#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:07:03 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573777.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_1573777
loop_
_publ_author_name
'Wang, Zhen'
'Yu, Jiahui'
'Zhang, Jie'
'Zhang, Dengsong'
'Qiu, Zaozao'
'Xie, Zuowei'
_publ_section_title
;
 Palladium-catalyzed intramolecular aerobic oxidative cross-coupling of
 BH/CH between o-carborane and arenes.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3705
_journal_page_last               3712
_journal_paper_doi               10.1039/d4sc08496a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C26 H24 B10, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C28 H28 B10 O'
_chemical_formula_weight         488.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-11-29 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.849(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0683(8)
_cell_length_b                   18.8770(9)
_cell_length_c                   18.5211(10)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    225.00
_cell_measurement_theta_max      54.621
_cell_measurement_theta_min      3.851
_cell_volume                     5267.6(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      225.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36906
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.992
_diffrn_reflns_theta_min         2.551
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1673 before and 0.1054 after correction.
The Ratio of minimum to maximum transmission is 0.5808.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         9912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1886P)²+3.6012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2944
_refine_ls_wR_factor_ref         0.3440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5804
_reflns_number_total             9912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08496a2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 1573766--1573777.cif.'
_cod_database_code               1573777
_shelx_shelxl_version_number     2018/3
_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_max   0.984
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.848(3)
 0.152(3)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C6(H6A), C7(H7A), C11(H11), C12(H12A), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C4A(H4AB), C5A(H5A), C6A(H6AB), C7A(H7AB), C11A(H11A), C12A(H12C), C13A(H13A),
  C14A(H14A), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A)
3.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
3.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B12(H12), B3A(H3A),
 B4A(H4AA), B6A(H6AA), B7A(H7AA), B8A(H8A), B9A(H9A), B10A(H10A), B12A(H12B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
C1 C 0.0409(3) 0.3009(2) 0.5264(3) 0.0457(12) Uani 1 1 d . . . . .
C2 C 0.0878(3) 0.2932(2) 0.6217(3) 0.0452(12) Uani 1 1 d . . . . .
B3 B 0.0025(4) 0.2403(3) 0.5882(4) 0.0527(15) Uani 1 1 d . . . . .
H3 H -0.065753 0.244743 0.609577 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0145(3) 0.3610(3) 0.4996(3) 0.0459(12) Uani 1 1 d . . . . .
B4 B 0.0225(4) 0.2185(3) 0.4963(4) 0.0534(15) Uani 1 1 d . . . . .
H4 H -0.032218 0.204771 0.458014 0.064 Uiso 1 1 calc R U . . .
C4 C -0.0950(3) 0.3768(3) 0.5313(3) 0.0522(13) Uani 1 1 d . . . . .
H4A H -0.113155 0.349887 0.571182 0.063 Uiso 1 1 calc R U . . .
B5 B 0.1172(4) 0.2693(3) 0.4711(3) 0.0487(14) Uani 1 1 d . . . . .
C5 C -0.1486(4) 0.4302(3) 0.5066(3) 0.0588(14) Uani 1 1 d . . . . .
H5 H -0.201898 0.440626 0.530091 0.071 Uiso 1 1 calc R U . . .
B6 B 0.1503(4) 0.3177(3) 0.5502(3) 0.0444(13) Uani 1 1 d . . . . .
H6 H 0.177417 0.372252 0.546978 0.053 Uiso 1 1 calc R U . . .
C6 C -0.1240(4) 0.4687(3) 0.4469(3) 0.0646(15) Uani 1 1 d . . . . .
H6A H -0.160492 0.505479 0.429438 0.078 Uiso 1 1 calc R U . . .
B7 B 0.0939(4) 0.2069(3) 0.6418(4) 0.0518(15) Uani 1 1 d . . . . .
H7 H 0.084598 0.185752 0.697152 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0458(4) 0.4530(3) 0.4131(3) 0.0594(14) Uani 1 1 d . . . . .
H7A H -0.030200 0.479076 0.372001 0.071 Uiso 1 1 calc R U . . .
B8 B 0.0570(4) 0.1584(3) 0.5652(4) 0.0579(16) Uani 1 1 d . . . . .
H8 H 0.024557 0.106008 0.571205 0.069 Uiso 1 1 calc R U . . .
C8 C 0.0122(3) 0.3988(2) 0.4380(3) 0.0473(12) Uani 1 1 d . . . . .
B9 B 0.1286(4) 0.1774(3) 0.4923(4) 0.0559(16) Uani 1 1 d . . . . .
H9 H 0.144128 0.137537 0.450319 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0895(3) 0.3801(3) 0.3938(3) 0.0493(12) Uani 1 1 d . . . . .
B10 B 0.2085(4) 0.2400(3) 0.5249(3) 0.0499(14) Uani 1 1 d . . . . .
H10 H 0.276967 0.241799 0.503620 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1323(3) 0.3149(3) 0.4025(3) 0.0500(12) Uani 1 1 d . . . . .
B11 B 0.1888(4) 0.2574(3) 0.6174(3) 0.0484(14) Uani 1 1 d . . . . .
C11 C 0.1992(4) 0.2957(3) 0.3545(3) 0.0571(14) Uani 1 1 d . . . . .
H11 H 0.226667 0.251196 0.359112 0.069 Uiso 1 1 calc R U . . .
B12 B 0.1726(4) 0.1703(3) 0.5820(4) 0.0543(15) Uani 1 1 d . . . . .
H12 H 0.216703 0.125738 0.598052 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2254(4) 0.3415(3) 0.3001(3) 0.0647(16) Uani 1 1 d . . . . .
H12A H 0.269264 0.327619 0.267384 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1868(4) 0.4070(3) 0.2944(3) 0.0691(17) Uani 1 1 d . . . . .
H13 H 0.206295 0.438895 0.259077 0.083 Uiso 1 1 calc R U . . .
C14 C 0.1191(4) 0.4268(3) 0.3406(3) 0.0657(16) Uani 1 1 d . . . . .
H14 H 0.092957 0.471823 0.336021 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0734(3) 0.3465(3) 0.6799(3) 0.0460(12) Uani 1 1 d . . . . .
C16 C -0.0113(4) 0.3642(3) 0.6987(3) 0.0546(13) Uani 1 1 d . . . . .
H16 H -0.059780 0.342729 0.674952 0.066 Uiso 1 1 calc R U . . .
C17 C -0.0261(4) 0.4142(3) 0.7531(3) 0.0658(16) Uani 1 1 d . . . . .
H17 H -0.084309 0.427185 0.764840 0.079 Uiso 1 1 calc R U . . .
C18 C 0.0443(4) 0.4441(3) 0.7889(3) 0.0685(16) Uani 1 1 d . . . . .
H18 H 0.034386 0.478619 0.824379 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1290(4) 0.4241(3) 0.7735(3) 0.0658(16) Uani 1 1 d . . . . .
H19 H 0.176360 0.444179 0.799945 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1477(4) 0.3737(3) 0.7185(3) 0.0504(13) Uani 1 1 d . . . . .
C21 C 0.2407(3) 0.3502(3) 0.7104(3) 0.0492(12) Uani 1 1 d . . . . .
C22 C 0.2613(3) 0.2907(3) 0.6675(3) 0.0454(12) Uani 1 1 d . . . . .
C23 C 0.3485(3) 0.2680(3) 0.6640(3) 0.0512(13) Uani 1 1 d . . . . .
H23 H 0.362110 0.228972 0.634721 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4163(4) 0.3012(3) 0.7024(3) 0.0606(15) Uani 1 1 d . . . . .
H24 H 0.474653 0.283765 0.700486 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3970(4) 0.3602(4) 0.7436(4) 0.0712(17) Uani 1 1 d . . . . .
H25 H 0.442595 0.384182 0.768637 0.085 Uiso 1 1 calc R U . . .
C26 C 0.3112(4) 0.3834(3) 0.7477(3) 0.0644(15) Uani 1 1 d . . . . .
H26 H 0.298992 0.423142 0.776478 0.077 Uiso 1 1 calc R U . . .
C1A C 0.4571(3) 0.6996(3) 0.5313(3) 0.0502(13) Uani 1 1 d . . . . .
C2A C 0.4137(3) 0.7074(2) 0.6275(3) 0.0461(12) Uani 1 1 d . . . . .
B3A B 0.4937(4) 0.7619(3) 0.5930(4) 0.0539(15) Uani 1 1 d . . . . .
H3A H 0.562778 0.759625 0.614560 0.065 Uiso 1 1 calc R U . . .
C3A C 0.5145(3) 0.6406(3) 0.5056(3) 0.0503(13) Uani 1 1 d . . . . .
B4A B 0.4688(4) 0.7822(3) 0.5008(4) 0.0546(16) Uani 1 1 d . . . . .
H4AA H 0.521447 0.797656 0.462543 0.066 Uiso 1 1 calc R U . . .
C4A C 0.5968(3) 0.6286(3) 0.5372(3) 0.0568(14) Uani 1 1 d . . . . .
H4AB H 0.615180 0.657355 0.576055 0.068 Uiso 1 1 calc R U . . .
B5A B 0.3764(4) 0.7280(3) 0.4749(3) 0.0504(15) Uani 1 1 d . . . . .
C5A C 0.6530(4) 0.5756(3) 0.5135(3) 0.0608(15) Uani 1 1 d . . . . .
H5A H 0.707878 0.566874 0.536657 0.073 Uiso 1 1 calc R U . . .
B6A B 0.3502(4) 0.6796(3) 0.5549(3) 0.0488(14) Uani 1 1 d . . . . .
H6AA H 0.326655 0.623936 0.552123 0.059 Uiso 1 1 calc R U . . .
C6A C 0.6251(4) 0.5361(3) 0.4545(4) 0.0672(17) Uani 1 1 d . . . . .
H6AB H 0.661573 0.499574 0.437218 0.081 Uiso 1 1 calc R U . . .
B7A B 0.4044(4) 0.7936(3) 0.6454(4) 0.0541(16) Uani 1 1 d . . . . .
H7AA H 0.415189 0.816100 0.700234 0.065 Uiso 1 1 calc R U . . .
C7A C 0.5462(4) 0.5492(3) 0.4212(3) 0.0572(14) Uani 1 1 d . . . . .
H7AB H 0.530437 0.521658 0.380694 0.069 Uiso 1 1 calc R U . . .
B8A B 0.4344(4) 0.8410(3) 0.5682(4) 0.0606(17) Uani 1 1 d . . . . .
H8A H 0.464611 0.894412 0.573064 0.073 Uiso 1 1 calc R U . . .
C8A C 0.4870(3) 0.6013(3) 0.4437(3) 0.0505(13) Uani 1 1 d . . . . .
B9A B 0.3603(4) 0.8195(3) 0.4957(4) 0.0571(17) Uani 1 1 d . . . . .
H9A H 0.340523 0.858221 0.453377 0.069 Uiso 1 1 calc R U . . .
C9A C 0.4078(4) 0.6179(3) 0.3989(3) 0.0518(13) Uani 1 1 d . . . . .
B10A B 0.2856(4) 0.7548(3) 0.5289(3) 0.0492(14) Uani 1 1 d . . . . .
H10A H 0.216367 0.750348 0.507983 0.059 Uiso 1 1 calc R U . . .
C10A C 0.3603(3) 0.6818(3) 0.4066(3) 0.0500(13) Uani 1 1 d . . . . .
B11A B 0.3111(4) 0.7394(3) 0.6210(3) 0.0480(14) Uani 1 1 d . . . . .
C11A C 0.2921(4) 0.6984(3) 0.3574(3) 0.0613(15) Uani 1 1 d . . . . .
H11A H 0.262083 0.741739 0.362252 0.074 Uiso 1 1 calc R U . . .
B12A B 0.3208(4) 0.8266(3) 0.5855(4) 0.0573(16) Uani 1 1 d . . . . .
H12B H 0.275408 0.869973 0.601454 0.069 Uiso 1 1 calc R U . . .
C12A C 0.2675(4) 0.6536(3) 0.3021(3) 0.0680(16) Uani 1 1 d . . . . .
H12C H 0.222674 0.666586 0.268762 0.082 Uiso 1 1 calc R U . . .
C13A C 0.3102(4) 0.5890(4) 0.2966(3) 0.0714(17) Uani 1 1 d . . . . .
H13A H 0.292935 0.556782 0.260318 0.086 Uiso 1 1 calc R U . . .
C14A C 0.3775(4) 0.5719(3) 0.3440(3) 0.0640(16) Uani 1 1 d . . . . .
H14A H 0.404829 0.527342 0.339582 0.077 Uiso 1 1 calc R U . . .
C15A C 0.4337(3) 0.6548(3) 0.6859(3) 0.0488(12) Uani 1 1 d . . . . .
C16A C 0.5200(4) 0.6375(3) 0.7043(3) 0.0584(14) Uani 1 1 d . . . . .
H16A H 0.566034 0.659094 0.678626 0.070 Uiso 1 1 calc R U . . .
C17A C 0.5424(4) 0.5899(3) 0.7585(3) 0.0712(17) Uani 1 1 d . . . . .
H17A H 0.602005 0.578486 0.768846 0.085 Uiso 1 1 calc R U . . .
C18A C 0.4749(5) 0.5601(4) 0.7964(4) 0.0791(19) Uani 1 1 d . . . . .
H18A H 0.487805 0.526614 0.832657 0.095 Uiso 1 1 calc R U . . .
C19A C 0.3885(4) 0.5785(3) 0.7820(3) 0.0715(17) Uani 1 1 d . . . . .
H19A H 0.343737 0.557625 0.809708 0.086 Uiso 1 1 calc R U . . .
C20A C 0.3632(4) 0.6272(3) 0.7278(3) 0.0524(13) Uani 1 1 d . . . . .
C21A C 0.2693(4) 0.6500(3) 0.7190(3) 0.0520(13) Uani 1 1 d . . . . .
C22A C 0.2440(3) 0.7058(3) 0.6732(3) 0.0476(12) Uani 1 1 d . . . . .
C23A C 0.1559(3) 0.7277(3) 0.6705(3) 0.0557(14) Uani 1 1 d . . . . .
H23A H 0.139861 0.764850 0.639153 0.067 Uiso 1 1 calc R U . . .
C24A C 0.0916(4) 0.6973(3) 0.7117(3) 0.0644(16) Uani 1 1 d . . . . .
H24A H 0.032604 0.713582 0.709828 0.077 Uiso 1 1 calc R U . . .
C25A C 0.1165(4) 0.6420(3) 0.7561(4) 0.0708(17) Uani 1 1 d . . . . .
H25A H 0.072995 0.619565 0.783885 0.085 Uiso 1 1 calc R U . . .
C26A C 0.2025(4) 0.6185(3) 0.7611(3) 0.0683(17) Uani 1 1 d . . . . .
H26A H 0.217149 0.581216 0.792776 0.082 Uiso 1 1 calc R U . . .
O2S O 0.2340(3) 0.5047(2) 1.0179(2) 0.0724(12) Uani 1 1 d . . . . .
O1S O 0.2578(4) 0.4972(3) 0.9004(2) 0.0959(16) Uani 1 1 d . . . . .
C3S C 0.1488(4) 0.5404(4) 0.9983(4) 0.0753(18) Uani 1 1 d . . . . .
H3SA H 0.114272 0.511350 0.964206 0.090 Uiso 1 1 calc R U . . .
H3SB H 0.160096 0.586587 0.976016 0.090 Uiso 1 1 calc R U . . .
C2S C 0.2795(5) 0.4863(3) 0.9637(5) 0.088(2) Uani 1 1 d . . . . .
C1S C 0.3641(5) 0.4516(5) 0.9928(5) 0.120(3) Uani 1 1 d . . . . .
H1SA H 0.365085 0.454122 1.045152 0.179 Uiso 1 1 calc R U . . .
H1SB H 0.415367 0.476260 0.974119 0.179 Uiso 1 1 calc R U . . .
H1SC H 0.365672 0.402433 0.977789 0.179 Uiso 1 1 calc R U . . .
C4S C 0.0997(5) 0.5493(4) 1.0681(4) 0.091(2) Uani 1 1 d . . . . .
H4SA H 0.040519 0.567238 1.057860 0.136 Uiso 1 1 calc R U . . .
H4SB H 0.131459 0.582565 1.098924 0.136 Uiso 1 1 calc R U . . .
H4SC H 0.095615 0.503916 1.092291 0.136 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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
_geom_angle_publ_flag
B3 C1 C2 57.0(3) . . ?
B3 C1 B6 106.2(4) . . ?
C3 C1 C2 124.7(4) . . ?
C3 C1 B3 122.3(4) . . ?
C3 C1 B4 120.5(4) . . ?
C3 C1 B5 117.3(4) . . ?
C3 C1 B6 118.3(4) . . ?
B4 C1 C2 107.2(4) . . ?
B4 C1 B3 63.2(4) . . ?
B4 C1 B6 114.0(4) . . ?
B5 C1 C2 107.1(4) . . ?
B5 C1 B3 114.4(4) . . ?
B5 C1 B4 64.7(4) . . ?
B5 C1 B6 63.7(3) . . ?
B6 C1 C2 55.7(3) . . ?
B3 C2 C1 56.5(3) . . ?
B6 C2 C1 57.1(3) . . ?
B6 C2 B3 107.1(4) . . ?
B7 C2 C1 107.5(4) . . ?
B7 C2 B3 63.8(3) . . ?
B7 C2 B6 114.2(4) . . ?
B11 C2 C1 108.3(4) . . ?
B11 C2 B3 115.0(4) . . ?
B11 C2 B6 63.7(3) . . ?
B11 C2 B7 64.5(3) . . ?
C15 C2 C1 124.3(4) . . ?
C15 C2 B3 122.1(4) . . ?
C15 C2 B6 117.8(4) . . ?
C15 C2 B7 120.2(4) . . ?
C15 C2 B11 116.7(4) . . ?
C1 B3 C2 66.5(3) . . ?
C1 B3 H3 120.5 . . ?
C1 B3 B4 57.0(3) . . ?
C1 B3 B7 109.7(4) . . ?
C1 B3 B8 104.6(4) . . ?
C2 B3 H3 121.0 . . ?
C2 B3 B4 109.8(4) . . ?
C2 B3 B7 56.5(3) . . ?
C2 B3 B8 103.9(4) . . ?
B4 B3 H3 121.9 . . ?
B4 B3 B7 107.9(4) . . ?
B4 B3 B8 59.4(4) . . ?
B7 B3 H3 122.4 . . ?
B7 B3 B8 58.9(4) . . ?
B8 B3 H3 125.1 . . ?
C4 C3 C1 120.7(5) . . ?
C4 C3 C8 119.7(5) . . ?
C8 C3 C1 119.4(4) . . ?
C1 B4 B3 59.8(3) . . ?
C1 B4 H4 123.2 . . ?
C1 B4 B5 57.3(3) . . ?
C1 B4 B8 108.0(5) . . ?
C1 B4 B9 105.9(4) . . ?
B3 B4 H4 121.9 . . ?
B3 B4 B5 105.8(4) . . ?
B5 B4 H4 123.2 . . ?
B8 B4 B3 60.9(4) . . ?
B8 B4 H4 121.0 . . ?
B8 B4 B5 107.7(5) . . ?
B8 B4 B9 59.9(4) . . ?
B9 B4 B3 107.8(5) . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B5 60.1(3) . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 C3 122.1(5) . . ?
C5 C4 H4A 118.9 . . ?
C1 B5 B4 58.0(3) . . ?
C1 B5 B6 60.0(3) . . ?
C1 B5 B9 106.2(4) . . ?
C1 B5 B10 107.7(4) . . ?
B4 B5 B6 105.9(4) . . ?
B9 B5 B4 59.8(3) . . ?
B9 B5 B6 106.9(4) . . ?
B10 B5 B4 107.6(4) . . ?
B10 B5 B6 59.7(3) . . ?
B10 B5 B9 60.2(3) . . ?
C10 B5 C1 114.5(4) . . ?
C10 B5 B4 129.6(5) . . ?
C10 B5 B6 110.1(4) . . ?
C10 B5 B9 134.7(5) . . ?
C10 B5 B10 120.6(5) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C1 B6 B5 56.3(3) . . ?
C1 B6 H6 120.4 . . ?
C1 B6 B10 104.8(4) . . ?
C1 B6 B11 111.2(4) . . ?
C2 B6 C1 67.2(3) . . ?
C2 B6 B5 110.3(4) . . ?
C2 B6 H6 120.2 . . ?
C2 B6 B10 105.2(4) . . ?
C2 B6 B11 57.3(3) . . ?
B5 B6 H6 121.8 . . ?
B10 B6 B5 59.7(3) . . ?
B10 B6 H6 124.6 . . ?
B10 B6 B11 59.9(3) . . ?
B11 B6 B5 109.3(4) . . ?
B11 B6 H6 121.0 . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 C5 119.6(6) . . ?
C7 C6 H6A 120.2 . . ?
C2 B7 B3 59.8(3) . . ?
C2 B7 H7 123.2 . . ?
C2 B7 B8 107.9(4) . . ?
C2 B7 B11 57.6(3) . . ?
C2 B7 B12 105.9(4) . . ?
B3 B7 H7 121.9 . . ?
B8 B7 B3 60.7(4) . . ?
B8 B7 H7 120.8 . . ?
B8 B7 B11 108.4(5) . . ?
B8 B7 B12 60.2(4) . . ?
B11 B7 B3 106.4(4) . . ?
B11 B7 H7 122.6 . . ?
B12 B7 B3 107.7(5) . . ?
B12 B7 H7 122.1 . . ?
B12 B7 B11 60.3(3) . . ?
C6 C7 H7A 118.8 . . ?
C6 C7 C8 122.4(6) . . ?
C8 C7 H7A 118.8 . . ?
B3 B8 H8 122.5 . . ?
B4 B8 B3 59.7(3) . . ?
B4 B8 H8 121.1 . . ?
B4 B8 B12 108.6(5) . . ?
B7 B8 B3 60.4(3) . . ?
B7 B8 B4 109.3(4) . . ?
B7 B8 H8 120.9 . . ?
B7 B8 B9 108.5(5) . . ?
B7 B8 B12 60.0(4) . . ?
B9 B8 B3 106.9(4) . . ?
B9 B8 B4 60.0(4) . . ?
B9 B8 H8 122.0 . . ?
B9 B8 B12 60.2(4) . . ?
B12 B8 B3 107.4(4) . . ?
B12 B8 H8 121.7 . . ?
C3 C8 C7 116.5(5) . . ?
C3 C8 C9 124.3(4) . . ?
C7 C8 C9 118.8(5) . . ?
B4 B9 B5 60.1(3) . . ?
B4 B9 H9 121.5 . . ?
B4 B9 B10 107.4(4) . . ?
B4 B9 B12 108.4(4) . . ?
B5 B9 H9 121.7 . . ?
B5 B9 B10 59.6(3) . . ?
B8 B9 B4 60.0(4) . . ?
B8 B9 B5 107.8(4) . . ?
B8 B9 H9 122.1 . . ?
B8 B9 B10 106.9(4) . . ?
B8 B9 B12 60.0(4) . . ?
B10 B9 H9 122.5 . . ?
B12 B9 B5 108.1(4) . . ?
B12 B9 H9 121.4 . . ?
B12 B9 B10 59.7(4) . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 C14 119.0(5) . . ?
C14 C9 C8 120.0(5) . . ?
B5 B10 B9 60.2(3) . . ?
B5 B10 H10 120.5 . . ?
B5 B10 B12 108.9(4) . . ?
B6 B10 B5 60.6(3) . . ?
B6 B10 B9 107.6(4) . . ?
B6 B10 H10 122.3 . . ?
B6 B10 B12 107.4(4) . . ?
B9 B10 H10 121.7 . . ?
B11 B10 B5 110.2(4) . . ?
B11 B10 B6 60.1(3) . . ?
B11 B10 B9 109.1(4) . . ?
B11 B10 H10 120.5 . . ?
B11 B10 B12 60.4(3) . . ?
B12 B10 B9 60.1(4) . . ?
B12 B10 H10 121.8 . . ?
C9 C10 B5 120.6(4) . . ?
C9 C10 C11 119.3(5) . . ?
C11 C10 B5 119.4(5) . . ?
C2 B11 B6 59.1(3) . . ?
C2 B11 B7 57.9(3) . . ?
C2 B11 B10 106.7(4) . . ?
C2 B11 B12 105.7(4) . . ?
B6 B11 B7 105.4(4) . . ?
B6 B11 B12 106.9(4) . . ?
B7 B11 B12 59.7(3) . . ?
B10 B11 B6 60.0(3) . . ?
B10 B11 B7 107.0(4) . . ?
B10 B11 B12 59.9(3) . . ?
C22 B11 C2 116.3(4) . . ?
C22 B11 B6 112.2(4) . . ?
C22 B11 B7 128.6(5) . . ?
C22 B11 B10 121.6(5) . . ?
C22 B11 B12 132.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
B7 B12 B8 59.8(4) . . ?
B7 B12 B9 108.0(4) . . ?
B7 B12 B10 107.2(4) . . ?
B7 B12 B11 60.1(3) . . ?
B7 B12 H12 122.0 . . ?
B8 B12 B9 59.8(4) . . ?
B8 B12 B11 107.9(4) . . ?
B8 B12 H12 122.1 . . ?
B9 B12 B11 108.6(4) . . ?
B9 B12 H12 121.3 . . ?
B10 B12 B8 107.2(5) . . ?
B10 B12 B9 60.2(4) . . ?
B10 B12 B11 59.7(3) . . ?
B10 B12 H12 122.3 . . ?
B11 B12 H12 121.5 . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12A 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.5(6) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C2 119.6(5) . . ?
C16 C15 C20 121.0(5) . . ?
C20 C15 C2 119.2(4) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C19 116.1(5) . . ?
C15 C20 C21 125.6(5) . . ?
C19 C20 C21 118.1(5) . . ?
C22 C21 C20 120.8(5) . . ?
C26 C21 C20 121.8(5) . . ?
C26 C21 C22 117.3(5) . . ?
C21 C22 B11 119.8(4) . . ?
C23 C22 B11 120.5(5) . . ?
C23 C22 C21 119.3(5) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(5) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 118.7 . . ?
C25 C26 C21 122.5(6) . . ?
C25 C26 H26 118.7 . . ?
B3A C1A C2A 56.0(3) . . ?
C3A C1A C2A 124.2(4) . . ?
C3A C1A B3A 122.6(5) . . ?
C3A C1A B4A 121.6(4) . . ?
C3A C1A B5A 117.2(5) . . ?
C3A C1A B6A 117.8(4) . . ?
B4A C1A C2A 106.5(4) . . ?
B4A C1A B3A 63.5(4) . . ?
B4A C1A B5A 64.6(4) . . ?
B4A C1A B6A 113.4(4) . . ?
B5A C1A C2A 107.6(4) . . ?
B5A C1A B3A 114.6(4) . . ?
B5A C1A B6A 63.6(3) . . ?
B6A C1A C2A 56.3(3) . . ?
B6A C1A B3A 105.9(4) . . ?
B3A C2A C1A 56.4(3) . . ?
B3A C2A B6A 106.1(4) . . ?
B6A C2A C1A 56.1(3) . . ?
B7A C2A C1A 106.9(4) . . ?
B7A C2A B3A 63.3(3) . . ?
B7A C2A B6A 114.0(4) . . ?
B11A C2A C1A 106.9(4) . . ?
B11A C2A B3A 114.4(4) . . ?
B11A C2A B6A 63.2(3) . . ?
B11A C2A B7A 65.1(4) . . ?
C15A C2A C1A 123.8(4) . . ?
C15A C2A B3A 122.2(5) . . ?
C15A C2A B6A 117.9(4) . . ?
C15A C2A B7A 121.3(4) . . ?
C15A C2A B11A 118.0(4) . . ?
C1A B3A H3A 120.1 . . ?
C1A B3A B4A 56.8(3) . . ?
C1A B3A B7A 110.7(4) . . ?
C1A B3A B8A 104.1(5) . . ?
C2A B3A C1A 67.5(3) . . ?
C2A B3A H3A 120.2 . . ?
C2A B3A B4A 110.3(5) . . ?
C2A B3A B7A 57.0(3) . . ?
C2A B3A B8A 104.1(4) . . ?
B4A B3A H3A 122.4 . . ?
B4A B3A B8A 58.6(4) . . ?
B7A B3A H3A 122.0 . . ?
B7A B3A B4A 107.5(5) . . ?
B7A B3A B8A 58.8(4) . . ?
B8A B3A H3A 125.7 . . ?
C4A C3A C1A 120.4(5) . . ?
C4A C3A C8A 120.4(5) . . ?
C8A C3A C1A 118.9(5) . . ?
C1A B4A B3A 59.8(3) . . ?
C1A B4A H4AA 122.8 . . ?
C1A B4A B5A 58.0(3) . . ?
C1A B4A B8A 108.4(4) . . ?
C1A B4A B9A 106.6(4) . . ?
B3A B4A H4AA 121.7 . . ?
B3A B4A B5A 106.6(4) . . ?
B5A B4A H4AA 122.7 . . ?
B8A B4A B3A 61.0(4) . . ?
B8A B4A H4AA 120.6 . . ?
B8A B4A B5A 108.4(4) . . ?
B8A B4A B9A 60.5(4) . . ?
B9A B4A B3A 108.4(4) . . ?
B9A B4A H4AA 121.8 . . ?
B9A B4A B5A 60.1(4) . . ?
C3A C4A H4AB 118.9 . . ?
C3A C4A C5A 122.2(6) . . ?
C5A C4A H4AB 118.9 . . ?
C1A B5A B4A 57.4(3) . . ?
C1A B5A B6A 59.2(3) . . ?
C1A B5A B9A 105.8(5) . . ?
C1A B5A B10A 107.2(4) . . ?
B4A B5A B6A 104.5(4) . . ?
B9A B5A B4A 59.8(3) . . ?
B9A B5A B6A 106.4(4) . . ?
B10A B5A B4A 106.8(4) . . ?
B10A B5A B6A 60.0(3) . . ?
B10A B5A B9A 59.7(3) . . ?
C10A B5A C1A 115.5(4) . . ?
C10A B5A B4A 130.7(4) . . ?
C10A B5A B6A 110.7(4) . . ?
C10A B5A B9A 134.4(5) . . ?
C10A B5A B10A 120.3(5) . . ?
C4A C5A H5A 121.3 . . ?
C6A C5A C4A 117.3(6) . . ?
C6A C5A H5A 121.3 . . ?
C1A B6A C2A 67.6(3) . . ?
C1A B6A B5A 57.2(3) . . ?
C1A B6A H6AA 119.9 . . ?
C1A B6A B10A 105.4(4) . . ?
C1A B6A B11A 111.0(4) . . ?
C2A B6A B5A 111.4(4) . . ?
C2A B6A H6AA 119.9 . . ?
C2A B6A B10A 105.3(4) . . ?
C2A B6A B11A 56.9(3) . . ?
B5A B6A H6AA 121.3 . . ?
B10A B6A B5A 59.8(3) . . ?
B10A B6A H6AA 124.6 . . ?
B11A B6A B5A 109.0(4) . . ?
B11A B6A H6AA 121.6 . . ?
B11A B6A B10A 59.6(3) . . ?
C5A C6A H6AB 119.5 . . ?
C7A C6A C5A 121.0(5) . . ?
C7A C6A H6AB 119.5 . . ?
C2A B7A B3A 59.7(3) . . ?
C2A B7A H7AA 123.0 . . ?
C2A B7A B8A 108.1(4) . . ?
C2A B7A B11A 57.3(3) . . ?
C2A B7A B12A 106.1(5) . . ?
B3A B7A H7AA 121.8 . . ?
B3A B7A B11A 105.5(4) . . ?
B3A B7A B12A 108.1(5) . . ?
B8A B7A B3A 61.2(4) . . ?
B8A B7A H7AA 121.0 . . ?
B8A B7A B11A 107.2(5) . . ?
B8A B7A B12A 60.0(4) . . ?
B11A B7A H7AA 123.7 . . ?
B12A B7A H7AA 122.0 . . ?
B12A B7A B11A 59.8(4) . . ?
C6A C7A H7AB 118.2 . . ?
C6A C7A C8A 123.6(6) . . ?
C8A C7A H7AB 118.2 . . ?
B3A B8A H8A 122.2 . . ?
B4A B8A B3A 60.4(4) . . ?
B4A B8A H8A 120.5 . . ?
B4A B8A B9A 60.5(4) . . ?
B4A B8A B12A 109.2(5) . . ?
B7A B8A B3A 60.0(3) . . ?
B7A B8A B4A 109.9(4) . . ?
B7A B8A H8A 120.5 . . ?
B7A B8A B9A 109.4(5) . . ?
B7A B8A B12A 60.7(4) . . ?
B9A B8A B3A 107.9(5) . . ?
B9A B8A H8A 121.4 . . ?
B12A B8A B3A 107.8(4) . . ?
B12A B8A H8A 121.4 . . ?
B12A B8A B9A 60.2(4) . . ?
C3A C8A C9A 124.5(5) . . ?
C7A C8A C3A 115.3(5) . . ?
C7A C8A C9A 119.8(5) . . ?
B4A B9A B5A 60.1(3) . . ?
B4A B9A H9A 122.3 . . ?
B5A B9A H9A 121.3 . . ?
B8A B9A B4A 59.0(4) . . ?
B8A B9A B5A 107.3(4) . . ?
B8A B9A H9A 122.8 . . ?
B10A B9A B4A 107.3(4) . . ?
B10A B9A B5A 60.0(3) . . ?
B10A B9A B8A 106.9(4) . . ?
B10A B9A H9A 122.1 . . ?
B10A B9A B12A 60.4(4) . . ?
B12A B9A B4A 107.5(5) . . ?
B12A B9A B5A 108.9(4) . . ?
B12A B9A B8A 59.6(4) . . ?
B12A B9A H9A 121.3 . . ?
C10A C9A C8A 122.1(5) . . ?
C14A C9A C8A 121.7(5) . . ?
C14A C9A C10A 116.2(5) . . ?
B5A B10A B6A 60.3(3) . . ?
B5A B10A H10A 120.6 . . ?
B5A B10A B12A 108.7(4) . . ?
B6A B10A H10A 122.7 . . ?
B6A B10A B12A 106.8(5) . . ?
B9A B10A B5A 60.3(3) . . ?
B9A B10A B6A 107.1(4) . . ?
B9A B10A H10A 121.9 . . ?
B9A B10A B12A 59.9(4) . . ?
B11A B10A B5A 109.7(4) . . ?
B11A B10A B6A 59.9(3) . . ?
B11A B10A B9A 108.5(5) . . ?
B11A B10A H10A 120.9 . . ?
B11A B10A B12A 60.1(4) . . ?
B12A B10A H10A 122.1 . . ?
C9A C10A B5A 119.3(5) . . ?
C11A C10A B5A 120.6(5) . . ?
C11A C10A C9A 119.6(5) . . ?
C2A B11A B6A 60.0(3) . . ?
C2A B11A B7A 57.6(3) . . ?
C2A B11A B10A 108.6(4) . . ?
C2A B11A B12A 106.3(4) . . ?
B6A B11A B7A 105.7(4) . . ?
B6A B11A B12A 107.7(4) . . ?
B10A B11A B6A 60.6(3) . . ?
B10A B11A B7A 108.0(4) . . ?
B10A B11A B12A 60.6(4) . . ?
B12A B11A B7A 59.8(4) . . ?
C22A B11A C2A 115.0(5) . . ?
C22A B11A B6A 113.5(4) . . ?
C22A B11A B7A 126.4(5) . . ?
C22A B11A B10A 122.5(5) . . ?
C22A B11A B12A 132.0(4) . . ?
C10A C11A H11A 118.8 . . ?
C12A C11A C10A 122.4(6) . . ?
C12A C11A H11A 118.8 . . ?
B7A B12A B10A 107.6(4) . . ?
B7A B12A H12B 121.6 . . ?
B8A B12A B7A 59.2(4) . . ?
B8A B12A B9A 60.2(4) . . ?
B8A B12A B10A 106.9(4) . . ?
B8A B12A B11A 107.1(4) . . ?
B8A B12A H12B 122.5 . . ?
B9A B12A B7A 108.2(4) . . ?
B9A B12A B10A 59.7(4) . . ?
B9A B12A B11A 107.8(4) . . ?
B9A B12A H12B 121.4 . . ?
B10A B12A H12B 122.5 . . ?
B11A B12A B7A 60.4(3) . . ?
B11A B12A B10A 59.4(3) . . ?
B11A B12A H12B 122.0 . . ?
C11A C12A H12C 120.8 . . ?
C11A C12A C13A 118.4(6) . . ?
C13A C12A H12C 120.8 . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.1(6) . . ?
C14A C13A H13A 119.9 . . ?
C9A C14A H14A 118.5 . . ?
C13A C14A C9A 123.1(6) . . ?
C13A C14A H14A 118.5 . . ?
C16A C15A C2A 121.0(5) . . ?
C16A C15A C20A 119.1(5) . . ?
C20A C15A C2A 119.6(5) . . ?
C15A C16A H16A 118.2 . . ?
C15A C16A C17A 123.5(6) . . ?
C17A C16A H16A 118.2 . . ?
C16A C17A H17A 121.2 . . ?
C18A C17A C16A 117.6(6) . . ?
C18A C17A H17A 121.2 . . ?
C17A C18A H18A 119.7 . . ?
C17A C18A C19A 120.6(6) . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A H19A 118.3 . . ?
C18A C19A C20A 123.4(6) . . ?
C20A C19A H19A 118.3 . . ?
C15A C20A C21A 123.4(5) . . ?
C19A C20A C15A 115.6(5) . . ?
C19A C20A C21A 120.9(5) . . ?
C22A C21A C20A 122.3(4) . . ?
C22A C21A C26A 117.4(5) . . ?
C26A C21A C20A 120.2(5) . . ?
C21A C22A B11A 120.8(5) . . ?
C23A C22A B11A 119.2(5) . . ?
C23A C22A C21A 119.8(5) . . ?
C22A C23A H23A 118.7 . . ?
C24A C23A C22A 122.6(6) . . ?
C24A C23A H23A 118.7 . . ?
C23A C24A H24A 121.3 . . ?
C23A C24A C25A 117.5(6) . . ?
C25A C24A H24A 121.3 . . ?
C24A C25A H25A 118.8 . . ?
C26A C25A C24A 122.3(5) . . ?
C26A C25A H25A 118.8 . . ?
C21A C26A H26A 119.8 . . ?
C25A C26A C21A 120.4(6) . . ?
C25A C26A H26A 119.8 . . ?
C2S O2S C3S 113.7(6) . . ?
O2S C3S H3SA 110.6 . . ?
O2S C3S H3SB 110.6 . . ?
O2S C3S C4S 105.8(5) . . ?
H3SA C3S H3SB 108.7 . . ?
C4S C3S H3SA 110.6 . . ?
C4S C3S H3SB 110.6 . . ?
O2S C2S C1S 107.1(7) . . ?
O1S C2S O2S 124.6(8) . . ?
O1S C2S C1S 128.2(7) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.898(7) . ?
C1 B3 1.725(8) . ?
C1 C3 1.489(7) . ?
C1 B4 1.675(7) . ?
C1 B5 1.662(7) . ?
C1 B6 1.730(8) . ?
C2 B3 1.734(8) . ?
C2 B6 1.700(7) . ?
C2 B7 1.673(7) . ?
C2 B11 1.667(8) . ?
C2 C15 1.493(7) . ?
B3 H3 1.1100 . ?
B3 B4 1.783(9) . ?
B3 B7 1.800(9) . ?
B3 B8 1.805(8) . ?
C3 C4 1.387(7) . ?
C3 C8 1.410(7) . ?
B4 H4 1.1100 . ?
B4 B5 1.786(9) . ?
B4 B8 1.779(9) . ?
B4 B9 1.779(9) . ?
C4 H4A 0.9400 . ?
C4 C5 1.368(7) . ?
B5 B6 1.792(8) . ?
B5 B9 1.785(8) . ?
B5 B10 1.776(9) . ?
B5 C10 1.554(8) . ?
C5 H5 0.9400 . ?
C5 C6 1.377(8) . ?
B6 H6 1.1100 . ?
B6 B10 1.776(8) . ?
B6 B11 1.776(8) . ?
C6 H6A 0.9400 . ?
C6 C7 1.376(8) . ?
B7 H7 1.1100 . ?
B7 B8 1.772(9) . ?
B7 B11 1.783(8) . ?
B7 B12 1.776(9) . ?
C7 H7A 0.9400 . ?
C7 C8 1.416(7) . ?
B8 H8 1.1100 . ?
B8 B9 1.777(10) . ?
B8 B12 1.780(9) . ?
C8 C9 1.476(7) . ?
B9 H9 1.1100 . ?
B9 B10 1.786(9) . ?
B9 B12 1.784(9) . ?
C9 C10 1.398(7) . ?
C9 C14 1.400(7) . ?
B10 H10 1.1100 . ?
B10 B11 1.774(8) . ?
B10 B12 1.777(9) . ?
C10 C11 1.402(7) . ?
B11 B12 1.786(8) . ?
B11 C22 1.556(8) . ?
C11 H11 0.9400 . ?
C11 C12 1.389(8) . ?
B12 H12 1.1100 . ?
C12 H12A 0.9400 . ?
C12 C13 1.370(8) . ?
C13 H13 0.9400 . ?
C13 C14 1.393(8) . ?
C14 H14 0.9400 . ?
C15 C16 1.370(7) . ?
C15 C20 1.415(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.400(8) . ?
C17 H17 0.9400 . ?
C17 C18 1.364(9) . ?
C18 H18 0.9400 . ?
C18 C19 1.365(8) . ?
C19 H19 0.9400 . ?
C19 C20 1.425(7) . ?
C20 C21 1.479(7) . ?
C21 C22 1.413(7) . ?
C21 C26 1.407(8) . ?
C22 C23 1.383(7) . ?
C23 H23 0.9400 . ?
C23 C24 1.385(8) . ?
C24 H24 0.9400 . ?
C24 C25 1.384(9) . ?
C25 H25 0.9400 . ?
C25 C26 1.368(8) . ?
C26 H26 0.9400 . ?
C1A C2A 1.911(7) . ?
C1A B3A 1.724(9) . ?
C1A C3A 1.494(7) . ?
C1A B4A 1.668(7) . ?
C1A B5A 1.679(8) . ?
C1A B6A 1.716(7) . ?
C2A B3A 1.716(7) . ?
C2A B6A 1.720(8) . ?
C2A B7A 1.668(7) . ?
C2A B11A 1.663(8) . ?
C2A C15A 1.495(7) . ?
B3A H3A 1.1100 . ?
B3A B4A 1.785(10) . ?
B3A B7A 1.776(8) . ?
B3A B8A 1.796(9) . ?
C3A C4A 1.381(8) . ?
C3A C8A 1.421(8) . ?
B4A H4AA 1.1100 . ?
B4A B5A 1.787(9) . ?
B4A B8A 1.754(9) . ?
B4A B9A 1.781(9) . ?
C4A H4AB 0.9400 . ?
C4A C5A 1.387(7) . ?
B5A B6A 1.790(8) . ?
B5A B9A 1.786(9) . ?
B5A B10A 1.781(8) . ?
B5A C10A 1.553(9) . ?
C5A H5A 0.9400 . ?
C5A C6A 1.384(9) . ?
B6A H6AA 1.1100 . ?
B6A B10A 1.785(8) . ?
B6A B11A 1.772(8) . ?
C6A H6AB 0.9400 . ?
C6A C7A 1.354(8) . ?
B7A H7AA 1.1100 . ?
B7A B8A 1.753(9) . ?
B7A B11A 1.792(9) . ?
B7A B12A 1.780(10) . ?
C7A H7AB 0.9400 . ?
C7A C8A 1.396(7) . ?
B8A H8A 1.1100 . ?
B8A B9A 1.780(10) . ?
B8A B12A 1.768(9) . ?
C8A C9A 1.477(8) . ?
B9A H9A 1.1100 . ?
B9A B10A 1.777(8) . ?
B9A B12A 1.779(9) . ?
C9A C10A 1.411(7) . ?
C9A C14A 1.408(8) . ?
B10A H10A 1.1100 . ?
B10A B11A 1.767(9) . ?
B10A B12A 1.789(9) . ?
C10A C11A 1.399(8) . ?
B11A B12A 1.780(9) . ?
B11A C22A 1.546(7) . ?
C11A H11A 0.9400 . ?
C11A C12A 1.375(8) . ?
B12A H12B 1.1100 . ?
C12A H12C 0.9400 . ?
C12A C13A 1.383(9) . ?
C13A H13A 0.9400 . ?
C13A C14A 1.371(9) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.379(8) . ?
C15A C20A 1.423(7) . ?
C16A H16A 0.9400 . ?
C16A C17A 1.386(8) . ?
C17A H17A 0.9400 . ?
C17A C18A 1.366(9) . ?
C18A H18A 0.9400 . ?
C18A C19A 1.370(9) . ?
C19A H19A 0.9400 . ?
C19A C20A 1.409(8) . ?
C20A C21A 1.486(8) . ?
C21A C22A 1.402(7) . ?
C21A C26A 1.413(7) . ?
C22A C23A 1.390(7) . ?
C23A H23A 0.9400 . ?
C23A C24A 1.368(7) . ?
C24A H24A 0.9400 . ?
C24A C25A 1.377(9) . ?
C25A H25A 0.9400 . ?
C25A C26A 1.373(9) . ?
C26A H26A 0.9400 . ?
O2S C3S 1.490(7) . ?
O2S C2S 1.273(8) . ?
O1S C2S 1.229(9) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S C4S 1.508(9) . ?
C2S C1S 1.525(11) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1S H1SC 0.9700 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S H4SC 0.9700 . ?
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
_geom_torsion_publ_flag
C1 C2 B3 B4 38.0(4) . . . . ?
C1 C2 B3 B7 136.8(4) . . . . ?
C1 C2 B3 B8 100.2(4) . . . . ?
C1 C2 B6 B5 -37.1(3) . . . . ?
C1 C2 B6 B10 -99.9(4) . . . . ?
C1 C2 B6 B11 -137.5(4) . . . . ?
C1 C2 B7 B3 -36.8(4) . . . . ?
C1 C2 B7 B8 1.6(5) . . . . ?
C1 C2 B7 B11 102.4(4) . . . . ?
C1 C2 B7 B12 64.8(5) . . . . ?
C1 C2 B11 B6 36.7(3) . . . . ?
C1 C2 B11 B7 -101.2(4) . . . . ?
C1 C2 B11 B10 -1.3(5) . . . . ?
C1 C2 B11 B12 -63.9(5) . . . . ?
C1 C2 B11 C22 138.0(4) . . . . ?
C1 C2 C15 C16 56.5(6) . . . . ?
C1 C2 C15 C20 -128.3(5) . . . . ?
C1 B3 B4 B5 35.4(4) . . . . ?
C1 B3 B4 B8 137.1(5) . . . . ?
C1 B3 B4 B9 98.5(5) . . . . ?
C1 B3 B7 C2 41.8(4) . . . . ?
C1 B3 B7 B8 -95.6(5) . . . . ?
C1 B3 B7 B11 6.7(6) . . . . ?
C1 B3 B7 B12 -56.6(5) . . . . ?
C1 B3 B8 B4 -36.1(4) . . . . ?
C1 B3 B8 B7 104.5(4) . . . . ?
C1 B3 B8 B9 2.4(6) . . . . ?
C1 B3 B8 B12 65.7(5) . . . . ?
C1 C3 C4 C5 -178.0(5) . . . . ?
C1 C3 C8 C7 176.9(4) . . . . ?
C1 C3 C8 C9 4.5(7) . . . . ?
C1 B4 B5 B6 37.6(4) . . . . ?
C1 B4 B5 B9 138.2(5) . . . . ?
C1 B4 B5 B10 100.2(4) . . . . ?
C1 B4 B5 C10 -96.8(6) . . . . ?
C1 B4 B8 B3 38.2(4) . . . . ?
C1 B4 B8 B7 2.3(6) . . . . ?
C1 B4 B8 B9 -98.4(5) . . . . ?
C1 B4 B8 B12 -61.5(5) . . . . ?
C1 B4 B9 B5 -35.7(4) . . . . ?
C1 B4 B9 B8 101.8(5) . . . . ?
C1 B4 B9 B10 2.0(6) . . . . ?
C1 B4 B9 B12 65.1(5) . . . . ?
C1 B5 B6 C2 41.9(4) . . . . ?
C1 B5 B6 B10 138.1(4) . . . . ?
C1 B5 B6 B11 103.1(4) . . . . ?
C1 B5 B9 B4 36.0(4) . . . . ?
C1 B5 B9 B8 -1.9(6) . . . . ?
C1 B5 B9 B10 -101.4(5) . . . . ?
C1 B5 B9 B12 -65.2(5) . . . . ?
C1 B5 B10 B6 -37.4(4) . . . . ?
C1 B5 B10 B9 98.9(5) . . . . ?
C1 B5 B10 B11 -2.1(6) . . . . ?
C1 B5 B10 B12 62.4(5) . . . . ?
C1 B5 C10 C9 5.5(7) . . . . ?
C1 B5 C10 C11 175.9(4) . . . . ?
C1 B6 B10 B5 35.1(4) . . . . ?
C1 B6 B10 B9 -3.9(5) . . . . ?
C1 B6 B10 B11 -106.2(4) . . . . ?
C1 B6 B10 B12 -67.2(5) . . . . ?
C1 B6 B11 C2 -41.9(4) . . . . ?
C1 B6 B11 B7 -5.8(5) . . . . ?
C1 B6 B11 B10 95.2(4) . . . . ?
C1 B6 B11 B12 56.6(5) . . . . ?
C1 B6 B11 C22 -150.1(4) . . . . ?
C2 C1 B3 B4 -136.3(4) . . . . ?
C2 C1 B3 B7 -37.3(4) . . . . ?
C2 C1 B3 B8 -99.0(4) . . . . ?
C2 C1 C3 C4 -60.0(6) . . . . ?
C2 C1 C3 C8 124.5(5) . . . . ?
C2 C1 B4 B3 37.3(4) . . . . ?
C2 C1 B4 B5 -101.2(4) . . . . ?
C2 C1 B4 B8 -1.3(5) . . . . ?
C2 C1 B4 B9 -64.3(5) . . . . ?
C2 C1 B5 B4 101.3(4) . . . . ?
C2 C1 B5 B6 -36.0(3) . . . . ?
C2 C1 B5 B9 64.5(5) . . . . ?
C2 C1 B5 B10 1.3(5) . . . . ?
C2 C1 B5 C10 -135.9(4) . . . . ?
C2 C1 B6 B5 137.2(4) . . . . ?
C2 C1 B6 B10 100.6(4) . . . . ?
C2 C1 B6 B11 37.6(3) . . . . ?
C2 B3 B4 C1 -42.4(4) . . . . ?
C2 B3 B4 B5 -7.0(5) . . . . ?
C2 B3 B4 B8 94.8(5) . . . . ?
C2 B3 B4 B9 56.1(5) . . . . ?
C2 B3 B7 B8 -137.4(5) . . . . ?
C2 B3 B7 B11 -35.1(4) . . . . ?
C2 B3 B7 B12 -98.4(4) . . . . ?
C2 B3 B8 B4 -105.1(5) . . . . ?
C2 B3 B8 B7 35.5(4) . . . . ?
C2 B3 B8 B9 -66.5(5) . . . . ?
C2 B3 B8 B12 -3.2(6) . . . . ?
C2 B6 B10 B5 105.0(4) . . . . ?
C2 B6 B10 B9 66.0(5) . . . . ?
C2 B6 B10 B11 -36.4(4) . . . . ?
C2 B6 B10 B12 2.6(5) . . . . ?
C2 B6 B11 B7 36.1(4) . . . . ?
C2 B6 B11 B10 137.1(4) . . . . ?
C2 B6 B11 B12 98.5(4) . . . . ?
C2 B6 B11 C22 -108.2(5) . . . . ?
C2 B7 B8 B3 -37.9(4) . . . . ?
C2 B7 B8 B4 -2.4(6) . . . . ?
C2 B7 B8 B9 61.4(5) . . . . ?
C2 B7 B8 B12 98.4(5) . . . . ?
C2 B7 B11 B6 -36.6(4) . . . . ?
C2 B7 B11 B10 -99.4(4) . . . . ?
C2 B7 B11 B12 -137.5(5) . . . . ?
C2 B7 B11 C22 99.6(6) . . . . ?
C2 B7 B12 B8 -101.9(5) . . . . ?
C2 B7 B12 B9 -65.2(5) . . . . ?
C2 B7 B12 B10 -1.7(6) . . . . ?
C2 B7 B12 B11 36.4(4) . . . . ?
C2 B11 B12 B7 -36.5(4) . . . . ?
C2 B11 B12 B8 0.7(6) . . . . ?
C2 B11 B12 B9 64.0(5) . . . . ?
C2 B11 B12 B10 100.5(4) . . . . ?
C2 B11 C22 C21 -3.2(7) . . . . ?
C2 B11 C22 C23 -175.4(4) . . . . ?
C2 C15 C16 C17 -179.9(5) . . . . ?
C2 C15 C20 C19 -179.7(4) . . . . ?
C2 C15 C20 C21 -4.8(8) . . . . ?
B3 C1 C2 B6 148.0(4) . . . . ?
B3 C1 C2 B7 40.1(4) . . . . ?
B3 C1 C2 B11 108.3(4) . . . . ?
B3 C1 C2 C15 -108.7(5) . . . . ?
B3 C1 C3 C4 9.7(7) . . . . ?
B3 C1 C3 C8 -165.8(5) . . . . ?
B3 C1 B4 B5 -138.5(4) . . . . ?
B3 C1 B4 B8 -38.7(4) . . . . ?
B3 C1 B4 B9 -101.6(5) . . . . ?
B3 C1 B5 B4 40.5(4) . . . . ?
B3 C1 B5 B6 -96.8(5) . . . . ?
B3 C1 B5 B9 3.6(6) . . . . ?
B3 C1 B5 B10 -59.6(5) . . . . ?
B3 C1 B5 C10 163.3(4) . . . . ?
B3 C1 B6 C2 -27.6(4) . . . . ?
B3 C1 B6 B5 109.6(4) . . . . ?
B3 C1 B6 B10 73.0(5) . . . . ?
B3 C1 B6 B11 10.0(5) . . . . ?
B3 C2 B6 C1 27.6(4) . . . . ?
B3 C2 B6 B5 -9.5(5) . . . . ?
B3 C2 B6 B10 -72.3(5) . . . . ?
B3 C2 B6 B11 -109.9(4) . . . . ?
B3 C2 B7 B8 38.3(4) . . . . ?
B3 C2 B7 B11 139.2(4) . . . . ?
B3 C2 B7 B12 101.6(5) . . . . ?
B3 C2 B11 B6 97.6(4) . . . . ?
B3 C2 B11 B7 -40.3(4) . . . . ?
B3 C2 B11 B10 59.6(5) . . . . ?
B3 C2 B11 B12 -3.0(6) . . . . ?
B3 C2 B11 C22 -161.1(4) . . . . ?
B3 C2 C15 C16 -12.4(7) . . . . ?
B3 C2 C15 C20 162.8(5) . . . . ?
B3 B4 B5 C1 -36.5(4) . . . . ?
B3 B4 B5 B6 1.1(5) . . . . ?
B3 B4 B5 B9 101.7(5) . . . . ?
B3 B4 B5 B10 63.7(5) . . . . ?
B3 B4 B5 C10 -133.3(5) . . . . ?
B3 B4 B8 B7 -35.8(4) . . . . ?
B3 B4 B8 B9 -136.5(5) . . . . ?
B3 B4 B8 B12 -99.7(5) . . . . ?
B3 B4 B9 B5 -98.4(5) . . . . ?
B3 B4 B9 B8 39.1(4) . . . . ?
B3 B4 B9 B10 -60.7(5) . . . . ?
B3 B4 B9 B12 2.4(6) . . . . ?
B3 B7 B8 B4 35.5(4) . . . . ?
B3 B7 B8 B9 99.3(5) . . . . ?
B3 B7 B8 B12 136.4(5) . . . . ?
B3 B7 B11 C2 36.1(4) . . . . ?
B3 B7 B11 B6 -0.6(5) . . . . ?
B3 B7 B11 B10 -63.3(5) . . . . ?
B3 B7 B11 B12 -101.4(5) . . . . ?
B3 B7 B11 C22 135.7(5) . . . . ?
B3 B7 B12 B8 -39.2(4) . . . . ?
B3 B7 B12 B9 -2.4(6) . . . . ?
B3 B7 B12 B10 61.0(5) . . . . ?
B3 B7 B12 B11 99.1(4) . . . . ?
B3 B8 B9 B4 -38.3(4) . . . . ?
B3 B8 B9 B5 -0.4(6) . . . . ?
B3 B8 B9 B10 62.4(5) . . . . ?
B3 B8 B9 B12 100.7(5) . . . . ?
B3 B8 B12 B7 39.0(4) . . . . ?
B3 B8 B12 B9 -99.9(5) . . . . ?
B3 B8 B12 B10 -61.3(6) . . . . ?
B3 B8 B12 B11 1.6(6) . . . . ?
C3 C1 C2 B3 109.0(5) . . . . ?
C3 C1 C2 B6 -103.0(5) . . . . ?
C3 C1 C2 B7 149.1(5) . . . . ?
C3 C1 C2 B11 -142.7(4) . . . . ?
C3 C1 C2 C15 0.3(7) . . . . ?
C3 C1 B3 C2 -113.0(5) . . . . ?
C3 C1 B3 B4 110.7(5) . . . . ?
C3 C1 B3 B7 -150.4(5) . . . . ?
C3 C1 B3 B8 147.9(5) . . . . ?
C3 C1 B4 B3 -113.4(5) . . . . ?
C3 C1 B4 B5 108.0(5) . . . . ?
C3 C1 B4 B8 -152.1(5) . . . . ?
C3 C1 B4 B9 145.0(5) . . . . ?
C3 C1 B5 B4 -112.8(5) . . . . ?
C3 C1 B5 B6 109.9(5) . . . . ?
C3 C1 B5 B9 -149.7(4) . . . . ?
C3 C1 B5 B10 147.1(4) . . . . ?
C3 C1 B5 C10 10.0(7) . . . . ?
C3 C1 B6 C2 114.5(5) . . . . ?
C3 C1 B6 B5 -108.3(5) . . . . ?
C3 C1 B6 B10 -144.9(4) . . . . ?
C3 C1 B6 B11 152.1(4) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C3 C8 C9 C10 12.3(8) . . . . ?
C3 C8 C9 C14 -170.1(5) . . . . ?
B4 C1 C2 B3 -40.2(4) . . . . ?
B4 C1 C2 B6 107.7(4) . . . . ?
B4 C1 C2 B7 -0.1(5) . . . . ?
B4 C1 C2 B11 68.1(5) . . . . ?
B4 C1 C2 C15 -148.9(5) . . . . ?
B4 C1 B3 C2 136.3(4) . . . . ?
B4 C1 B3 B7 99.0(5) . . . . ?
B4 C1 B3 B8 37.3(4) . . . . ?
B4 C1 C3 C4 85.4(6) . . . . ?
B4 C1 C3 C8 -90.0(6) . . . . ?
B4 C1 B5 B6 -137.3(4) . . . . ?
B4 C1 B5 B9 -36.8(4) . . . . ?
B4 C1 B5 B10 -100.1(5) . . . . ?
B4 C1 B5 C10 122.8(5) . . . . ?
B4 C1 B6 C2 -95.0(4) . . . . ?
B4 C1 B6 B5 42.2(4) . . . . ?
B4 C1 B6 B10 5.6(6) . . . . ?
B4 C1 B6 B11 -57.4(5) . . . . ?
B4 B3 B7 C2 102.4(4) . . . . ?
B4 B3 B7 B8 -35.1(4) . . . . ?
B4 B3 B7 B11 67.2(5) . . . . ?
B4 B3 B7 B12 3.9(5) . . . . ?
B4 B3 B8 B7 140.6(5) . . . . ?
B4 B3 B8 B9 38.5(4) . . . . ?
B4 B3 B8 B12 101.8(5) . . . . ?
B4 B5 B6 C1 -36.7(4) . . . . ?
B4 B5 B6 C2 5.2(5) . . . . ?
B4 B5 B6 B10 101.4(4) . . . . ?
B4 B5 B6 B11 66.4(5) . . . . ?
B4 B5 B9 B8 -37.9(4) . . . . ?
B4 B5 B9 B10 -137.5(5) . . . . ?
B4 B5 B9 B12 -101.3(5) . . . . ?
B4 B5 B10 B6 -98.5(4) . . . . ?
B4 B5 B10 B9 37.8(4) . . . . ?
B4 B5 B10 B11 -63.3(5) . . . . ?
B4 B5 B10 B12 1.3(5) . . . . ?
B4 B5 C10 C9 73.2(7) . . . . ?
B4 B5 C10 C11 -116.4(6) . . . . ?
B4 B8 B9 B5 38.0(4) . . . . ?
B4 B8 B9 B10 100.7(5) . . . . ?
B4 B8 B9 B12 139.0(5) . . . . ?
B4 B8 B12 B7 102.0(5) . . . . ?
B4 B8 B12 B9 -36.8(4) . . . . ?
B4 B8 B12 B10 1.8(6) . . . . ?
B4 B8 B12 B11 64.7(6) . . . . ?
B4 B9 B10 B5 -37.9(4) . . . . ?
B4 B9 B10 B6 1.3(6) . . . . ?
B4 B9 B10 B11 64.9(5) . . . . ?
B4 B9 B10 B12 101.6(5) . . . . ?
B4 B9 B12 B7 0.1(6) . . . . ?
B4 B9 B12 B8 36.8(4) . . . . ?
B4 B9 B12 B10 -99.8(5) . . . . ?
B4 B9 B12 B11 -63.6(6) . . . . ?
C4 C3 C8 C7 1.4(7) . . . . ?
C4 C3 C8 C9 -171.0(5) . . . . ?
C4 C5 C6 C7 -0.1(9) . . . . ?
B5 C1 C2 B3 -108.3(4) . . . . ?
B5 C1 C2 B6 39.6(4) . . . . ?
B5 C1 C2 B7 -68.3(5) . . . . ?
B5 C1 C2 B11 0.0(5) . . . . ?
B5 C1 C2 C15 143.0(5) . . . . ?
B5 C1 B3 C2 95.2(4) . . . . ?
B5 C1 B3 B4 -41.1(4) . . . . ?
B5 C1 B3 B7 57.9(6) . . . . ?
B5 C1 B3 B8 -3.8(6) . . . . ?
B5 C1 C3 C4 160.7(5) . . . . ?
B5 C1 C3 C8 -14.8(7) . . . . ?
B5 C1 B4 B3 138.5(4) . . . . ?
B5 C1 B4 B8 99.9(5) . . . . ?
B5 C1 B4 B9 36.9(4) . . . . ?
B5 C1 B6 C2 -137.2(4) . . . . ?
B5 C1 B6 B10 -36.6(4) . . . . ?
B5 C1 B6 B11 -99.6(4) . . . . ?
B5 B4 B8 B3 98.6(5) . . . . ?
B5 B4 B8 B7 62.8(5) . . . . ?
B5 B4 B8 B9 -37.9(4) . . . . ?
B5 B4 B8 B12 -1.0(6) . . . . ?
B5 B4 B9 B8 137.5(5) . . . . ?
B5 B4 B9 B10 37.7(4) . . . . ?
B5 B4 B9 B12 100.8(5) . . . . ?
B5 B6 B10 B9 -39.0(4) . . . . ?
B5 B6 B10 B11 -141.3(4) . . . . ?
B5 B6 B10 B12 -102.3(5) . . . . ?
B5 B6 B11 C2 -102.3(4) . . . . ?
B5 B6 B11 B7 -66.2(5) . . . . ?
B5 B6 B11 B10 34.9(4) . . . . ?
B5 B6 B11 B12 -3.8(5) . . . . ?
B5 B6 B11 C22 149.5(4) . . . . ?
B5 B9 B10 B6 39.2(4) . . . . ?
B5 B9 B10 B11 102.8(4) . . . . ?
B5 B9 B10 B12 139.5(4) . . . . ?
B5 B9 B12 B7 63.8(5) . . . . ?
B5 B9 B12 B8 100.5(5) . . . . ?
B5 B9 B12 B10 -36.1(4) . . . . ?
B5 B9 B12 B11 0.1(6) . . . . ?
B5 B10 B11 C2 2.1(6) . . . . ?
B5 B10 B11 B6 -35.5(4) . . . . ?
B5 B10 B11 B7 62.9(5) . . . . ?
B5 B10 B11 B12 100.9(5) . . . . ?
B5 B10 B11 C22 -134.5(5) . . . . ?
B5 B10 B12 B7 -64.8(5) . . . . ?
B5 B10 B12 B8 -1.9(6) . . . . ?
B5 B10 B12 B9 36.6(4) . . . . ?
B5 B10 B12 B11 -103.0(5) . . . . ?
B5 C10 C11 C12 -168.3(5) . . . . ?
C5 C6 C7 C8 -1.0(9) . . . . ?
B6 C1 C2 B3 -148.0(4) . . . . ?
B6 C1 C2 B7 -107.9(4) . . . . ?
B6 C1 C2 B11 -39.6(4) . . . . ?
B6 C1 C2 C15 103.4(5) . . . . ?
B6 C1 B3 C2 27.1(4) . . . . ?
B6 C1 B3 B4 -109.1(4) . . . . ?
B6 C1 B3 B7 -10.2(5) . . . . ?
B6 C1 B3 B8 -71.9(5) . . . . ?
B6 C1 C3 C4 -126.1(5) . . . . ?
B6 C1 C3 C8 58.5(6) . . . . ?
B6 C1 B4 B3 96.8(5) . . . . ?
B6 C1 B4 B5 -41.7(4) . . . . ?
B6 C1 B4 B8 58.1(6) . . . . ?
B6 C1 B4 B9 -4.8(6) . . . . ?
B6 C1 B5 B4 137.3(4) . . . . ?
B6 C1 B5 B9 100.5(5) . . . . ?
B6 C1 B5 B10 37.2(4) . . . . ?
B6 C1 B5 C10 -99.9(5) . . . . ?
B6 C2 B3 C1 -27.8(4) . . . . ?
B6 C2 B3 B4 10.2(5) . . . . ?
B6 C2 B3 B7 109.0(4) . . . . ?
B6 C2 B3 B8 72.4(5) . . . . ?
B6 C2 B7 B3 -98.0(5) . . . . ?
B6 C2 B7 B8 -59.6(6) . . . . ?
B6 C2 B7 B11 41.2(4) . . . . ?
B6 C2 B7 B12 3.6(6) . . . . ?
B6 C2 B11 B7 -137.9(4) . . . . ?
B6 C2 B11 B10 -38.0(4) . . . . ?
B6 C2 B11 B12 -100.6(4) . . . . ?
B6 C2 B11 C22 101.3(5) . . . . ?
B6 C2 C15 C16 124.0(5) . . . . ?
B6 C2 C15 C20 -60.8(6) . . . . ?
B6 B5 B9 B4 98.9(4) . . . . ?
B6 B5 B9 B8 61.0(5) . . . . ?
B6 B5 B9 B10 -38.6(4) . . . . ?
B6 B5 B9 B12 -2.4(6) . . . . ?
B6 B5 B10 B9 136.3(4) . . . . ?
B6 B5 B10 B11 35.2(4) . . . . ?
B6 B5 B10 B12 99.8(4) . . . . ?
B6 B5 C10 C9 -59.7(6) . . . . ?
B6 B5 C10 C11 110.7(5) . . . . ?
B6 B10 B11 C2 37.5(4) . . . . ?
B6 B10 B11 B7 98.3(4) . . . . ?
B6 B10 B11 B12 136.3(4) . . . . ?
B6 B10 B11 C22 -99.1(5) . . . . ?
B6 B10 B12 B7 -0.6(6) . . . . ?
B6 B10 B12 B8 62.2(5) . . . . ?
B6 B10 B12 B9 100.7(5) . . . . ?
B6 B10 B12 B11 -38.8(4) . . . . ?
B6 B11 B12 B7 -98.3(4) . . . . ?
B6 B11 B12 B8 -61.1(5) . . . . ?
B6 B11 B12 B9 2.2(6) . . . . ?
B6 B11 B12 B10 38.7(4) . . . . ?
B6 B11 C22 C21 62.1(6) . . . . ?
B6 B11 C22 C23 -110.1(5) . . . . ?
C6 C7 C8 C3 0.4(8) . . . . ?
C6 C7 C8 C9 173.2(5) . . . . ?
B7 C2 B3 C1 -136.8(4) . . . . ?
B7 C2 B3 B4 -98.8(5) . . . . ?
B7 C2 B3 B8 -36.6(4) . . . . ?
B7 C2 B6 C1 95.9(4) . . . . ?
B7 C2 B6 B5 58.8(6) . . . . ?
B7 C2 B6 B10 -4.0(6) . . . . ?
B7 C2 B6 B11 -41.6(4) . . . . ?
B7 C2 B11 B6 137.9(4) . . . . ?
B7 C2 B11 B10 99.9(5) . . . . ?
B7 C2 B11 B12 37.3(4) . . . . ?
B7 C2 B11 C22 -120.8(5) . . . . ?
B7 C2 C15 C16 -88.6(6) . . . . ?
B7 C2 C15 C20 86.6(6) . . . . ?
B7 B3 B4 C1 -102.3(4) . . . . ?
B7 B3 B4 B5 -66.9(5) . . . . ?
B7 B3 B4 B8 34.8(4) . . . . ?
B7 B3 B4 B9 -3.9(6) . . . . ?
B7 B3 B8 B4 -140.6(5) . . . . ?
B7 B3 B8 B9 -102.1(5) . . . . ?
B7 B3 B8 B12 -38.8(4) . . . . ?
B7 B8 B9 B4 -102.1(5) . . . . ?
B7 B8 B9 B5 -64.2(6) . . . . ?
B7 B8 B9 B10 -1.4(6) . . . . ?
B7 B8 B9 B12 36.9(4) . . . . ?
B7 B8 B12 B9 -138.9(4) . . . . ?
B7 B8 B12 B10 -100.3(4) . . . . ?
B7 B8 B12 B11 -37.3(4) . . . . ?
B7 B11 B12 B8 37.2(4) . . . . ?
B7 B11 B12 B9 100.5(5) . . . . ?
B7 B11 B12 B10 137.0(5) . . . . ?
B7 B11 C22 C21 -71.8(7) . . . . ?
B7 B11 C22 C23 116.0(6) . . . . ?
C7 C8 C9 C10 -159.9(5) . . . . ?
C7 C8 C9 C14 17.7(7) . . . . ?
B8 B3 B4 C1 -137.1(5) . . . . ?
B8 B3 B4 B5 -101.7(5) . . . . ?
B8 B3 B4 B9 -38.7(4) . . . . ?
B8 B3 B7 C2 137.4(5) . . . . ?
B8 B3 B7 B11 102.3(5) . . . . ?
B8 B3 B7 B12 39.0(4) . . . . ?
B8 B4 B5 C1 -100.4(5) . . . . ?
B8 B4 B5 B6 -62.8(5) . . . . ?
B8 B4 B5 B9 37.8(4) . . . . ?
B8 B4 B5 B10 -0.1(5) . . . . ?
B8 B4 B5 C10 162.9(5) . . . . ?
B8 B4 B9 B5 -137.5(5) . . . . ?
B8 B4 B9 B10 -99.8(5) . . . . ?
B8 B4 B9 B12 -36.7(4) . . . . ?
B8 B7 B11 C2 100.0(5) . . . . ?
B8 B7 B11 B6 63.3(5) . . . . ?
B8 B7 B11 B10 0.6(5) . . . . ?
B8 B7 B11 B12 -37.5(4) . . . . ?
B8 B7 B11 C22 -160.4(5) . . . . ?
B8 B7 B12 B9 36.7(4) . . . . ?
B8 B7 B12 B10 100.2(5) . . . . ?
B8 B7 B12 B11 138.3(5) . . . . ?
B8 B9 B10 B5 -101.1(5) . . . . ?
B8 B9 B10 B6 -61.9(5) . . . . ?
B8 B9 B10 B11 1.7(6) . . . . ?
B8 B9 B10 B12 38.4(4) . . . . ?
B8 B9 B12 B7 -36.7(4) . . . . ?
B8 B9 B12 B10 -136.6(4) . . . . ?
B8 B9 B12 B11 -100.4(5) . . . . ?
C8 C3 C4 C5 -2.6(8) . . . . ?
C8 C9 C10 B5 -16.6(8) . . . . ?
C8 C9 C10 C11 173.0(5) . . . . ?
C8 C9 C14 C13 -174.2(5) . . . . ?
B9 B4 B5 C1 -138.2(5) . . . . ?
B9 B4 B5 B6 -100.6(5) . . . . ?
B9 B4 B5 B10 -38.0(4) . . . . ?
B9 B4 B5 C10 125.0(6) . . . . ?
B9 B4 B8 B3 136.5(5) . . . . ?
B9 B4 B8 B7 100.7(5) . . . . ?
B9 B4 B8 B12 36.9(4) . . . . ?
B9 B5 B6 C1 -99.3(5) . . . . ?
B9 B5 B6 C2 -57.4(5) . . . . ?
B9 B5 B6 B10 38.8(4) . . . . ?
B9 B5 B6 B11 3.9(5) . . . . ?
B9 B5 B10 B6 -136.3(4) . . . . ?
B9 B5 B10 B11 -101.0(5) . . . . ?
B9 B5 B10 B12 -36.5(4) . . . . ?
B9 B5 C10 C9 157.5(6) . . . . ?
B9 B5 C10 C11 -32.1(9) . . . . ?
B9 B8 B12 B7 138.9(4) . . . . ?
B9 B8 B12 B10 38.6(4) . . . . ?
B9 B8 B12 B11 101.5(5) . . . . ?
B9 B10 B11 C2 -62.2(5) . . . . ?
B9 B10 B11 B6 -99.8(4) . . . . ?
B9 B10 B11 B7 -1.4(5) . . . . ?
B9 B10 B11 B12 36.6(4) . . . . ?
B9 B10 B11 C22 161.2(5) . . . . ?
B9 B10 B12 B7 -101.3(5) . . . . ?
B9 B10 B12 B8 -38.4(4) . . . . ?
B9 B10 B12 B11 -139.5(5) . . . . ?
C9 C10 C11 C12 2.2(8) . . . . ?
B10 B5 B6 C1 -138.1(4) . . . . ?
B10 B5 B6 C2 -96.2(4) . . . . ?
B10 B5 B6 B11 -35.0(4) . . . . ?
B10 B5 B9 B4 137.5(5) . . . . ?
B10 B5 B9 B8 99.6(5) . . . . ?
B10 B5 B9 B12 36.2(4) . . . . ?
B10 B5 C10 C9 -125.6(5) . . . . ?
B10 B5 C10 C11 44.7(7) . . . . ?
B10 B6 B11 C2 -137.1(4) . . . . ?
B10 B6 B11 B7 -101.0(4) . . . . ?
B10 B6 B11 B12 -38.6(4) . . . . ?
B10 B6 B11 C22 114.7(5) . . . . ?
B10 B9 B12 B7 99.9(4) . . . . ?
B10 B9 B12 B8 136.6(4) . . . . ?
B10 B9 B12 B11 36.3(4) . . . . ?
B10 B11 B12 B7 -137.0(5) . . . . ?
B10 B11 B12 B8 -99.8(5) . . . . ?
B10 B11 B12 B9 -36.5(4) . . . . ?
B10 B11 C22 C21 129.7(5) . . . . ?
B10 B11 C22 C23 -42.6(7) . . . . ?
C10 B5 B6 C1 107.4(5) . . . . ?
C10 B5 B6 C2 149.3(4) . . . . ?
C10 B5 B6 B10 -114.5(5) . . . . ?
C10 B5 B6 B11 -149.5(4) . . . . ?
C10 B5 B9 B4 -117.5(7) . . . . ?
C10 B5 B9 B8 -155.4(6) . . . . ?
C10 B5 B9 B10 105.0(7) . . . . ?
C10 B5 B9 B12 141.2(6) . . . . ?
C10 B5 B10 B6 96.7(5) . . . . ?
C10 B5 B10 B9 -127.1(5) . . . . ?
C10 B5 B10 B11 131.9(5) . . . . ?
C10 B5 B10 B12 -163.6(4) . . . . ?
C10 C9 C14 C13 3.5(8) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
B11 C2 B3 C1 -96.2(4) . . . . ?
B11 C2 B3 B4 -58.1(5) . . . . ?
B11 C2 B3 B7 40.6(4) . . . . ?
B11 C2 B3 B8 4.0(6) . . . . ?
B11 C2 B6 C1 137.5(4) . . . . ?
B11 C2 B6 B5 100.4(4) . . . . ?
B11 C2 B6 B10 37.6(4) . . . . ?
B11 C2 B7 B3 -139.2(4) . . . . ?
B11 C2 B7 B8 -100.8(5) . . . . ?
B11 C2 B7 B12 -37.6(4) . . . . ?
B11 C2 C15 C16 -163.2(5) . . . . ?
B11 C2 C15 C20 11.9(6) . . . . ?
B11 B6 B10 B5 141.3(4) . . . . ?
B11 B6 B10 B9 102.3(5) . . . . ?
B11 B6 B10 B12 39.0(4) . . . . ?
B11 B7 B8 B3 -98.8(4) . . . . ?
B11 B7 B8 B4 -63.3(5) . . . . ?
B11 B7 B8 B9 0.5(6) . . . . ?
B11 B7 B8 B12 37.5(4) . . . . ?
B11 B7 B12 B8 -138.3(5) . . . . ?
B11 B7 B12 B9 -101.5(5) . . . . ?
B11 B7 B12 B10 -38.0(4) . . . . ?
B11 B10 B12 B7 38.2(4) . . . . ?
B11 B10 B12 B8 101.1(5) . . . . ?
B11 B10 B12 B9 139.5(4) . . . . ?
B11 C22 C23 C24 173.4(5) . . . . ?
C11 C12 C13 C14 -2.8(9) . . . . ?
B12 B7 B8 B3 -136.4(5) . . . . ?
B12 B7 B8 B4 -100.9(5) . . . . ?
B12 B7 B8 B9 -37.0(4) . . . . ?
B12 B7 B11 C2 137.5(5) . . . . ?
B12 B7 B11 B6 100.8(4) . . . . ?
B12 B7 B11 B10 38.1(4) . . . . ?
B12 B7 B11 C22 -122.9(6) . . . . ?
B12 B8 B9 B4 -139.0(5) . . . . ?
B12 B8 B9 B5 -101.1(5) . . . . ?
B12 B8 B9 B10 -38.3(4) . . . . ?
B12 B9 B10 B5 -139.5(4) . . . . ?
B12 B9 B10 B6 -100.3(4) . . . . ?
B12 B9 B10 B11 -36.7(4) . . . . ?
B12 B10 B11 C2 -98.8(4) . . . . ?
B12 B10 B11 B6 -136.3(4) . . . . ?
B12 B10 B11 B7 -38.0(4) . . . . ?
B12 B10 B11 C22 124.6(6) . . . . ?
B12 B11 C22 C21 -153.8(5) . . . . ?
B12 B11 C22 C23 34.0(8) . . . . ?
C12 C13 C14 C9 0.3(9) . . . . ?
C14 C9 C10 B5 165.7(5) . . . . ?
C14 C9 C10 C11 -4.7(8) . . . . ?
C15 C2 B3 C1 112.5(5) . . . . ?
C15 C2 B3 B4 150.5(4) . . . . ?
C15 C2 B3 B7 -110.7(5) . . . . ?
C15 C2 B3 B8 -147.3(5) . . . . ?
C15 C2 B6 C1 -114.7(4) . . . . ?
C15 C2 B6 B5 -151.8(4) . . . . ?
C15 C2 B6 B10 145.4(4) . . . . ?
C15 C2 B6 B11 107.8(5) . . . . ?
C15 C2 B7 B3 113.5(5) . . . . ?
C15 C2 B7 B8 151.8(5) . . . . ?
C15 C2 B7 B11 -107.3(5) . . . . ?
C15 C2 B7 B12 -144.9(5) . . . . ?
C15 C2 B11 B6 -109.5(5) . . . . ?
C15 C2 B11 B7 112.6(5) . . . . ?
C15 C2 B11 B10 -147.5(4) . . . . ?
C15 C2 B11 B12 149.9(4) . . . . ?
C15 C2 B11 C22 -8.2(6) . . . . ?
C15 C16 C17 C18 -1.7(9) . . . . ?
C15 C20 C21 C22 -7.5(8) . . . . ?
C15 C20 C21 C26 175.8(5) . . . . ?
C16 C15 C20 C19 -4.6(7) . . . . ?
C16 C15 C20 C21 170.3(5) . . . . ?
C16 C17 C18 C19 -1.8(10) . . . . ?
C17 C18 C19 C20 2.1(10) . . . . ?
C18 C19 C20 C15 1.0(8) . . . . ?
C18 C19 C20 C21 -174.2(6) . . . . ?
C19 C20 C21 C22 167.2(5) . . . . ?
C19 C20 C21 C26 -9.4(8) . . . . ?
C20 C15 C16 C17 5.0(8) . . . . ?
C20 C21 C22 B11 10.9(7) . . . . ?
C20 C21 C22 C23 -176.7(4) . . . . ?
C20 C21 C26 C25 176.7(6) . . . . ?
C21 C22 C23 C24 1.1(7) . . . . ?
C22 B11 B12 B7 116.3(6) . . . . ?
C22 B11 B12 B8 153.5(5) . . . . ?
C22 B11 B12 B9 -143.2(5) . . . . ?
C22 B11 B12 B10 -106.7(6) . . . . ?
C22 C21 C26 C25 -0.1(9) . . . . ?
C22 C23 C24 C25 -2.2(8) . . . . ?
C23 C24 C25 C26 2.1(9) . . . . ?
C24 C25 C26 C21 -1.0(10) . . . . ?
C26 C21 C22 B11 -172.3(5) . . . . ?
C26 C21 C22 C23 0.0(7) . . . . ?
C1A C2A B3A B4A 38.3(4) . . . . ?
C1A C2A B3A B7A 136.5(5) . . . . ?
C1A C2A B3A B8A 99.7(5) . . . . ?
C1A C2A B6A B5A -37.7(3) . . . . ?
C1A C2A B6A B10A -100.7(4) . . . . ?
C1A C2A B6A B11A -137.1(4) . . . . ?
C1A C2A B7A B3A -36.8(4) . . . . ?
C1A C2A B7A B8A 2.0(6) . . . . ?
C1A C2A B7A B11A 101.2(4) . . . . ?
C1A C2A B7A B12A 65.1(5) . . . . ?
C1A C2A B11A B6A 36.2(3) . . . . ?
C1A C2A B11A B7A -101.2(4) . . . . ?
C1A C2A B11A B10A -1.3(5) . . . . ?
C1A C2A B11A B12A -65.1(5) . . . . ?
C1A C2A B11A C22A 140.1(4) . . . . ?
C1A C2A C15A C16A 55.0(7) . . . . ?
C1A C2A C15A C20A -130.9(5) . . . . ?
C1A B3A B4A B5A 35.6(4) . . . . ?
C1A B3A B4A B8A 137.8(4) . . . . ?
C1A B3A B4A B9A 98.9(5) . . . . ?
C1A B3A B7A C2A 42.9(4) . . . . ?
C1A B3A B7A B8A -94.3(5) . . . . ?
C1A B3A B7A B11A 7.1(6) . . . . ?
C1A B3A B7A B12A -55.6(5) . . . . ?
C1A B3A B8A B4A -35.4(4) . . . . ?
C1A B3A B8A B7A 106.0(4) . . . . ?
C1A B3A B8A B9A 3.4(5) . . . . ?
C1A B3A B8A B12A 67.0(5) . . . . ?
C1A C3A C4A C5A -178.2(5) . . . . ?
C1A C3A C8A C7A 177.2(4) . . . . ?
C1A C3A C8A C9A 4.7(7) . . . . ?
C1A B4A B5A B6A 37.6(4) . . . . ?
C1A B4A B5A B9A 138.3(4) . . . . ?
C1A B4A B5A B10A 100.0(4) . . . . ?
C1A B4A B5A C10A -97.2(6) . . . . ?
C1A B4A B8A B3A 37.7(4) . . . . ?
C1A B4A B8A B7A 2.6(7) . . . . ?
C1A B4A B8A B9A -99.0(5) . . . . ?
C1A B4A B8A B12A -62.3(6) . . . . ?
C1A B4A B9A B5A -36.0(4) . . . . ?
C1A B4A B9A B8A 102.1(5) . . . . ?
C1A B4A B9A B10A 2.5(6) . . . . ?
C1A B4A B9A B12A 66.1(6) . . . . ?
C1A B5A B6A C2A 42.3(4) . . . . ?
C1A B5A B6A B10A 138.0(5) . . . . ?
C1A B5A B6A B11A 103.2(5) . . . . ?
C1A B5A B9A B4A 35.6(4) . . . . ?
C1A B5A B9A B8A -1.2(5) . . . . ?
C1A B5A B9A B10A -101.0(4) . . . . ?
C1A B5A B9A B12A -64.2(5) . . . . ?
C1A B5A B10A B6A -37.0(4) . . . . ?
C1A B5A B10A B9A 98.6(5) . . . . ?
C1A B5A B10A B11A -1.9(6) . . . . ?
C1A B5A B10A B12A 62.1(5) . . . . ?
C1A B5A C10A C9A 4.7(6) . . . . ?
C1A B5A C10A C11A 177.1(4) . . . . ?
C1A B6A B10A B5A 35.7(4) . . . . ?
C1A B6A B10A B9A -3.8(6) . . . . ?
C1A B6A B10A B11A -105.6(5) . . . . ?
C1A B6A B10A B12A -66.6(5) . . . . ?
C1A B6A B11A C2A -42.4(4) . . . . ?
C1A B6A B11A B7A -6.1(6) . . . . ?
C1A B6A B11A B10A 96.0(5) . . . . ?
C1A B6A B11A B12A 56.6(5) . . . . ?
C1A B6A B11A C22A -148.7(5) . . . . ?
C2A C1A B3A B4A -136.0(4) . . . . ?
C2A C1A B3A B7A -38.1(4) . . . . ?
C2A C1A B3A B8A -99.7(4) . . . . ?
C2A C1A C3A C4A -60.6(6) . . . . ?
C2A C1A C3A C8A 125.4(5) . . . . ?
C2A C1A B4A B3A 36.9(4) . . . . ?
C2A C1A B4A B5A -102.0(4) . . . . ?
C2A C1A B4A B8A -1.3(6) . . . . ?
C2A C1A B4A B9A -65.0(5) . . . . ?
C2A C1A B5A B4A 100.3(4) . . . . ?
C2A C1A B5A B6A -36.2(3) . . . . ?
C2A C1A B5A B9A 63.7(4) . . . . ?
C2A C1A B5A B10A 1.1(5) . . . . ?
C2A C1A B5A C10A -136.1(4) . . . . ?
C2A C1A B6A B5A 137.3(4) . . . . ?
C2A C1A B6A B10A 100.5(4) . . . . ?
C2A C1A B6A B11A 37.7(4) . . . . ?
C2A B3A B4A C1A -43.2(4) . . . . ?
C2A B3A B4A B5A -7.6(6) . . . . ?
C2A B3A B4A B8A 94.6(5) . . . . ?
C2A B3A B4A B9A 55.7(5) . . . . ?
C2A B3A B7A B8A -137.2(5) . . . . ?
C2A B3A B7A B11A -35.8(4) . . . . ?
C2A B3A B7A B12A -98.5(5) . . . . ?
C2A B3A B8A B4A -105.3(5) . . . . ?
C2A B3A B8A B7A 36.0(4) . . . . ?
C2A B3A B8A B9A -66.5(5) . . . . ?
C2A B3A B8A B12A -2.9(6) . . . . ?
C2A B6A B10A B5A 106.1(4) . . . . ?
C2A B6A B10A B9A 66.7(5) . . . . ?
C2A B6A B10A B11A -35.1(4) . . . . ?
C2A B6A B10A B12A 3.8(5) . . . . ?
C2A B6A B11A B7A 36.4(4) . . . . ?
C2A B6A B11A B10A 138.5(4) . . . . ?
C2A B6A B11A B12A 99.0(4) . . . . ?
C2A B6A B11A C22A -106.3(5) . . . . ?
C2A B7A B8A B3A -38.1(4) . . . . ?
C2A B7A B8A B4A -2.9(6) . . . . ?
C2A B7A B8A B9A 61.8(6) . . . . ?
C2A B7A B8A B12A 98.6(5) . . . . ?
C2A B7A B11A B6A -37.4(4) . . . . ?
C2A B7A B11A B10A -101.0(4) . . . . ?
C2A B7A B11A B12A -139.1(5) . . . . ?
C2A B7A B11A C22A 98.8(6) . . . . ?
C2A B7A B12A B8A -102.0(5) . . . . ?
C2A B7A B12A B9A -65.5(5) . . . . ?
C2A B7A B12A B10A -2.4(5) . . . . ?
C2A B7A B12A B11A 35.0(4) . . . . ?
C2A B11A B12A B7A -35.2(4) . . . . ?
C2A B11A B12A B8A 2.6(6) . . . . ?
C2A B11A B12A B9A 66.1(6) . . . . ?
C2A B11A B12A B10A 102.5(4) . . . . ?
C2A B11A C22A C21A -3.3(7) . . . . ?
C2A B11A C22A C23A -178.3(5) . . . . ?
C2A C15A C16A C17A 179.2(5) . . . . ?
C2A C15A C20A C19A -179.5(5) . . . . ?
C2A C15A C20A C21A -2.7(8) . . . . ?
B3A C1A C3A C4A 7.9(7) . . . . ?
B3A C1A C3A C8A -166.1(4) . . . . ?
B3A C1A B4A B5A -138.9(4) . . . . ?
B3A C1A B4A B8A -38.3(4) . . . . ?
B3A C1A B4A B9A -102.0(5) . . . . ?
B3A C1A B5A B4A 40.3(4) . . . . ?
B3A C1A B5A B6A -96.3(4) . . . . ?
B3A C1A B5A B9A 3.6(5) . . . . ?
B3A C1A B5A B10A -58.9(5) . . . . ?
B3A C1A B5A C10A 163.9(4) . . . . ?
B3A C1A B6A C2A -27.3(4) . . . . ?
B3A C1A B6A B5A 110.0(4) . . . . ?
B3A C1A B6A B10A 73.2(5) . . . . ?
B3A C1A B6A B11A 10.4(6) . . . . ?
B3A C2A B6A C1A 27.5(4) . . . . ?
B3A C2A B6A B5A -10.2(5) . . . . ?
B3A C2A B6A B10A -73.2(4) . . . . ?
B3A C2A B6A B11A -109.6(4) . . . . ?
B3A C2A B7A B8A 38.8(4) . . . . ?
B3A C2A B7A B11A 138.0(5) . . . . ?
B3A C2A B7A B12A 101.9(5) . . . . ?
B3A C2A B11A B6A 96.4(5) . . . . ?
B3A C2A B11A B7A -41.0(4) . . . . ?
B3A C2A B11A B10A 58.9(6) . . . . ?
B3A C2A B11A B12A -4.9(6) . . . . ?
B3A C2A B11A C22A -159.7(5) . . . . ?
B3A C2A C15A C16A -13.6(7) . . . . ?
B3A C2A C15A C20A 160.5(5) . . . . ?
B3A B4A B5A C1A -36.3(4) . . . . ?
B3A B4A B5A B6A 1.2(5) . . . . ?
B3A B4A B5A B9A 102.0(5) . . . . ?
B3A B4A B5A B10A 63.7(5) . . . . ?
B3A B4A B5A C10A -133.5(6) . . . . ?
B3A B4A B8A B7A -35.1(5) . . . . ?
B3A B4A B8A B9A -136.7(4) . . . . ?
B3A B4A B8A B12A -100.0(5) . . . . ?
B3A B4A B9A B5A -99.0(5) . . . . ?
B3A B4A B9A B8A 39.2(4) . . . . ?
B3A B4A B9A B10A -60.5(6) . . . . ?
B3A B4A B9A B12A 3.1(6) . . . . ?
B3A B7A B8A B4A 35.3(5) . . . . ?
B3A B7A B8A B9A 100.0(5) . . . . ?
B3A B7A B8A B12A 136.7(5) . . . . ?
B3A B7A B11A C2A 36.8(4) . . . . ?
B3A B7A B11A B6A -0.6(6) . . . . ?
B3A B7A B11A B10A -64.2(5) . . . . ?
B3A B7A B11A B12A -102.3(5) . . . . ?
B3A B7A B11A C22A 135.6(5) . . . . ?
B3A B7A B12A B8A -39.2(4) . . . . ?
B3A B7A B12A B9A -2.8(6) . . . . ?
B3A B7A B12A B10A 60.3(5) . . . . ?
B3A B7A B12A B11A 97.7(4) . . . . ?
B3A B8A B9A B4A -38.8(4) . . . . ?
B3A B8A B9A B5A -1.5(5) . . . . ?
B3A B8A B9A B10A 61.6(5) . . . . ?
B3A B8A B9A B12A 100.7(5) . . . . ?
B3A B8A B12A B7A 38.6(4) . . . . ?
B3A B8A B12A B9A -100.9(5) . . . . ?
B3A B8A B12A B10A -62.1(6) . . . . ?
B3A B8A B12A B11A 0.2(7) . . . . ?
C3A C1A B3A C2A -111.9(5) . . . . ?
C3A C1A B3A B4A 112.1(5) . . . . ?
C3A C1A B3A B7A -150.1(5) . . . . ?
C3A C1A B3A B8A 148.4(5) . . . . ?
C3A C1A B4A B3A -113.6(6) . . . . ?
C3A C1A B4A B5A 107.5(6) . . . . ?
C3A C1A B4A B8A -151.8(5) . . . . ?
C3A C1A B4A B9A 144.5(5) . . . . ?
C3A C1A B5A B4A -114.1(5) . . . . ?
C3A C1A B5A B6A 109.3(5) . . . . ?
C3A C1A B5A B9A -150.8(4) . . . . ?
C3A C1A B5A B10A 146.7(4) . . . . ?
C3A C1A B5A C10A 9.5(6) . . . . ?
C3A C1A B6A C2A 114.3(5) . . . . ?
C3A C1A B6A B5A -108.3(5) . . . . ?
C3A C1A B6A B10A -145.2(5) . . . . ?
C3A C1A B6A B11A 152.0(5) . . . . ?
C3A C4A C5A C6A 2.4(8) . . . . ?
C3A C8A C9A C10A 10.9(7) . . . . ?
C3A C8A C9A C14A -171.6(5) . . . . ?
B4A C1A B3A C2A 136.0(4) . . . . ?
B4A C1A B3A B7A 97.8(5) . . . . ?
B4A C1A B3A B8A 36.3(4) . . . . ?
B4A C1A C3A C4A 84.7(7) . . . . ?
B4A C1A C3A C8A -89.4(6) . . . . ?
B4A C1A B5A B6A -136.6(4) . . . . ?
B4A C1A B5A B9A -36.7(4) . . . . ?
B4A C1A B5A B10A -99.2(4) . . . . ?
B4A C1A B5A C10A 123.6(5) . . . . ?
B4A C1A B6A C2A -94.8(5) . . . . ?
B4A C1A B6A B5A 42.5(4) . . . . ?
B4A C1A B6A B10A 5.7(6) . . . . ?
B4A C1A B6A B11A -57.1(6) . . . . ?
B4A B3A B7A C2A 103.2(5) . . . . ?
B4A B3A B7A B8A -34.0(4) . . . . ?
B4A B3A B7A B11A 67.4(5) . . . . ?
B4A B3A B7A B12A 4.7(6) . . . . ?
B4A B3A B8A B7A 141.4(5) . . . . ?
B4A B3A B8A B9A 38.8(4) . . . . ?
B4A B3A B8A B12A 102.4(5) . . . . ?
B4A B5A B6A C1A -36.7(4) . . . . ?
B4A B5A B6A C2A 5.5(5) . . . . ?
B4A B5A B6A B10A 101.2(4) . . . . ?
B4A B5A B6A B11A 66.5(5) . . . . ?
B4A B5A B9A B8A -36.8(4) . . . . ?
B4A B5A B9A B10A -136.6(5) . . . . ?
B4A B5A B9A B12A -99.8(5) . . . . ?
B4A B5A B10A B6A -97.3(5) . . . . ?
B4A B5A B10A B9A 38.3(4) . . . . ?
B4A B5A B10A B11A -62.3(5) . . . . ?
B4A B5A B10A B12A 1.7(6) . . . . ?
B4A B5A C10A C9A 72.6(7) . . . . ?
B4A B5A C10A C11A -115.0(6) . . . . ?
B4A B8A B9A B5A 37.3(4) . . . . ?
B4A B8A B9A B10A 100.4(4) . . . . ?
B4A B8A B9A B12A 139.4(5) . . . . ?
B4A B8A B12A B7A 102.6(5) . . . . ?
B4A B8A B12A B9A -36.9(4) . . . . ?
B4A B8A B12A B10A 1.9(6) . . . . ?
B4A B8A B12A B11A 64.3(6) . . . . ?
B4A B9A B10A B5A -38.6(4) . . . . ?
B4A B9A B10A B6A 0.8(6) . . . . ?
B4A B9A B10A B11A 64.0(5) . . . . ?
B4A B9A B10A B12A 100.7(5) . . . . ?
B4A B9A B12A B7A -0.2(6) . . . . ?
B4A B9A B12A B8A 35.8(4) . . . . ?
B4A B9A B12A B10A -100.3(5) . . . . ?
B4A B9A B12A B11A -64.1(6) . . . . ?
C4A C3A C8A C7A 3.2(7) . . . . ?
C4A C3A C8A C9A -169.3(5) . . . . ?
C4A C5A C6A C7A 0.3(8) . . . . ?
B5A C1A B3A C2A 95.2(4) . . . . ?
B5A C1A B3A B4A -40.8(4) . . . . ?
B5A C1A B3A B7A 57.1(6) . . . . ?
B5A C1A B3A B8A -4.5(5) . . . . ?
B5A C1A C3A C4A 160.1(4) . . . . ?
B5A C1A C3A C8A -13.9(6) . . . . ?
B5A C1A B4A B3A 138.9(4) . . . . ?
B5A C1A B4A B8A 100.6(5) . . . . ?
B5A C1A B4A B9A 37.0(4) . . . . ?
B5A C1A B6A C2A -137.3(4) . . . . ?
B5A C1A B6A B10A -36.9(4) . . . . ?
B5A C1A B6A B11A -99.7(5) . . . . ?
B5A B4A B8A B3A 99.2(4) . . . . ?
B5A B4A B8A B7A 64.1(6) . . . . ?
B5A B4A B8A B9A -37.5(4) . . . . ?
B5A B4A B8A B12A -0.8(6) . . . . ?
B5A B4A B9A B8A 138.2(4) . . . . ?
B5A B4A B9A B10A 38.5(4) . . . . ?
B5A B4A B9A B12A 102.1(5) . . . . ?
B5A B6A B10A B9A -39.4(4) . . . . ?
B5A B6A B10A B11A -141.3(5) . . . . ?
B5A B6A B10A B12A -102.3(5) . . . . ?
B5A B6A B11A C2A -103.6(4) . . . . ?
B5A B6A B11A B7A -67.3(5) . . . . ?
B5A B6A B11A B10A 34.9(4) . . . . ?
B5A B6A B11A B12A -4.6(6) . . . . ?
B5A B6A B11A C22A 150.1(5) . . . . ?
B5A B9A B10A B6A 39.4(4) . . . . ?
B5A B9A B10A B11A 102.6(5) . . . . ?
B5A B9A B10A B12A 139.3(5) . . . . ?
B5A B9A B12A B7A 63.4(6) . . . . ?
B5A B9A B12A B8A 99.4(5) . . . . ?
B5A B9A B12A B10A -36.7(4) . . . . ?
B5A B9A B12A B11A -0.5(6) . . . . ?
B5A B10A B11A C2A 2.0(6) . . . . ?
B5A B10A B11A B6A -35.2(4) . . . . ?
B5A B10A B11A B7A 63.0(5) . . . . ?
B5A B10A B11A B12A 100.7(5) . . . . ?
B5A B10A B11A C22A -135.8(5) . . . . ?
B5A B10A B12A B7A -64.5(5) . . . . ?
B5A B10A B12A B8A -2.2(6) . . . . ?
B5A B10A B12A B9A 36.7(4) . . . . ?
B5A B10A B12A B11A -102.5(4) . . . . ?
B5A C10A C11A C12A -170.5(5) . . . . ?
C5A C6A C7A C8A -1.2(9) . . . . ?
B6A C1A B3A C2A 27.4(4) . . . . ?
B6A C1A B3A B4A -108.6(4) . . . . ?
B6A C1A B3A B7A -10.8(6) . . . . ?
B6A C1A B3A B8A -72.3(5) . . . . ?
B6A C1A C3A C4A -127.0(5) . . . . ?
B6A C1A C3A C8A 59.0(6) . . . . ?
B6A C1A B4A B3A 96.8(5) . . . . ?
B6A C1A B4A B5A -42.1(4) . . . . ?
B6A C1A B4A B8A 58.5(6) . . . . ?
B6A C1A B4A B9A -5.2(6) . . . . ?
B6A C1A B5A B4A 136.6(4) . . . . ?
B6A C1A B5A B9A 99.9(4) . . . . ?
B6A C1A B5A B10A 37.3(4) . . . . ?
B6A C1A B5A C10A -99.8(5) . . . . ?
B6A C2A B3A C1A -27.4(4) . . . . ?
B6A C2A B3A B4A 10.9(5) . . . . ?
B6A C2A B3A B7A 109.1(5) . . . . ?
B6A C2A B3A B8A 72.3(5) . . . . ?
B6A C2A B7A B3A -96.7(4) . . . . ?
B6A C2A B7A B8A -57.9(6) . . . . ?
B6A C2A B7A B11A 41.3(4) . . . . ?
B6A C2A B7A B12A 5.2(5) . . . . ?
B6A C2A B11A B7A -137.5(4) . . . . ?
B6A C2A B11A B10A -37.5(4) . . . . ?
B6A C2A B11A B12A -101.3(5) . . . . ?
B6A C2A B11A C22A 103.9(5) . . . . ?
B6A C2A C15A C16A 121.1(5) . . . . ?
B6A C2A C15A C20A -64.8(6) . . . . ?
B6A B5A B9A B4A 97.5(5) . . . . ?
B6A B5A B9A B8A 60.7(5) . . . . ?
B6A B5A B9A B10A -39.1(4) . . . . ?
B6A B5A B9A B12A -2.3(6) . . . . ?
B6A B5A B10A B9A 135.6(5) . . . . ?
B6A B5A B10A B11A 35.1(4) . . . . ?
B6A B5A B10A B12A 99.1(5) . . . . ?
B6A B5A C10A C9A -60.1(6) . . . . ?
B6A B5A C10A C11A 112.3(5) . . . . ?
B6A B10A B11A C2A 37.3(4) . . . . ?
B6A B10A B11A B7A 98.2(4) . . . . ?
B6A B10A B11A B12A 136.0(4) . . . . ?
B6A B10A B11A C22A -100.6(5) . . . . ?
B6A B10A B12A B7A -0.9(5) . . . . ?
B6A B10A B12A B8A 61.4(5) . . . . ?
B6A B10A B12A B9A 100.3(4) . . . . ?
B6A B10A B12A B11A -38.9(4) . . . . ?
B6A B11A B12A B7A -98.2(4) . . . . ?
B6A B11A B12A B8A -60.4(6) . . . . ?
B6A B11A B12A B9A 3.1(6) . . . . ?
B6A B11A B12A B10A 39.4(4) . . . . ?
B6A B11A C22A C21A 63.2(7) . . . . ?
B6A B11A C22A C23A -111.8(5) . . . . ?
C6A C7A C8A C3A -0.5(8) . . . . ?
C6A C7A C8A C9A 172.3(5) . . . . ?
B7A C2A B3A C1A -136.5(5) . . . . ?
B7A C2A B3A B4A -98.2(5) . . . . ?
B7A C2A B3A B8A -36.8(5) . . . . ?
B7A C2A B6A C1A 94.9(4) . . . . ?
B7A C2A B6A B5A 57.2(5) . . . . ?
B7A C2A B6A B10A -5.8(5) . . . . ?
B7A C2A B6A B11A -42.1(4) . . . . ?
B7A C2A B11A B6A 137.5(4) . . . . ?
B7A C2A B11A B10A 99.9(5) . . . . ?
B7A C2A B11A B12A 36.1(4) . . . . ?
B7A C2A B11A C22A -118.7(5) . . . . ?
B7A C2A C15A C16A -89.8(6) . . . . ?
B7A C2A C15A C20A 84.3(6) . . . . ?
B7A B3A B4A C1A -103.7(4) . . . . ?
B7A B3A B4A B5A -68.2(5) . . . . ?
B7A B3A B4A B8A 34.1(4) . . . . ?
B7A B3A B4A B9A -4.9(6) . . . . ?
B7A B3A B8A B4A -141.4(5) . . . . ?
B7A B3A B8A B9A -102.5(5) . . . . ?
B7A B3A B8A B12A -38.9(5) . . . . ?
B7A B8A B9A B4A -102.5(5) . . . . ?
B7A B8A B9A B5A -65.2(5) . . . . ?
B7A B8A B9A B10A -2.1(6) . . . . ?
B7A B8A B9A B12A 36.9(4) . . . . ?
B7A B8A B12A B9A -139.5(5) . . . . ?
B7A B8A B12A B10A -100.7(5) . . . . ?
B7A B8A B12A B11A -38.4(4) . . . . ?
B7A B11A B12A B8A 37.8(4) . . . . ?
B7A B11A B12A B9A 101.3(5) . . . . ?
B7A B11A B12A B10A 137.6(4) . . . . ?
B7A B11A C22A C21A -70.2(7) . . . . ?
B7A B11A C22A C23A 114.8(6) . . . . ?
C7A C8A C9A C10A -161.3(5) . . . . ?
C7A C8A C9A C14A 16.2(7) . . . . ?
B8A B3A B4A C1A -137.8(4) . . . . ?
B8A B3A B4A B5A -102.2(5) . . . . ?
B8A B3A B4A B9A -38.9(4) . . . . ?
B8A B3A B7A C2A 137.2(5) . . . . ?
B8A B3A B7A B11A 101.4(5) . . . . ?
B8A B3A B7A B12A 38.7(4) . . . . ?
B8A B4A B5A C1A -100.6(5) . . . . ?
B8A B4A B5A B6A -63.0(5) . . . . ?
B8A B4A B5A B9A 37.7(4) . . . . ?
B8A B4A B5A B10A -0.6(6) . . . . ?
B8A B4A B5A C10A 162.2(5) . . . . ?
B8A B4A B9A B5A -138.2(4) . . . . ?
B8A B4A B9A B10A -99.6(5) . . . . ?
B8A B4A B9A B12A -36.0(4) . . . . ?
B8A B7A B11A C2A 100.9(4) . . . . ?
B8A B7A B11A B6A 63.4(5) . . . . ?
B8A B7A B11A B10A -0.1(5) . . . . ?
B8A B7A B11A B12A -38.2(4) . . . . ?
B8A B7A B11A C22A -160.4(5) . . . . ?
B8A B7A B12A B9A 36.4(4) . . . . ?
B8A B7A B12A B10A 99.5(5) . . . . ?
B8A B7A B12A B11A 137.0(5) . . . . ?
B8A B9A B10A B5A -100.6(5) . . . . ?
B8A B9A B10A B6A -61.2(5) . . . . ?
B8A B9A B10A B11A 2.0(5) . . . . ?
B8A B9A B10A B12A 38.7(4) . . . . ?
B8A B9A B12A B7A -36.0(4) . . . . ?
B8A B9A B12A B10A -136.1(5) . . . . ?
B8A B9A B12A B11A -99.9(5) . . . . ?
C8A C3A C4A C5A -4.2(8) . . . . ?
C8A C9A C10A B5A -14.9(7) . . . . ?
C8A C9A C10A C11A 172.7(4) . . . . ?
C8A C9A C14A C13A -173.0(5) . . . . ?
B9A B4A B5A C1A -138.3(4) . . . . ?
B9A B4A B5A B6A -100.8(4) . . . . ?
B9A B4A B5A B10A -38.3(4) . . . . ?
B9A B4A B5A C10A 124.5(6) . . . . ?
B9A B4A B8A B3A 136.7(4) . . . . ?
B9A B4A B8A B7A 101.6(5) . . . . ?
B9A B4A B8A B12A 36.7(4) . . . . ?
B9A B5A B6A C1A -99.0(5) . . . . ?
B9A B5A B6A C2A -56.7(5) . . . . ?
B9A B5A B6A B10A 39.0(4) . . . . ?
B9A B5A B6A B11A 4.2(6) . . . . ?
B9A B5A B10A B6A -135.6(5) . . . . ?
B9A B5A B10A B11A -100.6(5) . . . . ?
B9A B5A B10A B12A -36.6(4) . . . . ?
B9A B5A C10A C9A 157.6(5) . . . . ?
B9A B5A C10A C11A -30.0(8) . . . . ?
B9A B8A B12A B7A 139.5(5) . . . . ?
B9A B8A B12A B10A 38.7(4) . . . . ?
B9A B8A B12A B11A 101.1(5) . . . . ?
B9A B10A B11A C2A -62.1(5) . . . . ?
B9A B10A B11A B6A -99.4(4) . . . . ?
B9A B10A B11A B7A -1.2(5) . . . . ?
B9A B10A B11A B12A 36.6(4) . . . . ?
B9A B10A B11A C22A 160.0(5) . . . . ?
B9A B10A B12A B7A -101.3(5) . . . . ?
B9A B10A B12A B8A -39.0(4) . . . . ?
B9A B10A B12A B11A -139.2(4) . . . . ?
C9A C10A C11A C12A 1.8(8) . . . . ?
B10A B5A B6A C1A -138.0(5) . . . . ?
B10A B5A B6A C2A -95.7(5) . . . . ?
B10A B5A B6A B11A -34.8(4) . . . . ?
B10A B5A B9A B4A 136.6(5) . . . . ?
B10A B5A B9A B8A 99.8(5) . . . . ?
B10A B5A B9A B12A 36.8(4) . . . . ?
B10A B5A C10A C9A -126.6(5) . . . . ?
B10A B5A C10A C11A 45.8(7) . . . . ?
B10A B6A B11A C2A -138.5(4) . . . . ?
B10A B6A B11A B7A -102.1(5) . . . . ?
B10A B6A B11A B12A -39.4(4) . . . . ?
B10A B6A B11A C22A 115.3(5) . . . . ?
B10A B9A B12A B7A 100.1(5) . . . . ?
B10A B9A B12A B8A 136.1(5) . . . . ?
B10A B9A B12A B11A 36.2(4) . . . . ?
B10A B11A B12A B7A -137.6(4) . . . . ?
B10A B11A B12A B8A -99.8(5) . . . . ?
B10A B11A B12A B9A -36.3(4) . . . . ?
B10A B11A C22A C21A 132.2(5) . . . . ?
B10A B11A C22A C23A -42.8(7) . . . . ?
C10A B5A B6A C1A 108.1(5) . . . . ?
C10A B5A B6A C2A 150.4(4) . . . . ?
C10A B5A B6A B10A -113.9(5) . . . . ?
C10A B5A B6A B11A -148.6(4) . . . . ?
C10A B5A B9A B4A -119.1(7) . . . . ?
C10A B5A B9A B8A -155.9(6) . . . . ?
C10A B5A B9A B10A 104.3(7) . . . . ?
C10A B5A B9A B12A 141.1(6) . . . . ?
C10A B5A B10A B6A 97.7(5) . . . . ?
C10A B5A B10A B9A -126.6(6) . . . . ?
C10A B5A B10A B11A 132.8(5) . . . . ?
C10A B5A B10A B12A -163.2(5) . . . . ?
C10A C9A C14A C13A 4.6(8) . . . . ?
C10A C11A C12A C13A 2.0(8) . . . . ?
B11A C2A B3A C1A -94.7(4) . . . . ?
B11A C2A B3A B4A -56.4(6) . . . . ?
B11A C2A B3A B7A 41.8(5) . . . . ?
B11A C2A B3A B8A 4.9(6) . . . . ?
B11A C2A B6A C1A 137.1(4) . . . . ?
B11A C2A B6A B5A 99.4(5) . . . . ?
B11A C2A B6A B10A 36.4(4) . . . . ?
B11A C2A B7A B3A -138.0(5) . . . . ?
B11A C2A B7A B8A -99.2(5) . . . . ?
B11A C2A B7A B12A -36.1(4) . . . . ?
B11A C2A C15A C16A -166.2(5) . . . . ?
B11A C2A C15A C20A 7.9(7) . . . . ?
B11A B6A B10A B5A 141.3(5) . . . . ?
B11A B6A B10A B9A 101.9(5) . . . . ?
B11A B6A B10A B12A 39.0(4) . . . . ?
B11A B7A B8A B3A -98.6(4) . . . . ?
B11A B7A B8A B4A -63.3(6) . . . . ?
B11A B7A B8A B9A 1.4(6) . . . . ?
B11A B7A B8A B12A 38.1(4) . . . . ?
B11A B7A B12A B8A -137.0(5) . . . . ?
B11A B7A B12A B9A -100.6(5) . . . . ?
B11A B7A B12A B10A -37.5(4) . . . . ?
B11A B10A B12A B7A 37.9(4) . . . . ?
B11A B10A B12A B8A 100.2(5) . . . . ?
B11A B10A B12A B9A 139.2(4) . . . . ?
B11A C22A C23A C24A 175.7(5) . . . . ?
C11A C12A C13A C14A -2.4(9) . . . . ?
B12A B7A B8A B3A -136.7(5) . . . . ?
B12A B7A B8A B4A -101.4(5) . . . . ?
B12A B7A B8A B9A -36.7(4) . . . . ?
B12A B7A B11A C2A 139.1(5) . . . . ?
B12A B7A B11A B6A 101.6(5) . . . . ?
B12A B7A B11A B10A 38.1(4) . . . . ?
B12A B7A B11A C22A -122.1(6) . . . . ?
B12A B8A B9A B4A -139.4(5) . . . . ?
B12A B8A B9A B5A -102.1(5) . . . . ?
B12A B8A B9A B10A -39.1(4) . . . . ?
B12A B9A B10A B5A -139.3(5) . . . . ?
B12A B9A B10A B6A -99.8(5) . . . . ?
B12A B9A B10A B11A -36.6(4) . . . . ?
B12A B10A B11A C2A -98.7(4) . . . . ?
B12A B10A B11A B6A -136.0(4) . . . . ?
B12A B10A B11A B7A -37.8(4) . . . . ?
B12A B10A B11A C22A 123.4(6) . . . . ?
B12A B11A C22A C21A -150.0(6) . . . . ?
B12A B11A C22A C23A 35.0(9) . . . . ?
C12A C13A C14A C9A -1.0(9) . . . . ?
C14A C9A C10A B5A 167.5(5) . . . . ?
C14A C9A C10A C11A -4.9(7) . . . . ?
C15A C2A B3A C1A 111.8(5) . . . . ?
C15A C2A B3A B4A 150.1(5) . . . . ?
C15A C2A B3A B7A -111.7(5) . . . . ?
C15A C2A B3A B8A -148.6(5) . . . . ?
C15A C2A B6A C1A -113.7(4) . . . . ?
C15A C2A B6A B5A -151.4(4) . . . . ?
C15A C2A B6A B10A 145.5(4) . . . . ?
C15A C2A B6A B11A 109.2(5) . . . . ?
C15A C2A B7A B3A 113.1(5) . . . . ?
C15A C2A B7A B8A 151.9(5) . . . . ?
C15A C2A B7A B11A -108.9(5) . . . . ?
C15A C2A B7A B12A -145.0(5) . . . . ?
C15A C2A B11A B6A -108.9(5) . . . . ?
C15A C2A B11A B7A 113.7(5) . . . . ?
C15A C2A B11A B10A -146.4(5) . . . . ?
C15A C2A B11A B12A 149.8(4) . . . . ?
C15A C2A B11A C22A -5.0(7) . . . . ?
C15A C16A C17A C18A -1.4(10) . . . . ?
C15A C20A C21A C22A -6.4(8) . . . . ?
C15A C20A C21A C26A 178.0(5) . . . . ?
C16A C15A C20A C19A -5.3(8) . . . . ?
C16A C15A C20A C21A 171.5(5) . . . . ?
C16A C17A C18A C19A -1.7(10) . . . . ?
C17A C18A C19A C20A 1.1(11) . . . . ?
C18A C19A C20A C15A 2.4(9) . . . . ?
C18A C19A C20A C21A -174.5(6) . . . . ?
C19A C20A C21A C22A 170.3(5) . . . . ?
C19A C20A C21A C26A -5.4(8) . . . . ?
C20A C15A C16A C17A 5.1(8) . . . . ?
C20A C21A C22A B11A 9.1(8) . . . . ?
C20A C21A C22A C23A -176.0(5) . . . . ?
C20A C21A C26A C25A 176.4(6) . . . . ?
C21A C22A C23A C24A 0.7(8) . . . . ?
C22A B11A B12A B7A 113.6(7) . . . . ?
C22A B11A B12A B8A 151.4(6) . . . . ?
C22A B11A B12A B9A -145.1(6) . . . . ?
C22A B11A B12A B10A -108.8(7) . . . . ?
C22A C21A C26A C25A 0.6(9) . . . . ?
C22A C23A C24A C25A -1.3(9) . . . . ?
C23A C24A C25A C26A 1.7(10) . . . . ?
C24A C25A C26A C21A -1.3(10) . . . . ?
C26A C21A C22A B11A -175.2(5) . . . . ?
C26A C21A C22A C23A -0.3(8) . . . . ?
C3S O2S C2S O1S 1.0(9) . . . . ?
C3S O2S C2S C1S 179.4(6) . . . . ?
C2S O2S C3S C4S 172.9(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.848(3)
2 0.152(3)
