#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/77/4507726.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_4507726
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jinsong'
'Zhang, Mingdao'
'Yang, Qingxiang'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Tuning Structural Topologies of a Series of Metal--Organic Frameworks:
 Different Bent Dicarboxylates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2111
_journal_paper_doi               10.1021/cg400180j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C46 H32 N4 O7 Zn'
_chemical_formula_sum            'C46 H32 N4 O7 Zn'
_chemical_formula_weight         818.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.5717(12)
_cell_length_b                   13.5717(12)
_cell_length_c                   37.332(7)
_cell_measurement_reflns_used    4618
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.071
_cell_measurement_theta_min      2.378
_cell_volume                     5955.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            33536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0052P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4298
_reflns_number_total             6991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400180j_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     P6(5)
_cod_original_sg_symbol_H-M      'P6(5)   '
_cod_database_code               4507726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
C1 C 0.7047(4) 0.9853(4) 0.93233(14) 0.0687(14) Uani 1 1 d .
H1 H 0.7833 1.0326 0.9326 0.082 Uiso 1 1 calc R
C2 C 0.6466(4) 0.9665(4) 0.89993(12) 0.0631(14) Uani 1 1 d .
H2 H 0.6867 0.9991 0.8790 0.076 Uiso 1 1 calc R
C3 C 0.5307(4) 0.9002(4) 0.89895(12) 0.0499(11) Uani 1 1 d .
C4 C 0.4762(4) 0.8555(4) 0.93117(13) 0.0611(13) Uani 1 1 d .
H4 H 0.3973 0.8119 0.9320 0.073 Uiso 1 1 calc R
C5 C 0.5391(4) 0.8756(4) 0.96210(12) 0.0605(13) Uani 1 1 d .
H5 H 0.5007 0.8439 0.9834 0.073 Uiso 1 1 calc R
C6 C 0.4671(4) 0.8782(3) 0.86464(12) 0.0529(12) Uani 1 1 d .
C7 C 0.5173(4) 0.8703(4) 0.83263(14) 0.0614(13) Uani 1 1 d .
H7 H 0.5903 0.8804 0.8323 0.074 Uiso 1 1 calc R
C8 C 0.4535(5) 0.8469(4) 0.80148(13) 0.0624(14) Uani 1 1 d .
C9 C 0.3481(4) 0.8346(4) 0.80041(12) 0.0603(13) Uani 1 1 d .
H9 H 0.3101 0.8225 0.7787 0.072 Uiso 1 1 calc R
C10 C 0.2971(4) 0.8403(4) 0.83216(13) 0.0543(12) Uani 1 1 d .
C11 C 0.3583(4) 0.8615(4) 0.86397(12) 0.0558(12) Uani 1 1 d .
H11 H 0.3248 0.8646 0.8853 0.067 Uiso 1 1 calc R
C12 C 0.1778(4) 0.8180(4) 0.83266(13) 0.0562(12) Uani 1 1 d .
C13 C 0.1357(4) 0.8569(4) 0.80634(12) 0.0638(13) Uani 1 1 d .
H13 H 0.1816 0.8996 0.7874 0.077 Uiso 1 1 calc R
C14 C 0.0220(4) 0.8315(4) 0.80840(12) 0.0627(14) Uani 1 1 d .
H14 H -0.0059 0.8595 0.7908 0.075 Uiso 1 1 calc R
C15 C -0.0054(4) 0.7309(4) 0.85987(12) 0.0613(13) Uani 1 1 d .
H15 H -0.0531 0.6868 0.8783 0.074 Uiso 1 1 calc R
C16 C 0.1049(4) 0.7534(4) 0.86002(12) 0.0624(13) Uani 1 1 d .
H16 H 0.1307 0.7257 0.8783 0.075 Uiso 1 1 calc R
C17 C 0.4537(4) 0.7167(5) 0.76075(14) 0.0647(13) Uani 1 1 d .
C18 C 0.4381(4) 0.6911(5) 0.72457(13) 0.0721(15) Uani 1 1 d .
H18 H 0.4598 0.7488 0.7077 0.086 Uiso 1 1 calc R
C19 C 0.3904(4) 0.5794(5) 0.71374(14) 0.0679(15) Uani 1 1 d .
C20 C 0.3566(4) 0.4938(4) 0.73942(15) 0.0705(15) Uani 1 1 d .
H20 H 0.3234 0.4183 0.7322 0.085 Uiso 1 1 calc R
C21 C 0.3721(4) 0.5200(5) 0.77569(14) 0.0686(14) Uani 1 1 d .
C22 C 0.4218(4) 0.6328(5) 0.78592(14) 0.0670(14) Uani 1 1 d .
H22 H 0.4337 0.6519 0.8101 0.080 Uiso 1 1 calc R
C23 C 0.3349(5) 0.4291(5) 0.80343(16) 0.0747(15) Uani 1 1 d .
C24 C 0.2479(5) 0.3198(6) 0.79655(16) 0.0897(18) Uani 1 1 d .
H24 H 0.2137 0.3011 0.7741 0.108 Uiso 1 1 calc R
C25 C 0.2118(5) 0.2379(6) 0.8234(2) 0.103(2) Uani 1 1 d .
H25 H 0.1518 0.1656 0.8182 0.123 Uiso 1 1 calc R
C26 C 0.3405(6) 0.3600(7) 0.86193(17) 0.106(2) Uani 1 1 d .
H26 H 0.3738 0.3767 0.8845 0.127 Uiso 1 1 calc R
C27 C 0.3836(5) 0.4488(5) 0.83660(17) 0.0914(17) Uani 1 1 d .
H27 H 0.4445 0.5200 0.8424 0.110 Uiso 1 1 calc R
C28 C 0.3741(5) 0.5498(5) 0.67516(14) 0.0696(14) Uani 1 1 d .
C29 C 0.4465(5) 0.6241(5) 0.64984(15) 0.0937(19) Uani 1 1 d .
H29 H 0.5079 0.6941 0.6564 0.112 Uiso 1 1 calc R
C30 C 0.4257(5) 0.5920(6) 0.61418(16) 0.108(2) Uani 1 1 d .
H30 H 0.4764 0.6423 0.5974 0.130 Uiso 1 1 calc R
C31 C 0.2710(6) 0.4256(6) 0.62596(18) 0.111(2) Uani 1 1 d .
H31 H 0.2104 0.3568 0.6182 0.134 Uiso 1 1 calc R
C32 C 0.2838(5) 0.4484(5) 0.66205(16) 0.0893(17) Uani 1 1 d .
H32 H 0.2315 0.3954 0.6780 0.107 Uiso 1 1 calc R
C33 C 1.0823(4) 1.1712(4) 1.01779(13) 0.0552(12) Uani 1 1 d .
C34 C 1.1515(4) 1.1949(4) 1.04814(12) 0.0640(14) Uani 1 1 d .
H34 H 1.1210 1.1538 1.0691 0.077 Uiso 1 1 calc R
C35 C 1.2639(5) 1.2780(4) 1.04712(14) 0.0775(15) Uani 1 1 d .
H35 H 1.3093 1.2940 1.0674 0.093 Uiso 1 1 calc R
C36 C 1.3090(4) 1.3375(4) 1.01582(17) 0.0746(15) Uani 1 1 d .
C37 C 1.2444(5) 1.3123(5) 0.98597(14) 0.0794(16) Uani 1 1 d .
H37 H 1.2767 1.3496 0.9646 0.095 Uiso 1 1 calc R
C38 C 1.1297(4) 1.2305(4) 0.98732(13) 0.0699(14) Uani 1 1 d .
H38 H 1.0847 1.2162 0.9670 0.084 Uiso 1 1 calc R
C39 C 1.4779(4) 1.4663(5) 0.98524(13) 0.0743(16) Uani 1 1 d .
C40 C 1.4936(5) 1.5674(5) 0.97286(17) 0.0925(18) Uani 1 1 d .
H40 H 1.4624 1.6043 0.9855 0.111 Uiso 1 1 calc R
C41 C 1.5533(5) 1.6159(5) 0.94256(17) 0.0937(18) Uani 1 1 d .
H41 H 1.5640 1.6859 0.9350 0.112 Uiso 1 1 calc R
C42 C 1.5984(4) 1.5612(5) 0.92285(16) 0.0762(15) Uani 1 1 d .
C43 C 1.5795(5) 1.4557(6) 0.93503(17) 0.0846(17) Uani 1 1 d .
H43 H 1.6082 1.4168 0.9222 0.101 Uiso 1 1 calc R
C44 C 1.5185(5) 1.4095(5) 0.96595(17) 0.0827(17) Uani 1 1 d .
H44 H 1.5049 1.3387 0.9737 0.099 Uiso 1 1 calc R
C45 C 0.9595(4) 1.0839(4) 1.02033(15) 0.0605(14) Uani 1 1 d U
C46 C 1.6672(5) 1.6131(7) 0.89235(15) 0.118(3) Uani 1 1 d .
Zn1 Zn 0.74672(4) 0.95395(4) 1.007653(15) 0.05922(14) Uani 1 1 d U
N1 N 0.6513(3) 0.9375(3) 0.96291(10) 0.0538(10) Uani 1 1 d .
N2 N 0.7681(3) 0.8158(3) 1.00167(10) 0.0516(9) Uani 1 1 d .
N3 N 0.2578(5) 0.2562(5) 0.85644(17) 0.1104(18) Uani 1 1 d .
N4 N 0.3406(6) 0.4967(6) 0.60217(13) 0.1081(18) Uani 1 1 d .
O1 O 0.4996(2) 0.8301(3) 0.77003(8) 0.0717(9) Uani 1 1 d .
O2 O 1.4216(2) 1.4223(3) 1.01784(7) 0.069 Uani 1 1 d .
O3 O 0.8998(2) 1.0804(2) 0.99389(8) 0.0685(9) Uani 1 1 d U
O4 O 0.9215(3) 1.0222(3) 1.04754(9) 0.0799(11) Uani 1 1 d .
O5 O 0.6908(4) 1.0288(5) 1.04223(13) 0.146(2) Uani 1 1 d U
O6 O 1.7341(3) 1.5873(4) 0.88015(9) 0.113 Uani 1 1 d .
O1W O 0.1515(4) 0.0413(4) 0.89778(13) 0.195(2) Uani 1 1 d .
H1WD H 0.1662 0.0878 0.8806 0.234 Uiso 1 1 d R
H1WA H 0.0804 -0.0054 0.8985 0.293 Uiso 1 1 d R
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
N1 C1 C2 122.1(4) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 120.2(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 116.9(4) . .
C2 C3 C6 121.1(4) . .
C4 C3 C6 122.0(4) . .
C5 C4 C3 119.9(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 123.2(4) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C7 C6 C11 119.5(4) . .
C7 C6 C3 119.5(4) . .
C11 C6 C3 121.0(4) . .
C6 C7 C8 117.3(4) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
C9 C8 O1 119.0(5) . .
C9 C8 C7 123.5(5) . .
O1 C8 C7 117.5(5) . .
C10 C9 C8 119.4(4) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C9 118.3(4) . .
C11 C10 C12 120.4(4) . .
C9 C10 C12 121.2(4) . .
C10 C11 C6 121.9(4) . .
C10 C11 H11 119.0 . .
C6 C11 H11 119.0 . .
C16 C12 C13 118.0(4) . .
C16 C12 C10 119.8(4) . .
C13 C12 C10 122.2(5) . .
C12 C13 C14 119.0(4) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
N2 C14 C13 122.2(4) 6_554 .
N2 C14 H14 118.9 6_554 .
C13 C14 H14 118.9 . .
N2 C15 C16 123.7(4) 6_554 .
N2 C15 H15 118.2 6_554 .
C16 C15 H15 118.2 . .
C12 C16 C15 119.5(4) . .
C12 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C22 C17 C18 121.0(5) . .
C22 C17 O1 122.1(5) . .
C18 C17 O1 116.8(5) . .
C17 C18 C19 119.4(5) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C18 C19 C20 119.5(5) . .
C18 C19 C28 120.5(5) . .
C20 C19 C28 120.0(5) . .
C19 C20 C21 120.8(5) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 118.7(5) . .
C22 C21 C23 120.0(5) . .
C20 C21 C23 121.3(5) . .
C17 C22 C21 120.5(5) . .
C17 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C24 C23 C27 116.7(6) . .
C24 C23 C21 120.8(6) . .
C27 C23 C21 122.4(6) . .
C25 C24 C23 119.6(6) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 N3 124.5(6) . .
C24 C25 H25 117.8 . .
N3 C25 H25 117.8 . .
N3 C26 C27 125.7(6) . .
N3 C26 H26 117.2 . .
C27 C26 H26 117.2 . .
C26 C27 C23 119.2(6) . .
C26 C27 H27 120.4 . .
C23 C27 H27 120.4 . .
C29 C28 C32 115.8(5) . .
C29 C28 C19 121.0(5) . .
C32 C28 C19 123.1(6) . .
C28 C29 C30 118.1(6) . .
C28 C29 H29 120.9 . .
C30 C29 H29 120.9 . .
N4 C30 C29 125.5(6) . .
N4 C30 H30 117.2 . .
C29 C30 H30 117.2 . .
N4 C31 C32 122.5(7) . .
N4 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C31 C32 C28 121.0(6) . .
C31 C32 H32 119.5 . .
C28 C32 H32 119.5 . .
C34 C33 C38 118.5(4) . .
C34 C33 C45 119.0(5) . .
C38 C33 C45 122.4(5) . .
C35 C34 C33 120.5(5) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C36 C35 C34 119.4(5) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
C35 C36 O2 115.1(5) . .
C35 C36 C37 120.6(5) . .
O2 C36 C37 124.3(5) . .
C38 C37 C36 119.9(5) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C33 120.9(5) . .
C37 C38 H38 119.5 . .
C33 C38 H38 119.5 . .
C40 C39 C44 119.3(5) . .
C40 C39 O2 120.1(6) . .
C44 C39 O2 120.6(6) . .
C39 C40 C41 121.8(6) . .
C39 C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C40 C41 C42 120.0(6) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C46 120.5(7) . .
C43 C42 C41 118.1(5) . .
C46 C42 C41 121.3(7) . .
C42 C43 C44 120.0(6) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C39 C44 C43 120.7(6) . .
C39 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
O4 C45 O3 124.6(5) . .
O4 C45 C33 120.5(5) . .
O3 C45 C33 114.9(5) . .
O4 C45 Zn1 75.2(3) . .
O3 C45 Zn1 49.4(2) . .
C33 C45 Zn1 164.3(4) . .
O6 C46 O5 114.7(6) . 6_764
O6 C46 C42 124.1(8) . .
O5 C46 C42 121.1(8) 6_764 .
O6 C46 Zn1 66.5(3) . 6_764
O5 C46 Zn1 48.8(3) 6_764 6_764
C42 C46 Zn1 167.8(6) . 6_764
O3 Zn1 O5 103.01(19) . .
O3 Zn1 N1 102.30(14) . .
O5 Zn1 N1 101.51(17) . .
O3 Zn1 N2 101.33(13) . .
O5 Zn1 N2 142.6(2) . .
N1 Zn1 N2 100.49(14) . .
O3 Zn1 O6 154.97(13) . 5_465
O5 Zn1 O6 55.59(18) . 5_465
N1 Zn1 O6 95.38(14) . 5_465
N2 Zn1 O6 92.59(14) . 5_465
O3 Zn1 C45 28.81(14) . .
O5 Zn1 C45 96.54(17) . .
N1 Zn1 C45 130.99(18) . .
N2 Zn1 C45 91.33(14) . .
O6 Zn1 C45 131.71(16) 5_465 .
O3 Zn1 C46 129.2(2) . 5_465
O5 Zn1 C46 28.1(2) . 5_465
N1 Zn1 C46 101.88(17) . 5_465
N2 Zn1 C46 117.2(2) . 5_465
O6 Zn1 C46 27.7(2) 5_465 5_465
C45 Zn1 C46 114.5(2) . 5_465
C5 N1 C1 117.6(4) . .
C5 N1 Zn1 123.4(3) . .
C1 N1 Zn1 118.8(3) . .
C14 N2 C15 117.6(4) 5 5
C14 N2 Zn1 121.8(3) 5 .
C15 N2 Zn1 120.1(3) 5 .
C26 N3 C25 114.3(6) . .
C31 N4 C30 116.9(6) . .
C8 O1 C17 113.6(4) . .
C36 O2 C39 116.6(4) . .
C45 O3 Zn1 101.8(3) . .
C46 O5 Zn1 103.1(5) 5_465 .
C46 O6 Zn1 85.8(5) . 6_764
H1WD O1W H1WA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.334(5) .
C1 C2 1.397(5) .
C1 H1 0.9300 .
C2 C3 1.367(5) .
C2 H2 0.9300 .
C3 C4 1.383(5) .
C3 C6 1.489(6) .
C4 C5 1.380(5) .
C4 H4 0.9300 .
C5 N1 1.321(5) .
C5 H5 0.9300 .
C6 C7 1.406(6) .
C6 C11 1.377(6) .
C7 C8 1.388(6) .
C7 H7 0.9300 .
C8 C9 1.356(6) .
C8 O1 1.402(5) .
C9 C10 1.394(6) .
C9 H9 0.9300 .
C10 C11 1.395(5) .
C10 C12 1.492(5) .
C11 H11 0.9300 .
C12 C16 1.386(5) .
C12 C13 1.368(5) .
C13 C14 1.404(6) .
C13 H13 0.9300 .
C14 N2 1.345(5) 6_554
C14 H14 0.9300 .
C15 N2 1.318(5) 6_554
C15 C16 1.370(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.369(6) .
C17 C18 1.384(6) .
C17 O1 1.385(5) .
C18 C19 1.378(6) .
C18 H18 0.9300 .
C19 C20 1.396(6) .
C19 C28 1.482(6) .
C20 C21 1.389(6) .
C20 H20 0.9300 .
C21 C22 1.383(6) .
C21 C23 1.492(7) .
C22 H22 0.9300 .
C23 C24 1.381(7) .
C23 C27 1.366(7) .
C24 C25 1.392(7) .
C24 H24 0.9300 .
C25 N3 1.348(6) .
C25 H25 0.9300 .
C26 N3 1.306(6) .
C26 C27 1.409(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.374(6) .
C28 C32 1.396(6) .
C29 C30 1.385(6) .
C29 H29 0.9300 .
C30 N4 1.308(7) .
C30 H30 0.9300 .
C31 N4 1.304(7) .
C31 C32 1.374(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.403(5) .
C33 C38 1.355(6) .
C33 C45 1.488(6) .
C34 C35 1.371(6) .
C34 H34 0.9300 .
C35 C36 1.378(6) .
C35 H35 0.9300 .
C36 O2 1.381(5) .
C36 C37 1.352(6) .
C37 C38 1.389(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.360(7) .
C39 C44 1.356(6) .
C39 O2 1.402(5) .
C40 C41 1.355(6) .
C40 H40 0.9300 .
C41 C42 1.385(7) .
C41 H41 0.9300 .
C42 C43 1.399(7) .
C42 C46 1.416(7) .
C43 C44 1.375(6) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 O4 1.252(5) .
C45 O3 1.263(5) .
C45 Zn1 2.566(5) .
C46 O6 1.213(8) .
C46 O5 1.259(9) 6_764
C46 Zn1 2.604(6) 6_764
Zn1 O3 1.990(3) .
Zn1 O5 2.012(5) .
Zn1 N1 2.056(3) .
Zn1 N2 2.047(3) .
Zn1 O6 2.394(4) 5_465
Zn1 C46 2.604(6) 5_465
N2 C14 1.345(5) 5
N2 C15 1.318(5) 5
O5 C46 1.259(9) 5_465
O6 Zn1 2.394(4) 6_764
O1W H1WD 0.8499 .
O1W H1WA 0.8500 .
