#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/82/2218233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218233
loop_
_publ_author_name
'Ali, Hapipah M.'
'Mohamed Mustafa, Mohamed Ibrahim'
'Rizal, Mohd. Razali'
'Ng, Seik Weng'
_publ_section_title
;Dichloridobis(2-{1-[2-(1H-indol-3-yl)ethyliminio]ethyl}phenolate-κO)zinc(II)--2-{1-[2-(1H-indol-3-yl)ethyliminio]ethyl}phenolate
 (1/2)
;
_journal_coeditor_code           SG2225
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m718
_journal_page_last               m719
_journal_paper_doi               10.1107/S1600536808011161
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Cl2 (C18 H18 N2 O)2], 2C18 H18 N2 O'
_chemical_formula_moiety         'C36 H36 Cl2 N4 O2 Zn1, 2(C18 H18 N2 O)'
_chemical_formula_sum            'C72 H72 Cl2 N8 O4 Zn'
_chemical_formula_weight         1249.65
_chemical_name_systematic
;Dichloridobis(2-{1-[2-(1H-indol-3-yl)ethyliminio]ethyl}phenolate-
κO)zinc(II)--2-{1-[2-(1H-indol-3-yl)ethyliminio]ethyl}phenolate
(1/2)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.5660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.8073(4)
_cell_length_b                   9.17540(10)
_cell_length_c                   14.3265(2)
_cell_measurement_reflns_used    8552
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.4
_cell_volume                     3132.68(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36333
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details 'Flack (1983), 3669 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.6205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                6008
_reflns_number_total             7190
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg2225.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3132.67(7)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2218233
_cod_database_fobs_code          2218233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.5000 0.50003(3) 0.0000 0.03995(10) Uani d S 1 . .
Cl Cl1 0.42528(3) 0.63088(6) -0.09253(5) 0.05459(17) Uani d . 1 . .
O O1 0.48035(7) 0.36059(16) 0.08739(12) 0.0449(4) Uani d . 1 . .
O O2 0.42302(10) 0.7684(3) 0.31515(19) 0.0846(7) Uani d . 1 . .
N N1 0.39707(9) 0.1849(2) 0.02989(16) 0.0455(5) Uani d D 1 . .
H H1N 0.4136(10) 0.2679(17) 0.034(2) 0.055 Uiso d D 1 . .
N N2 0.34836(9) 0.5756(2) 0.16913(19) 0.0602(6) Uani d D 1 . .
H H2N 0.3665(11) 0.646(2) 0.2068(19) 0.072 Uiso d D 1 . .
N N3 0.52785(12) 0.7793(3) 0.3958(2) 0.0850(9) Uani d D 1 . .
H H3N 0.4975(11) 0.731(4) 0.388(3) 0.102 Uiso d D 1 . .
N N4 0.67920(12) 0.2805(3) 0.5240(2) 0.0729(7) Uani d D 1 A .
H H4N 0.6967(13) 0.221(3) 0.5714(19) 0.087 Uiso d D 1 . .
C C1 0.51286(10) 0.2466(2) 0.12619(16) 0.0387(5) Uani d . 1 . .
C C2 0.57066(11) 0.2636(3) 0.18025(18) 0.0492(6) Uani d . 1 . .
H H2 0.5858 0.3570 0.1916 0.059 Uiso calc R 1 . .
C C3 0.60560(11) 0.1461(3) 0.2170(2) 0.0541(6) Uani d . 1 . .
H H3 0.6438 0.1611 0.2525 0.065 Uiso calc R 1 . .
C C4 0.58430(10) 0.0056(4) 0.20174(17) 0.0552(6) Uani d . 1 . .
H H4 0.6081 -0.0740 0.2250 0.066 Uiso calc R 1 . .
C C5 0.52764(11) -0.0147(3) 0.15191(17) 0.0499(6) Uani d . 1 . .
H H5 0.5134 -0.1090 0.1424 0.060 Uiso calc R 1 . .
C C6 0.49053(10) 0.1031(2) 0.11484(16) 0.0386(5) Uani d . 1 . .
C C7 0.43083(10) 0.0765(3) 0.06467(18) 0.0424(6) Uani d . 1 . .
C C8 0.40747(13) -0.0742(3) 0.0536(2) 0.0578(7) Uani d . 1 . .
H H8A 0.3680 -0.0695 0.0396 0.087 Uiso calc R 1 . .
H H8B 0.4262 -0.1274 0.1151 0.087 Uiso calc R 1 . .
H H8C 0.4132 -0.1226 -0.0011 0.087 Uiso calc R 1 . .
C C9 0.33622(11) 0.1796(3) -0.0260(2) 0.0558(7) Uani d . 1 . .
H H9A 0.3186 0.1324 0.0148 0.067 Uiso calc R 1 . .
H H9B 0.3277 0.1231 -0.0874 0.067 Uiso calc R 1 . .
C C10 0.31327(11) 0.3332(3) -0.0526(2) 0.0588(7) Uani d . 1 . .
H H10A 0.3338 0.3826 -0.0877 0.071 Uiso calc R 1 . .
H H10B 0.2742 0.3278 -0.0984 0.071 Uiso calc R 1 . .
C C11 0.31755(10) 0.4211(3) 0.03838(19) 0.0480(6) Uani d . 1 . .
C C12 0.35561(10) 0.5266(3) 0.0851(2) 0.0553(7) Uani d . 1 . .
H H12 0.3828 0.5606 0.0629 0.066 Uiso calc R 1 . .
C C13 0.28431(9) 0.4020(2) 0.09671(18) 0.0446(5) Uani d . 1 . .
C C14 0.23988(10) 0.3105(3) 0.0911(2) 0.0571(7) Uani d . 1 . .
H H14 0.2253 0.2449 0.0379 0.069 Uiso calc R 1 . .
C C15 0.21779(12) 0.3177(4) 0.1644(3) 0.0705(9) Uani d . 1 . .
H H15 0.1883 0.2565 0.1604 0.085 Uiso calc R 1 . .
C C16 0.23887(14) 0.4148(4) 0.2439(3) 0.0765(10) Uani d . 1 . .
H H16 0.2231 0.4177 0.2924 0.092 Uiso calc R 1 . .
C C17 0.28259(11) 0.5073(4) 0.2531(2) 0.0671(7) Uani d . 1 . .
H H17 0.2967 0.5719 0.3070 0.081 Uiso calc R 1 . .
C C18 0.30495(9) 0.5006(3) 0.17897(18) 0.0499(5) Uani d . 1 . .
C C19 0.42330(12) 0.9098(3) 0.31308(19) 0.0585(7) Uani d . 1 A .
C C20 0.37283(12) 0.9902(5) 0.2698(2) 0.0741(9) Uani d . 1 . .
H H20 0.3388 0.9407 0.2442 0.089 Uiso calc R 1 . .
C C21 0.37302(18) 1.1387(5) 0.2649(2) 0.0867(12) Uani d . 1 . .
H H21 0.3391 1.1882 0.2358 0.104 Uiso calc R 1 . .
C C22 0.4216(2) 1.2159(5) 0.3016(3) 0.0863(12) Uani d . 1 . .
H H22 0.4210 1.3170 0.2974 0.104 Uiso calc R 1 . .
C C23 0.47149(15) 1.1436(3) 0.3450(2) 0.0668(8) Uani d . 1 A .
H H23 0.5047 1.1968 0.3701 0.080 Uiso calc R 1 . .
C C24 0.47389(10) 0.9900(4) 0.35243(16) 0.0504(6) Uani d . 1 . .
C C25 0.52729(12) 0.9180(4) 0.3974(2) 0.0599(7) Uani d . 1 A .
C C26 0.58061(12) 1.0014(6) 0.4431(2) 0.0827(9) Uani d . 1 . .
H H26A 0.6118 0.9377 0.4533 0.124 Uiso calc R 1 A .
H H26B 0.5834 1.0412 0.5069 0.124 Uiso calc R 1 . .
H H26C 0.5810 1.0793 0.3986 0.124 Uiso calc R 1 . .
C C27 0.5727(6) 0.672(2) 0.4535(10) 0.089(4) Uani d PD 0.50 A 1
H H27A 0.6085 0.7217 0.4843 0.107 Uiso calc PR 0.50 A 1
H H27B 0.5636 0.6270 0.5065 0.107 Uiso calc PR 0.50 A 1
C C28 0.5756(7) 0.560(2) 0.3803(13) 0.070(3) Uani d PD 0.50 A 1
H H28A 0.5819 0.6077 0.3251 0.084 Uiso calc PR 0.50 A 1
H H28B 0.5401 0.5087 0.3524 0.084 Uiso calc PR 0.50 A 1
C C27' 0.5826(6) 0.7006(19) 0.4208(10) 0.089(4) Uani d PD 0.50 A 2
H H27C 0.6029 0.7411 0.3822 0.107 Uiso calc PR 0.50 A 2
H H27D 0.6057 0.7110 0.4921 0.107 Uiso calc PR 0.50 A 2
C C28' 0.5698(6) 0.544(2) 0.3950(14) 0.070(3) Uani d PD 0.50 A 2
H H28C 0.5510 0.5343 0.3223 0.084 Uiso calc PR 0.50 A 2
H H28D 0.5446 0.5093 0.4257 0.084 Uiso calc PR 0.50 A 2
C C29 0.62217(12) 0.4534(3) 0.4312(2) 0.0615(7) Uani d D 1 . .
C C30 0.63045(14) 0.3544(4) 0.5058(2) 0.0734(9) Uani d . 1 A .
H H30 0.6065 0.3392 0.5394 0.088 Uiso calc R 1 . .
C C31 0.66965(11) 0.4438(3) 0.40353(18) 0.0511(6) Uani d . 1 A .
C C32 0.68572(11) 0.5145(3) 0.33287(18) 0.0600(7) Uani d . 1 . .
H H32 0.6629 0.5859 0.2911 0.072 Uiso calc R 1 A .
C C33 0.73566(13) 0.4775(4) 0.3255(2) 0.0691(8) Uani d . 1 A .
H H33 0.7470 0.5266 0.2798 0.083 Uiso calc R 1 . .
C C34 0.76939(14) 0.3683(4) 0.3852(3) 0.0743(9) Uani d . 1 . .
H H34 0.8028 0.3447 0.3782 0.089 Uiso calc R 1 A .
C C35 0.75462(13) 0.2946(3) 0.4541(2) 0.0708(9) Uani d . 1 A .
H H35 0.7772 0.2211 0.4938 0.085 Uiso calc R 1 . .
C C36 0.70474(11) 0.3333(3) 0.4627(2) 0.0547(7) Uani d . 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'
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'
O O 0.0106 0.0060 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O1 . 2_655 99.84(9) yes
O1 Zn1 Cl1 . . 110.51(5) yes
O1 Zn1 Cl1 2_655 2_655 110.51(5) ?
O1 Zn1 Cl1 . 2_655 110.14(5) yes
O1 Zn1 Cl1 2_655 . 110.14(5) ?
Cl1 Zn1 Cl1 . 2_655 114.72(3) yes
C1 O1 Zn1 . . 120.01(14) ?
C7 N1 C9 . . 127.5(2) ?
C7 N1 H1N . . 114(2) ?
C9 N1 H1N . . 118(2) ?
C12 N2 C18 . . 108.7(2) ?
C12 N2 H2N . . 125(2) ?
C18 N2 H2N . . 126(2) ?
C25 N3 C27 . . 130.9(9) ?
C25 N3 C27' . . 119.5(9) ?
C27 N3 C27' . . 25.6(9) ?
C25 N3 H3N . . 120(3) ?
C27 N3 H3N . . 102(3) ?
C27' N3 H3N . . 121(3) ?
C30 N4 C36 . . 109.6(3) ?
C30 N4 H4N . . 130(2) ?
C36 N4 H4N . . 120(2) ?
O1 C1 C2 . . 120.9(2) ?
O1 C1 C6 . . 121.4(2) ?
C2 C1 C6 . . 117.8(2) ?
C3 C2 C1 . . 121.8(2) ?
C3 C2 H2 . . 119.1 ?
C1 C2 H2 . . 119.1 ?
C2 C3 C4 . . 120.5(2) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 119.2(3) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C4 C5 C6 . . 121.9(3) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C5 C6 C1 . . 118.8(2) ?
C5 C6 C7 . . 119.9(2) ?
C1 C6 C7 . . 121.3(2) ?
N1 C7 C6 . . 119.6(2) ?
N1 C7 C8 . . 119.2(2) ?
C6 C7 C8 . . 121.2(2) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9 C10 . . 109.8(2) ?
N1 C9 H9A . . 109.7 ?
C10 C9 H9A . . 109.7 ?
N1 C9 H9B . . 109.7 ?
C10 C9 H9B . . 109.7 ?
H9A C9 H9B . . 108.2 ?
C11 C10 C9 . . 112.9(2) ?
C11 C10 H10A . . 109.0 ?
C9 C10 H10A . . 109.0 ?
C11 C10 H10B . . 109.0 ?
C9 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C12 C11 C13 . . 106.5(2) ?
C12 C11 C10 . . 127.6(3) ?
C13 C11 C10 . . 125.8(2) ?
C11 C12 N2 . . 110.6(2) ?
C11 C12 H12 . . 124.7 ?
N2 C12 H12 . . 124.7 ?
C14 C13 C18 . . 118.0(2) ?
C14 C13 C11 . . 135.1(2) ?
C18 C13 C11 . . 106.9(2) ?
C15 C14 C13 . . 119.9(3) ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C14 C15 C16 . . 120.8(3) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C17 C16 C15 . . 121.6(3) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C18 . . 117.7(3) ?
C16 C17 H17 . . 121.2 ?
C18 C17 H17 . . 121.2 ?
N2 C18 C17 . . 130.8(3) ?
N2 C18 C13 . . 107.3(2) ?
C17 C18 C13 . . 122.0(3) ?
O2 C19 C24 . . 121.6(3) ?
O2 C19 C20 . . 121.2(3) ?
C24 C19 C20 . . 117.2(3) ?
C21 C20 C19 . . 121.5(4) ?
C21 C20 H20 . . 119.3 ?
C19 C20 H20 . . 119.3 ?
C20 C21 C22 . . 121.4(3) ?
C20 C21 H21 . . 119.3 ?
C22 C21 H21 . . 119.3 ?
C21 C22 C23 . . 119.5(4) ?
C21 C22 H22 . . 120.3 ?
C23 C22 H22 . . 120.3 ?
C22 C23 C24 . . 121.6(3) ?
C22 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
C19 C24 C23 . . 118.8(3) ?
C19 C24 C25 . . 121.3(3) ?
C23 C24 C25 . . 119.9(3) ?
N3 C25 C24 . . 117.8(3) ?
N3 C25 C26 . . 120.5(3) ?
C24 C25 C26 . . 121.7(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 N3 . . 107.4(8) ?
C28 C27 H27A . . 110.2 ?
N3 C27 H27A . . 110.2 ?
C28 C27 H27B . . 110.2 ?
N3 C27 H27B . . 110.2 ?
H27A C27 H27B . . 108.5 ?
C27 C28 C29 . . 110.8(10) ?
C27 C28 H28A . . 109.5 ?
C29 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
C29 C28 H28B . . 109.5 ?
H28A C28 H28B . . 108.1 ?
C28' C27' N3 . . 107.8(10) ?
C28' C27' H27C . . 110.2 ?
N3 C27' H27C . . 110.2 ?
C28' C27' H27D . . 110.2 ?
N3 C27' H27D . . 110.2 ?
H27C C27' H27D . . 108.5 ?
C27' C28' C29 . . 111.4(11) ?
C27' C28' H28C . . 109.3 ?
C29 C28' H28C . . 109.3 ?
C27' C28' H28D . . 109.3 ?
C29 C28' H28D . . 109.3 ?
H28C C28' H28D . . 108.0 ?
C30 C29 C31 . . 106.5(3) ?
C30 C29 C28 . . 132.3(8) ?
C31 C29 C28 . . 121.1(8) ?
C30 C29 C28' . . 119.6(8) ?
C31 C29 C28' . . 133.9(8) ?
C28 C29 C28' . . 12.8(15) ?
C29 C30 N4 . . 109.8(3) ?
C29 C30 H30 . . 125.1 ?
N4 C30 H30 . . 125.1 ?
C32 C31 C36 . . 118.1(3) ?
C32 C31 C29 . . 134.4(2) ?
C36 C31 C29 . . 107.5(3) ?
C33 C32 C31 . . 119.4(3) ?
C33 C32 H32 . . 120.3 ?
C31 C32 H32 . . 120.3 ?
C32 C33 C34 . . 121.1(3) ?
C32 C33 H33 . . 119.5 ?
C34 C33 H33 . . 119.5 ?
C35 C34 C33 . . 121.3(3) ?
C35 C34 H34 . . 119.3 ?
C33 C34 H34 . . 119.3 ?
C34 C35 C36 . . 117.6(3) ?
C34 C35 H35 . . 121.2 ?
C36 C35 H35 . . 121.2 ?
N4 C36 C35 . . 131.0(3) ?
N4 C36 C31 . . 106.5(2) ?
C35 C36 C31 . . 122.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 2_655 1.987(2) ?
Zn1 O1 . 1.987(2) yes
Zn1 Cl1 2_655 2.2260(6) ?
Zn1 Cl1 . 2.2260(6) yes
O1 C1 . 1.323(3) ?
O2 C19 . 1.298(4) ?
N1 C7 . 1.290(3) ?
N1 C9 . 1.464(3) ?
N1 H1N . 0.860(10) ?
N2 C12 . 1.363(4) ?
N2 C18 . 1.367(3) ?
N2 H2N . 0.860(10) ?
N3 C25 . 1.273(4) ?
N3 C27 . 1.500(7) ?
N3 C27' . 1.502(7) ?
N3 H3N . 0.870(10) ?
N4 C30 . 1.364(4) ?
N4 C36 . 1.373(4) ?
N4 H4N . 0.860(10) ?
C1 C2 . 1.401(3) ?
C1 C6 . 1.421(3) ?
C2 C3 . 1.374(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.386(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.372(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.406(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.449(3) ?
C7 C8 . 1.492(3) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.520(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.500(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.358(3) ?
C11 C13 . 1.420(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.398(3) ?
C13 C18 . 1.418(4) ?
C14 C15 . 1.374(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.383(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.377(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.391(3) ?
C17 H17 . 0.9300 ?
C19 C24 . 1.414(4) ?
C19 C20 . 1.416(4) ?
C20 C21 . 1.365(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.358(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.367(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.413(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.438(4) ?
C25 C26 . 1.489(5) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.491(9) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 C29 . 1.506(8) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C27' C28' . 1.485(9) ?
C27' H27C . 0.9700 ?
C27' H27D . 0.9700 ?
C28' C29 . 1.502(8) ?
C28' H28C . 0.9700 ?
C28' H28D . 0.9700 ?
C29 C30 . 1.355(4) ?
C29 C31 . 1.428(4) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.392(4) ?
C31 C36 . 1.406(3) ?
C32 C33 . 1.375(4) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.386(4) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.365(5) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.386(4) ?
C35 H35 . 0.9300 ?
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_publ_flag
N1 H1<i>n</i> O1 0.860(10) 1.81(2) 2.557(3) 144(3) yes
N2 H2<i>n</i> O2 0.860(10) 2.010(10) 2.851(3) 164(3) yes
N3 H3<i>n</i> O2 0.870(10) 1.83(3) 2.503(4) 133(4) 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_site_symmetry_1
_geom_torsion
O1 Zn1 O1 C1 2_655 44.94(13)
Cl1 Zn1 O1 C1 2_655 -71.31(16)
Cl1 Zn1 O1 C1 . 160.91(14)
Zn1 O1 C1 C2 . 52.2(3)
Zn1 O1 C1 C6 . -127.91(18)
O1 C1 C2 C3 . -176.8(2)
C6 C1 C2 C3 . 3.3(4)
C1 C2 C3 C4 . -0.2(4)
C2 C3 C4 C5 . -1.9(4)
C3 C4 C5 C6 . 0.7(4)
C4 C5 C6 C1 . 2.4(3)
C4 C5 C6 C7 . -178.6(2)
O1 C1 C6 C5 . 175.8(2)
C2 C1 C6 C5 . -4.3(3)
O1 C1 C6 C7 . -3.1(3)
C2 C1 C6 C7 . 176.7(2)
C9 N1 C7 C6 . 177.4(2)
C9 N1 C7 C8 . -3.4(4)
C5 C6 C7 N1 . -179.3(2)
C1 C6 C7 N1 . -0.3(3)
C5 C6 C7 C8 . 1.5(4)
C1 C6 C7 C8 . -179.5(2)
C7 N1 C9 C10 . -179.8(2)
N1 C9 C10 C11 . -67.5(3)
C9 C10 C11 C12 . 102.8(3)
C9 C10 C11 C13 . -72.5(3)
C13 C11 C12 N2 . -0.2(3)
C10 C11 C12 N2 . -176.2(2)
C18 N2 C12 C11 . 0.5(3)
C12 C11 C13 C14 . -178.4(3)
C10 C11 C13 C14 . -2.3(4)
C12 C11 C13 C18 . -0.1(3)
C10 C11 C13 C18 . 176.0(2)
C18 C13 C14 C15 . -0.3(3)
C11 C13 C14 C15 . 177.8(3)
C13 C14 C15 C16 . 0.1(4)
C14 C15 C16 C17 . -0.2(4)
C15 C16 C17 C18 . 0.3(4)
C12 N2 C18 C17 . 177.8(3)
C12 N2 C18 C13 . -0.5(3)
C16 C17 C18 N2 . -178.6(3)
C16 C17 C18 C13 . -0.5(4)
C14 C13 C18 N2 . 179.0(2)
C11 C13 C18 N2 . 0.4(3)
C14 C13 C18 C17 . 0.5(4)
C11 C13 C18 C17 . -178.1(2)
O2 C19 C20 C21 . -178.1(3)
C24 C19 C20 C21 . 0.9(4)
C19 C20 C21 C22 . -0.2(5)
C20 C21 C22 C23 . -0.3(5)
C21 C22 C23 C24 . 0.1(5)
O2 C19 C24 C23 . 178.0(3)
C20 C19 C24 C23 . -1.1(4)
O2 C19 C24 C25 . -0.6(4)
C20 C19 C24 C25 . -179.7(2)
C22 C23 C24 C19 . 0.6(4)
C22 C23 C24 C25 . 179.2(3)
C27 N3 C25 C24 . -165.0(6)
C27' N3 C25 C24 . 166.8(6)
C27 N3 C25 C26 . 15.9(8)
C27' N3 C25 C26 . -12.3(7)
C19 C24 C25 N3 . 3.7(4)
C23 C24 C25 N3 . -174.9(3)
C19 C24 C25 C26 . -177.3(2)
C23 C24 C25 C26 . 4.2(4)
C25 N3 C27 C28 . -135.0(9)
C27' N3 C27 C28 . -63(3)
N3 C27 C28 C29 . 176.6(14)
C25 N3 C27' C28' . -169.8(9)
C27 N3 C27' C28' . 66(4)
N3 C27' C28' C29 . -171.8(10)
C27 C28 C29 C30 . 64.7(16)
C27 C28 C29 C31 . -114.6(11)
C27 C28 C29 C28' . 69(7)
C27' C28' C29 C30 . 113.1(11)
C27' C28' C29 C31 . -67.4(16)
C27' C28' C29 C28 . -64(7)
C31 C29 C30 N4 . -2.0(3)
C28 C29 C30 N4 . 178.6(12)
C28' C29 C30 N4 . 177.6(10)
C36 N4 C30 C29 . 1.6(4)
C30 C29 C31 C32 . 179.5(3)
C28 C29 C31 C32 . -1.0(11)
C28' C29 C31 C32 . 0.0(13)
C30 C29 C31 C36 . 1.6(3)
C28 C29 C31 C36 . -178.9(10)
C28' C29 C31 C36 . -177.9(12)
C36 C31 C32 C33 . -2.0(4)
C29 C31 C32 C33 . -179.8(3)
C31 C32 C33 C34 . 1.9(4)
C32 C33 C34 C35 . -0.7(5)
C33 C34 C35 C36 . -0.3(5)
C30 N4 C36 C35 . 179.4(3)
C30 N4 C36 C31 . -0.6(3)
C34 C35 C36 N4 . -179.9(3)
C34 C35 C36 C31 . 0.1(4)
C32 C31 C36 N4 . -179.0(2)
C29 C31 C36 N4 . -0.6(3)
C32 C31 C36 C35 . 1.1(4)
C29 C31 C36 C35 . 179.4(3)
