#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/63/2016368.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_2016368
loop_
_publ_author_name
'Zhang, Yuan-Yuan'
'Huo, Fang-Jun'
'Gao, Fei'
_publ_section_title
;
 A novel O--Zn bridging polymer complex of
 2,6-bis[bis(carboxylatomethyl)aminomethyl]-4-methylphenolate
;
_journal_coeditor_code           AV3103
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m67
_journal_page_last               m69
_journal_paper_doi               10.1107/S0108270107047282
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn3 (C2 H3 O2) (C17 H17 N2 O9) (H2 O1)6], 8H2 O'
_chemical_formula_moiety         'C19 H32 N2 O17 Zn3, 8(H2 O)'
_chemical_formula_sum            'C19 H48 N2 O25 Zn3'
_chemical_formula_weight         900.70
_chemical_name_systematic
;catena-poly[[acetatohexaaqua(μ₄-2,6-bis[bis(carboxylatomethyl)aminomethyl]-
4-methylphenolato)trizinc(II)]
 octahydrate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.573(3)
_cell_angle_beta                 99.225(3)
_cell_angle_gamma                110.134(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0095(18)
_cell_length_b                   13.293(2)
_cell_length_c                   14.052(3)
_cell_measurement_temperature    213(2)
_cell_volume                     1718.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  0.5617
_exptl_absorpt_correction_T_min  0.4768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.877
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0685
_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)+(0.0415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                4769
_reflns_number_total             5932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3103.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        1718.7(5)
_cod_database_code               2016368
_cod_database_fobs_code          2016368
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
Zn Zn1 0.62423(8) 0.19713(5) 0.36362(5) 0.0189(2) Uani d . 1
Zn Zn2 0.73994(8) 0.24244(5) 0.62603(5) 0.0190(2) Uani d . 1
Zn Zn3 0.5000 0.0000 0.0000 0.0223(3) Uani d S 1
Zn Zn4 1.0000 0.5000 1.0000 0.0221(3) Uani d S 1
N N1 0.7606(5) 0.3152(4) 0.2906(4) 0.0188(12) Uani d . 1
N N2 0.6389(5) 0.3399(4) 0.6913(4) 0.0185(12) Uani d . 1
C C1 0.8216(6) 0.4544(5) 0.4318(4) 0.0192(14) Uani d . 1
C C2 0.8481(6) 0.5632(5) 0.4319(5) 0.0223(15) Uani d . 1
H H2A 0.9065 0.6014 0.3903 0.027 Uiso calc R 1
C C3 0.7909(7) 0.6180(5) 0.4915(5) 0.0232(16) Uani d . 1
C C4 0.7048(6) 0.5593(5) 0.5511(5) 0.0225(15) Uani d . 1
H H4A 0.6656 0.5954 0.5921 0.027 Uiso calc R 1
C C5 0.6735(6) 0.4498(5) 0.5533(5) 0.0199(14) Uani d . 1
C C6 0.7353(6) 0.3969(4) 0.4945(4) 0.0171(14) Uani d . 1
C C7 0.8255(7) 0.7379(5) 0.4927(6) 0.0364(19) Uani d . 1
H H7B 0.7757 0.7621 0.5378 0.055 Uiso calc R 1
H H7C 0.7938 0.7531 0.4280 0.055 Uiso calc R 1
H H7D 0.9293 0.7757 0.5129 0.055 Uiso calc R 1
C C8 0.8809(6) 0.3942(5) 0.3642(5) 0.0241(15) Uani d . 1
H H8A 0.9481 0.4459 0.3313 0.029 Uiso calc R 1
H H8B 0.9346 0.3560 0.4022 0.029 Uiso calc R 1
C C9 0.6725(6) 0.3681(5) 0.2353(5) 0.0216(15) Uani d . 1
H H9A 0.6573 0.3431 0.1659 0.026 Uiso calc R 1
H H9B 0.7263 0.4462 0.2451 0.026 Uiso calc R 1
C C10 0.5239(7) 0.3464(5) 0.2638(5) 0.0221(15) Uani d . 1
C C11 0.8099(6) 0.2517(5) 0.2242(5) 0.0214(15) Uani d . 1
H H11A 0.8877 0.2321 0.2602 0.026 Uiso calc R 1
H H11B 0.8480 0.2946 0.1737 0.026 Uiso calc R 1
C C12 0.6824(7) 0.1499(5) 0.1775(5) 0.0238(16) Uani d . 1
C C13 0.5701(6) 0.3857(5) 0.6123(5) 0.0209(15) Uani d . 1
H H13A 0.5255 0.4322 0.6409 0.025 Uiso calc R 1
H H13B 0.4926 0.3264 0.5690 0.025 Uiso calc R 1
C C14 0.5279(6) 0.2644(4) 0.7353(5) 0.0204(15) Uani d . 1
H H14B 0.4523 0.2941 0.7418 0.025 Uiso calc R 1
H H14A 0.5720 0.2567 0.8006 0.025 Uiso calc R 1
C C15 0.4589(7) 0.1535(5) 0.6750(5) 0.0200(15) Uani d . 1
C C16 0.7506(6) 0.4252(4) 0.7643(5) 0.0226(15) Uani d . 1
H H16B 0.7147 0.4264 0.8251 0.027 Uiso calc R 1
H H16A 0.7655 0.4955 0.7410 0.027 Uiso calc R 1
C C17 0.8941(7) 0.4095(5) 0.7846(5) 0.0211(15) Uani d . 1
C C18 0.8567(7) 0.0811(5) 0.6591(5) 0.0248(16) Uani d . 1
C C19 0.9284(8) 0.0038(6) 0.6305(6) 0.045(2) Uani d . 1
H H19A 0.9254 -0.0460 0.6784 0.068 Uiso calc R 1
H H19B 1.0286 0.0442 0.6274 0.068 Uiso calc R 1
H H19C 0.8774 -0.0363 0.5674 0.068 Uiso calc R 1
O O1 0.7090(4) 0.2895(3) 0.4952(3) 0.0186(10) Uani d . 1
O O2 0.4772(4) 0.2722(3) 0.3127(3) 0.0244(11) Uani d . 1
O O3 0.4547(5) 0.4039(3) 0.2296(4) 0.0377(13) Uani d . 1
O O4 0.5844(4) 0.1098(3) 0.2248(3) 0.0227(10) Uani d . 1
O O5 0.6818(4) 0.1117(3) 0.0934(3) 0.0270(11) Uani d . 1
O O6 0.5335(4) 0.1268(3) 0.6202(3) 0.0230(10) Uani d . 1
O O7 0.3362(5) 0.0945(3) 0.6848(3) 0.0289(11) Uani d . 1
O O8 0.9127(4) 0.3372(3) 0.7291(3) 0.0248(11) Uani d . 1
O O9 0.9909(4) 0.4693(3) 0.8511(3) 0.0265(11) Uani d . 1
O O10 0.7732(4) 0.1169(3) 0.3978(3) 0.0258(11) Uani d . 1
H H10A 0.7497 0.0494 0.3826 0.039 Uiso d R 1
H H10B 0.8100 0.1330 0.4581 0.039 Uiso d R 1
O O11 0.4597(4) 0.0807(3) 0.4124(3) 0.0254(11) Uani d . 1
H H11C 0.4526 0.0844 0.4719 0.038 Uiso d R 1
H H11D 0.4589 0.0183 0.3939 0.038 Uiso d R 1
O O12 0.8322(5) 0.1379(3) 0.5932(3) 0.0264(11) Uani d . 1
O O13 0.8246(5) 0.0865(3) 0.7394(3) 0.0330(12) Uani d . 1
O O14 0.3864(4) 0.1102(3) 0.0164(3) 0.0278(11) Uani d . 1
H H14C 0.3411 0.1021 0.0633 0.042 Uiso d R 1
H H14D 0.3261 0.0996 -0.0366 0.042 Uiso d R 1
O O15 0.4248(4) -0.0777(3) 0.1138(3) 0.0273(11) Uani d . 1
H H15A 0.4577 -0.0444 0.1711 0.041 Uiso d R 1
H H15B 0.3372 -0.1190 0.1099 0.041 Uiso d R 1
O O16 1.1492(4) 0.4212(3) 1.0153(3) 0.0325(12) Uani d . 1
H H16C 1.1534 0.3858 1.0634 0.049 Uiso d R 1
H H16D 1.1300 0.3788 0.9630 0.049 Uiso d R 1
O O17 1.1671(5) 0.6451(3) 1.0067(4) 0.0352(13) Uani d . 1
H H17A 1.1640 0.7080 1.0161 0.053 Uiso d R 1
H H17B 1.2534 0.6502 1.0039 0.053 Uiso d R 1
O O18 0.9875(5) 0.0957(4) 0.0994(4) 0.0593(17) Uani d . 1
H H18A 0.9292 0.0479 0.1256 0.089 Uiso d R 1
H H18B 1.0464 0.0702 0.0793 0.089 Uiso d R 1
O O19 0.5820(5) 0.5477(3) 0.1154(4) 0.0398(13) Uani d . 1
H H19D 0.5506 0.5104 0.1595 0.060 Uiso d R 1
H H19E 0.5981 0.5079 0.0723 0.060 Uiso d R 1
O O20 0.2607(4) 0.0981(3) 0.1778(3) 0.0306(11) Uani d . 1
H H20A 0.2335 0.0439 0.2086 0.046 Uiso d R 1
H H20B 0.3229 0.1513 0.2164 0.046 Uiso d R 1
O O21 0.4477(5) 0.6693(4) 0.0101(3) 0.0372(12) Uani d . 1
H H21A 0.4876 0.7305 -0.0082 0.056 Uiso d R 1
H H21B 0.5072 0.6589 0.0552 0.056 Uiso d R 1
O O22 0.1555(5) 0.3179(3) 0.1718(4) 0.0417(13) Uani d . 1
H H22A 0.2456 0.3288 0.1849 0.063 Uiso d R 1
H H22B 0.1271 0.3278 0.2243 0.063 Uiso d R 1
O O23 0.8712(5) 0.1678(3) 0.9368(4) 0.0385(13) Uani d . 1
H H23A 0.9155 0.1453 0.9825 0.058 Uiso d R 1
H H23B 0.8983 0.1562 0.8842 0.058 Uiso d R 1
O O24 0.2052(5) 0.1005(3) 0.8460(3) 0.0346(12) Uani d . 1
H H24A 0.1787 0.1547 0.8431 0.052 Uiso d R 1
H H24B 0.2504 0.0975 0.8002 0.052 Uiso d R 1
O O25 0.1444(5) 0.2896(4) 0.8356(4) 0.0464(14) Uani d . 1
H H25A 0.0700 0.2986 0.8047 0.070 Uiso d R 1
H H25B 0.2187 0.3456 0.8362 0.070 Uiso d R 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
_geom_angle_publ_flag
O1 Zn1 O11 . . 94.90(16) y
O1 Zn1 O2 . . 97.25(16) y
O11 Zn1 O2 . . 89.60(16) y
O1 Zn1 O4 . . 167.44(16) y
O11 Zn1 O4 . . 94.77(16) y
O2 Zn1 O4 . . 90.82(17) y
O1 Zn1 O10 . . 88.64(16) y
O11 Zn1 O10 . . 92.99(16) y
O2 Zn1 O10 . . 173.35(17) y
O4 Zn1 O10 . . 82.86(16) y
O1 Zn1 N1 . . 92.85(17) y
O11 Zn1 N1 . . 168.87(18) y
O2 Zn1 N1 . . 81.49(17) y
O4 Zn1 N1 . . 78.80(17) y
O10 Zn1 N1 . . 95.18(17) y
O12 Zn2 O1 . . 97.96(17) y
O12 Zn2 O8 . . 94.54(17) y
O1 Zn2 O8 . . 119.23(17) y
O12 Zn2 O6 . . 95.87(16) y
O1 Zn2 O6 . . 99.32(17) y
O8 Zn2 O6 . . 138.07(18) y
O12 Zn2 N2 . . 167.19(19) y
O1 Zn2 N2 . . 94.66(18) y
O8 Zn2 N2 . . 81.15(17) y
O6 Zn2 N2 . . 79.83(17) y
O15 Zn3 O15 2_655 . 180.00(12) ?
O15 Zn3 O5 2_655 . 88.07(16) ?
O15 Zn3 O5 . . 91.93(16) y
O15 Zn3 O5 2_655 2_655 91.93(16) ?
O15 Zn3 O5 . 2_655 88.07(16) ?
O5 Zn3 O5 . 2_655 180.0(3) ?
O15 Zn3 O14 2_655 . 88.38(16) ?
O15 Zn3 O14 . . 91.63(16) y
O5 Zn3 O14 . . 88.70(16) y
O5 Zn3 O14 2_655 . 91.30(16) ?
O15 Zn3 O14 2_655 2_655 91.62(16) ?
O15 Zn3 O14 . 2_655 88.37(16) ?
O5 Zn3 O14 . 2_655 91.30(16) ?
O5 Zn3 O14 2_655 2_655 88.70(16) ?
O14 Zn3 O14 . 2_655 180.0(3) ?
O17 Zn4 O17 . 2_767 180.0000(10) ?
O17 Zn4 O9 . 2_767 89.67(18) ?
O17 Zn4 O9 2_767 2_767 90.33(17) ?
O17 Zn4 O9 . . 90.33(17) y
O17 Zn4 O9 2_767 . 89.67(18) ?
O9 Zn4 O9 2_767 . 180.0000(10) ?
O17 Zn4 O16 . 2_767 90.14(17) ?
O17 Zn4 O16 2_767 2_767 89.86(17) ?
O9 Zn4 O16 2_767 2_767 84.85(17) ?
O9 Zn4 O16 . 2_767 95.15(17) ?
O17 Zn4 O16 . . 89.86(17) y
O17 Zn4 O16 2_767 . 90.14(17) ?
O9 Zn4 O16 2_767 . 95.15(17) ?
O9 Zn4 O16 . . 84.85(17) y
O16 Zn4 O16 2_767 . 180.000(2) ?
C9 N1 C11 . . 110.3(5) ?
C9 N1 C8 . . 111.4(4) ?
C11 N1 C8 . . 113.5(5) ?
C9 N1 Zn1 . . 108.4(4) ?
C11 N1 Zn1 . . 104.0(3) ?
C8 N1 Zn1 . . 108.8(4) ?
C14 N2 C16 . . 112.5(5) ?
C14 N2 C13 . . 110.4(5) ?
C16 N2 C13 . . 112.2(4) ?
C14 N2 Zn2 . . 104.9(3) ?
C16 N2 Zn2 . . 108.9(4) ?
C13 N2 Zn2 . . 107.6(4) ?
C2 C1 C6 . . 119.3(6) ?
C2 C1 C8 . . 121.7(6) ?
C6 C1 C8 . . 119.0(5) ?
C1 C2 C3 . . 121.9(6) ?
C1 C2 H2A . . 119.0 ?
C3 C2 H2A . . 119.0 ?
C4 C3 C2 . . 117.5(5) ?
C4 C3 C7 . . 121.6(6) ?
C2 C3 C7 . . 120.9(6) ?
C3 C4 C5 . . 123.1(6) ?
C3 C4 H4A . . 118.5 ?
C5 C4 H4A . . 118.5 ?
C4 C5 C6 . . 118.4(6) ?
C4 C5 C13 . . 122.3(6) ?
C6 C5 C13 . . 119.2(5) ?
O1 C6 C5 . . 120.5(5) ?
O1 C6 C1 . . 119.8(5) ?
C5 C6 C1 . . 119.7(5) ?
C3 C7 H7B . . 109.5 ?
C3 C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C7 H7D . . 109.5 ?
H7B C7 H7D . . 109.5 ?
H7C C7 H7D . . 109.5 ?
N1 C8 C1 . . 110.5(5) ?
N1 C8 H8A . . 109.5 ?
C1 C8 H8A . . 109.5 ?
N1 C8 H8B . . 109.5 ?
C1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
N1 C9 C10 . . 113.7(5) ?
N1 C9 H9A . . 108.8 ?
C10 C9 H9A . . 108.8 ?
N1 C9 H9B . . 108.8 ?
C10 C9 H9B . . 108.8 ?
H9A C9 H9B . . 107.7 ?
O2 C10 O3 . . 124.8(6) ?
O2 C10 C9 . . 119.4(5) ?
O3 C10 C9 . . 115.6(6) ?
N1 C11 C12 . . 109.0(5) ?
N1 C11 H11A . . 109.9 ?
C12 C11 H11A . . 109.9 ?
N1 C11 H11B . . 109.9 ?
C12 C11 H11B . . 109.9 ?
H11A C11 H11B . . 108.3 ?
O5 C12 O4 . . 124.1(6) ?
O5 C12 C11 . . 117.4(6) ?
O4 C12 C11 . . 118.5(6) ?
N2 C13 C5 . . 113.7(5) ?
N2 C13 H13A . . 108.8 ?
C5 C13 H13A . . 108.8 ?
N2 C13 H13B . . 108.8 ?
C5 C13 H13B . . 108.8 ?
H13A C13 H13B . . 107.7 ?
N2 C14 C15 . . 112.1(5) ?
N2 C14 H14B . . 109.2 ?
C15 C14 H14B . . 109.2 ?
N2 C14 H14A . . 109.2 ?
C15 C14 H14A . . 109.2 ?
H14B C14 H14A . . 107.9 ?
O7 C15 O6 . . 124.6(5) ?
O7 C15 C14 . . 118.2(5) ?
O6 C15 C14 . . 117.1(5) ?
N2 C16 C17 . . 113.4(5) ?
N2 C16 H16B . . 108.9 ?
C17 C16 H16B . . 108.9 ?
N2 C16 H16A . . 108.9 ?
C17 C16 H16A . . 108.9 ?
H16B C16 H16A . . 107.7 ?
O9 C17 O8 . . 122.6(6) ?
O9 C17 C16 . . 119.2(6) ?
O8 C17 C16 . . 118.2(5) ?
O13 C18 O12 . . 123.9(6) ?
O13 C18 C19 . . 121.4(7) ?
O12 C18 C19 . . 114.6(6) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C6 O1 Zn2 . . 115.5(4) ?
C6 O1 Zn1 . . 115.4(4) ?
Zn2 O1 Zn1 . . 128.74(19) ?
C10 O2 Zn1 . . 115.1(4) ?
C12 O4 Zn1 . . 112.9(4) ?
C12 O5 Zn3 . . 124.8(4) ?
C15 O6 Zn2 . . 114.7(4) ?
C17 O8 Zn2 . . 117.5(4) ?
C17 O9 Zn4 . . 132.3(4) ?
Zn1 O10 H10A . . 122.2 ?
Zn1 O10 H10B . . 108.5 ?
H10A O10 H10B . . 108.8 ?
Zn1 O11 H11C . . 121.0 ?
Zn1 O11 H11D . . 109.4 ?
H11C O11 H11D . . 109.0 ?
C18 O12 Zn2 . . 116.9(4) ?
Zn3 O14 H14C . . 114.9 ?
Zn3 O14 H14D . . 106.2 ?
H14C O14 H14D . . 109.1 ?
Zn3 O15 H15A . . 118.4 ?
Zn3 O15 H15B . . 123.0 ?
H15A O15 H15B . . 109.0 ?
Zn4 O16 H16C . . 118.3 ?
Zn4 O16 H16D . . 106.6 ?
H16C O16 H16D . . 108.9 ?
Zn4 O17 H17A . . 127.2 ?
Zn4 O17 H17B . . 123.4 ?
H17A O17 H17B . . 109.3 ?
H18A O18 H18B . . 109.1 ?
H19D O19 H19E . . 109.2 ?
H20A O20 H20B . . 109.2 ?
H21A O21 H21B . . 109.1 ?
H22A O22 H22B . . 108.9 ?
H23A O23 H23B . . 109.4 ?
H24A O24 H24B . . 108.8 ?
H25A O25 H25B . . 108.9 ?
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 O1 . 2.036(4) y
Zn1 O11 . 2.078(4) y
Zn1 O2 . 2.106(4) y
Zn1 O4 . 2.113(4) y
Zn1 O10 . 2.126(4) y
Zn1 N1 . 2.134(5) y
Zn2 O12 . 1.984(4) y
Zn2 O1 . 1.990(4) y
Zn2 O8 . 2.036(4) y
Zn2 O6 . 2.094(4) y
Zn2 N2 . 2.143(5) y
Zn3 O15 2_655 2.061(4) y
Zn3 O15 . 2.061(4) y
Zn3 O5 . 2.091(4) ?
Zn3 O5 2_655 2.091(4) ?
Zn3 O14 . 2.164(4) y
Zn3 O14 2_655 2.164(4) ?
Zn4 O17 . 2.057(4) y
Zn4 O17 2_767 2.057(4) ?
Zn4 O9 2_767 2.088(4) ?
Zn4 O9 . 2.088(4) y
Zn4 O16 2_767 2.092(4) ?
Zn4 O16 . 2.092(4) y
N1 C9 . 1.468(7) ?
N1 C11 . 1.471(7) ?
N1 C8 . 1.489(7) ?
N2 C14 . 1.468(7) ?
N2 C16 . 1.483(7) ?
N2 C13 . 1.486(7) ?
C1 C2 . 1.378(8) ?
C1 C6 . 1.407(8) y
C1 C8 . 1.518(8) y
C2 C3 . 1.387(8) ?
C2 H2A . 0.9400 ?
C3 C4 . 1.380(9) ?
C3 C7 . 1.508(8) ?
C4 C5 . 1.383(8) ?
C4 H4A . 0.9400 ?
C5 C6 . 1.398(8) ?
C5 C13 . 1.496(8) ?
C6 O1 . 1.360(6) ?
C7 H7B . 0.9700 ?
C7 H7C . 0.9700 ?
C7 H7D . 0.9700 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C9 C10 . 1.538(8) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C10 O2 . 1.238(7) ?
C10 O3 . 1.264(7) ?
C11 C12 . 1.523(8) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C12 O5 . 1.256(7) ?
C12 O4 . 1.257(8) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C14 C15 . 1.525(8) ?
C14 H14B . 0.9800 ?
C14 H14A . 0.9800 ?
C15 O7 . 1.244(7) ?
C15 O6 . 1.269(7) ?
C16 C17 . 1.507(8) ?
C16 H16B . 0.9800 ?
C16 H16A . 0.9800 ?
C17 O9 . 1.237(7) ?
C17 O8 . 1.282(7) ?
C18 O13 . 1.227(8) ?
C18 O12 . 1.276(8) ?
C18 C19 . 1.510(8) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C19 H19C . 0.9700 ?
O10 H10A . 0.8500 ?
O10 H10B . 0.8501 ?
O11 H11C . 0.8500 ?
O11 H11D . 0.8500 ?
O14 H14C . 0.8500 ?
O14 H14D . 0.8500 ?
O15 H15A . 0.8500 ?
O15 H15B . 0.8500 ?
O16 H16C . 0.8500 ?
O16 H16D . 0.8500 ?
O17 H17A . 0.8500 ?
O17 H17B . 0.8499 ?
O18 H18A . 0.8500 ?
O18 H18B . 0.8500 ?
O19 H19D . 0.8500 ?
O19 H19E . 0.8500 ?
O20 H20A . 0.8500 ?
O20 H20B . 0.8500 ?
O21 H21A . 0.8500 ?
O21 H21B . 0.8500 ?
O22 H22A . 0.8500 ?
O22 H22B . 0.8506 ?
O23 H23A . 0.8498 ?
O23 H23B . 0.8499 ?
O24 H24A . 0.8500 ?
O24 H24B . 0.8499 ?
O25 H25A . 0.8500 ?
O25 H25B . 0.8500 ?
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
_geom_hbond_publ_flag
O25 H25B O19 2_666 0.85 1.99 2.789(6) 156.8 y
O25 H25A O8 1_455 0.85 1.99 2.835(6) 172.9 y
O24 H24B O7 . 0.85 1.96 2.803(6) 173.3 y
O24 H24A O25 . 0.85 1.94 2.790(6) 172.4 y
O23 H23B O13 . 0.85 2.09 2.818(7) 143.9 y
O23 H23A O18 1_556 0.85 1.93 2.772(7) 169.0 y
O22 H22A O3 . 0.85 1.96 2.772(6) 160.1 y
O21 H21B O19 . 0.85 2.04 2.786(6) 145.7 y
O21 H21A O14 2_665 0.85 2.08 2.910(6) 165.4 y
O20 H20B O2 . 0.85 2.04 2.887(6) 176.5 y
O20 H20A O13 2_656 0.85 1.87 2.710(6) 171.8 y
O19 H19E O21 2_665 0.85 2.42 3.182(6) 150.0 y
O19 H19D O3 . 0.85 1.85 2.687(7) 165.8 y
O18 H18B O20 1_655 0.85 2.26 2.768(6) 118.8 n
O18 H18A O24 2_656 0.85 2.07 2.893(7) 161.6 y
O17 H17B O21 1_656 0.85 1.86 2.707(6) 174.3 y
O17 H17A O23 2_767 0.85 1.91 2.734(6) 164.5 y
O16 H16D O25 1_655 0.85 2.14 2.964(6) 164.4 y
O16 H16C O22 1_656 0.85 1.82 2.667(7) 174.9 y
O15 H15B O23 2_656 0.85 1.94 2.737(6) 154.9 y
O15 H15A O4 . 0.85 2.02 2.678(5) 133.3 y
O14 H14D O24 1_554 0.85 1.89 2.728(6) 170.7 y
O14 H14C O20 . 0.85 1.91 2.752(6) 172.7 y
O11 H11D O6 2_656 0.85 1.95 2.793(5) 168.3 y
O11 H11C O6 . 0.85 2.08 2.867(6) 154.3 y
O10 H10B O12 . 0.85 1.87 2.691(6) 161.6 y
O10 H10A O7 2_656 0.85 1.92 2.741(5) 163.0 y
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
O1 Zn1 N1 C9 . -105.6(4)
O11 Zn1 N1 C9 . 28.4(11)
O2 Zn1 N1 C9 . -8.7(3)
O4 Zn1 N1 C9 . 83.8(4)
O10 Zn1 N1 C9 . 165.5(4)
O1 Zn1 N1 C11 . 137.0(3)
O11 Zn1 N1 C11 . -89.0(9)
O2 Zn1 N1 C11 . -126.1(4)
O4 Zn1 N1 C11 . -33.6(3)
O10 Zn1 N1 C11 . 48.1(4)
O1 Zn1 N1 C8 . 15.7(4)
O11 Zn1 N1 C8 . 149.8(8)
O2 Zn1 N1 C8 . 112.6(4)
O4 Zn1 N1 C8 . -154.8(4)
O10 Zn1 N1 C8 . -73.2(4)
O12 Zn2 N2 C14 . -43.8(10)
O1 Zn2 N2 C14 . 126.2(4)
O8 Zn2 N2 C14 . -114.9(4)
O6 Zn2 N2 C14 . 27.5(4)
O12 Zn2 N2 C16 . 76.9(9)
O1 Zn2 N2 C16 . -113.1(4)
O8 Zn2 N2 C16 . 5.8(4)
O6 Zn2 N2 C16 . 148.2(4)
O12 Zn2 N2 C13 . -161.3(7)
O1 Zn2 N2 C13 . 8.7(3)
O8 Zn2 N2 C13 . 127.6(4)
O6 Zn2 N2 C13 . -90.0(3)
C6 C1 C2 C3 . -0.6(9)
C8 C1 C2 C3 . 178.2(6)
C1 C2 C3 C4 . -0.4(9)
C1 C2 C3 C7 . 177.9(6)
C2 C3 C4 C5 . -0.3(9)
C7 C3 C4 C5 . -178.6(6)
C3 C4 C5 C6 . 1.9(9)
C3 C4 C5 C13 . -174.8(6)
C4 C5 C6 O1 . 179.2(5)
C13 C5 C6 O1 . -4.0(8)
C4 C5 C6 C1 . -2.9(9)
C13 C5 C6 C1 . 173.9(5)
C2 C1 C6 O1 . -179.8(5)
C8 C1 C6 O1 . 1.4(8)
C2 C1 C6 C5 . 2.3(9)
C8 C1 C6 C5 . -176.6(5)
C9 N1 C8 C1 . 56.3(7)
C11 N1 C8 C1 . -178.4(5)
Zn1 N1 C8 C1 . -63.2(5)
C2 C1 C8 N1 . -112.6(6)
C6 C1 C8 N1 . 66.2(7)
C11 N1 C9 C10 . 127.4(5)
C8 N1 C9 C10 . -105.5(6)
Zn1 N1 C9 C10 . 14.2(6)
N1 C9 C10 O2 . -14.9(8)
N1 C9 C10 O3 . 169.0(5)
C9 N1 C11 C12 . -74.0(6)
C8 N1 C11 C12 . 160.1(5)
Zn1 N1 C11 C12 . 42.1(5)
N1 C11 C12 O5 . 149.6(5)
N1 C11 C12 O4 . -29.9(8)
C14 N2 C13 C5 . -170.9(5)
C16 N2 C13 C5 . 62.7(6)
Zn2 N2 C13 C5 . -57.0(5)
C4 C5 C13 N2 . -116.0(6)
C6 C5 C13 N2 . 67.3(7)
C16 N2 C14 C15 . -153.4(5)
C13 N2 C14 C15 . 80.5(6)
Zn2 N2 C14 C15 . -35.1(5)
N2 C14 C15 O7 . -157.2(5)
N2 C14 C15 O6 . 24.9(8)
C14 N2 C16 C17 . 106.2(6)
C13 N2 C16 C17 . -128.6(5)
Zn2 N2 C16 C17 . -9.6(6)
N2 C16 C17 O9 . -172.8(6)
N2 C16 C17 O8 . 10.2(8)
C5 C6 O1 Zn2 . -50.4(6)
C1 C6 O1 Zn2 . 131.7(5)
C5 C6 O1 Zn1 . 123.8(5)
C1 C6 O1 Zn1 . -54.1(6)
O12 Zn2 O1 C6 . -139.7(4)
O8 Zn2 O1 C6 . -39.9(4)
O6 Zn2 O1 C6 . 122.9(4)
N2 Zn2 O1 C6 . 42.5(4)
O12 Zn2 O1 Zn1 . 47.0(3)
O8 Zn2 O1 Zn1 . 146.8(2)
O6 Zn2 O1 Zn1 . -50.3(3)
N2 Zn2 O1 Zn1 . -130.7(3)
O11 Zn1 O1 C6 . -131.7(4)
O2 Zn1 O1 C6 . -41.5(4)
O4 Zn1 O1 C6 . 88.1(8)
O10 Zn1 O1 C6 . 135.4(4)
N1 Zn1 O1 C6 . 40.3(4)
O11 Zn1 O1 Zn2 . 41.6(3)
O2 Zn1 O1 Zn2 . 131.8(3)
O4 Zn1 O1 Zn2 . -98.6(7)
O10 Zn1 O1 Zn2 . -51.3(3)
N1 Zn1 O1 Zn2 . -146.4(3)
O3 C10 O2 Zn1 . -177.4(5)
C9 C10 O2 Zn1 . 6.8(7)
O1 Zn1 O2 C10 . 93.0(4)
O11 Zn1 O2 C10 . -172.1(4)
O4 Zn1 O2 C10 . -77.3(4)
O10 Zn1 O2 C10 . -59.1(15)
N1 Zn1 O2 C10 . 1.2(4)
O5 C12 O4 Zn1 . 180.0(5)
C11 C12 O4 Zn1 . -0.5(7)
O1 Zn1 O4 C12 . -29.1(10)
O11 Zn1 O4 C12 . -169.2(4)
O2 Zn1 O4 C12 . 101.1(4)
O10 Zn1 O4 C12 . -76.8(4)
N1 Zn1 O4 C12 . 19.9(4)
O4 C12 O5 Zn3 . 16.2(9)
C11 C12 O5 Zn3 . -163.3(4)
O15 Zn3 O5 C12 2_655 143.7(5)
O15 Zn3 O5 C12 . -36.3(5)
O5 Zn3 O5 C12 2_655 -10E1(7)
O14 Zn3 O5 C12 . 55.3(5)
O14 Zn3 O5 C12 2_655 -124.7(5)
O7 C15 O6 Zn2 . -177.0(5)
C14 C15 O6 Zn2 . 0.7(7)
O12 Zn2 O6 C15 . 151.2(4)
O1 Zn2 O6 C15 . -109.7(4)
O8 Zn2 O6 C15 . 47.7(5)
N2 Zn2 O6 C15 . -16.6(4)
O9 C17 O8 Zn2 . 178.1(5)
C16 C17 O8 Zn2 . -5.0(7)
O12 Zn2 O8 C17 . -168.4(4)
O1 Zn2 O8 C17 . 89.8(4)
O6 Zn2 O8 C17 . -64.4(5)
N2 Zn2 O8 C17 . -0.6(4)
O8 C17 O9 Zn4 . -124.3(6)
C16 C17 O9 Zn4 . 58.8(8)
O17 Zn4 O9 C17 . -158.4(6)
O17 Zn4 O9 C17 2_767 21.6(6)
O9 Zn4 O9 C17 2_767 7E1(10)
O16 Zn4 O9 C17 2_767 -68.2(6)
O16 Zn4 O9 C17 . 111.8(6)
O13 C18 O12 Zn2 . 1.3(8)
C19 C18 O12 Zn2 . -179.4(4)
O1 Zn2 O12 C18 . -173.4(4)
O8 Zn2 O12 C18 . 66.2(4)
O6 Zn2 O12 C18 . -73.1(4)
N2 Zn2 O12 C18 . -3.5(10)
