#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105171.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_7105171
loop_
_publ_author_name
'Kishan, Motkuri Radha'
'Tian, Jian'
'Thallapally, Praveen K'
'Fernandez, Carlos A'
'Dalgarno, Scott J'
'Warren, John E'
'McGrail, B Peter'
'Atwood, Jerry L'
_publ_section_title
;
 Flexible metal-organic supramolecular isomers for gas separation.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              538
_journal_page_last               540
_journal_paper_doi               10.1039/b913910a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C36 H32 N O13 Zn2'
_chemical_formula_weight         817.37
_chemical_name_common            3
_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                90.00
_cell_angle_beta                 116.899(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.084(6)
_cell_length_b                   12.458(2)
_cell_length_c                   30.972(6)
_cell_measurement_temperature    173(2)
_cell_volume                     11040(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex II CCD Diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            38062
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         12122
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0921P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                7106
_reflns_number_total             12122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913910a.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105171
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.154048(13) 0.56650(3) 0.171792(13) 0.03026(12) Uani 1 1 d . . .
Zn2 Zn 0.156473(14) 0.36019(3) 0.243779(13) 0.03378(12) Uani 1 1 d . . .
O2 O 0.15261(10) 0.2592(2) 0.29011(10) 0.0552(7) Uani 1 1 d D . .
O3 O -0.28032(8) 1.03940(19) 0.21960(9) 0.0452(6) Uani 1 1 d . . .
O4 O 0.12645(9) 0.62596(19) 0.21147(9) 0.0469(6) Uani 1 1 d . . .
O5 O -0.06275(8) 0.97009(17) 0.32835(8) 0.0362(5) Uani 1 1 d . . .
O6 O 0.13860(10) 0.57987(19) 0.64505(9) 0.0540(7) Uani 1 1 d . . .
O7 O 0.12360(9) 0.71569(18) 0.68237(8) 0.0412(6) Uani 1 1 d . . .
O8 O 0.07158(8) 1.0718(2) 0.42738(8) 0.0448(6) Uani 1 1 d . . .
O9 O 0.09186(12) 1.3727(3) 0.60242(11) 0.0773(10) Uani 1 1 d . . .
O10 O 0.03990(8) 0.89722(19) 0.46878(7) 0.0384(6) Uani 1 1 d . . .
O11 O 0.11810(10) 0.4758(2) 0.24682(10) 0.0564(7) Uani 1 1 d . . .
O12 O 0.16517(11) 1.3328(2) 0.62662(9) 0.0561(7) Uani 1 1 d . . .
O13 O -0.27910(8) 0.8914(2) 0.26193(9) 0.0477(6) Uani 1 1 d . . .
O19 O 0.03000(9) 0.79437(18) 0.33858(8) 0.0424(6) Uani 1 1 d . . .
N305 N 0.1383(5) 0.2358(11) 0.3559(5) 0.141(4) Uiso 0.50 1 d PDU A 1
C1 C 0.11332(13) 0.5756(3) 0.23868(13) 0.0408(8) Uani 1 1 d . . .
C2 C 0.08979(13) 0.6369(3) 0.26308(12) 0.0373(8) Uani 1 1 d . . .
C3 C 0.08510(13) 0.7477(3) 0.25899(12) 0.0380(8) Uani 1 1 d . . .
H3 H 0.0961 0.7853 0.2395 0.046 Uiso 1 1 calc R . .
C4 C 0.06455(12) 0.8046(3) 0.28298(12) 0.0371(8) Uani 1 1 d . . .
H4 H 0.0608 0.8802 0.2795 0.044 Uiso 1 1 calc R A .
C5 C 0.04960(12) 0.7484(3) 0.31214(11) 0.0350(8) Uani 1 1 d . . .
C6 C 0.05331(16) 0.6372(3) 0.31626(15) 0.0543(11) Uani 1 1 d . . .
H6 H 0.0419 0.5993 0.3354 0.065 Uiso 1 1 calc R A .
C7 C 0.07409(15) 0.5826(3) 0.29181(14) 0.0526(11) Uani 1 1 d . . .
H7 H 0.0775 0.5069 0.2949 0.063 Uiso 1 1 calc R . .
C8 C 0.03271(13) 0.9081(3) 0.34539(12) 0.0359(8) Uani 1 1 d . . .
H8A H 0.0120 0.9452 0.3149 0.043 Uiso 1 1 calc R . .
H8B H 0.0651 0.9336 0.3561 0.043 Uiso 1 1 calc R . .
C9 C 0.01686(11) 0.9295(2) 0.38446(11) 0.0311(7) Uani 1 1 d . . .
C10 C -0.25942(12) 0.9646(3) 0.24839(12) 0.0387(8) Uani 1 1 d . . .
C11 C -0.20770(12) 0.9620(3) 0.26947(12) 0.0362(8) Uani 1 1 d . . .
C12 C -0.18104(12) 0.8847(3) 0.30346(12) 0.0399(8) Uani 1 1 d . . .
H12 H -0.1965 0.8312 0.3128 0.048 Uiso 1 1 calc R . .
C13 C -0.13316(12) 0.8843(3) 0.32368(12) 0.0357(8) Uani 1 1 d . . .
H13 H -0.1158 0.8314 0.3470 0.043 Uiso 1 1 calc R . .
C14 C -0.11032(11) 0.9606(3) 0.31013(11) 0.0322(7) Uani 1 1 d . . .
C15 C -0.13612(12) 1.0393(3) 0.27547(13) 0.0411(8) Uani 1 1 d . . .
H15 H -0.1206 1.0923 0.2660 0.049 Uiso 1 1 calc R . .
C16 C -0.18444(12) 1.0382(3) 0.25547(13) 0.0418(9) Uani 1 1 d . . .
H16 H -0.2020 1.0902 0.2318 0.050 Uiso 1 1 calc R . .
C17 C 0.12331(16) 1.3261(3) 0.59703(15) 0.0479(9) Uani 1 1 d . . .
C18 C 0.10959(15) 1.2570(3) 0.55145(14) 0.0479(10) Uani 1 1 d . . .
C19 C 0.14127(15) 1.1928(4) 0.54559(16) 0.0629(12) Uani 1 1 d . . .
H19 H 0.1727 1.1907 0.5702 0.075 Uiso 1 1 calc R . .
C20 C 0.12797(15) 1.1295(4) 0.50358(16) 0.0644(12) Uani 1 1 d . . .
H20 H 0.1499 1.0839 0.4999 0.077 Uiso 1 1 calc R . .
C21 C 0.08255(13) 1.1357(3) 0.46816(12) 0.0406(8) Uani 1 1 d . . .
C22 C 0.05138(15) 1.2020(3) 0.47423(15) 0.0589(11) Uani 1 1 d . . .
H22 H 0.0201 1.2067 0.4494 0.071 Uiso 1 1 calc R . .
C23 C 0.06479(17) 1.2611(4) 0.51545(16) 0.0652(12) Uani 1 1 d . . .
H23 H 0.0426 1.3058 0.5191 0.078 Uiso 1 1 calc R . .
C24 C 0.12200(12) 0.6713(3) 0.64521(12) 0.0341(8) Uani 1 1 d . . .
C26 C 0.09760(15) 0.6824(3) 0.55666(13) 0.0527(11) Uani 1 1 d . . .
H26 H 0.1087 0.6112 0.5581 0.063 Uiso 1 1 calc R . .
C27 C 0.07893(15) 0.7367(3) 0.51327(13) 0.0528(11) Uani 1 1 d . . .
H27 H 0.0779 0.7036 0.4852 0.063 Uiso 1 1 calc R . .
C28 C 0.06165(12) 0.8398(3) 0.51062(12) 0.0346(8) Uani 1 1 d . . .
C29 C 0.06487(13) 0.8887(3) 0.55211(12) 0.0403(9) Uani 1 1 d . . .
H29 H 0.0538 0.9600 0.5506 0.048 Uiso 1 1 calc R . .
C30 C 0.08402(13) 0.8343(3) 0.59567(12) 0.0404(9) Uani 1 1 d . . .
H30 H 0.0859 0.8684 0.6239 0.048 Uiso 1 1 calc R . .
C31 C 0.04583(12) 0.8592(3) 0.42768(11) 0.0362(8) Uani 1 1 d . . .
H31A H 0.0354 0.7836 0.4205 0.043 Uiso 1 1 calc R . .
H31B H 0.0792 0.8628 0.4350 0.043 Uiso 1 1 calc R . .
C32 C 0.02274(12) 1.0493(3) 0.39775(12) 0.0372(8) Uani 1 1 d . . .
H32A H 0.0107 1.0934 0.3680 0.045 Uiso 1 1 calc R . .
H32B H 0.0048 1.0675 0.4157 0.045 Uiso 1 1 calc R . .
C33 C -0.03446(11) 0.8987(3) 0.36663(11) 0.0331(7) Uani 1 1 d . . .
H33A H -0.0396 0.8237 0.3547 0.040 Uiso 1 1 calc R . .
H33B H -0.0430 0.9041 0.3935 0.040 Uiso 1 1 calc R . .
C304 C 0.1616(4) 0.2896(9) 0.3322(3) 0.064(3) Uiso 0.50 1 d PDU A 1
H30A H 0.1540 0.3670 0.3307 0.077 Uiso 0.50 1 calc PR A 1
H30B H 0.1957 0.2823 0.3528 0.077 Uiso 0.50 1 calc PR A 1
C306 C 0.1407(8) 0.1296(14) 0.3402(8) 0.195(8) Uiso 0.50 1 d PDU A 1
H30C H 0.1436 0.1325 0.3101 0.292 Uiso 0.50 1 calc PR A 1
H30D H 0.1123 0.0903 0.3347 0.292 Uiso 0.50 1 calc PR A 1
H30E H 0.1680 0.0928 0.3652 0.292 Uiso 0.50 1 calc PR A 1
C100 C 0.10046(12) 0.7309(3) 0.59860(12) 0.0339(8) Uani 1 1 d . . .
C300 C 0.1707(4) 0.2503(11) 0.3332(3) 0.085(3) Uiso 0.50 1 d PDU A 2
H30F H 0.1971 0.3013 0.3429 0.102 Uiso 0.50 1 calc PR A 2
H30G H 0.1853 0.1785 0.3376 0.102 Uiso 0.50 1 calc PR A 2
C308 C 0.1473(6) 0.2731(14) 0.4046(5) 0.140(5) Uiso 0.50 1 d PDU A 1
H30H H 0.1622 0.2155 0.4281 0.210 Uiso 0.50 1 calc PR A 1
H30I H 0.1177 0.2930 0.4044 0.210 Uiso 0.50 1 calc PR A 1
H30J H 0.1680 0.3357 0.4135 0.210 Uiso 0.50 1 calc PR A 1
C302 C 0.1965(6) 0.2466(15) 0.4240(5) 0.061(4) Uiso 0.25 1 d PDU A 2
H30K H 0.2274 0.2365 0.4254 0.092 Uiso 0.25 1 calc PR A 2
H30L H 0.1892 0.1849 0.4389 0.092 Uiso 0.25 1 calc PR A 2
H30M H 0.1965 0.3122 0.4414 0.092 Uiso 0.25 1 calc PR A 2
N301 N 0.1610(5) 0.2558(12) 0.3729(4) 0.151(4) Uiso 0.50 1 d PDU A 2
C303 C 0.1750(7) 0.3222(13) 0.4140(6) 0.056(4) Uiso 0.25 1 d PDU A 2
H30N H 0.1820 0.3943 0.4063 0.083 Uiso 0.25 1 calc PR A 2
H30O H 0.2030 0.2920 0.4407 0.083 Uiso 0.25 1 calc PR A 2
H30P H 0.1497 0.3265 0.4234 0.083 Uiso 0.25 1 calc PR A 2
C309 C 0.1679(12) 0.170(2) 0.4065(10) 0.132(7) Uiso 0.25 1 d PDU A 2
H30Q H 0.1659 0.1013 0.3906 0.198 Uiso 0.25 1 calc PR A 2
H30R H 0.1436 0.1739 0.4174 0.198 Uiso 0.25 1 calc PR A 2
H30S H 0.1987 0.1777 0.4344 0.198 Uiso 0.25 1 calc PR A 2
C310 C 0.1258(8) 0.174(2) 0.3536(10) 0.103(6) Uiso 0.25 1 d PDU A 2
H31C H 0.1061 0.1867 0.3191 0.155 Uiso 0.25 1 calc PR A 2
H31D H 0.1064 0.1754 0.3707 0.155 Uiso 0.25 1 calc PR A 2
H31E H 0.1408 0.1033 0.3581 0.155 Uiso 0.25 1 calc PR A 2
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
_geom_angle_publ_flag
O4 Zn1 O6 121.00(11) . 6_565 ?
O4 Zn1 O3 103.02(11) . 3_545 ?
O6 Zn1 O3 97.85(11) 6_565 3_545 ?
O4 Zn1 O12 118.06(10) . 6_575 ?
O6 Zn1 O12 111.81(10) 6_565 6_575 ?
O3 Zn1 O12 99.31(11) 3_545 6_575 ?
O4 Zn1 O9 90.82(12) . 6_575 ?
O6 Zn1 O9 88.00(12) 6_565 6_575 ?
O3 Zn1 O9 159.11(11) 3_545 6_575 ?
O12 Zn1 O9 60.05(12) 6_575 6_575 ?
O4 Zn1 C17 106.41(12) . 6_575 ?
O6 Zn1 C17 100.95(12) 6_565 6_575 ?
O3 Zn1 C17 129.36(13) 3_545 6_575 ?
O12 Zn1 C17 30.14(12) 6_575 6_575 ?
O9 Zn1 C17 29.92(12) 6_575 6_575 ?
O13 Zn2 O11 117.49(12) 3_545 . ?
O13 Zn2 O7 114.77(11) 3_545 6_565 ?
O11 Zn2 O7 109.55(11) . 6_565 ?
O13 Zn2 O2 109.45(11) 3_545 . ?
O11 Zn2 O2 101.03(11) . . ?
O7 Zn2 O2 102.59(11) 6_565 . ?
C300 O2 C304 26.4(8) . . ?
C300 O2 Zn2 136.0(7) . . ?
C304 O2 Zn2 120.4(5) . . ?
C10 O3 Zn1 134.8(2) . 3_455 ?
C1 O4 Zn1 127.7(2) . . ?
C14 O5 C33 117.2(2) . . ?
C24 O6 Zn1 149.6(2) . 6_566 ?
C24 O7 Zn2 117.4(2) . 6_566 ?
C21 O8 C32 116.3(3) . . ?
C17 O9 Zn1 82.3(3) . 6_576 ?
C28 O10 C31 116.7(2) . . ?
C1 O11 Zn2 138.5(3) . . ?
C17 O12 Zn1 94.7(3) . 6_576 ?
C10 O13 Zn2 132.3(2) . 3_455 ?
C5 O19 C8 119.4(3) . . ?
C306 N305 C304 98.0(13) . . ?
C306 N305 C308 128.7(15) . . ?
C304 N305 C308 118.0(12) . . ?
O11 C1 O4 125.0(3) . . ?
O11 C1 C2 116.4(3) . . ?
O4 C1 C2 118.6(3) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 119.3(3) . . ?
C3 C2 C1 121.3(3) . . ?
C2 C3 C4 121.1(3) . . ?
C5 C4 C3 118.5(3) . . ?
O19 C5 C4 124.5(3) . . ?
O19 C5 C6 114.0(3) . . ?
C4 C5 C6 121.4(3) . . ?
C5 C6 C7 118.6(3) . . ?
C2 C7 C6 121.0(3) . . ?
O19 C8 C9 105.6(3) . . ?
C31 C9 C33 107.6(3) . . ?
C31 C9 C8 107.9(3) . . ?
C33 C9 C8 111.0(3) . . ?
C31 C9 C32 111.9(3) . . ?
C33 C9 C32 108.8(3) . . ?
C8 C9 C32 109.6(3) . . ?
O3 C10 O13 125.2(3) . . ?
O3 C10 C11 117.4(3) . . ?
O13 C10 C11 117.4(3) . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 C10 119.9(3) . . ?
C12 C11 C10 121.8(3) . . ?
C13 C12 C11 121.6(3) . . ?
C12 C13 C14 119.9(3) . . ?
O5 C14 C13 125.5(3) . . ?
O5 C14 C15 114.4(3) . . ?
C13 C14 C15 120.1(3) . . ?
C16 C15 C14 119.0(3) . . ?
C15 C16 C11 121.1(3) . . ?
O9 C17 O12 123.0(4) . . ?
O9 C17 C18 118.3(4) . . ?
O12 C17 C18 118.7(4) . . ?
O9 C17 Zn1 67.8(2) . 6_576 ?
O12 C17 Zn1 55.2(2) . 6_576 ?
C18 C17 Zn1 173.8(3) . 6_576 ?
C23 C18 C19 119.0(4) . . ?
C23 C18 C17 119.2(4) . . ?
C19 C18 C17 121.8(4) . . ?
C18 C19 C20 121.0(4) . . ?
C21 C20 C19 118.3(4) . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 O8 115.7(3) . . ?
C22 C21 O8 124.4(3) . . ?
C23 C22 C21 120.8(4) . . ?
C22 C23 C18 121.0(4) . . ?
O7 C24 O6 124.0(3) . . ?
O7 C24 C100 118.5(3) . . ?
O6 C24 C100 117.4(3) . . ?
C27 C26 C100 120.8(3) . . ?
C26 C27 C28 119.9(3) . . ?
O10 C28 C29 116.3(3) . . ?
O10 C28 C27 124.1(3) . . ?
C29 C28 C27 119.6(3) . . ?
C30 C29 C28 120.3(3) . . ?
C100 C30 C29 120.7(3) . . ?
O10 C31 C9 108.3(2) . . ?
O8 C32 C9 109.0(3) . . ?
O5 C33 C9 108.6(3) . . ?
O2 C304 N305 117.6(9) . . ?
C30 C100 C26 118.7(3) . . ?
C30 C100 C24 121.8(3) . . ?
C26 C100 C24 119.5(3) . . ?
O2 C300 N301 141.9(12) . . ?
C300 N301 C303 135.6(14) . . ?
C300 N301 C309 125.4(18) . . ?
C303 N301 C309 84.2(17) . . ?
C300 N301 C310 92.7(14) . . ?
C303 N301 C310 131.3(16) . . ?
C309 N301 C310 66.9(18) . . ?
C300 N301 C302 124.6(13) . . ?
C303 N301 C302 45.8(10) . . ?
C309 N301 C302 51.3(15) . . ?
C310 N301 C302 118.0(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.956(2) . ?
Zn1 O6 1.971(2) 6_565 ?
Zn1 O3 1.980(2) 3_545 ?
Zn1 O12 2.027(3) 6_575 ?
Zn1 O9 2.300(3) 6_575 ?
Zn1 C17 2.461(4) 6_575 ?
Zn2 O13 1.921(3) 3_545 ?
Zn2 O11 1.924(2) . ?
Zn2 O7 1.951(2) 6_565 ?
Zn2 O2 1.954(2) . ?
O2 C300 1.194(8) . ?
O2 C304 1.259(7) . ?
O3 C10 1.254(4) . ?
O3 Zn1 1.980(2) 3_455 ?
O4 C1 1.266(4) . ?
O5 C14 1.372(4) . ?
O5 C33 1.431(4) . ?
O6 C24 1.258(4) . ?
O6 Zn1 1.971(2) 6_566 ?
O7 C24 1.257(4) . ?
O7 Zn2 1.951(2) 6_566 ?
O8 C21 1.396(4) . ?
O8 C32 1.441(4) . ?
O9 C17 1.239(5) . ?
O9 Zn1 2.300(3) 6_576 ?
O10 C28 1.364(4) . ?
O10 C31 1.449(3) . ?
O11 C1 1.264(4) . ?
O12 C17 1.240(5) . ?
O12 Zn1 2.027(3) 6_576 ?
O13 C10 1.282(4) . ?
O13 Zn2 1.921(3) 3_455 ?
O19 C5 1.364(4) . ?
O19 C8 1.430(4) . ?
N305 C306 1.423(9) . ?
N305 C304 1.429(9) . ?
N305 C308 1.476(9) . ?
C1 C2 1.497(5) . ?
C2 C7 1.381(5) . ?
C2 C3 1.388(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.389(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.392(5) . ?
C8 C9 1.533(4) . ?
C9 C31 1.516(4) . ?
C9 C33 1.530(5) . ?
C9 C32 1.537(4) . ?
C10 C11 1.483(5) . ?
C11 C16 1.392(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.372(5) . ?
C13 C14 1.377(5) . ?
C14 C15 1.413(4) . ?
C15 C16 1.385(5) . ?
C17 C18 1.538(5) . ?
C17 Zn1 2.461(4) 6_576 ?
C18 C23 1.364(6) . ?
C18 C19 1.369(5) . ?
C19 C20 1.412(6) . ?
C20 C21 1.373(5) . ?
C21 C22 1.374(5) . ?
C22 C23 1.364(5) . ?
C24 C100 1.487(5) . ?
C26 C27 1.376(5) . ?
C26 C100 1.397(5) . ?
C27 C28 1.386(5) . ?
C28 C29 1.383(4) . ?
C29 C30 1.381(5) . ?
C30 C100 1.379(5) . ?
C300 N301 1.401(9) . ?
C302 N301 1.477(9) . ?
N301 C303 1.410(9) . ?
N301 C309 1.433(10) . ?
N301 C310 1.439(10) . ?
