#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/69/2216904.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_2216904
loop_
_publ_author_name
'Huilu Wu'
'Ruirui Yun'
'Jian Ding'
'Jingkun Yuan'
_publ_section_title
;
 Salicylato[tris(N-methylbenzimidazol-2-ylmethyl)amine]zinc(II)
 perchlorate dimethylformamide sesquisolvate
;
_journal_coeditor_code           BI2253
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m128
_journal_page_last               m128
_journal_paper_doi               10.1107/S1600536807064902
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn (C7 H5 O3) (C27 H27 N7)] Cl O4, 1.5C3 H7 N O'
_chemical_formula_moiety         'C34 H32 N7 O3 Zn +, Cl O4 -, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C38.5 H42.5 Cl N8.5 O8.5 Zn'
_chemical_formula_weight         861.13
_chemical_name_systematic
;
Salicylato[tris(N-methylbenzimidazol-2-ylmethyl)amine]zinc(II)
perchlorate dimethylformamide sesquisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7110(7)
_cell_length_b                   11.4499(3)
_cell_length_c                   25.1395(6)
_cell_measurement_reflns_used    30068
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_volume                     7777.4(3)
_computing_cell_refinement       'RAPID-AUTO  (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO  (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37173
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+15.4526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                7743
_reflns_number_total             8884
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2253.cif
_cod_data_source_block           I
_cod_original_cell_volume        7777.3(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C38.50 H42.50 Cl N8.50 O8.50 Zn'
_cod_database_code               2216904
_cod_database_fobs_code          2216904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 Zn 0.642944(9) 0.84620(2) 0.589173(10) 0.02240(10) Uani d . 1 . .
O O1 0.68899(7) 0.98268(15) 0.60013(8) 0.0327(4) Uani d . 1 . .
O O2 0.63215(7) 1.11523(17) 0.60677(8) 0.0335(4) Uani d . 1 . .
O O3 0.65424(8) 1.33229(17) 0.61367(10) 0.0452(5) Uani d . 1 . .
H H3 0.6356 1.2737 0.6080 0.068 Uiso calc R 1 . .
N N1 0.69813(7) 0.73107(17) 0.57875(7) 0.0241(4) Uani d . 1 . .
N N2 0.72204(8) 0.58518(18) 0.53190(8) 0.0277(4) Uani d . 1 . .
N N3 0.61492(7) 0.80785(19) 0.65594(8) 0.0274(4) Uani d . 1 . .
N N4 0.58855(8) 0.6825(2) 0.71070(9) 0.0326(5) Uani d . 1 . .
N N5 0.58658(7) 0.87034(17) 0.52174(8) 0.0246(4) Uani d . 1 . .
N N6 0.51398(7) 0.81871(19) 0.46920(8) 0.0283(4) Uani d . 1 . .
N N7 0.60436(7) 0.65516(17) 0.57040(8) 0.0265(4) Uani d . 1 . .
C C1 0.63200(9) 0.5940(2) 0.53531(10) 0.0296(5) Uani d . 1 . .
H H1A 0.6167 0.6093 0.4965 0.036 Uiso calc R 1 . .
H H1B 0.6313 0.5088 0.5417 0.036 Uiso calc R 1 . .
C C2 0.68426(9) 0.6371(2) 0.54853(9) 0.0258(5) Uani d . 1 . .
C C3 0.71939(11) 0.4822(2) 0.49674(11) 0.0370(6) Uani d . 1 . .
H H3A 0.6863 0.4772 0.4728 0.056 Uiso calc R 1 . .
H H3B 0.7258 0.4118 0.5194 0.056 Uiso calc R 1 . .
H H3C 0.7442 0.4889 0.4746 0.056 Uiso calc R 1 . .
C C4 0.76425(9) 0.6482(2) 0.55369(10) 0.0278(5) Uani d . 1 . .
C C5 0.81354(10) 0.6319(2) 0.55133(11) 0.0358(6) Uani d . 1 . .
H H5A 0.8234 0.5697 0.5311 0.043 Uiso calc R 1 . .
C C6 0.84742(10) 0.7109(3) 0.57999(12) 0.0390(6) Uani d . 1 . .
H H6A 0.8814 0.7026 0.5795 0.047 Uiso calc R 1 . .
C C7 0.83287(9) 0.8028(3) 0.60969(11) 0.0343(5) Uani d . 1 . .
H H7A 0.8572 0.8554 0.6288 0.041 Uiso calc R 1 . .
C C8 0.78364(9) 0.8186(2) 0.61178(10) 0.0286(5) Uani d . 1 . .
H H8A 0.7738 0.8809 0.6320 0.034 Uiso calc R 1 . .
C C9 0.74914(8) 0.7397(2) 0.58307(9) 0.0246(4) Uani d . 1 . .
C C10 0.60888(10) 0.6025(2) 0.62449(10) 0.0320(5) Uani d . 1 . .
H H10A 0.6415 0.5638 0.6362 0.038 Uiso calc R 1 . .
H H10B 0.5827 0.5431 0.6233 0.038 Uiso calc R 1 . .
C C11 0.60377(9) 0.6977(2) 0.66370(10) 0.0286(5) Uani d . 1 . .
C C12 0.57507(12) 0.5739(3) 0.73413(13) 0.0446(7) Uani d . 1 . .
H H12A 0.5709 0.5118 0.7066 0.067 Uiso calc R 1 . .
H H12B 0.5439 0.5848 0.7459 0.067 Uiso calc R 1 . .
H H12C 0.6013 0.5520 0.7656 0.067 Uiso calc R 1 . .
C C13 0.59040(9) 0.7902(3) 0.73574(10) 0.0337(5) Uani d . 1 . .
C C14 0.57910(12) 0.8243(3) 0.78500(12) 0.0449(7) Uani d . 1 . .
H H14A 0.5673 0.7702 0.8078 0.054 Uiso calc R 1 . .
C C15 0.58600(15) 0.9400(3) 0.79865(13) 0.0559(9) Uani d . 1 . .
H H15A 0.5792 0.9666 0.8320 0.067 Uiso calc R 1 . .
C C16 0.60278(15) 1.0198(3) 0.76492(13) 0.0548(9) Uani d . 1 . .
H H16A 0.6073 1.0990 0.7761 0.066 Uiso calc R 1 . .
C C17 0.61307(12) 0.9863(3) 0.71506(11) 0.0412(6) Uani d . 1 . .
H H17A 0.6238 1.0412 0.6918 0.049 Uiso calc R 1 . .
C C18 0.60686(9) 0.8693(2) 0.70125(10) 0.0311(5) Uani d . 1 . .
C C19 0.55290(9) 0.6784(2) 0.54270(10) 0.0292(5) Uani d . 1 . .
H H19A 0.5321 0.6865 0.5699 0.035 Uiso calc R 1 . .
H H19B 0.5398 0.6129 0.5180 0.035 Uiso calc R 1 . .
C C20 0.55155(8) 0.7890(2) 0.51075(9) 0.0255(4) Uani d . 1 . .
C C21 0.47023(9) 0.7481(3) 0.44612(11) 0.0361(6) Uani d . 1 . .
H H21A 0.4623 0.6980 0.4746 0.054 Uiso calc R 1 . .
H H21B 0.4770 0.6995 0.4165 0.054 Uiso calc R 1 . .
H H21C 0.4421 0.7997 0.4318 0.054 Uiso calc R 1 . .
C C22 0.52469(9) 0.9281(2) 0.45136(10) 0.0287(5) Uani d . 1 . .
C C23 0.49815(10) 1.0003(3) 0.41024(10) 0.0357(6) Uani d . 1 . .
H H23A 0.4668 0.9782 0.3887 0.043 Uiso calc R 1 . .
C C24 0.51999(11) 1.1051(3) 0.40270(10) 0.0386(6) Uani d . 1 . .
H H24A 0.5032 1.1569 0.3752 0.046 Uiso calc R 1 . .
C C25 0.56648(11) 1.1380(2) 0.43449(11) 0.0361(6) Uani d . 1 . .
H H25A 0.5806 1.2105 0.4275 0.043 Uiso calc R 1 . .
C C26 0.59215(10) 1.0664(2) 0.47582(10) 0.0303(5) Uani d . 1 . .
H H26A 0.6234 1.0889 0.4975 0.036 Uiso calc R 1 . .
C C27 0.57034(9) 0.9600(2) 0.48429(9) 0.0266(5) Uani d . 1 . .
C C28 0.67578(9) 1.0869(2) 0.60680(9) 0.0274(5) Uani d . 1 . .
C C29 0.71459(9) 1.1799(2) 0.61504(9) 0.0270(5) Uani d . 1 . .
C C30 0.76458(10) 1.1524(2) 0.62053(11) 0.0344(6) Uani d . 1 . .
H H30A 0.7739 1.0729 0.6186 0.041 Uiso calc R 1 . .
C C31 0.80082(11) 1.2376(3) 0.62864(12) 0.0419(6) Uani d . 1 . .
H H31A 0.8345 1.2173 0.6315 0.050 Uiso calc R 1 . .
C C32 0.78700(12) 1.3540(3) 0.63254(12) 0.0423(7) Uani d . 1 . .
H H32A 0.8116 1.4133 0.6385 0.051 Uiso calc R 1 . .
C C33 0.73832(11) 1.3838(2) 0.62789(11) 0.0377(6) Uani d . 1 . .
H H33A 0.7295 1.4633 0.6309 0.045 Uiso calc R 1 . .
C C34 0.70162(10) 1.2980(2) 0.61868(10) 0.0318(5) Uani d . 1 . .
O O8 0.69099(12) 0.5249(3) 0.73406(12) 0.0713(8) Uani d P 0.50 A 1
N N8 0.71843(9) 0.3398(2) 0.75385(10) 0.0411(6) Uani d P 0.50 A 1
C C35 0.6706(3) 0.2884(8) 0.7451(3) 0.063(2) Uani d P 0.50 A 1
H H35A 0.6453 0.3497 0.7367 0.095 Uiso calc PR 0.50 A 1
H H35B 0.6671 0.2466 0.7781 0.095 Uiso calc PR 0.50 A 1
H H35C 0.6662 0.2336 0.7145 0.095 Uiso calc PR 0.50 A 1
C C36 0.7606(4) 0.2671(9) 0.7667(3) 0.065(2) Uani d P 0.50 A 1
H H36A 0.7906 0.3150 0.7714 0.098 Uiso calc PR 0.50 A 1
H H36B 0.7598 0.2112 0.7370 0.098 Uiso calc PR 0.50 A 1
H H36C 0.7607 0.2247 0.8006 0.098 Uiso calc PR 0.50 A 1
C C37 0.7223(3) 0.4587(6) 0.7472(3) 0.0459(14) Uani d P 0.50 A 1
H H37A 0.7549 0.4894 0.7544 0.055 Uiso calc PR 0.50 A 1
O O8A 0.69099(12) 0.5249(3) 0.73406(12) 0.0713(8) Uani d P 0.50 B 2
N N8A 0.71843(9) 0.3398(2) 0.75385(10) 0.0411(6) Uani d P 0.50 B 2
C C35A 0.7024(3) 0.2147(6) 0.7536(3) 0.0605(19) Uani d P 0.50 B 2
H H35D 0.6662 0.2105 0.7433 0.091 Uiso calc PR 0.50 B 2
H H35E 0.7140 0.1812 0.7900 0.091 Uiso calc PR 0.50 B 2
H H35F 0.7164 0.1706 0.7272 0.091 Uiso calc PR 0.50 B 2
C C36A 0.7705(3) 0.3607(11) 0.7684(3) 0.070(3) Uani d P 0.50 B 2
H H36D 0.7768 0.4447 0.7673 0.106 Uiso calc PR 0.50 B 2
H H36E 0.7866 0.3204 0.7426 0.106 Uiso calc PR 0.50 B 2
H H36F 0.7839 0.3311 0.8053 0.106 Uiso calc PR 0.50 B 2
C C37A 0.6847(2) 0.4201(6) 0.7380(2) 0.0434(13) Uani d P 0.50 B 2
H H37B 0.6514 0.3937 0.7284 0.052 Uiso calc PR 0.50 B 2
Cl Cl 0.55496(2) 0.47015(6) 0.39812(3) 0.04424(18) Uani d . 1 . .
O O4 0.55287(14) 0.5918(3) 0.3936(3) 0.138(2) Uani d . 1 . .
O O5 0.54976(15) 0.4453(4) 0.45323(14) 0.1082(15) Uani d . 1 . .
O O6 0.51871(11) 0.4007(3) 0.36312(11) 0.0824(10) Uani d . 1 . .
O O7 0.60198(10) 0.4316(3) 0.39497(16) 0.0792(9) Uani d . 1 . .
O O9 0.5677(4) 0.3054(9) 0.7066(4) 0.129(3) Uiso d PD 0.50 . .
N N9 0.5000 0.2510(5) 0.7500 0.1004(19) Uiso d SD 1 . .
C C38 0.4819(6) 0.2026(13) 0.6968(3) 0.137(5) Uiso d PD 0.50 . .
H H38A 0.5054 0.2186 0.6749 0.205 Uiso d PR 0.50 . .
H H38B 0.4777 0.1197 0.6993 0.205 Uiso d PR 0.50 . .
H H38C 0.4507 0.2379 0.6803 0.205 Uiso d PR 0.50 . .
C C39 0.4779(5) 0.2491(11) 0.7952(4) 0.130(5) Uiso d PD 0.50 . .
H H39A 0.4990 0.2885 0.8253 0.195 Uiso d PR 0.50 . .
H H39B 0.4464 0.2877 0.7862 0.195 Uiso d PR 0.50 . .
H H39C 0.4734 0.1695 0.8052 0.195 Uiso d PR 0.50 . .
C C40 0.5431(2) 0.2957(8) 0.7421(5) 0.105(4) Uiso d PD 0.50 . .
H H40A 0.5606 0.3324 0.7751 0.127 Uiso d PR 0.50 . .
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
O1 Zn N3 . . 113.68(8)
O1 Zn N5 . . 110.75(8)
N3 Zn N5 . . 110.38(8)
O1 Zn N1 . . 92.77(8)
N3 Zn N1 . . 113.00(8)
N5 Zn N1 . . 115.30(7)
O1 Zn N7 . . 165.76(7)
N3 Zn N7 . . 74.69(8)
N5 Zn N7 . . 74.93(7)
N1 Zn N7 . . 73.11(7)
C28 O1 Zn . . 123.99(16)
C34 O3 H3 . . 109.5
C2 N1 C9 . . 105.19(19)
C2 N1 Zn . . 117.37(15)
C9 N1 Zn . . 134.83(16)
C2 N2 C4 . . 107.1(2)
C2 N2 C3 . . 127.1(2)
C4 N2 C3 . . 125.8(2)
C11 N3 C18 . . 106.0(2)
C11 N3 Zn . . 117.96(17)
C18 N3 Zn . . 135.89(18)
C11 N4 C13 . . 107.3(2)
C11 N4 C12 . . 128.3(2)
C13 N4 C12 . . 124.4(2)
C20 N5 C27 . . 105.27(19)
C20 N5 Zn . . 117.65(16)
C27 N5 Zn . . 136.64(17)
C20 N6 C22 . . 107.2(2)
C20 N6 C21 . . 126.7(2)
C22 N6 C21 . . 126.1(2)
C19 N7 C10 . . 112.9(2)
C19 N7 C1 . . 112.55(19)
C10 N7 C1 . . 114.34(19)
C19 N7 Zn . . 105.54(14)
C10 N7 Zn . . 104.26(15)
C1 N7 Zn . . 106.25(15)
N7 C1 C2 . . 108.51(19)
N7 C1 H1A . . 110.0
C2 C1 H1A . . 110.0
N7 C1 H1B . . 110.0
C2 C1 H1B . . 110.0
H1A C1 H1B . . 108.4
N1 C2 N2 . . 113.0(2)
N1 C2 C1 . . 122.6(2)
N2 C2 C1 . . 124.4(2)
N2 C3 H3A . . 109.5
N2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
N2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
N2 C4 C5 . . 131.8(2)
N2 C4 C9 . . 105.9(2)
C5 C4 C9 . . 122.3(2)
C6 C5 C4 . . 116.6(2)
C6 C5 H5A . . 121.7
C4 C5 H5A . . 121.7
C5 C6 C7 . . 121.7(2)
C5 C6 H6A . . 119.1
C7 C6 H6A . . 119.1
C8 C7 C6 . . 121.3(3)
C8 C7 H7A . . 119.3
C6 C7 H7A . . 119.3
C7 C8 C9 . . 117.5(2)
C7 C8 H8A . . 121.2
C9 C8 H8A . . 121.2
C8 C9 N1 . . 130.7(2)
C8 C9 C4 . . 120.5(2)
N1 C9 C4 . . 108.8(2)
N7 C10 C11 . . 108.0(2)
N7 C10 H10A . . 110.1
C11 C10 H10A . . 110.1
N7 C10 H10B . . 110.1
C11 C10 H10B . . 110.1
H10A C10 H10B . . 108.4
N3 C11 N4 . . 112.3(2)
N3 C11 C10 . . 122.5(2)
N4 C11 C10 . . 125.1(2)
N4 C12 H12A . . 109.5
N4 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
N4 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
N4 C13 C18 . . 106.3(2)
N4 C13 C14 . . 131.3(3)
C18 C13 C14 . . 122.4(3)
C15 C14 C13 . . 116.4(3)
C15 C14 H14A . . 121.8
C13 C14 H14A . . 121.8
C14 C15 C16 . . 121.8(3)
C14 C15 H15A . . 119.1
C16 C15 H15A . . 119.1
C15 C16 C17 . . 121.8(3)
C15 C16 H16A . . 119.1
C17 C16 H16A . . 119.1
C18 C17 C16 . . 116.8(3)
C18 C17 H17A . . 121.6
C16 C17 H17A . . 121.6
C17 C18 C13 . . 120.7(2)
C17 C18 N3 . . 131.1(2)
C13 C18 N3 . . 108.2(2)
N7 C19 C20 . . 108.35(19)
N7 C19 H19A . . 110.0
C20 C19 H19A . . 110.0
N7 C19 H19B . . 110.0
C20 C19 H19B . . 110.0
H19A C19 H19B . . 108.4
N5 C20 N6 . . 112.8(2)
N5 C20 C19 . . 123.5(2)
N6 C20 C19 . . 123.7(2)
N6 C21 H21A . . 109.5
N6 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
N6 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
N6 C22 C27 . . 106.0(2)
N6 C22 C23 . . 131.2(2)
C27 C22 C23 . . 122.8(3)
C24 C23 C22 . . 116.3(3)
C24 C23 H23A . . 121.9
C22 C23 H23A . . 121.9
C23 C24 C25 . . 122.0(2)
C23 C24 H24A . . 119.0
C25 C24 H24A . . 119.0
C26 C25 C24 . . 121.3(3)
C26 C25 H25A . . 119.4
C24 C25 H25A . . 119.4
C25 C26 C27 . . 117.5(3)
C25 C26 H26A . . 121.3
C27 C26 H26A . . 121.3
C26 C27 N5 . . 131.1(2)
C26 C27 C22 . . 120.2(2)
N5 C27 C22 . . 108.7(2)
O2 C28 O1 . . 123.4(2)
O2 C28 C29 . . 118.7(2)
O1 C28 C29 . . 117.9(2)
C30 C29 C34 . . 118.2(2)
C30 C29 C28 . . 121.3(2)
C34 C29 C28 . . 120.5(2)
C31 C30 C29 . . 121.8(3)
C31 C30 H30A . . 119.1
C29 C30 H30A . . 119.1
C30 C31 C32 . . 118.9(3)
C30 C31 H31A . . 120.6
C32 C31 H31A . . 120.6
C33 C32 C31 . . 120.8(3)
C33 C32 H32A . . 119.6
C31 C32 H32A . . 119.6
C32 C33 C34 . . 120.4(3)
C32 C33 H33A . . 119.8
C34 C33 H33A . . 119.8
O3 C34 C33 . . 117.9(2)
O3 C34 C29 . . 122.1(2)
C33 C34 C29 . . 120.0(3)
C37 N8 C36 . . 121.8(6)
C37 N8 C35 . . 118.9(5)
C36 N8 C35 . . 119.2(7)
N8 C35 H35A . . 109.5
N8 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
N8 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
N8 C36 H36A . . 109.5
N8 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
N8 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
O8 C37 N8 . . 128.0(6)
O8 C37 H37A . . 116.0
N8 C37 H37A . . 116.0
H35D C35A H35E . . 109.5
H35D C35A H35F . . 109.5
H35E C35A H35F . . 109.5
H36D C36A H36E . . 109.5
H36D C36A H36F . . 109.5
H36E C36A H36F . . 109.5
O7 Cl O4 . . 109.5(2)
O7 Cl O6 . . 109.2(2)
O4 Cl O6 . . 119.8(3)
O7 Cl O5 . . 106.5(3)
O4 Cl O5 . . 105.2(3)
O6 Cl O5 . . 105.92(18)
C40 N9 C40 . 2_656 135.6(8)
C40 N9 C39 . . 133.0(8)
C40 N9 C39 2_656 2_656 133.0(8)
C39 N9 C39 . 2_656 178.3(10)
C40 N9 C38 . 2_656 98.4(8)
C40 N9 C38 2_656 2_656 98.4(9)
C39 N9 C38 2_656 2_656 128.7(8)
C40 N9 C38 . . 98.4(9)
C40 N9 C38 2_656 . 98.4(8)
C39 N9 C38 . . 128.7(9)
N9 C38 H38A . . 108.7
C39 C38 H38B 2_656 . 123.0
N9 C38 H38B . . 110.1
H38A C38 H38B . . 109.5
N9 C38 H38C . . 109.6
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
C40 C39 C38 2_656 2_656 129.4(7)
N9 C39 O9 . 2_656 121.0(8)
C40 C39 H39A 2_656 . 123.2
N9 C39 H39A . . 109.3
O9 C39 H39A 2_656 . 101.3
N9 C39 H39B . . 109.8
H39A C39 H39B . . 109.5
N9 C39 H39C . . 109.3
O9 C39 H39C 2_656 . 105.9
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
O9 C40 H40A . . 109.3
N9 C40 H40A . . 109.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn O1 . 1.9974(18)
Zn N3 . 2.047(2)
Zn N5 . 2.0528(19)
Zn N1 . 2.0791(18)
Zn N7 . 2.434(2)
O1 C28 . 1.270(3)
O2 C28 . 1.252(3)
O3 C34 . 1.349(3)
O3 H3 . 0.840
N1 C2 . 1.323(3)
N1 C9 . 1.397(3)
N2 C2 . 1.349(3)
N2 C4 . 1.380(3)
N2 C3 . 1.465(3)
N3 C11 . 1.323(3)
N3 C18 . 1.399(3)
N4 C11 . 1.351(3)
N4 C13 . 1.381(4)
N4 C12 . 1.460(4)
N5 C20 . 1.329(3)
N5 C27 . 1.398(3)
N6 C20 . 1.344(3)
N6 C22 . 1.384(3)
N6 C21 . 1.465(3)
N7 C19 . 1.466(3)
N7 C10 . 1.467(3)
N7 C1 . 1.468(3)
C1 C2 . 1.496(3)
C1 H1A . 0.990
C1 H1B . 0.990
C3 H3A . 0.980
C3 H3B . 0.980
C3 H3C . 0.980
C4 C5 . 1.393(4)
C4 C9 . 1.399(3)
C5 C6 . 1.386(4)
C5 H5A . 0.950
C6 C7 . 1.400(4)
C6 H6A . 0.950
C7 C8 . 1.389(3)
C7 H7A . 0.950
C8 C9 . 1.394(3)
C8 H8A . 0.950
C10 C11 . 1.498(4)
C10 H10A . 0.990
C10 H10B . 0.990
C12 H12A . 0.980
C12 H12B . 0.980
C12 H12C . 0.980
C13 C18 . 1.398(4)
C13 C14 . 1.399(4)
C14 C15 . 1.371(5)
C14 H14A . 0.950
C15 C16 . 1.394(5)
C15 H15A . 0.950
C16 C17 . 1.399(4)
C16 H16A . 0.950
C17 C18 . 1.385(4)
C17 H17A . 0.950
C19 C20 . 1.495(3)
C19 H19A . 0.990
C19 H19B . 0.990
C21 H21A . 0.980
C21 H21B . 0.980
C21 H21C . 0.980
C22 C27 . 1.398(3)
C22 C23 . 1.398(3)
C23 C24 . 1.376(4)
C23 H23A . 0.950
C24 C25 . 1.408(4)
C24 H24A . 0.950
C25 C26 . 1.389(4)
C25 H25A . 0.950
C26 C27 . 1.397(4)
C26 H26A . 0.950
C28 C29 . 1.495(3)
C29 C30 . 1.397(4)
C29 C34 . 1.407(3)
C30 C31 . 1.383(4)
C30 H30A . 0.950
C31 C32 . 1.397(4)
C31 H31A . 0.950
C32 C33 . 1.371(4)
C32 H32A . 0.950
C33 C34 . 1.396(4)
C33 H33A . 0.950
O8 C37 . 1.144(7)
N8 C37 . 1.378(7)
N8 C36 . 1.412(8)
N8 C35 . 1.423(7)
C35 H35A . 0.980
C35 H35B . 0.980
C35 H35C . 0.980
C36 H36A . 0.980
C36 H36B . 0.980
C36 H36C . 0.980
C37 H37A . 0.950
C35A H35D . 0.980
C35A H35E . 0.980
C35A H35F . 0.980
C36A H36D . 0.980
C36A H36E . 0.980
C36A H36F . 0.980
C37A H37B . 0.950
Cl O7 . 1.394(3)
Cl O4 . 1.398(3)
Cl O6 . 1.423(3)
Cl O5 . 1.453(3)
O9 C40 . 1.242(5)
O9 C39 2_656 1.410(14)
N9 C40 . 1.355(5)
N9 C40 2_656 1.355(5)
N9 C39 . 1.407(5)
N9 C39 2_656 1.407(5)
N9 C38 2_656 1.431(5)
N9 C38 . 1.431(5)
C38 C39 2_656 1.210(17)
C38 H38A . 0.960
C38 H38B . 0.960
C38 H38C . 0.960
C39 C40 2_656 1.123(15)
C39 C38 2_656 1.210(17)
C39 O9 2_656 1.410(14)
C39 H39A . 0.960
C39 H39B . 0.960
C39 H39C . 0.960
C40 C39 2_656 1.123(15)
C40 H40A . 0.960
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
O3 H3 O2 0.84 1.82 2.556(3) 145.9
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_site_symmetry_4
_geom_torsion
N3 Zn O1 C28 . . -66.4(2)
N5 Zn O1 C28 . . 58.6(2)
N1 Zn O1 C28 . . 176.99(19)
N7 Zn O1 C28 . . 169.8(2)
O1 Zn N1 C2 . . -152.64(17)
N3 Zn N1 C2 . . 90.15(18)
N5 Zn N1 C2 . . -38.11(19)
N7 Zn N1 C2 . . 25.52(16)
O1 Zn N1 C9 . . 5.9(2)
N3 Zn N1 C9 . . -111.3(2)
N5 Zn N1 C9 . . 120.4(2)
N7 Zn N1 C9 . . -176.0(2)
O1 Zn N3 C11 . . -149.92(17)
N5 Zn N3 C11 . . 84.94(19)
N1 Zn N3 C11 . . -45.8(2)
N7 Zn N3 C11 . . 17.85(17)
O1 Zn N3 C18 . . 24.1(3)
N5 Zn N3 C18 . . -101.0(2)
N1 Zn N3 C18 . . 128.2(2)
N7 Zn N3 C18 . . -168.1(2)
O1 Zn N5 C20 . . -176.78(16)
N3 Zn N5 C20 . . -49.99(18)
N1 Zn N5 C20 . . 79.56(18)
N7 Zn N5 C20 . . 16.95(16)
O1 Zn N5 C27 . . -5.7(2)
N3 Zn N5 C27 . . 121.1(2)
N1 Zn N5 C27 . . -109.3(2)
N7 Zn N5 C27 . . -172.0(2)
O1 Zn N7 C19 . . -142.5(3)
N3 Zn N7 C19 . . 89.58(16)
N5 Zn N7 C19 . . -27.02(15)
N1 Zn N7 C19 . . -150.00(16)
O1 Zn N7 C10 . . 98.4(3)
N3 Zn N7 C10 . . -29.58(14)
N5 Zn N7 C10 . . -146.17(16)
N1 Zn N7 C10 . . 90.85(15)
O1 Zn N7 C1 . . -22.8(4)
N3 Zn N7 C1 . . -150.71(16)
N5 Zn N7 C1 . . 92.70(15)
N1 Zn N7 C1 . . -30.28(14)
C19 N7 C1 C2 . . 144.8(2)
C10 N7 C1 C2 . . -84.7(2)
Zn N7 C1 C2 . . 29.7(2)
C9 N1 C2 N2 . . -1.2(3)
Zn N1 C2 N2 . . 163.16(15)
C9 N1 C2 C1 . . 178.1(2)
Zn N1 C2 C1 . . -17.5(3)
C4 N2 C2 N1 . . 1.3(3)
C3 N2 C2 N1 . . -178.0(2)
C4 N2 C2 C1 . . -178.0(2)
C3 N2 C2 C1 . . 2.7(4)
N7 C1 C2 N1 . . -12.4(3)
N7 C1 C2 N2 . . 166.8(2)
C2 N2 C4 C5 . . 177.6(3)
C3 N2 C4 C5 . . -3.1(4)
C2 N2 C4 C9 . . -0.8(2)
C3 N2 C4 C9 . . 178.5(2)
N2 C4 C5 C6 . . -177.8(3)
C9 C4 C5 C6 . . 0.4(4)
C4 C5 C6 C7 . . -0.2(4)
C5 C6 C7 C8 . . 0.1(4)
C6 C7 C8 C9 . . -0.1(4)
C7 C8 C9 N1 . . 177.9(2)
C7 C8 C9 C4 . . 0.3(3)
C2 N1 C9 C8 . . -177.1(2)
Zn N1 C9 C8 . . 22.6(4)
C2 N1 C9 C4 . . 0.7(2)
Zn N1 C9 C4 . . -159.61(17)
N2 C4 C9 C8 . . 178.1(2)
C5 C4 C9 C8 . . -0.5(4)
N2 C4 C9 N1 . . 0.0(2)
C5 C4 C9 N1 . . -178.5(2)
C19 N7 C10 C11 . . -79.2(2)
C1 N7 C10 C11 . . 150.4(2)
Zn N7 C10 C11 . . 34.8(2)
C18 N3 C11 N4 . . 0.5(3)
Zn N3 C11 N4 . . 176.18(15)
C18 N3 C11 C10 . . -178.3(2)
Zn N3 C11 C10 . . -2.7(3)
C13 N4 C11 N3 . . -0.7(3)
C12 N4 C11 N3 . . -177.4(2)
C13 N4 C11 C10 . . 178.1(2)
C12 N4 C11 C10 . . 1.4(4)
N7 C10 C11 N3 . . -26.1(3)
N7 C10 C11 N4 . . 155.3(2)
C11 N4 C13 C18 . . 0.5(3)
C12 N4 C13 C18 . . 177.4(2)
C11 N4 C13 C14 . . -179.5(3)
C12 N4 C13 C14 . . -2.7(5)
N4 C13 C14 C15 . . 178.8(3)
C18 C13 C14 C15 . . -1.3(5)
C13 C14 C15 C16 . . 0.8(5)
C14 C15 C16 C17 . . 0.6(6)
C15 C16 C17 C18 . . -1.4(5)
C16 C17 C18 C13 . . 0.8(4)
C16 C17 C18 N3 . . -178.3(3)
N4 C13 C18 C17 . . -179.6(2)
C14 C13 C18 C17 . . 0.5(4)
N4 C13 C18 N3 . . -0.3(3)
C14 C13 C18 N3 . . 179.8(2)
C11 N3 C18 C17 . . 179.1(3)
Zn N3 C18 C17 . . 4.5(4)
C11 N3 C18 C13 . . -0.1(3)
Zn N3 C18 C13 . . -174.65(18)
C10 N7 C19 C20 . . 144.3(2)
C1 N7 C19 C20 . . -84.4(2)
Zn N7 C19 C20 . . 31.1(2)
C27 N5 C20 N6 . . 0.0(3)
Zn N5 C20 N6 . . 173.71(15)
C27 N5 C20 C19 . . -177.7(2)
Zn N5 C20 C19 . . -4.0(3)
C22 N6 C20 N5 . . -0.3(3)
C21 N6 C20 N5 . . 178.6(2)
C22 N6 C20 C19 . . 177.4(2)
C21 N6 C20 C19 . . -3.7(4)
N7 C19 C20 N5 . . -22.1(3)
N7 C19 C20 N6 . . 160.4(2)
C20 N6 C22 C27 . . 0.4(2)
C21 N6 C22 C27 . . -178.5(2)
C20 N6 C22 C23 . . -178.8(3)
C21 N6 C22 C23 . . 2.3(4)
N6 C22 C23 C24 . . -179.5(2)
C27 C22 C23 C24 . . 1.5(4)
C22 C23 C24 C25 . . 0.1(4)
C23 C24 C25 C26 . . -1.1(4)
C24 C25 C26 C27 . . 0.6(4)
C25 C26 C27 N5 . . 179.7(2)
C25 C26 C27 C22 . . 0.8(3)
C20 N5 C27 C26 . . -178.8(2)
Zn N5 C27 C26 . . 9.4(4)
C20 N5 C27 C22 . . 0.2(2)
Zn N5 C27 C22 . . -171.64(17)
N6 C22 C27 C26 . . 178.8(2)
C23 C22 C27 C26 . . -2.0(4)
N6 C22 C27 N5 . . -0.3(2)
C23 C22 C27 N5 . . 178.9(2)
Zn O1 C28 O2 . . -0.6(3)
Zn O1 C28 C29 . . 179.46(15)
O2 C28 C29 C30 . . 174.0(2)
O1 C28 C29 C30 . . -6.1(3)
O2 C28 C29 C34 . . -4.6(3)
O1 C28 C29 C34 . . 175.4(2)
C34 C29 C30 C31 . . -0.8(4)
C28 C29 C30 C31 . . -179.4(2)
C29 C30 C31 C32 . . 1.3(4)
C30 C31 C32 C33 . . -0.6(5)
C31 C32 C33 C34 . . -0.5(4)
C32 C33 C34 O3 . . -179.1(3)
C32 C33 C34 C29 . . 1.1(4)
C30 C29 C34 O3 . . 179.8(2)
C28 C29 C34 O3 . . -1.6(4)
C30 C29 C34 C33 . . -0.4(4)
C28 C29 C34 C33 . . 178.2(2)
C36 N8 C37 O8 . . 175.5(6)
C35 N8 C37 O8 . . -1.6(9)
C40 N9 C38 C39 . 2_656 1.7(11)
C40 N9 C38 C39 2_656 2_656 140.4(12)
C39 N9 C38 C39 . 2_656 -178.1(11)
C38 N9 C38 C39 2_656 2_656 -108.9(11)
C40 N9 C39 C40 . 2_656 118.3(10)
C38 N9 C39 C40 2_656 2_656 177.7(14)
C38 N9 C39 C40 . 2_656 -62.0(10)
C40 N9 C39 C38 . 2_656 -59.4(16)
C40 N9 C39 C38 2_656 2_656 -177.7(14)
C38 N9 C39 C38 . 2_656 120.2(16)
C40 N9 C39 O9 . 2_656 117.0(14)
C40 N9 C39 O9 2_656 2_656 -1.3(7)
C38 N9 C39 O9 2_656 2_656 176(2)
C38 N9 C39 O9 . 2_656 -63.4(14)
C39 O9 C40 N9 2_656 . -2.0(11)
C40 N9 C40 C39 2_656 2_656 -113.0(9)
C39 N9 C40 C39 . 2_656 178.0(11)
C38 N9 C40 C39 2_656 2_656 135.8(10)
C38 N9 C40 C39 . 2_656 -1.8(11)
C40 N9 C40 O9 2_656 . -110.9(7)
C39 N9 C40 O9 . . -179.9(3)
C39 N9 C40 O9 2_656 . 2.1(11)
C38 N9 C40 O9 2_656 . 137.9(11)
C38 N9 C40 O9 . . 0.3(4)
