#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:59:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180283 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/69/7116921.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_7116921
loop_
_publ_author_name
'Tatsuya Aotake'
'Mitsuharu Suzuki'
'Naoki Aratani'
'Junpei Yuasa'
'Daiki Kuzuhara'
'Hironobu Hayashi'
'Haruyuki Nakano'
'Tsuyoshi Kawai'
'Jishan Wu'
'Hiroko Yamada'
_publ_section_title
;
 9,9'-Anthryl-anthroxyl radicals: strategic stabilization of highly
 reactive phenoxyl radicals
;
_journal_name_full               Chem.Commun.
_journal_page_first              6734
_journal_paper_doi               10.1039/C4cc10104A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C52 H41 O'
_chemical_formula_sum            'C52 H41 O'
_chemical_formula_weight         681.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-29 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6594(3)
_cell_length_b                   21.7535(7)
_cell_length_c                   16.0991(4)
_cell_measurement_reflns_used    21966
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.08
_cell_volume                     3674.93(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51609
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1041P)²+1.5451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                5089
_reflns_number_total             6705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc10104a2.cif
_cod_data_source_block           shelxl_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7116921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.3664(2) 0.26498(10) 0.07197(15) 0.0486(7) Uani 0.707(4) 1 d P A 1
C1 C 0.32783(19) 0.22272(10) 0.11604(13) 0.0347(5) Uani 0.707(4) 1 d P A 1
C38A C 0.0458(2) 0.00334(10) 0.36227(14) 0.0384(6) Uani 0.707(4) 1 d P A 1
H53 H 0.0043 -0.0235 0.3953 0.046 Uiso 0.707(4) 1 calc PR A 1
O1B O -0.0132(6) -0.0317(3) 0.4075(5) 0.068(2) Uani 0.293(4) 1 d P A 2
C1A C 0.32783(19) 0.22272(10) 0.11604(13) 0.0347(5) Uani 0.29 1 d P A 2
H54 H 0.3558 0.2544 0.0830 0.042 Uiso 0.293(4) 1 calc PR A 2
C38 C 0.0458(2) 0.00334(10) 0.36227(14) 0.0384(6) Uani 0.29 1 d P A 2
C2 C 0.31304(19) 0.23426(9) 0.20160(13) 0.0331(5) Uani 1 1 d . . .
C3 C 0.3415(2) 0.29301(10) 0.23710(14) 0.0386(5) Uani 1 1 d . A .
H3 H 0.3723 0.3244 0.2048 0.046 Uiso 1 1 calc R . .
C4 C 0.3250(2) 0.30489(10) 0.31783(14) 0.0400(5) Uani 1 1 d . . .
C5 C 0.3429(3) 0.36584(11) 0.36237(16) 0.0510(6) Uani 1 1 d . A .
H5 H 0.3719 0.3986 0.3266 0.061 Uiso 1 1 calc R . .
C6 C 0.4390(3) 0.35439(13) 0.44388(18) 0.0635(8) Uani 1 1 d . . .
H6A H 0.5216 0.3416 0.4293 0.076 Uiso 1 1 calc R A .
H6B H 0.4530 0.3931 0.4764 0.076 Uiso 1 1 calc R . .
C7 C 0.3950(3) 0.30758(14) 0.49547(18) 0.0663(8) Uani 1 1 d . A .
H7A H 0.3864 0.3256 0.5507 0.080 Uiso 1 1 calc R . .
H7B H 0.4594 0.2744 0.5059 0.080 Uiso 1 1 calc R . .
C8 C 0.2668(3) 0.28013(12) 0.45408(15) 0.0511(6) Uani 1 1 d . . .
H8 H 0.2368 0.2470 0.4890 0.061 Uiso 1 1 calc R A .
C9 C 0.2831(2) 0.25749(11) 0.36698(14) 0.0398(5) Uani 1 1 d . A .
C10 C 0.25657(19) 0.20011(10) 0.33459(13) 0.0341(5) Uani 1 1 d . . .
H10 H 0.2303 0.1688 0.3690 0.041 Uiso 1 1 calc R A .
C11 C 0.26792(18) 0.18666(9) 0.24963(13) 0.0299(4) Uani 1 1 d . A .
C12 C 0.23267(18) 0.12801(9) 0.21297(12) 0.0286(4) Uani 1 1 d . . .
C13 C 0.24902(18) 0.11584(9) 0.12859(13) 0.0308(4) Uani 1 1 d . A .
C14 C 0.2170(2) 0.05847(10) 0.08806(14) 0.0366(5) Uani 1 1 d . . .
H14 H 0.1816 0.0267 0.1172 0.044 Uiso 1 1 calc R A .
C15 C 0.2369(2) 0.04857(11) 0.00711(15) 0.0449(6) Uani 1 1 d . A .
C16 C 0.2059(3) -0.00843(12) -0.04585(18) 0.0665(8) Uani 1 1 d . . .
H16 H 0.1667 -0.0412 -0.0152 0.080 Uiso 1 1 calc R A .
C17 C 0.3304(4) -0.03008(14) -0.0725(2) 0.0795(10) Uani 1 1 d . A .
H17 H 0.3651 -0.0701 -0.0614 0.095 Uiso 1 1 calc R . .
C18 C 0.3872(4) 0.01585(14) -0.11495(19) 0.0710(9) Uani 1 1 d . . .
H18 H 0.4651 0.0108 -0.1351 0.085 Uiso 1 1 calc R A .
C19 C 0.3083(3) 0.07507(13) -0.12480(16) 0.0574(7) Uani 1 1 d . A .
H19 H 0.3491 0.1079 -0.1544 0.069 Uiso 1 1 calc R . .
C20 C 0.2927(2) 0.09444(11) -0.03711(14) 0.0435(5) Uani 1 1 d . . .
C21 C 0.3208(2) 0.15054(10) -0.00115(13) 0.0381(5) Uani 1 1 d . A .
H21 H 0.3549 0.1818 -0.0318 0.046 Uiso 1 1 calc R . .
C22 C 0.29957(19) 0.16252(10) 0.08143(13) 0.0330(5) Uani 1 1 d . . .
C23 C 0.2145(3) 0.38091(13) 0.3872(2) 0.0661(8) Uani 1 1 d . . .
H23 H 0.1678 0.4175 0.3712 0.079 Uiso 1 1 calc R A .
C24 C 0.1730(3) 0.33352(14) 0.43727(19) 0.0674(8) Uani 1 1 d . A .
H24 H 0.0950 0.3351 0.4580 0.081 Uiso 1 1 calc R . .
C25 C 0.1767(3) 0.05843(14) -0.17200(17) 0.0642(8) Uani 1 1 d . . .
H25A H 0.1222 0.0956 -0.1786 0.077 Uiso 1 1 calc R A .
H25B H 0.1835 0.0433 -0.2290 0.077 Uiso 1 1 calc R . .
C26 C 0.1180(3) 0.01129(15) -0.12726(18) 0.0720(9) Uani 1 1 d . A .
H26A H 0.0975 -0.0249 -0.1644 0.086 Uiso 1 1 calc R . .
H26B H 0.0373 0.0273 -0.1133 0.086 Uiso 1 1 calc R . .
C27 C 0.16964(18) 0.08274(9) 0.26245(12) 0.0294(4) Uani 1 1 d . A .
C28 C 0.04369(19) 0.09610(9) 0.27506(12) 0.0302(4) Uani 1 1 d . . .
C29 C -0.02549(19) 0.14853(9) 0.23874(12) 0.0308(4) Uani 1 1 d . A .
H29 H 0.0124 0.1753 0.2037 0.037 Uiso 1 1 calc R . .
C30 C -0.14511(19) 0.16090(10) 0.25348(13) 0.0339(5) Uani 1 1 d . . .
C31 C -0.2286(2) 0.21473(10) 0.21995(15) 0.0400(5) Uani 1 1 d . A .
H31 H -0.1874 0.2419 0.1825 0.048 Uiso 1 1 calc R . .
C32 C -0.2588(3) 0.24940(12) 0.29836(17) 0.0516(6) Uani 1 1 d . . .
H32A H -0.1788 0.2655 0.3319 0.062 Uiso 1 1 calc R A .
H32B H -0.3152 0.2848 0.2797 0.062 Uiso 1 1 calc R . .
C33 C -0.3220(2) 0.20824(12) 0.35187(17) 0.0515(6) Uani 1 1 d . A .
H33A H -0.4072 0.2248 0.3561 0.062 Uiso 1 1 calc R . .
H33B H -0.2709 0.2065 0.4094 0.062 Uiso 1 1 calc R . .
C34 C -0.3364(2) 0.14280(11) 0.31401(16) 0.0449(6) Uani 1 1 d . . .
H34 H -0.3788 0.1141 0.3489 0.054 Uiso 1 1 calc R A .
C35 C -0.2047(2) 0.12123(10) 0.30536(14) 0.0372(5) Uani 1 1 d . A .
C36 C -0.1429(2) 0.07007(10) 0.33998(14) 0.0388(5) Uani 1 1 d . . .
H36 H -0.1835 0.0436 0.3740 0.047 Uiso 1 1 calc R A .
C37 C -0.0183(2) 0.05595(10) 0.32569(13) 0.0342(5) Uani 1 1 d . A .
C39 C 0.1714(2) -0.00991(10) 0.35044(14) 0.0359(5) Uani 1 1 d . . .
C40 C 0.2369(2) -0.06147(10) 0.39146(15) 0.0405(5) Uani 1 1 d . A .
H40 H 0.1940 -0.0884 0.4235 0.049 Uiso 1 1 calc R . .
C41 C 0.3597(2) -0.07244(11) 0.38523(15) 0.0435(6) Uani 1 1 d . . .
C42 C 0.4443(3) -0.12330(13) 0.42885(18) 0.0579(7) Uani 1 1 d . A .
H42 H 0.3974 -0.1509 0.4625 0.069 Uiso 1 1 calc R . .
C43 C 0.5583(3) -0.09140(15) 0.48426(18) 0.0656(8) Uani 1 1 d . . .
H43A H 0.5277 -0.0675 0.5291 0.079 Uiso 1 1 calc R A .
H43B H 0.6186 -0.1229 0.5118 0.079 Uiso 1 1 calc R . .
C44 C 0.6238(3) -0.05070(14) 0.43476(19) 0.0639(8) Uani 1 1 d . A .
H44A H 0.7142 -0.0633 0.4409 0.077 Uiso 1 1 calc R . .
H44B H 0.6215 -0.0082 0.4566 0.077 Uiso 1 1 calc R . .
C45 C 0.5629(2) -0.05176(13) 0.34110(18) 0.0577(7) Uani 1 1 d . . .
H45 H 0.6089 -0.0245 0.3064 0.069 Uiso 1 1 calc R A .
C46 C 0.4247(2) -0.03260(11) 0.33638(15) 0.0434(6) Uani 1 1 d . A .
C47 C 0.3641(2) 0.01642(10) 0.29469(14) 0.0373(5) Uani 1 1 d . . .
H47 H 0.4082 0.0417 0.2613 0.045 Uiso 1 1 calc R A .
C48 C 0.23488(19) 0.03029(9) 0.30048(13) 0.0326(5) Uani 1 1 d . A .
C49 C -0.3543(2) 0.18831(11) 0.17483(15) 0.0421(5) Uani 1 1 d . . .
H49 H -0.3900 0.1976 0.1179 0.051 Uiso 1 1 calc R A .
C50 C -0.4111(2) 0.14954(11) 0.22499(16) 0.0462(6) Uani 1 1 d . A .
H50 H -0.4894 0.1290 0.2057 0.055 Uiso 1 1 calc R . .
C51 C 0.5636(3) -0.11871(14) 0.31349(19) 0.0645(8) Uani 1 1 d . A .
H51 H 0.6041 -0.1325 0.2689 0.077 Uiso 1 1 calc R . .
C52 C 0.4978(3) -0.15832(13) 0.36101(19) 0.0609(8) Uani 1 1 d . . .
H52 H 0.4883 -0.2013 0.3517 0.073 Uiso 1 1 calc R A .
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'
O O 0.0106 0.0060 '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
O1A C1 C22 120.6(2) . .
O1A C1 C2 120.6(2) . .
C22 C1 C2 118.78(18) . .
C37 C38A C39 120.72(19) . .
C37 C38A H53 119.6 . .
C39 C38A H53 119.6 . .
C3 C2 C11 120.49(19) . .
C3 C2 C1 119.66(19) . .
C11 C2 C1 119.84(18) . .
C4 C3 C2 120.1(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C9 119.9(2) . .
C3 C4 C5 126.4(2) . .
C9 C4 C5 113.6(2) . .
C4 C5 C23 105.7(2) . .
C4 C5 C6 105.9(2) . .
C23 C5 C6 107.8(2) . .
C4 C5 H5 112.3 . .
C23 C5 H5 112.3 . .
C6 C5 H5 112.3 . .
C7 C6 C5 111.7(2) . .
C7 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
C7 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
C6 C7 C8 112.3(2) . .
C6 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
C6 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
C24 C8 C9 105.1(2) . .
C24 C8 C7 106.7(2) . .
C9 C8 C7 106.7(2) . .
C24 C8 H8 112.6 . .
C9 C8 H8 112.6 . .
C7 C8 H8 112.6 . .
C10 C9 C4 121.1(2) . .
C10 C9 C8 126.7(2) . .
C4 C9 C8 112.1(2) . .
C9 C10 C11 120.6(2) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C12 121.32(18) . .
C10 C11 C2 117.72(18) . .
C12 C11 C2 120.94(18) . .
C13 C12 C11 119.53(17) . .
C13 C12 C27 121.76(17) . .
C11 C12 C27 118.53(17) . .
C14 C13 C12 122.76(18) . .
C14 C13 C22 117.55(18) . .
C12 C13 C22 119.69(18) . .
C15 C14 C13 120.6(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C20 121.0(2) . .
C14 C15 C16 127.6(2) . .
C20 C15 C16 111.4(2) . .
C15 C16 C26 107.1(2) . .
C15 C16 C17 107.2(3) . .
C26 C16 C17 106.0(2) . .
C15 C16 H16 112.1 . .
C26 C16 H16 112.1 . .
C17 C16 H16 112.1 . .
C18 C17 C16 112.6(3) . .
C18 C17 H17 123.7 . .
C16 C17 H17 123.7 . .
C17 C18 C19 111.9(3) . .
C17 C18 H18 124.1 . .
C19 C18 H18 124.1 . .
C20 C19 C25 106.9(2) . .
C20 C19 C18 106.6(2) . .
C25 C19 C18 107.1(2) . .
C20 C19 H19 111.9 . .
C25 C19 H19 111.9 . .
C18 C19 H19 111.9 . .
C21 C20 C15 119.9(2) . .
C21 C20 C19 126.6(2) . .
C15 C20 C19 113.5(2) . .
C20 C21 C22 120.4(2) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C13 120.47(19) . .
C21 C22 C1 118.49(19) . .
C13 C22 C1 121.04(18) . .
C24 C23 C5 112.0(3) . .
C24 C23 H23 124.0 . .
C5 C23 H23 124.0 . .
C23 C24 C8 113.1(3) . .
C23 C24 H24 123.4 . .
C8 C24 H24 123.4 . .
C26 C25 C19 111.1(3) . .
C26 C25 H25A 109.4 . .
C19 C25 H25A 109.4 . .
C26 C25 H25B 109.4 . .
C19 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C25 C26 C16 111.6(3) . .
C25 C26 H26A 109.3 . .
C16 C26 H26A 109.3 . .
C25 C26 H26B 109.3 . .
C16 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C48 C27 C28 120.43(18) . .
C48 C27 C12 121.79(17) . .
C28 C27 C12 117.66(17) . .
C27 C28 C29 122.53(18) . .
C27 C28 C37 119.86(18) . .
C29 C28 C37 117.61(18) . .
C30 C29 C28 121.20(19) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C35 120.58(19) . .
C29 C30 C31 126.89(19) . .
C35 C30 C31 112.54(18) . .
C30 C31 C49 106.96(18) . .
C30 C31 C32 106.22(19) . .
C49 C31 C32 106.32(18) . .
C30 C31 H31 112.3 . .
C49 C31 H31 112.3 . .
C32 C31 H31 112.3 . .
C33 C32 C31 111.1(2) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C32 C33 C34 110.51(19) . .
C32 C33 H33A 109.5 . .
C34 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C35 C34 C50 106.53(18) . .
C35 C34 C33 107.07(19) . .
C50 C34 C33 106.4(2) . .
C35 C34 H34 112.1 . .
C50 C34 H34 112.1 . .
C33 C34 H34 112.1 . .
C36 C35 C30 120.13(19) . .
C36 C35 C34 127.3(2) . .
C30 C35 C34 112.52(19) . .
C35 C36 C37 120.58(19) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C38A C37 C36 120.47(19) . .
C38A C37 C28 119.64(18) . .
C36 C37 C28 119.88(19) . .
C38A C39 C40 119.84(19) . .
C38A C39 C48 120.13(19) . .
C40 C39 C48 119.97(19) . .
C41 C40 C39 120.5(2) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C40 C41 C46 120.2(2) . .
C40 C41 C42 126.7(2) . .
C46 C41 C42 113.0(2) . .
C41 C42 C52 107.4(2) . .
C41 C42 C43 106.5(2) . .
C52 C42 C43 106.5(2) . .
C41 C42 H42 112.0 . .
C52 C42 H42 112.0 . .
C43 C42 H42 112.0 . .
C44 C43 C42 111.3(2) . .
C44 C43 H43A 109.4 . .
C42 C43 H43A 109.4 . .
C44 C43 H43B 109.4 . .
C42 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
C43 C44 C45 111.7(3) . .
C43 C44 H44A 109.3 . .
C45 C44 H44A 109.3 . .
C43 C44 H44B 109.3 . .
C45 C44 H44B 109.3 . .
H44A C44 H44B 107.9 . .
C51 C45 C46 107.6(2) . .
C51 C45 C44 106.2(2) . .
C46 C45 C44 106.5(2) . .
C51 C45 H45 112.1 . .
C46 C45 H45 112.1 . .
C44 C45 H45 112.1 . .
C47 C46 C41 120.8(2) . .
C47 C46 C45 127.7(2) . .
C41 C46 C45 111.5(2) . .
C46 C47 C48 120.9(2) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C27 C48 C47 123.17(18) . .
C27 C48 C39 119.22(18) . .
C47 C48 C39 117.56(19) . .
C50 C49 C31 113.1(2) . .
C50 C49 H49 123.5 . .
C31 C49 H49 123.5 . .
C49 C50 C34 113.6(2) . .
C49 C50 H50 123.2 . .
C34 C50 H50 123.2 . .
C52 C51 C45 113.3(2) . .
C52 C51 H51 123.3 . .
C45 C51 H51 123.3 . .
C51 C52 C42 111.5(2) . .
C51 C52 H52 124.3 . .
C42 C52 H52 124.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C1 1.273(3) .
C1 C22 1.434(3) .
C1 C2 1.436(3) .
C38A C37 1.408(3) .
C38A C39 1.414(3) .
C38A H53 0.9500 .
C2 C3 1.411(3) .
C2 C11 1.426(3) .
C3 C4 1.366(3) .
C3 H3 0.9500 .
C4 C9 1.419(3) .
C4 C5 1.503(3) .
C5 C23 1.527(4) .
C5 C6 1.537(4) .
C5 H5 1.0000 .
C6 C7 1.443(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.533(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C24 1.525(4) .
C8 C9 1.525(3) .
C8 H8 1.0000 .
C9 C10 1.363(3) .
C10 C11 1.424(3) .
C10 H10 0.9500 .
C11 C12 1.428(3) .
C12 C13 1.425(3) .
C12 C27 1.498(3) .
C13 C14 1.422(3) .
C13 C22 1.429(3) .
C14 C15 1.374(3) .
C14 H14 0.9500 .
C15 C20 1.416(3) .
C15 C16 1.508(3) .
C16 C26 1.532(5) .
C16 C17 1.538(5) .
C16 H16 1.0000 .
C17 C18 1.407(4) .
C17 H17 0.9500 .
C18 C19 1.532(4) .
C18 H18 0.9500 .
C19 C20 1.510(3) .
C19 C25 1.517(4) .
C19 H19 1.0000 .
C20 C21 1.361(3) .
C21 C22 1.412(3) .
C21 H21 0.9500 .
C23 C24 1.426(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.456(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C48 1.418(3) .
C27 C28 1.423(3) .
C28 C29 1.426(3) .
C28 C37 1.433(3) .
C29 C30 1.364(3) .
C29 H29 0.9500 .
C30 C35 1.425(3) .
C30 C31 1.512(3) .
C31 C49 1.520(3) .
C31 C32 1.552(3) .
C31 H31 1.0000 .
C32 C33 1.484(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.545(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.510(3) .
C34 C50 1.519(4) .
C34 H34 1.0000 .
C35 C36 1.361(3) .
C36 C37 1.421(3) .
C36 H36 0.9500 .
C39 C40 1.421(3) .
C39 C48 1.436(3) .
C40 C41 1.352(3) .
C40 H40 0.9500 .
C41 C46 1.429(3) .
C41 C42 1.519(3) .
C42 C52 1.522(4) .
C42 C43 1.540(4) .
C42 H42 1.0000 .
C43 C44 1.450(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.534(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C51 1.523(4) .
C45 C46 1.520(3) .
C45 H45 1.0000 .
C46 C47 1.361(3) .
C47 C48 1.429(3) .
C47 H47 0.9500 .
C49 C50 1.379(3) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.417(4) .
C51 H51 0.9500 .
C52 H52 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
O1A C1 C2 C3 0.0(3) . . . .
C22 C1 C2 C3 179.38(19) . . . .
O1A C1 C2 C11 179.0(2) . . . .
C22 C1 C2 C11 -1.6(3) . . . .
C11 C2 C3 C4 -0.5(3) . . . .
C1 C2 C3 C4 178.5(2) . . . .
C2 C3 C4 C9 2.1(3) . . . .
C2 C3 C4 C5 -175.7(2) . . . .
C3 C4 C5 C23 121.1(3) . . . .
C9 C4 C5 C23 -56.8(3) . . . .
C3 C4 C5 C6 -124.7(3) . . . .
C9 C4 C5 C6 57.3(3) . . . .
C4 C5 C6 C7 -57.8(3) . . . .
C23 C5 C6 C7 54.9(3) . . . .
C5 C6 C7 C8 2.0(4) . . . .
C6 C7 C8 C24 -57.2(3) . . . .
C6 C7 C8 C9 54.7(3) . . . .
C3 C4 C9 C10 -1.2(3) . . . .
C5 C4 C9 C10 176.9(2) . . . .
C3 C4 C9 C8 -178.3(2) . . . .
C5 C4 C9 C8 -0.3(3) . . . .
C24 C8 C9 C10 -120.1(3) . . . .
C7 C8 C9 C10 126.8(3) . . . .
C24 C8 C9 C4 56.8(3) . . . .
C7 C8 C9 C4 -56.2(3) . . . .
C4 C9 C10 C11 -1.3(3) . . . .
C8 C9 C10 C11 175.4(2) . . . .
C9 C10 C11 C12 -175.91(19) . . . .
C9 C10 C11 C2 2.7(3) . . . .
C3 C2 C11 C10 -1.8(3) . . . .
C1 C2 C11 C10 179.14(18) . . . .
C3 C2 C11 C12 176.80(18) . . . .
C1 C2 C11 C12 -2.3(3) . . . .
C10 C11 C12 C13 -178.17(18) . . . .
C2 C11 C12 C13 3.3(3) . . . .
C10 C11 C12 C27 6.7(3) . . . .
C2 C11 C12 C27 -171.90(17) . . . .
C11 C12 C13 C14 179.53(18) . . . .
C27 C12 C13 C14 -5.5(3) . . . .
C11 C12 C13 C22 -0.4(3) . . . .
C27 C12 C13 C22 174.56(18) . . . .
C12 C13 C14 C15 -178.7(2) . . . .
C22 C13 C14 C15 1.3(3) . . . .
C13 C14 C15 C20 1.7(4) . . . .
C13 C14 C15 C16 -178.4(3) . . . .
C14 C15 C16 C26 123.2(3) . . . .
C20 C15 C16 C26 -56.9(3) . . . .
C14 C15 C16 C17 -123.4(3) . . . .
C20 C15 C16 C17 56.5(3) . . . .
C15 C16 C17 C18 -56.0(3) . . . .
C26 C16 C17 C18 58.0(3) . . . .
C16 C17 C18 C19 -1.0(4) . . . .
C17 C18 C19 C20 56.5(3) . . . .
C17 C18 C19 C25 -57.7(3) . . . .
C14 C15 C20 C21 -3.8(4) . . . .
C16 C15 C20 C21 176.4(2) . . . .
C14 C15 C20 C19 179.4(2) . . . .
C16 C15 C20 C19 -0.5(3) . . . .
C25 C19 C20 C21 -118.6(3) . . . .
C18 C19 C20 C21 127.1(3) . . . .
C25 C19 C20 C15 58.0(3) . . . .
C18 C19 C20 C15 -56.3(3) . . . .
C15 C20 C21 C22 2.7(4) . . . .
C19 C20 C21 C22 179.1(2) . . . .
C20 C21 C22 C13 0.3(3) . . . .
C20 C21 C22 C1 -178.6(2) . . . .
C14 C13 C22 C21 -2.3(3) . . . .
C12 C13 C22 C21 177.68(19) . . . .
C14 C13 C22 C1 176.61(19) . . . .
C12 C13 C22 C1 -3.4(3) . . . .
O1A C1 C22 C21 2.7(3) . . . .
C2 C1 C22 C21 -176.67(19) . . . .
O1A C1 C22 C13 -176.2(2) . . . .
C2 C1 C22 C13 4.4(3) . . . .
C4 C5 C23 C24 56.4(3) . . . .
C6 C5 C23 C24 -56.5(3) . . . .
C5 C23 C24 C8 0.4(3) . . . .
C9 C8 C24 C23 -56.9(3) . . . .
C7 C8 C24 C23 56.2(3) . . . .
C20 C19 C25 C26 -56.1(3) . . . .
C18 C19 C25 C26 57.9(3) . . . .
C19 C25 C26 C16 -0.5(4) . . . .
C15 C16 C26 C25 57.5(3) . . . .
C17 C16 C26 C25 -56.7(3) . . . .
C13 C12 C27 C48 78.2(2) . . . .
C11 C12 C27 C48 -106.8(2) . . . .
C13 C12 C27 C28 -105.9(2) . . . .
C11 C12 C27 C28 69.2(2) . . . .
C48 C27 C28 C29 179.48(18) . . . .
C12 C27 C28 C29 3.5(3) . . . .
C48 C27 C28 C37 -0.7(3) . . . .
C12 C27 C28 C37 -176.71(18) . . . .
C27 C28 C29 C30 -178.53(19) . . . .
C37 C28 C29 C30 1.7(3) . . . .
C28 C29 C30 C35 -0.5(3) . . . .
C28 C29 C30 C31 179.5(2) . . . .
C29 C30 C31 C49 125.1(2) . . . .
C35 C30 C31 C49 -55.0(2) . . . .
C29 C30 C31 C32 -121.7(2) . . . .
C35 C30 C31 C32 58.2(2) . . . .
C30 C31 C32 C33 -57.9(3) . . . .
C49 C31 C32 C33 55.8(3) . . . .
C31 C32 C33 C34 1.0(3) . . . .
C32 C33 C34 C35 56.6(3) . . . .
C32 C33 C34 C50 -57.0(3) . . . .
C29 C30 C35 C36 -0.8(3) . . . .
C31 C30 C35 C36 179.3(2) . . . .
C29 C30 C35 C34 179.9(2) . . . .
C31 C30 C35 C34 0.0(3) . . . .
C50 C34 C35 C36 -124.2(3) . . . .
C33 C34 C35 C36 122.3(3) . . . .
C50 C34 C35 C30 55.1(3) . . . .
C33 C34 C35 C30 -58.4(2) . . . .
C30 C35 C36 C37 0.7(3) . . . .
C34 C35 C36 C37 179.9(2) . . . .
C39 C38A C37 C36 -178.0(2) . . . .
C39 C38A C37 C28 0.8(3) . . . .
C35 C36 C37 C38A 179.4(2) . . . .
C35 C36 C37 C28 0.6(3) . . . .
C27 C28 C37 C38A -0.3(3) . . . .
C29 C28 C37 C38A 179.49(19) . . . .
C27 C28 C37 C36 178.47(19) . . . .
C29 C28 C37 C36 -1.7(3) . . . .
C37 C38A C39 C40 176.7(2) . . . .
C37 C38A C39 C48 -0.2(3) . . . .
C38A C39 C40 C41 -175.7(2) . . . .
C48 C39 C40 C41 1.3(3) . . . .
C39 C40 C41 C46 -0.7(4) . . . .
C39 C40 C41 C42 176.5(2) . . . .
C40 C41 C42 C52 126.3(3) . . . .
C46 C41 C42 C52 -56.3(3) . . . .
C40 C41 C42 C43 -120.0(3) . . . .
C46 C41 C42 C43 57.5(3) . . . .
C41 C42 C43 C44 -56.1(3) . . . .
C52 C42 C43 C44 58.3(3) . . . .
C42 C43 C44 C45 -1.1(3) . . . .
C43 C44 C45 C51 -56.0(3) . . . .
C43 C44 C45 C46 58.4(3) . . . .
C40 C41 C46 C47 -0.8(4) . . . .
C42 C41 C46 C47 -178.4(2) . . . .
C40 C41 C46 C45 177.5(2) . . . .
C42 C41 C46 C45 -0.1(3) . . . .
C51 C45 C46 C47 -126.3(3) . . . .
C44 C45 C46 C47 120.2(3) . . . .
C51 C45 C46 C41 55.5(3) . . . .
C44 C45 C46 C41 -58.0(3) . . . .
C41 C46 C47 C48 1.7(4) . . . .
C45 C46 C47 C48 -176.3(2) . . . .
C28 C27 C48 C47 -175.95(19) . . . .
C12 C27 C48 C47 -0.1(3) . . . .
C28 C27 C48 C39 1.3(3) . . . .
C12 C27 C48 C39 177.10(18) . . . .
C46 C47 C48 C27 176.2(2) . . . .
C46 C47 C48 C39 -1.1(3) . . . .
C38A C39 C48 C27 -0.8(3) . . . .
C40 C39 C48 C27 -177.8(2) . . . .
C38A C39 C48 C47 176.6(2) . . . .
C40 C39 C48 C47 -0.4(3) . . . .
C30 C31 C49 C50 54.9(2) . . . .
C32 C31 C49 C50 -58.3(2) . . . .
C31 C49 C50 C34 0.8(3) . . . .
C35 C34 C50 C49 -56.2(3) . . . .
C33 C34 C50 C49 57.8(2) . . . .
C46 C45 C51 C52 -55.7(3) . . . .
C44 C45 C51 C52 58.0(3) . . . .
C45 C51 C52 C42 -0.7(3) . . . .
C41 C42 C52 C51 56.3(3) . . . .
C43 C42 C52 C51 -57.4(3) . . . .
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 0.076 0.163 0.537 56 13 ' '
2 -0.076 0.837 0.463 56 13 ' '
3 0.424 0.663 0.963 56 13 ' '
4 0.576 0.337 0.037 56 13 ' '
