#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210939.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_7210939
loop_
_publ_author_name
'Zhou, Lian'
'Xue, Yun-Shan'
'Xu, Yan'
'Zhang, Jun'
'Du, Hong-Bin'
_publ_section_title
;
 Two photoluminescent metal--organic frameworks based on a BODIPY-derived
 bipyridine ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7315
_journal_paper_doi               10.1039/c3ce41002a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C66 H54 B2 F4 N8 O13 Zn3'
_chemical_formula_weight         1460.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                   29.5937(8)
_cell_length_b                   29.5937(8)
_cell_length_c                   10.1680(5)
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.817
_cell_measurement_theta_min      2.524
_cell_volume                     8905.0(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17392
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1618P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                2863
_reflns_number_total             4165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41002a.txt
_cod_data_source_block           932379
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_sg_symbol_H-M      'I4/m  '
_cod_database_code               7210939
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.0000 0.0000 0.14489(6) 0.03808(17) Uani 1 4 d S
Zn2 Zn 0.17847(2) 0.17839(2) 0.5000 0.05947(19) Uani 1 2 d S
O1W O 0.0000 0.0000 0.3355(5) 0.102(2) Uani 1 4 d S
O1 O 0.19521(10) 0.19528(10) 0.2393(3) 0.1027(10) Uani 1 1 d U
O2 O 0.14979(9) 0.14970(9) 0.3502(2) 0.0720(8) Uani 1 1 d .
O3 O 0.04770(8) 0.04748(8) 0.1090(2) 0.0655(7) Uani 1 1 d .
C1 C 0.16296(19) 0.16312(19) 0.0000 0.0638(15) Uani 1 2 d S
H1A H 0.1850 0.1855 0.0000 0.077 Uiso 1 2 calc SR
C2 C 0.14704(12) 0.14699(12) 0.1166(3) 0.0551(9) Uani 1 1 d .
C3 C 0.11413(11) 0.11449(11) 0.1173(3) 0.0512(9) Uani 1 1 d .
H3A H 0.1028 0.1039 0.1969 0.061 Uiso 1 1 calc R
C4 C 0.09763(16) 0.09735(15) 0.0000 0.0494(12) Uani 1 2 d S
C5 C 0.06072(16) 0.06116(16) 0.0000 0.0517(13) Uani 1 2 d S
C6 C 0.16591(15) 0.16589(14) 0.2448(3) 0.0719(12) Uani 1 1 d .
N1 N 0.16859(18) 0.24615(17) 0.5000 0.0849(15) Uani 1 2 d SU
N2 N 0.16841(18) 0.75377(16) 0.5000 0.0829(15) Uani 1 2 d SU
N3 N 0.1761(4) 0.4598(3) 0.5702(12) 0.168(2) Uani 0.50 1 d PU
N4 N 0.1763(4) 0.5402(4) 0.5722(12) 0.168(3) Uani 0.50 1 d PU
C11 C 0.1346(3) 0.2630(3) 0.4461(10) 0.100(2) Uani 0.50 1 d PU
C12 C 0.1285(3) 0.3107(3) 0.4332(11) 0.115(3) Uani 0.50 1 d PU
C13 C 0.1608(3) 0.3384(3) 0.5000 0.126(2) Uani 1 2 d SU
C14 C 0.1960(4) 0.3201(3) 0.4406(11) 0.113(3) Uani 0.50 1 d PU
C15 C 0.2001(3) 0.2731(3) 0.4247(10) 0.096(2) Uani 0.50 1 d PU
C16 C 0.1899(5) 0.4154(4) 0.5961(15) 0.155(3) Uani 0.50 1 d PU
C17 C 0.1563(3) 0.3871(3) 0.5000 0.154(2) Uani 1 2 d SU
C18 C 0.1223(4) 0.4140(4) 0.5539(16) 0.166(2) Uani 0.50 1 d PU
C19 C 0.1344(4) 0.4607(3) 0.5000 0.172(2) Uani 1 2 d SU
C20 C 0.1040(6) 0.4996(5) 0.5944(18) 0.182(2) Uani 0.50 1 d PU
C21 C 0.1345(4) 0.5389(3) 0.5000 0.178(2) Uani 1 2 d SU
C22 C 0.1226(4) 0.5862(3) 0.5000 0.185(3) Uani 1 2 d SU
C23 C 0.1565(3) 0.6139(3) 0.5000 0.156(2) Uani 1 2 d SU
C24 C 0.1904(4) 0.5844(4) 0.4037(15) 0.149(3) Uani 0.50 1 d PU
C25 C 0.1344(3) 0.7365(3) 0.4480(10) 0.101(2) Uani 0.50 1 d PU
C26 C 0.1281(3) 0.6894(3) 0.4321(12) 0.119(3) Uani 0.50 1 d PU
C27 C 0.1608(3) 0.6614(3) 0.5000 0.130(2) Uani 1 2 d SU
C28 C 0.1957(4) 0.6791(3) 0.5598(11) 0.117(3) Uani 0.50 1 d PU
C29 C 0.2002(3) 0.7269(3) 0.5771(10) 0.099(2) Uani 0.50 1 d PU
C30 C 0.2361(5) 0.4058(5) 0.6618(17) 0.154(5) Uani 0.50 1 d PU
C31 C 0.2355(5) 0.5940(5) 0.3382(17) 0.153(5) Uani 0.50 1 d PU
C32 C 0.0653(5) 0.4997(5) 0.5000 0.201(3) Uani 1 2 d SU
C33 C 0.0779(6) 0.3996(5) 0.5997(17) 0.183(4) Uani 0.50 1 d PU
C34 C 0.0791(6) 0.6006(5) 0.3928(19) 0.209(6) Uani 0.50 1 d PU
F2 F 0.2452(3) 0.5007(3) 0.6298(12) 0.220(4) Uani 0.50 1 d PDU
B1 B 0.1967(5) 0.5000(7) 0.6427(15) 0.183(3) Uani 0.50 1 d PDU
F1 F 0.1900(5) 0.4998(4) 0.7847(13) 0.282(5) Uani 0.50 1 d PDU
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'
F F 0.0171 0.0103 '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'
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
O1W Zn1 O3 100.39(7) . 2
O1W Zn1 O3 100.39(7) . 4
O3 Zn1 O3 88.14(2) 2 4
O1W Zn1 O3 100.39(7) . .
O3 Zn1 O3 159.22(14) 2 .
O3 Zn1 O3 88.14(2) 4 .
O1W Zn1 O3 100.39(7) . 3
O3 Zn1 O3 88.14(2) 2 3
O3 Zn1 O3 159.22(14) 4 3
O3 Zn1 O3 88.14(2) . 3
O1W Zn1 Zn1 180.0 . 9
O3 Zn1 Zn1 79.61(7) 2 9
O3 Zn1 Zn1 79.61(7) 4 9
O3 Zn1 Zn1 79.61(7) . 9
O3 Zn1 Zn1 79.61(7) 3 9
O2 Zn2 O2 103.50(15) . 10_556
O2 Zn2 N1 111.72(12) . .
O2 Zn2 N1 111.72(12) 10_556 .
O2 Zn2 N2 111.67(12) . 3_655
O2 Zn2 N2 111.67(12) 10_556 3_655
N1 Zn2 N2 106.7(2) . 3_655
C6 O2 Zn2 109.5(2) . .
C5 O3 Zn1 127.1(3) . .
C2 C1 C2 121.0(5) 10 .
C1 C2 C3 119.8(3) . .
C1 C2 C6 119.3(3) . .
C3 C2 C6 120.9(3) . .
C2 C3 C4 120.2(3) . .
C3 C4 C3 118.9(4) . 10
C3 C4 C5 120.5(2) . .
C3 C4 C5 120.5(2) 10 .
O3 C5 O3 126.5(4) 10 .
O3 C5 C4 116.7(2) 10 .
O3 C5 C4 116.7(2) . .
O1 C6 O2 124.8(3) . .
O1 C6 C2 118.6(3) . .
O2 C6 C2 116.5(3) . .
C11 N1 C11 52.0(10) 10_556 .
C11 N1 C15 93.7(6) 10_556 10_556
C11 N1 C15 122.0(7) . 10_556
C11 N1 C15 122.0(7) 10_556 .
C11 N1 C15 93.7(6) . .
C15 N1 C15 64.0(8) 10_556 .
C11 N1 Zn2 120.8(5) 10_556 .
C11 N1 Zn2 120.8(5) . .
C15 N1 Zn2 116.9(5) 10_556 .
C15 N1 Zn2 116.9(5) . .
C25 N2 C25 50.2(10) 10_556 .
C25 N2 C29 121.6(7) 10_556 10_556
C25 N2 C29 93.9(6) . 10_556
C25 N2 C29 93.9(6) 10_556 .
C25 N2 C29 121.6(7) . .
C29 N2 C29 64.9(9) 10_556 .
C25 N2 Zn2 121.6(5) 10_556 11_566
C25 N2 Zn2 121.6(5) . 11_566
C29 N2 Zn2 116.5(5) 10_556 11_566
C29 N2 Zn2 116.5(5) . 11_566
C16 N3 N3 100.8(8) . 10_556
C16 N3 C19 111.4(10) . .
N3 N3 C19 59.9(6) 10_556 .
C16 N3 B1 121.5(12) . .
N3 N3 B1 118.8(8) 10_556 .
C19 N3 B1 125.0(10) . .
C24 N4 C21 111.9(10) 10_556 .
C24 N4 N4 100.1(8) 10_556 10_556
C21 N4 N4 59.3(5) . 10_556
C24 N4 B1 122.3(12) 10_556 .
C21 N4 B1 124.2(11) . .
N4 N4 B1 118.2(7) 10_556 .
C11 C11 N1 64.0(5) 10_556 .
C11 C11 C12 95.3(6) 10_556 .
N1 C11 C12 122.5(9) . .
C11 C11 C12 49.2(4) 10_556 10_556
N1 C11 C12 95.2(7) . 10_556
C12 C11 C12 46.1(8) . 10_556
C11 C11 C15 96.4(4) 10_556 .
N1 C11 C15 47.0(5) . .
C12 C11 C15 88.0(7) . .
C12 C11 C15 93.0(6) 10_556 .
C12 C12 C11 84.7(6) 10_556 .
C12 C12 C13 61.7(5) 10_556 .
C11 C12 C13 115.9(9) . .
C12 C12 C11 49.2(4) 10_556 10_556
C11 C12 C11 35.5(7) . 10_556
C13 C12 C11 93.2(7) . 10_556
C12 C12 C14 87.9(4) 10_556 .
C11 C12 C14 90.4(7) . .
C13 C12 C14 40.7(5) . .
C11 C12 C14 89.1(6) 10_556 .
C14 C13 C14 54.5(10) . 10_556
C14 C13 C12 94.3(7) . .
C14 C13 C12 120.6(8) 10_556 .
C14 C13 C12 120.6(8) . 10_556
C14 C13 C12 94.3(7) 10_556 10_556
C12 C13 C12 56.7(9) . 10_556
C14 C13 C17 118.9(8) . .
C14 C13 C17 118.9(8) 10_556 .
C12 C13 C17 120.5(7) . .
C12 C13 C17 120.5(7) 10_556 .
C14 C14 C13 62.8(5) 10_556 .
C14 C14 C15 96.6(6) 10_556 .
C13 C14 C15 121.8(9) . .
C14 C14 C15 45.5(4) 10_556 10_556
C13 C14 C15 91.1(7) . 10_556
C15 C14 C15 51.1(7) . 10_556
C14 C14 C12 92.1(4) 10_556 .
C13 C14 C12 45.0(5) . .
C15 C14 C12 86.8(7) . .
C15 C14 C12 89.4(6) 10_556 .
C14 C15 N1 115.5(8) . .
C14 C15 C15 83.4(6) . 10_556
N1 C15 C15 58.0(4) . 10_556
C14 C15 C14 37.9(7) . 10_556
N1 C15 C14 88.9(6) . 10_556
C15 C15 C14 45.5(4) 10_556 10_556
C14 C15 C11 93.0(7) . .
N1 C15 C11 39.2(4) . .
C15 C15 C11 83.6(4) 10_556 .
C14 C15 C11 88.3(6) 10_556 .
N3 C16 C30 120.7(11) . .
N3 C16 C17 101.1(10) . .
C30 C16 C17 134.8(11) . .
N3 C16 C16 79.2(8) . 10_556
C30 C16 C16 115.6(9) . 10_556
C17 C16 C16 53.1(5) . 10_556
C18 C17 C18 46.3(14) 10_556 .
C18 C17 C13 129.5(9) 10_556 .
C18 C17 C13 129.5(9) . .
C18 C17 C16 112.4(9) 10_556 .
C18 C17 C16 84.8(8) . .
C13 C17 C16 117.1(7) . .
C18 C17 C16 84.8(8) 10_556 10_556
C18 C17 C16 112.4(9) . 10_556
C13 C17 C16 117.1(7) . 10_556
C16 C17 C16 73.8(11) . 10_556
C18 C18 C17 66.9(7) 10_556 .
C18 C18 C33 108.6(10) 10_556 .
C17 C18 C33 127.3(11) . .
C18 C18 C19 69.0(6) 10_556 .
C17 C18 C19 101.9(10) . .
C33 C18 C19 126.3(12) . .
N3 C19 N3 60.2(11) . 10_556
N3 C19 C18 111.4(10) . 10_556
N3 C19 C18 90.3(8) 10_556 10_556
N3 C19 C18 90.3(8) . .
N3 C19 C18 111.4(10) 10_556 .
C18 C19 C18 42.1(12) 10_556 .
N3 C19 C20 137.2(10) . 10_556
N3 C19 C20 100.6(8) 10_556 10_556
C18 C19 C20 106.1(9) 10_556 10_556
C18 C19 C20 132.1(11) . 10_556
N3 C19 C20 100.6(8) . .
N3 C19 C20 137.2(10) 10_556 .
C18 C19 C20 132.1(11) 10_556 .
C18 C19 C20 106.1(9) . .
C20 C19 C20 66.5(12) 10_556 .
C32 C20 C19 92.4(11) . .
C32 C20 C21 92.4(11) . .
C19 C20 C21 82.6(9) . .
C32 C20 C20 50.0(8) . 10_556
C19 C20 C20 56.7(6) . 10_556
C21 C20 C20 56.9(6) . 10_556
N4 C21 N4 61.4(11) . 10_556
N4 C21 C22 100.5(9) . .
N4 C21 C22 100.5(9) 10_556 .
N4 C21 C20 137.7(10) . 10_556
N4 C21 C20 100.5(8) 10_556 10_556
C22 C21 C20 121.0(9) . 10_556
N4 C21 C20 100.5(8) . .
N4 C21 C20 137.7(10) 10_556 .
C22 C21 C20 121.0(9) . .
C20 C21 C20 66.2(12) 10_556 .
C23 C22 C21 115.2(11) . .
C23 C22 C34 114.7(8) . .
C21 C22 C34 114.7(8) . .
C23 C22 C34 114.7(8) . 10_556
C21 C22 C34 114.7(8) . 10_556
C34 C22 C34 77.5(14) . 10_556
C22 C23 C27 134.5(10) . .
C22 C23 C24 97.9(7) . 10_556
C27 C23 C24 118.0(7) . 10_556
C22 C23 C24 97.9(7) . .
C27 C23 C24 118.0(7) . .
C24 C23 C24 72.7(11) 10_556 .
N4 C24 C31 121.0(11) 10_556 .
N4 C24 C23 102.0(10) 10_556 .
C31 C24 C23 134.2(10) . .
N4 C24 C24 79.9(8) 10_556 10_556
C31 C24 C24 116.1(9) . 10_556
C23 C24 C24 53.7(5) . 10_556
C25 C25 N2 64.9(5) 10_556 .
C25 C25 C26 96.5(7) 10_556 .
N2 C25 C26 124.0(9) . .
C25 C25 C26 49.1(5) 10_556 10_556
N2 C25 C26 96.3(7) . 10_556
C26 C25 C26 47.4(8) . 10_556
C25 C25 C29 97.4(4) 10_556 10_556
N2 C25 C29 47.3(5) . 10_556
C26 C25 C29 88.5(7) . 10_556
C26 C25 C29 94.3(6) 10_556 10_556
C26 C26 C25 83.5(7) 10_556 .
C26 C26 C27 61.6(5) 10_556 .
C25 C26 C27 114.9(9) . .
C26 C26 C25 49.1(5) 10_556 10_556
C25 C26 C25 34.4(7) . 10_556
C27 C26 C25 92.8(7) . 10_556
C26 C26 C28 87.7(5) 10_556 10_556
C25 C26 C28 90.7(7) . 10_556
C27 C26 C28 40.1(5) . 10_556
C25 C26 C28 89.2(6) 10_556 10_556
C28 C27 C28 55.3(10) . 10_556
C28 C27 C23 118.1(8) . .
C28 C27 C23 118.1(8) 10_556 .
C28 C27 C26 94.4(7) . 10_556
C28 C27 C26 121.2(8) 10_556 10_556
C23 C27 C26 120.6(7) . 10_556
C28 C27 C26 121.2(8) . .
C28 C27 C26 94.4(7) 10_556 .
C23 C27 C26 120.6(7) . .
C26 C27 C26 56.8(10) 10_556 .
C28 C28 C27 62.3(5) 10_556 .
C28 C28 C29 97.0(6) 10_556 .
C27 C28 C29 121.8(9) . .
C28 C28 C29 45.5(4) 10_556 10_556
C27 C28 C29 90.7(7) . 10_556
C29 C28 C29 51.5(8) . 10_556
C28 C28 C26 92.3(5) 10_556 10_556
C27 C28 C26 45.5(5) . 10_556
C29 C28 C26 86.4(7) . 10_556
C29 C28 C26 89.3(6) 10_556 10_556
C28 C29 N2 114.4(8) . .
C28 C29 C29 83.0(6) . 10_556
N2 C29 C29 57.5(4) . 10_556
C28 C29 C25 92.1(7) . 10_556
N2 C29 C25 38.8(4) . 10_556
C29 C29 C25 82.6(4) 10_556 10_556
C28 C29 C28 37.4(8) . 10_556
N2 C29 C28 88.2(6) . 10_556
C29 C29 C28 45.5(4) 10_556 10_556
C25 C29 C28 87.0(6) 10_556 10_556
C20 C32 C20 80.1(16) . 10_556
C18 C33 C33 71.4(10) . 10_556
F2 B1 F1 103.0(13) . .
F2 B1 N4 110.1(13) . .
F1 B1 N4 114.6(14) . .
F2 B1 N3 111.5(13) . .
F1 B1 N3 114.8(14) . .
N4 B1 N3 103.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1W 1.938(5) .
Zn1 O3 2.025(2) 2
Zn1 O3 2.025(2) 4
Zn1 O3 2.025(2) .
Zn1 O3 2.025(2) 3
Zn1 Zn1 2.9464(12) 9
Zn2 O2 1.939(2) .
Zn2 O2 1.939(2) 10_556
Zn2 N1 2.026(5) .
Zn2 N2 2.027(5) 3_655
O1 C6 1.229(5) .
O2 C6 1.268(4) .
O3 C5 1.241(3) .
C1 C2 1.362(4) 10
C1 C2 1.362(4) .
C2 C3 1.369(5) .
C2 C6 1.524(5) .
C3 C4 1.385(4) .
C4 C3 1.385(4) 10
C4 C5 1.530(7) .
C5 O3 1.241(3) 10
N1 C11 1.249(10) 10_556
N1 C11 1.249(10) .
N1 C15 1.446(10) 10_556
N1 C15 1.446(10) .
N2 C25 1.246(10) 10_556
N2 C25 1.246(10) .
N2 C29 1.460(10) 10_556
N2 C29 1.460(10) .
N2 Zn2 2.027(5) 11_566
N3 C16 1.400(15) .
N3 N3 1.43(3) 10_556
N3 C19 1.424(14) .
N3 B1 1.53(2) .
N4 C24 1.396(15) 10_556
N4 C21 1.438(15) .
N4 N4 1.47(2) 10_556
N4 B1 1.52(2) .
C11 C11 1.10(2) 10_556
C11 C12 1.428(13) .
C11 C12 1.878(14) 10_556
C11 C15 1.972(14) .
C12 C12 1.36(2) 10_556
C12 C13 1.431(12) .
C12 C11 1.878(14) 10_556
C12 C14 2.018(14) .
C13 C14 1.320(12) .
C13 C14 1.320(12) 10_556
C13 C12 1.431(12) 10_556
C13 C17 1.447(12) .
C14 C14 1.21(2) 10_556
C14 C15 1.404(13) .
C14 C15 1.955(13) 10_556
C15 C15 1.53(2) 10_556
C15 C14 1.955(13) 10_556
C16 C30 1.550(19) .
C16 C17 1.626(15) .
C16 C16 1.95(3) 10_556
C17 C18 1.395(15) 10_556
C17 C18 1.395(15) .
C17 C16 1.626(15) 10_556
C18 C18 1.10(3) 10_556
C18 C33 1.46(2) .
C18 C19 1.528(14) .
C19 N3 1.424(14) 10_556
C19 C18 1.528(14) 10_556
C19 C20 1.750(19) 10_556
C19 C20 1.750(19) .
C20 C32 1.492(19) .
C20 C21 1.758(19) .
C20 C20 1.92(4) 10_556
C21 N4 1.438(15) 10_556
C21 C22 1.444(14) .
C21 C20 1.758(19) 10_556
C22 C23 1.294(14) .
C22 C34 1.741(19) .
C22 C34 1.741(19) 10_556
C23 C27 1.410(11) .
C23 C24 1.652(15) 10_556
C23 C24 1.652(15) .
C24 N4 1.396(15) 10_556
C24 C31 1.517(18) .
C24 C24 1.96(3) 10_556
C25 C25 1.06(2) 10_556
C25 C26 1.416(13) .
C25 C26 1.861(14) 10_556
C25 C29 1.983(14) 10_556
C26 C26 1.38(2) 10_556
C26 C27 1.450(12) .
C26 C25 1.861(14) 10_556
C26 C28 2.027(14) 10_556
C27 C28 1.310(13) .
C27 C28 1.310(13) 10_556
C27 C26 1.450(12) 10_556
C28 C28 1.22(2) 10_556
C28 C29 1.430(13) .
C28 C29 1.988(14) 10_556
C28 C26 2.027(14) 10_556
C29 C29 1.57(2) 10_556
C29 C25 1.983(14) 10_556
C29 C28 1.988(14) 10_556
C32 C20 1.492(19) 10_556
C33 C33 2.03(4) 10_556
F2 B1 1.439(15) .
B1 F1 1.458(15) .
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
_platon_squeeze_void_content
1 0.000 0.000 0.488 1024 150 ' '
2 0.000 0.500 0.250 27 5 ' '
3 0.000 0.500 0.750 27 5 ' '
4 0.500 0.500 -0.012 1024 150 ' '
5 0.500 0.000 0.250 27 5 ' '
6 0.500 0.000 0.750 27 5 ' '
