#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342059.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_4342059
loop_
_publ_author_name
'Li, Ming'
'Yao, Yi'
'Ding, Jie'
'Liu, Lu'
'Qin, Jianhua'
'Zhao, Yaopeng'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Spectroscopic and Crystallographic Investigations of Novel BODIPY-Derived
 Metal-Organic Frameworks.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1346
_journal_page_last               1353
_journal_paper_doi               10.1021/ic502219y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C55 H48 B2 F4 N6 O8 Zn2, 2(C2 H6 O), 2(O)'
_chemical_formula_sum            'C59 H64 B2 F4 N6 O12 Zn2'
_chemical_formula_weight         1277.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.309(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5265(6)
_cell_length_b                   20.3836(5)
_cell_length_c                   16.0286(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6940.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19473
_diffrn_reflns_theta_full        76.81
_diffrn_reflns_theta_max         76.81
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.150
_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     388
_refine_ls_number_reflns         7213
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0800
_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)+(0.1995P)²+23.9450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2563
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                5656
_reflns_number_total             7213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502219y_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4342059--4342063.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4342059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn 1.00966(2) -0.11362(2) 0.84403(4) 0.0278(2) Uani 1 1 d .
F1 F 0.79780(16) 0.21134(15) 0.6257(2) 0.0588(9) Uani 1 1 d .
F2 F 0.72367(17) 0.13818(19) 0.5670(2) 0.0613(9) Uani 1 1 d .
O1 O 0.93938(15) -0.04932(16) 0.7943(2) 0.0407(8) Uani 1 1 d .
O2 O 0.92919(14) -0.03815(15) 0.6531(2) 0.0391(7) Uani 1 1 d .
O3 O 0.57936(15) 0.32405(16) 0.8199(2) 0.0396(7) Uani 1 1 d .
O4 O 0.55583(16) 0.31411(16) 0.6788(2) 0.0435(8) Uani 1 1 d .
O5 O 0.5812(6) 0.1230(5) 0.1372(9) 0.206(5) Uani 1 1 d DU
H5W H 0.5669 0.1111 0.0869 0.309 Uiso 1 1 d RD
H6W H 0.5968 0.0916 0.1688 0.309 Uiso 1 1 d RD
O6 O 0.6485(10) 0.1278(9) 0.2886(14) 0.276(7) Uani 1 1 d U
H6 H 0.6615 0.0943 0.3180 0.413 Uiso 1 1 d R
N1 N 1.02057(17) -0.13405(18) 0.9710(3) 0.0340(8) Uani 1 1 d .
N2 N 0.79488(19) 0.10622(19) 0.6918(3) 0.0376(9) Uani 1 1 d .
N3 N 0.71092(18) 0.18887(19) 0.6993(3) 0.0388(9) Uani 1 1 d .
C1 C 1.0000 -0.2437(5) 1.2500 0.087(4) Uani 1 2 d S
H1A H 1.0146 -0.2718 1.2980 0.104 Uiso 0.50 1 calc PR
H1B H 0.9854 -0.2718 1.2020 0.104 Uiso 0.50 1 calc PR
C2 C 1.0541(4) -0.2036(4) 1.2308(4) 0.079(2) Uani 1 1 d .
H2A H 1.0919 -0.2303 1.2390 0.095 Uiso 1 1 calc R
H2B H 1.0610 -0.1670 1.2700 0.095 Uiso 1 1 calc R
C3 C 1.0426(3) -0.1770(3) 1.1396(4) 0.0523(13) Uani 1 1 d .
C4 C 1.0369(3) -0.2208(3) 1.0728(4) 0.0530(13) Uani 1 1 d .
H4 H 1.0414 -0.2655 1.0835 0.064 Uiso 1 1 calc R
C5 C 1.0248(3) -0.1984(2) 0.9907(3) 0.0433(11) Uani 1 1 d .
H5 H 1.0192 -0.2290 0.9471 0.052 Uiso 1 1 calc R
C6 C 1.0267(2) -0.0926(3) 1.0356(4) 0.0455(11) Uani 1 1 d .
H6A H 1.0240 -0.0479 1.0237 0.055 Uiso 1 1 calc R
C7 C 1.0369(3) -0.1118(3) 1.1200(4) 0.0543(14) Uani 1 1 d .
H7 H 1.0398 -0.0805 1.1627 0.065 Uiso 1 1 calc R
C8 C 0.9139(2) -0.0252(2) 0.7247(3) 0.0348(9) Uani 1 1 d .
C9 C 0.8619(2) 0.0224(2) 0.7273(3) 0.0362(10) Uani 1 1 d .
C10 C 0.8396(2) 0.0694(2) 0.6647(3) 0.0358(9) Uani 1 1 d .
C11 C 0.8593(2) 0.0813(3) 0.5812(3) 0.0443(11) Uani 1 1 d .
H11A H 0.8227 0.0841 0.5383 0.066 Uiso 1 1 calc R
H11B H 0.8855 0.0459 0.5683 0.066 Uiso 1 1 calc R
H11C H 0.8824 0.1218 0.5831 0.066 Uiso 1 1 calc R
C12 C 0.8283(2) 0.0300(2) 0.7950(3) 0.0354(9) Uani 1 1 d .
C13 C 0.8331(2) -0.0123(2) 0.8721(4) 0.0449(12) Uani 1 1 d .
H13A H 0.8486 -0.0549 0.8599 0.067 Uiso 1 1 calc R
H13B H 0.7923 -0.0167 0.8882 0.067 Uiso 1 1 calc R
H13C H 0.8615 0.0075 0.9174 0.067 Uiso 1 1 calc R
C14 C 0.7870(2) 0.0837(2) 0.7722(3) 0.0369(10) Uani 1 1 d .
C15 C 0.7455(2) 0.1171(2) 0.8178(3) 0.0371(10) Uani 1 1 d .
C16 C 0.7095(2) 0.1699(2) 0.7824(3) 0.0372(10) Uani 1 1 d .
C17 C 0.7420(2) 0.0949(2) 0.9052(3) 0.0380(10) Uani 1 1 d .
C18 C 0.7879(3) 0.1139(3) 0.9724(4) 0.0468(12) Uani 1 1 d .
H18 H 0.8204 0.1414 0.9627 0.056 Uiso 1 1 calc R
C19 C 0.7854(3) 0.0920(3) 1.0533(4) 0.0585(15) Uani 1 1 d .
H19 H 0.8156 0.1058 1.0981 0.070 Uiso 1 1 calc R
C20 C 0.7383(3) 0.0497(4) 1.0677(4) 0.0646(17) Uani 1 1 d .
H20 H 0.7377 0.0334 1.1218 0.077 Uiso 1 1 calc R
C21 C 0.6917(3) 0.0314(3) 1.0014(4) 0.0622(16) Uani 1 1 d .
H21 H 0.6594 0.0037 1.0115 0.075 Uiso 1 1 calc R
C22 C 0.6932(3) 0.0542(3) 0.9202(4) 0.0497(12) Uani 1 1 d .
H22 H 0.6616 0.0423 0.8760 0.060 Uiso 1 1 calc R
C23 C 0.6658(2) 0.2106(2) 0.8159(3) 0.0370(10) Uani 1 1 d .
C24 C 0.6507(3) 0.2103(3) 0.9035(4) 0.0527(14) Uani 1 1 d .
H24A H 0.6290 0.2501 0.9131 0.079 Uiso 1 1 calc R
H24B H 0.6890 0.2073 0.9434 0.079 Uiso 1 1 calc R
H24C H 0.6244 0.1733 0.9103 0.079 Uiso 1 1 calc R
C25 C 0.6397(2) 0.2517(2) 0.7497(3) 0.0370(10) Uani 1 1 d .
C26 C 0.58788(19) 0.3000(2) 0.7496(3) 0.0335(9) Uani 1 1 d .
C27 C 0.6685(2) 0.2376(2) 0.6785(3) 0.0377(10) Uani 1 1 d .
C28 C 0.6596(3) 0.2689(3) 0.5939(4) 0.0516(13) Uani 1 1 d .
H28A H 0.6979 0.2657 0.5707 0.077 Uiso 1 1 calc R
H28B H 0.6488 0.3142 0.5990 0.077 Uiso 1 1 calc R
H28C H 0.6264 0.2470 0.5572 0.077 Uiso 1 1 calc R
C29 C 0.6932(13) 0.1455(13) 0.2391(15) 0.243(7) Uani 1 1 d DU
H29A H 0.7092 0.1047 0.2197 0.292 Uiso 1 1 calc R
H29B H 0.7277 0.1651 0.2774 0.292 Uiso 1 1 calc R
C30 C 0.6816(8) 0.1894(9) 0.1638(13) 0.221(7) Uani 1 1 d DU
H30A H 0.6460 0.1737 0.1252 0.332 Uiso 1 1 calc RD
H30B H 0.7181 0.1897 0.1363 0.332 Uiso 1 1 calc R
H30C H 0.6734 0.2331 0.1815 0.332 Uiso 1 1 calc R
B1 B 0.7570(3) 0.1621(3) 0.6419(4) 0.0428(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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O2 Zn1 O4 170.79(15) 2_756 4_646
O2 Zn1 O3 88.98(13) 2_756 3_545
O4 Zn1 O3 91.39(15) 4_646 3_545
O2 Zn1 N1 99.34(15) 2_756 .
O4 Zn1 N1 89.80(15) 4_646 .
O3 Zn1 N1 95.24(14) 3_545 .
O2 Zn1 O1 87.68(14) 2_756 .
O4 Zn1 O1 86.95(14) 4_646 .
O3 Zn1 O1 146.60(14) 3_545 .
N1 Zn1 O1 118.09(14) . .
O2 Zn1 Zn1 90.39(10) 2_756 2_756
O4 Zn1 Zn1 80.68(11) 4_646 2_756
O3 Zn1 Zn1 78.21(10) 3_545 2_756
N1 Zn1 Zn1 168.23(10) . 2_756
O1 Zn1 Zn1 68.60(10) . 2_756
C8 O1 Zn1 141.0(3) . .
C8 O2 Zn1 113.6(3) . 2_756
C26 O3 Zn1 128.5(3) . 3_455
C26 O4 Zn1 126.2(3) . 4_656
H5W O5 H6W 113.5 . .
C29 O6 H6 109.2 . .
C6 N1 C5 116.3(4) . .
C6 N1 Zn1 128.7(4) . .
C5 N1 Zn1 115.0(3) . .
C10 N2 C14 108.2(4) . .
C10 N2 B1 126.0(4) . .
C14 N2 B1 125.7(4) . .
C27 N3 C16 108.7(4) . .
C27 N3 B1 125.5(4) . .
C16 N3 B1 125.6(4) . .
C2 C1 C2 113.7(9) . 2_757
C2 C1 H1A 108.8 . .
C2 C1 H1A 108.8 2_757 .
C2 C1 H1B 108.8 . .
C2 C1 H1B 108.8 2_757 .
H1A C1 H1B 107.7 . .
C1 C2 C3 112.1(6) . .
C1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C7 C3 C4 117.1(5) . .
C7 C3 C2 123.7(6) . .
C4 C3 C2 119.2(6) . .
C5 C4 C3 120.4(5) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 122.7(5) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
N1 C6 C7 124.0(5) . .
N1 C6 H6A 118.0 . .
C7 C6 H6A 118.0 . .
C3 C7 C6 119.4(5) . .
C3 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
O1 C8 O2 125.3(4) . .
O1 C8 C9 116.9(4) . .
O2 C8 C9 117.8(4) . .
C12 C9 C10 108.3(4) . .
C12 C9 C8 125.2(4) . .
C10 C9 C8 126.4(4) . .
N2 C10 C9 109.1(4) . .
N2 C10 C11 121.4(4) . .
C9 C10 C11 129.5(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 C14 105.4(4) . .
C9 C12 C13 126.7(4) . .
C14 C12 C13 127.8(4) . .
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 . .
N2 C14 C15 119.7(4) . .
N2 C14 C12 108.9(4) . .
C15 C14 C12 131.3(5) . .
C16 C15 C14 121.2(5) . .
C16 C15 C17 120.7(4) . .
C14 C15 C17 118.1(4) . .
C15 C16 N3 120.5(4) . .
C15 C16 C23 131.0(5) . .
N3 C16 C23 108.5(4) . .
C22 C17 C18 119.6(5) . .
C22 C17 C15 120.0(5) . .
C18 C17 C15 120.4(4) . .
C19 C18 C17 120.4(5) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C20 C19 C18 120.0(6) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 120.0(6) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.3(6) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C17 119.7(6) . .
C21 C22 H22 120.2 . .
C17 C22 H22 120.2 . .
C25 C23 C16 105.8(4) . .
C25 C23 C24 126.5(4) . .
C16 C23 C24 127.7(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 C27 108.5(4) . .
C23 C25 C26 127.4(4) . .
C27 C25 C26 124.1(4) . .
O4 C26 O3 125.0(4) . .
O4 C26 C25 116.9(4) . .
O3 C26 C25 118.1(4) . .
N3 C27 C25 108.4(4) . .
N3 C27 C28 121.5(4) . .
C25 C27 C28 130.0(4) . .
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 . .
O6 C29 C30 125(2) . .
O6 C29 H29A 106.0 . .
C30 C29 H29A 106.0 . .
O6 C29 H29B 106.0 . .
C30 C29 H29B 106.0 . .
H29A C29 H29B 106.3 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
F2 B1 F1 110.4(5) . .
F2 B1 N2 110.2(4) . .
F1 B1 N2 109.5(4) . .
F2 B1 N3 110.2(4) . .
F1 B1 N3 109.9(4) . .
N2 B1 N3 106.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.020(3) 2_756
Zn1 O4 2.031(3) 4_646
Zn1 O3 2.050(3) 3_545
Zn1 N1 2.054(4) .
Zn1 O1 2.062(3) .
Zn1 Zn1 2.9755(12) 2_756
F1 B1 1.386(7) .
F2 B1 1.384(7) .
O1 C8 1.261(6) .
O2 C8 1.272(6) .
O2 Zn1 2.020(3) 2_756
O3 C26 1.269(6) .
O3 Zn1 2.050(3) 3_455
O4 C26 1.262(6) .
O4 Zn1 2.031(3) 4_656
O5 H5W 0.8501 .
O5 H6W 0.8500 .
O6 C29 1.39(3) .
O6 H6 0.8500 .
N1 C6 1.325(6) .
N1 C5 1.349(6) .
N2 C10 1.346(5) .
N2 C14 1.405(6) .
N2 B1 1.545(6) .
N3 C27 1.355(5) .
N3 C16 1.392(6) .
N3 B1 1.557(6) .
C1 C2 1.495(10) .
C1 C2 1.495(10) 2_757
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.541(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C7 1.367(8) .
C3 C4 1.382(8) .
C4 C5 1.377(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.391(9) .
C6 H6A 0.9300 .
C7 H7 0.9300 .
C8 C9 1.487(5) .
C9 C12 1.406(6) .
C9 C10 1.414(6) .
C10 C11 1.488(7) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C14 1.420(6) .
C12 C13 1.497(7) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.416(6) .
C15 C16 1.392(6) .
C15 C17 1.486(7) .
C16 C23 1.423(6) .
C17 C22 1.391(7) .
C17 C18 1.394(8) .
C18 C19 1.381(8) .
C18 H18 0.9300 .
C19 C20 1.379(10) .
C19 H19 0.9300 .
C20 C21 1.389(10) .
C20 H20 0.9300 .
C21 C22 1.388(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C25 1.397(7) .
C23 C24 1.491(7) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.413(6) .
C25 C26 1.488(5) .
C27 C28 1.482(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.491(17) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
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
O2 Zn1 O1 C8 84.9(5) 2_756
O4 Zn1 O1 C8 -87.6(5) 4_646
O3 Zn1 O1 C8 0.3(6) 3_545
N1 Zn1 O1 C8 -175.7(5) .
Zn1 Zn1 O1 C8 -6.4(5) 2_756
O2 Zn1 N1 C6 40.4(4) 2_756
O4 Zn1 N1 C6 -138.4(4) 4_646
O3 Zn1 N1 C6 130.2(4) 3_545
O1 Zn1 N1 C6 -52.0(4) .
Zn1 Zn1 N1 C6 -174.3(4) 2_756
O2 Zn1 N1 C5 -136.4(3) 2_756
O4 Zn1 N1 C5 44.8(4) 4_646
O3 Zn1 N1 C5 -46.6(4) 3_545
O1 Zn1 N1 C5 131.2(3) .
Zn1 Zn1 N1 C5 8.9(8) 2_756
C2 C1 C2 C3 -79.2(5) 2_757
C1 C2 C3 C7 115.1(8) .
C1 C2 C3 C4 -64.3(8) .
C7 C3 C4 C5 -1.3(9) .
C2 C3 C4 C5 178.1(6) .
C6 N1 C5 C4 -2.2(8) .
Zn1 N1 C5 C4 175.0(4) .
C3 C4 C5 N1 3.0(9) .
C5 N1 C6 C7 -0.1(8) .
Zn1 N1 C6 C7 -176.8(4) .
C4 C3 C7 C6 -0.8(9) .
C2 C3 C7 C6 179.8(6) .
N1 C6 C7 C3 1.6(9) .
Zn1 O1 C8 O2 0.0(8) .
Zn1 O1 C8 C9 -179.6(3) .
Zn1 O2 C8 O1 9.6(6) 2_756
Zn1 O2 C8 C9 -170.8(3) 2_756
O1 C8 C9 C12 -17.5(7) .
O2 C8 C9 C12 162.9(4) .
O1 C8 C9 C10 159.6(4) .
O2 C8 C9 C10 -20.0(7) .
C14 N2 C10 C9 -0.4(5) .
B1 N2 C10 C9 -178.4(5) .
C14 N2 C10 C11 -179.6(5) .
B1 N2 C10 C11 2.4(8) .
C12 C9 C10 N2 1.3(6) .
C8 C9 C10 N2 -176.2(4) .
C12 C9 C10 C11 -179.6(5) .
C8 C9 C10 C11 2.9(8) .
C10 C9 C12 C14 -1.6(5) .
C8 C9 C12 C14 175.9(4) .
C10 C9 C12 C13 175.3(5) .
C8 C9 C12 C13 -7.2(8) .
C10 N2 C14 C15 175.6(5) .
B1 N2 C14 C15 -6.4(8) .
C10 N2 C14 C12 -0.7(5) .
B1 N2 C14 C12 177.3(5) .
C9 C12 C14 N2 1.4(5) .
C13 C12 C14 N2 -175.4(5) .
C9 C12 C14 C15 -174.3(5) .
C13 C12 C14 C15 8.8(9) .
N2 C14 C15 C16 3.8(7) .
C12 C14 C15 C16 179.2(5) .
N2 C14 C15 C17 -175.5(4) .
C12 C14 C15 C17 -0.1(8) .
C14 C15 C16 N3 3.3(8) .
C17 C15 C16 N3 -177.4(4) .
C14 C15 C16 C23 -179.4(5) .
C17 C15 C16 C23 -0.1(9) .
C27 N3 C16 C15 175.4(5) .
B1 N3 C16 C15 -8.6(8) .
C27 N3 C16 C23 -2.4(6) .
B1 N3 C16 C23 173.6(5) .
C16 C15 C17 C22 81.4(6) .
C14 C15 C17 C22 -99.3(6) .
C16 C15 C17 C18 -99.4(6) .
C14 C15 C17 C18 79.9(6) .
C22 C17 C18 C19 0.7(7) .
C15 C17 C18 C19 -178.5(5) .
C17 C18 C19 C20 1.7(8) .
C18 C19 C20 C21 -2.8(9) .
C19 C20 C21 C22 1.5(10) .
C20 C21 C22 C17 0.8(9) .
C18 C17 C22 C21 -1.9(7) .
C15 C17 C22 C21 177.3(5) .
C15 C16 C23 C25 -174.9(5) .
N3 C16 C23 C25 2.6(6) .
C15 C16 C23 C24 5.4(9) .
N3 C16 C23 C24 -177.1(5) .
C16 C23 C25 C27 -1.8(6) .
C24 C23 C25 C27 177.8(5) .
C16 C23 C25 C26 174.8(5) .
C24 C23 C25 C26 -5.5(9) .
Zn1 O4 C26 O3 8.3(7) 4_656
Zn1 O4 C26 C25 -171.3(3) 4_656
Zn1 O3 C26 O4 4.8(7) 3_455
Zn1 O3 C26 C25 -175.6(3) 3_455
C23 C25 C26 O4 -154.4(5) .
C27 C25 C26 O4 21.8(7) .
C23 C25 C26 O3 26.0(7) .
C27 C25 C26 O3 -157.9(5) .
C16 N3 C27 C25 1.2(6) .
B1 N3 C27 C25 -174.8(5) .
C16 N3 C27 C28 179.2(5) .
B1 N3 C27 C28 3.2(8) .
C23 C25 C27 N3 0.4(6) .
C26 C25 C27 N3 -176.4(4) .
C23 C25 C27 C28 -177.3(5) .
C26 C25 C27 C28 5.9(9) .
C10 N2 B1 F2 59.8(7) .
C14 N2 B1 F2 -117.9(5) .
C10 N2 B1 F1 -61.8(7) .
C14 N2 B1 F1 120.5(5) .
C10 N2 B1 N3 179.4(4) .
C14 N2 B1 N3 1.7(7) .
C27 N3 B1 F2 -59.3(7) .
C16 N3 B1 F2 125.4(5) .
C27 N3 B1 F1 62.5(7) .
C16 N3 B1 F1 -112.8(5) .
C27 N3 B1 N2 -178.9(5) .
C16 N3 B1 N2 5.8(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 -0.004 702.6 36.1
2 0.000 0.500 -0.006 702.6 36.1
