#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/25/2232543.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_2232543
loop_
_publ_author_name
'Zhu, Xiao-Hong'
'Cheng, Xiao-Chun'
_publ_section_title
;
 Poly[tetra-n-butylammonium
 [(μ₅-benzene-1,3,5-tricarboxylato)(μ₄-benzene-1,3,5-tricarboxylato)-μ₃-hydroxido-trizincate]
 0.25-hydrate]
;
_journal_coeditor_code           ZS2153
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1641
_journal_paper_doi               10.1107/S1600536811044485
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C16 H36 N) [Zn3 (C9 H3 O6)2 (O H)], 0.25H2 O'
_chemical_formula_moiety         'C16 H36 N +, C18 H7 O13 Zn3 -, 0.25(H2 O)'
_chemical_formula_sum            'C34 H43 N O13.25 Zn3'
_chemical_formula_weight         873.86
_chemical_name_systematic
;
Poly[tetra-n-butylammonium [(μ₅-benzene-1,3,5-tricarboxylato)(μ₄-
benzene-1,3,5-tricarboxylato)-μ₃-hydroxido-trizincate] 0.25-hydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.295(5)
_cell_length_b                   16.295(5)
_cell_length_c                   28.946(5)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.26
_cell_volume                     7686(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46890
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.7237
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0372
_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)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6072
_reflns_number_total             9492
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zs2153.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               2232543
_cod_database_fobs_code          2232543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_symmetry_multiplicity
C C1 0.76518(19) 0.3324(2) 0.57153(11) 0.0241(8) Uani d . 1 1
C C2 0.72626(19) 0.2998(2) 0.53324(11) 0.0250(8) Uani d . 1 1
H H1 0.7475 0.2534 0.5188 0.030 Uiso calc R 1 1
C C3 0.65577(19) 0.3364(2) 0.51636(11) 0.0224(7) Uani d . 1 1
C C4 0.62623(19) 0.4065(2) 0.53724(11) 0.0235(7) Uani d . 1 1
H H2 0.5783 0.4305 0.5262 0.028 Uiso calc R 1 1
C C5 0.6665(2) 0.4418(2) 0.57412(11) 0.0240(8) Uani d . 1 1
C C6 0.7354(2) 0.4038(2) 0.59158(11) 0.0265(8) Uani d . 1 1
H H3 0.7621 0.4262 0.6170 0.032 Uiso calc R 1 1
C C11 0.8392(2) 0.2900(2) 0.59169(12) 0.0252(8) Uani d . 1 1
C C31 0.6116(2) 0.3057(2) 0.47464(11) 0.0230(7) Uani d . 1 1
C C51 0.6355(2) 0.5218(2) 0.59296(13) 0.0332(9) Uani d . 1 1
C C101 0.9004(2) 0.0957(2) 0.76805(11) 0.0231(7) Uani d . 1 1
C C102 0.92903(19) 0.0206(2) 0.78223(11) 0.0247(8) Uani d . 1 1
H H4 0.9737 -0.0029 0.7672 0.030 Uiso calc R 1 1
C C103 0.89223(19) -0.0204(2) 0.81857(11) 0.0225(7) Uani d . 1 1
C C104 0.82612(19) 0.0157(2) 0.84119(11) 0.0256(8) Uani d . 1 1
H H5 0.8012 -0.0113 0.8658 0.031 Uiso calc R 1 1
C C105 0.79740(19) 0.0912(2) 0.82739(11) 0.0244(8) Uani d . 1 1
C C106 0.83441(19) 0.1305(2) 0.79074(11) 0.0240(8) Uani d . 1 1
H H6 0.8146 0.1813 0.7811 0.029 Uiso calc R 1 1
C C111 0.9409(2) 0.1396(2) 0.72901(12) 0.0274(8) Uani d . 1 1
C C131 0.9225(2) -0.1027(2) 0.83342(11) 0.0246(8) Uani d . 1 1
C C151 0.7268(2) 0.1304(2) 0.85213(12) 0.0279(8) Uani d . 1 1
C C211 0.8723(2) 0.3453(3) 0.82377(14) 0.0455(11) Uani d . 1 1
H H9 0.8856 0.3017 0.8022 0.055 Uiso calc R 1 1
H H8 0.8161 0.3366 0.8337 0.055 Uiso calc R 1 1
C C212 0.8758(3) 0.4257(3) 0.79796(15) 0.0527(12) Uani d . 1 1
H H10 0.8596 0.4701 0.8183 0.063 Uiso calc R 1 1
H H11 0.9316 0.4360 0.7878 0.063 Uiso calc R 1 1
C C213 0.81928(19) 0.4232(2) 0.75671(12) 0.0639(14) Uani d . 1 1
H H13 0.7634 0.4147 0.7672 0.077 Uiso calc R 1 1
H H12 0.8342 0.3772 0.7371 0.077 Uiso calc R 1 1
C C214 0.82376(19) 0.5032(2) 0.72833(12) 0.0888(19) Uani d R 1 1
H H14 0.8231 0.5494 0.7489 0.133 Uiso calc R 1 1
H H16 0.7775 0.5062 0.7079 0.133 Uiso calc R 1 1
H H15 0.8735 0.5038 0.7106 0.133 Uiso calc R 1 1
C C221 1.0164(2) 0.3513(3) 0.85266(15) 0.0587(14) Uani d . 1 1
H H18 1.0504 0.3435 0.8798 0.070 Uiso calc R 1 1
H H17 1.0220 0.4082 0.8432 0.070 Uiso calc R 1 1
C C222 1.0494(3) 0.2962(4) 0.81374(18) 0.0782(17) Uani d . 1 1
H H19 1.0380 0.2393 0.8212 0.094 Uiso calc R 1 1
H H20 1.0209 0.3092 0.7853 0.094 Uiso calc R 1 1
C C223 1.1379(2) 0.3062(3) 0.80653(17) 0.108(2) Uani d . 1 1
H H22 1.1662 0.2968 0.8356 0.129 Uiso calc R 1 1
H H21 1.1489 0.3622 0.7970 0.129 Uiso calc R 1 1
C C224 1.1714(2) 0.2487(3) 0.77085(17) 0.137(3) Uani d R 1 1
H H25 1.1587 0.1932 0.7793 0.205 Uiso calc R 1 1
H H24 1.2299 0.2552 0.7689 0.205 Uiso calc R 1 1
H H23 1.1472 0.2609 0.7414 0.205 Uiso calc R 1 1
C C231 0.9169(3) 0.2499(3) 0.88305(16) 0.0545(12) Uani d . 1 1
H H27 0.9338 0.2125 0.8588 0.065 Uiso calc R 1 1
H H26 0.8589 0.2408 0.8886 0.065 Uiso calc R 1 1
C C232 0.9637(3) 0.2281(3) 0.92683(17) 0.0724(16) Uani d . 1 1
H H28 1.0222 0.2279 0.9208 0.087 Uiso calc R 1 1
H H29 0.9525 0.2683 0.9507 0.087 Uiso calc R 1 1
C C233 0.9361(3) 0.1441(3) 0.94246(19) 0.132 Uani d . 1 1
H H30 0.9478 0.1044 0.9184 0.158 Uiso calc R 1 1
H H31 0.8772 0.1446 0.9475 0.158 Uiso calc R 1 1
C C234 0.9790(3) 0.1180(3) 0.98675(19) 0.172(4) Uani d R 1 1
H H32 1.0347 0.1371 0.9864 0.258 Uiso calc R 1 1
H H33 0.9785 0.0592 0.9891 0.258 Uiso calc R 1 1
H H34 0.9508 0.1411 1.0128 0.258 Uiso calc R 1 1
C C241 0.9052(2) 0.3982(3) 0.90251(14) 0.0472(11) Uani d . 1 1
H H35 0.9461 0.3962 0.9268 0.057 Uiso calc R 1 1
H H36 0.9072 0.4526 0.8889 0.057 Uiso calc R 1 1
C C242 0.8221(2) 0.3864(3) 0.92395(14) 0.0449(11) Uani d . 1 1
H H38 0.8185 0.3318 0.9372 0.054 Uiso calc R 1 1
H H37 0.7800 0.3913 0.9004 0.054 Uiso calc R 1 1
C C243 0.8077(2) 0.4499(2) 0.96125(11) 0.0593(13) Uani d . 1 1
H H39 0.8159 0.5041 0.9482 0.071 Uiso calc R 1 1
H H40 0.8481 0.4423 0.9855 0.071 Uiso calc R 1 1
C C244 0.7220(2) 0.4457(2) 0.98250(11) 0.0803(17) Uani d R 1 1
H H42 0.6815 0.4491 0.9585 0.120 Uiso calc R 1 1
H H43 0.7148 0.4906 1.0036 0.120 Uiso calc R 1 1
H H41 0.7158 0.3948 0.9988 0.120 Uiso calc R 1 1
N N1 0.92799(19) 0.3363(2) 0.86590(11) 0.0427(9) Uani d . 1 1
O O1 0.87184(14) 0.23552(16) 0.56768(8) 0.0362(6) Uani d . 1 1
O O2 0.86264(14) 0.31397(16) 0.63058(8) 0.0355(6) Uani d . 1 1
O O3 0.64976(14) 0.25944(15) 0.44788(8) 0.0305(6) Uani d . 1 1
O O4 0.53918(13) 0.32934(16) 0.46956(8) 0.0337(6) Uani d . 1 1
O O5 0.57056(17) 0.54736(18) 0.57447(10) 0.0531(6) Uani d . 1 1
O O6 0.67374(17) 0.55794(17) 0.62306(10) 0.0531(6) Uani d . 1 1
O O7 0.91524(14) 0.21258(14) 0.72211(8) 0.0295(6) Uani d . 1 1
O O8 0.99505(16) 0.10514(16) 0.70684(9) 0.0431(7) Uani d . 1 1
O O9 0.98565(14) -0.12995(15) 0.81338(8) 0.0315(6) Uani d . 1 1
O O10 0.88317(14) -0.13893(14) 0.86430(8) 0.0316(6) Uani d . 1 1
O O11 0.71941(14) 0.20737(15) 0.84644(8) 0.0329(6) Uani d . 1 1
O O12 0.68018(16) 0.09061(16) 0.87645(9) 0.0468(8) Uani d . 1 1
O O13 1.02002(12) 0.19730(13) 0.63449(7) 0.0184(5) Uani d . 1 1
H H7 1.0246 0.1607 0.6588 0.022 Uiso d R 1 1
Zn Zn1 0.95951(2) 0.15787(2) 0.580582(13) 0.02168(10) Uani d . 1 1
Zn Zn2 0.95001(2) 0.27515(2) 0.669671(12) 0.01930(10) Uani d . 1 1
Zn Zn3 1.12713(2) 0.24495(2) 0.618089(13) 0.02092(10) Uani d . 1 1
O O1W 0.1549(8) 0.1219(9) 0.8850(4) 0.083 Uani d P 0.25 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'
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
C2 C1 C6 . . 119.7(3)
C2 C1 C11 . . 120.1(3)
C6 C1 C11 . . 120.1(3)
C1 C2 C3 . . 120.0(3)
C1 C2 H1 . . 120.0
C3 C2 H1 . . 120.0
C4 C3 C2 . . 119.4(3)
C4 C3 C31 . . 117.6(3)
C2 C3 C31 . . 122.9(3)
C5 C4 C3 . . 121.2(3)
C5 C4 H2 . . 119.4
C3 C4 H2 . . 119.4
C6 C5 C4 . . 119.0(3)
C6 C5 C51 . . 122.1(3)
C4 C5 C51 . . 118.9(3)
C5 C6 C1 . . 120.5(3)
C5 C6 H3 . . 119.7
C1 C6 H3 . . 119.7
O1 C11 O2 . . 126.4(3)
O1 C11 C1 . . 116.9(3)
O2 C11 C1 . . 116.7(3)
O3 C31 O4 . . 125.7(3)
O3 C31 C3 . . 117.7(3)
O4 C31 C3 . . 116.6(3)
O6 C51 O5 . . 125.0(4)
O6 C51 C5 . . 120.4(3)
O5 C51 C5 . . 114.6(3)
C102 C101 C106 . . 119.2(3)
C102 C101 C111 . . 120.2(3)
C106 C101 C111 . . 120.6(3)
C101 C102 C103 . . 120.7(3)
C101 C102 H4 . . 119.6
C103 C102 H4 . . 119.6
C102 C103 C104 . . 119.3(3)
C102 C103 C131 . . 120.7(3)
C104 C103 C131 . . 120.0(3)
C105 C104 C103 . . 120.3(3)
C105 C104 H5 . . 119.8
C103 C104 H5 . . 119.8
C104 C105 C106 . . 119.4(3)
C104 C105 C151 . . 120.2(3)
C106 C105 C151 . . 120.4(3)
C105 C106 C101 . . 121.1(3)
C105 C106 H6 . . 119.5
C101 C106 H6 . . 119.5
O8 C111 O7 . . 125.4(3)
O8 C111 C101 . . 119.7(3)
O7 C111 C101 . . 114.8(3)
O10 C131 O9 . . 125.5(3)
O10 C131 C103 . . 117.5(3)
O9 C131 C103 . . 116.9(3)
O12 C151 O11 . . 122.6(3)
O12 C151 C105 . . 121.8(3)
O11 C151 C105 . . 115.5(3)
C212 C211 N1 . . 117.1(3)
C212 C211 H9 . . 108.0
N1 C211 H9 . . 108.0
C212 C211 H8 . . 108.0
N1 C211 H8 . . 108.0
H9 C211 H8 . . 107.3
C213 C212 C211 . . 110.2(3)
C213 C212 H10 . . 109.6
C211 C212 H10 . . 109.6
C213 C212 H11 . . 109.6
C211 C212 H11 . . 109.6
H10 C212 H11 . . 108.1
C212 C213 C214 . . 111.7(2)
C212 C213 H13 . . 109.3
C214 C213 H13 . . 109.3
C212 C213 H12 . . 109.3
C214 C213 H12 . . 109.3
H13 C213 H12 . . 107.9
C213 C214 H14 . . 109.5
C213 C214 H16 . . 109.5
H14 C214 H16 . . 109.5
C213 C214 H15 . . 109.5
H14 C214 H15 . . 109.5
H16 C214 H15 . . 109.5
N1 C221 C222 . . 115.1(3)
N1 C221 H18 . . 108.5
C222 C221 H18 . . 108.5
N1 C221 H17 . . 108.5
C222 C221 H17 . . 108.5
H18 C221 H17 . . 107.5
C223 C222 C221 . . 112.6(4)
C223 C222 H19 . . 109.1
C221 C222 H19 . . 109.1
C223 C222 H20 . . 109.1
C221 C222 H20 . . 109.1
H19 C222 H20 . . 107.8
C222 C223 C224 . . 112.8(3)
C222 C223 H22 . . 109.0
C224 C223 H22 . . 109.0
C222 C223 H21 . . 109.0
C224 C223 H21 . . 109.0
H22 C223 H21 . . 107.8
C223 C224 H25 . . 109.5
C223 C224 H24 . . 109.5
H25 C224 H24 . . 109.5
C223 C224 H23 . . 109.5
H25 C224 H23 . . 109.5
H24 C224 H23 . . 109.5
N1 C231 C232 . . 115.7(4)
N1 C231 H27 . . 108.3
C232 C231 H27 . . 108.3
N1 C231 H26 . . 108.3
C232 C231 H26 . . 108.3
H27 C231 H26 . . 107.4
C233 C232 C231 . . 108.2(4)
C233 C232 H28 . . 110.1
C231 C232 H28 . . 110.1
C233 C232 H29 . . 110.1
C231 C232 H29 . . 110.1
H28 C232 H29 . . 108.4
C232 C233 C234 . . 111.7(3)
C232 C233 H30 . . 109.3
C234 C233 H30 . . 109.3
C232 C233 H31 . . 109.3
C234 C233 H31 . . 109.3
H30 C233 H31 . . 107.9
C233 C234 H32 . . 109.5
C233 C234 H33 . . 109.5
H32 C234 H33 . . 109.5
C233 C234 H34 . . 109.5
H32 C234 H34 . . 109.5
H33 C234 H34 . . 109.5
C242 C241 N1 . . 115.2(3)
C242 C241 H35 . . 108.5
N1 C241 H35 . . 108.5
C242 C241 H36 . . 108.5
N1 C241 H36 . . 108.5
H35 C241 H36 . . 107.5
C241 C242 C243 . . 110.3(3)
C241 C242 H38 . . 109.6
C243 C242 H38 . . 109.6
C241 C242 H37 . . 109.6
C243 C242 H37 . . 109.6
H38 C242 H37 . . 108.1
C242 C243 C244 . . 113.5(2)
C242 C243 H39 . . 108.9
C244 C243 H39 . . 108.9
C242 C243 H40 . . 108.9
C244 C243 H40 . . 108.9
H39 C243 H40 . . 107.7
C243 C244 H42 . . 109.5
C243 C244 H43 . . 109.5
H42 C244 H43 . . 109.5
C243 C244 H41 . . 109.5
H42 C244 H41 . . 109.5
H43 C244 H41 . . 109.5
C231 N1 C241 . . 111.4(3)
C231 N1 C221 . . 110.5(3)
C241 N1 C221 . . 107.7(3)
C231 N1 C211 . . 106.4(3)
C241 N1 C211 . . 110.5(3)
C221 N1 C211 . . 110.4(3)
C11 O1 Zn1 . . 132.1(2)
C11 O2 Zn2 . . 130.7(2)
C31 O3 Zn3 . 3_456 122.5(2)
C31 O4 Zn1 . 3_456 138.2(2)
C51 O5 Zn1 . 7_765 119.9(2)
C111 O7 Zn2 . . 121.6(2)
C131 O9 Zn2 . 4_746 127.4(2)
C131 O10 Zn3 . 4_746 133.2(2)
C151 O11 Zn3 . 6_557 108.6(2)
Zn1 O13 Zn3 . . 112.61(10)
Zn1 O13 Zn2 . . 109.24(9)
Zn3 O13 Zn2 . . 112.38(10)
Zn1 O13 H7 . . 115.8
Zn3 O13 H7 . . 111.5
Zn2 O13 H7 . . 93.9
O5 Zn1 O1 7_755 . 114.51(12)
O5 Zn1 O13 7_755 . 121.54(11)
O1 Zn1 O13 . . 108.06(10)
O5 Zn1 O4 7_755 3_556 101.86(11)
O1 Zn1 O4 . 3_556 105.99(11)
O13 Zn1 O4 . 3_556 102.85(9)
O7 Zn2 O2 . . 114.97(11)
O7 Zn2 O9 . 4_756 112.68(10)
O2 Zn2 O9 . 4_756 106.72(11)
O7 Zn2 O13 . . 103.67(9)
O2 Zn2 O13 . . 109.45(9)
O9 Zn2 O13 4_756 . 109.25(9)
O11 Zn3 O3 6_657 3_556 111.37(10)
O11 Zn3 O10 6_657 4_756 103.59(10)
O3 Zn3 O10 3_556 4_756 107.81(10)
O11 Zn3 O13 6_657 . 116.07(10)
O3 Zn3 O13 3_556 . 112.96(9)
O10 Zn3 O13 4_756 . 103.96(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.383(4)
C1 C6 . 1.388(4)
C1 C11 . 1.507(4)
C2 C3 . 1.383(4)
C2 H1 . 0.9300
C3 C4 . 1.380(4)
C3 C31 . 1.492(4)
C4 C5 . 1.378(4)
C4 H2 . 0.9300
C5 C6 . 1.378(4)
C5 C51 . 1.501(5)
C6 H3 . 0.9300
C11 O1 . 1.247(4)
C11 O2 . 1.251(4)
C31 O3 . 1.247(4)
C31 O4 . 1.251(4)
C51 O6 . 1.222(4)
C51 O5 . 1.257(4)
C101 C102 . 1.373(4)
C101 C106 . 1.382(4)
C101 C111 . 1.491(4)
C102 C103 . 1.383(4)
C102 H4 . 0.9300
C103 C104 . 1.391(4)
C103 C131 . 1.492(5)
C104 C105 . 1.375(4)
C104 H5 . 0.9300
C105 C106 . 1.378(4)
C105 C151 . 1.498(4)
C106 H6 . 0.9300
C111 O8 . 1.227(4)
C111 O7 . 1.277(4)
C131 O10 . 1.248(4)
C131 O9 . 1.262(4)
C151 O12 . 1.221(4)
C151 O11 . 1.271(4)
C211 C212 . 1.510(6)
C211 N1 . 1.527(5)
C211 H9 . 0.9700
C211 H8 . 0.9700
C212 C213 . 1.509(5)
C212 H10 . 0.9700
C212 H11 . 0.9700
C213 C214 . 1.5431
C213 H13 . 0.9700
C213 H12 . 0.9700
C214 H14 . 0.9600
C214 H16 . 0.9600
C214 H15 . 0.9600
C221 N1 . 1.511(5)
C221 C222 . 1.538(6)
C221 H18 . 0.9700
C221 H17 . 0.9700
C222 C223 . 1.466(5)
C222 H19 . 0.9700
C222 H20 . 0.9700
C223 C224 . 1.4970
C223 H22 . 0.9700
C223 H21 . 0.9700
C224 H25 . 0.9600
C224 H24 . 0.9600
C224 H23 . 0.9600
C231 N1 . 1.502(5)
C231 C232 . 1.521(6)
C231 H27 . 0.9700
C231 H26 . 0.9700
C232 C233 . 1.511(7)
C232 H28 . 0.9700
C232 H29 . 0.9700
C233 C234 . 1.5206
C233 H30 . 0.9700
C233 H31 . 0.9700
C234 H32 . 0.9600
C234 H33 . 0.9600
C234 H34 . 0.9600
C241 C242 . 1.502(5)
C241 N1 . 1.510(5)
C241 H35 . 0.9700
C241 H36 . 0.9700
C242 C243 . 1.514(5)
C242 H38 . 0.9700
C242 H37 . 0.9700
C243 C244 . 1.5272
C243 H39 . 0.9700
C243 H40 . 0.9700
C244 H42 . 0.9600
C244 H43 . 0.9600
C244 H41 . 0.9600
O1 Zn1 . 1.945(2)
O2 Zn2 . 1.926(2)
O3 Zn3 3_456 1.946(2)
O4 Zn1 3_456 1.958(2)
O5 Zn1 7_765 1.875(3)
O7 Zn2 . 1.914(2)
O9 Zn2 4_746 1.932(2)
O10 Zn3 4_746 1.967(2)
O11 Zn3 6_557 1.921(2)
O13 Zn1 . 1.954(2)
O13 Zn3 . 1.968(2)
O13 Zn2 . 1.987(2)
O13 H7 . 0.9259
Zn1 O5 7_755 1.875(3)
Zn1 O4 3_556 1.958(2)
Zn2 O9 4_756 1.932(2)
Zn3 O11 6_657 1.921(2)
Zn3 O3 3_556 1.946(2)
Zn3 O10 4_756 1.967(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O13 H7 O8 0.93 1.73 2.609(3) 158 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . -2.9(5)
C11 C1 C2 C3 . 176.5(3)
C1 C2 C3 C4 . 1.8(5)
C1 C2 C3 C31 . 178.7(3)
C2 C3 C4 C5 . 1.2(5)
C31 C3 C4 C5 . -175.8(3)
C3 C4 C5 C6 . -3.0(5)
C3 C4 C5 C51 . 175.0(3)
C4 C5 C6 C1 . 1.8(5)
C51 C5 C6 C1 . -176.1(3)
C2 C1 C6 C5 . 1.1(5)
C11 C1 C6 C5 . -178.3(3)
C2 C1 C11 O1 . 13.4(5)
C6 C1 C11 O1 . -167.2(3)
C2 C1 C11 O2 . -167.9(3)
C6 C1 C11 O2 . 11.5(5)
C4 C3 C31 O3 . 158.8(3)
C2 C3 C31 O3 . -18.1(5)
C4 C3 C31 O4 . -20.8(5)
C2 C3 C31 O4 . 162.3(3)
C6 C5 C51 O6 . 4.0(6)
C4 C5 C51 O6 . -173.9(3)
C6 C5 C51 O5 . -177.8(3)
C4 C5 C51 O5 . 4.3(5)
C106 C101 C102 C103 . 0.5(5)
C111 C101 C102 C103 . 179.7(3)
C101 C102 C103 C104 . -0.8(5)
C101 C102 C103 C131 . 178.9(3)
C102 C103 C104 C105 . 0.4(5)
C131 C103 C104 C105 . -179.4(3)
C103 C104 C105 C106 . 0.4(5)
C103 C104 C105 C151 . -179.4(3)
C104 C105 C106 C101 . -0.8(5)
C151 C105 C106 C101 . 179.0(3)
C102 C101 C106 C105 . 0.3(5)
C111 C101 C106 C105 . -178.9(3)
C102 C101 C111 O8 . 6.6(5)
C106 C101 C111 O8 . -174.2(3)
C102 C101 C111 O7 . -172.5(3)
C106 C101 C111 O7 . 6.7(5)
C102 C103 C131 O10 . -175.2(3)
C104 C103 C131 O10 . 4.5(5)
C102 C103 C131 O9 . 4.4(5)
C104 C103 C131 O9 . -175.9(3)
C104 C105 C151 O12 . -18.6(5)
C106 C105 C151 O12 . 161.6(3)
C104 C105 C151 O11 . 160.6(3)
C106 C105 C151 O11 . -19.1(5)
N1 C211 C212 C213 . 178.2(3)
C211 C212 C213 C214 . -177.8(2)
N1 C221 C222 C223 . -172.6(4)
C221 C222 C223 C224 . 176.2(3)
N1 C231 C232 C233 . 172.1(4)
C231 C232 C233 C234 . -179.0(3)
N1 C241 C242 C243 . 177.8(3)
C241 C242 C243 C244 . 176.0(2)
C232 C231 N1 C241 . -56.5(5)
C232 C231 N1 C221 . 63.2(5)
C232 C231 N1 C211 . -176.9(4)
C242 C241 N1 C231 . -51.9(5)
C242 C241 N1 C221 . -173.2(4)
C242 C241 N1 C211 . 66.2(5)
C222 C221 N1 C231 . 61.0(5)
C222 C221 N1 C241 . -177.2(4)
C222 C221 N1 C211 . -56.5(5)
C212 C211 N1 C231 . -176.3(4)
C212 C211 N1 C241 . 62.6(5)
C212 C211 N1 C221 . -56.4(5)
O2 C11 O1 Zn1 . 8.2(6)
C1 C11 O1 Zn1 . -173.1(2)
O1 C11 O2 Zn2 . -4.1(6)
C1 C11 O2 Zn2 . 177.2(2)
O4 C31 O3 Zn3 3_456 29.4(5)
C3 C31 O3 Zn3 3_456 -150.2(2)
O3 C31 O4 Zn1 3_456 -22.1(6)
C3 C31 O4 Zn1 3_456 157.5(3)
O6 C51 O5 Zn1 7_765 16.2(6)
C5 C51 O5 Zn1 7_765 -161.9(2)
O8 C111 O7 Zn2 . 8.0(5)
C101 C111 O7 Zn2 . -172.9(2)
O10 C131 O9 Zn2 4_746 -10.7(5)
C103 C131 O9 Zn2 4_746 169.7(2)
O9 C131 O10 Zn3 4_746 -22.6(5)
C103 C131 O10 Zn3 4_746 156.9(2)
O12 C151 O11 Zn3 6_557 0.4(4)
C105 C151 O11 Zn3 6_557 -178.8(2)
C11 O1 Zn1 O5 7_755 120.9(3)
C11 O1 Zn1 O13 . -18.0(4)
C11 O1 Zn1 O4 3_556 -127.6(3)
Zn3 O13 Zn1 O5 7_755 119.45(13)
Zn2 O13 Zn1 O5 7_755 -114.94(13)
Zn3 O13 Zn1 O1 . -105.14(12)
Zn2 O13 Zn1 O1 . 20.47(13)
Zn3 O13 Zn1 O4 3_556 6.67(13)
Zn2 O13 Zn1 O4 3_556 132.28(11)
C111 O7 Zn2 O2 . 122.9(3)
C111 O7 Zn2 O9 4_756 -114.6(3)
C111 O7 Zn2 O13 . 3.4(3)
C11 O2 Zn2 O7 . -105.3(3)
C11 O2 Zn2 O9 4_756 129.0(3)
C11 O2 Zn2 O13 . 10.9(3)
Zn1 O13 Zn2 O7 . 104.57(11)
Zn3 O13 Zn2 O7 . -129.69(11)
Zn1 O13 Zn2 O2 . -18.56(14)
Zn3 O13 Zn2 O2 . 107.18(12)
Zn1 O13 Zn2 O9 4_756 -135.08(11)
Zn3 O13 Zn2 O9 4_756 -9.34(13)
Zn1 O13 Zn3 O11 6_657 -131.35(11)
Zn2 O13 Zn3 O11 6_657 104.76(12)
Zn1 O13 Zn3 O3 3_556 -0.97(14)
Zn2 O13 Zn3 O3 3_556 -124.86(11)
Zn1 O13 Zn3 O10 4_756 115.62(11)
Zn2 O13 Zn3 O10 4_756 -8.27(12)
