#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079846.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_4079846
loop_
_publ_author_name
'Mairychová, Barbora'
'Svoboda, Tomáš'
'Erben, Milan'
'R°užička, Aleš'
'Dostál, Libor'
'Jambor, Roman'
_publ_section_title
;
 Intramolecularly Coordinated Group 14 and 15 Chalcogenites
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              157
_journal_paper_doi               10.1021/om3009553
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C36 H57 Bi3 N6 O9 Se3, 4.5(C H2 Cl2)'
_chemical_formula_sum            'C40.5 H66 Bi3 Cl9 N6 O9 Se3'
_chemical_formula_weight         1963.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 110.31(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5721(9)
_cell_length_b                   11.1490(7)
_cell_length_c                   22.5468(9)
_cell_measurement_reflns_used    28042
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     5321.3(8)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27800
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.459
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3708
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.911
_refine_diff_density_min         -3.983
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0452
_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)+(0.0678P)²+9.3766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                5379
_reflns_number_total             6365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3009553_si_002.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/m'
_cod_original_formula_sum        'C40.50 H66 Bi3 Cl9 N6 O9 Se3'
_cod_database_code               4079846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Bi1 Bi 0.265953(16) 0.0000 0.156011(15) 0.01823(10) Uani 1 2 d S
Bi2 Bi 0.473507(16) 0.0000 0.240886(18) 0.02258(11) Uani 1 2 d S
Bi3 Bi 0.353950(15) 0.0000 0.355816(15) 0.01841(10) Uani 1 2 d S
Se3 Se 0.20010(4) 0.0000 0.27128(4) 0.0210(2) Uani 1 2 d S
Se2 Se 0.51483(4) 0.0000 0.39496(5) 0.0255(2) Uani 1 2 d S
Se1 Se 0.37384(5) 0.0000 0.08846(5) 0.0276(2) Uani 1 2 d S
O4 O 0.4557(3) 0.0000 0.4244(3) 0.0297(17) Uani 1 2 d S
C5 C 0.2134(3) -0.2232(6) 0.0583(3) 0.0228(14) Uani 1 1 d .
H5A H 0.1855 -0.2894 0.0388 0.027 Uiso 1 1 d R
H5B H 0.2540 -0.2387 0.0540 0.027 Uiso 1 1 d R
C4 C 0.1290(6) 0.0000 -0.0711(4) 0.033(3) Uani 1 2 d S
H4 H 0.1038 0.0000 -0.1137 0.039 Uiso 1 2 calc SR
O6 O 0.1803(3) 0.0000 0.1914(3) 0.0312(17) Uani 1 2 d S
O5 O 0.2510(2) -0.1155(4) 0.2957(2) 0.0264(11) Uani 1 1 d .
C3 C 0.1477(3) -0.1091(7) -0.0396(3) 0.0275(15) Uani 1 1 d .
H3 H 0.1355 -0.1813 -0.0609 0.033 Uiso 1 1 d R
C15 C 0.3229(4) 0.0000 0.4384(4) 0.024(2) Uani 1 2 d S
O3 O 0.4959(3) 0.1148(5) 0.3429(3) 0.0330(12) Uani 1 1 d .
C19 C 0.3176(3) 0.2233(7) 0.4305(3) 0.0287(16) Uani 1 1 d .
H19A H 0.2756 0.2344 0.3995 0.034 Uiso 1 1 d R
H19B H 0.3271 0.2912 0.4591 0.034 Uiso 1 1 d R
N1 N 0.2224(3) -0.2171(5) 0.1260(3) 0.0228(12) Uani 1 1 d .
C21 C 0.4287(3) 0.2421(7) 0.4481(4) 0.0313(17) Uani 1 1 d .
H21A H 0.4304 0.3258 0.4586 0.038 Uiso 1 1 d R
H21B H 0.4622 0.2234 0.4326 0.038 Uiso 1 1 d R
H21C H 0.4335 0.1951 0.4851 0.038 Uiso 1 1 d R
C12 C 0.5732(3) 0.2226(7) 0.2704(4) 0.0294(16) Uani 1 1 d .
H12A H 0.5719 0.2346 0.3125 0.035 Uiso 1 1 d R
H12B H 0.5951 0.2903 0.2605 0.035 Uiso 1 1 d R
C16 C 0.3181(3) 0.1090(8) 0.4665(3) 0.0304(17) Uani 1 1 d .
C6 C 0.1621(4) -0.2362(7) 0.1348(4) 0.0313(17) Uani 1 1 d .
H6A H 0.1466 -0.3158 0.1221 0.038 Uiso 1 1 d R
H6B H 0.1329 -0.1788 0.1086 0.038 Uiso 1 1 d R
H6C H 0.1661 -0.2237 0.1782 0.038 Uiso 1 1 d R
C18 C 0.3061(5) 0.0000 0.5542(5) 0.041(3) Uani 1 2 d S
H18 H 0.3026 0.0000 0.5941 0.049 Uiso 1 2 calc SR
N2 N 0.5084(3) 0.2165(6) 0.2239(3) 0.0287(13) Uani 1 1 d .
C13 C 0.5104(4) 0.2350(8) 0.1589(4) 0.044(2) Uani 1 1 d .
H13A H 0.5165 0.3187 0.1530 0.053 Uiso 1 1 d R
H13B H 0.4712 0.2091 0.1282 0.053 Uiso 1 1 d R
H13C H 0.5446 0.1899 0.1538 0.053 Uiso 1 1 d R
N3 N 0.3656(3) 0.2176(5) 0.4000(3) 0.0231(12) Uani 1 1 d .
C2 C 0.1858(3) -0.1082(7) 0.0235(3) 0.0222(14) Uani 1 1 d .
O1 O 0.3455(2) 0.1148(5) 0.1195(3) 0.0320(12) Uani 1 1 d .
C17 C 0.3086(4) 0.1059(9) 0.5249(4) 0.040(2) Uani 1 1 d .
H17 H 0.3055 0.1781 0.5442 0.049 Uiso 1 1 d R
C14 C 0.4674(4) 0.3070(7) 0.2386(5) 0.048(2) Uani 1 1 d .
H14A H 0.4927 0.3738 0.2600 0.058 Uiso 1 1 d R
H14B H 0.4471 0.2716 0.2654 0.058 Uiso 1 1 d R
H14C H 0.4358 0.3343 0.2002 0.058 Uiso 1 1 d R
C7 C 0.2688(4) -0.3055(8) 0.1619(4) 0.0368(19) Uani 1 1 d .
H7A H 0.3082 -0.2918 0.1556 0.055 Uiso 1 1 calc R
H7B H 0.2538 -0.3847 0.1477 0.055 Uiso 1 1 calc R
H7C H 0.2748 -0.2980 0.2061 0.055 Uiso 1 1 calc R
C20 C 0.3528(4) 0.3065(8) 0.3488(4) 0.0367(19) Uani 1 1 d .
H20A H 0.3181 0.2816 0.3123 0.044 Uiso 1 1 d R
H20B H 0.3896 0.3186 0.3374 0.044 Uiso 1 1 d R
H20C H 0.3421 0.3802 0.3648 0.044 Uiso 1 1 d R
O2 O 0.4526(4) 0.0000 0.1311(4) 0.039(2) Uani 1 2 d S
C11 C 0.7057(4) 0.0000 0.2858(4) 0.023(2) Uani 1 2 d S
H11 H 0.7485 0.0000 0.2915 0.027 Uiso 1 2 calc SR
C1 C 0.2049(4) 0.0000 0.0552(4) 0.0170(18) Uani 1 2 d S
C10 C 0.6735(3) 0.1091(7) 0.2815(3) 0.0262(15) Uani 1 1 d .
H10 H 0.6951 0.1816 0.2868 0.031 Uiso 1 1 d R
C9 C 0.6087(3) 0.1094(6) 0.2701(3) 0.0239(14) Uani 1 1 d .
C8 C 0.5772(5) 0.0000 0.2628(5) 0.027(2) Uani 1 2 d S
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'
Bi Bi -4.1077 10.2566 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.090
-1 1 0 0.063
1 0 0 0.047
0 0 -1 0.013
0 0 1 0.053
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
C1 Bi1 O6 93.2(3) . .
C1 Bi1 O1 85.7(2) . 6
O6 Bi1 O1 149.99(12) . 6
C1 Bi1 O1 85.7(2) . .
O6 Bi1 O1 149.99(12) . .
O1 Bi1 O1 59.9(2) 6 .
C1 Bi1 N1 71.90(13) . 6
O6 Bi1 N1 78.84(14) . 6
O1 Bi1 N1 128.49(18) 6 6
O1 Bi1 N1 72.35(18) . 6
C1 Bi1 N1 71.90(13) . .
O6 Bi1 N1 78.84(14) . .
O1 Bi1 N1 72.35(18) 6 .
O1 Bi1 N1 128.49(18) . .
N1 Bi1 N1 135.8(3) 6 .
C8 Bi2 O2 92.6(3) . .
C8 Bi2 O3 86.3(3) . .
O2 Bi2 O3 149.51(12) . .
C8 Bi2 O3 86.3(3) . 6
O2 Bi2 O3 149.51(12) . 6
O3 Bi2 O3 60.9(2) . 6
C8 Bi2 N2 71.54(14) . .
O2 Bi2 N2 78.83(16) . .
O3 Bi2 N2 71.91(19) . .
O3 Bi2 N2 128.87(19) 6 .
C8 Bi2 N2 71.54(14) . 6
O2 Bi2 N2 78.83(16) . 6
O3 Bi2 N2 128.87(19) . 6
O3 Bi2 N2 71.91(19) 6 6
N2 Bi2 N2 135.5(3) . 6
C8 Bi2 Se2 82.8(3) . .
O2 Bi2 Se2 175.35(18) . .
O3 Bi2 Se2 30.58(12) . .
O3 Bi2 Se2 30.58(12) 6 .
N2 Bi2 Se2 99.60(15) . .
N2 Bi2 Se2 99.60(15) 6 .
C15 Bi3 O4 88.1(3) . .
C15 Bi3 O5 87.2(2) . .
O4 Bi3 O5 149.80(11) . .
C15 Bi3 O5 87.2(2) . 6
O4 Bi3 O5 149.80(11) . 6
O5 Bi3 O5 59.6(2) . 6
C15 Bi3 N3 72.29(13) . .
O4 Bi3 N3 78.23(14) . .
O5 Bi3 N3 128.12(17) . .
O5 Bi3 N3 71.93(16) 6 .
C15 Bi3 N3 72.29(13) . 6
O4 Bi3 N3 78.23(13) . 6
O5 Bi3 N3 71.93(16) . 6
O5 Bi3 N3 128.12(17) 6 6
N3 Bi3 N3 137.7(3) . 6
O5 Se3 O5 99.6(3) 6 .
O5 Se3 O6 104.2(2) 6 .
O5 Se3 O6 104.2(2) . .
O4 Se2 O3 103.3(2) . 6
O4 Se2 O3 103.3(2) . .
O3 Se2 O3 98.6(4) 6 .
O4 Se2 Bi2 116.5(2) . .
O3 Se2 Bi2 49.54(18) 6 .
O3 Se2 Bi2 49.54(18) . .
O1 Se1 O1 98.6(4) . 6
O1 Se1 O2 103.7(2) . .
O1 Se1 O2 103.7(2) 6 .
Se2 O4 Bi3 118.8(3) . .
N1 C5 C2 112.4(5) . .
N1 C5 H5A 109.7 . .
C2 C5 H5A 109.0 . .
N1 C5 H5B 108.4 . .
C2 C5 H5B 109.4 . .
H5A C5 H5B 107.8 . .
C3 C4 C3 120.8(9) 6 .
C3 C4 H4 119.6 6 .
C3 C4 H4 119.6 . .
Se3 O6 Bi1 114.7(3) . .
Se3 O5 Bi3 100.2(2) . .
C2 C3 C4 119.1(7) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C16 C15 C16 121.7(9) . 6
C16 C15 Bi3 118.8(4) . .
C16 C15 Bi3 118.8(4) 6 .
Se2 O3 Bi2 99.9(2) . .
N3 C19 C16 110.3(6) . .
N3 C19 H19A 111.4 . .
C16 C19 H19A 108.5 . .
N3 C19 H19B 108.5 . .
C16 C19 H19B 110.0 . .
H19A C19 H19B 108.2 . .
C6 N1 C7 110.5(6) . .
C6 N1 C5 109.6(5) . .
C7 N1 C5 111.0(6) . .
C6 N1 Bi1 112.7(4) . .
C7 N1 Bi1 110.4(4) . .
C5 N1 Bi1 102.4(4) . .
N3 C21 H21A 107.7 . .
N3 C21 H21B 111.8 . .
H21A C21 H21B 109.5 . .
N3 C21 H21C 108.8 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C12 C9 111.0(6) . .
N2 C12 H12A 110.1 . .
C9 C12 H12A 108.6 . .
N2 C12 H12B 109.4 . .
C9 C12 H12B 109.7 . .
H12A C12 H12B 108.0 . .
C15 C16 C17 117.7(8) . .
C15 C16 C19 118.6(6) . .
C17 C16 C19 123.4(8) . .
N1 C6 H6A 110.7 . .
N1 C6 H6B 107.0 . .
H6A C6 H6B 109.5 . .
N1 C6 H6C 110.7 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C17 C18 C17 119.9(10) 6 .
C17 C18 H18 120.0 6 .
C17 C18 H18 120.0 . .
C12 N2 C14 110.6(7) . .
C12 N2 C13 109.2(6) . .
C14 N2 C13 111.1(7) . .
C12 N2 Bi2 102.4(4) . .
C14 N2 Bi2 110.6(5) . .
C13 N2 Bi2 112.6(5) . .
N2 C13 H13A 108.9 . .
N2 C13 H13B 109.3 . .
H13A C13 H13B 109.5 . .
N2 C13 H13C 110.1 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 N3 C20 111.1(6) . .
C19 N3 C21 109.1(5) . .
C20 N3 C21 109.0(6) . .
C19 N3 Bi3 103.1(4) . .
C20 N3 Bi3 111.2(5) . .
C21 N3 Bi3 113.3(4) . .
C3 C2 C1 120.3(7) . .
C3 C2 C5 121.4(6) . .
C1 C2 C5 118.0(6) . .
Se1 O1 Bi1 99.4(2) . .
C18 C17 C16 121.4(9) . .
C18 C17 H17 119.9 . .
C16 C17 H17 118.6 . .
N2 C14 H14A 109.3 . .
N2 C14 H14B 109.4 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.7 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C20 H20A 111.0 . .
N3 C20 H20B 110.6 . .
H20A C20 H20B 109.5 . .
N3 C20 H20C 106.8 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Se1 O2 Bi2 112.6(4) . .
C10 C11 C10 120.3(8) . 6
C10 C11 H11 119.8 . .
C10 C11 H11 119.8 6 .
C2 C1 C2 120.2(8) . 6
C2 C1 Bi1 119.9(4) . .
C2 C1 Bi1 119.9(4) 6 .
C9 C10 C11 120.0(7) . .
C9 C10 H10 119.5 . .
C11 C10 H10 120.6 . .
C8 C9 C10 118.7(7) . .
C8 C9 C12 119.1(6) . .
C10 C9 C12 122.1(6) . .
C9 C8 C9 122.3(9) . 6
C9 C8 Bi2 118.9(5) . .
C9 C8 Bi2 118.9(5) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 C1 2.212(8) .
Bi1 O6 2.334(7) .
Bi1 O1 2.562(5) 6
Bi1 O1 2.562(5) .
Bi1 N1 2.613(6) 6
Bi1 N1 2.613(6) .
Bi2 C8 2.219(10) .
Bi2 O2 2.353(8) .
Bi2 O3 2.525(5) .
Bi2 O3 2.525(5) 6
Bi2 N2 2.608(6) .
Bi2 N2 2.608(6) 6
Bi2 Se2 3.2693(11) .
Bi3 C15 2.205(9) .
Bi3 O4 2.281(6) .
Bi3 O5 2.591(5) .
Bi3 O5 2.591(5) 6
Bi3 N3 2.601(6) .
Bi3 N3 2.601(6) 6
Se3 O5 1.686(5) 6
Se3 O5 1.686(5) .
Se3 O6 1.698(7) .
Se2 O4 1.684(7) .
Se2 O3 1.688(5) 6
Se2 O3 1.688(5) .
Se1 O1 1.687(6) .
Se1 O1 1.687(6) 6
Se1 O2 1.702(8) .
C5 N1 1.470(8) .
C5 C2 1.518(10) .
C5 H5A 0.9700 .
C5 H5B 0.9699 .
C4 C3 1.398(9) 6
C4 C3 1.398(9) .
C4 H4 0.9300 .
C3 C2 1.384(9) .
C3 H3 0.9301 .
C15 C16 1.392(9) .
C15 C16 1.392(9) 6
C19 N3 1.471(9) .
C19 C16 1.509(11) .
C19 H19A 0.9700 .
C19 H19B 0.9701 .
N1 C6 1.458(9) .
N1 C7 1.461(10) .
C21 N3 1.485(9) .
C21 H21A 0.9600 .
C21 H21B 0.9598 .
C21 H21C 0.9600 .
C12 N2 1.475(9) .
C12 C9 1.497(10) .
C12 H12A 0.9700 .
C12 H12B 0.9699 .
C16 C17 1.405(10) .
C6 H6A 0.9600 .
C6 H6B 0.9599 .
C6 H6C 0.9601 .
C18 C17 1.364(11) 6
C18 C17 1.364(11) .
C18 H18 0.9300 .
N2 C14 1.484(11) .
N2 C13 1.497(11) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9599 .
N3 C20 1.472(10) .
C2 C1 1.391(8) .
C17 H17 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9599 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C20 H20A 0.9601 .
C20 H20B 0.9602 .
C20 H20C 0.9599 .
C11 C10 1.402(9) .
C11 C10 1.402(9) 6
C11 H11 0.9300 .
C1 C2 1.391(8) 6
C10 C9 1.394(10) .
C10 H10 0.9299 .
C9 C8 1.393(8) .
C8 C9 1.393(8) 6
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 0.000 -0.070 0.000 234.9 168.1
2 0.500 -0.034 0.000 234.9 168.1
3 0.739 0.000 0.044 5.7 0.7
4 1.000 0.000 0.500 311.9 211.5
5 0.261 0.000 0.956 5.4 0.0
6 0.500 0.500 0.500 311.9 211.5
7 0.239 0.500 0.044 5.7 0.7
8 0.761 0.500 0.956 5.4 0.0
