#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304869.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_4304869
loop_
_publ_author_name
'Zhaorui Pan'
'You Song'
'Yan Jiao'
'Zhijie Fang'
'Yizhi Li'
'Hegen Zheng'
_publ_section_title
;
Syntheses, Structures, Photoluminescence, and Magnetic Properties of
Phenanthrene-Based Carboxylic Acid Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5162
_journal_page_last               5168
_journal_paper_doi               10.1021/ic702473y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C76 H76 O28 Zn2 '
_chemical_formula_sum            'C76 H76 O28 Zn2'
_chemical_formula_weight         1568.11
_chemical_name_systematic
; 
 ? 
;
_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                104.875(4)
_cell_angle_beta                 92.475(4)
_cell_angle_gamma                104.551(4)
_cell_formula_units_Z            1
_cell_length_a                   7.3330(16)
_cell_length_b                   13.230(3)
_cell_length_c                   19.042(4)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.38
_cell_volume                     1716.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8649
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0487
_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)+(0.0157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                4490
_reflns_number_total             5947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702473y-file003.cif
_cod_data_source_block           60423bm
_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 
;
_cod_original_cell_volume        1716.7(6)
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4304869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.4746(5) -0.0283(3) 0.15714(18) 0.0324(8) Uani 1 1 d . . .
C2 C 0.5188(5) -0.0744(3) 0.21809(16) 0.0281(8) Uani 1 1 d . . .
C3 C 0.5102(5) -0.1812(3) 0.20102(17) 0.0340(9) Uani 1 1 d . . .
H3 H 0.4823 -0.2222 0.1523 0.041 Uiso 1 1 calc R . .
C4 C 0.5429(5) -0.2327(3) 0.25566(17) 0.0300(8) Uani 1 1 d . . .
C5 C 0.5283(5) -0.3448(3) 0.23745(18) 0.0352(9) Uani 1 1 d . . .
H5 H 0.4922 -0.3864 0.1891 0.042 Uiso 1 1 calc R . .
C6 C 0.5657(5) -0.3931(3) 0.28877(18) 0.0373(9) Uani 1 1 d . . .
C7 C 0.4889(5) -0.5692(3) 0.20493(18) 0.0477(10) Uani 1 1 d . . .
H7A H 0.3594 -0.5704 0.1935 0.072 Uiso 1 1 calc R . .
H7B H 0.4960 -0.6413 0.2029 0.072 Uiso 1 1 calc R . .
H7C H 0.5643 -0.5428 0.1701 0.072 Uiso 1 1 calc R . .
C8 C 0.6200(5) -0.3305(3) 0.36211(18) 0.0368(9) Uani 1 1 d . . .
C9 C 0.6962(7) -0.3298(3) 0.48542(18) 0.0632(13) Uani 1 1 d . . .
H9A H 0.8183 -0.2778 0.4939 0.095 Uiso 1 1 calc R . .
H9B H 0.6971 -0.3807 0.5133 0.095 Uiso 1 1 calc R . .
H9C H 0.6012 -0.2927 0.5001 0.095 Uiso 1 1 calc R . .
C10 C 0.6324(5) -0.2227(3) 0.38088(17) 0.0366(9) Uani 1 1 d . . .
H10 H 0.6660 -0.1827 0.4296 0.044 Uiso 1 1 calc R . .
C11 C 0.5956(5) -0.1697(3) 0.32825(17) 0.0307(8) Uani 1 1 d . . .
C12 C 0.6123(5) -0.0547(3) 0.34700(17) 0.0312(8) Uani 1 1 d . . .
C13 C 0.6731(5) 0.0133(3) 0.41785(18) 0.0375(9) Uani 1 1 d . . .
H13A H 0.7049 -0.0162 0.4545 0.045 Uiso 1 1 calc R . .
C14 C 0.6870(5) 0.1215(3) 0.43463(18) 0.0403(10) Uani 1 1 d . . .
C15 C 0.8100(6) 0.1553(3) 0.55874(18) 0.0595(13) Uani 1 1 d . . .
H15A H 0.7070 0.1015 0.5685 0.089 Uiso 1 1 calc R . .
H15B H 0.8544 0.2148 0.6021 0.089 Uiso 1 1 calc R . .
H15C H 0.9116 0.1235 0.5442 0.089 Uiso 1 1 calc R . .
C16 C 0.6388(5) 0.1682(3) 0.37991(18) 0.0369(9) Uani 1 1 d . . .
C17 C 0.6035(6) 0.3273(3) 0.35184(19) 0.0502(11) Uani 1 1 d . . .
H17A H 0.6775 0.3168 0.3115 0.075 Uiso 1 1 calc R . .
H17B H 0.6263 0.4037 0.3748 0.075 Uiso 1 1 calc R . .
H17C H 0.4713 0.2962 0.3343 0.075 Uiso 1 1 calc R . .
C18 C 0.5824(5) 0.1038(3) 0.31063(17) 0.0330(8) Uani 1 1 d . . .
H18 H 0.5522 0.1345 0.2744 0.040 Uiso 1 1 calc R . .
C19 C 0.5681(5) -0.0082(3) 0.29180(17) 0.0293(8) Uani 1 1 d . . .
C20 C -0.0665(5) 0.1650(3) 0.06260(18) 0.0284(8) Uani 1 1 d . . .
C21 C -0.0845(5) 0.2736(2) 0.10326(17) 0.0267(8) Uani 1 1 d . . .
C22 C -0.1397(5) 0.3354(2) 0.06441(17) 0.0282(8) Uani 1 1 d . . .
H22 H -0.1908 0.3031 0.0159 0.034 Uiso 1 1 calc R . .
C23 C -0.1226(4) 0.4475(2) 0.09489(16) 0.0264(8) Uani 1 1 d . . .
C24 C -0.1750(5) 0.5113(2) 0.05321(17) 0.0304(8) Uani 1 1 d . . .
H24 H -0.2280 0.4788 0.0049 0.037 Uiso 1 1 calc R . .
C25 C -0.1498(5) 0.6192(3) 0.08224(18) 0.0311(8) Uani 1 1 d . . .
C26 C -0.3150(5) 0.6425(3) -0.0204(2) 0.0503(11) Uani 1 1 d . . .
H26A H -0.2482 0.6042 -0.0554 0.075 Uiso 1 1 calc R . .
H26B H -0.3457 0.6992 -0.0374 0.075 Uiso 1 1 calc R . .
H26C H -0.4296 0.5928 -0.0143 0.075 Uiso 1 1 calc R . .
C27 C -0.0630(5) 0.6694(3) 0.15443(18) 0.0318(8) Uani 1 1 d . . .
C28 C 0.0379(6) 0.8339(3) 0.25089(18) 0.0458(10) Uani 1 1 d . . .
H28A H -0.0466 0.8063 0.2829 0.069 Uiso 1 1 calc R . .
H28B H 0.0510 0.9102 0.2592 0.069 Uiso 1 1 calc R . .
H28C H 0.1598 0.8226 0.2605 0.069 Uiso 1 1 calc R . .
C29 C -0.0142(5) 0.6083(2) 0.19580(17) 0.0320(8) Uani 1 1 d . . .
H29 H 0.0419 0.6423 0.2436 0.038 Uiso 1 1 calc R . .
C30 C -0.0459(5) 0.4959(2) 0.16852(17) 0.0270(8) Uani 1 1 d . . .
C31 C -0.0057(5) 0.4287(2) 0.21247(17) 0.0281(8) Uani 1 1 d . . .
C32 C 0.0497(5) 0.4714(3) 0.28835(17) 0.0328(9) Uani 1 1 d . . .
H32 H 0.0615 0.5446 0.3099 0.039 Uiso 1 1 calc R . .
C33 C 0.0862(5) 0.4095(3) 0.33072(17) 0.0332(9) Uani 1 1 d . . .
C34 C 0.1550(6) 0.5557(3) 0.43837(18) 0.0573(12) Uani 1 1 d . . .
H34A H 0.2464 0.6000 0.4163 0.086 Uiso 1 1 calc R . .
H34B H 0.1965 0.5718 0.4895 0.086 Uiso 1 1 calc R . .
H34C H 0.0346 0.5706 0.4325 0.086 Uiso 1 1 calc R . .
C35 C 0.0665(5) 0.2975(3) 0.29850(17) 0.0295(8) Uani 1 1 d . . .
C36 C 0.0901(5) 0.1303(3) 0.31635(19) 0.0453(10) Uani 1 1 d . . .
H36A H -0.0386 0.0924 0.2962 0.068 Uiso 1 1 calc R . .
H36B H 0.1267 0.1014 0.3544 0.068 Uiso 1 1 calc R . .
H36C H 0.1721 0.1213 0.2786 0.068 Uiso 1 1 calc R . .
C37 C 0.0119(5) 0.2543(3) 0.22565(17) 0.0308(8) Uani 1 1 d . . .
H37 H -0.0021 0.1806 0.2050 0.037 Uiso 1 1 calc R . .
C38 C -0.0243(4) 0.3181(2) 0.18039(16) 0.0259(8) Uani 1 1 d . . .
H13B H 0.421(8) 0.084(4) -0.006(3) 0.13(3) Uiso 1 1 d . . .
H13C H 0.511(7) 0.105(4) 0.056(2) 0.08(2) Uiso 1 1 d . . .
O1 O 0.5833(4) -0.0226(2) 0.11016(14) 0.0626(9) Uani 1 1 d . . .
O2 O 0.3236(3) 0.00147(19) 0.15838(11) 0.0382(6) Uani 1 1 d . . .
O3 O 0.5585(4) -0.49952(19) 0.27641(12) 0.0467(7) Uani 1 1 d . . .
O4 O 0.6544(4) -0.38662(19) 0.40924(12) 0.0530(8) Uani 1 1 d . . .
O5 O 0.7471(4) 0.19350(19) 0.50194(12) 0.0563(8) Uani 1 1 d . . .
O6 O 0.6558(4) 0.27601(19) 0.40332(12) 0.0506(7) Uani 1 1 d . . .
O7 O 0.0733(3) 0.13803(17) 0.08297(12) 0.0368(6) Uani 1 1 d . . .
O8 O -0.1851(3) 0.11170(17) 0.00823(12) 0.0373(6) Uani 1 1 d . . .
O9 O -0.1988(4) 0.68873(18) 0.04778(12) 0.0424(7) Uani 1 1 d . . .
O10 O -0.0367(4) 0.77844(17) 0.17709(12) 0.0440(7) Uani 1 1 d . . .
O11 O 0.1366(4) 0.44363(18) 0.40375(12) 0.0484(7) Uani 1 1 d . . .
O12 O 0.1050(4) 0.24212(18) 0.34557(12) 0.0417(7) Uani 1 1 d . . .
O13 O 0.4221(5) 0.1122(2) 0.0410(2) 0.0429(7) Uani 1 1 d . . .
O14 O -0.0732(3) -0.06397(18) 0.10562(13) 0.0490(7) Uani 1 1 d . . .
H14A H -0.0729 -0.0624 0.1505 0.059 Uiso 1 1 d R . .
H14B H -0.1397 -0.1232 0.0763 0.059 Uiso 1 1 d R . .
Zn1 Zn 0.18079(6) 0.01484(3) 0.07237(2) 0.02848(12) Uani 1 1 d . . .
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'
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
O1 C1 O2 124.8(3) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 C2 116.0(3) . . ?
C3 C2 C19 120.6(3) . . ?
C3 C2 C1 117.8(3) . . ?
C19 C2 C1 121.5(3) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C11 C4 C5 119.8(3) . . ?
C11 C4 C3 119.0(3) . . ?
C5 C4 C3 121.2(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 O3 125.6(3) . . ?
C5 C6 C8 119.6(3) . . ?
O3 C6 C8 114.9(3) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C8 C10 125.1(3) . . ?
O4 C8 C6 114.9(3) . . ?
C10 C8 C6 120.0(3) . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 121.7(3) . . ?
C8 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C4 C11 C10 117.6(3) . . ?
C4 C11 C12 119.9(3) . . ?
C10 C11 C12 122.4(3) . . ?
C13 C12 C19 118.4(3) . . ?
C13 C12 C11 122.5(3) . . ?
C19 C12 C11 119.1(3) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 O5 125.4(3) . . ?
C13 C14 C16 120.2(3) . . ?
O5 C14 C16 114.4(3) . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 C18 126.3(3) . . ?
O6 C16 C14 114.8(3) . . ?
C18 C16 C14 118.9(3) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 122.0(3) . . ?
C16 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C12 118.8(3) . . ?
C18 C19 C2 121.7(3) . . ?
C12 C19 C2 119.5(3) . . ?
O7 C20 O8 125.4(3) . . ?
O7 C20 C21 116.8(3) . . ?
O8 C20 C21 117.7(3) . . ?
C22 C21 C38 119.9(3) . . ?
C22 C21 C20 118.1(3) . . ?
C38 C21 C20 121.6(3) . . ?
C21 C22 C23 122.5(3) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C30 119.6(3) . . ?
C24 C23 C22 121.8(3) . . ?
C30 C23 C22 118.6(3) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 O9 126.3(3) . . ?
C24 C25 C27 119.6(3) . . ?
O9 C25 C27 114.0(3) . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O10 C27 C29 125.2(3) . . ?
O10 C27 C25 114.9(3) . . ?
C29 C27 C25 119.9(3) . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C30 121.9(3) . . ?
C27 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C23 117.8(3) . . ?
C29 C30 C31 122.9(3) . . ?
C23 C30 C31 119.3(3) . . ?
C38 C31 C32 118.6(3) . . ?
C38 C31 C30 120.2(3) . . ?
C32 C31 C30 121.2(3) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
O11 C33 C32 125.7(3) . . ?
O11 C33 C35 114.8(3) . . ?
C32 C33 C35 119.4(3) . . ?
O11 C34 H34A 109.5 . . ?
O11 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O11 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O12 C35 C37 125.4(3) . . ?
O12 C35 C33 115.0(3) . . ?
C37 C35 C33 119.6(3) . . ?
O12 C36 H36A 109.5 . . ?
O12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 C38 121.8(3) . . ?
C35 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C31 C38 C37 118.5(3) . . ?
C31 C38 C21 118.8(3) . . ?
C37 C38 C21 122.6(3) . . ?
C1 O2 Zn1 124.9(2) . . ?
C6 O3 C7 117.8(3) . . ?
C8 O4 C9 117.8(3) . . ?
C14 O5 C15 118.2(3) . . ?
C16 O6 C17 117.8(3) . . ?
C20 O7 Zn1 143.1(2) . . ?
C20 O8 Zn1 130.6(2) . 2 ?
C25 O9 C26 117.5(3) . . ?
C27 O10 C28 118.3(3) . . ?
C33 O11 C34 116.5(3) . . ?
C35 O12 C36 117.5(3) . . ?
Zn1 O13 H13B 106(3) . . ?
Zn1 O13 H13C 111(4) . . ?
H13B O13 H13C 102(5) . . ?
Zn1 O14 H14A 117.3 . . ?
Zn1 O14 H14B 117.4 . . ?
H14A O14 H14B 114.5 . . ?
O7 Zn1 O8 135.35(9) . 2 ?
O7 Zn1 O2 119.11(9) . . ?
O8 Zn1 O2 105.54(9) 2 . ?
O7 Zn1 O14 86.08(10) . . ?
O8 Zn1 O14 94.49(10) 2 . ?
O2 Zn1 O14 89.55(9) . . ?
O7 Zn1 O13 86.35(11) . . ?
O8 Zn1 O13 91.11(11) 2 . ?
O2 Zn1 O13 93.86(13) . . ?
O14 Zn1 O13 172.43(10) . . ?
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
C1 O1 1.227(4) . ?
C1 O2 1.264(4) . ?
C1 C2 1.501(4) . ?
C2 C3 1.351(4) . ?
C2 C19 1.426(4) . ?
C3 C4 1.424(4) . ?
C3 H3 0.9300 . ?
C4 C11 1.398(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.350(4) . ?
C5 H5 0.9300 . ?
C6 O3 1.353(4) . ?
C6 C8 1.410(4) . ?
C7 O3 1.422(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O4 1.355(4) . ?
C8 C10 1.356(4) . ?
C9 O4 1.432(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.416(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.442(4) . ?
C12 C13 1.397(4) . ?
C12 C19 1.411(4) . ?
C13 C14 1.360(4) . ?
C13 H13A 0.9300 . ?
C14 O5 1.363(4) . ?
C14 C16 1.415(4) . ?
C15 O5 1.412(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O6 1.353(4) . ?
C16 C18 1.355(4) . ?
C17 O6 1.417(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.408(4) . ?
C18 H18 0.9300 . ?
C20 O7 1.245(4) . ?
C20 O8 1.251(3) . ?
C20 C21 1.487(4) . ?
C21 C22 1.353(4) . ?
C21 C38 1.438(4) . ?
C22 C23 1.417(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(4) . ?
C23 C30 1.408(4) . ?
C24 C25 1.354(4) . ?
C24 H24 0.9300 . ?
C25 O9 1.364(3) . ?
C25 C27 1.407(4) . ?
C26 O9 1.421(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O10 1.356(4) . ?
C27 C29 1.360(4) . ?
C28 O10 1.419(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.398(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.439(4) . ?
C31 C38 1.402(4) . ?
C31 C32 1.409(4) . ?
C32 C33 1.351(4) . ?
C32 H32 0.9300 . ?
C33 O11 1.350(3) . ?
C33 C35 1.417(4) . ?
C34 O11 1.428(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O12 1.356(3) . ?
C35 C37 1.357(4) . ?
C36 O12 1.414(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.412(4) . ?
C37 H37 0.9300 . ?
O2 Zn1 1.976(2) . ?
O7 Zn1 1.952(2) . ?
O8 Zn1 1.967(2) 2 ?
O13 Zn1 2.119(3) . ?
O13 H13B 0.87(5) . ?
O13 H13C 0.74(4) . ?
O14 Zn1 2.103(2) . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8501 . ?
Zn1 O8 1.967(2) 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_site_symmetry_A
O13 H13B O1 0.87(5) 1.94(6) 2.812(4) 179(5) 2_655
O13 H13C O1 0.74(4) 2.34(5) 2.907(4) 135(5) .
O13 H13C O8 0.74(4) 2.44(5) 2.975(4) 131(4) 1_655
O14 H14A O10 0.85 2.36 2.824(3) 114.7 1_545
O14 H14B O9 0.85 2.33 3.052(3) 143.2 1_545
