#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222954.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_2222954
loop_
_publ_author_name
'Xiao, Jie'
'Zhou, Hu'
'Yuan, Ai-Hua'
_publ_section_title
;Poly[bis(dimethylammonium)
 [bis(dimethylamine-κN)tris(μ₂-terephthalato-κ²O¹:O⁴)dizinc(II)]
 N,N-dimethylformamide disolvate hexahydrate]
;
_journal_coeditor_code           AT2837
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1071
_journal_page_last               m1072
_journal_paper_doi               10.1107/S1600536809030177
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C2 H8 N)2 [Zn2 (C8 H4 O4)3 (C2 H7 N)2], 2C3 H7 N O, 6H2 O'
_chemical_formula_moiety
'2(C2 H8 N +), C28 H26 N2 O12 Zn2 2-, 2(C3 H7 N O), 6(H2 O1)'
_chemical_formula_sum            'C38 H68 N6 O20 Zn2'
_chemical_formula_weight         1059.72
_chemical_name_systematic
;
Poly[bis(dimethylammonium)[bis(dimethylamine-κN)tris(μ₂-
terephthalato-κ²O¹:O⁴)dizinc(II)]
N,N-dimethylformamide disolvate hexahydrate]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   18.421(6)
_cell_length_b                   30.906(11)
_cell_length_c                   11.346(4)
_cell_measurement_reflns_used    6858
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.21
_cell_volume                     6459(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            49068
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0489
_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)+(0.0437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                3985
_reflns_number_total             6463
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2837.cif
_cod_data_source_block           I
_cod_database_code               2222954
_cod_database_fobs_code          2222954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 Zn1 0.748174(18) 0.574369(10) 0.82017(3) 0.03184(10) Uani d . 1 . .
O O1 0.65833(10) 0.56316(7) 0.90871(16) 0.0365(5) Uani d . 1 . .
O O2 0.66892(11) 0.49777(6) 0.82720(15) 0.0346(4) Uani d . 1 . .
O O3 0.84206(11) 0.54729(7) 0.85243(16) 0.0379(5) Uani d . 1 . .
O O4 0.80801(10) 0.52970(7) 1.03599(16) 0.0396(5) Uani d . 1 . .
O O5 0.75628(10) 0.63783(6) 0.79740(15) 0.0330(4) Uani d . 1 . .
O O6 0.78004(10) 0.63646(6) 0.98921(16) 0.0346(4) Uani d . 1 . .
N N1 0.73121(13) 0.55959(8) 0.6450(2) 0.0358(6) Uani d . 1 . .
H H1A 0.7200 0.5310 0.6400 0.043 Uiso calc R 1 . .
C C1 0.63617(15) 0.52421(10) 0.8892(2) 0.0358(7) Uani d . 1 . .
C C2 0.56500(15) 0.51227(9) 0.9466(2) 0.0343(6) Uani d . 1 . .
C C3 0.52584(15) 0.54188(9) 1.0140(2) 0.0349(6) Uani d . 1 . .
H H3 0.5431 0.5699 1.0241 0.042 Uiso calc R 1 . .
C C4 0.53859(14) 0.47065(9) 0.9343(2) 0.0338(6) Uani d . 1 . .
H H4 0.5648 0.4507 0.8902 0.041 Uiso calc R 1 . .
C C5 0.85371(15) 0.53206(9) 0.9570(2) 0.0303(6) Uani d . 1 . .
C C6 0.92994(15) 0.51533(9) 0.9779(2) 0.0348(6) Uani d . 1 . .
C C7 0.97830(16) 0.50915(9) 0.8842(2) 0.0347(6) Uani d . 1 . .
H H7 0.9637 0.5152 0.8076 0.042 Uiso calc R 1 . .
C C8 0.95059(16) 0.50634(9) 1.0942(2) 0.0375(7) Uani d . 1 . .
H H8 0.9182 0.5105 1.1561 0.045 Uiso calc R 1 . .
C C9 0.76932(16) 0.65657(10) 0.8979(3) 0.0390(7) Uani d . 1 . .
C C10 0.76968(16) 0.70493(10) 0.8943(3) 0.0388(7) Uani d . 1 . .
C C11 0.77888(16) 0.72718(9) 0.9980(2) 0.0368(7) Uani d . 1 . .
H H11 0.7851 0.7121 1.0683 0.044 Uiso calc R 1 . .
C C12 0.75900(15) 0.72744(10) 0.7922(3) 0.0399(7) Uani d . 1 . .
H H12 0.7517 0.7125 0.7220 0.048 Uiso calc R 1 . .
C C13 0.79857(15) 0.56728(10) 0.5745(2) 0.0361(7) Uani d . 1 . .
H H13A 0.7985 0.5488 0.5065 0.054 Uiso calc R 1 . .
H H13B 0.8404 0.5610 0.6220 0.054 Uiso calc R 1 . .
H H13C 0.8001 0.5970 0.5497 0.054 Uiso calc R 1 . .
C C14 0.66929(16) 0.58483(10) 0.5948(3) 0.0384(7) Uani d . 1 . .
H H14A 0.6832 0.6146 0.5867 0.058 Uiso calc R 1 . .
H H14B 0.6282 0.5828 0.6466 0.058 Uiso calc R 1 . .
H H14C 0.6566 0.5733 0.5190 0.058 Uiso calc R 1 . .
N N2 0.71822(14) 0.58391(7) 0.1646(2) 0.0354(6) Uani d . 1 . .
H H2A 0.7433 0.5721 0.1039 0.043 Uiso d R 1 . .
H H2B 0.6898 0.6051 0.1400 0.043 Uiso d R 1 . .
C C15 0.76977(15) 0.60535(9) 0.2428(3) 0.0367(7) Uani d . 1 . .
H H15A 0.7630 0.5950 0.3219 0.055 Uiso calc R 1 . .
H H15B 0.7618 0.6360 0.2405 0.055 Uiso calc R 1 . .
H H15C 0.8184 0.5991 0.2175 0.055 Uiso calc R 1 . .
C C16 0.67670(15) 0.54833(9) 0.2260(3) 0.0368(7) Uani d . 1 . .
H H16A 0.7052 0.5371 0.2899 0.055 Uiso calc R 1 . .
H H16B 0.6666 0.5255 0.1709 0.055 Uiso calc R 1 . .
H H16C 0.6319 0.5597 0.2561 0.055 Uiso calc R 1 . .
N N3 0.99518(13) 0.65769(8) 0.7182(2) 0.0429(6) Uani d . 1 . .
O O7 0.94026(11) 0.70680(7) 0.62427(17) 0.0433(5) Uani d . 1 . .
C C17 1.07238(16) 0.66164(10) 0.6734(3) 0.0437(7) Uani d . 1 . .
H H17A 1.0783 0.6889 0.6338 0.066 Uiso calc R 1 . .
H H17B 1.0823 0.6385 0.6194 0.066 Uiso calc R 1 . .
H H17C 1.1055 0.6601 0.7387 0.066 Uiso calc R 1 . .
C C18 0.97423(16) 0.61309(10) 0.7612(3) 0.0399(7) Uani d . 1 . .
H H18A 0.9970 0.6076 0.8359 0.060 Uiso calc R 1 . .
H H18B 0.9899 0.5918 0.7051 0.060 Uiso calc R 1 . .
H H18C 0.9225 0.6115 0.7700 0.060 Uiso calc R 1 . .
C C19 0.94719(16) 0.69498(10) 0.7315(3) 0.0422(8) Uani d . 1 . .
H H19 0.9272 0.7069 0.7995 0.051 Uiso calc R 1 . .
O O8 0.9438(3) 0.67157(17) -0.0031(4) 0.0440(13) Uani d P 0.40 . .
H H8X 0.9746 0.6689 -0.0584 0.053 Uiso d PR 0.40 . .
H H8Y 0.9637 0.6652 0.0622 0.053 Uiso d PR 0.40 . .
O O9 0.8541(3) 0.71662(18) 0.2652(5) 0.0474(13) Uani d P 0.40 . .
H H9X 0.8835 0.7354 0.2384 0.057 Uiso d PR 0.40 . .
H H9Y 0.8109 0.7258 0.2577 0.057 Uiso d PR 0.40 . .
O O10 0.8853(4) 0.6581(2) 0.4696(6) 0.0503(18) Uani d P 0.30 . .
H H10X 0.9200 0.6760 0.4780 0.060 Uiso d PR 0.30 . .
H H10Y 0.8986 0.6333 0.4938 0.060 Uiso d PR 0.30 . .
O O11 0.9212(4) 0.6362(2) 0.3470(6) 0.0475(18) Uani d P 0.30 . .
H H11X 0.9660 0.6296 0.3475 0.057 Uiso d PR 0.30 . .
H H11Y 0.9033 0.6426 0.2802 0.057 Uiso d PR 0.30 . .
O O12 0.5802(4) 0.6679(2) 0.4913(6) 0.0494(18) Uani d P 0.30 . .
H H12X 0.5468 0.6616 0.4425 0.059 Uiso d PR 0.30 . .
H H12Y 0.5761 0.6937 0.5166 0.059 Uiso d PR 0.30 . .
O O13 0.6421(4) 0.7102(2) 0.3095(6) 0.0480(18) Uani d P 0.30 . .
H H13E 0.6165 0.7006 0.2528 0.072 Uiso d PR 0.30 . .
H H13F 0.6247 0.7342 0.3331 0.072 Uiso d PR 0.30 . .
O O14 0.5498(4) 0.7708(2) 0.2396(6) 0.0467(17) Uani d P 0.30 . .
H H14E 0.5208 0.7614 0.1873 0.056 Uiso d PR 0.30 . .
H H14F 0.5316 0.7931 0.2722 0.056 Uiso d PR 0.30 . .
O O15 0.5532(4) 0.6179(2) 0.2001(6) 0.0437(17) Uani d P 0.30 . .
H H15X 0.5213 0.6289 0.2452 0.052 Uiso d PR 0.30 . .
H H15Y 0.5933 0.6311 0.2089 0.052 Uiso d PR 0.30 . .
O O16 0.7248(3) 0.67473(17) 0.5303(5) 0.0454(13) Uani d P 0.40 . .
H H16X 0.6995 0.6740 0.4677 0.055 Uiso d PR 0.40 . .
H H16Y 0.7597 0.6925 0.5220 0.055 Uiso d PR 0.40 . .
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
_geom_angle_publ_flag
O3 Zn1 O1 . . 124.97(9) ?
O3 Zn1 O5 . . 112.39(8) ?
O1 Zn1 O5 . . 107.69(8) ?
O3 Zn1 N1 . . 102.68(9) ?
O1 Zn1 N1 . . 109.00(9) ?
O5 Zn1 N1 . . 96.02(9) ?
C1 O1 Zn1 . . 110.06(17) ?
C5 O3 Zn1 . . 118.27(18) ?
C9 O5 Zn1 . . 109.86(18) ?
C14 N1 C13 . . 110.3(2) ?
C14 N1 Zn1 . . 111.51(17) ?
C13 N1 Zn1 . . 110.75(17) ?
C14 N1 H1A . . 108.1 ?
C13 N1 H1A . . 108.1 ?
Zn1 N1 H1A . . 108.1 ?
O2 C1 O1 . . 124.1(3) ?
O2 C1 C2 . . 120.5(3) ?
O1 C1 C2 . . 115.4(2) ?
C4 C2 C3 . . 119.0(3) ?
C4 C2 C1 . . 119.3(3) ?
C3 C2 C1 . . 121.7(3) ?
C4 C3 C2 5_667 . 119.6(3) ?
C4 C3 H3 5_667 . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C2 5_667 . 121.4(3) ?
C3 C4 H4 5_667 . 119.3 ?
C2 C4 H4 . . 119.3 ?
O4 C5 O3 . . 125.1(3) ?
O4 C5 C6 . . 120.0(2) ?
O3 C5 C6 . . 114.9(2) ?
C7 C6 C8 . . 121.0(3) ?
C7 C6 C5 . . 121.2(2) ?
C8 C6 C5 . . 117.8(2) ?
C6 C7 C8 . 5_767 120.3(3) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 5_767 . 119.9 ?
C6 C8 C7 . 5_767 118.7(3) ?
C6 C8 H8 . . 120.6 ?
C7 C8 H8 5_767 . 120.6 ?
O6 C9 O5 . . 123.1(3) ?
O6 C9 C10 . . 122.0(3) ?
O5 C9 C10 . . 115.0(3) ?
C12 C10 C11 . . 119.3(3) ?
C12 C10 C9 . . 122.1(3) ?
C11 C10 C9 . . 118.6(3) ?
C10 C11 C11 . 7_575 120.06(17) ?
C10 C11 H11 . . 120.0 ?
C11 C11 H11 7_575 . 120.0 ?
C10 C12 C12 . 7_575 120.63(19) ?
C10 C12 H12 . . 119.7 ?
C12 C12 H12 7_575 . 119.7 ?
N1 C13 H13A . . 109.5 ?
N1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N1 C14 H14A . . 109.5 ?
N1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C15 N2 C16 . . 112.4(2) ?
C15 N2 H2A . . 108.3 ?
C16 N2 H2A . . 108.4 ?
C15 N2 H2B . . 104.0 ?
C16 N2 H2B . . 112.7 ?
H2A N2 H2B . . 111.0 ?
N2 C15 H15A . . 109.5 ?
N2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
N2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N2 C16 H16A . . 109.5 ?
N2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C19 N3 C18 . . 122.1(2) ?
C19 N3 C17 . . 122.6(2) ?
C18 N3 C17 . . 114.9(2) ?
N3 C17 H17A . . 109.5 ?
N3 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
N3 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N3 C18 H18A . . 109.5 ?
N3 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
N3 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O7 C19 N3 . . 100.8(2) ?
O7 C19 H19 . . 129.6 ?
N3 C19 H19 . . 129.6 ?
H8X O8 H8Y . . 109.5 ?
H9X O9 H9Y . . 109.5 ?
O11 O10 H10X . . 93.4 ?
O11 O10 H10Y . . 78.0 ?
H10X O10 H10Y . . 109.5 ?
O10 O11 H11X . . 118.2 ?
O10 O11 H11Y . . 119.4 ?
H11X O11 H11Y . . 116.1 ?
H12X O12 H12Y . . 111.8 ?
H13E O13 H13F . . 109.5 ?
O14 O14 H14E 7_575 . 70.0 ?
O14 O14 H14F 7_575 . 144.0 ?
H14E O14 H14F . . 109.5 ?
H15X O15 H15Y . . 109.8 ?
H16X O16 H16Y . . 109.8 ?
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
Zn1 O3 . 1.956(2) ?
Zn1 O1 . 1.967(2) ?
Zn1 O5 . 1.984(2) ?
Zn1 N1 . 2.063(2) ?
O1 C1 . 1.290(4) ?
O2 C1 . 1.236(3) ?
O3 C5 . 1.295(3) ?
O4 C5 . 1.231(3) ?
O5 C9 . 1.301(3) ?
O6 C9 . 1.224(3) ?
N1 C14 . 1.494(4) ?
N1 C13 . 1.495(4) ?
N1 H1A . 0.9100 ?
C1 C2 . 1.510(4) ?
C2 C4 . 1.382(4) ?
C2 C3 . 1.394(4) ?
C3 C4 5_667 1.379(4) ?
C3 H3 . 0.9300 ?
C4 C3 5_667 1.379(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.515(4) ?
C6 C7 . 1.400(4) ?
C6 C8 . 1.402(4) ?
C7 C8 5_767 1.416(4) ?
C7 H7 . 0.9300 ?
C8 C7 5_767 1.416(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.495(4) ?
C10 C12 . 1.366(4) ?
C10 C11 . 1.373(4) ?
C11 C11 7_575 1.411(6) ?
C11 H11 . 0.9300 ?
C12 C12 7_575 1.394(6) ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
N2 C15 . 1.459(3) ?
N2 C16 . 1.509(3) ?
N2 H2A . 0.9063 ?
N2 H2B . 0.8851 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
N3 C19 . 1.460(4) ?
N3 C18 . 1.512(4) ?
N3 C17 . 1.515(4) ?
O7 C19 . 1.277(3) ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19 . 0.9300 ?
O8 H8X . 0.8500 ?
O8 H8Y . 0.8501 ?
O9 H9X . 0.8500 ?
O9 H9Y . 0.8499 ?
O10 O11 . 1.682(9) ?
O10 H10X . 0.8500 ?
O10 H10Y . 0.8501 ?
O11 H11X . 0.8501 ?
O11 H11Y . 0.8501 ?
O12 H12X . 0.8500 ?
O12 H12Y . 0.8499 ?
O13 H13E . 0.8499 ?
O13 H13F . 0.8501 ?
O14 O14 7_575 1.287(14) ?
O14 H14E . 0.8501 ?
O14 H14F . 0.8501 ?
O15 H15X . 0.8499 ?
O15 H15Y . 0.8500 ?
O16 H16X . 0.8500 ?
O16 H16Y . 0.8499 ?
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
N1 H1A O4 2_664 0.91 2.27 3.109(3) 152.3
N1 H1A O2 . 0.91 2.54 3.040(3) 115.1
N2 H2A O4 1_554 0.91 1.93 2.770(3) 152.9
N2 H2B O15 . 0.89 2.64 3.241(7) 126.5
O8 H8X O12 6_656 0.85 2.09 2.519(9) 110.7
O8 H8X N3 1_554 0.85 2.59 3.329(5) 146.5
O9 H9X O9 7_575 0.85 1.61 2.063(11) 110.2
O10 H10X O7 . 0.85 1.95 2.524(7) 123.9
O11 H11Y O9 . 0.85 2.47 2.927(9) 114.8
O11 H11X O15 6_656 0.85 1.73 2.552(10) 161.4
O12 H12X O8 6_556 0.85 2.04 2.519(9) 114.7
O13 H13F O13 7_575 0.85 1.77 2.460(14) 136.9
O13 H13F O14 . 0.85 2.08 2.650(10) 124.4
O15 H15X O11 6_556 0.85 2.13 2.552(10) 110.1
O16 H16X O12 . 0.85 2.22 2.709(9) 116.4
O16 H16X O13 . 0.85 2.37 3.131(9) 150.2
O16 H16Y O10 . 0.85 2.62 3.079(9) 115.5
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Zn1 O1 C1 . . . . -68.3(2) ?
O5 Zn1 O1 C1 . . . . 156.34(17) ?
N1 Zn1 O1 C1 . . . . 53.3(2) ?
O1 Zn1 O3 C5 . . . . -23.0(2) ?
O5 Zn1 O3 C5 . . . . 110.6(2) ?
N1 Zn1 O3 C5 . . . . -147.4(2) ?
O3 Zn1 O5 C9 . . . . -72.17(19) ?
O1 Zn1 O5 C9 . . . . 69.27(19) ?
N1 Zn1 O5 C9 . . . . -178.56(18) ?
O3 Zn1 N1 C14 . . . . -168.38(18) ?
O1 Zn1 N1 C14 . . . . 57.3(2) ?
O5 Zn1 N1 C14 . . . . -53.78(19) ?
O3 Zn1 N1 C13 . . . . -45.2(2) ?
O1 Zn1 N1 C13 . . . . -179.48(17) ?
O5 Zn1 N1 C13 . . . . 69.45(19) ?
Zn1 O1 C1 O2 . . . . 2.5(3) ?
Zn1 O1 C1 C2 . . . . -176.58(18) ?
O2 C1 C2 C4 . . . . 3.4(4) ?
O1 C1 C2 C4 . . . . -177.5(2) ?
O2 C1 C2 C3 . . . . -178.0(3) ?
O1 C1 C2 C3 . . . . 1.1(4) ?
C4 C2 C3 C4 . . . 5_667 -0.8(4) ?
C1 C2 C3 C4 . . . 5_667 -179.4(2) ?
C3 C2 C4 C3 . . . 5_667 0.8(4) ?
C1 C2 C4 C3 . . . 5_667 179.4(2) ?
Zn1 O3 C5 O4 . . . . 6.8(4) ?
Zn1 O3 C5 C6 . . . . -174.73(17) ?
O4 C5 C6 C7 . . . . 166.5(3) ?
O3 C5 C6 C7 . . . . -12.1(4) ?
O4 C5 C6 C8 . . . . -13.7(4) ?
O3 C5 C6 C8 . . . . 167.7(2) ?
C8 C6 C7 C8 . . . 5_767 -0.1(5) ?
C5 C6 C7 C8 . . . 5_767 179.7(3) ?
C7 C6 C8 C7 . . . 5_767 0.1(5) ?
C5 C6 C8 C7 . . . 5_767 -179.7(3) ?
Zn1 O5 C9 O6 . . . . 5.0(4) ?
Zn1 O5 C9 C10 . . . . -174.5(2) ?
O6 C9 C10 C12 . . . . 178.8(3) ?
O5 C9 C10 C12 . . . . -1.7(4) ?
O6 C9 C10 C11 . . . . -3.2(5) ?
O5 C9 C10 C11 . . . . 176.3(3) ?
C12 C10 C11 C11 . . . 7_575 -1.4(3) ?
C9 C10 C11 C11 . . . 7_575 -179.46(18) ?
C11 C10 C12 C12 . . . 7_575 1.4(4) ?
C9 C10 C12 C12 . . . 7_575 179.40(19) ?
C18 N3 C19 O7 . . . . -122.2(3) ?
C17 N3 C19 O7 . . . . 65.0(3) ?
