#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/35/1543557.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_1543557
loop_
_publ_author_name
'Jin-Xiang Chen'
'Wei-Er Lin'
'Ming Chen'
'Fu-Chang Que'
'Lei Tao'
'Xue-Lan Cen'
'Yang-Ming Zhou'
'Wen-Hua Chen'
_publ_section_title
;
 Synthesis and DNA photocleaving activities of ancillary ligand-containing
 zinc complexes of quaternized carboxylates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              195
_journal_page_last               201
_journal_paper_doi               10.1016/j.ica.2013.09.033
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C88 H106 N8 O37 Zn2'
_chemical_formula_weight         1998.55
_space_group_IT_number           32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.228(2)
_cell_length_b                   18.281(2)
_cell_length_c                   14.9489(19)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4981.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  REGAKU
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26183
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.8963
_exptl_absorpt_correction_T_min  0.8235
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.181
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+45.9147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                9228
_reflns_number_total             9717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-195-201-2.cif
_cod_data_source_block           '[Zn(BCbpy)2(H2O)4]2(BDC)2?13H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.033' was
changed to '10.1016/j.ica.2013.09.033'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      'P b a 2 '
_cod_database_code               1543557
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 1.0000 0.99059(10) 0.0155(3) Uani 1 2 d S . .
Zn2 Zn 0.0000 0.5000 -0.43045(10) 0.0131(3) Uani 1 2 d S . .
O1 O 0.8101(4) 0.9083(4) 0.9104(6) 0.0300(17) Uani 1 1 d . . .
O1W O 0.0385(3) 1.0739(4) 1.0880(5) 0.0220(15) Uani 1 1 d D . .
H1W1 H 0.0412 1.0577 1.1451 0.026 Uiso 1 1 d RD . .
H1W2 H 0.0822 1.0862 1.0753 0.026 Uiso 1 1 d RD . .
O2 O 0.8242(4) 0.8805(5) 1.0535(6) 0.0375(19) Uani 1 1 d . . .
O2W O 0.0453(3) 1.0688(4) 0.8956(5) 0.0195(14) Uani 1 1 d D . .
H2W2 H 0.0191 1.0961 0.8573 0.023 Uiso 1 1 d RD . .
H2W1 H 0.0847 1.0904 0.8955 0.023 Uiso 1 1 d RD . .
O3 O 0.1210(4) -0.3254(4) -0.4975(6) 0.0331(18) Uani 1 1 d . . .
O3W O -0.0721(3) 0.4601(3) -0.5270(5) 0.0204(14) Uani 1 1 d . . .
H3W1 H -0.0579 0.4175 -0.5423 0.024 Uiso 1 1 d R . .
H3W2 H -0.1115 0.4692 -0.5552 0.024 Uiso 1 1 d R . .
O4 O 0.0900(4) -0.3089(4) -0.3562(5) 0.0291(16) Uani 1 1 d . . .
O4W O -0.0694(3) 0.4530(3) -0.3356(4) 0.0160(13) Uani 1 1 d D . .
H4W1 H -0.0823 0.4072 -0.3430 0.019 Uiso 1 1 d RD . .
H4W2 H -0.0646 0.4823 -0.2883 0.019 Uiso 1 1 d RD . .
O5W O 0.4962(4) 0.7107(4) 0.7410(5) 0.0289(16) Uani 1 1 d D . .
H5W1 H 0.4991 0.6611 0.7246 0.035 Uiso 1 1 d RD . .
H5W2 H 0.4831 0.7250 0.8028 0.035 Uiso 1 1 d RD . .
O5 O 0.5021(5) 0.5605(4) 0.7265(5) 0.0310(18) Uani 1 1 d . . .
O6W O 0.2876(4) -0.0031(4) -0.1853(5) 0.0292(16) Uani 1 1 d D . .
H6W1 H 0.2449 0.0282 -0.1786 0.035 Uiso 1 1 d RD . .
H6W2 H 0.3333 0.0093 -0.1847 0.035 Uiso 1 1 d RD . .
O6 O 0.4897(7) 0.4412(5) 0.2584(6) 0.054(3) Uani 1 1 d . . .
O7W O -0.2065(6) 0.4940(7) 1.3093(8) 0.064(3) Uani 1 1 d . . .
H7W1 H -0.1848 0.5086 1.2625 0.077 Uiso 1 1 d R . .
H7W2 H -0.1742 0.4853 1.3489 0.077 Uiso 1 1 d R . .
O7 O 0.4462(5) 0.0258(10) 0.2992(6) 0.092(6) Uani 1 1 d . . .
O8W O 0.4902(8) -0.2910(8) 0.2465(10) 0.030(3) Uani 0.50 1 d PD . .
H8W1 H 0.5225 -0.2923 0.2842 0.036 Uiso 0.50 1 d PRD . .
H8W2 H 0.5160 -0.3353 0.2554 0.036 Uiso 0.50 1 d PRD . .
O8 O 0.4391(4) 0.0052(5) -0.1673(5) 0.0307(17) Uani 1 1 d . . .
O9W O 0.1012(11) -0.3052(6) 0.3198(10) 0.112(7) Uani 1 1 d . . .
H9W1 H 0.1295 -0.3374 0.2968 0.134 Uiso 1 1 d R . .
H9W2 H 0.1273 -0.2800 0.3560 0.134 Uiso 1 1 d R . .
O10W O 0.2390(11) -0.2589(12) 0.2844(16) 0.060(6) Uani 0.50 1 d P . .
H10A H 0.2488 -0.2254 0.2466 0.072 Uiso 0.50 1 d PR . .
H10B H 0.2249 -0.2384 0.3322 0.072 Uiso 0.50 1 d PR . .
O11W O 0.2915(14) -0.3875(8) 0.2310(10) 0.053(6) Uani 0.50 1 d PD . .
H11A H 0.2479 -0.3824 0.2341 0.064 Uiso 0.50 1 d PRD . .
H11B H 0.2953 -0.4253 0.2397 0.064 Uiso 0.50 1 d PRD . .
O12W O 0.1259(8) -0.1711(8) 0.2524(12) 0.032(4) Uani 0.50 1 d P . .
H12A H 0.1141 -0.1693 0.3079 0.039 Uiso 0.50 1 d PR . .
H12B H 0.1701 -0.1571 0.2483 0.039 Uiso 0.50 1 d PR . .
O13W O -0.2111(15) 0.6398(10) 1.2701(10) 0.077(9) Uani 0.50 1 d PD . .
H13A H -0.1805 0.6271 1.2946 0.092 Uiso 0.50 1 d PRD . .
H13B H -0.2568 0.6079 1.3208 0.092 Uiso 0.50 1 d PRD . .
N1 N 0.1037(4) 0.9411(4) 0.9940(6) 0.0182(14) Uani 1 1 d . . .
N4 N 0.2356(4) 0.0540(4) -0.4257(7) 0.0230(16) Uani 1 1 d . . .
N2 N 0.4462(4) 0.7662(4) 0.9766(6) 0.0190(16) Uani 1 1 d . . .
N3 N 0.0612(4) 0.3966(4) -0.4340(6) 0.0187(14) Uani 1 1 d . . .
C1 C 0.1445(5) 0.9364(5) 1.0659(8) 0.0258(19) Uani 1 1 d . . .
H1 H 0.1255 0.9553 1.1204 0.031 Uiso 1 1 calc R . .
C2 C 0.2138(5) 0.9054(6) 1.0671(8) 0.028(2) Uani 1 1 d . . .
H2 H 0.2414 0.9037 1.1210 0.034 Uiso 1 1 calc R . .
C3 C 0.2424(5) 0.8770(5) 0.9887(7) 0.0245(19) Uani 1 1 d . . .
C4 C 0.1973(5) 0.8795(5) 0.9140(7) 0.0201(18) Uani 1 1 d . . .
H4 H 0.2135 0.8575 0.8599 0.024 Uiso 1 1 calc R . .
C5 C 0.1305(5) 0.9125(5) 0.9163(7) 0.0206(18) Uani 1 1 d . . .
H5 H 0.1022 0.9158 0.8631 0.025 Uiso 1 1 calc R . .
C6 C 0.3159(5) 0.8414(5) 0.9853(8) 0.0224(18) Uani 1 1 d . . .
C7 C 0.3473(6) 0.8114(7) 1.0632(9) 0.042(3) Uani 1 1 d . . .
H7 H 0.3234 0.8161 1.1194 0.050 Uiso 1 1 calc R . .
C8 C 0.4137(6) 0.7749(7) 1.0562(8) 0.037(3) Uani 1 1 d . . .
H8 H 0.4364 0.7558 1.1084 0.044 Uiso 1 1 calc R . .
C9 C 0.4191(6) 0.7975(7) 0.9054(9) 0.036(3) Uani 1 1 d . . .
H9 H 0.4452 0.7944 0.8505 0.044 Uiso 1 1 calc R . .
C10 C 0.3533(6) 0.8351(7) 0.9081(8) 0.031(2) Uani 1 1 d . . .
H10 H 0.3343 0.8566 0.8550 0.037 Uiso 1 1 calc R . .
C11 C 0.5138(5) 0.7203(5) 0.9726(8) 0.028(2) Uani 1 1 d . . .
H11C H 0.5128 0.6907 0.9172 0.034 Uiso 1 1 calc R . .
H11D H 0.5139 0.6861 1.0240 0.034 Uiso 1 1 calc R . .
C12 C 0.5830(5) 0.7646(5) 0.9744(8) 0.025(2) Uani 1 1 d . . .
C13 C 0.6132(5) 0.7944(5) 0.8956(7) 0.025(2) Uani 1 1 d . . .
H13 H 0.5874 0.7900 0.8407 0.029 Uiso 1 1 calc R . .
C14 C 0.6794(5) 0.8298(6) 0.8979(8) 0.027(2) Uani 1 1 d . . .
H14 H 0.7002 0.8483 0.8441 0.033 Uiso 1 1 calc R . .
C15 C 0.7164(5) 0.8389(5) 0.9786(8) 0.026(2) Uani 1 1 d . . .
C16 C 0.6870(6) 0.8088(6) 1.0553(9) 0.033(3) Uani 1 1 d . . .
H16 H 0.7129 0.8130 1.1102 0.040 Uiso 1 1 calc R . .
C17 C 0.6202(6) 0.7725(6) 1.0534(8) 0.030(2) Uani 1 1 d . . .
H17 H 0.6003 0.7530 1.1070 0.036 Uiso 1 1 calc R . .
C18 C 0.7888(5) 0.8786(5) 0.9803(8) 0.029(2) Uani 1 1 d . . .
C19 C 0.0895(5) 0.3688(5) -0.3568(7) 0.0198(18) Uani 1 1 d . . .
H19 H 0.0862 0.3967 -0.3033 0.024 Uiso 1 1 calc R . .
C20 C 0.1233(5) 0.3000(5) -0.3545(7) 0.026(2) Uani 1 1 d . . .
H20 H 0.1442 0.2824 -0.3004 0.031 Uiso 1 1 calc R . .
C21 C 0.1262(5) 0.2587(4) -0.4295(8) 0.0208(17) Uani 1 1 d . . .
C22 C 0.0980(5) 0.2885(5) -0.5117(8) 0.027(2) Uani 1 1 d . . .
H22 H 0.1011 0.2626 -0.5666 0.032 Uiso 1 1 calc R . .
C23 C 0.0652(5) 0.3591(5) -0.5059(8) 0.025(2) Uani 1 1 d . . .
H23 H 0.0450 0.3795 -0.5589 0.030 Uiso 1 1 calc R . .
C24 C 0.1623(5) 0.1854(4) -0.4293(8) 0.0201(17) Uani 1 1 d . . .
C25 C 0.1675(6) 0.1471(6) -0.3491(8) 0.032(3) Uani 1 1 d . . .
H25 H 0.1460 0.1648 -0.2954 0.039 Uiso 1 1 calc R . .
C26 C 0.2053(6) 0.0826(6) -0.3520(9) 0.036(3) Uani 1 1 d . . .
H26 H 0.2105 0.0561 -0.2977 0.043 Uiso 1 1 calc R . .
C27 C 0.2254(7) 0.0884(6) -0.5009(9) 0.039(3) Uani 1 1 d . . .
H27 H 0.2437 0.0666 -0.5541 0.047 Uiso 1 1 calc R . .
C28 C 0.1893(6) 0.1551(6) -0.5081(9) 0.034(2) Uani 1 1 d . . .
H28 H 0.1834 0.1789 -0.5641 0.041 Uiso 1 1 calc R . .
C29 C 0.2806(5) -0.0144(5) -0.4203(9) 0.025(2) Uani 1 1 d . . .
H29A H 0.3098 -0.0136 -0.3644 0.030 Uiso 1 1 calc R . .
H29B H 0.3152 -0.0158 -0.4713 0.030 Uiso 1 1 calc R . .
C30 C 0.2340(4) -0.0822(4) -0.4217(8) 0.0205(19) Uani 1 1 d . . .
C31 C 0.2058(5) -0.1120(5) -0.3452(7) 0.0233(19) Uani 1 1 d . . .
H31 H 0.2121 -0.0870 -0.2900 0.028 Uiso 1 1 calc R . .
C32 C 0.1687(6) -0.1771(6) -0.3464(9) 0.029(2) Uani 1 1 d . . .
H32 H 0.1503 -0.1967 -0.2920 0.035 Uiso 1 1 calc R . .
C33 C 0.1574(5) -0.2150(4) -0.4264(8) 0.0232(19) Uani 1 1 d . . .
C34 C 0.1860(6) -0.1842(6) -0.5028(9) 0.029(2) Uani 1 1 d . . .
H34 H 0.1792 -0.2091 -0.5580 0.035 Uiso 1 1 calc R . .
C35 C 0.2233(5) -0.1204(5) -0.5034(8) 0.026(2) Uani 1 1 d . . .
H35 H 0.2422 -0.1013 -0.5578 0.031 Uiso 1 1 calc R . .
C36 C 0.1195(5) -0.2885(5) -0.4263(8) 0.025(2) Uani 1 1 d . . .
C37 C 0.5000 0.5000 0.6851(10) 0.013(2) Uani 1 2 d S . .
C38 C 0.5000 0.5000 0.5864(10) 0.018(3) Uani 1 2 d S . .
C39 C 0.4835(8) 0.4366(7) 0.5363(8) 0.041(3) Uani 1 1 d . . .
H39 H 0.4736 0.3919 0.5665 0.050 Uiso 1 1 calc R . .
C40 C 0.4815(11) 0.4388(7) 0.4439(8) 0.056(5) Uani 1 1 d . . .
H40 H 0.4670 0.3967 0.4111 0.068 Uiso 1 1 calc R . .
C41 C 0.5000 0.5000 0.4004(14) 0.0413(12) Uani 1 2 d S . .
C42 C 0.5000 0.5000 0.2982(15) 0.0413(12) Uani 1 2 d SU . .
C43 C 0.5000 0.0000 0.2615(15) 0.0413(12) Uani 1 2 d S . .
C44 C 0.5000 0.0000 0.1611(14) 0.0413(12) Uani 1 2 d S . .
C45 C 0.4380(7) 0.0240(9) 0.1128(8) 0.0413(12) Uani 1 1 d . . .
H45 H 0.3956 0.0404 0.1439 0.050 Uiso 1 1 calc R . .
C46 C 0.4386(7) 0.0239(8) 0.0205(8) 0.0413(12) Uani 1 1 d . . .
H46 H 0.3967 0.0402 -0.0115 0.050 Uiso 1 1 calc R . .
C47 C 0.5000 0.0000 -0.0257(13) 0.0413(12) Uani 1 2 d S . .
C48 C 0.5000 0.0000 -0.1292(14) 0.0413(12) Uani 1 2 d SU . .
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'
Zn Zn 0.2839 1.4301 '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'
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
O2W Zn1 O2W 93.3(4) . 2_575
O2W Zn1 O1W 87.2(3) . .
O2W Zn1 O1W 175.8(3) 2_575 .
O2W Zn1 O1W 175.8(3) . 2_575
O2W Zn1 O1W 87.2(3) 2_575 2_575
O1W Zn1 O1W 92.6(4) . 2_575
O2W Zn1 N1 93.5(3) . 2_575
O2W Zn1 N1 88.3(3) 2_575 2_575
O1W Zn1 N1 87.5(3) . 2_575
O1W Zn1 N1 90.7(3) 2_575 2_575
O2W Zn1 N1 88.3(3) . .
O2W Zn1 N1 93.5(3) 2_575 .
O1W Zn1 N1 90.7(3) . .
O1W Zn1 N1 87.5(3) 2_575 .
N1 Zn1 N1 177.3(5) 2_575 .
O4W Zn2 O4W 94.3(4) 2_565 .
O4W Zn2 O3W 176.1(3) 2_565 .
O4W Zn2 O3W 86.8(2) . .
O4W Zn2 O3W 86.8(2) 2_565 2_565
O4W Zn2 O3W 176.1(3) . 2_565
O3W Zn2 O3W 92.4(4) . 2_565
O4W Zn2 N3 93.6(3) 2_565 .
O4W Zn2 N3 88.3(3) . .
O3W Zn2 N3 90.1(3) . .
O3W Zn2 N3 87.9(3) 2_565 .
O4W Zn2 N3 88.3(3) 2_565 2_565
O4W Zn2 N3 93.6(3) . 2_565
O3W Zn2 N3 87.9(3) . 2_565
O3W Zn2 N3 90.1(3) 2_565 2_565
N3 Zn2 N3 177.2(5) . 2_565
Zn1 O1W H1W1 117.3 . .
Zn1 O1W H1W2 109.1 . .
H1W1 O1W H1W2 104.3 . .
Zn1 O2W H2W2 124.3 . .
Zn1 O2W H2W1 130.0 . .
H2W2 O2W H2W1 101.4 . .
Zn2 O3W H3W1 108.3 . .
Zn2 O3W H3W2 144.0 . .
H3W1 O3W H3W2 107.7 . .
Zn2 O4W H4W1 118.0 . .
Zn2 O4W H4W2 103.5 . .
H4W1 O4W H4W2 134.4 . .
H5W1 O5W H5W2 120.8 . .
H6W1 O6W H6W2 128.2 . .
H7W1 O7W H7W2 108.1 . .
H8W1 O8W H8W2 61.1 . .
H9W1 O9W H9W2 106.9 . .
H10A O10W H10B 107.8 . .
H11A O11W H11B 101.5 . .
H12A O12W H12B 107.2 . .
H13A O13W H13B 93.4 . .
C1 N1 C5 118.1(7) . .
C1 N1 Zn1 123.0(7) . .
C5 N1 Zn1 118.7(6) . .
C27 N4 C26 117.6(8) . .
C27 N4 C29 121.9(10) . .
C26 N4 C29 120.5(10) . .
C9 N2 C8 120.3(8) . .
C9 N2 C11 121.8(9) . .
C8 N2 C11 117.9(9) . .
C23 N3 C19 119.5(8) . .
C23 N3 Zn2 120.8(7) . .
C19 N3 Zn2 119.5(6) . .
N1 C1 C2 123.7(10) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 119.1(10) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 116.5(9) . .
C2 C3 C6 122.1(10) . .
C4 C3 C6 121.3(9) . .
C5 C4 C3 121.7(10) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 N1 120.8(9) . .
C4 C5 H5 119.6 . .
N1 C5 H5 119.6 . .
C10 C6 C7 118.1(9) . .
C10 C6 C3 121.4(10) . .
C7 C6 C3 120.5(10) . .
C8 C7 C6 118.6(11) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
N2 C8 C7 120.7(11) . .
N2 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
N2 C9 C10 121.5(11) . .
N2 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C6 C10 C9 120.4(11) . .
C6 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
N2 C11 C12 113.0(7) . .
N2 C11 H11C 109.0 . .
C12 C11 H11C 109.0 . .
N2 C11 H11D 109.0 . .
C12 C11 H11D 109.0 . .
H11C C11 H11D 107.8 . .
C17 C12 C13 119.0(9) . .
C17 C12 C11 119.3(10) . .
C13 C12 C11 121.6(10) . .
C14 C13 C12 120.5(10) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.2(11) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 119.0(9) . .
C16 C15 C18 121.2(10) . .
C14 C15 C18 119.8(10) . .
C15 C16 C17 121.0(11) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C12 C17 C16 120.2(11) . .
C12 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
O1 C18 O2 123.7(9) . .
O1 C18 C15 118.1(10) . .
O2 C18 C15 118.2(10) . .
N3 C19 C20 121.5(9) . .
N3 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C21 C20 C19 119.9(9) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 118.8(8) . .
C20 C21 C24 121.2(9) . .
C22 C21 C24 119.9(9) . .
C23 C22 C21 116.2(10) . .
C23 C22 H22 121.9 . .
C21 C22 H22 121.9 . .
N3 C23 C22 124.1(10) . .
N3 C23 H23 117.9 . .
C22 C23 H23 117.9 . .
C25 C24 C28 120.3(9) . .
C25 C24 C21 118.9(10) . .
C28 C24 C21 120.8(10) . .
C26 C25 C24 116.2(11) . .
C26 C25 H25 121.9 . .
C24 C25 H25 121.9 . .
N4 C26 C25 124.8(12) . .
N4 C26 H26 117.6 . .
C25 C26 H26 117.6 . .
N4 C27 C28 124.0(11) . .
N4 C27 H27 118.0 . .
C28 C27 H27 118.0 . .
C27 C28 C24 116.8(11) . .
C27 C28 H28 121.6 . .
C24 C28 H28 121.6 . .
N4 C29 C30 112.2(7) . .
N4 C29 H29A 109.2 . .
C30 C29 H29A 109.2 . .
N4 C29 H29B 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C31 C30 C35 118.2(8) . .
C31 C30 C29 121.9(10) . .
C35 C30 C29 119.7(10) . .
C32 C31 C30 121.4(10) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C31 C32 C33 121.0(11) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 116.9(9) . .
C34 C33 C36 122.5(10) . .
C32 C33 C36 120.5(10) . .
C35 C34 C33 123.3(12) . .
C35 C34 H34 118.3 . .
C33 C34 H34 118.3 . .
C34 C35 C30 119.2(10) . .
C34 C35 H35 120.4 . .
C30 C35 H35 120.4 . .
O4 C36 O3 124.3(8) . .
O4 C36 C33 117.9(9) . .
O3 C36 C33 117.7(10) . .
O5 C37 O5 121.6(14) . 2_665
O5 C37 C38 119.2(7) . .
O5 C37 C38 119.2(7) 2_665 .
C39 C38 C39 116.0(14) 2_665 .
C39 C38 C37 122.0(7) 2_665 .
C39 C38 C37 122.0(7) . .
C40 C39 C38 120.7(12) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C41 C40 C39 120.3(13) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C40 121.8(19) 2_665 .
C40 C41 C42 119.1(9) 2_665 .
C40 C41 C42 119.1(9) . .
O6 C42 O6 123(2) . 2_665
O6 C42 C41 118.6(10) . .
O6 C42 C41 118.6(10) 2_665 .
O7 C43 O7 125(2) 2_655 .
O7 C43 C44 117.4(11) 2_655 .
O7 C43 C44 117.4(11) . .
C45 C44 C45 118.4(18) . 2_655
C45 C44 C43 120.8(9) . .
C45 C44 C43 120.8(9) 2_655 .
C46 C45 C44 120.3(14) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C47 120.4(14) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C46 C47 C46 120.2(17) . 2_655
C46 C47 C48 119.9(9) . .
C46 C47 C48 119.9(9) 2_655 .
O8 C48 O8 125.8(19) 2_655 .
O8 C48 C47 117.1(10) 2_655 .
O8 C48 C47 117.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2W 2.069(7) .
Zn1 O2W 2.069(7) 2_575
Zn1 O1W 2.107(7) .
Zn1 O1W 2.107(7) 2_575
Zn1 N1 2.177(7) 2_575
Zn1 N1 2.177(7) .
Zn2 O4W 2.085(7) 2_565
Zn2 O4W 2.085(7) .
Zn2 O3W 2.084(7) .
Zn2 O3W 2.084(7) 2_565
Zn2 N3 2.196(7) .
Zn2 N3 2.196(7) 2_565
O1 C18 1.240(14) .
O1W H1W1 0.9056 .
O1W H1W2 0.8477 .
O2 C18 1.271(14) .
O2W H2W2 0.8977 .
O2W H2W1 0.8188 .
O3 C36 1.260(13) .
O3W H3W1 0.8508 .
O3W H3W2 0.8496 .
O4 C36 1.236(14) .
O4W H4W1 0.8777 .
O4W H4W2 0.8909 .
O5W H5W1 0.9402 .
O5W H5W2 0.9899 .
O5 C37 1.269(11) .
O6W H6W1 0.9710 .
O6W H6W2 0.8632 .
O6 C42 1.243(14) .
O7W H7W1 0.8457 .
O7W H7W2 0.8499 .
O7 C43 1.225(15) .
O8W H8W1 0.8170 .
O8W H8W2 0.9471 .
O8 C48 1.251(12) .
O9W H9W1 0.8531 .
O9W H9W2 0.8555 .
O10W H10A 0.8519 .
O10W H10B 0.8474 .
O11W H11A 0.8027 .
O11W H11B 0.7061 .
O12W H12A 0.8575 .
O12W H12B 0.8475 .
O13W H13A 0.7070 .
O13W H13B 1.2667 .
N1 C1 1.310(13) .
N1 C5 1.365(13) .
N4 C27 1.301(16) .
N4 C26 1.339(15) .
N4 C29 1.497(10) .
N2 C9 1.306(15) .
N2 C8 1.338(15) .
N2 C11 1.492(11) .
N3 C23 1.277(14) .
N3 C19 1.363(13) .
C1 C2 1.384(12) .
C1 H1 0.9500 .
C2 C3 1.383(15) .
C2 H2 0.9500 .
C3 C4 1.387(14) .
C3 C6 1.491(13) .
C4 C5 1.359(13) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C10 1.346(16) .
C6 C7 1.408(16) .
C7 C8 1.386(15) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.383(14) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.499(13) .
C11 H11C 0.9900 .
C11 H11D 0.9900 .
C12 C17 1.370(14) .
C12 C13 1.409(16) .
C13 C14 1.370(14) .
C13 H13 0.9500 .
C14 C15 1.392(16) .
C14 H14 0.9500 .
C15 C16 1.380(17) .
C15 C18 1.506(12) .
C16 C17 1.386(15) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C20 1.401(13) .
C19 H19 0.9500 .
C20 C21 1.353(15) .
C20 H20 0.9500 .
C21 C22 1.439(15) .
C21 C24 1.493(11) .
C22 C23 1.424(13) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.392(15) .
C24 C28 1.392(16) .
C25 C26 1.366(15) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.389(14) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.503(11) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.367(15) .
C30 C35 1.420(15) .
C31 C32 1.368(15) .
C31 H31 0.9500 .
C32 C33 1.397(16) .
C32 H32 0.9500 .
C33 C34 1.376(16) .
C33 C36 1.511(11) .
C34 C35 1.350(14) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C37 O5 1.269(11) 2_665
C37 C38 1.47(2) .
C38 C39 1.413(14) 2_665
C38 C39 1.413(14) .
C39 C40 1.384(15) .
C39 H39 0.9500 .
C40 C41 1.337(16) .
C40 H40 0.9500 .
C41 C40 1.337(16) 2_665
C41 C42 1.53(3) .
C42 O6 1.243(14) 2_665
C43 O7 1.225(15) 2_655
C43 C44 1.50(3) .
C44 C45 1.412(17) .
C44 C45 1.412(17) 2_655
C45 C46 1.379(14) .
C45 H45 0.9500 .
C46 C47 1.386(16) .
C46 H46 0.9500 .
C47 C46 1.386(16) 2_655
C47 C48 1.55(3) .
C48 O8 1.251(12) 2_655
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
O2W Zn1 N1 C1 118.0(7) . . . .
O2W Zn1 N1 C1 -148.8(7) 2_575 . . .
O1W Zn1 N1 C1 30.8(7) . . . .
O1W Zn1 N1 C1 -61.8(7) 2_575 . . .
N1 Zn1 N1 C1 -15.5(7) 2_575 . . .
O2W Zn1 N1 C5 -56.7(7) . . . .
O2W Zn1 N1 C5 36.4(7) 2_575 . . .
O1W Zn1 N1 C5 -144.0(7) . . . .
O1W Zn1 N1 C5 123.5(7) 2_575 . . .
N1 Zn1 N1 C5 169.8(6) 2_575 . . .
O4W Zn2 N3 C23 -148.0(7) 2_565 . . .
O4W Zn2 N3 C23 117.8(7) . . . .
O3W Zn2 N3 C23 31.0(7) . . . .
O3W Zn2 N3 C23 -61.3(7) 2_565 . . .
N3 Zn2 N3 C23 -15.1(7) 2_565 . . .
O4W Zn2 N3 C19 38.2(6) 2_565 . . .
O4W Zn2 N3 C19 -56.1(6) . . . .
O3W Zn2 N3 C19 -142.8(6) . . . .
O3W Zn2 N3 C19 124.8(6) 2_565 . . .
N3 Zn2 N3 C19 171.0(6) 2_565 . . .
C5 N1 C1 C2 1.4(14) . . . .
Zn1 N1 C1 C2 -173.4(8) . . . .
N1 C1 C2 C3 -0.5(16) . . . .
C1 C2 C3 C4 -2.3(15) . . . .
C1 C2 C3 C6 -178.6(9) . . . .
C2 C3 C4 C5 4.3(14) . . . .
C6 C3 C4 C5 -179.3(9) . . . .
C3 C4 C5 N1 -3.6(14) . . . .
C1 N1 C5 C4 0.7(13) . . . .
Zn1 N1 C5 C4 175.7(7) . . . .
C2 C3 C6 C10 -158.5(11) . . . .
C4 C3 C6 C10 25.3(14) . . . .
C2 C3 C6 C7 23.3(15) . . . .
C4 C3 C6 C7 -152.9(11) . . . .
C10 C6 C7 C8 -2.1(17) . . . .
C3 C6 C7 C8 176.1(10) . . . .
C9 N2 C8 C7 6.1(17) . . . .
C11 N2 C8 C7 -174.3(11) . . . .
C6 C7 C8 N2 -2.2(19) . . . .
C8 N2 C9 C10 -5.6(18) . . . .
C11 N2 C9 C10 174.8(11) . . . .
C7 C6 C10 C9 2.6(17) . . . .
C3 C6 C10 C9 -175.6(10) . . . .
N2 C9 C10 C6 1.2(19) . . . .
C9 N2 C11 C12 81.9(13) . . . .
C8 N2 C11 C12 -97.7(12) . . . .
N2 C11 C12 C17 98.9(11) . . . .
N2 C11 C12 C13 -85.1(12) . . . .
C17 C12 C13 C14 1.0(15) . . . .
C11 C12 C13 C14 -174.9(9) . . . .
C12 C13 C14 C15 -2.2(15) . . . .
C13 C14 C15 C16 2.9(15) . . . .
C13 C14 C15 C18 -179.4(9) . . . .
C14 C15 C16 C17 -2.5(16) . . . .
C18 C15 C16 C17 179.8(9) . . . .
C13 C12 C17 C16 -0.6(15) . . . .
C11 C12 C17 C16 175.5(9) . . . .
C15 C16 C17 C12 1.4(17) . . . .
C16 C15 C18 O1 -175.7(10) . . . .
C14 C15 C18 O1 6.7(13) . . . .
C16 C15 C18 O2 3.6(14) . . . .
C14 C15 C18 O2 -174.0(9) . . . .
C23 N3 C19 C20 0.4(13) . . . .
Zn2 N3 C19 C20 174.4(7) . . . .
N3 C19 C20 C21 -2.2(14) . . . .
C19 C20 C21 C22 3.6(14) . . . .
C19 C20 C21 C24 179.6(8) . . . .
C20 C21 C22 C23 -3.3(13) . . . .
C24 C21 C22 C23 -179.3(8) . . . .
C19 N3 C23 C22 -0.2(13) . . . .
Zn2 N3 C23 C22 -174.0(7) . . . .
C21 C22 C23 N3 1.6(14) . . . .
C20 C21 C24 C25 24.7(13) . . . .
C22 C21 C24 C25 -159.3(10) . . . .
C20 C21 C24 C28 -156.2(10) . . . .
C22 C21 C24 C28 19.8(13) . . . .
C28 C24 C25 C26 5.1(16) . . . .
C21 C24 C25 C26 -175.8(10) . . . .
C27 N4 C26 C25 -3.3(17) . . . .
C29 N4 C26 C25 175.5(11) . . . .
C24 C25 C26 N4 -1.4(18) . . . .
C26 N4 C27 C28 4.4(17) . . . .
C29 N4 C27 C28 -174.4(10) . . . .
N4 C27 C28 C24 -0.8(18) . . . .
C25 C24 C28 C27 -4.2(16) . . . .
C21 C24 C28 C27 176.7(10) . . . .
C27 N4 C29 C30 -97.7(12) . . . .
C26 N4 C29 C30 83.5(13) . . . .
N4 C29 C30 C31 -88.0(12) . . . .
N4 C29 C30 C35 97.2(11) . . . .
C35 C30 C31 C32 0.5(14) . . . .
C29 C30 C31 C32 -174.4(9) . . . .
C30 C31 C32 C33 -0.9(15) . . . .
C31 C32 C33 C34 0.8(15) . . . .
C31 C32 C33 C36 177.1(9) . . . .
C32 C33 C34 C35 -0.3(15) . . . .
C36 C33 C34 C35 -176.5(9) . . . .
C33 C34 C35 C30 -0.1(15) . . . .
C31 C30 C35 C34 0.1(13) . . . .
C29 C30 C35 C34 175.0(9) . . . .
C34 C33 C36 O4 -173.9(10) . . . .
C32 C33 C36 O4 10.0(14) . . . .
C34 C33 C36 O3 7.0(14) . . . .
C32 C33 C36 O3 -169.0(9) . . . .
O5 C37 C38 C39 12.6(9) . . . 2_665
O5 C37 C38 C39 -167.4(9) 2_665 . . 2_665
O5 C37 C38 C39 -167.4(9) . . . .
O5 C37 C38 C39 12.6(9) 2_665 . . .
C39 C38 C39 C40 -2.2(14) 2_665 . . .
C37 C38 C39 C40 177.8(14) . . . .
C38 C39 C40 C41 4(3) . . . .
C39 C40 C41 C40 -2.2(14) . . . 2_665
C39 C40 C41 C42 177.8(14) . . . .
C40 C41 C42 O6 173.1(12) 2_665 . . .
C40 C41 C42 O6 -6.9(12) . . . .
C40 C41 C42 O6 -6.9(12) 2_665 . . 2_665
C40 C41 C42 O6 173.1(12) . . . 2_665
O7 C43 C44 C45 175.6(12) 2_655 . . .
O7 C43 C44 C45 -4.4(12) . . . .
O7 C43 C44 C45 -4.4(12) 2_655 . . 2_655
O7 C43 C44 C45 175.6(12) . . . 2_655
C45 C44 C45 C46 -0.1(12) 2_655 . . .
C43 C44 C45 C46 179.9(12) . . . .
C44 C45 C46 C47 0(2) . . . .
C45 C46 C47 C46 -0.1(12) . . . 2_655
C45 C46 C47 C48 179.9(12) . . . .
C46 C47 C48 O8 163.6(8) . . . 2_655
C46 C47 C48 O8 -16.4(8) 2_655 . . 2_655
C46 C47 C48 O8 -16.4(8) . . . .
C46 C47 C48 O8 163.6(8) 2_655 . . .
