#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210383.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_7210383
loop_
_publ_author_name
'Du, Peng'
'Yang, Yan'
'Yang, Jin'
'Liu, Ying-Ying'
'Kan, Wei-Qiu'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of MOFs based on a tricarboxylic acid and various N-donor
 ligands: syntheses, structures, and properties
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6986
_journal_paper_doi               10.1039/c3ce40828k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C72 H58 N8 O18 Zn3'
_chemical_formula_sum            'C72 H58 N8 O18 Zn3'
_chemical_formula_weight         1519.50
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 103.730(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2960(10)
_cell_length_b                   10.9930(4)
_cell_length_c                   27.0310(9)
_cell_measurement_reflns_used    3452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1591
_cell_measurement_theta_min      2.9378
_cell_volume                     6724.6(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.7406
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+6.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                4315
_reflns_number_total             5912
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40828k.txt
_cod_data_source_block           Compound-8
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6724.6(4)
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7210383
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_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
Zn1 Zn 0.28416(2) 0.18562(4) 0.046403(16) 0.02986(16) Uani 1 1 d .
Zn2 Zn 0.5000 0.34928(6) -0.2500 0.0406(2) Uani 1 2 d S
C1 C 0.36986(17) 0.1523(3) -0.07785(15) 0.0314(9) Uani 1 1 d .
C2 C 0.38283(17) 0.2245(4) -0.11521(14) 0.0324(9) Uani 1 1 d .
H2 H 0.3622 0.2965 -0.1247 0.039 Uiso 1 1 calc R
C3 C 0.42744(18) 0.1890(4) -0.13897(14) 0.0334(9) Uani 1 1 d .
C4 C 0.45533(18) 0.0793(4) -0.12694(15) 0.0366(10) Uani 1 1 d .
H4 H 0.4843 0.0549 -0.1433 0.044 Uiso 1 1 calc R
C5 C 0.44053(19) 0.0048(4) -0.09064(16) 0.0393(10) Uani 1 1 d .
C6 C 0.39873(18) 0.0425(4) -0.06477(16) 0.0378(10) Uani 1 1 d .
H6 H 0.3903 -0.0053 -0.0390 0.045 Uiso 1 1 calc R
C7 C 0.32446(18) 0.1904(3) -0.05032(16) 0.0346(9) Uani 1 1 d .
C8 C 0.4422(2) 0.2718(4) -0.17868(15) 0.0406(10) Uani 1 1 d .
C9 C 0.4491(2) -0.1914(4) -0.0500(2) 0.0534(13) Uani 1 1 d .
H9A H 0.4076 -0.2099 -0.0636 0.064 Uiso 1 1 calc R
H9B H 0.4542 -0.1602 -0.0156 0.064 Uiso 1 1 calc R
C10 C 0.4862(2) -0.3018(4) -0.05034(18) 0.0437(11) Uani 1 1 d .
C11 C 0.4781(2) -0.3754(4) -0.09301(19) 0.0531(12) Uani 1 1 d .
H11 H 0.4465 -0.3610 -0.1207 0.064 Uiso 1 1 calc R
C12 C 0.5165(2) -0.4698(4) -0.09480(17) 0.0472(12) Uani 1 1 d .
H12 H 0.5107 -0.5179 -0.1239 0.057 Uiso 1 1 calc R
C13 C 0.56375(19) -0.4942(3) -0.05374(16) 0.0367(10) Uani 1 1 d .
C14 C 0.57000(19) -0.4240(4) -0.01001(16) 0.0403(10) Uani 1 1 d .
H14 H 0.6001 -0.4412 0.0185 0.048 Uiso 1 1 calc R
C15 C 0.5316(2) -0.3286(4) -0.00868(18) 0.0437(11) Uani 1 1 d .
H15 H 0.5365 -0.2818 0.0207 0.052 Uiso 1 1 calc R
C16 C 0.6053(2) -0.5937(4) -0.05692(15) 0.0380(10) Uani 1 1 d .
C17 C 0.5823(2) -0.7073(4) -0.07551(18) 0.0508(12) Uani 1 1 d .
H17 H 0.5416 -0.7183 -0.0850 0.061 Uiso 1 1 calc R
C18 C 0.6189(3) -0.8023(4) -0.0799(2) 0.0716(17) Uani 1 1 d .
H18 H 0.6029 -0.8774 -0.0917 0.086 Uiso 1 1 calc R
C19 C 0.6781(3) -0.7873(4) -0.0672(2) 0.0785(19) Uani 1 1 d .
H19 H 0.7025 -0.8514 -0.0715 0.094 Uiso 1 1 calc R
C20 C 0.7029(2) -0.6771(4) -0.04780(19) 0.0572(14) Uani 1 1 d .
H20 H 0.7438 -0.6686 -0.0382 0.069 Uiso 1 1 calc R
C21 C 0.6668(2) -0.5797(3) -0.04273(15) 0.0381(10) Uani 1 1 d .
C22 C 0.69686(18) -0.4613(4) -0.02339(16) 0.0343(10) Uani 1 1 d .
C23 C 0.4018(2) 0.1494(4) 0.12089(17) 0.0504(12) Uani 1 1 d .
H23 H 0.4211 0.1824 0.0975 0.060 Uiso 1 1 calc R
C24 C 0.42966(18) 0.1142(4) 0.16608(16) 0.0452(11) Uani 1 1 d U
H24 H 0.4700 0.1163 0.1808 0.054 Uiso 1 1 calc R
C25 C 0.3350(2) 0.0864(5) 0.15327(17) 0.0516(13) Uani 1 1 d .
H25 H 0.2986 0.0646 0.1591 0.062 Uiso 1 1 calc R
C26 C 0.4041(7) 0.0520(14) 0.2436(5) 0.056(4) Uani 0.50 1 d P
C26' C 0.4014(8) -0.0103(15) 0.2319(6) 0.074(5) Uani 0.50 1 d PU
C27 C 0.3493(3) 0.0121(9) 0.2612(2) 0.083(2) Uani 1 1 d .
C28 C 0.3209(3) -0.0974(8) 0.2587(2) 0.087(2) Uani 1 1 d .
H28 H 0.3311 -0.1607 0.2396 0.104 Uiso 1 1 calc R
C29 C 0.2764(3) -0.1141(6) 0.2849(2) 0.0785(18) Uani 1 1 d .
H29 H 0.2573 -0.1888 0.2830 0.094 Uiso 1 1 calc R
C30 C 0.2604(3) -0.0230(7) 0.31303(19) 0.0690(17) Uani 1 1 d .
C31 C 0.2894(3) 0.0871(8) 0.3146(2) 0.094(2) Uani 1 1 d .
H31 H 0.2789 0.1514 0.3330 0.112 Uiso 1 1 calc R
C32 C 0.3341(3) 0.1034(8) 0.2891(3) 0.096(2) Uani 1 1 d .
H32 H 0.3536 0.1776 0.2912 0.115 Uiso 1 1 calc R
C33 C 0.5781(3) 0.5738(5) -0.2385(3) 0.0754(17) Uani 1 1 d .
H33 H 0.5510 0.6137 -0.2642 0.090 Uiso 1 1 calc R
C34 C 0.6306(3) 0.6137(5) -0.2198(3) 0.0720(15) Uani 1 1 d U
H34 H 0.6479 0.6842 -0.2285 0.086 Uiso 1 1 calc R
C35 C 0.6153(3) 0.4441(6) -0.1839(2) 0.0675(16) Uani 1 1 d .
H35 H 0.6223 0.3765 -0.1626 0.081 Uiso 1 1 calc R
C36 C 0.7167(3) 0.5409(7) -0.1552(2) 0.096(2) Uani 1 1 d .
H36A H 0.7238 0.4805 -0.1282 0.116 Uiso 1 1 calc R
H36B H 0.7227 0.6206 -0.1394 0.116 Uiso 1 1 calc R
N1 N 0.34298(15) 0.1342(3) 0.11071(12) 0.0352(8) Uani 1 1 d .
N2 N 0.38618(17) 0.0743(4) 0.18624(14) 0.0587(11) Uani 1 1 d U
N3 N 0.5655(2) 0.4668(4) -0.21699(16) 0.0570(11) Uani 1 1 d .
N4 N 0.6544(2) 0.5308(5) -0.18498(18) 0.0722(13) Uani 1 1 d U
O1 O 0.33023(14) 0.1518(3) -0.00576(11) 0.0454(8) Uani 1 1 d .
O2 O 0.28387(13) 0.2581(3) -0.07399(11) 0.0436(7) Uani 1 1 d .
O3 O 0.48232(14) 0.2363(3) -0.19984(12) 0.0530(8) Uani 1 1 d .
O4 O 0.41660(19) 0.3690(3) -0.18813(15) 0.0772(12) Uani 1 1 d .
O5 O 0.46960(15) -0.1046(3) -0.08180(13) 0.0596(10) Uani 1 1 d .
O6 O 0.68574(13) -0.3690(2) -0.05111(11) 0.0387(7) Uani 1 1 d .
O7 O 0.73323(14) -0.4654(2) 0.01951(11) 0.0454(8) Uani 1 1 d .
O1W O 0.3108(3) 0.4776(6) -0.1828(3) 0.155(2) Uani 1 1 d U
O2W O 0.1957(3) -0.1252(7) 0.0998(3) 0.183(3) Uani 1 1 d U
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O2 157.63(12) . 7
O1 Zn1 N1 100.76(13) . .
O2 Zn1 N1 101.59(13) 7 .
O1 Zn1 O7 87.83(12) . 3_455
O2 Zn1 O7 86.56(12) 7 3_455
N1 Zn1 O7 107.03(12) . 3_455
O1 Zn1 O6 89.66(11) . 5_655
O2 Zn1 O6 87.92(11) 7 5_655
N1 Zn1 O6 93.84(12) . 5_655
O7 Zn1 O6 159.09(11) 3_455 5_655
O1 Zn1 Zn1 76.36(9) . 7
O2 Zn1 Zn1 81.69(9) 7 7
N1 Zn1 Zn1 166.19(10) . 7
O7 Zn1 Zn1 86.47(8) 3_455 7
O6 Zn1 Zn1 72.77(8) 5_655 7
O3 Zn2 O3 101.04(19) 2_654 .
O3 Zn2 N3 116.63(14) 2_654 .
O3 Zn2 N3 111.02(16) . .
O3 Zn2 N3 111.02(16) 2_654 2_654
O3 Zn2 N3 116.63(14) . 2_654
N3 Zn2 N3 101.2(3) . 2_654
C2 C1 C6 120.9(4) . .
C2 C1 C7 120.7(4) . .
C6 C1 C7 118.4(4) . .
C1 C2 C3 119.5(4) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 119.9(4) . .
C4 C3 C8 121.6(4) . .
C2 C3 C8 118.5(4) . .
C3 C4 C5 120.3(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
O5 C5 C4 116.5(4) . .
O5 C5 C6 123.3(4) . .
C4 C5 C6 120.1(4) . .
C1 C6 C5 119.1(4) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
O2 C7 O1 126.0(4) . .
O2 C7 C1 116.8(4) . .
O1 C7 C1 117.2(4) . .
O4 C8 O3 123.5(4) . .
O4 C8 C3 119.6(4) . .
O3 C8 C3 116.9(4) . .
O5 C9 C10 105.1(3) . .
O5 C9 H9A 110.7 . .
C10 C9 H9A 110.7 . .
O5 C9 H9B 110.7 . .
C10 C9 H9B 110.7 . .
H9A C9 H9B 108.8 . .
C15 C10 C11 118.8(4) . .
C15 C10 C9 120.0(4) . .
C11 C10 C9 121.1(4) . .
C12 C11 C10 120.5(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 121.0(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C14 C13 C12 118.3(4) . .
C14 C13 C16 121.5(4) . .
C12 C13 C16 120.1(4) . .
C15 C14 C13 120.3(4) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C10 C15 C14 121.0(4) . .
C10 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C21 C16 C17 118.3(4) . .
C21 C16 C13 123.1(4) . .
C17 C16 C13 118.6(4) . .
C18 C17 C16 121.0(5) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C19 C18 C17 120.2(5) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 120.7(5) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 120.1(5) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C16 119.5(4) . .
C20 C21 C22 117.2(4) . .
C16 C21 C22 123.2(4) . .
O6 C22 O7 125.2(4) . .
O6 C22 C21 118.6(4) . .
O7 C22 C21 116.2(4) . .
C24 C23 N1 114.4(4) . .
C24 C23 H23 122.8 . .
N1 C23 H23 122.8 . .
C23 C24 N2 103.0(4) . .
C23 C24 H24 128.5 . .
N2 C24 H24 128.5 . .
N2 C25 N1 109.9(4) . .
N2 C25 H25 125.1 . .
N1 C25 H25 125.1 . .
C26' C26 N2 75(2) . .
C26' C26 C27 83(2) . .
N2 C26 C27 108.4(9) . .
C26 C26' N2 76.2(19) . .
C26 C26' C27 70(2) . .
N2 C26' C27 104.3(10) . .
C32 C27 C28 119.5(7) . .
C32 C27 C26 108.1(9) . .
C28 C27 C26 131.9(9) . .
C32 C27 C26' 135.5(10) . .
C28 C27 C26' 104.6(9) . .
C26 C27 C26' 27.4(7) . .
C27 C28 C29 119.9(7) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 121.3(7) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C29 C30 C31 117.7(6) . .
C29 C30 C36 122.6(7) . 8_456
C31 C30 C36 119.5(7) . 8_456
C30 C31 C32 121.0(7) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C27 C32 C31 120.6(8) . .
C27 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C34 C33 N3 113.9(6) . .
C34 C33 H33 123.0 . .
N3 C33 H33 123.0 . .
C33 C34 N4 104.0(5) . .
C33 C34 H34 128.0 . .
N4 C34 H34 128.0 . .
N3 C35 N4 110.5(6) . .
N3 C35 H35 124.8 . .
N4 C35 H35 124.8 . .
N4 C36 C30 112.9(4) . 8
N4 C36 H36A 109.0 . .
C30 C36 H36A 109.0 8 .
N4 C36 H36B 109.0 . .
C30 C36 H36B 109.0 8 .
H36A C36 H36B 107.8 . .
C25 N1 C23 102.7(4) . .
C25 N1 Zn1 130.9(3) . .
C23 N1 Zn1 126.3(3) . .
C25 N2 C24 110.1(4) . .
C25 N2 C26' 127.8(8) . .
C24 N2 C26' 118.7(8) . .
C25 N2 C26 133.6(7) . .
C24 N2 C26 114.6(7) . .
C26' N2 C26 28.5(7) . .
C35 N3 C33 102.0(5) . .
C35 N3 Zn2 128.9(4) . .
C33 N3 Zn2 124.8(4) . .
C35 N4 C34 109.5(5) . .
C35 N4 C36 129.0(6) . .
C34 N4 C36 121.4(5) . .
C7 O1 Zn1 131.4(3) . .
C7 O2 Zn1 124.1(3) . 7
C8 O3 Zn2 114.6(3) . .
C5 O5 C9 117.7(3) . .
C22 O6 Zn1 135.6(3) . 5_655
C22 O7 Zn1 119.8(3) . 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.999(3) .
Zn1 O2 2.003(3) 7
Zn1 N1 2.022(3) .
Zn1 O7 2.070(3) 3_455
Zn1 O6 2.129(3) 5_655
Zn1 Zn1 2.9891(8) 7
Zn2 O3 1.953(3) 2_654
Zn2 O3 1.953(3) .
Zn2 N3 2.036(4) .
Zn2 N3 2.036(4) 2_654
C1 C2 1.373(5) .
C1 C6 1.386(6) .
C1 C7 1.491(5) .
C2 C3 1.401(5) .
C2 H2 0.9300 .
C3 C4 1.372(6) .
C3 C8 1.509(6) .
C4 C5 1.383(6) .
C4 H4 0.9300 .
C5 O5 1.372(5) .
C5 C6 1.390(6) .
C6 H6 0.9300 .
C7 O2 1.253(5) .
C7 O1 1.254(5) .
C8 O4 1.221(5) .
C8 O3 1.267(5) .
C9 O5 1.440(5) .
C9 C10 1.492(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.381(6) .
C10 C11 1.384(7) .
C11 C12 1.378(6) .
C11 H11 0.9300 .
C12 C13 1.391(6) .
C12 H12 0.9300 .
C13 C14 1.390(6) .
C13 C16 1.477(6) .
C14 C15 1.384(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.401(6) .
C16 C17 1.405(6) .
C17 C18 1.372(7) .
C17 H17 0.9300 .
C18 C19 1.349(8) .
C18 H18 0.9300 .
C19 C20 1.391(7) .
C19 H19 0.9300 .
C20 C21 1.388(6) .
C20 H20 0.9300 .
C21 C22 1.511(6) .
C22 O6 1.251(5) .
C22 O7 1.264(5) .
C23 C24 1.299(6) .
C23 N1 1.343(6) .
C23 H23 0.9300 .
C24 N2 1.333(6) .
C24 H24 0.9300 .
C25 N2 1.315(5) .
C25 N1 1.317(5) .
C25 H25 0.9300 .
C26 C26' 0.750(18) .
C26 N2 1.526(13) .
C26 C27 1.528(17) .
C26' N2 1.519(16) .
C26' C27 1.617(19) .
C27 C32 1.353(10) .
C27 C28 1.367(10) .
C28 C29 1.400(9) .
C28 H28 0.9300 .
C29 C30 1.361(9) .
C29 H29 0.9300 .
C30 C31 1.383(9) .
C30 C36 1.493(8) 8_456
C31 C32 1.390(10) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.284(8) .
C33 N3 1.373(7) .
C33 H33 0.9300 .
C34 N4 1.333(8) .
C34 H34 0.9300 .
C35 N3 1.311(7) .
C35 N4 1.324(7) .
C35 H35 0.9300 .
C36 N4 1.487(7) .
C36 C30 1.493(8) 8
C36 H36A 0.9700 .
C36 H36B 0.9700 .
O2 Zn1 2.003(3) 7
O6 Zn1 2.129(3) 5_655
O7 Zn1 2.070(3) 3_545
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_4
C6 C1 C2 C3 -2.5(6) . .
C7 C1 C2 C3 177.3(3) . .
C1 C2 C3 C4 3.8(6) . .
C1 C2 C3 C8 -178.0(3) . .
C2 C3 C4 C5 -1.4(6) . .
C8 C3 C4 C5 -179.5(4) . .
C3 C4 C5 O5 178.5(4) . .
C3 C4 C5 C6 -2.3(6) . .
C2 C1 C6 C5 -1.2(6) . .
C7 C1 C6 C5 179.0(4) . .
O5 C5 C6 C1 -177.3(4) . .
C4 C5 C6 C1 3.6(6) . .
C2 C1 C7 O2 27.9(5) . .
C6 C1 C7 O2 -152.2(4) . .
C2 C1 C7 O1 -152.2(4) . .
C6 C1 C7 O1 27.7(5) . .
C4 C3 C8 O4 -179.7(4) . .
C2 C3 C8 O4 2.2(6) . .
C4 C3 C8 O3 -1.1(6) . .
C2 C3 C8 O3 -179.2(4) . .
O5 C9 C10 C15 103.8(5) . .
O5 C9 C10 C11 -72.7(6) . .
C15 C10 C11 C12 -3.3(7) . .
C9 C10 C11 C12 173.3(4) . .
C10 C11 C12 C13 0.7(7) . .
C11 C12 C13 C14 2.5(7) . .
C11 C12 C13 C16 -178.3(4) . .
C12 C13 C14 C15 -3.1(6) . .
C16 C13 C14 C15 177.7(4) . .
C11 C10 C15 C14 2.6(7) . .
C9 C10 C15 C14 -173.9(4) . .
C13 C14 C15 C10 0.6(7) . .
C14 C13 C16 C21 -48.6(6) . .
C12 C13 C16 C21 132.3(5) . .
C14 C13 C16 C17 132.1(4) . .
C12 C13 C16 C17 -47.1(6) . .
C21 C16 C17 C18 -0.3(7) . .
C13 C16 C17 C18 179.1(5) . .
C16 C17 C18 C19 -1.2(9) . .
C17 C18 C19 C20 2.3(10) . .
C18 C19 C20 C21 -2.0(9) . .
C19 C20 C21 C16 0.5(7) . .
C19 C20 C21 C22 -177.6(5) . .
C17 C16 C21 C20 0.6(6) . .
C13 C16 C21 C20 -178.7(4) . .
C17 C16 C21 C22 178.5(4) . .
C13 C16 C21 C22 -0.8(6) . .
C20 C21 C22 O6 120.1(4) . .
C16 C21 C22 O6 -57.9(6) . .
C20 C21 C22 O7 -57.6(5) . .
C16 C21 C22 O7 124.5(4) . .
N1 C23 C24 N2 -0.2(6) . .
C27 C26 C26' N2 111.2(5) . .
N2 C26 C26' C27 -111.2(5) . .
C26' C26 C27 C32 178.5(19) . .
N2 C26 C27 C32 -109.7(9) . .
C26' C26 C27 C28 7(2) . .
N2 C26 C27 C28 79.3(11) . .
N2 C26 C27 C26' 72(2) . .
C26 C26' C27 C32 -2(3) . .
N2 C26' C27 C32 -71.2(14) . .
C26 C26' C27 C28 -174.3(18) . .
N2 C26' C27 C28 116.6(9) . .
N2 C26' C27 C26 -69.2(18) . .
C32 C27 C28 C29 0.1(9) . .
C26 C27 C28 C29 170.2(8) . .
C26' C27 C28 C29 173.8(8) . .
C27 C28 C29 C30 0.1(9) . .
C28 C29 C30 C31 0.5(8) . .
C28 C29 C30 C36 -174.8(5) . 8_456
C29 C30 C31 C32 -1.2(9) . .
C36 C30 C31 C32 174.2(5) 8_456 .
C28 C27 C32 C31 -0.8(10) . .
C26 C27 C32 C31 -173.1(7) . .
C26' C27 C32 C31 -172.1(10) . .
C30 C31 C32 C27 1.4(10) . .
N3 C33 C34 N4 0.6(7) . .
N2 C25 N1 C23 -0.1(5) . .
N2 C25 N1 Zn1 -176.3(3) . .
C24 C23 N1 C25 0.2(6) . .
C24 C23 N1 Zn1 176.6(3) . .
O1 Zn1 N1 C25 -148.1(4) . .
O2 Zn1 N1 C25 32.9(4) 7 .
O7 Zn1 N1 C25 -57.0(4) 3_455 .
O6 Zn1 N1 C25 121.6(4) 5_655 .
Zn1 Zn1 N1 C25 135.4(4) 7 .
O1 Zn1 N1 C23 36.6(4) . .
O2 Zn1 N1 C23 -142.4(3) 7 .
O7 Zn1 N1 C23 127.6(3) 3_455 .
O6 Zn1 N1 C23 -53.8(4) 5_655 .
Zn1 Zn1 N1 C23 -39.9(6) 7 .
N1 C25 N2 C24 0.0(6) . .
N1 C25 N2 C26' -158.5(9) . .
N1 C25 N2 C26 164.3(9) . .
C23 C24 N2 C25 0.1(6) . .
C23 C24 N2 C26' 160.8(8) . .
C23 C24 N2 C26 -167.5(7) . .
C26 C26' N2 C25 -114(2) . .
C27 C26' N2 C25 -49.3(13) . .
C26 C26' N2 C24 89(2) . .
C27 C26' N2 C24 153.7(7) . .
C27 C26' N2 C26 64(2) . .
C26' C26 N2 C25 91(2) . .
C27 C26 N2 C25 13.9(15) . .
C26' C26 N2 C24 -105(2) . .
C27 C26 N2 C24 177.6(7) . .
C27 C26 N2 C26' -77(2) . .
N4 C35 N3 C33 0.6(6) . .
N4 C35 N3 Zn2 157.9(3) . .
C34 C33 N3 C35 -0.8(6) . .
C34 C33 N3 Zn2 -159.3(4) . .
O3 Zn2 N3 C35 -70.9(4) 2_654 .
O3 Zn2 N3 C35 44.1(4) . .
N3 Zn2 N3 C35 168.5(5) 2_654 .
O3 Zn2 N3 C33 81.7(4) 2_654 .
O3 Zn2 N3 C33 -163.4(4) . .
N3 Zn2 N3 C33 -38.9(4) 2_654 .
N3 C35 N4 C34 -0.3(6) . .
N3 C35 N4 C36 -178.3(5) . .
C33 C34 N4 C35 -0.2(6) . .
C33 C34 N4 C36 178.0(5) . .
C30 C36 N4 C35 109.6(7) 8 .
C30 C36 N4 C34 -68.1(8) 8 .
O2 C7 O1 Zn1 -4.2(6) . .
C1 C7 O1 Zn1 175.9(3) . .
O2 Zn1 O1 C7 17.3(6) 7 .
N1 Zn1 O1 C7 -160.2(4) . .
O7 Zn1 O1 C7 92.8(4) 3_455 .
O6 Zn1 O1 C7 -66.4(4) 5_655 .
Zn1 Zn1 O1 C7 6.0(3) 7 .
O1 C7 O2 Zn1 -3.1(6) . 7
C1 C7 O2 Zn1 176.9(2) . 7
O4 C8 O3 Zn2 -0.6(6) . .
C3 C8 O3 Zn2 -179.1(3) . .
O3 Zn2 O3 C8 -144.8(3) 2_654 .
N3 Zn2 O3 C8 90.9(3) . .
N3 Zn2 O3 C8 -24.3(4) 2_654 .
C4 C5 O5 C9 -171.0(4) . .
C6 C5 O5 C9 9.9(7) . .
C10 C9 O5 C5 176.4(4) . .
O7 C22 O6 Zn1 0.6(6) . 5_655
C21 C22 O6 Zn1 -176.9(3) . 5_655
O6 C22 O7 Zn1 -4.4(5) . 3_545
C21 C22 O7 Zn1 173.1(3) . 3_545
