#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:54:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179735 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003192.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_7003192
loop_
_publ_author_name
'Jarenmark, Martin'
'Kappen, Sascha'
'Haukka, Matti'
'Nordlander, Ebbe'
_publ_section_title
;
 Symmetrical and unsymmetrical dizinc complexes as models for the
 active sites of hydrolytic enzymes
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              993
_journal_page_last               996
_journal_paper_doi               10.1039/b713664a
_journal_year                    2008
_chemical_formula_moiety         'C56 H66 N8 O10 Zn4, 2(F6 P)'
_chemical_formula_sum            'C56 H66 F12 N8 O10 P2 Zn4'
_chemical_formula_weight         1562.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.187(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5983(2)
_cell_length_b                   19.4790(3)
_cell_length_c                   12.5532(4)
_cell_measurement_reflns_used    53314
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.47
_cell_volume                     3056.38(12)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53314
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+4.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                6188
_reflns_number_total             6951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713664a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.52792(2) -0.020950(13) 0.19526(2) 0.02108(8) Uani 1 1 d . . .
Zn2 Zn 0.34452(2) -0.121962(13) -0.12111(2) 0.02138(8) Uani 1 1 d . . .
O1 O 0.46610(13) -0.07293(9) 0.06062(13) 0.0252(3) Uani 1 1 d . . .
O2 O 0.66244(12) 0.03091(8) 0.19945(13) 0.0223(3) Uani 1 1 d . . .
O3 O 0.42185(14) 0.05467(9) 0.17157(15) 0.0299(4) Uani 1 1 d . . .
O4 O 0.52252(14) 0.14924(9) 0.19376(14) 0.0291(4) Uani 1 1 d . . .
O5 O 0.41709(14) -0.17759(9) 0.00678(13) 0.0286(4) Uani 1 1 d . . .
N1 N 0.47565(16) -0.05506(11) 0.33971(16) 0.0246(4) Uani 1 1 d . . .
N2 N 0.61222(16) -0.11793(10) 0.22285(15) 0.0217(4) Uani 1 1 d . . .
N3 N 0.77901(16) 0.17339(10) 0.21934(16) 0.0234(4) Uani 1 1 d . . .
N4 N 0.78556(16) 0.09343(11) 0.03970(15) 0.0248(4) Uani 1 1 d . . .
C1 C 0.3939(2) -0.02791(14) 0.3856(2) 0.0294(5) Uani 1 1 d . . .
H1 H 0.3507 0.0065 0.3481 0.035 Uiso 1 1 calc R . .
C2 C 0.3710(2) -0.04860(15) 0.4856(2) 0.0336(6) Uani 1 1 d . . .
H2 H 0.3124 -0.0293 0.5161 0.040 Uiso 1 1 calc R . .
C3 C 0.4351(2) -0.09799(17) 0.5402(2) 0.0370(6) Uani 1 1 d . . .
H3 H 0.4225 -0.1118 0.6101 0.044 Uiso 1 1 calc R . .
C4 C 0.5175(2) -0.12733(14) 0.4931(2) 0.0311(5) Uani 1 1 d . . .
H4 H 0.5607 -0.1624 0.5289 0.037 Uiso 1 1 calc R . .
C5 C 0.53584(19) -0.10435(13) 0.39200(18) 0.0250(5) Uani 1 1 d . . .
C6 C 0.62835(19) -0.13176(12) 0.33897(18) 0.0239(5) Uani 1 1 d . . .
H6A H 0.6956 -0.1098 0.3714 0.029 Uiso 1 1 calc R . .
H6B H 0.6349 -0.1819 0.3513 0.029 Uiso 1 1 calc R . .
C7 C 0.54041(19) -0.16913(12) 0.16486(19) 0.0243(5) Uani 1 1 d . . .
H7A H 0.4947 -0.1897 0.2150 0.029 Uiso 1 1 calc R . .
H7B H 0.5838 -0.2063 0.1383 0.029 Uiso 1 1 calc R . .
C8 C 0.46981(19) -0.13737(13) 0.07057(18) 0.0241(5) Uani 1 1 d . . .
C9 C 0.71406(19) -0.11305(12) 0.17498(19) 0.0244(5) Uani 1 1 d . . .
H9A H 0.6979 -0.1001 0.0984 0.029 Uiso 1 1 calc R . .
H9B H 0.7489 -0.1587 0.1783 0.029 Uiso 1 1 calc R . .
C10 C 0.79021(18) -0.06151(12) 0.23106(18) 0.0223(4) Uani 1 1 d . . .
C11 C 0.89186(19) -0.08290(13) 0.27626(18) 0.0244(5) Uani 1 1 d . . .
H11 H 0.9102 -0.1301 0.2723 0.029 Uiso 1 1 calc R . .
C12 C 0.96706(18) -0.03733(14) 0.32686(18) 0.0255(5) Uani 1 1 d . . .
C13 C 1.0765(2) -0.06155(14) 0.3749(2) 0.0309(5) Uani 1 1 d . . .
H13A H 1.1129 -0.0246 0.4182 0.046 Uiso 1 1 calc R . .
H13B H 1.1185 -0.0741 0.3173 0.046 Uiso 1 1 calc R . .
H13C H 1.0690 -0.1016 0.4206 0.046 Uiso 1 1 calc R . .
C14 C 0.93736(19) 0.03099(13) 0.33362(18) 0.0250(5) Uani 1 1 d . . .
H14 H 0.9879 0.0629 0.3672 0.030 Uiso 1 1 calc R . .
C15 C 0.83535(18) 0.05435(12) 0.29253(17) 0.0224(4) Uani 1 1 d . . .
C16 C 0.76122(18) 0.00800(12) 0.23989(17) 0.0218(4) Uani 1 1 d . . .
C17 C 0.8040(2) 0.12718(12) 0.31505(19) 0.0248(5) Uani 1 1 d . . .
H17A H 0.7404 0.1257 0.3540 0.030 Uiso 1 1 calc R . .
H17B H 0.8629 0.1482 0.3638 0.030 Uiso 1 1 calc R . .
C18 C 0.7434(2) 0.24255(13) 0.2579(2) 0.0302(5) Uani 1 1 d . . .
H18 H 0.6841 0.2334 0.3021 0.036 Uiso 1 1 calc R . .
C19 C 0.8300(3) 0.28094(15) 0.3293(3) 0.0430(7) Uani 1 1 d . . .
H19A H 0.8548 0.2528 0.3922 0.064 Uiso 1 1 calc R . .
H19B H 0.8009 0.3243 0.3528 0.064 Uiso 1 1 calc R . .
H19C H 0.8901 0.2905 0.2890 0.064 Uiso 1 1 calc R . .
C20 C 0.6973(2) 0.28716(14) 0.1645(2) 0.0376(6) Uani 1 1 d . . .
H20A H 0.7524 0.2960 0.1176 0.056 Uiso 1 1 calc R . .
H20B H 0.6731 0.3308 0.1918 0.056 Uiso 1 1 calc R . .
H20C H 0.6366 0.2635 0.1237 0.056 Uiso 1 1 calc R . .
C21 C 0.8746(2) 0.17908(13) 0.1617(2) 0.0293(5) Uani 1 1 d . . .
H21A H 0.9397 0.1737 0.2139 0.035 Uiso 1 1 calc R . .
H21B H 0.8763 0.2255 0.1300 0.035 Uiso 1 1 calc R . .
C22 C 0.8763(2) 0.12656(13) 0.0741(2) 0.0279(5) Uani 1 1 d . . .
C23 C 0.9696(2) 0.11632(16) 0.0270(2) 0.0374(6) Uani 1 1 d . . .
H23 H 1.0335 0.1403 0.0522 0.045 Uiso 1 1 calc R . .
C24 C 0.9670(2) 0.07055(18) -0.0568(2) 0.0443(7) Uani 1 1 d . . .
H24 H 1.0290 0.0633 -0.0912 0.053 Uiso 1 1 calc R . .
C25 C 0.8733(3) 0.03492(17) -0.0910(2) 0.0405(7) Uani 1 1 d . . .
H25 H 0.8708 0.0028 -0.1481 0.049 Uiso 1 1 calc R . .
C26 C 0.7842(2) 0.04712(14) -0.0404(2) 0.0309(5) Uani 1 1 d . . .
H26 H 0.7203 0.0223 -0.0625 0.037 Uiso 1 1 calc R . .
C27 C 0.4339(2) 0.11858(13) 0.1817(2) 0.0275(5) Uani 1 1 d . . .
C28 C 0.3331(2) 0.16035(16) 0.1781(3) 0.0516(9) Uani 1 1 d . . .
H28A H 0.3389 0.1916 0.2397 0.077 Uiso 1 1 calc R . .
H28B H 0.2719 0.1296 0.1809 0.077 Uiso 1 1 calc R . .
H28C H 0.3228 0.1870 0.1114 0.077 Uiso 1 1 calc R . .
P1 P 0.14639(6) 0.20256(4) 0.44130(7) 0.04103(19) Uani 1 1 d . . .
F1 F 0.18255(17) 0.12460(9) 0.46504(17) 0.0550(5) Uani 1 1 d . . .
F2 F 0.26676(14) 0.22069(10) 0.42447(19) 0.0564(5) Uani 1 1 d . . .
F3 F 0.11865(18) 0.18395(16) 0.31755(18) 0.0772(7) Uani 1 1 d . . .
F4 F 0.02697(15) 0.18412(11) 0.46027(18) 0.0590(6) Uani 1 1 d . . .
F5 F 0.17300(16) 0.22052(11) 0.56596(18) 0.0571(5) Uani 1 1 d . . .
F6 F 0.11177(17) 0.28017(11) 0.4157(2) 0.0731(7) 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
O2 Zn1 O3 100.63(7) . . yes
O2 Zn1 O1 121.01(7) . . ?
O3 Zn1 O1 93.67(7) . . yes
O2 Zn1 N1 119.90(7) . . ?
O3 Zn1 N1 94.92(8) . . ?
O1 Zn1 N1 115.31(7) . . ?
O2 Zn1 N2 92.28(7) . . ?
O3 Zn1 N2 167.07(8) . . ?
O1 Zn1 N2 80.15(7) . . ?
N1 Zn1 N2 77.78(8) . . yes
O2 Zn2 O5 146.06(7) 3_655 . ?
O2 Zn2 O4 89.96(7) 3_655 3_655 yes
O5 Zn2 O4 84.47(7) . 3_655 ?
O2 Zn2 N4 90.88(7) 3_655 3_655 ?
O5 Zn2 N4 93.27(7) . 3_655 ?
O4 Zn2 N4 177.04(7) 3_655 3_655 ?
O2 Zn2 N3 98.50(7) 3_655 3_655 ?
O5 Zn2 N3 115.42(7) . 3_655 ?
O4 Zn2 N3 101.44(7) 3_655 3_655 ?
N4 Zn2 N3 81.24(8) 3_655 3_655 yes
C8 O1 Zn1 113.97(14) . . ?
C16 O2 Zn1 125.92(14) . . ?
C16 O2 Zn2 116.81(14) . 3_655 ?
Zn1 O2 Zn2 116.86(8) . 3_655 yes
C27 O3 Zn1 130.41(16) . . ?
C27 O4 Zn2 125.39(16) . 3_655 ?
C8 O5 Zn2 108.60(15) . . ?
C5 N1 C1 119.1(2) . . ?
C5 N1 Zn1 115.27(16) . . ?
C1 N1 Zn1 125.45(17) . . ?
C6 N2 C7 111.41(18) . . ?
C6 N2 C9 113.14(18) . . ?
C7 N2 C9 110.53(18) . . ?
C6 N2 Zn1 108.74(14) . . ?
C7 N2 Zn1 104.57(13) . . ?
C9 N2 Zn1 108.02(14) . . ?
C21 N3 C17 109.48(18) . . ?
C21 N3 C18 112.29(19) . . ?
C17 N3 C18 108.50(18) . . ?
C21 N3 Zn2 109.50(14) . 3_655 ?
C17 N3 Zn2 104.34(14) . 3_655 ?
C18 N3 Zn2 112.39(14) . 3_655 ?
C22 N4 C26 119.6(2) . . ?
C22 N4 Zn2 113.61(17) . 3_655 ?
C26 N4 Zn2 126.76(18) . 3_655 ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 117.2(2) . . ?
C4 C5 C6 120.9(2) . . ?
N2 C6 C5 110.69(19) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 111.83(19) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
O5 C8 O1 123.4(2) . . ?
O5 C8 C7 117.1(2) . . ?
O1 C8 C7 119.5(2) . . ?
N2 C9 C10 112.73(18) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C16 119.2(2) . . ?
C11 C10 C9 119.4(2) . . ?
C16 C10 C9 121.5(2) . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C14 C12 C11 117.8(2) . . ?
C14 C12 C13 121.0(2) . . ?
C11 C12 C13 121.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 122.1(2) . . ?
C12 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 C17 119.1(2) . . ?
C16 C15 C17 121.2(2) . . ?
O2 C16 C15 119.3(2) . . ?
O2 C16 C10 121.3(2) . . ?
C15 C16 C10 119.4(2) . . ?
N3 C17 C15 116.54(19) . . ?
N3 C17 H17A 108.2 . . ?
C15 C17 H17A 108.2 . . ?
N3 C17 H17B 108.2 . . ?
C15 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C20 C18 N3 111.2(2) . . ?
C20 C18 C19 110.6(2) . . ?
N3 C18 C19 113.9(2) . . ?
C20 C18 H18 106.9 . . ?
N3 C18 H18 106.9 . . ?
C19 C18 H18 106.9 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 113.1(2) . . ?
N3 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N3 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 C23 121.7(3) . . ?
N4 C22 C21 118.4(2) . . ?
C23 C22 C21 119.8(2) . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N4 C26 C25 121.6(3) . . ?
N4 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O3 C27 O4 125.1(2) . . ?
O3 C27 C28 116.2(2) . . ?
O4 C27 C28 118.7(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3 P1 F4 89.91(13) . . ?
F3 P1 F6 89.89(16) . . ?
F4 P1 F6 90.25(12) . . ?
F3 P1 F2 91.00(13) . . ?
F4 P1 F2 178.98(12) . . ?
F6 P1 F2 90.23(11) . . ?
F3 P1 F5 179.21(14) . . ?
F4 P1 F5 89.39(12) . . ?
F6 P1 F5 90.48(14) . . ?
F2 P1 F5 89.70(12) . . ?
F3 P1 F1 89.32(14) . . ?
F4 P1 F1 90.59(12) . . ?
F6 P1 F1 178.85(14) . . ?
F2 P1 F1 88.94(11) . . ?
F5 P1 F1 90.31(11) . . ?
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 O2 1.9680(16) . yes
Zn1 O3 1.9860(17) . yes
Zn1 O1 2.0394(17) . yes
Zn1 N1 2.112(2) . yes
Zn1 N2 2.1736(19) . yes
Zn2 O2 2.0246(16) 3_655 yes
Zn2 O5 2.0543(17) . yes
Zn2 O4 2.0741(17) 3_655 yes
Zn2 N4 2.111(2) 3_655 yes
Zn2 N3 2.1132(19) 3_655 yes
O1 C8 1.262(3) . yes
O2 C16 1.359(3) . ?
O2 Zn2 2.0246(16) 3_655 ?
O3 C27 1.259(3) . ?
O4 C27 1.259(3) . ?
O4 Zn2 2.0741(17) 3_655 ?
O5 C8 1.250(3) . yes
N1 C5 1.343(3) . ?
N1 C1 1.350(3) . ?
N2 C6 1.471(3) . ?
N2 C7 1.476(3) . ?
N2 C9 1.486(3) . ?
N3 C21 1.484(3) . ?
N3 C17 1.503(3) . ?
N3 C18 1.518(3) . ?
N3 Zn2 2.1132(19) 3_655 ?
N4 C22 1.336(3) . ?
N4 C26 1.350(3) . ?
N4 Zn2 2.112(2) 3_655 ?
C1 C2 1.383(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.510(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.502(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.398(3) . ?
C10 C16 1.410(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C14 1.388(4) . ?
C12 C13 1.509(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(3) . ?
C15 C17 1.509(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.515(4) . ?
C18 C19 1.520(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.395(4) . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.503(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P1 F3 1.591(2) . ?
P1 F4 1.593(2) . ?
P1 F6 1.595(2) . ?
P1 F2 1.5966(19) . ?
P1 F5 1.598(2) . ?
P1 F1 1.603(2) . ?
