . .
H4 H -0.329079 0.410260 0.503015 0.057 Uiso 1 1 calc R U . . .
C5 C -0.20731(16) 0.36325(15) 0.52888(5) 0.0386(4) Uani 1 1 d . . . . .
C6 C 0.02512(16) 0.37571(15) 0.48643(5) 0.0361(4) Uani 1 1 d . . . . .
C7 C 0.00198(19) 0.40907(18) 0.45509(5) 0.0446(5) Uani 1 1 d . . . . .
H7 H -0.064592 0.420825 0.449091 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0790(2) 0.42453(18) 0.43300(6) 0.0522(6) Uani 1 1 d . . . . .
H8 H 0.064150 0.445485 0.411876 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1782(2) 0.40899(17) 0.44214(6) 0.0507(6) Uani 1 1 d . . . . .
H9 H 0.229312 0.419956 0.427055 0.061 Uiso 1 1 calc R U . . .
C10 C 0.20232(18) 0.37765(16) 0.47311(6) 0.0437(5) Uani 1 1 d . . . . .
H10 H 0.269387 0.368778 0.479027 0.052 Uiso 1 1 calc R U . . .
C11 C 0.12578(16) 0.35917(15) 0.49566(5) 0.0360(4) Uani 1 1 d . . . . .
C12 C 0.26431(17) 0.2631(2) 0.56334(5) 0.0471(5) Uani 1 1 d . . . . .
C13 C 0.3481(2) 0.2980(2) 0.58053(7) 0.0631(7) Uani 1 1 d . . . . .
H13 H 0.379080 0.359428 0.574720 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3848(2) 0.2408(3) 0.60630(7) 0.0737(9) Uani 1 1 d . . . . .
H14 H 0.438974 0.265338 0.618390 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3424(2) 0.1485(3) 0.61419(7) 0.0708(9) Uani 1 1 d . . . . .
H15 H 0.368156 0.110047 0.631381 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2618(2) 0.1128(3) 0.59666(7) 0.0670(8) Uani 1 1 d . . . . .
H16 H 0.233664 0.049406 0.601800 0.080 Uiso 1 1 calc R U . . .
C17 C 0.22162(18) 0.1703(2) 0.57129(6) 0.0544(6) Uani 1 1 d . . . . .
H17 H 0.166167 0.146192 0.559748 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl -0.02771(5) 0.11891(5) 0.54190(2) 0.05893(16) Uani 1 1 d . . . . .
Cl2 Cl 0.03869(6) 0.34768(6) 0.60216(2) 0.06561(19) Uani 1 1 d . . . . .
N1 N -0.17223(14) 0.32937(14) 0.55746(4) 0.0412(4) Uani 1 1 d . . . . .
N2 N -0.13789(13) 0.37951(13) 0.50302(4) 0.0387(4) Uani 1 1 d . . . . .
N3 N -0.04834(13) 0.35824(12) 0.51063(4) 0.0340(3) Uani 1 1 d . . . . .
N4 N 0.14474(13) 0.31535(13) 0.52702(4) 0.0377(4) Uani 1 1 d . . . . .
N5 N 0.23547(14) 0.32170(16) 0.53559(5) 0.0479(4) Uani 1 1 d . . . . .
Zn1 Zn -0.01465(2) 0.28441(2) 0.55545(2) 0.04143(7) Uani 1 1 d . . . . .
C18 C -0.0883(2) 0.4409(2) 0.67606(6) 0.0540(6) Uani 1 1 d . . . . .
H18 H -0.073284 0.463848 0.655144 0.065 Uiso 1 1 calc R U . . .
C19 C -0.0998(2) 0.3367(2) 0.68125(7) 0.0600(7) Uani 1 1 d . . . . .
H19 H -0.092941 0.290637 0.664081 0.072 Uiso 1 1 calc R U . . .
C20 C -0.12147(19) 0.30212(19) 0.71200(7) 0.0556(6) Uani 1 1 d . . . . .
H20 H -0.128904 0.232229 0.715994 0.067 Uiso 1 1 calc R U . . .
C21 C -0.13213(16) 0.37234(18) 0.73697(6) 0.0466(5) Uani 1 1 d . . . . .
H21 H -0.146837 0.350996 0.758072 0.056 Uiso 1 1 calc R U . . .
C22 C -0.12034(15) 0.47512(17) 0.72972(5) 0.0384(4) Uani 1 1 d . . . . .
C23 C -0.13337(14) 0.71527(17) 0.77048(5) 0.0374(4) Uani 1 1 d . . . . .
C24 C -0.15059(18) 0.6928(2) 0.80327(5) 0.0488(5) Uani 1 1 d . . . . .
H24 H -0.153221 0.624994 0.810290 0.059 Uiso 1 1 calc R U . . .
C25 C -0.1636(2) 0.7715(2) 0.82504(6) 0.0588(7) Uani 1 1 d . . . . .
H25 H -0.174584 0.757129 0.846950 0.071 Uiso 1 1 calc R U . . .
C26 C -0.1604(2) 0.8727(2) 0.81444(6) 0.0570(6) Uani 1 1 d . . . . .
H26 H -0.170419 0.925495 0.829361 0.068 Uiso 1 1 calc R U . . .
C27 C -0.14265(17) 0.89640(19) 0.78224(6) 0.0473(5) Uani 1 1 d . . . . .
H27 H -0.140330 0.964522 0.775479 0.057 Uiso 1 1 calc R U . . .
C28 C -0.12823(14) 0.81722(17) 0.75994(5) 0.0376(4) Uani 1 1 d . . . . .
C29 C -0.08144(18) 0.95596(16) 0.68701(5) 0.0423(5) Uani 1 1 d . . . . .
C30 C -0.1352(2) 1.03022(19) 0.67010(7) 0.0565(6) Uani 1 1 d . . . . .
H30 H -0.196225 1.054333 0.678166 0.068 Uiso 1 1 calc R U . . .
C31 C -0.0969(3) 1.0681(2) 0.64110(7) 0.0667(8) Uani 1 1 d . . . . .
H31 H -0.134554 1.114594 0.628952 0.080 Uiso 1 1 calc R U . . .
C32 C -0.0045(3) 1.0376(2) 0.63017(7) 0.0662(8) Uani 1 1 d . . . . .
H32 H 0.021293 1.064959 0.610978 0.079 Uiso 1 1 calc R U . . .
C33 C 0.0509(2) 0.9661(2) 0.64760(7) 0.0591(6) Uani 1 1 d . . . . .
H33 H 0.114434 0.946699 0.640305 0.071 Uiso 1 1 calc R U . . .
C34 C 0.01197(18) 0.92355(18) 0.67583(6) 0.0478(5) Uani 1 1 d . . . . .
H34 H 0.048004 0.873803 0.687175 0.057 Uiso 1 1 calc R U . . .
Cl3 Cl -0.15160(6) 0.71260(5) 0.65411(2) 0.06023(17) Uani 1 1 d . . . . .
Cl4 Cl 0.09947(4) 0.67034(5) 0.70378(2) 0.05334(14) Uani 1 1 d . . . . .
N6 N -0.09779(14) 0.50979(14) 0.69983(4) 0.0420(4) Uani 1 1 d . . . . .
N7 N -0.13361(13) 0.54745(14) 0.75526(4) 0.0409(4) Uani 1 1 d . . . . .
N8 N -0.12124(12) 0.63907(13) 0.74632(4) 0.0360(3) Uani 1 1 d . . . . .
N9 N -0.10059(13) 0.83600(13) 0.72678(4) 0.0375(4) Uani 1 1 d . . . . .
N10 N -0.12207(15) 0.92534(15) 0.71748(5) 0.0454(4) Uani 1 1 d . . . . .
Zn2 Zn -0.06680(2) 0.67311(2) 0.69872(2) 0.04104(7) Uani 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'
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
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 N2 117.7(2) . . ?
N1 C5 C4 123.7(2) . . ?
N1 C5 N2 118.58(19) . . ?
C7 C6 C11 120.4(2) . . ?
C7 C6 N3 123.3(2) . . ?
C11 C6 N3 116.28(17) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 N4 118.10(17) . . ?
C10 C11 C6 119.1(2) . . ?
C10 C11 N4 122.5(2) . . ?
C13 C12 N5 116.4(2) . . ?
C17 C12 C13 119.7(2) . . ?
C17 C12 N5 123.4(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 119.6(3) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C1 N1 Zn1 129.09(17) . . ?
C5 N1 C1 117.8(2) . . ?
C5 N1 Zn1 113.01(14) . . ?
N3 N2 C5 113.20(17) . . ?
C6 N3 Zn1 122.51(13) . . ?
N2 N3 C6 116.26(17) . . ?
N2 N3 Zn1 120.86(13) . . ?
C11 N4 Zn1 110.01(12) . . ?
N5 N4 C11 113.19(18) . . ?
N5 N4 Zn1 134.84(15) . . ?
N4 N5 C12 116.49(19) . . ?
Cl1 Zn1 N4 96.16(5) . . ?
Cl2 Zn1 Cl1 127.07(3) . . ?
Cl2 Zn1 N4 94.31(5) . . ?
N1 Zn1 Cl1 101.23(5) . . ?
N1 Zn1 Cl2 100.10(5) . . ?
N1 Zn1 N4 143.61(6) . . ?
N3 Zn1 Cl1 101.82(5) . . ?
N3 Zn1 Cl2 130.70(5) . . ?
N3 Zn1 N1 73.04(7) . . ?
N3 Zn1 N4 72.23(6) . . ?
C19 C18 H18 118.7 . . ?
N6 C18 H18 118.7 . . ?
N6 C18 C19 122.5(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.1(2) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 N7 118.0(2) . . ?
N6 C22 C21 123.3(2) . . ?
N6 C22 N7 118.65(19) . . ?
C24 C23 C28 120.3(2) . . ?
C24 C23 N8 123.3(2) . . ?
C28 C23 N8 116.41(18) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 N9 117.97(18) . . ?
C27 C28 C23 119.6(2) . . ?
C27 C28 N9 122.3(2) . . ?
C30 C29 C34 120.4(2) . . ?
C30 C29 N10 116.2(2) . . ?
C34 C29 N10 123.1(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 120.4 . . ?
C33 C34 C29 119.2(2) . . ?
C33 C34 H34 120.4 . . ?
C18 N6 C22 117.7(2) . . ?
C18 N6 Zn2 128.87(17) . . ?
C22 N6 Zn2 113.09(14) . . ?
N8 N7 C22 113.41(17) . . ?
C23 N8 Zn2 122.45(13) . . ?
N7 N8 C23 116.52(17) . . ?
N7 N8 Zn2 120.59(14) . . ?
C28 N9 Zn2 110.21(13) . . ?
N10 N9 C28 112.88(18) . . ?
N10 N9 Zn2 134.32(14) . . ?
N9 N10 C29 116.19(19) . . ?
Cl3 Zn2 Cl4 126.05(3) . . ?
Cl3 Zn2 N9 95.42(5) . . ?
Cl4 Zn2 N9 98.75(4) . . ?
N6 Zn2 Cl3 98.58(5) . . ?
N6 Zn2 Cl4 99.85(5) . . ?
N6 Zn2 N9 143.48(6) . . ?
N8 Zn2 Cl3 129.46(5) . . ?
N8 Zn2 Cl4 104.40(5) . . ?
N8 Zn2 N6 73.26(7) . . ?
N8 Zn2 N9 71.80(6) . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.385(4) . ?
C1 N1 1.337(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 N1 1.337(3) . ?
C5 N2 1.421(3) . ?
C6 C7 1.392(3) . ?
C6 C11 1.405(3) . ?
C6 N3 1.410(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(3) . ?
C11 N4 1.430(3) . ?
C12 C13 1.393(3) . ?
C12 C17 1.374(4) . ?
C12 N5 1.423(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9300 . ?
Cl1 Zn1 2.2324(7) . ?
Cl2 Zn1 2.2031(7) . ?
N1 Zn1 2.1736(19) . ?
N2 N3 1.260(2) . ?
N3 Zn1 2.1231(17) . ?
N4 N5 1.257(3) . ?
N4 Zn1 2.4493(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C18 N6 1.331(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C22 N6 1.341(3) . ?
C22 N7 1.420(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.398(3) . ?
C23 N8 1.412(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(3) . ?
C28 N9 1.430(3) . ?
C29 C30 1.388(3) . ?
C29 C34 1.388(3) . ?
C29 N10 1.419(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9300 . ?
Cl3 Zn2 2.2098(6) . ?
Cl4 Zn2 2.2171(6) . ?
N6 Zn2 2.1665(19) . ?
N7 N8 1.259(2) . ?
N8 Zn2 2.1292(16) . ?
N9 N10 1.257(3) . ?
N9 Zn2 2.4548(18) . ?
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
C1 C2 C3 C4 -1.6(4) . . . . ?
C2 C1 N1 C5 1.2(4) . . . . ?
C2 C1 N1 Zn1 -174.30(19) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C3 C4 C5 N2 -176.2(2) . . . . ?
C4 C5 N1 C1 -2.0(3) . . . . ?
C4 C5 N1 Zn1 174.24(17) . . . . ?
C4 C5 N2 N3 177.76(19) . . . . ?
C5 N2 N3 C6 -178.03(16) . . . . ?
C5 N2 N3 Zn1 8.7(2) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C6 C11 N4 N5 -167.12(19) . . . . ?
C6 C11 N4 Zn1 -0.6(2) . . . . ?
C7 C6 C11 C10 0.7(3) . . . . ?
C7 C6 C11 N4 -173.96(18) . . . . ?
C7 C6 N3 N2 -3.5(3) . . . . ?
C7 C6 N3 Zn1 169.63(16) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C10 C11 C6 -1.7(3) . . . . ?
C9 C10 C11 N4 172.70(19) . . . . ?
C10 C11 N4 N5 18.4(3) . . . . ?
C10 C11 N4 Zn1 -175.03(16) . . . . ?
C11 C6 C7 C8 0.8(3) . . . . ?
C11 C6 N3 N2 175.50(18) . . . . ?
C11 C6 N3 Zn1 -11.4(2) . . . . ?
C11 N4 N5 C12 -168.32(18) . . . . ?
C12 C13 C14 C15 2.7(4) . . . . ?
C13 C12 C17 C16 0.7(4) . . . . ?
C13 C12 N5 N4 -155.4(2) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 C12 1.1(4) . . . . ?
C17 C12 C13 C14 -2.6(4) . . . . ?
C17 C12 N5 N4 32.2(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N1 C5 N2 N3 0.5(3) . . . . ?
N2 C5 N1 C1 175.10(19) . . . . ?
N2 C5 N1 Zn1 -8.7(2) . . . . ?
N3 C6 C7 C8 179.8(2) . . . . ?
N3 C6 C11 C10 -178.35(18) . . . . ?
N3 C6 C11 N4 7.0(3) . . . . ?
N5 C12 C13 C14 -175.2(2) . . . . ?
N5 C12 C17 C16 172.8(2) . . . . ?
Zn1 N4 N5 C12 29.7(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C18 N6 C22 -0.6(4) . . . . ?
C19 C18 N6 Zn2 172.3(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 N6 -0.9(3) . . . . ?
C20 C21 C22 N7 178.6(2) . . . . ?
C21 C22 N6 C18 1.2(3) . . . . ?
C21 C22 N6 Zn2 -172.80(17) . . . . ?
C21 C22 N7 N8 179.93(19) . . . . ?
C22 N7 N8 C23 179.95(16) . . . . ?
C22 N7 N8 Zn2 -7.5(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C23 C28 N9 N10 163.29(19) . . . . ?
C23 C28 N9 Zn2 -1.2(2) . . . . ?
C24 C23 C28 C27 -1.4(3) . . . . ?
C24 C23 C28 N9 173.93(19) . . . . ?
C24 C23 N8 N7 4.8(3) . . . . ?
C24 C23 N8 Zn2 -167.61(16) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 0.9(3) . . . . ?
C26 C27 C28 N9 -174.3(2) . . . . ?
C27 C28 N9 N10 -21.5(3) . . . . ?
C27 C28 N9 Zn2 174.08(16) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C28 C23 N8 N7 -174.66(18) . . . . ?
C28 C23 N8 Zn2 13.0(2) . . . . ?
C28 N9 N10 C29 169.26(18) . . . . ?
C29 C30 C31 C32 -4.1(4) . . . . ?
C30 C29 C34 C33 0.0(4) . . . . ?
C30 C29 N10 N9 153.2(2) . . . . ?
C30 C31 C32 C33 1.8(5) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C32 C33 C34 C29 -2.2(4) . . . . ?
C34 C29 C30 C31 3.1(4) . . . . ?
C34 C29 N10 N9 -33.9(3) . . . . ?
N6 C18 C19 C20 -0.3(4) . . . . ?
N6 C22 N7 N8 -0.5(3) . . . . ?
N7 C22 N6 C18 -178.3(2) . . . . ?
N7 C22 N6 Zn2 7.7(2) . . . . ?
N8 C23 C24 C25 -178.7(2) . . . . ?
N8 C23 C28 C27 178.01(18) . . . . ?
N8 C23 C28 N9 -6.6(3) . . . . ?
N10 C29 C30 C31 176.3(2) . . . . ?
N10 C29 C34 C33 -172.7(2) . . . . ?
Zn2 N9 N10 C29 -31.3(3) . . . . ?
