#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:47:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180276 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/62/7116243.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_7116243
loop_
_publ_author_name
'Reyes-Gutiérrez, Paul E'
'Jirásek, Michael'
'Severa, Lukáš'
'Novotná, Pavlína'
'Koval, Dušan'
'Sázelová, Petra'
'Vávra, Jan'
'Meyer, Andreas'
'Císařová, Ivana'
'Šaman, David'
'Pohl, Radek'
'Štěpánek, Petr'
'Slavíček, Petr'
'Coe, Benjamin J.'
'Hájek, Miroslav'
'Kašička, Václav'
'Urbanová, Marie'
'Teplý, Filip'
_publ_section_title
;
 Functional helquats: helical cationic dyes with marked, switchable
 chiroptical properties in the visible region.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1583
_journal_page_last               1586
_journal_paper_doi               10.1039/c4cc08967g
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C24 H26 N2, 2(Br)'
_chemical_formula_sum            'C24 H26 Br2 N2'
_chemical_formula_weight         502.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-20 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   27.6754(9)
_cell_length_b                   10.0575(3)
_cell_length_c                   14.6734(6)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.5133
_cell_measurement_theta_min      2.5631
_cell_volume                     4084.3(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphit
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20906
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.2919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate_needle
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Mix of disordered solvents (toluene, acetonitrile) were removed.
;
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0409
_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)+(0.0326P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                6052
_reflns_number_total             8032
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4cc08967g2.cif
_cod_data_source_block           ls808_teply_uochb_sqd
_cod_depositor_comments
'Adding full bibliography for 7116236--7116249.cif.'
_cod_database_code               7116243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, 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
Br1 Br 0.814934(16) 0.67103(4) 0.11891(3) 0.03011(12) Uani 1 1 d .
Br2 Br 0.811485(17) 0.89214(4) 0.72647(3) 0.03190(12) Uani 1 1 d .
Br3 Br 0.570996(16) 0.86303(4) 0.95399(4) 0.04100(15) Uani 1 1 d .
C11 C 0.55559(13) 0.5028(4) 0.9437(4) 0.0237(11) Uani 1 1 d .
H11 H 0.5523 0.5955 0.9331 0.028 Uiso 1 1 calc R
C12 C 0.57316(16) 0.4590(4) 1.0267(4) 0.0284(11) Uani 1 1 d .
C13 C 0.58043(17) 0.3247(4) 1.0384(4) 0.0391(13) Uani 1 1 d .
H13 H 0.5932 0.2919 1.0941 0.047 Uiso 1 1 calc R
C14 C 0.56912(17) 0.2378(4) 0.9686(4) 0.0384(14) Uani 1 1 d .
H14 H 0.5754 0.1456 0.9760 0.046 Uiso 1 1 calc R
N15 N 0.54969(12) 0.2810(3) 0.8915(3) 0.0204(9) Uani 1 1 d .
C16 C 0.53577(14) 0.1817(4) 0.8204(3) 0.0228(10) Uani 1 1 d .
H16A H 0.5030 0.2026 0.7976 0.027 Uiso 1 1 calc R
H16B H 0.5349 0.0919 0.8479 0.027 Uiso 1 1 calc R
C17 C 0.57073(15) 0.1820(4) 0.7418(3) 0.0275(11) Uani 1 1 d .
H17A H 0.5566 0.1305 0.6909 0.033 Uiso 1 1 calc R
H17B H 0.6008 0.1367 0.7609 0.033 Uiso 1 1 calc R
C18 C 0.58343(14) 0.3226(4) 0.7074(3) 0.0272(11) Uani 1 1 d .
H18A H 0.6085 0.3616 0.7475 0.033 Uiso 1 1 calc R
H18B H 0.5970 0.3162 0.6452 0.033 Uiso 1 1 calc R
C19 C 0.54006(13) 0.4129(3) 0.7059(3) 0.0175(10) Uani 1 1 d .
C21 C 0.71654(13) 0.0254(4) 0.2489(3) 0.0217(11) Uani 1 1 d .
H21 H 0.7220 0.1185 0.2518 0.026 Uiso 1 1 calc R
C22 C 0.67745(15) -0.0228(4) 0.1984(3) 0.0292(12) Uani 1 1 d .
C23 C 0.67002(15) -0.1590(4) 0.1985(4) 0.0341(13) Uani 1 1 d .
H23 H 0.6436 -0.1954 0.1656 0.041 Uiso 1 1 calc R
C24 C 0.70007(15) -0.2406(4) 0.2451(3) 0.0284(12) Uani 1 1 d .
H24 H 0.6940 -0.3336 0.2447 0.034 Uiso 1 1 calc R
N25 N 0.73838(11) -0.1937(3) 0.2920(2) 0.0186(8) Uani 1 1 d .
C26 C 0.77049(16) -0.2891(4) 0.3392(3) 0.0298(12) Uani 1 1 d .
H26A H 0.8046 -0.2671 0.3252 0.036 Uiso 1 1 calc R
H26B H 0.7640 -0.3799 0.3163 0.036 Uiso 1 1 calc R
C27 C 0.76297(17) -0.2859(4) 0.4417(4) 0.0352(13) Uani 1 1 d .
H27A H 0.7896 -0.3347 0.4717 0.042 Uiso 1 1 calc R
H27B H 0.7324 -0.3319 0.4567 0.042 Uiso 1 1 calc R
C28 C 0.76111(14) -0.1412(4) 0.4796(3) 0.0289(11) Uani 1 1 d .
H28A H 0.7285 -0.1038 0.4694 0.035 Uiso 1 1 calc R
H28B H 0.7670 -0.1429 0.5462 0.035 Uiso 1 1 calc R
C29 C 0.79797(13) -0.0535(3) 0.4348(3) 0.0182(10) Uani 1 1 d .
C110 C 0.51988(13) 0.4573(4) 0.6265(4) 0.0256(11) Uani 1 1 d .
H110 H 0.5332 0.4295 0.5700 0.031 Uiso 1 1 calc R
C111 C 0.52014(13) 0.4560(3) 0.7894(3) 0.0173(10) Uani 1 1 d U
C112 C 0.54289(13) 0.4151(3) 0.8764(3) 0.0176(10) Uani 1 1 d .
C113 C 0.58281(18) 0.5566(4) 1.1027(4) 0.0484(15) Uani 1 1 d .
H11A H 0.5534 0.5688 1.1388 0.073 Uiso 1 1 calc R
H11B H 0.5927 0.6421 1.0767 0.073 Uiso 1 1 calc R
H11C H 0.6086 0.5223 1.1419 0.073 Uiso 1 1 calc R
C210 C 0.83802(14) -0.0056(4) 0.4822(3) 0.0237(11) Uani 1 1 d .
H210 H 0.8432 -0.0328 0.5435 0.028 Uiso 1 1 calc R
C211 C 0.86997(14) 0.0797(3) 0.4420(3) 0.0223(10) Uani 1 1 d .
H211 H 0.8969 0.1103 0.4761 0.027 Uiso 1 1 calc R
C212 C 0.86422(13) 0.1233(4) 0.3524(3) 0.0194(10) Uani 1 1 d .
C213 C 0.89884(14) 0.2176(3) 0.3077(3) 0.0225(11) Uani 1 1 d .
H21A H 0.9084 0.1814 0.2476 0.027 Uiso 1 1 calc R
H21B H 0.9283 0.2252 0.3456 0.027 Uiso 1 1 calc R
C214 C 0.87648(14) 0.3580(3) 0.2944(3) 0.0271(11) Uani 1 1 d .
H21C H 0.8790 0.4081 0.3523 0.033 Uiso 1 1 calc R
H21D H 0.8953 0.4067 0.2477 0.033 Uiso 1 1 calc R
C215 C 0.82382(13) 0.3529(3) 0.2651(3) 0.0230(10) Uani 1 1 d .
H21E H 0.8035 0.3277 0.3178 0.028 Uiso 1 1 calc R
H21F H 0.8135 0.4422 0.2443 0.028 Uiso 1 1 calc R
N216 N 0.81651(12) 0.2549(3) 0.1898(2) 0.0184(8) Uani 1 1 d .
C217 C 0.81025(15) 0.2997(4) 0.1051(3) 0.0286(11) Uani 1 1 d .
H217 H 0.8115 0.3927 0.0939 0.034 Uiso 1 1 calc R
C218 C 0.80206(15) 0.2140(4) 0.0337(3) 0.0251(11) Uani 1 1 d .
H218 H 0.7958 0.2483 -0.0255 0.030 Uiso 1 1 calc R
C219 C 0.80293(13) 0.0776(4) 0.0478(3) 0.0185(10) Uani 1 1 d .
C220 C 0.81215(14) 0.0343(3) 0.1347(3) 0.0188(10) Uani 1 1 d .
H220 H 0.8150 -0.0585 0.1454 0.023 Uiso 1 1 calc R
C221 C 0.81744(13) 0.1202(3) 0.2070(3) 0.0138(8) Uani 1 1 d .
C222 C 0.82366(13) 0.0778(3) 0.3030(3) 0.0160(10) Uani 1 1 d .
C223 C 0.79072(13) -0.0125(3) 0.3439(3) 0.0172(10) Uani 1 1 d .
C224 C 0.74737(14) -0.0600(4) 0.2946(3) 0.0176(10) Uani 1 1 d .
C226 C 0.79405(15) -0.0176(4) -0.0284(3) 0.0276(11) Uani 1 1 d .
H22A H 0.8180 -0.0030 -0.0766 0.041 Uiso 1 1 calc R
H22B H 0.7615 -0.0033 -0.0530 0.041 Uiso 1 1 calc R
H22C H 0.7968 -0.1089 -0.0057 0.041 Uiso 1 1 calc R
C227 C 0.64647(15) 0.0697(4) 0.1447(4) 0.0434(15) Uani 1 1 d .
H22D H 0.6597 0.0792 0.0831 0.065 Uiso 1 1 calc R
H22E H 0.6458 0.1568 0.1746 0.065 Uiso 1 1 calc R
H22F H 0.6136 0.0340 0.1411 0.065 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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
C112 C11 C12 121.3(4) . .
C112 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C13 C12 C11 118.2(4) . .
C13 C12 C113 121.4(5) . .
C11 C12 C113 120.4(4) . .
C12 C13 C14 119.7(5) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
N15 C14 C13 121.1(4) . .
N15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 N15 C112 120.8(4) . .
C14 N15 C16 118.8(3) . .
C112 N15 C16 120.4(4) . .
N15 C16 C17 111.6(3) . .
N15 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
N15 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
C16 C17 C18 113.5(3) . .
C16 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
C16 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C19 C18 C17 112.1(3) . .
C19 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
C19 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C110 C19 C111 118.6(4) . .
C110 C19 C18 122.4(4) . .
C111 C19 C18 119.0(4) . .
C224 C21 C22 121.3(3) . .
C224 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C23 C22 C21 117.2(4) . .
C23 C22 C227 122.2(4) . .
C21 C22 C227 120.6(4) . .
C24 C23 C22 120.6(4) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
N25 C24 C23 121.9(4) . .
N25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C24 N25 C224 120.0(4) . .
C24 N25 C26 118.9(3) . .
C224 N25 C26 121.0(3) . .
N25 C26 C27 111.5(4) . .
N25 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
N25 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C26 C27 C28 112.2(4) . .
C26 C27 H27A 109.2 . .
C28 C27 H27A 109.2 . .
C26 C27 H27B 109.2 . .
C28 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C29 C28 C27 111.7(3) . .
C29 C28 H28A 109.3 . .
C27 C28 H28A 109.3 . .
C29 C28 H28B 109.3 . .
C27 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
C210 C29 C223 119.0(4) . .
C210 C29 C28 121.6(4) . .
C223 C29 C28 119.3(4) . .
C19 C110 C110 121.5(3) . 4_665
C19 C110 H110 119.2 . .
C110 C110 H110 119.2 4_665 .
C19 C111 C111 119.8(2) . 4_665
C19 C111 C112 119.8(3) . .
C111 C111 C112 120.4(2) 4_665 .
C11 C112 N15 118.6(4) . .
C11 C112 C111 123.4(3) . .
N15 C112 C111 117.9(4) . .
C12 C113 H11A 109.5 . .
C12 C113 H11B 109.5 . .
H11A C113 H11B 109.5 . .
C12 C113 H11C 109.5 . .
H11A C113 H11C 109.5 . .
H11B C113 H11C 109.5 . .
C211 C210 C29 121.0(4) . .
C211 C210 H210 119.5 . .
C29 C210 H210 119.5 . .
C210 C211 C212 122.1(4) . .
C210 C211 H211 119.0 . .
C212 C211 H211 119.0 . .
C211 C212 C222 118.2(4) . .
C211 C212 C213 122.6(4) . .
C222 C212 C213 119.2(4) . .
C212 C213 C214 112.1(3) . .
C212 C213 H21A 109.2 . .
C214 C213 H21A 109.2 . .
C212 C213 H21B 109.2 . .
C214 C213 H21B 109.2 . .
H21A C213 H21B 107.9 . .
C215 C214 C213 112.7(3) . .
C215 C214 H21C 109.0 . .
C213 C214 H21C 109.0 . .
C215 C214 H21D 109.0 . .
C213 C214 H21D 109.0 . .
H21C C214 H21D 107.8 . .
N216 C215 C214 111.2(3) . .
N216 C215 H21E 109.4 . .
C214 C215 H21E 109.4 . .
N216 C215 H21F 109.4 . .
C214 C215 H21F 109.4 . .
H21E C215 H21F 108.0 . .
C217 N216 C221 120.3(3) . .
C217 N216 C215 118.9(3) . .
C221 N216 C215 120.8(3) . .
N216 C217 C218 121.3(3) . .
N216 C217 H217 119.3 . .
C218 C217 H217 119.3 . .
C217 C218 C219 120.2(4) . .
C217 C218 H218 119.9 . .
C219 C218 H218 119.9 . .
C220 C219 C218 117.1(4) . .
C220 C219 C226 121.6(3) . .
C218 C219 C226 121.3(4) . .
C219 C220 C221 122.5(3) . .
C219 C220 H220 118.8 . .
C221 C220 H220 118.8 . .
C220 C221 N216 118.4(4) . .
C220 C221 C222 124.4(3) . .
N216 C221 C222 117.3(3) . .
C212 C222 C223 120.0(4) . .
C212 C222 C221 119.2(3) . .
C223 C222 C221 120.8(3) . .
C29 C223 C222 119.7(4) . .
C29 C223 C224 118.9(4) . .
C222 C223 C224 121.3(4) . .
N25 C224 C21 119.0(4) . .
N25 C224 C223 118.5(3) . .
C21 C224 C223 122.5(3) . .
C219 C226 H22A 109.5 . .
C219 C226 H22B 109.5 . .
H22A C226 H22B 109.5 . .
C219 C226 H22C 109.5 . .
H22A C226 H22C 109.5 . .
H22B C226 H22C 109.5 . .
C22 C227 H22D 109.5 . .
C22 C227 H22E 109.5 . .
H22D C227 H22E 109.5 . .
C22 C227 H22F 109.5 . .
H22D C227 H22F 109.5 . .
H22E C227 H22F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C112 1.370(6) .
C11 C12 1.384(6) .
C11 H11 0.9500 .
C12 C13 1.376(6) .
C12 C113 1.509(6) .
C13 C14 1.382(6) .
C13 H13 0.9500 .
C14 N15 1.326(6) .
C14 H14 0.9500 .
N15 C112 1.380(4) .
N15 C16 1.495(5) .
C16 C17 1.505(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.542(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.505(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C110 1.367(6) .
C19 C111 1.411(6) .
C21 C224 1.384(5) .
C21 C22 1.398(6) .
C21 H21 0.9500 .
C22 C23 1.385(6) .
C22 C227 1.491(6) .
C23 C24 1.354(6) .
C23 H23 0.9500 .
C24 N25 1.350(5) .
C24 H24 0.9500 .
N25 C224 1.368(4) .
N25 C26 1.480(5) .
C26 C27 1.519(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.560(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.500(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C210 1.394(5) .
C29 C223 1.410(6) .
C110 C110 1.396(7) 4_665
C110 H110 0.9500 .
C111 C111 1.424(7) 4_665
C111 C112 1.482(6) .
C113 H11A 0.9800 .
C113 H11B 0.9800 .
C113 H11C 0.9800 .
C210 C211 1.366(5) .
C210 H210 0.9500 .
C211 C212 1.394(6) .
C211 H211 0.9500 .
C212 C222 1.413(5) .
C212 C213 1.500(5) .
C213 C214 1.554(5) .
C213 H21A 0.9900 .
C213 H21B 0.9900 .
C214 C215 1.520(5) .
C214 H21C 0.9900 .
C214 H21D 0.9900 .
C215 N216 1.493(5) .
C215 H21E 0.9900 .
C215 H21F 0.9900 .
N216 C217 1.334(5) .
N216 C221 1.378(4) .
C217 C218 1.376(6) .
C217 H217 0.9500 .
C218 C219 1.388(5) .
C218 H218 0.9500 .
C219 C220 1.370(6) .
C219 C226 1.493(6) .
C220 C221 1.376(5) .
C220 H220 0.9500 .
C221 C222 1.482(5) .
C222 C223 1.420(5) .
C223 C224 1.480(5) .
C226 H22A 0.9800 .
C226 H22B 0.9800 .
C226 H22C 0.9800 .
C227 H22D 0.9800 .
C227 H22E 0.9800 .
C227 H22F 0.9800 .
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
C112 C11 C12 C13 3.9(7) . .
C112 C11 C12 C113 -174.7(4) . .
C11 C12 C13 C14 -1.5(7) . .
C113 C12 C13 C14 177.1(5) . .
C12 C13 C14 N15 -2.5(8) . .
C13 C14 N15 C112 4.0(7) . .
C13 C14 N15 C16 -176.8(4) . .
C14 N15 C16 C17 -105.4(4) . .
C112 N15 C16 C17 73.8(5) . .
N15 C16 C17 C18 -46.3(5) . .
C16 C17 C18 C19 -40.0(5) . .
C17 C18 C19 C110 -111.3(4) . .
C17 C18 C19 C111 70.3(5) . .
C224 C21 C22 C23 2.0(7) . .
C224 C21 C22 C227 -176.0(4) . .
C21 C22 C23 C24 -0.8(7) . .
C227 C22 C23 C24 177.2(5) . .
C22 C23 C24 N25 -0.7(7) . .
C23 C24 N25 C224 0.9(7) . .
C23 C24 N25 C26 -178.3(4) . .
C24 N25 C26 C27 -106.2(4) . .
C224 N25 C26 C27 74.6(5) . .
N25 C26 C27 C28 -46.1(5) . .
C26 C27 C28 C29 -40.4(5) . .
C27 C28 C29 C210 -110.8(4) . .
C27 C28 C29 C223 72.7(5) . .
C111 C19 C110 C110 -0.6(6) . 4_665
C18 C19 C110 C110 -179.0(4) . 4_665
C110 C19 C111 C111 -0.1(6) . 4_665
C18 C19 C111 C111 178.4(4) . 4_665
C110 C19 C111 C112 -176.8(3) . .
C18 C19 C111 C112 1.7(5) . .
C12 C11 C112 N15 -2.5(6) . .
C12 C11 C112 C111 174.7(4) . .
C14 N15 C112 C11 -1.5(6) . .
C16 N15 C112 C11 179.3(4) . .
C14 N15 C112 C111 -178.9(4) . .
C16 N15 C112 C111 1.9(6) . .
C19 C111 C112 C11 128.3(4) . .
C111 C111 C112 C11 -48.3(6) 4_665 .
C19 C111 C112 N15 -54.4(5) . .
C111 C111 C112 N15 128.9(4) 4_665 .
C223 C29 C210 C211 0.0(5) . .
C28 C29 C210 C211 -176.5(3) . .
C29 C210 C211 C212 0.2(6) . .
C210 C211 C212 C222 0.6(5) . .
C210 C211 C212 C213 179.6(3) . .
C211 C212 C213 C214 -108.5(4) . .
C222 C212 C213 C214 70.5(5) . .
C212 C213 C214 C215 -40.0(5) . .
C213 C214 C215 N216 -46.5(5) . .
C214 C215 N216 C217 -104.3(4) . .
C214 C215 N216 C221 74.0(5) . .
C221 N216 C217 C218 3.5(7) . .
C215 N216 C217 C218 -178.2(4) . .
N216 C217 C218 C219 -3.7(7) . .
C217 C218 C219 C220 0.0(6) . .
C217 C218 C219 C226 179.9(4) . .
C218 C219 C220 C221 4.0(6) . .
C226 C219 C220 C221 -175.9(4) . .
C219 C220 C221 N216 -4.3(6) . .
C219 C220 C221 C222 175.1(4) . .
C217 N216 C221 C220 0.5(6) . .
C215 N216 C221 C220 -177.8(3) . .
C217 N216 C221 C222 -178.9(4) . .
C215 N216 C221 C222 2.8(5) . .
C211 C212 C222 C223 -1.5(5) . .
C213 C212 C222 C223 179.4(3) . .
C211 C212 C222 C221 -178.5(3) . .
C213 C212 C222 C221 2.4(5) . .
C220 C221 C222 C212 124.6(4) . .
N216 C221 C222 C212 -56.0(5) . .
C220 C221 C222 C223 -52.4(5) . .
N216 C221 C222 C223 127.0(4) . .
C210 C29 C223 C222 -1.0(5) . .
C28 C29 C223 C222 175.6(3) . .
C210 C29 C223 C224 -178.1(3) . .
C28 C29 C223 C224 -1.4(5) . .
C212 C222 C223 C29 1.8(5) . .
C221 C222 C223 C29 178.7(3) . .
C212 C222 C223 C224 178.8(3) . .
C221 C222 C223 C224 -4.3(5) . .
C24 N25 C224 C21 0.3(6) . .
C26 N25 C224 C21 179.5(4) . .
C24 N25 C224 C223 -177.8(4) . .
C26 N25 C224 C223 1.4(6) . .
C22 C21 C224 N25 -1.8(7) . .
C22 C21 C224 C223 176.2(4) . .
C29 C223 C224 N25 -52.7(5) . .
C222 C223 C224 N25 130.3(4) . .
C29 C223 C224 C21 129.3(4) . .
C222 C223 C224 C21 -47.7(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
_platon_squeeze_void_content
1 -0.000 -0.032 0.633 519 151 ' '
2 0.500 -0.012 0.367 519 151 ' '
