#------------------------------------------------------------------------------
#$Date: 2018-09-10 05:06:28 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/80/7118002.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_7118002
loop_
_publ_author_name
'Schickedanz, Kai'
'Trageser, Timo'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 A boron-doped helicene as a highly soluble, benchtop-stable green emitter
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   87
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              15808
_journal_page_last               15810
_journal_paper_doi               10.1039/c5cc07208e
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C31 H20 B N'
_chemical_formula_sum            'C31 H20 B N'
_chemical_formula_weight         417.29
_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_Hall           'F -4a 2 3'
_space_group_name_H-M_alt        'F -4 3 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            192
_cell_length_a                   48.2907(17)
_cell_length_b                   48.2907(17)
_cell_length_c                   48.2907(17)
_cell_measurement_reflns_used    20434
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      1.88
_cell_volume                     112614(7)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            66865
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.486
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             41856
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
; 
 Flack x determined using 1674 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.9(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5161
_reflns_number_total             8695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7117998
_cod_data_source_file            c5cc07208e2-3.cif
_cod_data_source_block           wa2143_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'cubic ' changed to 'cubic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'multi-scan ' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_original_cell_volume        112614(12)
_cod_database_code               7118002
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, -z'
4 'x, -y, -z'
5 'z, x, y'
6 'z, -x, -y'
7 '-z, -x, y'
8 '-z, x, -y'
9 'y, z, x'
10 '-y, z, -x'
11 'y, -z, -x'
12 '-y, -z, x'
13 'y+1/2, x+1/2, z+1/2'
14 '-y+1/2, -x+1/2, z+1/2'
15 'y+1/2, -x+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'
17 'x+1/2, z+1/2, y+1/2'
18 '-x+1/2, z+1/2, -y+1/2'
19 '-x+1/2, -z+1/2, y+1/2'
20 'x+1/2, -z+1/2, -y+1/2'
21 'z+1/2, y+1/2, x+1/2'
22 'z+1/2, -y+1/2, -x+1/2'
23 '-z+1/2, y+1/2, -x+1/2'
24 '-z+1/2, -y+1/2, x+1/2'
25 'x, y+1/2, z+1/2'
26 '-x, -y+1/2, z+1/2'
27 '-x, y+1/2, -z+1/2'
28 'x, -y+1/2, -z+1/2'
29 'z, x+1/2, y+1/2'
30 'z, -x+1/2, -y+1/2'
31 '-z, -x+1/2, y+1/2'
32 '-z, x+1/2, -y+1/2'
33 'y, z+1/2, x+1/2'
34 '-y, z+1/2, -x+1/2'
35 'y, -z+1/2, -x+1/2'
36 '-y, -z+1/2, x+1/2'
37 'y+1/2, x+1, z+1'
38 '-y+1/2, -x+1, z+1'
39 'y+1/2, -x+1, -z+1'
40 '-y+1/2, x+1, -z+1'
41 'x+1/2, z+1, y+1'
42 '-x+1/2, z+1, -y+1'
43 '-x+1/2, -z+1, y+1'
44 'x+1/2, -z+1, -y+1'
45 'z+1/2, y+1, x+1'
46 'z+1/2, -y+1, -x+1'
47 '-z+1/2, y+1, -x+1'
48 '-z+1/2, -y+1, x+1'
49 'x+1/2, y, z+1/2'
50 '-x+1/2, -y, z+1/2'
51 '-x+1/2, y, -z+1/2'
52 'x+1/2, -y, -z+1/2'
53 'z+1/2, x, y+1/2'
54 'z+1/2, -x, -y+1/2'
55 '-z+1/2, -x, y+1/2'
56 '-z+1/2, x, -y+1/2'
57 'y+1/2, z, x+1/2'
58 '-y+1/2, z, -x+1/2'
59 'y+1/2, -z, -x+1/2'
60 '-y+1/2, -z, x+1/2'
61 'y+1, x+1/2, z+1'
62 '-y+1, -x+1/2, z+1'
63 'y+1, -x+1/2, -z+1'
64 '-y+1, x+1/2, -z+1'
65 'x+1, z+1/2, y+1'
66 '-x+1, z+1/2, -y+1'
67 '-x+1, -z+1/2, y+1'
68 'x+1, -z+1/2, -y+1'
69 'z+1, y+1/2, x+1'
70 'z+1, -y+1/2, -x+1'
71 '-z+1, y+1/2, -x+1'
72 '-z+1, -y+1/2, x+1'
73 'x+1/2, y+1/2, z'
74 '-x+1/2, -y+1/2, z'
75 '-x+1/2, y+1/2, -z'
76 'x+1/2, -y+1/2, -z'
77 'z+1/2, x+1/2, y'
78 'z+1/2, -x+1/2, -y'
79 '-z+1/2, -x+1/2, y'
80 '-z+1/2, x+1/2, -y'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, z+1/2, -x'
83 'y+1/2, -z+1/2, -x'
84 '-y+1/2, -z+1/2, x'
85 'y+1, x+1, z+1/2'
86 '-y+1, -x+1, z+1/2'
87 'y+1, -x+1, -z+1/2'
88 '-y+1, x+1, -z+1/2'
89 'x+1, z+1, y+1/2'
90 '-x+1, z+1, -y+1/2'
91 '-x+1, -z+1, y+1/2'
92 'x+1, -z+1, -y+1/2'
93 'z+1, y+1, x+1/2'
94 'z+1, -y+1, -x+1/2'
95 '-z+1, y+1, -x+1/2'
96 '-z+1, -y+1, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.88631(13) 0.50013(13) 0.13939(13) 0.0425(15) Uani 1 1 d . . . . .
C1 C 0.86808(12) 0.51561(10) 0.16214(11) 0.0422(13) Uani 1 1 d . . . . .
C2 C 0.84118(12) 0.52351(11) 0.15451(11) 0.0444(13) Uani 1 1 d . . . . .
C3 C 0.82380(15) 0.53553(13) 0.17417(13) 0.0588(17) Uani 1 1 d . . . . .
H3 H 0.8054 0.5406 0.1693 0.071 Uiso 1 1 calc R U . . .
C4 C 0.83316(16) 0.54004(14) 0.20054(13) 0.0671(19) Uani 1 1 d . . . . .
H4 H 0.8209 0.5472 0.2141 0.081 Uiso 1 1 calc R U . . .
C5 C 0.86010(16) 0.53440(13) 0.20756(12) 0.0623(18) Uani 1 1 d . . . . .
H5 H 0.8665 0.5389 0.2256 0.075 Uiso 1 1 calc R U . . .
C6 C 0.87854(13) 0.52199(12) 0.18837(12) 0.0498(15) Uani 1 1 d . . . . .
C11 C 0.88193(12) 0.51576(11) 0.11012(11) 0.0455(14) Uani 1 1 d . . . . .
C12 C 0.85388(12) 0.52281(10) 0.10385(11) 0.0452(13) Uani 1 1 d . . . . .
C13 C 0.83251(12) 0.52211(11) 0.12498(12) 0.0462(14) Uani 1 1 d . . . . .
C14 C 0.80531(13) 0.52431(13) 0.11664(14) 0.0594(17) Uani 1 1 d . . . . .
H14 H 0.7909 0.5227 0.1300 0.071 Uiso 1 1 calc R U . . .
C15 C 0.79854(14) 0.52886(13) 0.08873(15) 0.0633(18) Uani 1 1 d . . . . .
H15 H 0.7796 0.5291 0.0834 0.076 Uiso 1 1 calc R U . . .
C16 C 0.81815(16) 0.53292(14) 0.06919(15) 0.0667(19) Uani 1 1 d . . . . .
H16 H 0.8130 0.5376 0.0508 0.080 Uiso 1 1 calc R U . . .
C17 C 0.84615(14) 0.53020(11) 0.07645(12) 0.0509(15) Uani 1 1 d . . . . .
C18 C 0.86814(17) 0.53443(13) 0.05693(13) 0.0648(18) Uani 1 1 d . . . . .
H18 H 0.8636 0.5402 0.0387 0.078 Uiso 1 1 calc R U . . .
C19 C 0.89449(15) 0.53062(13) 0.06349(14) 0.0629(17) Uani 1 1 d . . . . .
H19 H 0.9086 0.5348 0.0504 0.075 Uiso 1 1 calc R U . . .
C20 C 0.90173(14) 0.52028(12) 0.09007(13) 0.0559(16) Uani 1 1 d . . . . .
H20 H 0.9206 0.5164 0.0941 0.067 Uiso 1 1 calc R U . . .
C21 C 0.91728(12) 0.49347(11) 0.14998(13) 0.0513(15) Uani 1 1 d . . . . .
C22 C 0.92579(13) 0.50171(12) 0.17724(13) 0.0550(16) Uani 1 1 d . . . . .
C23 C 0.90751(14) 0.51606(13) 0.19565(13) 0.0571(17) Uani 1 1 d . . . . .
C24 C 0.91769(17) 0.52341(15) 0.22174(15) 0.077(2) Uani 1 1 d . . . . .
H24 H 0.9061 0.5335 0.2339 0.092 Uiso 1 1 calc R U . . .
C25 C 0.9442(2) 0.5164(2) 0.2305(2) 0.100(3) Uani 1 1 d . . . . .
H25 H 0.9503 0.5219 0.2484 0.120 Uiso 1 1 calc R U . . .
C26 C 0.96134(19) 0.50212(19) 0.2142(2) 0.089(3) Uani 1 1 d . . . . .
H26 H 0.9791 0.4968 0.2208 0.106 Uiso 1 1 calc R U . . .
C27 C 0.95278(15) 0.49468(15) 0.18646(17) 0.071(2) Uani 1 1 d . . . . .
C28 C 0.97055(15) 0.47952(16) 0.1693(2) 0.083(3) Uani 1 1 d . . . . .
H28 H 0.9885 0.4748 0.1757 0.099 Uiso 1 1 calc R U . . .
C29 C 0.96228(14) 0.47129(14) 0.1433(2) 0.082(3) Uani 1 1 d . . . . .
H29 H 0.9744 0.4610 0.1318 0.099 Uiso 1 1 calc R U . . .
C30 C 0.93543(12) 0.47841(12) 0.13396(16) 0.0619(18) Uani 1 1 d . . . . .
H30 H 0.9298 0.4726 0.1160 0.074 Uiso 1 1 calc R U . . .
N31 N 0.87184(9) 0.46839(9) 0.13542(9) 0.0414(11) Uani 1 1 d . . . . .
C32 C 0.86746(12) 0.45331(11) 0.15826(13) 0.0496(15) Uani 1 1 d . . . . .
H32 H 0.8715 0.4613 0.1758 0.060 Uiso 1 1 calc R U . . .
C33 C 0.85725(13) 0.42667(13) 0.15734(15) 0.0591(17) Uani 1 1 d . . . . .
H33 H 0.8547 0.4164 0.1740 0.071 Uiso 1 1 calc R U . . .
C34 C 0.85080(14) 0.41504(13) 0.13215(16) 0.0648(18) Uani 1 1 d . . . . .
H34 H 0.8433 0.3969 0.1310 0.078 Uiso 1 1 calc R U . . .
C35 C 0.85544(14) 0.43047(13) 0.10853(15) 0.0652(18) Uani 1 1 d . . . . .
H35 H 0.8516 0.4228 0.0908 0.078 Uiso 1 1 calc R U . . .
C36 C 0.86572(13) 0.45699(13) 0.11076(13) 0.0551(16) Uani 1 1 d . . . . .
H36 H 0.8686 0.4675 0.0944 0.066 Uiso 1 1 calc R U . . .
B1A B 0.75411(12) 0.61885(13) 0.13581(14) 0.0430(15) Uani 1 1 d . . . . .
C1A C 0.73930(11) 0.59567(12) 0.11788(12) 0.0475(14) Uani 1 1 d . . . . .
C2A C 0.72867(11) 0.60328(12) 0.09163(13) 0.0537(16) Uani 1 1 d . . . . .
C3A C 0.71821(13) 0.58291(18) 0.07382(16) 0.076(2) Uani 1 1 d . . . . .
H3A H 0.7109 0.5876 0.0561 0.091 Uiso 1 1 calc R U . . .
C4A C 0.71887(16) 0.55526(17) 0.0831(2) 0.091(3) Uani 1 1 d . . . . .
H4A H 0.7131 0.5409 0.0709 0.110 Uiso 1 1 calc R U . . .
C5A C 0.72749(15) 0.54850(16) 0.10911(19) 0.078(2) Uani 1 1 d . . . . .
H5A H 0.7267 0.5297 0.1149 0.094 Uiso 1 1 calc R U . . .
C6A C 0.73720(12) 0.56805(12) 0.12695(15) 0.0558(17) Uani 1 1 d . . . . .
C11A C 0.73694(11) 0.64756(12) 0.13247(12) 0.0474(14) Uani 1 1 d . . . . .
C12A C 0.72668(11) 0.65368(12) 0.10520(13) 0.0497(14) Uani 1 1 d . . . . .
C13A C 0.72612(12) 0.63286(14) 0.08344(13) 0.0551(15) Uani 1 1 d . . . . .
C14A C 0.71955(12) 0.64122(16) 0.05716(15) 0.0656(18) Uani 1 1 d . . . . .
H14A H 0.7200 0.6279 0.0427 0.079 Uiso 1 1 calc R U . . .
C15A C 0.71228(14) 0.6683(2) 0.05064(17) 0.082(2) Uani 1 1 d . . . . .
H15A H 0.7093 0.6736 0.0319 0.098 Uiso 1 1 calc R U . . .
C16A C 0.70937(14) 0.68748(18) 0.07163(16) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.7028 0.7055 0.0675 0.090 Uiso 1 1 calc R U . . .
C17A C 0.71610(13) 0.68052(13) 0.09896(15) 0.0608(18) Uani 1 1 d . . . . .
C18A C 0.71223(14) 0.69956(15) 0.12098(17) 0.0695(19) Uani 1 1 d . . . . .
H18A H 0.7047 0.7173 0.1173 0.083 Uiso 1 1 calc R U . . .
C19A C 0.71930(13) 0.69245(13) 0.14734(16) 0.0645(18) Uani 1 1 d . . . . .
H19A H 0.7156 0.7049 0.1621 0.077 Uiso 1 1 calc R U . . .
C20A C 0.73214(12) 0.66667(12) 0.15289(14) 0.0549(16) Uani 1 1 d . . . . .
H20A H 0.7376 0.6625 0.1713 0.066 Uiso 1 1 calc R U . . .
C21A C 0.76221(12) 0.60815(12) 0.16616(12) 0.0497(15) Uani 1 1 d . . . . .
C22A C 0.75698(12) 0.57993(13) 0.17405(14) 0.0557(16) Uani 1 1 d . . . . .
C23A C 0.74545(13) 0.56041(13) 0.15548(16) 0.0642(18) Uani 1 1 d . . . . .
C24A C 0.74075(15) 0.53321(15) 0.1654(2) 0.085(3) Uani 1 1 d . . . . .
H24A H 0.7325 0.5200 0.1534 0.101 Uiso 1 1 calc R U . . .
C25A C 0.7477(2) 0.5252(2) 0.1920(2) 0.104(4) Uani 1 1 d . . . . .
H25A H 0.7445 0.5066 0.1978 0.125 Uiso 1 1 calc R U . . .
C26A C 0.7590(2) 0.5433(2) 0.2098(2) 0.105(3) Uani 1 1 d . . . . .
H26A H 0.7636 0.5374 0.2279 0.126 Uiso 1 1 calc R U . . .
C27A C 0.76398(14) 0.57107(17) 0.20190(16) 0.070(2) Uani 1 1 d . . . . .
C28A C 0.77487(15) 0.5902(2) 0.22079(16) 0.080(2) Uani 1 1 d . . . . .
H28A H 0.7786 0.5847 0.2393 0.096 Uiso 1 1 calc R U . . .
C29A C 0.78015(13) 0.61662(19) 0.21268(15) 0.077(2) Uani 1 1 d . . . . .
H29A H 0.7879 0.6293 0.2255 0.092 Uiso 1 1 calc R U . . .
C30A C 0.77428(12) 0.62540(15) 0.18554(13) 0.0604(17) Uani 1 1 d . . . . .
H30A H 0.7788 0.6438 0.1804 0.073 Uiso 1 1 calc R U . . .
N31A N 0.78471(8) 0.62388(9) 0.11944(9) 0.0416(10) Uani 1 1 d . . . . .
C32A C 0.79866(11) 0.60208(12) 0.10914(12) 0.0486(14) Uani 1 1 d . . . . .
H32A H 0.7904 0.5843 0.1100 0.058 Uiso 1 1 calc R U . . .
C33A C 0.82442(11) 0.60461(13) 0.09746(14) 0.0557(16) Uani 1 1 d . . . . .
H33A H 0.8337 0.5888 0.0904 0.067 Uiso 1 1 calc R U . . .
C34A C 0.83665(12) 0.63015(13) 0.09598(13) 0.0554(16) Uani 1 1 d . . . . .
H34A H 0.8544 0.6324 0.0877 0.066 Uiso 1 1 calc R U . . .
C35A C 0.82268(13) 0.65223(13) 0.10672(14) 0.0591(17) Uani 1 1 d . . . . .
H35A H 0.8307 0.6702 0.1062 0.071 Uiso 1 1 calc R U . . .
C36A C 0.79701(12) 0.64851(12) 0.11823(13) 0.0507(15) Uani 1 1 d . . . . .
H36A H 0.7876 0.6641 0.1256 0.061 Uiso 1 1 calc R 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'
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 B1 C21 112.8(5) . .
C1 B1 C11 108.1(4) . .
C21 B1 C11 119.4(5) . .
C1 B1 N31 105.9(4) . .
C21 B1 N31 103.8(4) . .
C11 B1 N31 105.6(4) . .
C6 C1 C2 120.8(5) . .
C6 C1 B1 121.9(5) . .
C2 C1 B1 117.2(5) . .
C3 C2 C1 119.5(5) . .
C3 C2 C13 120.2(5) . .
C1 C2 C13 120.0(5) . .
C4 C3 C2 120.1(7) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.8(6) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 121.2(6) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C1 C6 C5 117.3(5) . .
C1 C6 C23 121.2(6) . .
C5 C6 C23 121.6(6) . .
C20 C11 C12 118.1(5) . .
C20 C11 B1 126.7(5) . .
C12 C11 B1 114.9(5) . .
C17 C12 C11 120.4(5) . .
C17 C12 C13 118.3(5) . .
C11 C12 C13 121.3(5) . .
C14 C13 C12 118.1(5) . .
C14 C13 C2 123.0(6) . .
C12 C13 C2 118.2(5) . .
C13 C14 C15 121.0(6) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 122.0(6) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C15 C16 C17 119.2(6) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C12 120.6(6) . .
C16 C17 C18 122.4(6) . .
C12 C17 C18 116.9(6) . .
C19 C18 C17 122.3(6) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 120.1(6) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C11 C20 C19 121.3(6) . .
C11 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C30 C21 C22 118.6(6) . .
C30 C21 B1 121.2(6) . .
C22 C21 B1 120.1(5) . .
C27 C22 C23 119.2(6) . .
C27 C22 C21 119.0(7) . .
C23 C22 C21 121.8(5) . .
C24 C23 C22 117.7(6) . .
C24 C23 C6 120.0(7) . .
C22 C23 C6 122.2(5) . .
C25 C24 C23 122.4(9) . .
C25 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
C26 C25 C24 121.2(9) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C25 C26 C27 119.8(8) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C22 120.2(7) . .
C28 C27 C26 120.1(8) . .
C22 C27 C26 119.6(8) . .
C29 C28 C27 120.8(7) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 119.2(8) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C21 C30 C29 122.1(7) . .
C21 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C32 N31 C36 118.2(5) . .
C32 N31 B1 117.6(4) . .
C36 N31 B1 124.1(5) . .
N31 C32 C33 122.5(6) . .
N31 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C34 C33 C32 119.4(6) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C35 118.3(6) . .
C33 C34 H34 120.9 . .
C35 C34 H34 120.9 . .
C36 C35 C34 119.7(6) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
N31 C36 C35 121.9(6) . .
N31 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
C1A B1A C21A 112.4(5) . .
C1A B1A C11A 108.6(5) . .
C21A B1A C11A 119.4(5) . .
C1A B1A N31A 103.9(4) . .
C21A B1A N31A 105.1(4) . .
C11A B1A N31A 106.1(4) . .
C6A C1A C2A 119.9(6) . .
C6A C1A B1A 122.1(5) . .
C2A C1A B1A 118.0(5) . .
C3A C2A C1A 119.9(6) . .
C3A C2A C13A 118.8(6) . .
C1A C2A C13A 121.1(5) . .
C2A C3A C4A 117.5(7) . .
C2A C3A H3A 121.2 . .
C4A C3A H3A 121.2 . .
C5A C4A C3A 121.8(7) . .
C5A C4A H4A 119.1 . .
C3A C4A H4A 119.1 . .
C6A C5A C4A 121.5(8) . .
C6A C5A H5A 119.3 . .
C4A C5A H5A 119.3 . .
C5A C6A C1A 119.0(7) . .
C5A C6A C23A 120.6(6) . .
C1A C6A C23A 120.4(6) . .
C20A C11A C12A 117.5(5) . .
C20A C11A B1A 126.1(6) . .
C12A C11A B1A 116.3(5) . .
C17A C12A C11A 120.3(6) . .
C17A C12A C13A 118.0(6) . .
C11A C12A C13A 121.7(5) . .
C14A C13A C12A 118.1(6) . .
C14A C13A C2A 123.3(6) . .
C12A C13A C2A 118.1(5) . .
C13A C14A C15A 123.1(7) . .
C13A C14A H14A 118.5 . .
C15A C14A H14A 118.5 . .
C16A C15A C14A 119.4(7) . .
C16A C15A H15A 120.3 . .
C14A C15A H15A 120.3 . .
C15A C16A C17A 120.5(7) . .
C15A C16A H16A 119.7 . .
C17A C16A H16A 119.7 . .
C16A C17A C18A 121.4(6) . .
C16A C17A C12A 120.1(7) . .
C18A C17A C12A 118.6(6) . .
C19A C18A C17A 120.3(6) . .
C19A C18A H18A 119.8 . .
C17A C18A H18A 119.8 . .
C18A C19A C20A 120.5(6) . .
C18A C19A H19A 119.7 . .
C20A C19A H19A 119.7 . .
C11A C20A C19A 122.0(6) . .
C11A C20A H20A 119.0 . .
C19A C20A H20A 119.0 . .
C30A C21A C22A 117.8(6) . .
C30A C21A B1A 121.9(5) . .
C22A C21A B1A 120.3(6) . .
C23A C22A C21A 122.2(6) . .
C23A C22A C27A 118.8(6) . .
C21A C22A C27A 118.9(7) . .
C22A C23A C24A 117.8(7) . .
C22A C23A C6A 122.0(5) . .
C24A C23A C6A 120.2(7) . .
C25A C24A C23A 122.3(9) . .
C25A C24A H24A 118.8 . .
C23A C24A H24A 118.8 . .
C26A C25A C24A 120.6(9) . .
C26A C25A H25A 119.7 . .
C24A C25A H25A 119.7 . .
C25A C26A C27A 121.1(9) . .
C25A C26A H26A 119.4 . .
C27A C26A H26A 119.4 . .
C28A C27A C26A 120.9(8) . .
C28A C27A C22A 119.8(7) . .
C26A C27A C22A 119.3(9) . .
C29A C28A C27A 120.1(7) . .
C29A C28A H28A 119.9 . .
C27A C28A H28A 119.9 . .
C28A C29A C30A 120.9(8) . .
C28A C29A H29A 119.5 . .
C30A C29A H29A 119.5 . .
C21A C30A C29A 122.3(7) . .
C21A C30A H30A 118.8 . .
C29A C30A H30A 118.8 . .
C36A N31A C32A 117.4(5) . .
C36A N31A B1A 122.6(4) . .
C32A N31A B1A 119.8(4) . .
N31A C32A C33A 122.4(5) . .
N31A C32A H32A 118.8 . .
C33A C32A H32A 118.8 . .
C34A C33A C32A 119.5(5) . .
C34A C33A H33A 120.2 . .
C32A C33A H33A 120.2 . .
C35A C34A C33A 118.1(5) . .
C35A C34A H34A 120.9 . .
C33A C34A H34A 120.9 . .
C34A C35A C36A 119.9(6) . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
N31A C36A C35A 122.6(6) . .
N31A C36A H36A 118.7 . .
C35A C36A H36A 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C1 1.594(8) .
B1 C21 1.613(9) .
B1 C11 1.616(8) .
B1 N31 1.695(7) .
C1 C6 1.398(8) .
C1 C2 1.403(8) .
C2 C3 1.394(8) .
C2 C13 1.488(8) .
C3 C4 1.369(9) .
C3 H3 0.9500 .
C4 C5 1.372(9) .
C4 H4 0.9500 .
C5 C6 1.418(9) .
C5 H5 0.9500 .
C6 C23 1.470(9) .
C11 C20 1.378(8) .
C11 C12 1.429(8) .
C12 C17 1.421(8) .
C12 C13 1.451(8) .
C13 C14 1.378(8) .
C14 C15 1.404(9) .
C14 H14 0.9500 .
C15 C16 1.351(10) .
C15 H15 0.9500 .
C16 C17 1.403(9) .
C16 H16 0.9500 .
C17 C18 1.434(9) .
C18 C19 1.324(9) .
C18 H18 0.9500 .
C19 C20 1.421(9) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C30 1.377(8) .
C21 C22 1.436(9) .
C22 C27 1.418(9) .
C22 C23 1.432(9) .
C23 C24 1.398(9) .
C24 C25 1.391(11) .
C24 H24 0.9500 .
C25 C26 1.333(12) .
C25 H25 0.9500 .
C26 C27 1.447(11) .
C26 H26 0.9500 .
C27 C28 1.399(11) .
C28 C29 1.376(11) .
C28 H28 0.9500 .
C29 C30 1.416(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
N31 C32 1.338(7) .
N31 C36 1.345(7) .
C32 C33 1.379(8) .
C32 H32 0.9500 .
C33 C34 1.376(9) .
C33 H33 0.9500 .
C34 C35 1.381(9) .
C34 H34 0.9500 .
C35 C36 1.378(8) .
C35 H35 0.9500 .
C36 H36 0.9500 .
B1A C1A 1.586(9) .
B1A C21A 1.603(9) .
B1A C11A 1.623(8) .
B1A N31A 1.693(7) .
C1A C6A 1.407(8) .
C1A C2A 1.416(8) .
C2A C3A 1.401(9) .
C2A C13A 1.488(9) .
C3A C4A 1.408(11) .
C3A H3A 0.9500 .
C4A C5A 1.363(11) .
C4A H4A 0.9500 .
C5A C6A 1.361(9) .
C5A H5A 0.9500 .
C6A C23A 1.481(9) .
C11A C20A 1.370(8) .
C11A C12A 1.438(8) .
C12A C17A 1.425(8) .
C12A C13A 1.455(9) .
C13A C14A 1.369(9) .
C14A C15A 1.391(10) .
C14A H14A 0.9500 .
C15A C16A 1.380(11) .
C15A H15A 0.9500 .
C16A C17A 1.400(9) .
C16A H16A 0.9500 .
C17A C18A 1.418(10) .
C18A C19A 1.362(9) .
C18A H18A 0.9500 .
C19A C20A 1.417(8) .
C19A H19A 0.9500 .
C20A H20A 0.9500 .
C21A C30A 1.382(9) .
C21A C22A 1.437(8) .
C22A C23A 1.415(9) .
C22A C27A 1.451(9) .
C23A C24A 1.417(9) .
C24A C25A 1.384(12) .
C24A H24A 0.9500 .
C25A C26A 1.339(13) .
C25A H25A 0.9500 .
C26A C27A 1.414(12) .
C26A H26A 0.9500 .
C27A C28A 1.400(11) .
C28A C29A 1.360(11) .
C28A H28A 0.9500 .
C29A C30A 1.406(9) .
C29A H29A 0.9500 .
C30A H30A 0.9500 .
N31A C36A 1.331(7) .
N31A C32A 1.345(6) .
C32A C33A 1.371(8) .
C32A H32A 0.9500 .
C33A C34A 1.370(8) .
C33A H33A 0.9500 .
C34A C35A 1.364(8) .
C34A H34A 0.9500 .
C35A C36A 1.370(8) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C21 B1 C1 C6 -0.9(7) . . . .
C11 B1 C1 C6 -135.2(5) . . . .
N31 B1 C1 C6 112.0(5) . . . .
C21 B1 C1 C2 177.1(5) . . . .
C11 B1 C1 C2 42.8(6) . . . .
N31 B1 C1 C2 -70.1(6) . . . .
C6 C1 C2 C3 -6.1(8) . . . .
B1 C1 C2 C3 176.0(5) . . . .
C6 C1 C2 C13 166.8(5) . . . .
B1 C1 C2 C13 -11.2(7) . . . .
C1 C2 C3 C4 1.2(9) . . . .
C13 C2 C3 C4 -171.6(6) . . . .
C2 C3 C4 C5 3.9(10) . . . .
C3 C4 C5 C6 -4.4(10) . . . .
C2 C1 C6 C5 5.6(8) . . . .
B1 C1 C6 C5 -176.6(5) . . . .
C2 C1 C6 C23 -174.4(5) . . . .
B1 C1 C6 C23 3.5(8) . . . .
C4 C5 C6 C1 -0.4(9) . . . .
C4 C5 C6 C23 179.5(6) . . . .
C1 B1 C11 C20 142.8(5) . . . .
C21 B1 C11 C20 12.1(8) . . . .
N31 B1 C11 C20 -104.1(6) . . . .
C1 B1 C11 C12 -44.0(6) . . . .
C21 B1 C11 C12 -174.8(5) . . . .
N31 B1 C11 C12 69.0(5) . . . .
C20 C11 C12 C17 9.4(8) . . . .
B1 C11 C12 C17 -164.3(5) . . . .
C20 C11 C12 C13 -171.8(5) . . . .
B1 C11 C12 C13 14.4(7) . . . .
C17 C12 C13 C14 10.1(8) . . . .
C11 C12 C13 C14 -168.7(5) . . . .
C17 C12 C13 C2 -160.5(5) . . . .
C11 C12 C13 C2 20.7(8) . . . .
C3 C2 C13 C14 -20.1(9) . . . .
C1 C2 C13 C14 167.1(6) . . . .
C3 C2 C13 C12 150.0(5) . . . .
C1 C2 C13 C12 -22.8(8) . . . .
C12 C13 C14 C15 -4.0(9) . . . .
C2 C13 C14 C15 166.1(6) . . . .
C13 C14 C15 C16 -4.0(10) . . . .
C14 C15 C16 C17 5.5(10) . . . .
C15 C16 C17 C12 1.1(9) . . . .
C15 C16 C17 C18 -179.4(6) . . . .
C11 C12 C17 C16 170.0(5) . . . .
C13 C12 C17 C16 -8.8(8) . . . .
C11 C12 C17 C18 -9.6(7) . . . .
C13 C12 C17 C18 171.7(5) . . . .
C16 C17 C18 C19 -176.8(6) . . . .
C12 C17 C18 C19 2.7(9) . . . .
C17 C18 C19 C20 4.2(10) . . . .
C12 C11 C20 C19 -2.5(8) . . . .
B1 C11 C20 C19 170.5(5) . . . .
C18 C19 C20 C11 -4.4(9) . . . .
C1 B1 C21 C30 175.2(5) . . . .
C11 B1 C21 C30 -56.1(7) . . . .
N31 B1 C21 C30 61.1(6) . . . .
C1 B1 C21 C22 -0.7(7) . . . .
C11 B1 C21 C22 128.0(5) . . . .
N31 B1 C21 C22 -114.8(5) . . . .
C30 C21 C22 C27 1.6(8) . . . .
B1 C21 C22 C27 177.6(5) . . . .
C30 C21 C22 C23 -176.5(5) . . . .
B1 C21 C22 C23 -0.4(8) . . . .
C27 C22 C23 C24 2.3(8) . . . .
C21 C22 C23 C24 -179.6(5) . . . .
C27 C22 C23 C6 -174.9(5) . . . .
C21 C22 C23 C6 3.2(8) . . . .
C1 C6 C23 C24 178.1(6) . . . .
C5 C6 C23 C24 -1.9(9) . . . .
C1 C6 C23 C22 -4.8(9) . . . .
C5 C6 C23 C22 175.3(6) . . . .
C22 C23 C24 C25 -2.3(10) . . . .
C6 C23 C24 C25 175.0(6) . . . .
C23 C24 C25 C26 -0.3(12) . . . .
C24 C25 C26 C27 2.7(13) . . . .
C23 C22 C27 C28 177.0(6) . . . .
C21 C22 C27 C28 -1.1(9) . . . .
C23 C22 C27 C26 0.0(9) . . . .
C21 C22 C27 C26 -178.1(6) . . . .
C25 C26 C27 C28 -179.5(8) . . . .
C25 C26 C27 C22 -2.6(11) . . . .
C22 C27 C28 C29 0.3(10) . . . .
C26 C27 C28 C29 177.3(6) . . . .
C27 C28 C29 C30 0.1(10) . . . .
C22 C21 C30 C29 -1.2(8) . . . .
B1 C21 C30 C29 -177.2(6) . . . .
C28 C29 C30 C21 0.4(10) . . . .
C1 B1 N31 C32 -51.8(6) . . . .
C21 B1 N31 C32 67.2(6) . . . .
C11 B1 N31 C32 -166.4(5) . . . .
C1 B1 N31 C36 131.5(5) . . . .
C21 B1 N31 C36 -109.6(6) . . . .
C11 B1 N31 C36 16.9(7) . . . .
C36 N31 C32 C33 0.6(8) . . . .
B1 N31 C32 C33 -176.3(5) . . . .
N31 C32 C33 C34 -1.1(9) . . . .
C32 C33 C34 C35 1.5(10) . . . .
C33 C34 C35 C36 -1.4(10) . . . .
C32 N31 C36 C35 -0.6(8) . . . .
B1 N31 C36 C35 176.2(5) . . . .
C34 C35 C36 N31 1.0(10) . . . .
C21A B1A C1A C6A -7.8(7) . . . .
C11A B1A C1A C6A -142.2(5) . . . .
N31A B1A C1A C6A 105.2(6) . . . .
C21A B1A C1A C2A 174.0(5) . . . .
C11A B1A C1A C2A 39.6(7) . . . .
N31A B1A C1A C2A -73.0(6) . . . .
C6A C1A C2A C3A -5.4(8) . . . .
B1A C1A C2A C3A 172.9(5) . . . .
C6A C1A C2A C13A 169.3(5) . . . .
B1A C1A C2A C13A -12.4(8) . . . .
C1A C2A C3A C4A -0.1(9) . . . .
C13A C2A C3A C4A -175.0(6) . . . .
C2A C3A C4A C5A 4.5(11) . . . .
C3A C4A C5A C6A -3.3(12) . . . .
C4A C5A C6A C1A -2.4(10) . . . .
C4A C5A C6A C23A 177.6(7) . . . .
C2A C1A C6A C5A 6.6(9) . . . .
B1A C1A C6A C5A -171.5(6) . . . .
C2A C1A C6A C23A -173.4(5) . . . .
B1A C1A C6A C23A 8.5(8) . . . .
C1A B1A C11A C20A 142.1(6) . . . .
C21A B1A C11A C20A 11.5(8) . . . .
N31A B1A C11A C20A -106.7(6) . . . .
C1A B1A C11A C12A -40.0(6) . . . .
C21A B1A C11A C12A -170.6(5) . . . .
N31A B1A C11A C12A 71.1(6) . . . .
C20A C11A C12A C17A 10.1(8) . . . .
B1A C11A C12A C17A -168.0(5) . . . .
C20A C11A C12A C13A -168.5(5) . . . .
B1A C11A C12A C13A 13.4(8) . . . .
C17A C12A C13A C14A 9.9(8) . . . .
C11A C12A C13A C14A -171.4(5) . . . .
C17A C12A C13A C2A -161.4(5) . . . .
C11A C12A C13A C2A 17.3(8) . . . .
C3A C2A C13A C14A -14.3(9) . . . .
C1A C2A C13A C14A 170.9(5) . . . .
C3A C2A C13A C12A 156.5(6) . . . .
C1A C2A C13A C12A -18.3(8) . . . .
C12A C13A C14A C15A -2.8(9) . . . .
C2A C13A C14A C15A 168.0(6) . . . .
C13A C14A C15A C16A -5.1(11) . . . .
C14A C15A C16A C17A 5.8(11) . . . .
C15A C16A C17A C18A -177.5(7) . . . .
C15A C16A C17A C12A 1.5(10) . . . .
C11A C12A C17A C16A 172.0(6) . . . .
C13A C12A C17A C16A -9.3(9) . . . .
C11A C12A C17A C18A -9.0(9) . . . .
C13A C12A C17A C18A 169.7(6) . . . .
C16A C17A C18A C19A -179.1(7) . . . .
C12A C17A C18A C19A 1.9(10) . . . .
C17A C18A C19A C20A 3.9(10) . . . .
C12A C11A C20A C19A -4.3(8) . . . .
B1A C11A C20A C19A 173.5(5) . . . .
C18A C19A C20A C11A -2.6(10) . . . .
C1A B1A C21A C30A -177.3(5) . . . .
C11A B1A C21A C30A -48.4(7) . . . .
N31A B1A C21A C30A 70.4(6) . . . .
C1A B1A C21A C22A 2.6(7) . . . .
C11A B1A C21A C22A 131.5(5) . . . .
N31A B1A C21A C22A -109.8(5) . . . .
C30A C21A C22A C23A -178.1(5) . . . .
B1A C21A C22A C23A 2.0(8) . . . .
C30A C21A C22A C27A 1.3(8) . . . .
B1A C21A C22A C27A -178.6(5) . . . .
C21A C22A C23A C24A -179.1(6) . . . .
C27A C22A C23A C24A 1.5(8) . . . .
C21A C22A C23A C6A -2.0(9) . . . .
C27A C22A C23A C6A 178.6(5) . . . .
C5A C6A C23A C22A 176.6(6) . . . .
C1A C6A C23A C22A -3.4(9) . . . .
C5A C6A C23A C24A -6.3(9) . . . .
C1A C6A C23A C24A 173.7(6) . . . .
C22A C23A C24A C25A -1.9(10) . . . .
C6A C23A C24A C25A -179.1(7) . . . .
C23A C24A C25A C26A 1.1(13) . . . .
C24A C25A C26A C27A 0.1(14) . . . .
C25A C26A C27A C28A 177.8(8) . . . .
C25A C26A C27A C22A -0.4(12) . . . .
C23A C22A C27A C28A -178.7(6) . . . .
C21A C22A C27A C28A 1.9(9) . . . .
C23A C22A C27A C26A -0.4(9) . . . .
C21A C22A C27A C26A -179.8(6) . . . .
C26A C27A C28A C29A 178.5(7) . . . .
C22A C27A C28A C29A -3.3(10) . . . .
C27A C28A C29A C30A 1.4(10) . . . .
C22A C21A C30A C29A -3.2(9) . . . .
B1A C21A C30A C29A 176.6(5) . . . .
C28A C29A C30A C21A 2.0(10) . . . .
C1A B1A N31A C36A 146.1(5) . . . .
C21A B1A N31A C36A -95.6(6) . . . .
C11A B1A N31A C36A 31.8(7) . . . .
C1A B1A N31A C32A -39.7(6) . . . .
C21A B1A N31A C32A 78.6(6) . . . .
C11A B1A N31A C32A -154.1(5) . . . .
C36A N31A C32A C33A -0.7(8) . . . .
B1A N31A C32A C33A -175.2(5) . . . .
N31A C32A C33A C34A -0.2(10) . . . .
C32A C33A C34A C35A 1.0(10) . . . .
C33A C34A C35A C36A -0.8(10) . . . .
C32A N31A C36A C35A 0.9(9) . . . .
B1A N31A C36A C35A 175.2(6) . . . .
C34A C35A C36A N31A -0.1(10) . . . .
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 -0.000 774 63 ' '
2 0.500 -0.000 -0.000 773 63 ' '
3 -0.000 -0.000 0.500 773 63 ' '
4 0.500 -0.000 0.500 774 63 ' '
5 0.904 0.096 0.096 43 7 ' '
6 0.404 0.095 0.096 42 7 ' '
7 0.096 0.096 0.404 43 7 ' '
8 0.596 0.096 0.404 43 7 ' '
9 0.404 0.096 0.596 43 7 ' '
10 0.904 0.095 0.596 42 7 ' '
11 0.596 0.096 0.904 43 7 ' '
12 0.096 0.096 0.904 43 7 ' '
13 0.157 0.157 0.157 41 11 ' '
14 0.657 0.157 0.157 41 11 ' '
15 0.843 0.157 0.343 41 11 ' '
16 0.343 0.157 0.343 41 11 ' '
17 0.657 0.157 0.657 41 11 ' '
18 0.157 0.157 0.657 41 11 ' '
19 0.343 0.157 0.843 41 11 ' '
20 0.843 0.157 0.843 41 11 ' '
21 0.250 0.250 0.250 579 47 ' '
22 0.750 0.250 0.250 579 47 ' '
23 0.250 0.250 0.750 579 47 ' '
24 0.750 0.250 0.750 579 47 ' '
25 0.343 0.343 0.157 41 11 ' '
26 0.843 0.343 0.157 41 11 ' '
27 0.657 0.343 0.343 41 11 ' '
28 0.157 0.343 0.343 41 11 ' '
29 0.843 0.343 0.657 41 11 ' '
30 0.343 0.343 0.657 41 11 ' '
31 0.157 0.343 0.843 41 11 ' '
32 0.657 0.343 0.843 41 11 ' '
33 0.596 0.404 0.096 43 7 ' '
34 0.096 0.404 0.096 43 7 ' '
35 0.904 0.404 0.404 43 7 ' '
36 0.404 0.404 0.404 42 7 ' '
37 0.096 0.404 0.596 43 7 ' '
38 0.596 0.404 0.596 43 7 ' '
39 0.404 0.404 0.904 43 7 ' '
40 0.904 0.404 0.904 42 7 ' '
41 -0.000 0.500 -0.000 773 63 ' '
42 0.500 0.500 -0.000 774 63 ' '
43 1.000 0.500 0.500 774 63 ' '
44 0.500 0.500 0.500 773 63 ' '
45 0.404 0.596 0.096 43 7 ' '
46 0.904 0.596 0.096 42 7 ' '
47 0.596 0.596 0.404 43 7 ' '
48 0.096 0.596 0.404 43 7 ' '
49 0.904 0.596 0.596 43 7 ' '
50 0.404 0.596 0.596 42 7 ' '
51 0.096 0.596 0.904 43 7 ' '
52 0.596 0.596 0.904 43 7 ' '
53 0.657 0.657 0.157 41 11 ' '
54 0.157 0.657 0.157 41 11 ' '
55 0.343 0.657 0.343 41 11 ' '
56 0.843 0.657 0.343 41 11 ' '
57 0.157 0.657 0.657 41 11 ' '
58 0.657 0.657 0.657 41 11 ' '
59 0.843 0.657 0.843 41 11 ' '
60 0.343 0.657 0.843 41 11 ' '
61 0.250 0.750 0.250 579 47 ' '
62 0.750 0.750 0.250 579 47 ' '
63 0.250 0.750 0.750 579 47 ' '
64 0.750 0.750 0.750 579 47 ' '
65 0.843 0.843 0.157 41 11 ' '
66 0.343 0.843 0.157 41 11 ' '
67 0.157 0.843 0.343 41 11 ' '
68 0.657 0.843 0.343 41 11 ' '
69 0.343 0.843 0.657 41 11 ' '
70 0.843 0.843 0.657 41 11 ' '
71 0.657 0.843 0.843 41 11 ' '
72 0.157 0.843 0.843 41 11 ' '
73 0.096 0.904 0.096 43 7 ' '
74 0.596 0.904 0.096 43 7 ' '
75 0.404 0.904 0.404 43 7 ' '
76 0.904 0.904 0.404 42 7 ' '
77 0.596 0.904 0.596 43 7 ' '
78 0.096 0.904 0.596 43 7 ' '
79 0.904 0.904 0.904 43 7 ' '
80 0.404 0.904 0.904 42 7 ' '
