#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/75/2217578.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_2217578
loop_
_publ_author_name
'Yongqiang Tian'
'Huilu Wu'
'Ruirui Yun'
'Jingkun Yuan'
'Jian Ding'
_publ_section_title
;
 Acrylato[tris(1-methylbenzimidazol-2-ylmethyl)amine]zinc(II)
 perchlorate--dimethylformamide--methanol (1/1/1.5)at 153(2) K
;
_journal_coeditor_code           LH2580
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m316
_journal_page_last               m316
_journal_paper_doi               10.1107/S1600536807068675
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn (C3 H3 O2) (C27 H27 N7)] (Cl O4), C3 H7 N O, 1.5C H4 O'
_chemical_formula_moiety
'C30 H30 N7 O2 Zn, C3 H7 N O, 1.5(C H4 O), Cl O4'
_chemical_formula_sum            'C34.5 H43 Cl N8 O8.5 Zn'
_chemical_formula_weight         806.61
_chemical_name_systematic
;
Acrylato[tris(1-methylbenzimidazol-2-ylmethyl)amine]zinc(II)
perchlorate--dimethylformamide--methanol (1/1/1.5)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.5790(10)
_cell_angle_beta                 111.0110(10)
_cell_angle_gamma                100.0750(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3766(4)
_cell_length_b                   13.9606(4)
_cell_length_c                   14.4355(5)
_cell_measurement_reflns_used    16325
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     1917.34(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18907
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Higashi; 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8711
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0449
_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)+(0.0880P)²+1.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                7735
_reflns_number_total             8711
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2580.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1917.33(11)
_cod_database_code               2217578
_cod_database_fobs_code          2217578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 Zn 0.35354(2) 0.15960(2) 0.32037(2) 0.02210(10) Uani d . 1 . .
N N1 0.43780(19) 0.29536(15) 0.46350(16) 0.0226(4) Uani d . 1 A .
N N2 0.4269(2) 0.41504(16) 0.60253(17) 0.0259(4) Uani d . 1 . .
N N3 0.16855(19) 0.14640(15) 0.21459(15) 0.0230(4) Uani d . 1 A .
N N4 -0.05296(19) 0.08379(15) 0.14418(16) 0.0249(4) Uani d . 1 . .
N N5 0.3625(2) 0.02424(16) 0.34902(16) 0.0250(4) Uani d . 1 A .
N N6 0.3172(2) -0.08938(17) 0.42042(17) 0.0288(4) Uani d . 1 . .
N N7 0.21188(19) 0.14020(15) 0.41159(16) 0.0233(4) Uani d . 1 . .
C C1 0.2265(2) 0.24986(19) 0.4776(2) 0.0262(5) Uani d . 1 . .
H H1A 0.2102 0.2524 0.5411 0.031 Uiso calc R 1 A .
H H1B 0.1609 0.2751 0.4335 0.031 Uiso calc R 1 . .
C C2 0.3647(2) 0.31989(18) 0.51553(19) 0.0235(4) Uani d . 1 A .
C C3 0.3742(3) 0.4680(2) 0.6758(2) 0.0363(6) Uani d . 1 . .
H H3A 0.2768 0.4443 0.6369 0.054 Uiso calc R 1 . .
H H3B 0.4098 0.5456 0.7010 0.054 Uiso calc R 1 . .
H H3C 0.4007 0.4496 0.7387 0.054 Uiso calc R 1 . .
C C4 0.5506(2) 0.45659(19) 0.6080(2) 0.0258(5) Uani d . 1 . .
C C5 0.6552(3) 0.5515(2) 0.6807(2) 0.0337(5) Uani d . 1 . .
H H5A 0.6503 0.6026 0.7400 0.040 Uiso calc R 1 . .
C C6 0.7666(3) 0.5675(2) 0.6621(2) 0.0371(6) Uani d . 1 . .
H H6A 0.8405 0.6309 0.7103 0.045 Uiso calc R 1 . .
C C7 0.7735(3) 0.4929(2) 0.5744(2) 0.0357(6) Uani d . 1 . .
H H7A 0.8516 0.5072 0.5641 0.043 Uiso calc R 1 . .
C C8 0.6690(2) 0.3983(2) 0.5020(2) 0.0282(5) Uani d . 1 . .
H H8A 0.6740 0.3475 0.4426 0.034 Uiso calc R 1 . .
C C9 0.5564(2) 0.38108(18) 0.52022(19) 0.0238(4) Uani d . 1 . .
C C10 0.0769(2) 0.07969(19) 0.32346(19) 0.0254(5) Uani d . 1 . .
H H10A 0.0104 0.0998 0.3480 0.030 Uiso calc R 1 A .
H H10B 0.0603 0.0021 0.3028 0.030 Uiso calc R 1 . .
C C11 0.0646(2) 0.10465(17) 0.22763(19) 0.0230(4) Uani d . 1 A .
C C12 -0.1853(2) 0.0394(2) 0.1352(2) 0.0323(5) Uani d . 1 . .
H H12A -0.1830 -0.0124 0.1678 0.048 Uiso calc R 1 . .
H H12B -0.2502 0.0036 0.0581 0.048 Uiso calc R 1 . .
H H12C -0.2111 0.0973 0.1735 0.048 Uiso calc R 1 . .
C C13 -0.0252(2) 0.11589(17) 0.07074(19) 0.0248(4) Uani d . 1 . .
C C14 -0.1086(3) 0.1126(2) -0.0289(2) 0.0303(5) Uani d . 1 . .
H H14A -0.2028 0.0845 -0.0587 0.036 Uiso calc R 1 . .
C C15 -0.0471(3) 0.1523(2) -0.0823(2) 0.0338(5) Uani d . 1 . .
H H15A -0.1005 0.1523 -0.1501 0.041 Uiso calc R 1 . .
C C16 0.0931(3) 0.1928(2) -0.0383(2) 0.0335(5) Uani d . 1 . .
H H16A 0.1318 0.2195 -0.0772 0.040 Uiso calc R 1 . .
C C17 0.1751(3) 0.19458(19) 0.06038(19) 0.0279(5) Uani d . 1 . .
H H17A 0.2693 0.2217 0.0897 0.033 Uiso calc R 1 . .
C C18 0.1145(2) 0.15516(18) 0.11509(18) 0.0241(4) Uani d . 1 . .
C C19 0.2620(2) 0.0809(2) 0.4757(2) 0.0274(5) Uani d . 1 . .
H H19A 0.1895 0.0409 0.4852 0.033 Uiso calc R 1 A .
H H19B 0.3340 0.1307 0.5487 0.033 Uiso calc R 1 . .
C C20 0.3142(2) 0.0051(2) 0.41521(19) 0.0259(5) Uani d . 1 A .
C C21 0.2753(3) -0.1350(2) 0.4862(2) 0.0375(6) Uani d . 1 . .
H H21A 0.2256 -0.0941 0.5159 0.056 Uiso calc R 1 . .
H H21B 0.3540 -0.1319 0.5462 0.056 Uiso calc R 1 . .
H H21C 0.2182 -0.2097 0.4405 0.056 Uiso calc R 1 . .
C C22 0.3701(2) -0.1366(2) 0.3518(2) 0.0290(5) Uani d . 1 . .
C C23 0.3908(3) -0.2346(2) 0.3233(2) 0.0381(6) Uani d . 1 . .
H H23A 0.3668 -0.2842 0.3510 0.046 Uiso calc R 1 . .
C C24 0.4480(3) -0.2564(2) 0.2530(2) 0.0438(7) Uani d . 1 . .
H H24A 0.4641 -0.3227 0.2319 0.053 Uiso calc R 1 . .
C C25 0.4830(3) -0.1842(2) 0.2118(2) 0.0417(7) Uani d . 1 . .
H H25A 0.5244 -0.2015 0.1650 0.050 Uiso calc R 1 . .
C C26 0.4583(3) -0.0871(2) 0.2381(2) 0.0332(5) Uani d . 1 . .
H H26A 0.4804 -0.0385 0.2087 0.040 Uiso calc R 1 . .
C C27 0.4004(2) -0.06388(19) 0.30861(19) 0.0266(5) Uani d . 1 . .
C C28 0.4818(2) 0.1641(2) 0.18395(19) 0.0314(5) Uani d D 1 A 1
O O1 0.4880(2) 0.21199(19) 0.27462(17) 0.0352(6) Uani d PD 0.836(5) A 1
O O2 0.4042(2) 0.06708(18) 0.12040(18) 0.0360(6) Uani d PD 0.836(5) A 1
C C29 0.5724(3) 0.2162(3) 0.1495(3) 0.0322(7) Uani d PD 0.836(5) A 1
H H29 0.6360 0.2843 0.2008 0.039 Uiso calc PR 0.836(5) A 1
C C30 0.5724(4) 0.1770(3) 0.0555(3) 0.0584(9) Uani d D 1 A 1
H H30A 0.5104 0.1092 0.0019 0.070 Uiso calc PR 0.836(5) A 1
H H30B 0.6344 0.2161 0.0400 0.070 Uiso calc PR 0.836(5) A 1
O O1' 0.4269(12) 0.1035(7) 0.2132(10) 0.052(4) Uani d PD 0.164(5) A 2
O O2' 0.4857(14) 0.2630(5) 0.2149(10) 0.061(5) Uani d PD 0.164(5) A 2
C C29' 0.5255(19) 0.1223(7) 0.0992(12) 0.070(9) Uani d PD 0.164(5) A 2
H H29' 0.5187 0.0489 0.0745 0.084 Uiso calc PR 0.164(5) A 2
H H30C 0.5809 0.2507 0.0778 0.070 Uiso calc PR 0.164(5) A 2
H H30D 0.5983 0.1436 0.0011 0.070 Uiso calc PR 0.164(5) A 2
O O9 -0.3164(15) -0.4481(12) -0.0180(13) 0.097(4) Uani d PDU 0.25 B 1
H H9A -0.3562 -0.4937 -0.0841 0.145 Uiso d PR 0.25 B 1
C C35 -0.404(3) -0.498(2) 0.020(2) 0.108(6) Uani d PDU 0.25 B 1
H H35A -0.3769 -0.4534 0.0966 0.161 Uiso calc PR 0.25 B 1
H H35B -0.3972 -0.5691 0.0121 0.161 Uiso calc PR 0.25 B 1
H H35C -0.4964 -0.5054 -0.0242 0.161 Uiso calc PR 0.25 B 1
O O9' -0.4896(14) -0.5339(13) -0.0429(14) 0.098(4) Uani d PDU 0.25 . 2
H H9'A -0.5219 -0.5595 -0.1120 0.147 Uiso d PR 0.25 . 2
C C35' -0.3528(2) -0.45924(15) 0.00898(18) 0.108(6) Uani d PD 0.25 C 2
H H35D -0.3532 -0.3997 -0.0130 0.161 Uiso calc PR 0.25 C 2
H H35E -0.2961 -0.4968 -0.0140 0.161 Uiso calc PR 0.25 C 2
H H35F -0.3180 -0.4316 0.0884 0.161 Uiso calc PR 0.25 C 2
O O7 1.1335(2) 0.55543(15) 0.72271(18) 0.0648(7) Uani d R 1 . .
N N10 1.0423(2) 0.51106(15) 0.82520(18) 0.0563(7) Uani d R 1 . .
C C31 0.9669(2) 0.42510(15) 0.84068(18) 0.100(2) Uani d R 1 . .
H H31A 0.9486 0.3558 0.7833 0.150 Uiso calc R 1 . .
H H31B 0.8827 0.4357 0.8368 0.150 Uiso calc R 1 . .
H H31C 1.0195 0.4268 0.9122 0.150 Uiso calc R 1 . .
C C32 1.0725(5) 0.6191(3) 0.8999(4) 0.0653(10) Uani d . 1 . .
H H32A 1.1206 0.6690 0.8806 0.098 Uiso calc R 1 . .
H H32B 1.1281 0.6291 0.9743 0.098 Uiso calc R 1 . .
H H32C 0.9895 0.6328 0.8955 0.098 Uiso calc R 1 . .
C C33 1.0770(4) 0.4894(3) 0.7448(3) 0.0534(8) Uani d . 1 . .
H H33A 1.0563 0.4162 0.7003 0.064 Uiso calc R 1 . .
O O8 -0.0521(2) 0.28742(17) 0.33417(18) 0.0412(5) Uani d . 1 . .
H H8O -0.0767 0.3351 0.3169 0.062 Uiso d R 1 . .
C C34 -0.1037(4) 0.2828(4) 0.4076(4) 0.0650(11) Uani d . 1 . .
H H34A -0.0733 0.2337 0.4388 0.097 Uiso calc R 1 . .
H H34B -0.2013 0.2572 0.3693 0.097 Uiso calc R 1 . .
H H34C -0.0728 0.3543 0.4661 0.097 Uiso calc R 1 . .
Cl Cl -0.10330(7) -0.17834(5) 0.32322(6) 0.03704(16) Uani d . 1 . .
O O3 -0.1742(3) -0.1134(3) 0.2867(3) 0.0787(10) Uani d . 1 . .
O O4 -0.1929(3) -0.2823(2) 0.2867(2) 0.0705(8) Uani d . 1 . .
O O5 -0.0381(2) -0.1306(2) 0.44072(19) 0.0566(6) Uani d . 1 . .
O O6 -0.0026(2) -0.1836(2) 0.28517(18) 0.0489(5) 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
O1 Zn O1' . 40.2(3)
O1 Zn N3 . 109.73(9)
O1' Zn N3 . 99.7(4)
O1 Zn N1 . 91.83(8)
O1' Zn N1 . 129.8(3)
N3 Zn N1 . 113.36(7)
O1 Zn N5 . 114.45(9)
O1' Zn N5 . 85.6(2)
N3 Zn N5 . 113.95(8)
N1 Zn N5 . 111.62(8)
O1 Zn N7 . 165.85(8)
O1' Zn N7 . 153.8(2)
N3 Zn N7 . 74.52(7)
N1 Zn N7 . 74.26(7)
N5 Zn N7 . 74.16(7)
C2 N1 C9 . 105.68(19)
C2 N1 Zn . 118.50(15)
C9 N1 Zn . 135.45(16)
C2 N2 C4 . 107.03(19)
C2 N2 C3 . 127.3(2)
C4 N2 C3 . 125.6(2)
C11 N3 C18 . 105.37(19)
C11 N3 Zn . 118.12(15)
C18 N3 Zn . 135.63(16)
C11 N4 C13 . 107.08(19)
C11 N4 C12 . 126.3(2)
C13 N4 C12 . 126.6(2)
C20 N5 C27 . 105.7(2)
C20 N5 Zn . 118.67(16)
C27 N5 Zn . 135.45(16)
C20 N6 C22 . 107.2(2)
C20 N6 C21 . 127.6(2)
C22 N6 C21 . 125.2(2)
C19 N7 C1 . 113.95(19)
C19 N7 C10 . 112.14(19)
C1 N7 C10 . 113.24(18)
C19 N7 Zn . 106.35(13)
C1 N7 Zn . 104.88(13)
C10 N7 Zn . 105.36(13)
N7 C1 C2 . 108.60(18)
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 . 112.7(2)
N1 C2 C1 . 122.6(2)
N2 C2 C1 . 124.7(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 . 116.5(2)
C6 C5 H5A . 121.8
C4 C5 H5A . 121.8
C5 C6 C7 . 121.8(2)
C5 C6 H6A . 119.1
C7 C6 H6A . 119.1
C8 C7 C6 . 121.6(2)
C8 C7 H7A . 119.2
C6 C7 H7A . 119.2
C7 C8 C9 . 117.1(2)
C7 C8 H8A . 121.4
C9 C8 H8A . 121.4
C8 C9 N1 . 130.6(2)
C8 C9 C4 . 120.7(2)
N1 C9 C4 . 108.7(2)
N7 C10 C11 . 108.52(18)
N7 C10 H10A . 110.0
C11 C10 H10A . 110.0
N7 C10 H10B . 110.0
C11 C10 H10B . 110.0
H10A C10 H10B . 108.4
N3 C11 N4 . 113.1(2)
N3 C11 C10 . 123.4(2)
N4 C11 C10 . 123.4(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 C14 . 131.4(2)
N4 C13 C18 . 106.1(2)
C14 C13 C18 . 122.5(2)
C15 C14 C13 . 116.5(2)
C15 C14 H14A . 121.7
C13 C14 H14A . 121.7
C14 C15 C16 . 121.6(2)
C14 C15 H15A . 119.2
C16 C15 H15A . 119.2
C17 C16 C15 . 121.3(2)
C17 C16 H16A . 119.3
C15 C16 H16A . 119.3
C16 C17 C18 . 117.6(2)
C16 C17 H17A . 121.2
C18 C17 H17A . 121.2
C17 C18 N3 . 131.3(2)
C17 C18 C13 . 120.4(2)
N3 C18 C13 . 108.3(2)
N7 C19 C20 . 107.57(19)
N7 C19 H19A . 110.2
C20 C19 H19A . 110.2
N7 C19 H19B . 110.2
C20 C19 H19B . 110.2
H19A C19 H19B . 108.5
N5 C20 N6 . 112.6(2)
N5 C20 C19 . 122.9(2)
N6 C20 C19 . 124.6(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
C23 C22 N6 . 131.5(2)
C23 C22 C27 . 122.5(3)
N6 C22 C27 . 105.9(2)
C24 C23 C22 . 116.6(3)
C24 C23 H23A . 121.7
C22 C23 H23A . 121.7
C23 C24 C25 . 122.0(3)
C23 C24 H24A . 119.0
C25 C24 H24A . 119.0
C24 C25 C26 . 121.2(3)
C24 C25 H25A . 119.4
C26 C25 H25A . 119.4
C27 C26 C25 . 117.5(3)
C27 C26 H26A . 121.2
C25 C26 H26A . 121.2
C26 C27 N5 . 131.4(2)
C26 C27 C22 . 120.0(2)
N5 C27 C22 . 108.6(2)
O1 C28 O2 . 122.3(2)
O1 C28 C29 . 119.2(2)
O2 C28 C29 . 118.3(2)
C28 O1 Zn . 122.54(18)
C30 C29 C28 . 125.5(3)
C30 C29 H29 . 117.3
C28 C29 H29 . 117.3
C29 C30 H30A . 120.0
C29 C30 H30B . 120.0
H30A C30 H30B . 120.0
C35 O9 H9A . 96.7
O9 C35 H35A . 109.5
O9 C35 H35B . 109.5
H35A C35 H35B . 109.5
O9 C35 H35C . 109.5
H35A C35 H35C . 109.5
H35B C35 H35C . 109.5
O9' O9' C35' 2_445 88.2(14)
O9' O9' H9'A 2_445 139.6
C35' O9' H9'A . 111.3
O9' C35' H9A . 86.6
O9' C35' H35D . 109.5
H9A C35' H35D . 74.3
O9' C35' H35E . 109.5
H9A C35' H35E . 52.4
H35D C35' H35E . 109.5
O9' C35' H35F . 109.5
H9A C35' H35F . 160.1
H35D C35' H35F . 109.5
H35E C35' H35F . 109.5
C33 N10 C32 . 121.9(3)
C33 N10 C31 . 121.23(17)
C32 N10 C31 . 116.8(2)
N10 C31 H31A . 109.5
N10 C31 H31B . 109.5
H31A C31 H31B . 109.5
N10 C31 H31C . 109.5
H31A C31 H31C . 109.5
H31B C31 H31C . 109.5
N10 C32 H32A . 109.5
N10 C32 H32B . 109.5
H32A C32 H32B . 109.5
N10 C32 H32C . 109.5
H32A C32 H32C . 109.5
H32B C32 H32C . 109.5
O7 C33 N10 . 125.6(3)
O7 C33 H33A . 117.2
N10 C33 H33A . 117.2
C34 O8 H8O . 102.5
O8 C34 H34A . 109.5
O8 C34 H34B . 109.5
H34A C34 H34B . 109.5
O8 C34 H34C . 109.5
H34A C34 H34C . 109.5
H34B C34 H34C . 109.5
O3 Cl O4 . 110.16(19)
O3 Cl O6 . 109.73(16)
O4 Cl O6 . 111.24(17)
O3 Cl O5 . 108.9(2)
O4 Cl O5 . 108.55(16)
O6 Cl O5 . 108.25(14)
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
Zn O1 . 1.988(2) y
Zn O1' . 2.021(7) ?
Zn N3 . 2.0433(19) y
Zn N1 . 2.0564(19) y
Zn N5 . 2.071(2) y
Zn N7 . 2.4497(19) y
N1 C2 . 1.326(3) ?
N1 C9 . 1.393(3) ?
N2 C2 . 1.347(3) ?
N2 C4 . 1.389(3) ?
N2 C3 . 1.462(3) ?
N3 C11 . 1.328(3) ?
N3 C18 . 1.400(3) ?
N4 C11 . 1.345(3) ?
N4 C13 . 1.385(3) ?
N4 C12 . 1.466(3) ?
N5 C20 . 1.332(3) ?
N5 C27 . 1.396(3) ?
N6 C20 . 1.351(3) ?
N6 C22 . 1.388(3) ?
N6 C21 . 1.463(3) ?
N7 C19 . 1.464(3) ?
N7 C1 . 1.465(3) ?
N7 C10 . 1.466(3) ?
C1 C2 . 1.493(3) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 C5 . 1.393(3) ?
C4 C9 . 1.398(3) ?
C5 C6 . 1.382(4) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.398(4) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.389(4) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.393(3) ?
C8 H8A . 0.9500 ?
C10 C11 . 1.497(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.391(3) ?
C13 C18 . 1.406(3) ?
C14 C15 . 1.383(4) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.413(4) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.385(4) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.391(3) ?
C17 H17A . 0.9500 ?
C19 C20 . 1.495(3) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 C23 . 1.386(4) ?
C22 C27 . 1.405(3) ?
C23 C24 . 1.376(4) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.392(5) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.394(4) ?
C25 H25A . 0.9500 ?
C26 C27 . 1.386(4) ?
C26 H26A . 0.9500 ?
C28 O1 . 1.235(3) ?
C28 O2 . 1.290(3) ?
C28 C29 . 1.474(4) ?
C29 C30 . 1.292(5) ?
C29 H29 . 0.9500 ?
C30 H30A . 0.9500 ?
C30 H30B . 0.9500 ?
C29' H29' . 0.9500 ?
O9 C35 . 1.473(15) ?
O9 H9A . 0.8500 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
O9' O9' 2_445 1.42(3) ?
O9' C35' . 1.473(15) ?
O9' H9'A . 0.8500 ?
C35' H9A . 1.2583 ?
C35' H35D . 0.9800 ?
C35' H35E . 0.9800 ?
C35' H35F . 0.9800 ?
O7 C33 . 1.221(4) ?
N10 C33 . 1.320(4) ?
N10 C32 . 1.439(4) ?
N10 C31 . 1.4743 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9500 ?
O8 C34 . 1.396(4) ?
O8 H8O . 0.8399 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
Cl O3 . 1.417(3) ?
Cl O4 . 1.426(2) ?
Cl O6 . 1.440(2) ?
Cl O5 . 1.441(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H8O O7 2_666 0.84 1.93 2.768(3) 179.9
