#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200961.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_7200961
loop_
_publ_author_name
'Phuengphai, Pongthipun'
'Youngme, Sujittra'
'Kongsaeree, Palangpon'
'Pakawatchai, Chaveng'
'Chaichit, Narongsak'
'Teat, Simon J.'
'Gamez, Patrick'
'Reedijk, Jan'
_publ_section_title
;
 Drastic steric effects from, respectively, a hydrogen, a methyl and an
 ethyl group on the coordination network of a
 zinc(II)--4,4′-bipyridine--carboxylato ternary system
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1723
_journal_paper_doi               10.1039/b901607d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C38 H40 N6 O10 Zn3, 2(F6 P),O2'
_chemical_formula_sum            'C38 H44 F12 N6 O12 P2 Zn3'
_chemical_formula_weight         1262.84
_chemical_name_common
;
Polymeric tetra-mu-acetato-diaqua-tris(4,4-
bipyridyl)trizinc(ii) bis(hexafluorophosphate)monohydrate
;
_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                101.558(2)
_cell_angle_beta                 116.757(2)
_cell_angle_gamma                95.574(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6952(7)
_cell_length_b                   11.4831(7)
_cell_length_c                   11.7638(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.02
_cell_volume                     1234.58(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9242
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0648
_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)+(0.1330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                4825
_reflns_number_total             6707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901607d.txt
_cod_data_source_block           CCDC_699371
_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        1234.58(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200961
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
Zn1 Zn 0.65431(4) 0.55301(3) 0.87295(4) 0.03275(15) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.5000 0.5000 0.02814(15) Uani 1 2 d S . .
O1 O 0.8255(3) 0.5564(2) 0.8456(3) 0.0405(6) Uani 1 1 d . . .
O2 O 0.7190(3) 0.5340(3) 0.6272(3) 0.0399(6) Uani 1 1 d . . .
O3 O 0.4694(3) 0.5135(2) 0.6712(3) 0.0352(5) Uani 1 1 d . . .
O4 O 0.4279(3) 0.5245(2) 0.8373(3) 0.0382(6) Uani 1 1 d . . .
O5 O 0.7382(3) 0.5847(3) 1.0747(3) 0.0427(6) Uani 1 1 d D . .
H5A H 0.784(6) 0.642(5) 1.148(4) 0.09(2) Uiso 1 1 d D . .
H5B H 0.677(5) 0.548(5) 1.091(5) 0.066(17) Uiso 1 1 d D . .
N1 N 0.6643(4) 0.7451(3) 0.8867(3) 0.0369(7) Uani 1 1 d . . .
C1 C 0.5585(5) 0.7971(4) 0.8903(5) 0.0457(9) Uani 1 1 d . . .
H1 H 0.4867 0.7519 0.8974 0.055 Uiso 1 1 calc R . .
C2 C 0.5525(5) 0.9165(3) 0.8837(5) 0.0456(9) Uani 1 1 d . . .
H2 H 0.4757 0.9482 0.8836 0.055 Uiso 1 1 calc R . .
C3 C 0.6599(4) 0.9882(3) 0.8774(4) 0.0363(8) Uani 1 1 d . . .
C4 C 0.7696(5) 0.9334(4) 0.8746(5) 0.0475(10) Uani 1 1 d . . .
H4 H 0.8437 0.9770 0.8691 0.057 Uiso 1 1 calc R . .
C5 C 0.7679(5) 0.8136(4) 0.8799(5) 0.0480(10) Uani 1 1 d . . .
H5 H 0.8427 0.7792 0.8787 0.058 Uiso 1 1 calc R . .
C6 C 0.5275(5) 1.1550(4) 0.8267(5) 0.0526(11) Uani 1 1 d . . .
H6 H 0.4416 1.1012 0.7977 0.063 Uiso 1 1 calc R . .
C7 C 0.6559(4) 1.1157(3) 0.8718(4) 0.0365(8) Uani 1 1 d . . .
C8 C 0.7796(5) 1.2013(4) 0.9146(5) 0.0537(11) Uani 1 1 d . . .
H8 H 0.8680 1.1792 0.9465 0.064 Uiso 1 1 calc R . .
N3 N 0.5075(4) 0.6932(3) 0.5174(3) 0.0345(6) Uani 1 1 d U . .
C11 C 0.3953(5) 0.7427(4) 0.5069(6) 0.0530(11) Uani 1 1 d U . .
H11 H 0.3178 0.6949 0.5036 0.064 Uiso 1 1 calc R . .
C12 C 0.3891(5) 0.8611(4) 0.5007(6) 0.0514(10) Uani 1 1 d U . .
H12 H 0.3088 0.8907 0.4936 0.062 Uiso 1 1 calc R . .
C13 C 0.5021(4) 0.9364(3) 0.5048(4) 0.0333(7) Uani 1 1 d U . .
C14 C 0.6195(4) 0.8852(4) 0.5189(5) 0.0458(9) Uani 1 1 d U . .
H14 H 0.6988 0.9312 0.5232 0.055 Uiso 1 1 calc R . .
C15 C 0.6186(4) 0.7672(4) 0.5264(5) 0.0444(9) Uani 1 1 d U . .
H15 H 0.6999 0.7368 0.5385 0.053 Uiso 1 1 calc R . .
C9 C 0.7711(5) 1.3203(4) 0.9097(5) 0.0529(11) Uani 1 1 d . . .
H9A H 0.8554 1.3762 0.9389 0.064 Uiso 1 1 calc R . .
N2 N 0.6482(4) 1.3585(3) 0.8654(3) 0.0389(7) Uani 1 1 d . . .
C10 C 0.5294(5) 1.2764(4) 0.8255(5) 0.0513(11) Uani 1 1 d . . .
H10A H 0.4427 1.3015 0.7951 0.062 Uiso 1 1 calc R . .
C16 C 0.8233(4) 0.5342(3) 0.7354(4) 0.0357(7) Uani 1 1 d . . .
C17 C 0.9580(5) 0.5065(7) 0.7350(5) 0.0700(16) Uani 1 1 d . . .
H17A H 1.0199 0.5808 0.7501 0.105 Uiso 1 1 calc R . .
H17B H 0.9336 0.4526 0.6509 0.105 Uiso 1 1 calc R . .
H17C H 1.0062 0.4685 0.8039 0.105 Uiso 1 1 calc R . .
C18 C 0.3803(4) 0.5097(3) 0.7147(4) 0.0335(7) Uani 1 1 d . . .
C19 C 0.2232(4) 0.4900(5) 0.6236(5) 0.0517(11) Uani 1 1 d . . .
H19A H 0.1710 0.4469 0.6564 0.078 Uiso 1 1 calc R . .
H19B H 0.2005 0.4433 0.5368 0.078 Uiso 1 1 calc R . .
H19C H 0.1970 0.5673 0.6192 0.078 Uiso 1 1 calc R . .
P1 P 0.91405(15) 0.13517(15) 0.31417(16) 0.0639(4) Uani 1 1 d U . .
F1A F 1.0268(10) 0.2322(11) 0.3146(15) 0.116(3) Uani 0.50 1 d PU A 1
F2A F 0.7993(12) 0.0444(11) 0.3212(14) 0.115(3) Uani 0.50 1 d PU A 1
F3A F 0.7894(17) 0.1727(15) 0.1991(11) 0.107(4) Uani 0.50 1 d PU A 1
F4A F 1.0404(14) 0.0999(12) 0.4283(10) 0.105(3) Uani 0.50 1 d PU A 1
F5A F 0.9189(14) 0.0359(12) 0.2112(11) 0.131(3) Uani 0.50 1 d PU A 1
F6A F 0.9043(14) 0.2358(12) 0.4241(12) 0.132(3) Uani 0.50 1 d PU A 1
F1B F 0.9881(13) 0.1573(15) 0.2266(14) 0.132(3) Uani 0.50 1 d PU A 2
F2B F 0.8460(15) 0.0925(15) 0.3932(13) 0.136(4) Uani 0.50 1 d PU A 2
F3B F 0.8014(19) 0.2112(14) 0.2547(16) 0.131(5) Uani 0.50 1 d PU A 2
F4B F 1.0244(13) 0.0483(12) 0.3635(14) 0.121(4) Uani 0.50 1 d PU A 2
F5B F 0.8045(12) 0.0179(10) 0.1966(11) 0.128(3) Uani 0.50 1 d PU A 2
F6B F 1.0138(16) 0.2430(12) 0.4235(15) 0.165(5) Uani 0.50 1 d PU A 2
O1WA O 0.0766(15) 0.2094(14) 0.7187(19) 0.118(6) Uani 0.50 1 d P B 1
O1WB O 0.1534(13) 0.2104(13) 0.7201(16) 0.092(4) Uani 0.50 1 d P C 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'
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'
H H 0.0000 0.0000 '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 Zn1 O5 104.03(12) . . ?
O1 Zn1 N1 91.85(12) . . ?
O5 Zn1 N1 92.00(12) . . ?
O1 Zn1 N2 88.18(12) . 1_545 ?
O5 Zn1 N2 86.35(12) . 1_545 ?
N1 Zn1 N2 178.31(13) . 1_545 ?
O1 Zn1 O3 104.78(10) . . ?
O5 Zn1 O3 151.17(11) . . ?
N1 Zn1 O3 88.14(11) . . ?
N2 Zn1 O3 93.49(11) 1_545 . ?
O1 Zn1 O4 162.64(11) . . ?
O5 Zn1 O4 92.85(11) . . ?
N1 Zn1 O4 91.61(11) . . ?
N2 Zn1 O4 88.86(11) 1_545 . ?
O3 Zn1 O4 58.34(9) . . ?
O1 Zn1 C18 133.96(11) . . ?
O5 Zn1 C18 121.93(12) . . ?
N1 Zn1 C18 89.37(12) . . ?
N2 Zn1 C18 91.83(12) 1_545 . ?
O3 Zn1 C18 29.25(10) . . ?
O4 Zn1 C18 29.10(10) . . ?
O2 Zn2 O2 180.0 2_666 . ?
O2 Zn2 O3 87.75(10) 2_666 2_666 ?
O2 Zn2 O3 92.25(10) . 2_666 ?
O2 Zn2 O3 92.25(10) 2_666 . ?
O2 Zn2 O3 87.75(10) . . ?
O3 Zn2 O3 180.000(1) 2_666 . ?
O2 Zn2 N3 88.75(12) 2_666 . ?
O2 Zn2 N3 91.25(12) . . ?
O3 Zn2 N3 88.25(11) 2_666 . ?
O3 Zn2 N3 91.75(11) . . ?
O2 Zn2 N3 91.25(12) 2_666 2_666 ?
O2 Zn2 N3 88.75(12) . 2_666 ?
O3 Zn2 N3 91.75(11) 2_666 2_666 ?
O3 Zn2 N3 88.25(11) . 2_666 ?
N3 Zn2 N3 180.0 . 2_666 ?
C16 O1 Zn1 125.8(3) . . ?
C16 O2 Zn2 150.8(2) . . ?
C18 O3 Zn2 146.6(3) . . ?
C18 O3 Zn1 92.1(2) . . ?
Zn2 O3 Zn1 121.27(11) . . ?
C18 O4 Zn1 91.2(2) . . ?
Zn1 O5 H5A 142(5) . . ?
Zn1 O5 H5B 109(4) . . ?
H5A O5 H5B 98(5) . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Zn1 121.8(3) . . ?
C1 N1 Zn1 120.6(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 116.4(3) . . ?
C2 C3 C7 121.3(4) . . ?
C4 C3 C7 122.3(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C10 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C10 C6 H6 120.5 . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 C3 121.7(4) . . ?
C6 C7 C3 121.0(4) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C15 N3 C11 116.0(3) . . ?
C15 N3 Zn2 121.9(2) . . ?
C11 N3 Zn2 121.8(3) . . ?
N3 C11 C12 123.4(4) . . ?
N3 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 115.6(3) . . ?
C12 C13 C13 122.1(4) . 2_676 ?
C14 C13 C13 122.2(4) . 2_676 ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N3 C15 C14 123.9(4) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N2 C9 C8 123.4(4) . . ?
N2 C9 H9A 118.3 . . ?
C8 C9 H9A 118.3 . . ?
C10 N2 C9 116.8(3) . . ?
C10 N2 Zn1 124.2(3) . 1_565 ?
C9 N2 Zn1 118.9(3) . 1_565 ?
N2 C10 C6 123.8(4) . . ?
N2 C10 H10A 118.1 . . ?
C6 C10 H10A 118.1 . . ?
O1 C16 O2 125.5(3) . . ?
O1 C16 C17 116.5(4) . . ?
O2 C16 C17 118.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 O3 118.3(3) . . ?
O4 C18 C19 120.6(3) . . ?
O3 C18 C19 121.0(3) . . ?
O4 C18 Zn1 59.71(19) . . ?
O3 C18 Zn1 58.66(19) . . ?
C19 C18 Zn1 177.7(3) . . ?
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 . . ?
F6B P1 F5A 137.7(9) . . ?
F6B P1 F2B 94.5(10) . . ?
F5A P1 F2B 115.8(8) . . ?
F6B P1 F3B 91.7(8) . . ?
F5A P1 F3B 113.6(8) . . ?
F2B P1 F3B 93.7(10) . . ?
F6B P1 F1A 51.9(7) . . ?
F5A P1 F1A 93.8(7) . . ?
F2B P1 F1A 146.4(8) . . ?
F3B P1 F1A 88.1(9) . . ?
F6B P1 F2A 124.5(10) . . ?
F5A P1 F2A 90.3(7) . . ?
F2B P1 F2A 30.0(5) . . ?
F3B P1 F2A 90.2(9) . . ?
F1A P1 F2A 175.9(8) . . ?
F6B P1 F4A 67.6(8) . . ?
F5A P1 F4A 90.7(7) . . ?
F2B P1 F4A 76.1(8) . . ?
F3B P1 F4A 155.6(7) . . ?
F1A P1 F4A 88.7(7) . . ?
F2A P1 F4A 91.3(7) . . ?
F6B P1 F3A 111.6(9) . . ?
F5A P1 F3A 89.3(7) . . ?
F2B P1 F3A 105.0(8) . . ?
F3B P1 F3A 24.3(7) . . ?
F1A P1 F3A 90.0(7) . . ?
F2A P1 F3A 89.9(8) . . ?
F4A P1 F3A 178.7(8) . . ?
F6B P1 F1B 91.5(9) . . ?
F5A P1 F1B 55.5(7) . . ?
F2B P1 F1B 170.7(8) . . ?
F3B P1 F1B 93.3(9) . . ?
F1A P1 F1B 40.1(6) . . ?
F2A P1 F1B 143.8(8) . . ?
F4A P1 F1B 99.7(7) . . ?
F3A P1 F1B 79.3(7) . . ?
F6B P1 F6A 44.4(7) . . ?
F5A P1 F6A 177.4(7) . . ?
F2B P1 F6A 61.6(7) . . ?
F3B P1 F6A 66.7(7) . . ?
F1A P1 F6A 88.8(7) . . ?
F2A P1 F6A 87.1(7) . . ?
F4A P1 F6A 89.0(6) . . ?
F3A P1 F6A 91.0(7) . . ?
F1B P1 F6A 127.1(8) . . ?
F6B P1 F4B 92.8(8) . . ?
F5A P1 F4B 61.6(7) . . ?
F2B P1 F4B 87.8(9) . . ?
F3B P1 F4B 175.1(7) . . ?
F1A P1 F4B 93.3(7) . . ?
F2A P1 F4B 88.8(7) . . ?
F4A P1 F4B 29.2(5) . . ?
F3A P1 F4B 150.9(7) . . ?
F1B P1 F4B 84.7(8) . . ?
F6A P1 F4B 118.0(7) . . ?
F6B P1 F5B 179.2(10) . . ?
F5A P1 F5B 43.0(5) . . ?
F2B P1 F5B 84.7(7) . . ?
F3B P1 F5B 88.2(7) . . ?
F1A P1 F5B 128.9(8) . . ?
F2A P1 F5B 54.7(6) . . ?
F4A P1 F5B 112.4(7) . . ?
F3A P1 F5B 68.4(7) . . ?
F1B P1 F5B 89.4(8) . . ?
F6A P1 F5B 134.9(7) . . ?
F4B P1 F5B 87.3(6) . . ?
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 O1 1.995(3) . ?
Zn1 O5 2.060(3) . ?
Zn1 N1 2.168(3) . ?
Zn1 N2 2.211(3) 1_545 ?
Zn1 O3 2.218(3) . ?
Zn1 O4 2.241(3) . ?
Zn1 C18 2.595(4) . ?
Zn2 O2 2.076(3) 2_666 ?
Zn2 O2 2.076(3) . ?
Zn2 O3 2.160(2) 2_666 ?
Zn2 O3 2.160(2) . ?
Zn2 N3 2.177(3) . ?
Zn2 N3 2.177(3) 2_666 ?
O1 C16 1.259(5) . ?
O2 C16 1.260(5) . ?
O3 C18 1.269(4) . ?
O4 C18 1.262(4) . ?
O5 H5A 0.87(2) . ?
O5 H5B 0.86(2) . ?
N1 C5 1.336(5) . ?
N1 C1 1.343(5) . ?
C1 C2 1.394(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 C7 1.483(5) . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.390(6) . ?
C6 C10 1.395(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(6) . ?
C8 C9 1.389(6) . ?
C8 H8 0.9300 . ?
N3 C15 1.341(5) . ?
N3 C11 1.344(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(5) . ?
C13 C13 1.491(6) 2_676 ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C9 N2 1.334(5) . ?
C9 H9A 0.9300 . ?
N2 C10 1.333(5) . ?
N2 Zn1 2.211(3) 1_565 ?
C10 H10A 0.9300 . ?
C16 C17 1.506(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.494(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P1 F6B 1.482(11) . ?
P1 F5A 1.512(10) . ?
P1 F2B 1.536(12) . ?
P1 F3B 1.547(15) . ?
P1 F1A 1.558(9) . ?
P1 F2A 1.574(10) . ?
P1 F4A 1.576(11) . ?
P1 F3A 1.587(14) . ?
P1 F1B 1.598(10) . ?
P1 F6A 1.601(10) . ?
P1 F4B 1.602(13) . ?
P1 F5B 1.608(9) . ?
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
O5 H5B O4 0.86(2) 1.90(2) 2.746(4) 169(5) 2_667
O5 H5A O1WA 0.87(2) 1.98(3) 2.807(15) 160(7) 2_667
O5 H5A O1WB 0.87(2) 1.88(3) 2.717(15) 164(6) 2_667
