#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:50:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179542 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501104.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_4501104
loop_
_publ_author_name
'Liu, Yu'
'Pan, Mei'
'Li, Kang'
'Yan, Cheng'
'Shen, Yong'
'Zhao, Cun-Yuan'
'Wang, Wei'
'Su, Cheng-Yong'
_publ_section_title
;
 Metal-Directed Assembly of Hexameric Ring, Dimeric Ring and 1D Chain from
 a Branched Tripodal Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4876
_journal_paper_doi               10.1021/cg200701j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C156 H236 B6 F24 N42 O64 Zn6'
_chemical_formula_weight         4636.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.31400(10)
_cell_length_b                   27.31400(10)
_cell_length_c                   27.31400(10)
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9526
_cell_measurement_theta_min      3.0688
_cell_volume                     20377.74(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra, CCD area'
_diffrn_measurement_method       'ω scans'
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21113
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9616
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1116P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                4001
_reflns_number_total             7198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200701j_si_002.cif
_cod_data_source_block           Zn-BF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        20377.73(13)
_cod_original_sg_symbol_H-M      'Pa-3  '
_cod_database_code               4501104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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
Zn1 Zn 0.644598(19) -0.096823(19) 0.844976(18) 0.02786(19) Uani 1 1 d .
N1 N 0.69226(13) -0.03046(14) 0.80653(14) 0.0327(9) Uani 1 1 d .
N2 N 0.69576(14) -0.07716(14) 0.89570(13) 0.0329(9) Uani 1 1 d .
N3 N 0.74895(14) -0.02393(15) 0.92722(14) 0.0403(10) Uani 1 1 d .
H3A H 0.7678 0.0021 0.9297 0.048 Uiso 1 1 calc R
N4 N 0.67007(14) -0.12485(14) 0.78093(13) 0.0333(9) Uani 1 1 d .
N5 N 0.71694(15) -0.12224(16) 0.71494(15) 0.0464(11) Uani 1 1 d .
H5B H 0.7394 -0.1121 0.6942 0.056 Uiso 1 1 calc R
N6 N 0.59464(13) -0.04168(13) 0.83119(13) 0.0271(8) Uani 1 1 d .
N7 N 0.57533(14) 0.03093(13) 0.79988(13) 0.0330(9) Uani 1 1 d .
C1 C 0.71173(18) -0.00183(17) 0.84715(17) 0.0370(12) Uani 1 1 d .
H1A H 0.6886 0.0248 0.8556 0.044 Uiso 1 1 calc R
H1B H 0.7433 0.0132 0.8376 0.044 Uiso 1 1 calc R
C2 C 0.71903(18) -0.03427(18) 0.89002(18) 0.0361(12) Uani 1 1 d .
C3 C 0.71244(17) -0.09419(18) 0.94091(17) 0.0351(12) Uani 1 1 d .
C4 C 0.7011(2) -0.13715(19) 0.96654(18) 0.0440(13) Uani 1 1 d .
H4A H 0.6790 -0.1606 0.9536 0.053 Uiso 1 1 calc R
C5 C 0.7234(2) -0.1440(2) 1.0111(2) 0.0564(16) Uani 1 1 d .
H5A H 0.7160 -0.1728 1.0291 0.068 Uiso 1 1 calc R
C6 C 0.7561(2) -0.1108(2) 1.0310(2) 0.0635(17) Uani 1 1 d .
H6A H 0.7706 -0.1173 1.0619 0.076 Uiso 1 1 calc R
C7 C 0.7678(2) -0.0679(2) 1.0061(2) 0.0514(15) Uani 1 1 d .
H7A H 0.7900 -0.0446 1.0192 0.062 Uiso 1 1 calc R
C8 C 0.74504(18) -0.06111(19) 0.96090(18) 0.0387(12) Uani 1 1 d .
C9 C 0.72995(18) -0.05653(17) 0.77825(19) 0.0400(12) Uani 1 1 d .
H9A H 0.7577 -0.0657 0.7996 0.048 Uiso 1 1 calc R
H9B H 0.7424 -0.0356 0.7514 0.048 Uiso 1 1 calc R
C10 C 0.70564(18) -0.10106(18) 0.75821(18) 0.0376(12) Uani 1 1 d .
C11 C 0.65717(18) -0.16428(17) 0.75097(17) 0.0354(12) Uani 1 1 d .
C12 C 0.62324(18) -0.20095(18) 0.75624(19) 0.0394(12) Uani 1 1 d .
H12A H 0.6031 -0.2029 0.7846 0.047 Uiso 1 1 calc R
C13 C 0.6193(2) -0.2348(2) 0.7190(2) 0.0502(15) Uani 1 1 d .
H13A H 0.5963 -0.2607 0.7220 0.060 Uiso 1 1 calc R
C14 C 0.6482(2) -0.2321(2) 0.6772(2) 0.0557(16) Uani 1 1 d .
H14A H 0.6439 -0.2557 0.6521 0.067 Uiso 1 1 calc R
C15 C 0.6827(2) -0.1961(2) 0.6714(2) 0.0575(16) Uani 1 1 d .
H15A H 0.7026 -0.1942 0.6430 0.069 Uiso 1 1 calc R
C16 C 0.6868(2) -0.16283(19) 0.70892(18) 0.0424(13) Uani 1 1 d .
C17 C 0.65661(17) -0.00434(18) 0.77629(17) 0.0373(12) Uani 1 1 d .
H17A H 0.6535 -0.0205 0.7440 0.045 Uiso 1 1 calc R
H17B H 0.6674 0.0298 0.7710 0.045 Uiso 1 1 calc R
C18 C 0.60812(16) -0.00506(17) 0.80266(17) 0.0304(11) Uani 1 1 d .
C19 C 0.54824(16) -0.02804(15) 0.84873(15) 0.0262(10) Uani 1 1 d .
C20 C 0.51686(17) -0.05165(16) 0.88102(16) 0.0309(11) Uani 1 1 d .
H20A H 0.5246 -0.0828 0.8944 0.037 Uiso 1 1 calc R
C21 C 0.47395(18) -0.02772(18) 0.89280(18) 0.0384(12) Uani 1 1 d .
H21A H 0.4517 -0.0432 0.9146 0.046 Uiso 1 1 calc R
C22 C 0.46199(18) 0.01735(18) 0.87443(18) 0.0393(12) Uani 1 1 d .
H22A H 0.4322 0.0325 0.8840 0.047 Uiso 1 1 calc R
C23 C 0.49328(18) 0.04125(18) 0.84171(18) 0.0396(12) Uani 1 1 d .
H23A H 0.4854 0.0724 0.8283 0.048 Uiso 1 1 calc R
C24 C 0.53597(17) 0.01734(17) 0.82992(17) 0.0320(11) Uani 1 1 d .
C25 C 0.58377(18) 0.08055(17) 0.77900(17) 0.0374(12) Uani 1 1 d .
H25A H 0.5518 0.0960 0.7719 0.045 Uiso 1 1 calc R
H25B H 0.6017 0.0773 0.7477 0.045 Uiso 1 1 calc R
C26 C 0.61295(17) 0.11399(17) 0.81348(18) 0.0322(11) Uani 1 1 d .
O1 O 0.62404(11) 0.09824(10) 0.85441(10) 0.0272(7) Uani 1 1 d .
O2 O 0.62312(13) 0.15505(11) 0.79718(12) 0.0408(9) Uani 1 1 d .
B1 B 1.0250(3) 0.6540(3) 0.7190(3) 0.062(2) Uani 1 1 d .
F1 F 1.05045(13) 0.69637(14) 0.71440(17) 0.1012(15) Uani 1 1 d .
F2 F 0.97676(15) 0.66313(15) 0.7108(2) 0.136(2) Uani 1 1 d .
F3 F 1.0353(2) 0.63367(17) 0.76195(17) 0.1305(19) Uani 1 1 d .
F4 F 1.04031(19) 0.62202(18) 0.68386(17) 0.1279(17) Uani 1 1 d .
O1W O 0.9014(3) -0.0360(4) 0.9771(4) 0.116(4) Uani 0.50 1 d PU
O2W O 1.1291(5) 0.6291(5) 0.8709(5) 0.182(9) Uani 0.50 3 d SPU
O3W O 0.7733(4) -0.2267(4) 0.7733(4) 0.100(5) Uani 0.50 3 d SPU
O4W O 0.8032(6) -0.1844(7) 0.7583(6) 0.166(5) Uani 0.50 1 d PU
O5W O 0.8348(3) -0.1433(3) 0.7745(3) 0.143(3) Uani 1 1 d U
O6W O 0.8622(3) -0.1039(4) 0.8174(4) 0.171(4) Uani 1 1 d U
O7W O 0.8639(5) -0.0665(5) 0.8546(6) 0.277(6) Uani 1 1 d U
O8W O 0.8146(15) -0.1854(15) 0.8146(15) 0.145(7) Uani 0.25 3 d SPU
O9W O 0.9426(9) -0.0574(9) 0.9426(9) 0.119(9) Uani 0.25 3 d SPU
O10W O 0.8488(6) -0.1512(6) 0.8488(6) 0.148(6) Uani 0.50 3 d SPU
O11W O 0.8362(3) 0.0708(4) 0.8940(3) 0.196(3) Uani 1 1 d U
O12W O 0.80188(19) 0.06129(17) 0.9328(2) 0.0920(16) Uani 1 1 d U
O13W O 1.0523(4) 0.6450(4) 0.5597(4) 0.231(4) Uani 1 1 d U
O14W O 1.0180(3) 0.6640(2) 0.5937(2) 0.129(2) Uani 1 1 d U
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O1 Zn1 N4 109.04(14) 24_647 .
O1 Zn1 N2 108.54(14) 24_647 .
N4 Zn1 N2 116.70(15) . .
O1 Zn1 N6 98.21(13) 24_647 .
N4 Zn1 N6 110.10(14) . .
N2 Zn1 N6 112.59(14) . .
O1 Zn1 N1 172.86(12) 24_647 .
N4 Zn1 N1 74.32(14) . .
N2 Zn1 N1 74.58(14) . .
N6 Zn1 N1 74.66(13) . .
C1 N1 C17 114.3(4) . .
C1 N1 C9 113.8(4) . .
C17 N1 C9 113.9(4) . .
C1 N1 Zn1 105.2(3) . .
C17 N1 Zn1 104.3(3) . .
C9 N1 Zn1 103.7(3) . .
C2 N2 C3 103.8(4) . .
C2 N2 Zn1 118.4(3) . .
C3 N2 Zn1 137.5(3) . .
C2 N3 C8 107.8(4) . .
C2 N3 H3A 126.1 . .
C8 N3 H3A 126.1 . .
C10 N4 C11 106.8(4) . .
C10 N4 Zn1 118.0(3) . .
C11 N4 Zn1 135.1(3) . .
C10 N5 C16 108.0(4) . .
C10 N5 H5B 126.0 . .
C16 N5 H5B 126.0 . .
C18 N6 C19 104.6(4) . .
C18 N6 Zn1 118.4(3) . .
C19 N6 Zn1 136.6(3) . .
C18 N7 C24 106.7(4) . .
C18 N7 C25 126.1(4) . .
C24 N7 C25 125.7(4) . .
N1 C1 C2 109.3(4) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
N3 C2 N2 112.8(4) . .
N3 C2 C1 123.9(4) . .
N2 C2 C1 123.3(4) . .
C8 C3 N2 110.0(4) . .
C8 C3 C4 119.5(5) . .
N2 C3 C4 130.5(5) . .
C5 C4 C3 117.4(5) . .
C5 C4 H4A 121.3 . .
C3 C4 H4A 121.3 . .
C4 C5 C6 122.9(6) . .
C4 C5 H5A 118.6 . .
C6 C5 H5A 118.6 . .
C5 C6 C7 120.6(5) . .
C5 C6 H6A 119.7 . .
C7 C6 H6A 119.7 . .
C6 C7 C8 116.3(5) . .
C6 C7 H7A 121.9 . .
C8 C7 H7A 121.9 . .
N3 C8 C3 105.6(4) . .
N3 C8 C7 131.0(5) . .
C3 C8 C7 123.4(5) . .
N1 C9 C10 106.0(4) . .
N1 C9 H9A 110.5 . .
C10 C9 H9A 110.5 . .
N1 C9 H9B 110.5 . .
C10 C9 H9B 110.5 . .
H9A C9 H9B 108.7 . .
N4 C10 N5 111.6(5) . .
N4 C10 C9 123.8(4) . .
N5 C10 C9 124.7(4) . .
C12 C11 N4 132.2(5) . .
C12 C11 C16 119.7(5) . .
N4 C11 C16 108.2(4) . .
C11 C12 C13 117.7(5) . .
C11 C12 H12A 121.2 . .
C13 C12 H12A 121.2 . .
C12 C13 C14 121.8(5) . .
C12 C13 H13A 119.1 . .
C14 C13 H13A 119.1 . .
C15 C14 C13 121.6(5) . .
C15 C14 H14A 119.2 . .
C13 C14 H14A 119.2 . .
C14 C15 C16 116.3(5) . .
C14 C15 H15A 121.9 . .
C16 C15 H15A 121.9 . .
C15 C16 N5 131.5(5) . .
C15 C16 C11 123.0(5) . .
N5 C16 C11 105.5(4) . .
N1 C17 C18 108.0(4) . .
N1 C17 H17A 110.1 . .
C18 C17 H17A 110.1 . .
N1 C17 H17B 110.1 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
N6 C18 N7 113.9(4) . .
N6 C18 C17 122.5(4) . .
N7 C18 C17 123.6(4) . .
C24 C19 C20 120.2(4) . .
C24 C19 N6 109.2(4) . .
C20 C19 N6 130.6(4) . .
C21 C20 C19 116.9(4) . .
C21 C20 H20A 121.6 . .
C19 C20 H20A 121.6 . .
C22 C21 C20 122.9(5) . .
C22 C21 H21A 118.6 . .
C20 C21 H21A 118.6 . .
C21 C22 C23 120.5(5) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C24 C23 C22 116.5(5) . .
C24 C23 H23A 121.7 . .
C22 C23 H23A 121.7 . .
C23 C24 C19 123.0(4) . .
C23 C24 N7 131.4(4) . .
C19 C24 N7 105.6(4) . .
N7 C25 C26 112.8(4) . .
N7 C25 H25A 109.0 . .
C26 C25 H25A 109.0 . .
N7 C25 H25B 109.0 . .
C26 C25 H25B 109.0 . .
H25A C25 H25B 107.8 . .
O1 C26 O2 125.9(5) . .
O1 C26 C25 118.4(4) . .
O2 C26 C25 115.8(4) . .
C26 O1 Zn1 118.7(3) . 18_756
F3 B1 F1 109.2(7) . .
F3 B1 F2 115.4(7) . .
F1 B1 F2 108.9(6) . .
F3 B1 F4 106.8(6) . .
F1 B1 F4 108.8(6) . .
F2 B1 F4 107.5(7) . .
O4W O3W O4W 86.4(13) 5_546 .
O4W O3W O4W 86.4(13) 5_546 9_645
O4W O3W O4W 86.4(13) . 9_645
O5W O4W O3W 146.5(15) . .
O5W O4W O8W 66.8(19) . .
O3W O4W O8W 80(2) . .
O4W O5W O8W 59(2) . .
O4W O5W O6W 155.4(8) . .
O8W O5W O6W 97(2) . .
O7W O6W O10W 101.9(12) . .
O7W O6W O5W 156.6(9) . .
O10W O6W O5W 76.3(12) . .
O4W O8W O4W 80(3) . 5_546
O4W O8W O4W 80(3) . 9_645
O4W O8W O4W 80(3) 5_546 9_645
O4W O8W O10W 132(2) . .
O4W O8W O10W 132(2) 5_546 .
O4W O8W O10W 132(2) 9_645 .
O4W O8W O5W 122(2) . 5_546
O4W O8W O5W 54.1(7) 5_546 5_546
O4W O8W O5W 118(2) 9_645 5_546
O10W O8W O5W 78(2) . 5_546
O4W O8W O5W 54.1(7) . .
O4W O8W O5W 118(2) 5_546 .
O4W O8W O5W 122(2) 9_645 .
O10W O8W O5W 78(2) . .
O5W O8W O5W 115.8(16) 5_546 .
O4W O8W O5W 118(2) . 9_645
O4W O8W O5W 122(2) 5_546 9_645
O4W O8W O5W 54.1(7) 9_645 9_645
O10W O8W O5W 78(2) . 9_645
O5W O8W O5W 115.8(16) 5_546 9_645
O5W O8W O5W 115.8(16) . 9_645
O1W O9W O1W 117.9(8) 9_645 .
O1W O9W O1W 117.9(8) 9_645 5_546
O1W O9W O1W 117.9(8) . 5_546
O6W O10W O6W 111.9(10) 9_645 5_546
O6W O10W O6W 111.9(10) 9_645 .
O6W O10W O6W 111.9(10) 5_546 .
O6W O10W O8W 106.9(12) 9_645 .
O6W O10W O8W 106.9(12) 5_546 .
O6W O10W O8W 106.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.023(3) 24_647
Zn1 N4 2.032(4) .
Zn1 N2 2.040(4) .
Zn1 N6 2.067(4) .
Zn1 N1 2.466(4) .
N1 C1 1.458(6) .
N1 C17 1.463(5) .
N1 C9 1.471(6) .
N2 C2 1.342(6) .
N2 C3 1.396(6) .
N3 C2 1.334(6) .
N3 C8 1.374(6) .
N3 H3A 0.8800 .
N4 C10 1.323(6) .
N4 C11 1.398(6) .
N5 C10 1.352(6) .
N5 C16 1.391(6) .
N5 H5B 0.8800 .
N6 C18 1.320(5) .
N6 C19 1.405(5) .
N7 C18 1.332(5) .
N7 C24 1.402(6) .
N7 C25 1.488(5) .
C1 C2 1.482(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 C8 1.381(6) .
C3 C4 1.401(7) .
C4 C5 1.374(7) .
C4 H4A 0.9500 .
C5 C6 1.384(7) .
C5 H5A 0.9500 .
C6 C7 1.390(8) .
C6 H6A 0.9500 .
C7 C8 1.394(7) .
C7 H7A 0.9500 .
C9 C10 1.490(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.372(6) .
C11 C16 1.405(7) .
C12 C13 1.378(7) .
C12 H12A 0.9500 .
C13 C14 1.388(7) .
C13 H13A 0.9500 .
C14 C15 1.372(8) .
C14 H14A 0.9500 .
C15 C16 1.374(7) .
C15 H15A 0.9500 .
C17 C18 1.508(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C19 C24 1.383(6) .
C19 C20 1.388(6) .
C20 C21 1.380(6) .
C20 H20A 0.9500 .
C21 C22 1.369(6) .
C21 H21A 0.9500 .
C22 C23 1.398(7) .
C22 H22A 0.9500 .
C23 C24 1.375(6) .
C23 H23A 0.9500 .
C25 C26 1.535(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O1 1.236(5) .
C26 O2 1.238(5) .
O1 Zn1 2.023(3) 18_756
B1 F3 1.328(9) .
B1 F1 1.357(8) .
B1 F2 1.358(8) .
B1 F4 1.364(9) .
O1W O9W 1.580(10) .
O3W O4W 1.473(19) 5_546
O3W O4W 1.473(19) .
O3W O4W 1.473(19) 9_645
O4W O5W 1.482(17) .
O4W O8W 1.57(4) .
O5W O8W 1.681(15) .
O5W O6W 1.759(13) .
O6W O7W 1.442(15) .
O6W O10W 1.593(11) .
O8W O4W 1.57(4) 5_546
O8W O4W 1.57(4) 9_645
O8W O10W 1.62(6) .
O8W O5W 1.681(15) 5_546
O8W O5W 1.681(15) 9_645
O9W O1W 1.580(10) 9_645
O9W O1W 1.580(10) 5_546
O10W O6W 1.593(11) 9_645
O10W O6W 1.593(11) 5_546
O11W O12W 1.436(9) .
O13W O14W 1.416(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Zn1 N1 C1 91.1(10) 24_647 .
N4 Zn1 N1 C1 -149.9(3) . .
N2 Zn1 N1 C1 -25.7(3) . .
N6 Zn1 N1 C1 93.6(3) . .
O1 Zn1 N1 C17 -29.5(11) 24_647 .
N4 Zn1 N1 C17 89.5(3) . .
N2 Zn1 N1 C17 -146.3(3) . .
N6 Zn1 N1 C17 -27.0(3) . .
O1 Zn1 N1 C9 -149.0(9) 24_647 .
N4 Zn1 N1 C9 -30.0(3) . .
N2 Zn1 N1 C9 94.1(3) . .
N6 Zn1 N1 C9 -146.6(3) . .
O1 Zn1 N2 C2 -157.1(3) 24_647 .
N4 Zn1 N2 C2 79.2(4) . .
N6 Zn1 N2 C2 -49.5(4) . .
N1 Zn1 N2 C2 16.2(3) . .
O1 Zn1 N2 C3 15.0(5) 24_647 .
N4 Zn1 N2 C3 -108.6(4) . .
N6 Zn1 N2 C3 122.6(4) . .
N1 Zn1 N2 C3 -171.7(5) . .
O1 Zn1 N4 C10 -171.6(3) 24_647 .
N2 Zn1 N4 C10 -48.3(4) . .
N6 Zn1 N4 C10 81.7(4) . .
N1 Zn1 N4 C10 15.0(3) . .
O1 Zn1 N4 C11 12.8(5) 24_647 .
N2 Zn1 N4 C11 136.1(4) . .
N6 Zn1 N4 C11 -93.9(4) . .
N1 Zn1 N4 C11 -160.6(5) . .
O1 Zn1 N6 C18 -168.2(3) 24_647 .
N4 Zn1 N6 C18 -54.4(4) . .
N2 Zn1 N6 C18 77.8(3) . .
N1 Zn1 N6 C18 12.1(3) . .
O1 Zn1 N6 C19 20.7(4) 24_647 .
N4 Zn1 N6 C19 134.5(4) . .
N2 Zn1 N6 C19 -93.4(4) . .
N1 Zn1 N6 C19 -159.0(4) . .
C17 N1 C1 C2 143.5(4) . .
C9 N1 C1 C2 -83.2(5) . .
Zn1 N1 C1 C2 29.7(4) . .
C8 N3 C2 N2 -1.7(6) . .
C8 N3 C2 C1 177.8(4) . .
C3 N2 C2 N3 1.0(5) . .
Zn1 N2 C2 N3 175.5(3) . .
C3 N2 C2 C1 -178.5(4) . .
Zn1 N2 C2 C1 -3.9(6) . .
N1 C1 C2 N3 159.2(4) . .
N1 C1 C2 N2 -21.4(6) . .
C2 N2 C3 C8 0.1(5) . .
Zn1 N2 C3 C8 -172.8(3) . .
C2 N2 C3 C4 180.0(5) . .
Zn1 N2 C3 C4 7.1(8) . .
C8 C3 C4 C5 0.3(8) . .
N2 C3 C4 C5 -179.6(5) . .
C3 C4 C5 C6 -0.4(9) . .
C4 C5 C6 C7 0.4(10) . .
C5 C6 C7 C8 -0.3(9) . .
C2 N3 C8 C3 1.6(5) . .
C2 N3 C8 C7 -179.2(5) . .
N2 C3 C8 N3 -1.0(5) . .
C4 C3 C8 N3 179.1(4) . .
N2 C3 C8 C7 179.7(5) . .
C4 C3 C8 C7 -0.2(8) . .
C6 C7 C8 N3 -178.9(5) . .
C6 C7 C8 C3 0.2(8) . .
C1 N1 C9 C10 150.9(4) . .
C17 N1 C9 C10 -75.6(5) . .
Zn1 N1 C9 C10 37.1(4) . .
C11 N4 C10 N5 0.2(5) . .
Zn1 N4 C10 N5 -176.5(3) . .
C11 N4 C10 C9 -179.7(4) . .
Zn1 N4 C10 C9 3.6(6) . .
C16 N5 C10 N4 -0.2(6) . .
C16 N5 C10 C9 179.8(5) . .
N1 C9 C10 N4 -32.2(6) . .
N1 C9 C10 N5 147.8(5) . .
C10 N4 C11 C12 179.4(5) . .
Zn1 N4 C11 C12 -4.7(8) . .
C10 N4 C11 C16 -0.2(5) . .
Zn1 N4 C11 C16 175.7(3) . .
N4 C11 C12 C13 179.6(5) . .
C16 C11 C12 C13 -0.9(7) . .
C11 C12 C13 C14 -0.6(8) . .
C12 C13 C14 C15 1.3(9) . .
C13 C14 C15 C16 -0.5(8) . .
C14 C15 C16 N5 -179.4(6) . .
C14 C15 C16 C11 -1.0(8) . .
C10 N5 C16 C15 178.6(6) . .
C10 N5 C16 C11 0.0(6) . .
C12 C11 C16 C15 1.8(8) . .
N4 C11 C16 C15 -178.6(5) . .
C12 C11 C16 N5 -179.5(4) . .
N4 C11 C16 N5 0.1(5) . .
C1 N1 C17 C18 -79.2(5) . .
C9 N1 C17 C18 147.6(4) . .
Zn1 N1 C17 C18 35.2(4) . .
C19 N6 C18 N7 0.0(5) . .
Zn1 N6 C18 N7 -173.7(3) . .
C19 N6 C18 C17 179.4(4) . .
Zn1 N6 C18 C17 5.7(6) . .
C24 N7 C18 N6 0.5(5) . .
C25 N7 C18 N6 167.3(4) . .
C24 N7 C18 C17 -178.8(4) . .
C25 N7 C18 C17 -12.1(7) . .
N1 C17 C18 N6 -31.7(6) . .
N1 C17 C18 N7 147.6(4) . .
C18 N6 C19 C24 -0.6(5) . .
Zn1 N6 C19 C24 171.3(3) . .
C18 N6 C19 C20 -178.3(5) . .
Zn1 N6 C19 C20 -6.3(7) . .
C24 C19 C20 C21 0.0(6) . .
N6 C19 C20 C21 177.5(4) . .
C19 C20 C21 C22 -0.5(7) . .
C20 C21 C22 C23 0.8(8) . .
C21 C22 C23 C24 -0.6(7) . .
C22 C23 C24 C19 0.2(7) . .
C22 C23 C24 N7 -178.2(5) . .
C20 C19 C24 C23 0.1(7) . .
N6 C19 C24 C23 -177.8(4) . .
C20 C19 C24 N7 178.9(4) . .
N6 C19 C24 N7 0.9(5) . .
C18 N7 C24 C23 177.7(5) . .
C25 N7 C24 C23 10.9(8) . .
C18 N7 C24 C19 -0.9(5) . .
C25 N7 C24 C19 -167.7(4) . .
C18 N7 C25 C26 -76.5(6) . .
C24 N7 C25 C26 87.8(5) . .
N7 C25 C26 O1 -3.5(6) . .
N7 C25 C26 O2 176.8(4) . .
O2 C26 O1 Zn1 7.2(6) . 18_756
C25 C26 O1 Zn1 -172.5(3) . 18_756
O4W O3W O4W O5W 37.1(18) 5_546 .
O4W O3W O4W O5W -49.5(16) 9_645 .
O4W O3W O4W O8W 43.3(6) 5_546 .
O4W O3W O4W O8W -43.3(6) 9_645 .
O3W O4W O5W O8W 6.6(18) . .
O3W O4W O5W O6W -9(4) . .
O8W O4W O5W O6W -15(2) . .
O4W O5W O6W O7W -66(3) . .
O8W O5W O6W O7W -79(2) . .
O4W O5W O6W O10W 23(2) . .
O8W O5W O6W O10W 9.4(5) . .
O5W O4W O8W O4W 135.6(15) . 5_546
O3W O4W O8W O4W -40.7(11) . 5_546
O5W O4W O8W O4W -143.0(15) . 9_645
O3W O4W O8W O4W 40.8(11) . 9_645
O5W O4W O8W O10W -3.7(10) . .
O3W O4W O8W O10W -179.988(7) . .
O5W O4W O8W O5W 100(3) . 5_546
O3W O4W O8W O5W -76(3) . 5_546
O3W O4W O8W O5W -176.3(10) . .
O5W O4W O8W O5W -103(3) . 9_645
O3W O4W O8W O5W 81(3) . 9_645
O6W O5W O8W O4W 173.6(9) . .
O4W O5W O8W O4W -51(3) . 5_546
O6W O5W O8W O4W 122(3) . 5_546
O4W O5W O8W O4W 45(4) . 9_645
O6W O5W O8W O4W -142(3) . 9_645
O4W O5W O8W O10W 177.2(7) . .
O6W O5W O8W O10W -9.2(3) . .
O4W O5W O8W O5W -113(4) . 5_546
O6W O5W O8W O5W 61(4) . 5_546
O4W O5W O8W O5W 107(4) . 9_645
O6W O5W O8W O5W -79(3) . 9_645
O7W O6W O10W O6W -97.3(15) . 9_645
O5W O6W O10W O6W 106.6(15) . 9_645
O7W O6W O10W O6W 29.1(19) . 5_546
O5W O6W O10W O6W -126.9(17) . 5_546
O7W O6W O10W O8W 145.9(8) . .
O5W O6W O10W O8W -10.2(4) . .
O4W O8W O10W O6W -106.4(9) . 9_645
O4W O8W O10W O6W 133.6(9) 5_546 9_645
O4W O8W O10W O6W 13.6(9) 9_645 9_645
O5W O8W O10W O6W 130.6(4) 5_546 9_645
O5W O8W O10W O6W -109.4(4) . 9_645
O5W O8W O10W O6W 10.6(4) 9_645 9_645
O4W O8W O10W O6W 133.6(9) . 5_546
O4W O8W O10W O6W 13.6(9) 5_546 5_546
O4W O8W O10W O6W -106.4(9) 9_645 5_546
O5W O8W O10W O6W 10.6(4) 5_546 5_546
O5W O8W O10W O6W 130.6(4) . 5_546
O5W O8W O10W O6W -109.4(4) 9_645 5_546
O4W O8W O10W O6W 13.6(9) . .
O4W O8W O10W O6W -106.4(9) 5_546 .
O4W O8W O10W O6W 133.6(9) 9_645 .
O5W O8W O10W O6W -109.4(4) 5_546 .
O5W O8W O10W O6W 10.6(4) . .
O5W O8W O10W O6W 130.6(4) 9_645 .
