#------------------------------------------------------------------------------
#$Date: 2008-02-24 08:42:19 +0100 (Sun, 24 Feb 2008) $
#$Revision: 156 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100632.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_2100632
loop_
_publ_author_name
'R. Kingsford-Adaboh'
'B. Dittrich'
'C. B. H\"ubschle'
'W. S. K. Gbewonyo'
'H. Okamoto'
'M. Kimura'
'H. Ishida'
_publ_section_title
;
Invariom structure refinement, electrostatic potential and toxicity of
4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and
5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone
;
_journal_coeditor_code           SN5034
_journal_date_accepted           2006-05-25
_journal_date_recd_electronic    2006-01-11
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              843
_journal_page_last               849
_journal_paper_category          FA
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C52 H52 O10'
_chemical_formula_sum            'C52 H52 O10'
_chemical_formula_weight         836.94
_chemical_name_systematic
;
 ?
;
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   Pna2(1)
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9602(3)
_cell_length_b                   18.6249(5)
_cell_length_c                   19.9648(5)
_cell_measurement_reflns_used    8567
_cell_measurement_temperature    120
_cell_measurement_theta_max      35.42
_cell_measurement_theta_min      2.27
_cell_volume                     4447.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            114385
_diffrn_reflns_theta_full        35.53
_diffrn_reflns_theta_max         35.53
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS by Sheldrick (Blessing 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5864
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         8668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0213
_reflns_number_gt                8668
_reflns_number_total             10408
_reflns_threshold_expression     >2sigma(F)
_[local]_cod_data_source_file    sn5034.cif
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,1/2+Z
1/2+X,1/2-Y,+Z
1/2-X,1/2+Y,1/2+Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
O(1A) -0.18082 0.1252 0.05613 0.028 1
O(2A) -0.06297(6) 0.19068(4) 0.15913(5) 0.028 1
O(3A) 0.02915(6) 0.34507(4) 0.02485(5) 0.027 1
O(4A) -0.18961(7) 0.25760(4) -0.14854(5) 0.031 1
O(5A) 0.18883(6) 0.32327(4) 0.40191(5) 0.029 1
O(1B) 0.99170(6) 0.52699(4) 0.36400(5) 0.026 1
O(2B) 0.87410(7) 0.50555(4) 0.24591(5) 0.033 1
O(3B) 0.70955(6) 0.34243(4) 0.33975(5) 0.023 1
O(4B) 0.89903(6) 0.36799(4) 0.54250(5) 0.029 1
O(5B) 0.67082(7) 0.44789(4) -0.03743(5) 0.032 1
C(1A) -0.13790(10) 0.16530(10) -0.22530(10) 0.048 1
C(2A) -0.3200(2) 0.23230(10) -0.23360(10) 0.069 1
C(3A) -0.23660(10) 0.19800(10) -0.18610(10) 0.033 1
C(4A) -0.28780(10) 0.14230(10) -0.14140(10) 0.035 1
C(5A) -0.26105(9) 0.13652(7) -0.07672(7) 0.033 1
C(6A) -0.18224(8) 0.18739(6) -0.04674(6) 0.025 1
C(7A) -0.14313(8) 0.18183(5) 0.01861(6) 0.023 1
C(8A) -0.09850(10) 0.07140(10) 0.07000(10) 0.033 1
C(9A) -0.07122(8) 0.23485(5) 0.04695(6) 0.02 1
C(10A) -0.03685(8) 0.23669(5) 0.11778(6) 0.021 1
C(11A) 0.03224(8) 0.29874(5) 0.13619(6) 0.02 1
C(12A) 0.06065(9) 0.34754(6) 0.08950(6) 0.024 1
C(13A) -0.03898(8) 0.29106(5) 0.00410(6) 0.022 1
C(14A) -0.07480(9) 0.29748(6) -0.06211(6) 0.025 1
C(15A) -0.14769(8) 0.24626(6) -0.08657(6) 0.025 1
C(16A) 0.07430(8) 0.30722(5) 0.20576(6) 0.02 1
C(17A) 0.00388(8) 0.29595(5) 0.26112(6) 0.022 1
C(18A) 0.04454(8) 0.30276(5) 0.32565(6) 0.023 1
C(19A) 0.15701(8) 0.32039(5) 0.33661(6) 0.023 1
C(20A) 0.22756(9) 0.33279(6) 0.28205(6) 0.023 1
C(21A) 0.18550(8) 0.32614(5) 0.21709(6) 0.021 1
C(22A) 0.30120(10) 0.34290(10) 0.41640(10) 0.029 1
C(23A) 0.31360(10) 0.33710(10) 0.49060(10) 0.03 1
C(24A) 0.40740(10) 0.32470(10) 0.52410(10) 0.032 1
C(25A) 0.4077(2) 0.32300(10) 0.59920(10) 0.046 1
C(26A) 0.51930(10) 0.31320(10) 0.49210(10) 0.054 1
C(1B) 0.9941(2) 0.37090(10) 0.64650(10) 0.047 1
C(2B) 0.84230(10) 0.45950(10) 0.62030(10) 0.042 1
C(3B) 0.94210(10) 0.41780(10) 0.59270(10) 0.029 1
C(4B) 1.02682(9) 0.46809(6) 0.56291(7) 0.03 1
C(5B) 1.02819(9) 0.48351(6) 0.49754(7) 0.028 1
C(6B) 0.94540(8) 0.45005(5) 0.45326(6) 0.022 1
C(7B) 0.92961(8) 0.47054(5) 0.38697(6) 0.021 1
C(8B) 1.08600(10) 0.50720(10) 0.32400(10) 0.036 1
C(9B) 0.84952(8) 0.43614(5) 0.34508(6) 0.019 1
C(10B) 0.82822(8) 0.45517(5) 0.27458(6) 0.021 1
C(11B) 0.74724(8) 0.40859(5) 0.23991(6) 0.019 1
C(12B) 0.69248(8) 0.35727(5) 0.27443(6) 0.021 1
C(13B) 0.78900(8) 0.37955(5) 0.37423(6) 0.019 1
C(14B) 0.80436(8) 0.35673(6) 0.44023(6) 0.023 1
C(15B) 0.88177(8) 0.39265(6) 0.47935(6) 0.023 1
C(16B) 0.72582(8) 0.41719(5) 0.16706(6) 0.019 1
C(17B) 0.70572(8) 0.48509(5) 0.13898(6) 0.023 1
C(18B) 0.68614(9) 0.49260(6) 0.07104(6) 0.025 1
C(19B) 0.68653(8) 0.43282(6) 0.02881(6) 0.022 1
C(20B) 0.70414(8) 0.36457(6) 0.05586(6) 0.023 1
C(21B) 0.72411(8) 0.35762(5) 0.12445(6) 0.021 1
C(22B) 0.63680(10) 0.39130(10) -0.08140(10) 0.029 1
C(23B) 0.63172(9) 0.42070(7) -0.15122(6) 0.03 1
C(24B) 0.56025(9) 0.47010(6) -0.17346(6) 0.031 1
C(25B) 0.56280(10) 0.49630(10) -0.24450(10) 0.048 1
C(26B) 0.47090(10) 0.50330(10) -0.13040(10) 0.043 1
H(1A) -0.106(2) 0.2070(10) -0.2600(10) 0.073(6) 1
H(2A) -0.183(2) 0.1280(10) -0.2530(10) 0.068(5) 1
H(3A) -0.074(2) 0.1380(10) -0.1890(10) 0.082(6) 1
H(4A) -0.3780(10) 0.2470(10) -0.1970(10) 0.038(4) 1
H(5A) -0.352(2) 0.1850(10) -0.2620(10) 0.101(7) 1
H(6A) -0.281(2) 0.2810(10) -0.2620(10) 0.099(7) 1
H(7A) -0.3440(10) 0.1090(10) -0.1630(10) 0.052(4) 1
H(8A) -0.2940(10) 0.0950(10) -0.0460(10) 0.048(4) 1
H(9A) -0.089(2) 0.0420(10) 0.0300(10) 0.068(5) 1
H(10A) -0.130(2) 0.0410(10) 0.1050(10) 0.077(6) 1
H(11A) -0.022(2) 0.0920(10) 0.0810(10) 0.063(5) 1
H(12A) 0.1120(10) 0.3930(10) 0.1010(10) 0.038(4) 1
H(13A) -0.0490(10) 0.3420(10) -0.0920(10) 0.029(3) 1
H(14A) -0.0800(10) 0.2820(10) 0.2540(10) 0.029(3) 1
H(15A) -0.0050(10) 0.2930(10) 0.3680(10) 0.035(3) 1
H(16A) 0.3130(10) 0.3470(10) 0.2890(10) 0.036(4) 1
H(17A) 0.2420(10) 0.3340(10) 0.1790(10) 0.035(3) 1
H(18A) 0.3110(10) 0.3990(10) 0.4000(10) 0.050(4) 1
H(19A) 0.3590(10) 0.3080(10) 0.3910(10) 0.046(4) 1
H(20A) 0.2380(10) 0.3450(10) 0.5180(10) 0.046(4) 1
H(21A) 0.457(2) 0.3630(10) 0.6190(10) 0.082(7) 1
H(22A) 0.441(2) 0.276(2) 0.6160(10) 0.098(7) 1
H(23A) 0.323(2) 0.3280(10) 0.6150(10) 0.066(6) 1
H(24A) 0.5210(10) 0.3130(10) 0.4380(10) 0.057(5) 1
H(25A) 0.549(2) 0.2630(10) 0.5030(10) 0.082(7) 1
H(26A) 0.577(2) 0.3510(10) 0.5110(10) 0.084(7) 1
H(1B) 0.9310(10) 0.3330(10) 0.6700(10) 0.058(5) 1
H(2B) 1.0210(10) 0.4070(10) 0.6820(10) 0.061(5) 1
H(3B) 1.058(2) 0.3410(10) 0.6230(10) 0.061(5) 1
H(4B) 0.8100(10) 0.4910(10) 0.5810(10) 0.055(5) 1
H(5B) 0.868(2) 0.4970(10) 0.6580(10) 0.060(5) 1
H(6B) 0.7810(10) 0.4240(10) 0.6410(10) 0.051(4) 1
H(7B) 1.0860(10) 0.4930(10) 0.5990(10) 0.047(4) 1
H(8B) 1.0860(10) 0.5220(10) 0.4760(10) 0.043(4) 1
H(9B) 1.147(2) 0.4850(10) 0.3570(10) 0.056(5) 1
H(10B) 1.111(2) 0.5520(10) 0.3030(10) 0.069(5) 1
H(11B) 1.0660(10) 0.4680(10) 0.2900(10) 0.060(5) 1
H(12B) 0.6320(10) 0.3240(10) 0.2520(10) 0.033(3) 1
H(13B) 0.7570(10) 0.3140(10) 0.4590(10) 0.043(4) 1
H(14B) 0.7070(10) 0.5340(10) 0.1710(10) 0.031(3) 1
H(15B) 0.6710(10) 0.5440(10) 0.0500(10) 0.037(3) 1
H(16B) 0.7030(10) 0.3200(10) 0.0230(10) 0.033(3) 1
H(17B) 0.7420(10) 0.3040(10) 0.1440(10) 0.031(3) 1
H(18B) 0.5530(10) 0.3720(10) -0.0620(10) 0.047(4) 1
H(19B) 0.6960(10) 0.3480(10) -0.0790(10) 0.058(5) 1
H(20B) 0.6900(10) 0.4020(10) -0.1880(10) 0.052(4) 1
H(21B) 0.629(2) 0.4730(10) -0.2720(10) 0.065(5) 1
H(22B) 0.573(2) 0.5540(10) -0.2470(10) 0.082(6) 1
H(23B) 0.487(2) 0.4860(10) -0.2680(10) 0.074(6) 1
H(24B) 0.468(2) 0.4860(10) -0.0820(10) 0.088(7) 1
H(25B) 0.384(2) 0.4910(10) -0.1530(10) 0.079(6) 1
H(26B) 0.478(2) 0.5600(10) -0.1270(10) 0.090(7) 1
DUM1 -0.06074 0.12803 0.03244 0 0
DUM2 0.04066 0.14875 0.14203 0 0
DUM3 -0.00743 0.29356 0.06871 0 0
DUM4 -0.19461 0.18657 -0.12423 0 0
DUM5 0.26946 0.34002 0.35105 0 0
DUM6 1.02394 0.45076 0.34701 0 0
DUM7 0.96755 0.45628 0.22414 0 0
DUM8 0.77185 0.39434 0.30888 0 0
DUM9 0.92486 0.4425 0.5295 0 0
DUM10 0.65251 0.37621 -0.01518 0 0
DUM11 -0.22652 0.19539 -0.11658 0 0
DUM12 -0.1108 0.23812 -0.02422 0 0
DUM13 0.11499 0.31402 0.27033 0 0
DUM14 0.11638 0.31359 0.27204 0 0
DUM15 0.11496 0.31373 0.27161 0 0
DUM16 0.11641 0.31389 0.27076 0 0
DUM17 0.9646 0.42612 0.52361 0 0
DUM18 0.86899 0.41393 0.41605 0 0
DUM19 0.70621 0.42474 0.09902 0 0
DUM20 0.70607 0.4253 0.09671 0 0
DUM21 0.70645 0.42586 0.09736 0 0
DUM22 0.70583 0.42418 0.09837 0 0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1A) 0.0228(4) 0.0264(4) 0.0349(4) -0.0074(3) 0.0052(3) -0.0028(3)
O(2A) 0.0311(4) 0.0257(4) 0.0280(4) -0.0090(3) 0.0035(3) 0.0032(3)
O(3A) 0.0310(4) 0.0223(4) 0.0264(3) -0.0075(3) -0.0044(3) 0.0024(3)
O(4A) 0.0336(4) 0.0327(4) 0.0278(4) -0.0023(3) -0.0051(3) -0.0065(3)
O(5A) 0.0302(4) 0.0325(4) 0.0236(3) -0.0039(3) 0.0009(3) -0.0036(3)
O(1B) 0.0247(3) 0.0202(4) 0.0328(4) -0.0053(3) -0.0031(3) 0.0013(3)
O(2B) 0.0404(4) 0.0305(4) 0.0290(4) -0.0187(3) -0.0072(3) 0.0102(3)
O(3B) 0.0255(3) 0.0219(3) 0.0218(3) -0.0066(3) 0.0004(3) 0.0006(3)
O(4B) 0.0358(4) 0.0262(4) 0.0253(3) -0.0036(3) -0.0082(3) 0.0017(3)
O(5B) 0.0423(5) 0.0299(4) 0.0229(3) -0.0047(3) -0.0060(3) -0.0001(3)
C(1A) 0.0740(10) 0.0380(10) 0.0340(10) 0.0020(10) 0.0140(10) -0.0070(10)
C(2A) 0.0740(10) 0.0460(10) 0.0860(10) 0.0040(10) -0.0530(10) -0.0080(10)
C(3A) 0.0387(6) 0.0303(6) 0.0312(5) 0.0047(5) -0.0124(5) -0.0103(4)
C(4A) 0.0298(6) 0.0377(7) 0.0390(6) -0.0074(5) -0.0024(5) -0.0159(5)
C(5A) 0.0273(5) 0.0358(6) 0.0363(6) -0.0118(5) 0.0031(5) -0.0140(5)
C(6A) 0.0202(5) 0.0252(5) 0.0283(5) -0.0031(4) 0.0016(4) -0.0078(4)
C(7A) 0.0180(4) 0.0221(5) 0.0280(5) -0.0029(4) 0.0027(4) -0.0048(4)
C(8A) 0.0358(7) 0.0226(5) 0.0401(6) -0.0045(5) 0.0058(5) 0.0012(5)
C(9A) 0.0182(4) 0.0182(5) 0.0250(4) -0.0019(3) 0.0012(3) -0.0014(3)
C(10A) 0.0188(4) 0.0198(5) 0.0253(5) -0.0015(3) 0.0023(4) -0.0008(4)
C(11A) 0.0195(4) 0.0196(5) 0.0204(4) -0.0009(3) -0.0011(3) -0.0007(3)
C(12A) 0.0278(5) 0.0197(5) 0.0250(5) -0.0059(4) -0.0031(4) 0.0020(4)
C(13A) 0.0220(4) 0.0197(5) 0.0242(5) -0.0022(4) -0.0013(4) -0.0004(4)
C(14A) 0.0273(5) 0.0243(5) 0.0238(5) -0.0026(4) -0.0027(4) -0.0022(4)
C(15A) 0.0229(5) 0.0250(5) 0.0264(5) -0.0010(4) -0.0002(4) -0.0059(4)
C(16A) 0.0172(4) 0.0203(5) 0.0216(4) 0.0007(3) 0.0007(3) -0.0008(3)
C(17A) 0.0166(4) 0.0246(5) 0.0258(5) 0.0020(4) 0.0026(4) -0.0004(4)
C(18A) 0.0214(5) 0.0252(5) 0.0234(5) 0.0018(4) 0.0046(4) -0.0006(4)
C(19A) 0.0229(5) 0.0218(5) 0.0229(4) -0.0002(4) 0.0018(4) -0.0020(4)
C(20A) 0.0213(5) 0.0259(5) 0.0226(5) -0.0027(4) 0.0011(4) -0.0016(4)
C(21A) 0.0188(4) 0.0226(5) 0.0228(4) -0.0013(4) 0.0017(4) -0.0010(4)
C(22A) 0.0321(6) 0.0326(6) 0.0233(5) -0.0025(5) -0.0027(4) -0.0033(4)
C(23A) 0.0372(6) 0.0310(6) 0.0221(5) -0.0004(5) -0.0007(4) -0.0066(4)
C(24A) 0.0464(7) 0.0263(5) 0.0242(5) 0.0069(5) -0.0025(5) -0.0024(4)
C(25A) 0.0730(10) 0.0420(10) 0.0240(10) 0.0130(10) -0.0080(10) -0.0010(10)
C(26A) 0.0452(8) 0.0798(12) 0.0365(7) 0.0199(8) -0.0071(6) -0.0104(8)
C(1B) 0.0750(10) 0.0290(10) 0.0370(10) 0.0010(10) -0.0290(10) 0.0000(10)
C(2B) 0.0494(8) 0.0339(7) 0.0416(7) 0.0005(6) 0.0107(6) -0.0024(6)
C(3B) 0.0395(6) 0.0237(5) 0.0251(5) 0.0021(5) -0.0095(4) -0.0013(4)
C(4B) 0.0306(6) 0.0300(6) 0.0304(5) -0.0010(4) -0.0105(4) -0.0057(4)
C(5B) 0.0239(5) 0.0282(6) 0.0313(5) -0.0041(4) -0.0081(4) -0.0045(4)
C(6B) 0.0194(4) 0.0202(5) 0.0268(5) -0.0013(4) -0.0045(4) -0.0016(4)
C(7B) 0.0192(4) 0.0177(4) 0.0246(5) -0.0020(4) -0.0025(3) -0.0008(4)
C(8B) 0.0257(6) 0.0338(7) 0.0489(7) -0.0056(5) 0.0051(5) 0.0076(6)
C(9B) 0.0188(4) 0.0156(4) 0.0220(4) -0.0021(3) -0.0009(3) 0.0009(3)
C(10B) 0.0222(4) 0.0182(4) 0.0222(4) -0.0048(4) -0.0018(3) 0.0021(3)
C(11B) 0.0211(4) 0.0186(4) 0.0173(4) -0.0014(3) -0.0010(3) 0.0004(3)
C(12B) 0.0223(5) 0.0194(4) 0.0216(4) -0.0062(4) -0.0003(4) -0.0006(3)
C(13B) 0.0205(4) 0.0182(4) 0.0195(4) -0.0029(3) -0.0003(3) 0.0002(3)
C(14B) 0.0253(5) 0.0218(5) 0.0209(4) -0.0047(4) -0.0016(4) 0.0014(4)
C(15B) 0.0236(5) 0.0214(5) 0.0231(4) -0.0015(4) -0.0032(4) 0.0003(4)
C(16B) 0.0201(4) 0.0174(4) 0.0192(4) 0.0003(3) -0.0006(3) 0.0004(3)
C(17B) 0.0288(5) 0.0171(5) 0.0223(4) 0.0012(4) -0.0017(4) -0.0006(4)
C(18B) 0.0328(5) 0.0188(5) 0.0236(5) 0.0006(4) -0.0043(4) 0.0005(4)
C(19B) 0.0236(4) 0.0218(5) 0.0210(4) -0.0001(4) -0.0017(4) -0.0008(4)
C(20B) 0.0252(5) 0.0204(5) 0.0220(4) 0.0022(4) -0.0001(4) -0.0030(4)
C(21B) 0.0239(5) 0.0182(5) 0.0217(4) 0.0016(4) -0.0001(3) -0.0007(4)
C(22B) 0.0343(6) 0.0299(6) 0.0242(5) 0.0057(5) -0.0051(4) -0.0039(4)
C(23B) 0.0272(5) 0.0404(6) 0.0225(5) 0.0026(5) -0.0024(4) -0.0040(4)
C(24B) 0.0302(6) 0.0373(6) 0.0252(5) -0.0037(5) -0.0040(4) 0.0024(4)
C(25B) 0.0554(9) 0.0576(10) 0.0296(6) -0.0130(8) -0.0124(6) 0.0112(6)
C(26B) 0.0399(8) 0.0447(8) 0.0449(8) 0.0135(6) -0.0015(6) 0.0042(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1A) C(7A) 1_555 1_555 1.3700(11) yes
O(2A) C(10A) 1_555 1_555 1.2301(12) yes
O(3A) C(12A) 1_555 1_555 1.3454(12) yes
O(3A) C(13A) 1_555 1_555 1.3593(12) yes
O(4A) C(15A) 1_555 1_555 1.3515(12) yes
O(5A) C(19A) 1_555 1_555 1.3592(12) yes
O(5A) C(22A) 1_555 1_555 1.4228(14) yes
O(1B) C(7B) 1_555 1_555 1.3665(12) yes
O(2B) C(10B) 1_555 1_555 1.2285(12) yes
O(3B) C(12B) 1_555 1_555 1.3486(11) yes
O(3B) C(13B) 1_555 1_555 1.3620(11) yes
O(4B) C(15B) 1_555 1_555 1.3578(12) yes
O(5B) C(19B) 1_555 1_555 1.3649(11) yes
C(1A) H(1A) 1_555 1_555 1.11(2) yes
C(1A) H(2A) 1_555 1_555 1.03(2) yes
C(1A) H(3A) 1_555 1_555 1.17(2) yes
C(2A) C(3A) 1_555 1_555 1.5172(19) yes
C(2A) H(4A) 1_555 1_555 1.038(16) yes
C(2A) H(5A) 1_555 1_555 1.12(3) yes
C(2A) H(6A) 1_555 1_555 1.17(3) yes
C(3A) C(4A) 1_555 1_555 1.4997(18) yes
C(4A) C(5A) 1_555 1_555 1.3348(18) yes
C(4A) H(7A) 1_555 1_555 1.009(17) yes
C(5A) C(6A) 1_555 1_555 1.4645(15) yes
C(5A) H(8A) 1_555 1_555 1.057(17) yes
C(6A) C(7A) 1_555 1_555 1.3900(14) yes
C(6A) C(15A) 1_555 1_555 1.4160(15) yes
C(7A) C(9A) 1_555 1_555 1.4264(13) yes
C(8A) H(9A) 1_555 1_555 0.97(2) yes
C(8A) H(10A) 1_555 1_555 0.98(2) yes
C(8A) H(11A) 1_555 1_555 1.03(2) yes
C(9A) C(10A) 1_555 1_555 1.4730(14) yes
C(9A) C(13A) 1_555 1_555 1.4059(14) yes
C(10A) C(11A) 1_555 1_555 1.4674(14) yes
C(11A) C(12A) 1_555 1_555 1.3456(14) yes
C(11A) C(16A) 1_555 1_555 1.4857(13) yes
C(12A) H(12A) 1_555 1_555 1.072(16) yes
C(13A) C(14A) 1_555 1_555 1.3946(14) yes
C(14A) C(15A) 1_555 1_555 1.3816(15) yes
C(14A) H(13A) 1_555 1_555 1.071(14) yes
C(16A) C(17A) 1_555 1_555 1.4055(13) yes
C(16A) C(21A) 1_555 1_555 1.3943(13) yes
C(17A) C(18A) 1_555 1_555 1.3827(14) yes
C(17A) H(14A) 1_555 1_555 1.044(14) yes
C(18A) C(19A) 1_555 1_555 1.4018(14) yes
C(18A) H(15A) 1_555 1_555 1.052(14) yes
C(19A) C(20A) 1_555 1_555 1.3971(14) yes
C(20A) C(21A) 1_555 1_555 1.3966(14) yes
C(20A) H(16A) 1_555 1_555 1.067(15) yes
C(21A) H(17A) 1_555 1_555 1.023(14) yes
C(22A) C(23A) 1_555 1_555 1.4919(15) yes
C(22A) H(18A) 1_555 1_555 1.094(18) yes
C(22A) H(19A) 1_555 1_555 1.070(17) yes
C(23A) C(24A) 1_555 1_555 1.3268(17) yes
C(23A) H(20A) 1_555 1_555 1.071(16) yes
C(24A) C(25A) 1_555 1_555 1.5002(16) yes
C(24A) C(26A) 1_555 1_555 1.498(2) yes
C(25A) H(21A) 1_555 1_555 1.03(2) yes
C(25A) H(22A) 1_555 1_555 1.03(3) yes
C(25A) H(23A) 1_555 1_555 1.07(2) yes
C(26A) H(24A) 1_555 1_555 1.073(18) yes
C(26A) H(25A) 1_555 1_555 1.02(2) yes
C(26A) H(26A) 1_555 1_555 1.06(2) yes
C(1B) C(3B) 1_555 1_555 1.5176(16) yes
C(1B) H(1B) 1_555 1_555 1.132(19) yes
C(1B) H(2B) 1_555 1_555 1.030(19) yes
C(1B) H(3B) 1_555 1_555 1.05(2) yes
C(2B) C(3B) 1_555 1_555 1.5277(18) yes
C(2B) H(4B) 1_555 1_555 1.060(18) yes
C(2B) H(5B) 1_555 1_555 1.081(19) yes
C(2B) H(6B) 1_555 1_555 1.072(19) yes
C(3B) C(4B) 1_555 1_555 1.5019(17) yes
C(4B) C(5B) 1_555 1_555 1.3364(16) yes
C(4B) H(7B) 1_555 1_555 1.119(16) yes
C(5B) C(6B) 1_555 1_555 1.4664(14) yes
C(5B) H(8B) 1_555 1_555 1.087(16) yes
C(6B) C(7B) 1_555 1_555 1.3902(14) yes
C(6B) C(15B) 1_555 1_555 1.4119(14) yes
C(7B) C(9B) 1_555 1_555 1.4239(13) yes
C(8B) H(9B) 1_555 1_555 1.072(18) yes
C(8B) H(10B) 1_555 1_555 0.98(2) yes
C(8B) H(11B) 1_555 1_555 1.03(2) yes
C(9B) C(10B) 1_555 1_555 1.4737(13) yes
C(9B) C(13B) 1_555 1_555 1.4048(13) yes
C(10B) C(11B) 1_555 1_555 1.4730(13) yes
C(11B) C(12B) 1_555 1_555 1.3482(13) yes
C(11B) C(16B) 1_555 1_555 1.4854(13) yes
C(12B) H(12B) 1_555 1_555 1.053(14) yes
C(13B) C(14B) 1_555 1_555 1.3967(13) yes
C(14B) C(15B) 1_555 1_555 1.3838(14) yes
C(14B) H(13B) 1_555 1_555 1.051(16) yes
C(16B) C(17B) 1_555 1_555 1.4040(14) yes
C(16B) C(21B) 1_555 1_555 1.3983(13) yes
C(17B) C(18B) 1_555 1_555 1.3836(14) yes
C(17B) H(14B) 1_555 1_555 1.110(14) yes
C(18B) C(19B) 1_555 1_555 1.3966(14) yes
C(18B) H(15B) 1_555 1_555 1.065(15) yes
C(19B) C(20B) 1_555 1_555 1.3971(14) yes
C(20B) C(21B) 1_555 1_555 1.3961(14) yes
C(20B) H(16B) 1_555 1_555 1.058(15) yes
C(21B) H(17B) 1_555 1_555 1.097(15) yes
C(22B) C(23B) 1_555 1_555 1.4993(16) yes
C(22B) H(18B) 1_555 1_555 1.129(16) yes
C(22B) H(19B) 1_555 1_555 1.073(19) yes
C(23B) C(24B) 1_555 1_555 1.3320(16) yes
C(23B) H(20B) 1_555 1_555 1.068(17) yes
C(24B) C(25B) 1_555 1_555 1.5009(17) yes
C(24B) C(26B) 1_555 1_555 1.5047(18) yes
C(25B) H(21B) 1_555 1_555 1.06(2) yes
C(25B) H(22B) 1_555 1_555 1.08(2) yes
C(25B) H(23B) 1_555 1_555 1.05(2) yes
C(26B) H(24B) 1_555 1_555 1.01(2) yes
C(26B) H(25B) 1_555 1_555 1.15(2) yes
C(26B) H(26B) 1_555 1_555 1.06(2) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(12A) O(3A) C(13A) 1_555 1_555 1_555 119.04(8) yes
C(19A) O(5A) C(22A) 1_555 1_555 1_555 118.03(8) yes
C(12B) O(3B) C(13B) 1_555 1_555 1_555 119.36(8) yes
H(1A) C(1A) H(2A) 1_555 1_555 1_555 108.2(15) yes
H(1A) C(1A) H(3A) 1_555 1_555 1_555 117.7(14) yes
H(2A) C(1A) H(3A) 1_555 1_555 1_555 112.6(15) yes
C(3A) C(2A) H(4A) 1_555 1_555 1_555 96.3(9) yes
C(3A) C(2A) H(5A) 1_555 1_555 1_555 102.1(12) yes
C(3A) C(2A) H(6A) 1_555 1_555 1_555 111.4(11) yes
H(4A) C(2A) H(5A) 1_555 1_555 1_555 109.1(15) yes
H(4A) C(2A) H(6A) 1_555 1_555 1_555 113.7(15) yes
H(5A) C(2A) H(6A) 1_555 1_555 1_555 120.8(17) yes
C(2A) C(3A) C(4A) 1_555 1_555 1_555 113.20(13) yes
C(3A) C(4A) C(5A) 1_555 1_555 1_555 122.26(11) yes
C(3A) C(4A) H(7A) 1_555 1_555 1_555 116.5(9) yes
C(5A) C(4A) H(7A) 1_555 1_555 1_555 121.3(9) yes
C(4A) C(5A) C(6A) 1_555 1_555 1_555 119.85(12) yes
C(4A) C(5A) H(8A) 1_555 1_555 1_555 121.4(8) yes
C(6A) C(5A) H(8A) 1_555 1_555 1_555 118.7(8) yes
C(5A) C(6A) C(7A) 1_555 1_555 1_555 123.51(10) yes
C(5A) C(6A) C(15A) 1_555 1_555 1_555 117.34(10) yes
C(7A) C(6A) C(15A) 1_555 1_555 1_555 119.12(9) yes
O(1A) C(7A) C(6A) 1_555 1_555 1_555 117.38(8) yes
O(1A) C(7A) C(9A) 1_555 1_555 1_555 120.96(8) yes
C(6A) C(7A) C(9A) 1_555 1_555 1_555 121.58(9) yes
H(9A) C(8A) H(10A) 1_555 1_555 1_555 108.1(16) yes
H(9A) C(8A) H(11A) 1_555 1_555 1_555 106.9(14) yes
H(10A) C(8A) H(11A) 1_555 1_555 1_555 113.7(15) yes
C(7A) C(9A) C(10A) 1_555 1_555 1_555 124.41(9) yes
C(7A) C(9A) C(13A) 1_555 1_555 1_555 116.06(8) yes
C(10A) C(9A) C(13A) 1_555 1_555 1_555 119.36(8) yes
O(2A) C(10A) C(9A) 1_555 1_555 1_555 123.86(9) yes
O(2A) C(10A) C(11A) 1_555 1_555 1_555 121.57(9) yes
C(9A) C(10A) C(11A) 1_555 1_555 1_555 114.57(8) yes
C(10A) C(11A) C(12A) 1_555 1_555 1_555 120.05(9) yes
C(10A) C(11A) C(16A) 1_555 1_555 1_555 120.56(8) yes
C(12A) C(11A) C(16A) 1_555 1_555 1_555 119.36(9) yes
O(3A) C(12A) C(11A) 1_555 1_555 1_555 124.81(9) yes
O(3A) C(12A) H(12A) 1_555 1_555 1_555 113.3(7) yes
C(11A) C(12A) H(12A) 1_555 1_555 1_555 121.9(7) yes
O(3A) C(13A) C(9A) 1_555 1_555 1_555 122.01(8) yes
O(3A) C(13A) C(14A) 1_555 1_555 1_555 114.17(9) yes
C(9A) C(13A) C(14A) 1_555 1_555 1_555 123.81(9) yes
C(13A) C(14A) C(15A) 1_555 1_555 1_555 118.02(10) yes
C(13A) C(14A) H(13A) 1_555 1_555 1_555 120.0(7) yes
C(15A) C(14A) H(13A) 1_555 1_555 1_555 121.9(7) yes
O(4A) C(15A) C(6A) 1_555 1_555 1_555 121.80(9) yes
O(4A) C(15A) C(14A) 1_555 1_555 1_555 116.73(10) yes
C(6A) C(15A) C(14A) 1_555 1_555 1_555 121.34(10) yes
C(11A) C(16A) C(17A) 1_555 1_555 1_555 121.10(8) yes
C(11A) C(16A) C(21A) 1_555 1_555 1_555 120.10(8) yes
C(17A) C(16A) C(21A) 1_555 1_555 1_555 118.80(8) yes
C(16A) C(17A) C(18A) 1_555 1_555 1_555 120.55(9) yes
C(16A) C(17A) H(14A) 1_555 1_555 1_555 119.8(7) yes
C(18A) C(17A) H(14A) 1_555 1_555 1_555 119.6(7) yes
C(17A) C(18A) C(19A) 1_555 1_555 1_555 120.29(9) yes
C(17A) C(18A) H(15A) 1_555 1_555 1_555 122.9(7) yes
C(19A) C(18A) H(15A) 1_555 1_555 1_555 116.7(7) yes
O(5A) C(19A) C(18A) 1_555 1_555 1_555 115.33(8) yes
O(5A) C(19A) C(20A) 1_555 1_555 1_555 124.90(9) yes
C(18A) C(19A) C(20A) 1_555 1_555 1_555 119.77(9) yes
C(19A) C(20A) C(21A) 1_555 1_555 1_555 119.46(9) yes
C(19A) C(20A) H(16A) 1_555 1_555 1_555 121.6(7) yes
C(21A) C(20A) H(16A) 1_555 1_555 1_555 119.0(7) yes
C(16A) C(21A) C(20A) 1_555 1_555 1_555 121.11(9) yes
C(16A) C(21A) H(17A) 1_555 1_555 1_555 123.1(8) yes
C(20A) C(21A) H(17A) 1_555 1_555 1_555 115.7(8) yes
O(5A) C(22A) C(23A) 1_555 1_555 1_555 106.08(9) yes
O(5A) C(22A) H(18A) 1_555 1_555 1_555 106.6(8) yes
O(5A) C(22A) H(19A) 1_555 1_555 1_555 111.1(8) yes
C(23A) C(22A) H(18A) 1_555 1_555 1_555 110.6(8) yes
C(23A) C(22A) H(19A) 1_555 1_555 1_555 111.1(8) yes
H(18A) C(22A) H(19A) 1_555 1_555 1_555 111.2(11) yes
C(22A) C(23A) C(24A) 1_555 1_555 1_555 126.62(11) yes
C(22A) C(23A) H(20A) 1_555 1_555 1_555 114.9(8) yes
C(24A) C(23A) H(20A) 1_555 1_555 1_555 118.5(8) yes
C(23A) C(24A) C(25A) 1_555 1_555 1_555 120.61(12) yes
C(23A) C(24A) C(26A) 1_555 1_555 1_555 124.48(10) yes
C(25A) C(24A) C(26A) 1_555 1_555 1_555 114.90(12) yes
C(24A) C(25A) H(21A) 1_555 1_555 1_555 112.3(12) yes
C(24A) C(25A) H(22A) 1_555 1_555 1_555 110.7(12) yes
C(24A) C(25A) H(23A) 1_555 1_555 1_555 107.4(10) yes
H(21A) C(25A) H(22A) 1_555 1_555 1_555 105.5(17) yes
H(21A) C(25A) H(23A) 1_555 1_555 1_555 110.9(16) yes
H(22A) C(25A) H(23A) 1_555 1_555 1_555 110.0(17) yes
C(24A) C(26A) H(24A) 1_555 1_555 1_555 116.2(9) yes
C(24A) C(26A) H(25A) 1_555 1_555 1_555 110.2(12) yes
C(24A) C(26A) H(26A) 1_555 1_555 1_555 109.1(12) yes
H(24A) C(26A) H(25A) 1_555 1_555 1_555 102.4(15) yes
H(24A) C(26A) H(26A) 1_555 1_555 1_555 110.7(15) yes
H(25A) C(26A) H(26A) 1_555 1_555 1_555 107.7(16) yes
C(3B) C(1B) H(1B) 1_555 1_555 1_555 112.1(9) yes
C(3B) C(1B) H(2B) 1_555 1_555 1_555 103.6(10) yes
C(3B) C(1B) H(3B) 1_555 1_555 1_555 106.8(10) yes
H(1B) C(1B) H(2B) 1_555 1_555 1_555 109.7(13) yes
H(1B) C(1B) H(3B) 1_555 1_555 1_555 109.9(14) yes
H(2B) C(1B) H(3B) 1_555 1_555 1_555 114.6(14) yes
C(3B) C(2B) H(4B) 1_555 1_555 1_555 107.3(9) yes
C(3B) C(2B) H(5B) 1_555 1_555 1_555 111.5(10) yes
C(3B) C(2B) H(6B) 1_555 1_555 1_555 110.8(9) yes
H(4B) C(2B) H(5B) 1_555 1_555 1_555 106.0(14) yes
H(4B) C(2B) H(6B) 1_555 1_555 1_555 112.2(12) yes
H(5B) C(2B) H(6B) 1_555 1_555 1_555 108.9(13) yes
C(1B) C(3B) C(2B) 1_555 1_555 1_555 110.91(11) yes
C(1B) C(3B) C(4B) 1_555 1_555 1_555 111.29(11) yes
C(2B) C(3B) C(4B) 1_555 1_555 1_555 110.64(10) yes
C(3B) C(4B) C(5B) 1_555 1_555 1_555 121.90(10) yes
C(3B) C(4B) H(7B) 1_555 1_555 1_555 115.7(8) yes
C(5B) C(4B) H(7B) 1_555 1_555 1_555 122.4(8) yes
C(4B) C(5B) C(6B) 1_555 1_555 1_555 119.29(10) yes
C(4B) C(5B) H(8B) 1_555 1_555 1_555 122.1(7) yes
C(6B) C(5B) H(8B) 1_555 1_555 1_555 118.6(7) yes
C(5B) C(6B) C(7B) 1_555 1_555 1_555 123.31(9) yes
C(5B) C(6B) C(15B) 1_555 1_555 1_555 117.60(9) yes
C(7B) C(6B) C(15B) 1_555 1_555 1_555 119.06(9) yes
O(1B) C(7B) C(6B) 1_555 1_555 1_555 117.18(8) yes
O(1B) C(7B) C(9B) 1_555 1_555 1_555 120.97(8) yes
C(6B) C(7B) C(9B) 1_555 1_555 1_555 121.81(9) yes
H(9B) C(8B) H(10B) 1_555 1_555 1_555 112.9(14) yes
H(9B) C(8B) H(11B) 1_555 1_555 1_555 107.0(13) yes
H(10B) C(8B) H(11B) 1_555 1_555 1_555 113.2(14) yes
C(7B) C(9B) C(10B) 1_555 1_555 1_555 124.69(8) yes
C(7B) C(9B) C(13B) 1_555 1_555 1_555 116.16(8) yes
C(10B) C(9B) C(13B) 1_555 1_555 1_555 119.15(8) yes
O(2B) C(10B) C(9B) 1_555 1_555 1_555 123.47(9) yes
O(2B) C(10B) C(11B) 1_555 1_555 1_555 121.64(9) yes
C(9B) C(10B) C(11B) 1_555 1_555 1_555 114.89(8) yes
C(10B) C(11B) C(12B) 1_555 1_555 1_555 119.78(8) yes
C(10B) C(11B) C(16B) 1_555 1_555 1_555 120.66(8) yes
C(12B) C(11B) C(16B) 1_555 1_555 1_555 119.55(8) yes
O(3B) C(12B) C(11B) 1_555 1_555 1_555 124.48(9) yes
O(3B) C(12B) H(12B) 1_555 1_555 1_555 112.8(7) yes
C(11B) C(12B) H(12B) 1_555 1_555 1_555 122.7(7) yes
O(3B) C(13B) C(9B) 1_555 1_555 1_555 122.07(8) yes
O(3B) C(13B) C(14B) 1_555 1_555 1_555 114.47(8) yes
C(9B) C(13B) C(14B) 1_555 1_555 1_555 123.46(9) yes
C(13B) C(14B) C(15B) 1_555 1_555 1_555 118.25(9) yes
C(13B) C(14B) H(13B) 1_555 1_555 1_555 120.4(8) yes
C(15B) C(14B) H(13B) 1_555 1_555 1_555 121.4(8) yes
O(4B) C(15B) C(6B) 1_555 1_555 1_555 121.12(9) yes
O(4B) C(15B) C(14B) 1_555 1_555 1_555 117.53(9) yes
C(6B) C(15B) C(14B) 1_555 1_555 1_555 121.24(9) yes
C(11B) C(16B) C(17B) 1_555 1_555 1_555 121.16(8) yes
C(11B) C(16B) C(21B) 1_555 1_555 1_555 120.85(8) yes
C(17B) C(16B) C(21B) 1_555 1_555 1_555 117.99(8) yes
C(16B) C(17B) C(18B) 1_555 1_555 1_555 120.76(9) yes
C(16B) C(17B) H(14B) 1_555 1_555 1_555 120.4(7) yes
C(18B) C(17B) H(14B) 1_555 1_555 1_555 118.9(7) yes
C(17B) C(18B) C(19B) 1_555 1_555 1_555 120.72(9) yes
C(17B) C(18B) H(15B) 1_555 1_555 1_555 120.9(7) yes
C(19B) C(18B) H(15B) 1_555 1_555 1_555 118.4(7) yes
O(5B) C(19B) C(18B) 1_555 1_555 1_555 114.87(9) yes
O(5B) C(19B) C(20B) 1_555 1_555 1_555 125.62(9) yes
C(18B) C(19B) C(20B) 1_555 1_555 1_555 119.50(9) yes
C(19B) C(20B) C(21B) 1_555 1_555 1_555 119.30(9) yes
C(19B) C(20B) H(16B) 1_555 1_555 1_555 118.4(7) yes
C(21B) C(20B) H(16B) 1_555 1_555 1_555 122.3(7) yes
C(16B) C(21B) C(20B) 1_555 1_555 1_555 121.72(9) yes
C(16B) C(21B) H(17B) 1_555 1_555 1_555 120.3(7) yes
C(20B) C(21B) H(17B) 1_555 1_555 1_555 117.9(7) yes
C(23B) C(22B) H(18B) 1_555 1_555 1_555 113.6(8) yes
C(23B) C(22B) H(19B) 1_555 1_555 1_555 109.8(9) yes
H(18B) C(22B) H(19B) 1_555 1_555 1_555 109.5(12) yes
C(22B) C(23B) C(24B) 1_555 1_555 1_555 126.06(10) yes
C(22B) C(23B) H(20B) 1_555 1_555 1_555 118.9(8) yes
C(24B) C(23B) H(20B) 1_555 1_555 1_555 115.0(8) yes
C(23B) C(24B) C(25B) 1_555 1_555 1_555 121.75(12) yes
C(23B) C(24B) C(26B) 1_555 1_555 1_555 123.29(10) yes
C(25B) C(24B) C(26B) 1_555 1_555 1_555 114.95(12) yes
C(24B) C(25B) H(21B) 1_555 1_555 1_555 112.5(10) yes
C(24B) C(25B) H(22B) 1_555 1_555 1_555 111.8(11) yes
C(24B) C(25B) H(23B) 1_555 1_555 1_555 110.6(11) yes
H(21B) C(25B) H(22B) 1_555 1_555 1_555 106.8(15) yes
H(21B) C(25B) H(23B) 1_555 1_555 1_555 109.8(15) yes
H(22B) C(25B) H(23B) 1_555 1_555 1_555 104.9(16) yes
C(24B) C(26B) H(24B) 1_555 1_555 1_555 115.3(13) yes
C(24B) C(26B) H(25B) 1_555 1_555 1_555 109.5(10) yes
C(24B) C(26B) H(26B) 1_555 1_555 1_555 113.1(12) yes
H(24B) C(26B) H(25B) 1_555 1_555 1_555 105.8(16) yes
H(24B) C(26B) H(26B) 1_555 1_555 1_555 105.4(16) yes
H(25B) C(26B) H(26B) 1_555 1_555 1_555 107.3(15) yes