#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128258.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_7128258
loop_
_publ_author_name
'Sun, Beiqi'
'Zheng, Sihan'
'Mo, Fanyang'
_publ_section_title
;
 Transition metal- and light-free radical borylation of alkyl bromides and
 iodides using silane.
;
_journal_issue                   46
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5674
_journal_page_last               5677
_journal_paper_doi               10.1039/d1cc02134f
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C33 H57 B O2'
_chemical_formula_weight         496.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.13070(10)
_cell_length_b                   11.04290(10)
_cell_length_c                   24.48530(10)
_cell_measurement_reflns_used    108060
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      74.3360
_cell_measurement_theta_min      2.8080
_cell_volume                     6205.44(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            161192
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.580
_diffrn_reflns_theta_min         2.478
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 10133 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         24021
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1022P)²+1.7412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                22973
_reflns_number_total             24021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02134f2.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 7128258.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7128258
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.52830(13) 1.0997(2) 0.85529(9) 0.0586(6) Uani 1 1 d . . . . .
O2 O 0.52310(15) 0.8950(3) 0.85649(10) 0.0693(8) Uani 1 1 d . . . . .
C1 C 0.53209(17) 1.0646(4) 0.91314(13) 0.0543(8) Uani 1 1 d . . . . .
C2 C 0.5475(2) 0.9303(4) 0.91172(14) 0.0675(11) Uani 1 1 d . . . . .
C3 C 0.5760(2) 1.1453(5) 0.94624(17) 0.0748(12) Uani 1 1 d . . . . .
H3A H 0.6126 1.1402 0.9318 0.112 Uiso 1 1 calc R U . . .
H3B H 0.5810 1.1195 0.9840 0.112 Uiso 1 1 calc R U . . .
H3C H 0.5624 1.2274 0.9440 0.112 Uiso 1 1 calc R U . . .
C4 C 0.4720(2) 1.0859(7) 0.93171(19) 0.0955(19) Uani 1 1 d . . . . .
H4A H 0.4563 1.1610 0.9167 0.143 Uiso 1 1 calc R U . . .
H4B H 0.4757 1.0894 0.9712 0.143 Uiso 1 1 calc R U . . .
H4C H 0.4464 1.0208 0.9189 0.143 Uiso 1 1 calc R U . . .
C5 C 0.6143(3) 0.9112(7) 0.9143(2) 0.102(2) Uani 1 1 d . . . . .
H5A H 0.6219 0.8306 0.9023 0.153 Uiso 1 1 calc R U . . .
H5B H 0.6323 0.9222 0.9515 0.153 Uiso 1 1 calc R U . . .
H5C H 0.6300 0.9689 0.8908 0.153 Uiso 1 1 calc R U . . .
C6 C 0.5252(4) 0.8478(6) 0.95209(19) 0.125(3) Uani 1 1 d . . . . .
H6A H 0.4834 0.8467 0.9460 0.188 Uiso 1 1 calc R U . . .
H6B H 0.5379 0.8758 0.9887 0.188 Uiso 1 1 calc R U . . .
H6C H 0.5398 0.7675 0.9476 0.188 Uiso 1 1 calc R U . . .
C7 C 0.51309(13) 0.9936(3) 0.76038(11) 0.0434(7) Uani 1 1 d . . . . .
H7 H 0.4848 0.9306 0.7475 0.052 Uiso 1 1 calc R U . . .
C8 C 0.57314(14) 0.9573(3) 0.74416(12) 0.0453(7) Uani 1 1 d . . . . .
H8A H 0.6022 1.0144 0.7605 0.054 Uiso 1 1 calc R U . . .
H8B H 0.5835 0.8780 0.7593 0.054 Uiso 1 1 calc R U . . .
C9 C 0.57484(12) 0.9539(3) 0.68269(11) 0.0360(6) Uani 1 1 d . . . . .
C10 C 0.59612(14) 0.8580(3) 0.65945(12) 0.0410(6) Uani 1 1 d . . . . .
H10 H 0.6091 0.7936 0.6823 0.049 Uiso 1 1 calc R U . . .
C11 C 0.60090(14) 0.8453(3) 0.59916(12) 0.0395(6) Uani 1 1 d . . . . .
H11K H 0.5714 0.7890 0.5830 0.047 Uiso 1 1 calc R U . . .
H11L H 0.6388 0.8118 0.5946 0.047 Uiso 1 1 calc R U . . .
C12 C 0.59330(11) 0.9659(2) 0.56862(11) 0.0317(5) Uani 1 1 d . . . . .
H12 H 0.6292 1.0132 0.5769 0.038 Uiso 1 1 calc R U . . .
C13 C 0.58214(12) 0.9451(2) 0.50677(11) 0.0337(5) Uani 1 1 d . . . . .
H13 H 0.5448 0.9022 0.4999 0.040 Uiso 1 1 calc R U . . .
C14 C 0.62553(15) 0.8705(3) 0.47952(12) 0.0441(7) Uani 1 1 d . . . . .
H14A H 0.6212 0.7849 0.4869 0.053 Uiso 1 1 calc R U . . .
H14B H 0.6652 0.8949 0.4923 0.053 Uiso 1 1 calc R U . . .
C15 C 0.60990(13) 0.8982(3) 0.41780(11) 0.0391(6) Uani 1 1 d . . . . .
H15A H 0.5913 0.8285 0.3989 0.047 Uiso 1 1 calc R U . . .
H15B H 0.6448 0.9174 0.4013 0.047 Uiso 1 1 calc R U . . .
C16 C 0.56763(12) 1.0079(3) 0.41293(10) 0.0353(5) Uani 1 1 d . . . . .
H16 H 0.5280 0.9754 0.4060 0.042 Uiso 1 1 calc R U . . .
C17 C 0.57497(12) 1.0624(2) 0.47208(10) 0.0326(5) Uani 1 1 d . . . . .
C18 C 0.52215(14) 1.1284(3) 0.48969(12) 0.0436(7) Uani 1 1 d . . . . .
H18A H 0.4875 1.0803 0.4793 0.052 Uiso 1 1 calc R U . . .
H18B H 0.5172 1.2051 0.4703 0.052 Uiso 1 1 calc R U . . .
C19 C 0.52869(15) 1.1521(3) 0.55232(12) 0.0463(7) Uani 1 1 d . . . . .
H19A H 0.5596 1.2108 0.5615 0.056 Uiso 1 1 calc R U . . .
H19B H 0.4928 1.1875 0.5617 0.056 Uiso 1 1 calc R U . . .
C20 C 0.54257(11) 1.0377(3) 0.58767(11) 0.0334(5) Uani 1 1 d . . . . .
H20 H 0.5081 0.9855 0.5814 0.040 Uiso 1 1 calc R U . . .
C21 C 0.55234(12) 1.0660(3) 0.65055(11) 0.0336(5) Uani 1 1 d . . . . .
C22 C 0.49356(13) 1.1033(3) 0.66918(12) 0.0447(7) Uani 1 1 d . . . . .
H22A H 0.4822 1.1811 0.6528 0.054 Uiso 1 1 calc R U . . .
H22B H 0.4642 1.0447 0.6550 0.054 Uiso 1 1 calc R U . . .
C23 C 0.49389(14) 1.1129(3) 0.73186(12) 0.0457(7) Uani 1 1 d . . . . .
H23A H 0.5202 1.1771 0.7460 0.055 Uiso 1 1 calc R U . . .
H23B H 0.4551 1.1337 0.7400 0.055 Uiso 1 1 calc R U . . .
C24 C 0.59702(16) 1.1683(3) 0.66406(13) 0.0482(7) Uani 1 1 d . . . . .
H24A H 0.6085 1.1712 0.7031 0.072 Uiso 1 1 calc R U . . .
H24B H 0.5798 1.2442 0.6518 0.072 Uiso 1 1 calc R U . . .
H24C H 0.6306 1.1532 0.6457 0.072 Uiso 1 1 calc R U . . .
C25 C 0.62957(14) 1.1422(3) 0.48128(12) 0.0407(6) Uani 1 1 d . . . . .
H25A H 0.6369 1.1646 0.5194 0.061 Uiso 1 1 calc R U . . .
H25B H 0.6236 1.2138 0.4591 0.061 Uiso 1 1 calc R U . . .
H25C H 0.6624 1.0981 0.4711 0.061 Uiso 1 1 calc R U . . .
C26 C 0.57666(14) 1.0897(3) 0.36378(11) 0.0394(6) Uani 1 1 d . . . . .
H26 H 0.6174 1.1166 0.3687 0.047 Uiso 1 1 calc R U . . .
C27 C 0.56654(15) 1.0162(3) 0.30993(12) 0.0464(7) Uani 1 1 d . . . . .
H27A H 0.5931 0.9478 0.3130 0.056 Uiso 1 1 calc R U . . .
H27B H 0.5272 0.9842 0.3060 0.056 Uiso 1 1 calc R U . . .
C28 C 0.57475(19) 1.0860(4) 0.25807(13) 0.0563(8) Uani 1 1 d . . . . .
H28A H 0.6124 1.1257 0.2633 0.068 Uiso 1 1 calc R U . . .
H28B H 0.5451 1.1485 0.2523 0.068 Uiso 1 1 calc R U . . .
C29 C 0.57116(18) 1.0064(4) 0.20684(12) 0.0550(8) Uani 1 1 d . . . . .
H29A H 0.6079 0.9641 0.2071 0.066 Uiso 1 1 calc R U . . .
H29B H 0.5412 0.9459 0.2091 0.066 Uiso 1 1 calc R U . . .
C30 C 0.55801(18) 1.0727(4) 0.15223(14) 0.0604(9) Uani 1 1 d . . . . .
H30 H 0.5203 1.1131 0.1521 0.073 Uiso 1 1 calc R U . . .
C31 C 0.53836(19) 1.2018(4) 0.35988(14) 0.0586(10) Uani 1 1 d . . . . .
H31A H 0.4981 1.1780 0.3558 0.088 Uiso 1 1 calc R U . . .
H31B H 0.5458 1.2492 0.3286 0.088 Uiso 1 1 calc R U . . .
H31C H 0.5469 1.2492 0.3928 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6023(2) 1.1681(6) 0.14393(18) 0.0788(14) Uani 1 1 d . . . . .
H32A H 0.6055 1.2240 0.1742 0.118 Uiso 1 1 calc R U . . .
H32B H 0.5904 1.2108 0.1102 0.118 Uiso 1 1 calc R U . . .
H32C H 0.6395 1.1305 0.1421 0.118 Uiso 1 1 calc R U . . .
C33 C 0.5519(3) 0.9801(6) 0.10518(16) 0.100(2) Uani 1 1 d . . . . .
H33A H 0.5895 0.9469 0.1011 0.150 Uiso 1 1 calc R U . . .
H33B H 0.5362 1.0192 0.0716 0.150 Uiso 1 1 calc R U . . .
H33C H 0.5263 0.9161 0.1134 0.150 Uiso 1 1 calc R U . . .
B1 B 0.51984(15) 0.9970(4) 0.82510(13) 0.0429(7) Uani 1 1 d . . . . .
O3A O 0.3572(8) 1.0842(14) 1.1208(4) 0.0942(17) Uani 0.237(4) 1 d D . P A 1
O3B O 0.3084(3) 1.0753(5) 1.11606(15) 0.0942(17) Uani 0.763(4) 1 d D . P A 2
O4A O 0.3101(12) 0.9095(18) 1.1157(6) 0.167(4) Uani 0.237(4) 1 d D . P A 1
O4B O 0.3642(5) 0.9192(7) 1.11406(18) 0.167(4) Uani 0.763(4) 1 d D . P A 2
C34A C 0.3539(8) 1.056(2) 1.1773(7) 0.0606(14) Uani 0.237(4) 1 d D . P A 1
C34B C 0.3270(3) 1.0458(6) 1.1743(2) 0.0606(14) Uani 0.763(4) 1 d D . P A 2
C35A C 0.3233(10) 0.9387(19) 1.1718(8) 0.0702(18) Uani 0.237(4) 1 d D . P A 1
C35B C 0.3521(3) 0.9178(6) 1.1707(2) 0.0702(18) Uani 0.763(4) 1 d D . P A 2
C36A C 0.4078(13) 1.089(3) 1.2134(12) 0.113(3) Uani 0.237(4) 1 d D . P A 1
H36A H 0.4410 1.0562 1.1985 0.170 Uiso 0.237(4) 1 calc R U P A 1
H36B H 0.4063 1.0570 1.2496 0.170 Uiso 0.237(4) 1 calc R U P A 1
H36C H 0.4112 1.1757 1.2154 0.170 Uiso 0.237(4) 1 calc R U P A 1
C36B C 0.3688(5) 1.1392(8) 1.1970(4) 0.113(3) Uani 0.763(4) 1 d D . P A 2
H36D H 0.4039 1.1325 1.1800 0.170 Uiso 0.763(4) 1 calc R U P A 2
H36E H 0.3777 1.1280 1.2360 0.170 Uiso 0.763(4) 1 calc R U P A 2
H36F H 0.3520 1.2180 1.1897 0.170 Uiso 0.763(4) 1 calc R U P A 2
C37A C 0.3041(10) 1.132(4) 1.2010(12) 0.121(4) Uani 0.237(4) 1 d D . P A 1
H37A H 0.3160 1.2153 1.2051 0.182 Uiso 0.237(4) 1 calc R U P A 1
H37B H 0.2976 1.1001 1.2362 0.182 Uiso 0.237(4) 1 calc R U P A 1
H37C H 0.2687 1.1271 1.1760 0.182 Uiso 0.237(4) 1 calc R U P A 1
C37B C 0.2724(3) 1.0354(12) 1.2042(4) 0.121(4) Uani 0.763(4) 1 d D . P A 2
H37D H 0.2499 1.1085 1.1988 0.182 Uiso 0.763(4) 1 calc R U P A 2
H37E H 0.2839 1.0231 1.2428 0.182 Uiso 0.763(4) 1 calc R U P A 2
H37F H 0.2492 0.9681 1.1895 0.182 Uiso 0.763(4) 1 calc R U P A 2
C38A C 0.3801(12) 0.854(4) 1.1932(14) 0.124(4) Uani 0.237(4) 1 d D . P A 1
H38A H 0.3680 0.7706 1.1947 0.186 Uiso 0.237(4) 1 calc R U P A 1
H38B H 0.3966 0.8794 1.2293 0.186 Uiso 0.237(4) 1 calc R U P A 1
H38C H 0.4087 0.8612 1.1682 0.186 Uiso 0.237(4) 1 calc R U P A 1
C38B C 0.4126(4) 0.9021(11) 1.2056(4) 0.124(4) Uani 0.763(4) 1 d D . P A 2
H38D H 0.4312 0.8306 1.1938 0.186 Uiso 0.763(4) 1 calc R U P A 2
H38E H 0.4075 0.8943 1.2437 0.186 Uiso 0.763(4) 1 calc R U P A 2
H38F H 0.4364 0.9715 1.2007 0.186 Uiso 0.763(4) 1 calc R U P A 2
C39A C 0.2814(16) 0.886(3) 1.2068(17) 0.158(5) Uani 0.237(4) 1 d D . P A 1
H39A H 0.2577 0.9490 1.2192 0.237 Uiso 0.237(4) 1 calc R U P A 1
H39B H 0.3025 0.8462 1.2381 0.237 Uiso 0.237(4) 1 calc R U P A 1
H39C H 0.2569 0.8278 1.1858 0.237 Uiso 0.237(4) 1 calc R U P A 1
C39B C 0.3154(6) 0.8097(9) 1.1761(6) 0.158(5) Uani 0.763(4) 1 d D . P A 2
H39D H 0.2791 0.8185 1.1527 0.237 Uiso 0.763(4) 1 calc R U P A 2
H39E H 0.3079 0.8016 1.2136 0.237 Uiso 0.763(4) 1 calc R U P A 2
H39F H 0.3353 0.7388 1.1654 0.237 Uiso 0.763(4) 1 calc R U P A 2
C40 C 0.33012(14) 1.0062(3) 1.02115(12) 0.0454(7) Uani 1 1 d . . . . .
H40 H 0.3702 1.0031 1.0121 0.055 Uiso 1 1 calc R U . . .
C41 C 0.30153(15) 1.1203(3) 0.99346(12) 0.0446(7) Uani 1 1 d . . . . .
H41A H 0.2613 1.1250 1.0006 0.053 Uiso 1 1 calc R U . . .
H41B H 0.3217 1.1918 1.0091 0.053 Uiso 1 1 calc R U . . .
C42 C 0.30371(13) 1.1178(3) 0.93195(12) 0.0373(6) Uani 1 1 d . . . . .
C43 C 0.32605(14) 1.2102(3) 0.90719(12) 0.0426(6) Uani 1 1 d . . . . .
H43 H 0.3391 1.2761 0.9290 0.051 Uiso 1 1 calc R U . . .
C44 C 0.33206(15) 1.2174(3) 0.84694(12) 0.0437(7) Uani 1 1 d . . . . .
H44A H 0.3727 1.2072 0.8420 0.052 Uiso 1 1 calc R U . . .
H44B H 0.3199 1.2972 0.8334 0.052 Uiso 1 1 calc R U . . .
C45 C 0.29573(12) 1.1214(2) 0.81300(11) 0.0336(5) Uani 1 1 d . . . . .
H45 H 0.2548 1.1470 0.8074 0.040 Uiso 1 1 calc R U . . .
C46 C 0.31808(12) 1.1067(2) 0.75701(11) 0.0344(5) Uani 1 1 d . . . . .
H46 H 0.3586 1.0795 0.7650 0.041 Uiso 1 1 calc R U . . .
C47 C 0.31938(17) 1.2174(3) 0.72056(13) 0.0473(7) Uani 1 1 d . . . . .
H47A H 0.3509 1.2714 0.7344 0.057 Uiso 1 1 calc R U . . .
H47B H 0.2828 1.2614 0.7181 0.057 Uiso 1 1 calc R U . . .
C48 C 0.32910(14) 1.1645(3) 0.66432(12) 0.0401(6) Uani 1 1 d . . . . .
H48A H 0.3681 1.1829 0.6562 0.048 Uiso 1 1 calc R U . . .
H48B H 0.3013 1.1984 0.6354 0.048 Uiso 1 1 calc R U . . .
C49 C 0.32058(12) 1.0253(2) 0.66824(11) 0.0330(5) Uani 1 1 d . . . . .
H49 H 0.3593 0.9899 0.6783 0.040 Uiso 1 1 calc R U . . .
C50 C 0.28660(11) 1.0098(3) 0.71882(10) 0.0334(5) Uani 1 1 d . . . . .
C51 C 0.29452(14) 0.8893(3) 0.74985(11) 0.0383(6) Uani 1 1 d . . . . .
H51A H 0.3355 0.8677 0.7550 0.046 Uiso 1 1 calc R U . . .
H51B H 0.2735 0.8261 0.7282 0.046 Uiso 1 1 calc R U . . .
C52 C 0.27191(14) 0.8980(3) 0.80642(12) 0.0406(6) Uani 1 1 d . . . . .
H52A H 0.2301 0.9113 0.8007 0.049 Uiso 1 1 calc R U . . .
H52B H 0.2789 0.8214 0.8255 0.049 Uiso 1 1 calc R U . . .
C53 C 0.30053(12) 0.9995(3) 0.84297(11) 0.0336(5) Uani 1 1 d . . . . .
H53 H 0.3422 0.9802 0.8493 0.040 Uiso 1 1 calc R U . . .
C54 C 0.27933(12) 1.0051(3) 0.90085(11) 0.0359(5) Uani 1 1 d . . . . .
C55 C 0.30218(16) 0.8907(3) 0.93312(12) 0.0453(7) Uani 1 1 d . . . . .
H55A H 0.2803 0.8212 0.9176 0.054 Uiso 1 1 calc R U . . .
H55B H 0.3426 0.8785 0.9277 0.054 Uiso 1 1 calc R U . . .
C56 C 0.29824(17) 0.8945(3) 0.99501(12) 0.0482(7) Uani 1 1 d . . . . .
H56A H 0.3155 0.8217 1.0122 0.058 Uiso 1 1 calc R U . . .
H56B H 0.2577 0.8971 1.0012 0.058 Uiso 1 1 calc R U . . .
C57 C 0.21259(13) 1.0091(4) 0.89665(13) 0.0509(8) Uani 1 1 d . . . . .
H57A H 0.2011 1.0219 0.9326 0.076 Uiso 1 1 calc R U . . .
H57B H 0.1968 0.9338 0.8820 0.076 Uiso 1 1 calc R U . . .
H57C H 0.1982 1.0742 0.8728 0.076 Uiso 1 1 calc R U . . .
C58 C 0.22187(13) 1.0387(3) 0.70245(13) 0.0465(7) Uani 1 1 d . . . . .
H58A H 0.2030 1.0476 0.7350 0.070 Uiso 1 1 calc R U . . .
H58B H 0.2038 0.9740 0.6804 0.070 Uiso 1 1 calc R U . . .
H58C H 0.2182 1.1128 0.6817 0.070 Uiso 1 1 calc R U . . .
C59 C 0.29583(13) 0.9700(3) 0.61254(11) 0.0367(6) Uani 1 1 d . . . . .
H59 H 0.2586 1.0099 0.6004 0.044 Uiso 1 1 calc R U . . .
C60 C 0.33691(13) 0.9943(3) 0.56903(11) 0.0412(6) Uani 1 1 d . . . . .
H60A H 0.3499 1.0778 0.5723 0.049 Uiso 1 1 calc R U . . .
H60B H 0.3710 0.9430 0.5768 0.049 Uiso 1 1 calc R U . . .
C61 C 0.30975(15) 0.9718(4) 0.50980(12) 0.0496(8) Uani 1 1 d . . . . .
H61A H 0.2966 0.8884 0.5064 0.060 Uiso 1 1 calc R U . . .
H61B H 0.2759 1.0235 0.5017 0.060 Uiso 1 1 calc R U . . .
C62 C 0.35149(15) 0.9957(3) 0.46762(12) 0.0476(7) Uani 1 1 d . . . . .
H62A H 0.3634 1.0799 0.4709 0.057 Uiso 1 1 calc R U . . .
H62B H 0.3861 0.9468 0.4774 0.057 Uiso 1 1 calc R U . . .
C63 C 0.3296(2) 0.9717(8) 0.40903(15) 0.099(2) Uani 1 1 d D . . . .
H63 H 0.3320 0.8831 0.4090 0.118 Uiso 0.546(11) 1 calc R U P B 1
H63A H 0.3069 1.0466 0.4034 0.118 Uiso 0.454(11) 1 calc R U P B 2
C64 C 0.28426(16) 0.8342(3) 0.61647(13) 0.0466(7) Uani 1 1 d . . . . .
H64A H 0.3193 0.7940 0.6321 0.070 Uiso 1 1 calc R U . . .
H64B H 0.2721 0.8025 0.5804 0.070 Uiso 1 1 calc R U . . .
H64C H 0.2541 0.8209 0.6394 0.070 Uiso 1 1 calc R U . . .
C65A C 0.2714(4) 0.9864(16) 0.3864(4) 0.095(3) Uani 0.546(11) 1 d D . P B 1
H65A H 0.2471 0.9335 0.4049 0.143 Uiso 0.546(11) 1 calc R U P B 1
H65B H 0.2673 0.9669 0.3480 0.143 Uiso 0.546(11) 1 calc R U P B 1
H65C H 0.2597 1.0688 0.3910 0.143 Uiso 0.546(11) 1 calc R U P B 1
C65B C 0.2844(5) 0.8956(17) 0.3912(5) 0.095(3) Uani 0.454(11) 1 d D . P B 2
H65D H 0.2983 0.8137 0.3914 0.143 Uiso 0.454(11) 1 calc R U P B 2
H65E H 0.2684 0.9176 0.3544 0.143 Uiso 0.454(11) 1 calc R U P B 2
H65F H 0.2547 0.9023 0.4151 0.143 Uiso 0.454(11) 1 calc R U P B 2
C66A C 0.3771(19) 1.001(6) 0.373(2) 0.072(4) Uani 0.546(11) 1 d D . P B 1
H66A H 0.3889 1.0838 0.3784 0.108 Uiso 0.546(11) 1 calc R U P B 1
H66B H 0.3623 0.9882 0.3350 0.108 Uiso 0.546(11) 1 calc R U P B 1
H66C H 0.4100 0.9488 0.3829 0.108 Uiso 0.546(11) 1 calc R U P B 1
C66B C 0.372(2) 1.003(7) 0.368(3) 0.072(4) Uani 0.454(11) 1 d D . P B 2
H66D H 0.3708 1.0881 0.3609 0.108 Uiso 0.454(11) 1 calc R U P B 2
H66E H 0.3615 0.9591 0.3345 0.108 Uiso 0.454(11) 1 calc R U P B 2
H66F H 0.4109 0.9802 0.3835 0.108 Uiso 0.454(11) 1 calc R U P B 2
B2 B 0.33348(16) 1.0003(4) 1.08566(14) 0.0445(7) Uani 1 1 d D . . . .
O5A O 0.2153(2) 0.5175(4) 0.48995(16) 0.0568(8) Uani 0.578(3) 1 d D . P C 1
O5B O 0.1531(3) 0.5290(6) 0.4892(2) 0.0568(8) Uani 0.422(3) 1 d D . P C 2
O6A O 0.1521(2) 0.3611(5) 0.48746(19) 0.0658(10) Uani 0.578(3) 1 d D . P C 1
O6B O 0.2152(3) 0.3743(7) 0.4804(2) 0.0658(10) Uani 0.422(3) 1 d D . P C 2
C67A C 0.1911(3) 0.5029(8) 0.4328(3) 0.0530(16) Uani 0.578(3) 1 d D . P C 1
C67B C 0.1683(5) 0.5328(11) 0.4323(5) 0.0530(16) Uani 0.422(3) 1 d D . P C 2
C68A C 0.1657(4) 0.3736(8) 0.4318(3) 0.0606(16) Uani 0.578(3) 1 d D . P C 1
C68B C 0.1907(5) 0.4084(11) 0.4244(4) 0.0606(16) Uani 0.422(3) 1 d D . P C 2
C69A C 0.1450(4) 0.6009(9) 0.4221(3) 0.0764(18) Uani 0.578(3) 1 d D . P C 1
H69A H 0.1169 0.5920 0.4475 0.115 Uiso 0.578(3) 1 calc R U P C 1
H69B H 0.1259 0.5936 0.3851 0.115 Uiso 0.578(3) 1 calc R U P C 1
H69C H 0.1632 0.6790 0.4269 0.115 Uiso 0.578(3) 1 calc R U P C 1
C69B C 0.1123(5) 0.5691(12) 0.3948(5) 0.0764(18) Uani 0.422(3) 1 d D . P C 2
H69D H 0.0845 0.5042 0.3935 0.115 Uiso 0.422(3) 1 calc R U P C 2
H69E H 0.1215 0.5851 0.3583 0.115 Uiso 0.422(3) 1 calc R U P C 2
H69F H 0.0960 0.6405 0.4092 0.115 Uiso 0.422(3) 1 calc R U P C 2
C70A C 0.2380(4) 0.5260(12) 0.3964(3) 0.095(3) Uani 0.578(3) 1 d D . P C 1
H70A H 0.2512 0.6083 0.4009 0.143 Uiso 0.578(3) 1 calc R U P C 1
H70B H 0.2225 0.5125 0.3586 0.143 Uiso 0.578(3) 1 calc R U P C 1
H70C H 0.2701 0.4720 0.4064 0.143 Uiso 0.578(3) 1 calc R U P C 1
C70B C 0.2102(5) 0.6395(15) 0.4316(5) 0.095(3) Uani 0.422(3) 1 d D . P C 2
H70D H 0.1892 0.7140 0.4339 0.143 Uiso 0.422(3) 1 calc R U P C 2
H70E H 0.2278 0.6382 0.3982 0.143 Uiso 0.422(3) 1 calc R U P C 2
H70F H 0.2400 0.6336 0.4626 0.143 Uiso 0.422(3) 1 calc R U P C 2
C71A C 0.2090(5) 0.2775(10) 0.4221(4) 0.092(2) Uani 0.578(3) 1 d D . P C 1
H71A H 0.2433 0.2866 0.4483 0.138 Uiso 0.578(3) 1 calc R U P C 1
H71B H 0.2193 0.2854 0.3855 0.138 Uiso 0.578(3) 1 calc R U P C 1
H71C H 0.1922 0.1991 0.4263 0.138 Uiso 0.578(3) 1 calc R U P C 1
C71B C 0.1441(6) 0.3160(13) 0.4049(6) 0.092(2) Uani 0.422(3) 1 d D . P C 2
H71D H 0.1613 0.2370 0.4047 0.138 Uiso 0.422(3) 1 calc R U P C 2
H71E H 0.1267 0.3365 0.3684 0.138 Uiso 0.422(3) 1 calc R U P C 2
H71F H 0.1147 0.3162 0.4294 0.138 Uiso 0.422(3) 1 calc R U P C 2
C72A C 0.1102(4) 0.3564(12) 0.3920(4) 0.088(2) Uani 0.578(3) 1 d D . P C 1
H72A H 0.0891 0.2876 0.4031 0.132 Uiso 0.578(3) 1 calc R U P C 1
H72B H 0.1201 0.3434 0.3555 0.132 Uiso 0.578(3) 1 calc R U P C 1
H72C H 0.0863 0.4275 0.3922 0.132 Uiso 0.578(3) 1 calc R U P C 1
C72B C 0.2398(5) 0.3996(16) 0.3884(4) 0.088(2) Uani 0.422(3) 1 d D . P C 2
H72D H 0.2741 0.4380 0.4068 0.132 Uiso 0.422(3) 1 calc R U P C 2
H72E H 0.2283 0.4394 0.3539 0.132 Uiso 0.422(3) 1 calc R U P C 2
H72F H 0.2480 0.3160 0.3819 0.132 Uiso 0.422(3) 1 calc R U P C 2
C73 C 0.19468(14) 0.4307(3) 0.58239(13) 0.0462(7) Uani 1 1 d . . . . .
H73 H 0.2170 0.3569 0.5928 0.055 Uiso 1 1 calc R U . . .
C74 C 0.13590(14) 0.4200(3) 0.60528(13) 0.0463(7) Uani 1 1 d . . . . .
H74A H 0.1123 0.4904 0.5941 0.056 Uiso 1 1 calc R U . . .
H74B H 0.1154 0.3490 0.5895 0.056 Uiso 1 1 calc R U . . .
C75 C 0.14296(12) 0.4101(3) 0.66719(12) 0.0395(6) Uani 1 1 d . . . . .
C76 C 0.11764(14) 0.3193(3) 0.69153(13) 0.0445(7) Uani 1 1 d . . . . .
H76 H 0.0972 0.2621 0.6689 0.053 Uiso 1 1 calc R U . . .
C77 C 0.11970(14) 0.3030(3) 0.75231(13) 0.0431(6) Uani 1 1 d . . . . .
H77A H 0.1450 0.2353 0.7638 0.052 Uiso 1 1 calc R U . . .
H77B H 0.0809 0.2835 0.7609 0.052 Uiso 1 1 calc R U . . .
C78 C 0.14176(11) 0.4157(2) 0.78476(11) 0.0348(5) Uani 1 1 d . . . . .
H78 H 0.1107 0.4767 0.7815 0.042 Uiso 1 1 calc R U . . .
C79 C 0.15797(12) 0.3849(2) 0.84518(12) 0.0362(6) Uani 1 1 d . . . . .
H79 H 0.1895 0.3252 0.8467 0.043 Uiso 1 1 calc R U . . .
C80 C 0.11102(14) 0.3285(3) 0.87580(13) 0.0443(7) Uani 1 1 d . . . . .
H80A H 0.1048 0.2442 0.8657 0.053 Uiso 1 1 calc R U . . .
H80B H 0.0745 0.3719 0.8681 0.053 Uiso 1 1 calc R U . . .
C81 C 0.13619(15) 0.3409(3) 0.93690(13) 0.0467(7) Uani 1 1 d . . . . .
H81A H 0.1477 0.2623 0.9523 0.056 Uiso 1 1 calc R U . . .
H81B H 0.1073 0.3754 0.9579 0.056 Uiso 1 1 calc R U . . .
C82 C 0.19002(13) 0.4258(3) 0.93887(12) 0.0395(6) Uani 1 1 d . . . . .
H82 H 0.2244 0.3737 0.9394 0.047 Uiso 1 1 calc R U . . .
C83 C 0.18172(11) 0.4904(3) 0.88217(12) 0.0357(6) Uani 1 1 d . . . . .
C84 C 0.23695(12) 0.5342(3) 0.85941(12) 0.0400(6) Uani 1 1 d . . . . .
H84A H 0.2662 0.4708 0.8639 0.048 Uiso 1 1 calc R U . . .
H84B H 0.2525 0.6042 0.8803 0.048 Uiso 1 1 calc R U . . .
C85 C 0.22446(13) 0.5685(3) 0.79805(12) 0.0403(6) Uani 1 1 d . . . . .
H85A H 0.1997 0.6396 0.7946 0.048 Uiso 1 1 calc R U . . .
H85B H 0.2609 0.5901 0.7849 0.048 Uiso 1 1 calc R U . . .
C86 C 0.19504(12) 0.4682(3) 0.76090(12) 0.0355(6) Uani 1 1 d . . . . .
H86 H 0.2234 0.4022 0.7613 0.043 Uiso 1 1 calc R U . . .
C87 C 0.18007(11) 0.5072(3) 0.69968(12) 0.0361(6) Uani 1 1 d . . . . .
C88 C 0.23710(12) 0.5230(3) 0.67355(12) 0.0405(6) Uani 1 1 d . . . . .
H88A H 0.2575 0.5935 0.6898 0.049 Uiso 1 1 calc R U . . .
H88B H 0.2617 0.4530 0.6828 0.049 Uiso 1 1 calc R U . . .
C89 C 0.22854(13) 0.5380(3) 0.61073(13) 0.0432(7) Uani 1 1 d . . . . .
H89A H 0.2663 0.5441 0.5976 0.052 Uiso 1 1 calc R U . . .
H89B H 0.2074 0.6125 0.6012 0.052 Uiso 1 1 calc R U . . .
C90 C 0.14586(13) 0.6273(3) 0.69489(13) 0.0425(6) Uani 1 1 d . . . . .
H90A H 0.1313 0.6419 0.6570 0.064 Uiso 1 1 calc R U . . .
H90B H 0.1712 0.6925 0.7084 0.064 Uiso 1 1 calc R U . . .
H90C H 0.1138 0.6224 0.7162 0.064 Uiso 1 1 calc R U . . .
C91 C 0.13746(13) 0.5950(3) 0.88267(13) 0.0420(6) Uani 1 1 d . . . . .
H91A H 0.1230 0.6168 0.8455 0.063 Uiso 1 1 calc R U . . .
H91B H 0.1563 0.6637 0.9012 0.063 Uiso 1 1 calc R U . . .
H91C H 0.1056 0.5695 0.9016 0.063 Uiso 1 1 calc R U . . .
C92 C 0.19826(14) 0.5010(3) 0.99261(13) 0.0458(7) Uani 1 1 d . . . . .
H92 H 0.1620 0.5457 0.9949 0.055 Uiso 1 1 calc R U . . .
C93 C 0.2471(2) 0.5925(4) 0.99438(16) 0.0711(12) Uani 1 1 d . . . . .
H93A H 0.2823 0.5523 0.9878 0.107 Uiso 1 1 calc R U . . .
H93B H 0.2527 0.6304 1.0299 0.107 Uiso 1 1 calc R U . . .
H93C H 0.2372 0.6529 0.9666 0.107 Uiso 1 1 calc R U . . .
C94 C 0.20794(16) 0.4161(3) 1.04248(13) 0.0490(7) Uani 1 1 d . . . . .
H94A H 0.1790 0.3522 1.0375 0.059 Uiso 1 1 calc R U . . .
H94B H 0.2459 0.3786 1.0430 0.059 Uiso 1 1 calc R U . . .
C95 C 0.2048(2) 0.4751(4) 1.09845(15) 0.0598(9) Uani 1 1 d . . . . .
H95A H 0.2325 0.5412 1.1033 0.072 Uiso 1 1 calc R U . . .
H95B H 0.1662 0.5088 1.0991 0.072 Uiso 1 1 calc R U . . .
C96 C 0.2175(3) 0.3873(5) 1.14562(17) 0.0795(13) Uani 1 1 d D . . . .
H96A H 0.2578 0.3621 1.1473 0.095 Uiso 0.642(9) 1 calc R U P D 1
H96B H 0.1935 0.3159 1.1374 0.095 Uiso 0.642(9) 1 calc R U P D 1
H96C H 0.2536 0.3449 1.1422 0.095 Uiso 0.358(9) 1 calc R U P D 2
H96D H 0.1865 0.3278 1.1440 0.095 Uiso 0.358(9) 1 calc R U P D 2
C97A C 0.2073(4) 0.4339(16) 1.2033(5) 0.090(3) Uani 0.642(9) 1 d D . P D 1
H97A H 0.2165 0.3619 1.2261 0.108 Uiso 0.642(9) 1 calc R U P D 1
C97B C 0.2227(10) 0.453(3) 1.2015(9) 0.090(3) Uani 0.358(9) 1 d D . P D 2
H97B H 0.2431 0.5309 1.1998 0.108 Uiso 0.358(9) 1 calc R U P D 2
C98A C 0.2568(5) 0.5129(12) 1.2216(3) 0.111(3) Uani 0.642(9) 1 d D . P D 1
H98A H 0.2925 0.4706 1.2186 0.166 Uiso 0.642(9) 1 calc R U P D 1
H98B H 0.2554 0.5358 1.2593 0.166 Uiso 0.642(9) 1 calc R U P D 1
H98C H 0.2548 0.5842 1.1990 0.166 Uiso 0.642(9) 1 calc R U P D 1
C98B C 0.2515(8) 0.374(2) 1.2490(6) 0.111(3) Uani 0.358(9) 1 d D . P D 2
H98D H 0.2695 0.3052 1.2342 0.166 Uiso 0.358(9) 1 calc R U P D 2
H98E H 0.2224 0.3470 1.2710 0.166 Uiso 0.358(9) 1 calc R U P D 2
H98F H 0.2804 0.4205 1.2714 0.166 Uiso 0.358(9) 1 calc R U P D 2
C99A C 0.1482(8) 0.457(3) 1.2119(14) 0.098(5) Uani 0.642(9) 1 d D . P D 1
H99A H 0.1339 0.5264 1.1906 0.148 Uiso 0.642(9) 1 calc R U P D 1
H99B H 0.1465 0.4732 1.2502 0.148 Uiso 0.642(9) 1 calc R U P D 1
H99C H 0.1246 0.3880 1.2008 0.148 Uiso 0.642(9) 1 calc R U P D 1
C99B C 0.1612(16) 0.472(7) 1.216(3) 0.098(5) Uani 0.358(9) 1 d D . P D 2
H99D H 0.1370 0.5046 1.1848 0.148 Uiso 0.358(9) 1 calc R U P D 2
H99E H 0.1622 0.5265 1.2465 0.148 Uiso 0.358(9) 1 calc R U P D 2
H99F H 0.1457 0.3952 1.2258 0.148 Uiso 0.358(9) 1 calc R U P D 2
B3 B 0.18739(16) 0.4400(4) 0.51783(15) 0.0462(8) Uani 1 1 d D . . . .
O7A O 0.0520(3) 0.0447(5) 0.4554(2) 0.0653(14) Uani 0.691(5) 1 d D U P E 1
O7B O 0.0771(6) 0.0279(13) 0.4533(5) 0.0653(14) Uani 0.309(5) 1 d D U P E 2
O8A O 0.0710(4) -0.1604(7) 0.4568(3) 0.097(2) Uani 0.691(5) 1 d D U P E 1
O8B O 0.0453(10) -0.1554(18) 0.4542(7) 0.097(2) Uani 0.309(5) 1 d D U P E 2
C100 C 0.0743(3) 0.0143(6) 0.5124(2) 0.0593(14) Uani 0.691(5) 1 d D U P E 1
C101 C 0.0762(4) -0.1238(8) 0.5141(3) 0.081(3) Uani 0.691(5) 1 d D U P E 1
C102 C 0.1408(5) 0.0617(19) 0.5210(5) 0.173(6) Uani 0.691(5) 1 d D U P E 1
H10A H 0.1650 0.0061 0.5040 0.260 Uiso 0.691(5) 1 calc R U P E 1
H10B H 0.1542 0.0671 0.5597 0.260 Uiso 0.691(5) 1 calc R U P E 1
H10C H 0.1428 0.1402 0.5045 0.260 Uiso 0.691(5) 1 calc R U P E 1
C103 C 0.0437(6) 0.0894(9) 0.5506(3) 0.127(4) Uani 0.691(5) 1 d D U P E 1
H10D H 0.0526 0.1734 0.5456 0.191 Uiso 0.691(5) 1 calc R U P E 1
H10E H 0.0565 0.0661 0.5879 0.191 Uiso 0.691(5) 1 calc R U P E 1
H10F H 0.0024 0.0772 0.5427 0.191 Uiso 0.691(5) 1 calc R U P E 1
C104 C 0.1173(9) -0.1838(14) 0.5493(4) 0.200(7) Uani 0.691(5) 1 d D U P E 1
H10G H 0.1122 -0.2696 0.5444 0.300 Uiso 0.691(5) 1 calc R U P E 1
H10H H 0.1129 -0.1627 0.5866 0.300 Uiso 0.691(5) 1 calc R U P E 1
H10I H 0.1555 -0.1612 0.5416 0.300 Uiso 0.691(5) 1 calc R U P E 1
C105 C 0.0077(6) -0.1431(13) 0.5292(4) 0.143(5) Uani 0.691(5) 1 d D U P E 1
H10J H -0.0169 -0.0805 0.5119 0.214 Uiso 0.691(5) 1 calc R U P E 1
H10K H 0.0076 -0.1390 0.5684 0.214 Uiso 0.691(5) 1 calc R U P E 1
H10L H -0.0067 -0.2207 0.5161 0.214 Uiso 0.691(5) 1 calc R U P E 1
C106 C 0.05136(16) -0.0643(4) 0.35965(13) 0.0552(9) Uani 1 1 d . . . . .
H106 H 0.0264 -0.1335 0.3477 0.066 Uiso 1 1 calc R U . . .
C107 C 0.11105(15) -0.0844(4) 0.33854(13) 0.0522(8) Uani 1 1 d . . . . .
H10M H 0.1369 -0.0181 0.3510 0.063 Uiso 1 1 calc R U . . .
H10N H 0.1283 -0.1587 0.3542 0.063 Uiso 1 1 calc R U . . .
C108 C 0.10559(13) -0.0919(3) 0.27661(12) 0.0436(6) Uani 1 1 d . . . . .
C109 C 0.12754(16) -0.1858(3) 0.25196(14) 0.0533(8) Uani 1 1 d . . . . .
H109 H 0.1461 -0.2458 0.2743 0.064 Uiso 1 1 calc R U . . .
C110 C 0.12456(17) -0.2018(3) 0.19088(14) 0.0499(8) Uani 1 1 d . . . . .
H11A H 0.0955 -0.2627 0.1790 0.060 Uiso 1 1 calc R U . . .
H11B H 0.1619 -0.2311 0.1823 0.060 Uiso 1 1 calc R U . . .
C111 C 0.10934(12) -0.0851(3) 0.15895(12) 0.0383(6) Uani 1 1 d . . . . .
H111 H 0.1436 -0.0322 0.1624 0.046 Uiso 1 1 calc R U . . .
C112 C 0.09131(12) -0.1134(3) 0.09842(12) 0.0366(6) Uani 1 1 d . . . . .
H112 H 0.0566 -0.1648 0.0973 0.044 Uiso 1 1 calc R U . . .
C113 C 0.13339(16) -0.1819(3) 0.06646(14) 0.0501(8) Uani 1 1 d . . . . .
H11C H 0.1346 -0.2672 0.0761 0.060 Uiso 1 1 calc R U . . .
H11D H 0.1724 -0.1487 0.0736 0.060 Uiso 1 1 calc R U . . .
C114 C 0.10781(14) -0.1633(3) 0.00563(13) 0.0442(7) Uani 1 1 d . . . . .
H11E H 0.0925 -0.2389 -0.0103 0.053 Uiso 1 1 calc R U . . .
H11F H 0.1377 -0.1343 -0.0156 0.053 Uiso 1 1 calc R U . . .
C115 C 0.05846(12) -0.0684(3) 0.00527(11) 0.0356(6) Uani 1 1 d . . . . .
H115 H 0.0221 -0.1134 0.0067 0.043 Uiso 1 1 calc R U . . .
C116 C 0.07261(11) -0.0033(3) 0.06152(11) 0.0344(5) Uani 1 1 d . . . . .
C117 C 0.02120(13) 0.0553(3) 0.08566(12) 0.0416(6) Uani 1 1 d . . . . .
H11G H 0.0096 0.1284 0.0652 0.050 Uiso 1 1 calc R U . . .
H11H H -0.0117 0.0001 0.0815 0.050 Uiso 1 1 calc R U . . .
C118 C 0.03636(14) 0.0873(3) 0.14679(12) 0.0443(7) Uani 1 1 d . . . . .
H11I H 0.0018 0.1190 0.1605 0.053 Uiso 1 1 calc R U . . .
H11J H 0.0655 0.1508 0.1502 0.053 Uiso 1 1 calc R U . . .
C119 C 0.05941(12) -0.0202(3) 0.18299(11) 0.0362(6) Uani 1 1 d . . . . .
H119 H 0.0273 -0.0787 0.1812 0.043 Uiso 1 1 calc R U . . .
C120 C 0.07456(12) 0.0128(3) 0.24484(12) 0.0391(6) Uani 1 1 d . . . . .
C121 C 0.01694(14) 0.0372(4) 0.26941(13) 0.0495(8) Uani 1 1 d . . . . .
H12A H -0.0002 0.1113 0.2535 0.059 Uiso 1 1 calc R U . . .
H12B H -0.0100 -0.0283 0.2585 0.059 Uiso 1 1 calc R U . . .
C122 C 0.02344(15) 0.0488(4) 0.33210(13) 0.0552(9) Uani 1 1 d . . . . .
H12C H 0.0473 0.1188 0.3433 0.066 Uiso 1 1 calc R U . . .
H12D H -0.0146 0.0611 0.3439 0.066 Uiso 1 1 calc R U . . .
C123 C 0.11309(16) 0.1259(3) 0.25239(14) 0.0518(8) Uani 1 1 d . . . . .
H12E H 0.1263 0.1372 0.2908 0.078 Uiso 1 1 calc R U . . .
H12F H 0.0910 0.1954 0.2385 0.078 Uiso 1 1 calc R U . . .
H12G H 0.1461 0.1160 0.2326 0.078 Uiso 1 1 calc R U . . .
C124 C 0.12203(14) 0.0878(3) 0.05932(14) 0.0469(7) Uani 1 1 d . . . . .
H12H H 0.1369 0.1121 0.0960 0.070 Uiso 1 1 calc R U . . .
H12I H 0.1075 0.1575 0.0385 0.070 Uiso 1 1 calc R U . . .
H12J H 0.1527 0.0510 0.0420 0.070 Uiso 1 1 calc R U . . .
C125 C 0.05043(14) 0.0074(3) -0.04792(12) 0.0411(6) Uani 1 1 d . . . . .
H125 H 0.0872 0.0498 -0.0507 0.049 Uiso 1 1 calc R U . . .
C126 C 0.03787(15) -0.0749(3) -0.09887(12) 0.0444(7) Uani 1 1 d . . . . .
H12K H 0.0663 -0.1398 -0.0961 0.053 Uiso 1 1 calc R U . . .
H12L H -0.0003 -0.1112 -0.0988 0.053 Uiso 1 1 calc R U . . .
C127 C 0.03965(16) -0.0086(3) -0.15345(13) 0.0484(7) Uani 1 1 d . . . . .
H12M H 0.0082 0.0501 -0.1580 0.058 Uiso 1 1 calc R U . . .
H12N H 0.0761 0.0357 -0.1516 0.058 Uiso 1 1 calc R U . . .
C128 C 0.03434(19) -0.0892(4) -0.20327(14) 0.0569(9) Uani 1 1 d . . . . .
H12O H -0.0034 -0.1288 -0.2069 0.068 Uiso 1 1 calc R U . . .
H12P H 0.0640 -0.1517 -0.1977 0.068 Uiso 1 1 calc R U . . .
C129 C 0.04089(18) -0.0210(4) -0.25717(14) 0.0589(9) Uani 1 1 d . . . . .
H129 H 0.0775 0.0245 -0.2512 0.071 Uiso 1 1 calc R U . . .
C130 C 0.0029(2) 0.1023(4) -0.04804(15) 0.0657(11) Uani 1 1 d . . . . .
H13A H -0.0331 0.0637 -0.0425 0.099 Uiso 1 1 calc R U . . .
H13B H -0.0019 0.1438 -0.0828 0.099 Uiso 1 1 calc R U . . .
H13C H 0.0135 0.1594 -0.0190 0.099 Uiso 1 1 calc R U . . .
C131 C -0.00710(19) 0.0685(4) -0.27198(17) 0.0666(10) Uani 1 1 d . . . . .
H13D H -0.0441 0.0286 -0.2727 0.100 Uiso 1 1 calc R U . . .
H13E H -0.0037 0.1021 -0.3076 0.100 Uiso 1 1 calc R U . . .
H13F H -0.0043 0.1322 -0.2451 0.100 Uiso 1 1 calc R U . . .
C132 C 0.0456(4) -0.1072(6) -0.3031(2) 0.112(2) Uani 1 1 d . . . . .
H13G H 0.0801 -0.1554 -0.2949 0.168 Uiso 1 1 calc R U . . .
H13H H 0.0476 -0.0628 -0.3365 0.168 Uiso 1 1 calc R U . . .
H13I H 0.0120 -0.1591 -0.3076 0.168 Uiso 1 1 calc R U . . .
C200 C 0.0983(7) -0.0286(13) 0.5098(5) 0.0593(14) Uani 0.309(5) 1 d D . P E 2
C201 C 0.0497(9) -0.1155(19) 0.5102(8) 0.081(3) Uani 0.309(5) 1 d D . P E 2
C202 C 0.1564(9) -0.101(3) 0.5169(11) 0.173(6) Uani 0.309(5) 1 d D . P E 2
H20A H 0.1486 -0.1841 0.5254 0.260 Uiso 0.309(5) 1 calc R U P E 2
H20B H 0.1825 -0.0667 0.5464 0.260 Uiso 0.309(5) 1 calc R U P E 2
H20C H 0.1739 -0.0977 0.4834 0.260 Uiso 0.309(5) 1 calc R U P E 2
C203 C 0.1017(17) 0.0828(18) 0.5456(7) 0.127(4) Uani 0.309(5) 1 d D . P E 2
H20D H 0.1380 0.1236 0.5433 0.191 Uiso 0.309(5) 1 calc R U P E 2
H20E H 0.0995 0.0596 0.5831 0.191 Uiso 0.309(5) 1 calc R U P E 2
H20F H 0.0700 0.1360 0.5332 0.191 Uiso 0.309(5) 1 calc R U P E 2
C204 C 0.0039(19) -0.013(3) 0.5214(8) 0.200(7) Uani 0.309(5) 1 d D . P E 2
H20G H 0.0180 0.0301 0.5543 0.300 Uiso 0.309(5) 1 calc R U P E 2
H20H H -0.0328 -0.0502 0.5257 0.300 Uiso 0.309(5) 1 calc R U P E 2
H20I H -0.0011 0.0420 0.4909 0.300 Uiso 0.309(5) 1 calc R U P E 2
C205 C 0.0616(13) -0.219(2) 0.5490(8) 0.143(5) Uani 0.309(5) 1 d D . P E 2
H20J H 0.0304 -0.2770 0.5427 0.214 Uiso 0.309(5) 1 calc R U P E 2
H20K H 0.0643 -0.1902 0.5862 0.214 Uiso 0.309(5) 1 calc R U P E 2
H20L H 0.0976 -0.2572 0.5431 0.214 Uiso 0.309(5) 1 calc R U P E 2
B4 B 0.05884(18) -0.0607(4) 0.42483(15) 0.0532(9) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
B1 O1 C1 107.1(3) . . ?
B1 O2 C2 106.9(3) . . ?
O1 C1 C3 108.6(3) . . ?
O1 C1 C2 102.8(3) . . ?
C3 C1 C2 116.2(4) . . ?
O1 C1 C4 107.4(3) . . ?
C3 C1 C4 108.9(4) . . ?
C2 C1 C4 112.3(4) . . ?
O2 C2 C6 109.1(4) . . ?
O2 C2 C1 102.6(3) . . ?
C6 C2 C1 118.6(5) . . ?
O2 C2 C5 105.8(4) . . ?
C6 C2 C5 108.4(5) . . ?
C1 C2 C5 111.5(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C23 C7 C8 109.0(2) . . ?
C23 C7 B1 115.2(3) . . ?
C8 C7 B1 106.6(2) . . ?
C23 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
B1 C7 H7 108.6 . . ?
C9 C8 C7 113.5(2) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 C21 123.3(2) . . ?
C8 C9 C21 116.4(2) . . ?
C9 C10 C11 125.0(3) . . ?
C9 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C12 112.5(2) . . ?
C10 C11 H11K 109.1 . . ?
C12 C11 H11K 109.1 . . ?
C10 C11 H11L 109.1 . . ?
C12 C11 H11L 109.1 . . ?
H11K C11 H11L 107.8 . . ?
C13 C12 C11 110.5(2) . . ?
C13 C12 C20 109.8(2) . . ?
C11 C12 C20 110.3(2) . . ?
C13 C12 H12 108.7 . . ?
C11 C12 H12 108.7 . . ?
C20 C12 H12 108.7 . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C17 104.2(2) . . ?
C12 C13 C17 114.4(2) . . ?
C14 C13 H13 106.2 . . ?
C12 C13 H13 106.2 . . ?
C17 C13 H13 106.2 . . ?
C13 C14 C15 103.7(2) . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C14 C15 C16 107.4(2) . . ?
C14 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C26 C16 C15 111.9(2) . . ?
C26 C16 C17 119.3(2) . . ?
C15 C16 C17 103.6(2) . . ?
C26 C16 H16 107.1 . . ?
C15 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C18 C17 C25 110.9(2) . . ?
C18 C17 C13 106.2(2) . . ?
C25 C17 C13 111.8(2) . . ?
C18 C17 C16 116.6(2) . . ?
C25 C17 C16 110.5(2) . . ?
C13 C17 C16 100.3(2) . . ?
C17 C18 C19 112.2(2) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 114.0(3) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C12 C20 C19 111.5(2) . . ?
C12 C20 C21 112.4(2) . . ?
C19 C20 C21 112.6(2) . . ?
C12 C20 H20 106.6 . . ?
C19 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C9 C21 C24 108.0(2) . . ?
C9 C21 C22 108.7(2) . . ?
C24 C21 C22 109.5(3) . . ?
C9 C21 C20 110.2(2) . . ?
C24 C21 C20 111.7(2) . . ?
C22 C21 C20 108.7(2) . . ?
C23 C22 C21 114.7(2) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C7 C23 C22 111.2(3) . . ?
C7 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C7 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C16 113.1(2) . . ?
C31 C26 C27 110.5(3) . . ?
C16 C26 C27 109.8(3) . . ?
C31 C26 H26 107.7 . . ?
C16 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C28 C27 C26 115.2(3) . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 113.3(3) . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 115.5(3) . . ?
C30 C29 H29A 108.4 . . ?
C28 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C32 C30 C29 113.0(3) . . ?
C32 C30 C33 111.5(4) . . ?
C29 C30 C33 109.2(4) . . ?
C32 C30 H30 107.6 . . ?
C29 C30 H30 107.6 . . ?
C33 C30 H30 107.6 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 B1 O2 113.0(3) . . ?
O1 B1 C7 124.0(3) . . ?
O2 B1 C7 122.8(3) . . ?
B2 O3A C34A 113.8(15) . . ?
B2 O3B C34B 108.5(4) . . ?
B2 O4A C35A 107.4(18) . . ?
B2 O4B C35B 111.4(5) . . ?
O3A C34A C35A 100.8(16) . . ?
O3A C34A C36A 112.4(19) . . ?
C35A C34A C36A 129.1(19) . . ?
O3A C34A C37A 111.4(17) . . ?
C35A C34A C37A 98(2) . . ?
C36A C34A C37A 104(2) . . ?
O3B C34B C36B 107.9(6) . . ?
O3B C34B C35B 102.4(4) . . ?
C36B C34B C35B 115.5(6) . . ?
O3B C34B C37B 108.6(6) . . ?
C36B C34B C37B 114.3(7) . . ?
C35B C34B C37B 107.3(7) . . ?
O4A C35A C34A 109.5(18) . . ?
O4A C35A C39A 113(2) . . ?
C34A C35A C39A 129(2) . . ?
O4A C35A C38A 104.3(19) . . ?
C34A C35A C38A 97(2) . . ?
C39A C35A C38A 98(2) . . ?
O4B C35B C39B 105.9(8) . . ?
O4B C35B C34B 99.5(4) . . ?
C39B C35B C34B 120.8(8) . . ?
O4B C35B C38B 105.1(7) . . ?
C39B C35B C38B 110.3(8) . . ?
C34B C35B C38B 113.1(7) . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34A C37A H37A 109.5 . . ?
C34A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C34A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C34B C37B H37D 109.5 . . ?
C34B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35A C38A H38A 109.5 . . ?
C35A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C35A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35B C38B H38D 109.5 . . ?
C35B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C35B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C35A C39A H39A 109.5 . . ?
C35A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C35A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C35B C39B H39D 109.5 . . ?
C35B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C35B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C56 C40 C41 108.4(2) . . ?
C56 C40 B2 110.3(3) . . ?
C41 C40 B2 116.2(3) . . ?
C56 C40 H40 107.2 . . ?
C41 C40 H40 107.2 . . ?
B2 C40 H40 107.2 . . ?
C42 C41 C40 110.9(2) . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 C54 122.7(3) . . ?
C41 C42 C54 117.0(2) . . ?
C42 C43 C44 125.5(3) . . ?
C42 C43 H43 117.3 . . ?
C44 C43 H43 117.3 . . ?
C43 C44 C45 112.6(2) . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C53 C45 C44 110.3(2) . . ?
C53 C45 C46 108.8(2) . . ?
C44 C45 C46 109.6(2) . . ?
C53 C45 H45 109.4 . . ?
C44 C45 H45 109.4 . . ?
C46 C45 H45 109.4 . . ?
C47 C46 C45 118.3(2) . . ?
C47 C46 C50 104.2(2) . . ?
C45 C46 C50 115.4(2) . . ?
C47 C46 H46 106.0 . . ?
C45 C46 H46 106.0 . . ?
C50 C46 H46 106.0 . . ?
C46 C47 C48 103.7(2) . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
C48 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C47 C48 C49 106.7(2) . . ?
C47 C48 H48A 110.4 . . ?
C49 C48 H48A 110.4 . . ?
C47 C48 H48B 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C59 C49 C48 112.0(2) . . ?
C59 C49 C50 119.5(2) . . ?
C48 C49 C50 103.8(2) . . ?
C59 C49 H49 107.0 . . ?
C48 C49 H49 107.0 . . ?
C50 C49 H49 107.0 . . ?
C51 C50 C58 111.3(2) . . ?
C51 C50 C46 106.5(2) . . ?
C58 C50 C46 112.7(2) . . ?
C51 C50 C49 116.7(2) . . ?
C58 C50 C49 110.0(2) . . ?
C46 C50 C49 99.2(2) . . ?
C50 C51 C52 111.0(2) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 113.6(2) . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C45 C53 C52 111.3(2) . . ?
C45 C53 C54 112.9(2) . . ?
C52 C53 C54 113.5(2) . . ?
C45 C53 H53 106.2 . . ?
C52 C53 H53 106.2 . . ?
C54 C53 H53 106.2 . . ?
C42 C54 C57 108.3(3) . . ?
C42 C54 C55 109.2(2) . . ?
C57 C54 C55 109.6(3) . . ?
C42 C54 C53 110.3(2) . . ?
C57 C54 C53 111.6(2) . . ?
C55 C54 C53 107.8(2) . . ?
C56 C55 C54 115.1(3) . . ?
C56 C55 H55A 108.5 . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 C40 110.5(3) . . ?
C55 C56 H56A 109.5 . . ?
C40 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C40 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 H58A 109.5 . . ?
C50 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C50 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C59 C60 110.1(2) . . ?
C64 C59 C49 112.5(2) . . ?
C60 C59 C49 110.6(2) . . ?
C64 C59 H59 107.9 . . ?
C60 C59 H59 107.9 . . ?
C49 C59 H59 107.9 . . ?
C61 C60 C59 114.4(3) . . ?
C61 C60 H60A 108.7 . . ?
C59 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C62 C61 C60 113.3(3) . . ?
C62 C61 H61A 108.9 . . ?
C60 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C60 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 117.1(3) . . ?
C63 C62 H62A 108.0 . . ?
C61 C62 H62A 108.0 . . ?
C63 C62 H62B 108.0 . . ?
C61 C62 H62B 108.0 . . ?
H62A C62 H62B 107.3 . . ?
C65B C63 C62 124.9(6) . . ?
C65A C63 C62 123.8(6) . . ?
C65B C63 C66B 117(3) . . ?
C62 C63 C66B 115(3) . . ?
C65A C63 C66A 118(2) . . ?
C62 C63 C66A 110(2) . . ?
C65A C63 H63 99.6 . . ?
C62 C63 H63 99.6 . . ?
C66A C63 H63 99.6 . . ?
C65B C63 H63A 95.6 . . ?
C62 C63 H63A 95.6 . . ?
C66B C63 H63A 95.6 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65A H65A 109.5 . . ?
C63 C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63 C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C63 C65B H65D 109.5 . . ?
C63 C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63 C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C63 C66A H66A 109.5 . . ?
C63 C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C63 C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C63 C66B H66D 109.5 . . ?
C63 C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C63 C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
O4B B2 O3B 112.9(4) . . ?
O3A B2 O4A 108.4(10) . . ?
O4B B2 C40 121.6(4) . . ?
O3B B2 C40 125.4(3) . . ?
O3A B2 C40 125.6(7) . . ?
O4A B2 C40 125.9(8) . . ?
B3 O5A C67A 105.9(5) . . ?
B3 O5B C67B 107.8(6) . . ?
B3 O6A C68A 105.7(5) . . ?
B3 O6B C68B 109.1(7) . . ?
O5A C67A C70A 109.3(6) . . ?
O5A C67A C69A 105.4(7) . . ?
C70A C67A C69A 108.6(8) . . ?
O5A C67A C68A 102.6(6) . . ?
C70A C67A C68A 116.6(8) . . ?
C69A C67A C68A 113.5(7) . . ?
O5B C67B C68B 102.8(8) . . ?
O5B C67B C70B 104.9(9) . . ?
C68B C67B C70B 118.7(11) . . ?
O5B C67B C69B 106.7(8) . . ?
C68B C67B C69B 116.3(10) . . ?
C70B C67B C69B 106.3(10) . . ?
O6A C68A C71A 108.1(7) . . ?
O6A C68A C72A 109.2(7) . . ?
C71A C68A C72A 109.7(7) . . ?
O6A C68A C67A 101.6(6) . . ?
C71A C68A C67A 113.3(8) . . ?
C72A C68A C67A 114.4(7) . . ?
O6B C68B C67B 102.6(8) . . ?
O6B C68B C71B 107.3(10) . . ?
C67B C68B C71B 114.6(10) . . ?
O6B C68B C72B 107.2(9) . . ?
C67B C68B C72B 115.4(11) . . ?
C71B C68B C72B 109.1(10) . . ?
C67A C69A H69A 109.5 . . ?
C67A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C67A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C67A C70A H70A 109.5 . . ?
C67A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C67A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C67B C70B H70D 109.5 . . ?
C67B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C67B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C68A C71A H71A 109.5 . . ?
C68A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C68A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C68B C71B H71D 109.5 . . ?
C68B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C68B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C68A C72A H72A 109.5 . . ?
C68A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C68A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C68B C72B H72D 109.5 . . ?
C68B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C68B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C89 C73 C74 108.6(3) . . ?
C89 C73 B3 112.8(3) . . ?
C74 C73 B3 112.5(3) . . ?
C89 C73 H73 107.6 . . ?
C74 C73 H73 107.6 . . ?
B3 C73 H73 107.6 . . ?
C75 C74 C73 112.4(3) . . ?
C75 C74 H74A 109.1 . . ?
C73 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
C73 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C76 C75 C74 120.2(3) . . ?
C76 C75 C87 122.7(3) . . ?
C74 C75 C87 117.0(2) . . ?
C75 C76 C77 124.9(3) . . ?
C75 C76 H76 117.5 . . ?
C77 C76 H76 117.5 . . ?
C76 C77 C78 112.7(2) . . ?
C76 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C79 C78 C77 110.5(2) . . ?
C79 C78 C86 110.0(2) . . ?
C77 C78 C86 109.9(2) . . ?
C79 C78 H78 108.8 . . ?
C77 C78 H78 108.8 . . ?
C86 C78 H78 108.8 . . ?
C78 C79 C80 117.7(2) . . ?
C78 C79 C83 115.6(2) . . ?
C80 C79 C83 104.1(2) . . ?
C78 C79 H79 106.2 . . ?
C80 C79 H79 106.2 . . ?
C83 C79 H79 106.2 . . ?
C79 C80 C81 103.6(2) . . ?
C79 C80 H80A 111.0 . . ?
C81 C80 H80A 111.0 . . ?
C79 C80 H80B 111.0 . . ?
C81 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?
C80 C81 C82 106.7(2) . . ?
C80 C81 H81A 110.4 . . ?
C82 C81 H81A 110.4 . . ?
C80 C81 H81B 110.4 . . ?
C82 C81 H81B 110.4 . . ?
H81A C81 H81B 108.6 . . ?
C92 C82 C83 120.2(3) . . ?
C92 C82 C81 111.3(2) . . ?
C83 C82 C81 103.9(2) . . ?
C92 C82 H82 106.9 . . ?
C83 C82 H82 106.9 . . ?
C81 C82 H82 106.9 . . ?
C84 C83 C79 106.2(2) . . ?
C84 C83 C91 110.5(2) . . ?
C79 C83 C91 112.6(2) . . ?
C84 C83 C82 117.0(2) . . ?
C79 C83 C82 100.1(2) . . ?
C91 C83 C82 110.2(2) . . ?
C83 C84 C85 111.6(2) . . ?
C83 C84 H84A 109.3 . . ?
C85 C84 H84A 109.3 . . ?
C83 C84 H84B 109.3 . . ?
C85 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
C86 C85 C84 114.5(2) . . ?
C86 C85 H85A 108.6 . . ?
C84 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C84 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 C78 111.3(2) . . ?
C85 C86 C87 113.6(2) . . ?
C78 C86 C87 112.1(2) . . ?
C85 C86 H86 106.4 . . ?
C78 C86 H86 106.4 . . ?
C87 C86 H86 106.4 . . ?
C75 C87 C90 108.3(2) . . ?
C75 C87 C88 108.4(2) . . ?
C90 C87 C88 109.1(2) . . ?
C75 C87 C86 110.5(2) . . ?
C90 C87 C86 111.2(2) . . ?
C88 C87 C86 109.3(2) . . ?
C89 C88 C87 114.6(2) . . ?
C89 C88 H88A 108.6 . . ?
C87 C88 H88A 108.6 . . ?
C89 C88 H88B 108.6 . . ?
C87 C88 H88B 108.6 . . ?
H88A C88 H88B 107.6 . . ?
C88 C89 C73 111.3(2) . . ?
C88 C89 H89A 109.4 . . ?
C73 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C73 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C83 C91 H91A 109.5 . . ?
C83 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C83 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C94 110.6(3) . . ?
C93 C92 C82 113.3(3) . . ?
C94 C92 C82 109.8(3) . . ?
C93 C92 H92 107.6 . . ?
C94 C92 H92 107.6 . . ?
C82 C92 H92 107.6 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C92 115.8(3) . . ?
C95 C94 H94A 108.3 . . ?
C92 C94 H94A 108.3 . . ?
C95 C94 H94B 108.3 . . ?
C92 C94 H94B 108.3 . . ?
H94A C94 H94B 107.4 . . ?
C96 C95 C94 112.8(3) . . ?
C96 C95 H95A 109.0 . . ?
C94 C95 H95A 109.0 . . ?
C96 C95 H95B 109.0 . . ?
C94 C95 H95B 109.0 . . ?
H95A C95 H95B 107.8 . . ?
C95 C96 C97B 111.2(12) . . ?
C95 C96 C97A 116.6(8) . . ?
C95 C96 H96A 108.1 . . ?
C97A C96 H96A 108.1 . . ?
C95 C96 H96B 108.1 . . ?
C97A C96 H96B 108.1 . . ?
H96A C96 H96B 107.3 . . ?
C95 C96 H96C 109.4 . . ?
C97B C96 H96C 109.4 . . ?
C95 C96 H96D 109.4 . . ?
C97B C96 H96D 109.4 . . ?
H96C C96 H96D 108.0 . . ?
C99A C97A C98A 124.8(18) . . ?
C99A C97A C96 116.8(15) . . ?
C98A C97A C96 106.1(7) . . ?
C99A C97A H97A 101.8 . . ?
C98A C97A H97A 101.8 . . ?
C96 C97A H97A 101.8 . . ?
C99B C97B C98B 103(3) . . ?
C99B C97B C96 107(3) . . ?
C98B C97B C96 112(2) . . ?
C99B C97B H97B 111.3 . . ?
C98B C97B H97B 111.3 . . ?
C96 C97B H97B 111.3 . . ?
C97A C98A H98A 109.5 . . ?
C97A C98A H98B 109.5 . . ?
H98A C98A H98B 109.5 . . ?
C97A C98A H98C 109.5 . . ?
H98A C98A H98C 109.5 . . ?
H98B C98A H98C 109.5 . . ?
C97B C98B H98D 109.5 . . ?
C97B C98B H98E 109.5 . . ?
H98D C98B H98E 109.5 . . ?
C97B C98B H98F 109.5 . . ?
H98D C98B H98F 109.5 . . ?
H98E C98B H98F 109.5 . . ?
C97A C99A H99A 109.5 . . ?
C97A C99A H99B 109.5 . . ?
H99A C99A H99B 109.5 . . ?
C97A C99A H99C 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
C97B C99B H99D 109.5 . . ?
C97B C99B H99E 109.5 . . ?
H99D C99B H99E 109.5 . . ?
C97B C99B H99F 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
O5A B3 O6A 115.9(4) . . ?
O6B B3 O5B 108.5(5) . . ?
O5A B3 C73 124.6(3) . . ?
O6A B3 C73 119.5(4) . . ?
O6B B3 C73 129.0(4) . . ?
O5B B3 C73 122.3(4) . . ?
B4 O7A C100 105.6(4) . . ?
B4 O7B C200 103.4(11) . . ?
B4 O8A C101 108.5(6) . . ?
B4 O8B C201 106.4(17) . . ?
O7A C100 C103 109.3(5) . . ?
O7A C100 C101 105.1(5) . . ?
C103 C100 C101 123.6(7) . . ?
O7A C100 C102 105.4(6) . . ?
C103 C100 C102 104.8(9) . . ?
C101 C100 C102 107.2(10) . . ?
C104 C101 O8A 116.2(8) . . ?
C104 C101 C100 121.0(10) . . ?
O8A C101 C100 104.7(6) . . ?
C104 C101 C105 113.4(11) . . ?
O8A C101 C105 102.1(7) . . ?
C100 C101 C105 96.1(7) . . ?
C100 C102 H10A 109.5 . . ?
C100 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C100 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C100 C103 H10D 109.5 . . ?
C100 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C100 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C101 C105 H10J 109.5 . . ?
C101 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C101 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C122 C106 C107 108.4(3) . . ?
C122 C106 B4 114.3(3) . . ?
C107 C106 B4 110.5(3) . . ?
C122 C106 H106 107.8 . . ?
C107 C106 H106 107.8 . . ?
B4 C106 H106 107.8 . . ?
C108 C107 C106 112.1(3) . . ?
C108 C107 H10M 109.2 . . ?
C106 C107 H10M 109.2 . . ?
C108 C107 H10N 109.2 . . ?
C106 C107 H10N 109.2 . . ?
H10M C107 H10N 107.9 . . ?
C109 C108 C107 120.7(3) . . ?
C109 C108 C120 122.8(3) . . ?
C107 C108 C120 116.5(3) . . ?
C108 C109 C110 124.9(3) . . ?
C108 C109 H109 117.6 . . ?
C110 C109 H109 117.6 . . ?
C109 C110 C111 113.0(3) . . ?
C109 C110 H11A 109.0 . . ?
C111 C110 H11A 109.0 . . ?
C109 C110 H11B 109.0 . . ?
C111 C110 H11B 109.0 . . ?
H11A C110 H11B 107.8 . . ?
C112 C111 C110 110.1(3) . . ?
C112 C111 C119 109.9(2) . . ?
C110 C111 C119 109.5(2) . . ?
C112 C111 H111 109.1 . . ?
C110 C111 H111 109.1 . . ?
C119 C111 H111 109.1 . . ?
C111 C112 C113 119.2(2) . . ?
C111 C112 C116 115.5(2) . . ?
C113 C112 C116 103.9(2) . . ?
C111 C112 H112 105.7 . . ?
C113 C112 H112 105.7 . . ?
C116 C112 H112 105.7 . . ?
C112 C113 C114 103.7(2) . . ?
C112 C113 H11C 111.0 . . ?
C114 C113 H11C 111.0 . . ?
C112 C113 H11D 111.0 . . ?
C114 C113 H11D 111.0 . . ?
H11C C113 H11D 109.0 . . ?
C113 C114 C115 106.8(2) . . ?
C113 C114 H11E 110.4 . . ?
C115 C114 H11E 110.4 . . ?
C113 C114 H11F 110.4 . . ?
C115 C114 H11F 110.4 . . ?
H11E C114 H11F 108.6 . . ?
C125 C115 C114 112.5(2) . . ?
C125 C115 C116 119.3(2) . . ?
C114 C115 C116 103.6(2) . . ?
C125 C115 H115 106.9 . . ?
C114 C115 H115 106.9 . . ?
C116 C115 H115 106.9 . . ?
C124 C116 C117 110.8(3) . . ?
C124 C116 C112 112.5(2) . . ?
C117 C116 C112 106.3(2) . . ?
C124 C116 C115 110.5(2) . . ?
C117 C116 C115 116.7(2) . . ?
C112 C116 C115 99.6(2) . . ?
C118 C117 C116 112.2(2) . . ?
C118 C117 H11G 109.2 . . ?
C116 C117 H11G 109.2 . . ?
C118 C117 H11H 109.2 . . ?
C116 C117 H11H 109.2 . . ?
H11G C117 H11H 107.9 . . ?
C117 C118 C119 113.9(3) . . ?
C117 C118 H11I 108.8 . . ?
C119 C118 H11I 108.8 . . ?
C117 C118 H11J 108.8 . . ?
C119 C118 H11J 108.8 . . ?
H11I C118 H11J 107.7 . . ?
C118 C119 C111 111.2(2) . . ?
C118 C119 C120 113.6(2) . . ?
C111 C119 C120 113.2(2) . . ?
C118 C119 H119 106.0 . . ?
C111 C119 H119 106.0 . . ?
C120 C119 H119 106.0 . . ?
C108 C120 C123 109.1(2) . . ?
C108 C120 C121 107.8(2) . . ?
C123 C120 C121 109.1(3) . . ?
C108 C120 C119 110.7(3) . . ?
C123 C120 C119 111.5(2) . . ?
C121 C120 C119 108.5(2) . . ?
C122 C121 C120 115.0(2) . . ?
C122 C121 H12A 108.5 . . ?
C120 C121 H12A 108.5 . . ?
C122 C121 H12B 108.5 . . ?
C120 C121 H12B 108.5 . . ?
H12A C121 H12B 107.5 . . ?
C106 C122 C121 111.0(3) . . ?
C106 C122 H12C 109.4 . . ?
C121 C122 H12C 109.4 . . ?
C106 C122 H12D 109.4 . . ?
C121 C122 H12D 109.4 . . ?
H12C C122 H12D 108.0 . . ?
C120 C123 H12E 109.5 . . ?
C120 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C116 C124 H12H 109.5 . . ?
C116 C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C116 C124 H12J 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C130 C125 C115 112.8(3) . . ?
C130 C125 C126 110.0(3) . . ?
C115 C125 C126 110.8(3) . . ?
C130 C125 H125 107.7 . . ?
C115 C125 H125 107.7 . . ?
C126 C125 H125 107.7 . . ?
C127 C126 C125 113.7(3) . . ?
C127 C126 H12K 108.8 . . ?
C125 C126 H12K 108.8 . . ?
C127 C126 H12L 108.8 . . ?
C125 C126 H12L 108.8 . . ?
H12K C126 H12L 107.7 . . ?
C128 C127 C126 114.7(3) . . ?
C128 C127 H12M 108.6 . . ?
C126 C127 H12M 108.6 . . ?
C128 C127 H12N 108.6 . . ?
C126 C127 H12N 108.6 . . ?
H12M C127 H12N 107.6 . . ?
C127 C128 C129 113.5(3) . . ?
C127 C128 H12O 108.9 . . ?
C129 C128 H12O 108.9 . . ?
C127 C128 H12P 108.9 . . ?
C129 C128 H12P 108.9 . . ?
H12O C128 H12P 107.7 . . ?
C132 C129 C131 111.2(4) . . ?
C132 C129 C128 111.0(4) . . ?
C131 C129 C128 112.4(3) . . ?
C132 C129 H129 107.3 . . ?
C131 C129 H129 107.3 . . ?
C128 C129 H129 107.3 . . ?
C125 C130 H13A 109.5 . . ?
C125 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C125 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C201 C200 C203 120.8(19) . . ?
C201 C200 O7B 96.4(12) . . ?
C203 C200 O7B 100.4(12) . . ?
C201 C200 C202 108.2(16) . . ?
C203 C200 C202 111.9(17) . . ?
O7B C200 C202 118.9(14) . . ?
O8B C201 C200 99.0(17) . . ?
O8B C201 C205 111.0(17) . . ?
C200 C201 C205 114.9(17) . . ?
O8B C201 C204 114.5(16) . . ?
C200 C201 C204 94(2) . . ?
C205 C201 C204 120(2) . . ?
C200 C202 H20A 109.5 . . ?
C200 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C200 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C200 C203 H20D 109.5 . . ?
C200 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
C200 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C201 C204 H20G 109.5 . . ?
C201 C204 H20H 109.5 . . ?
H20G C204 H20H 109.5 . . ?
C201 C204 H20I 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C201 C205 H20J 109.5 . . ?
C201 C205 H20K 109.5 . . ?
H20J C205 H20K 109.5 . . ?
C201 C205 H20L 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
O7B B4 O8B 113.7(11) . . ?
O8A B4 O7A 113.2(5) . . ?
O7B B4 C106 124.8(7) . . ?
O8B B4 C106 121.5(9) . . ?
O8A B4 C106 123.2(5) . . ?
O7A B4 C106 123.6(4) . . ?
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
O1 B1 1.355(5) . ?
O1 C1 1.461(4) . ?
O2 B1 1.360(5) . ?
O2 C2 1.453(4) . ?
C1 C3 1.509(6) . ?
C1 C2 1.526(6) . ?
C1 C4 1.534(6) . ?
C2 C6 1.484(7) . ?
C2 C5 1.552(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C23 1.531(5) . ?
C7 C8 1.545(4) . ?
C7 B1 1.573(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.511(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.326(4) . ?
C9 C21 1.524(4) . ?
C10 C11 1.501(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.526(4) . ?
C11 H11K 0.9700 . ?
C11 H11L 0.9700 . ?
C12 C13 1.521(3) . ?
C12 C20 1.536(4) . ?
C12 H12 0.9800 . ?
C13 C14 1.516(4) . ?
C13 C17 1.547(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.540(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.552(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C26 1.540(4) . ?
C16 C17 1.558(3) . ?
C16 H16 0.9800 . ?
C17 C18 1.530(4) . ?
C17 C25 1.533(4) . ?
C18 C19 1.544(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.543(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.560(3) . ?
C20 H20 0.9800 . ?
C21 C24 1.539(4) . ?
C21 C22 1.543(4) . ?
C22 C23 1.537(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.518(4) . ?
C26 C27 1.542(4) . ?
C26 H26 0.9800 . ?
C27 C28 1.518(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.525(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.521(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C32 1.501(7) . ?
C30 C33 1.534(6) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O3A B2 1.334(16) . ?
O3A C34A 1.430(18) . ?
O3B B2 1.298(6) . ?
O3B C34B 1.474(6) . ?
O4A B2 1.39(2) . ?
O4A C35A 1.41(2) . ?
O4B B2 1.291(6) . ?
O4B C35B 1.448(7) . ?
C34A C35A 1.47(2) . ?
C34A C36A 1.48(2) . ?
C34A C37A 1.60(2) . ?
C34B C36B 1.474(9) . ?
C34B C35B 1.535(8) . ?
C34B C37B 1.541(9) . ?
C35A C39A 1.49(2) . ?
C35A C38A 1.65(2) . ?
C35B C39B 1.481(11) . ?
C35B C38B 1.555(9) . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40 C56 1.535(5) . ?
C40 C41 1.540(5) . ?
C40 B2 1.573(4) . ?
C40 H40 0.9800 . ?
C41 C42 1.514(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.324(4) . ?
C42 C54 1.530(4) . ?
C43 C44 1.501(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.532(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C53 1.531(4) . ?
C45 C46 1.533(4) . ?
C45 H45 0.9800 . ?
C46 C47 1.516(4) . ?
C46 C50 1.542(4) . ?
C46 H46 0.9800 . ?
C47 C48 1.538(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.554(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C59 1.538(4) . ?
C49 C50 1.557(3) . ?
C49 H49 0.9800 . ?
C50 C51 1.532(4) . ?
C50 C58 1.535(4) . ?
C51 C52 1.543(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.532(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.558(3) . ?
C53 H53 0.9800 . ?
C54 C57 1.535(4) . ?
C54 C55 1.547(4) . ?
C55 C56 1.530(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C64 1.528(4) . ?
C59 C60 1.537(4) . ?
C59 H59 0.9800 . ?
C60 C61 1.527(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.522(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.484(5) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C65B 1.370(15) . ?
C63 C65A 1.400(10) . ?
C63 C66B 1.53(2) . ?
C63 C66A 1.527(18) . ?
C63 H63 0.9800 . ?
C63 H63A 0.9800 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65A H65A 0.9600 . ?
C65A H65B 0.9600 . ?
C65A H65C 0.9600 . ?
C65B H65D 0.9600 . ?
C65B H65E 0.9600 . ?
C65B H65F 0.9600 . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C66B H66D 0.9600 . ?
C66B H66E 0.9600 . ?
C66B H66F 0.9600 . ?
O5A B3 1.314(6) . ?
O5A C67A 1.451(8) . ?
O5B B3 1.395(7) . ?
O5B C67B 1.481(12) . ?
O6A B3 1.352(6) . ?
O6A C68A 1.442(8) . ?
O6B B3 1.389(8) . ?
O6B C68B 1.464(12) . ?
C67A C70A 1.509(10) . ?
C67A C69A 1.518(10) . ?
C67A C68A 1.544(12) . ?
C67B C68B 1.489(15) . ?
C67B C70B 1.527(16) . ?
C67B C69B 1.545(13) . ?
C68A C71A 1.499(11) . ?
C68A C72A 1.524(11) . ?
C68B C71B 1.518(16) . ?
C68B C72B 1.526(14) . ?
C69A H69A 0.9600 . ?
C69A H69B 0.9600 . ?
C69A H69C 0.9600 . ?
C69B H69D 0.9600 . ?
C69B H69E 0.9600 . ?
C69B H69F 0.9600 . ?
C70A H70A 0.9600 . ?
C70A H70B 0.9600 . ?
C70A H70C 0.9600 . ?
C70B H70D 0.9600 . ?
C70B H70E 0.9600 . ?
C70B H70F 0.9600 . ?
C71A H71A 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71C 0.9600 . ?
C71B H71D 0.9600 . ?
C71B H71E 0.9600 . ?
C71B H71F 0.9600 . ?
C72A H72A 0.9600 . ?
C72A H72B 0.9600 . ?
C72A H72C 0.9600 . ?
C72B H72D 0.9600 . ?
C72B H72E 0.9600 . ?
C72B H72F 0.9600 . ?
C73 C89 1.538(5) . ?
C73 C74 1.538(5) . ?
C73 B3 1.572(5) . ?
C73 H73 0.9800 . ?
C74 C75 1.508(4) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.338(4) . ?
C75 C87 1.532(4) . ?
C76 C77 1.494(4) . ?
C76 H76 0.9300 . ?
C77 C78 1.529(4) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.519(4) . ?
C78 C86 1.541(4) . ?
C78 H78 0.9800 . ?
C79 C80 1.527(4) . ?
C79 C83 1.535(4) . ?
C79 H79 0.9800 . ?
C80 C81 1.542(5) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.555(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C92 1.548(4) . ?
C82 C83 1.551(4) . ?
C82 H82 0.9800 . ?
C83 C84 1.535(4) . ?
C83 C91 1.545(4) . ?
C84 C85 1.541(4) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.537(4) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.556(4) . ?
C86 H86 0.9800 . ?
C87 C90 1.542(4) . ?
C87 C88 1.546(4) . ?
C88 C89 1.535(4) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.511(5) . ?
C92 C94 1.534(4) . ?
C92 H92 0.9800 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 C95 1.527(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.508(6) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97B 1.54(2) . ?
C96 C97A 1.548(12) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C96 H96D 0.9700 . ?
C97A C99A 1.433(14) . ?
C97A C98A 1.464(13) . ?
C97A H97A 0.9800 . ?
C97B C99B 1.52(2) . ?
C97B C98B 1.54(2) . ?
C97B H97B 0.9800 . ?
C98A H98A 0.9600 . ?
C98A H98B 0.9600 . ?
C98A H98C 0.9600 . ?
C98B H98D 0.9600 . ?
C98B H98E 0.9600 . ?
C98B H98F 0.9600 . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 0.9600 . ?
O7A B4 1.404(7) . ?
O7A C100 1.465(7) . ?
O7B B4 1.244(14) . ?
O7B C200 1.541(15) . ?
O8A B4 1.359(8) . ?
O8A C101 1.451(10) . ?
O8B B4 1.33(2) . ?
O8B C201 1.43(2) . ?
C100 C103 1.492(10) . ?
C100 C101 1.526(11) . ?
C100 C102 1.614(11) . ?
C101 C104 1.371(11) . ?
C101 C105 1.686(14) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C105 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?
C106 C122 1.524(5) . ?
C106 C107 1.549(5) . ?
C106 B4 1.584(5) . ?
C106 H106 0.9800 . ?
C107 C108 1.508(4) . ?
C107 H10M 0.9700 . ?
C107 H10N 0.9700 . ?
C108 C109 1.331(5) . ?
C108 C120 1.523(4) . ?
C109 C110 1.499(5) . ?
C109 H109 0.9300 . ?
C110 C111 1.525(4) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.521(4) . ?
C111 C119 1.537(4) . ?
C111 H111 0.9800 . ?
C112 C113 1.524(4) . ?
C112 C116 1.544(4) . ?
C112 H112 0.9800 . ?
C113 C114 1.546(4) . ?
C113 H11C 0.9700 . ?
C113 H11D 0.9700 . ?
C114 C115 1.549(4) . ?
C114 H11E 0.9700 . ?
C114 H11F 0.9700 . ?
C115 C125 1.540(4) . ?
C115 C116 1.552(4) . ?
C115 H115 0.9800 . ?
C116 C124 1.529(4) . ?
C116 C117 1.536(4) . ?
C117 C118 1.535(4) . ?
C117 H11G 0.9700 . ?
C117 H11H 0.9700 . ?
C118 C119 1.537(4) . ?
C118 H11I 0.9700 . ?
C118 H11J 0.9700 . ?
C119 C120 1.555(4) . ?
C119 H119 0.9800 . ?
C120 C123 1.532(4) . ?
C120 C121 1.553(4) . ?
C121 C122 1.529(4) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C124 H12H 0.9600 . ?
C124 H12I 0.9600 . ?
C124 H12J 0.9600 . ?
C125 C130 1.519(5) . ?
C125 C126 1.541(4) . ?
C125 H125 0.9800 . ?
C126 C127 1.529(4) . ?
C126 H12K 0.9700 . ?
C126 H12L 0.9700 . ?
C127 C128 1.503(5) . ?
C127 H12M 0.9700 . ?
C127 H12N 0.9700 . ?
C128 C129 1.543(5) . ?
C128 H12O 0.9700 . ?
C128 H12P 0.9700 . ?
C129 C132 1.488(6) . ?
C129 C131 1.497(6) . ?
C129 H129 0.9800 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?
C200 C201 1.48(2) . ?
C200 C203 1.507(18) . ?
C200 C202 1.56(2) . ?
C201 C205 1.49(2) . ?
C201 C204 1.60(2) . ?
C202 H20A 0.9600 . ?
C202 H20B 0.9600 . ?
C202 H20C 0.9600 . ?
C203 H20D 0.9600 . ?
C203 H20E 0.9600 . ?
C203 H20F 0.9600 . ?
C204 H20G 0.9600 . ?
C204 H20H 0.9600 . ?
C204 H20I 0.9600 . ?
C205 H20J 0.9600 . ?
C205 H20K 0.9600 . ?
C205 H20L 0.9600 . ?
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
B1 O1 C1 C3 144.3(4) . . . . ?
B1 O1 C1 C2 20.6(4) . . . . ?
B1 O1 C1 C4 -98.1(4) . . . . ?
B1 O2 C2 C6 150.9(5) . . . . ?
B1 O2 C2 C1 24.3(4) . . . . ?
B1 O2 C2 C5 -92.6(5) . . . . ?
O1 C1 C2 O2 -26.9(4) . . . . ?
C3 C1 C2 O2 -145.4(4) . . . . ?
C4 C1 C2 O2 88.3(4) . . . . ?
O1 C1 C2 C6 -147.1(4) . . . . ?
C3 C1 C2 C6 94.4(6) . . . . ?
C4 C1 C2 C6 -32.0(6) . . . . ?
O1 C1 C2 C5 85.8(4) . . . . ?
C3 C1 C2 C5 -32.6(5) . . . . ?
C4 C1 C2 C5 -159.0(4) . . . . ?
C23 C7 C8 C9 -53.1(4) . . . . ?
B1 C7 C8 C9 -178.0(3) . . . . ?
C7 C8 C9 C10 -130.1(3) . . . . ?
C7 C8 C9 C21 51.1(4) . . . . ?
C8 C9 C10 C11 -178.9(3) . . . . ?
C21 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 14.7(4) . . . . ?
C10 C11 C12 C13 -164.8(2) . . . . ?
C10 C11 C12 C20 -43.1(3) . . . . ?
C11 C12 C13 C14 -55.2(3) . . . . ?
C20 C12 C13 C14 -177.1(2) . . . . ?
C11 C12 C13 C17 -178.9(2) . . . . ?
C20 C12 C13 C17 59.1(3) . . . . ?
C12 C13 C14 C15 -165.0(2) . . . . ?
C17 C13 C14 C15 -36.3(3) . . . . ?
C13 C14 C15 C16 12.1(3) . . . . ?
C14 C15 C16 C26 146.0(3) . . . . ?
C14 C15 C16 C17 16.1(3) . . . . ?
C14 C13 C17 C18 167.9(2) . . . . ?
C12 C13 C17 C18 -60.9(3) . . . . ?
C14 C13 C17 C25 -71.1(3) . . . . ?
C12 C13 C17 C25 60.2(3) . . . . ?
C14 C13 C17 C16 46.1(3) . . . . ?
C12 C13 C17 C16 177.3(2) . . . . ?
C26 C16 C17 C18 83.5(3) . . . . ?
C15 C16 C17 C18 -151.3(2) . . . . ?
C26 C16 C17 C25 -44.3(3) . . . . ?
C15 C16 C17 C25 80.8(3) . . . . ?
C26 C16 C17 C13 -162.4(2) . . . . ?
C15 C16 C17 C13 -37.2(3) . . . . ?
C25 C17 C18 C19 -65.8(3) . . . . ?
C13 C17 C18 C19 55.8(3) . . . . ?
C16 C17 C18 C19 166.5(3) . . . . ?
C17 C18 C19 C20 -53.5(4) . . . . ?
C13 C12 C20 C19 -50.5(3) . . . . ?
C11 C12 C20 C19 -172.6(2) . . . . ?
C13 C12 C20 C21 -178.0(2) . . . . ?
C11 C12 C20 C21 59.9(3) . . . . ?
C18 C19 C20 C12 49.4(4) . . . . ?
C18 C19 C20 C21 176.8(2) . . . . ?
C10 C9 C21 C24 -107.1(3) . . . . ?
C8 C9 C21 C24 71.6(3) . . . . ?
C10 C9 C21 C22 134.2(3) . . . . ?
C8 C9 C21 C22 -47.1(3) . . . . ?
C10 C9 C21 C20 15.1(4) . . . . ?
C8 C9 C21 C20 -166.2(2) . . . . ?
C12 C20 C21 C9 -44.5(3) . . . . ?
C19 C20 C21 C9 -171.4(2) . . . . ?
C12 C20 C21 C24 75.5(3) . . . . ?
C19 C20 C21 C24 -51.4(3) . . . . ?
C12 C20 C21 C22 -163.6(2) . . . . ?
C19 C20 C21 C22 69.5(3) . . . . ?
C9 C21 C22 C23 50.0(4) . . . . ?
C24 C21 C22 C23 -67.7(4) . . . . ?
C20 C21 C22 C23 170.0(3) . . . . ?
C8 C7 C23 C22 55.5(3) . . . . ?
B1 C7 C23 C22 175.2(3) . . . . ?
C21 C22 C23 C7 -56.9(4) . . . . ?
C15 C16 C26 C31 -176.7(3) . . . . ?
C17 C16 C26 C31 -55.5(4) . . . . ?
C15 C16 C26 C27 59.4(3) . . . . ?
C17 C16 C26 C27 -179.5(2) . . . . ?
C31 C26 C27 C28 55.2(4) . . . . ?
C16 C26 C27 C28 -179.3(3) . . . . ?
C26 C27 C28 C29 173.4(3) . . . . ?
C27 C28 C29 C30 159.7(3) . . . . ?
C28 C29 C30 C32 58.9(5) . . . . ?
C28 C29 C30 C33 -176.4(4) . . . . ?
C1 O1 B1 O2 -5.9(4) . . . . ?
C1 O1 B1 C7 179.8(3) . . . . ?
C2 O2 B1 O1 -12.5(4) . . . . ?
C2 O2 B1 C7 161.9(3) . . . . ?
C23 C7 B1 O1 -22.0(4) . . . . ?
C8 C7 B1 O1 99.0(4) . . . . ?
C23 C7 B1 O2 164.3(3) . . . . ?
C8 C7 B1 O2 -74.7(4) . . . . ?
B2 O3A C34A C35A -0.4(19) . . . . ?
B2 O3A C34A C36A 140.3(19) . . . . ?
B2 O3A C34A C37A -103(2) . . . . ?
B2 O3B C34B C36B 105.8(7) . . . . ?
B2 O3B C34B C35B -16.5(7) . . . . ?
B2 O3B C34B C37B -129.8(7) . . . . ?
B2 O4A C35A C34A 3(2) . . . . ?
B2 O4A C35A C39A 154(2) . . . . ?
B2 O4A C35A C38A -100(2) . . . . ?
O3A C34A C35A O4A -1(2) . . . . ?
C36A C34A C35A O4A -132(3) . . . . ?
C37A C34A C35A O4A 112(2) . . . . ?
O3A C34A C35A C39A -147(3) . . . . ?
C36A C34A C35A C39A 82(4) . . . . ?
C37A C34A C35A C39A -34(3) . . . . ?
O3A C34A C35A C38A 106.4(18) . . . . ?
C36A C34A C35A C38A -25(3) . . . . ?
C37A C34A C35A C38A -140.0(19) . . . . ?
B2 O4B C35B C39B 104.5(10) . . . . ?
B2 O4B C35B C34B -21.4(10) . . . . ?
B2 O4B C35B C38B -138.6(9) . . . . ?
O3B C34B C35B O4B 21.4(8) . . . . ?
C36B C34B C35B O4B -95.6(8) . . . . ?
C37B C34B C35B O4B 135.6(7) . . . . ?
O3B C34B C35B C39B -93.7(9) . . . . ?
C36B C34B C35B C39B 149.3(9) . . . . ?
C37B C34B C35B C39B 20.5(10) . . . . ?
O3B C34B C35B C38B 132.4(6) . . . . ?
C36B C34B C35B C38B 15.4(9) . . . . ?
C37B C34B C35B C38B -113.4(7) . . . . ?
C56 C40 C41 C42 -58.1(3) . . . . ?
B2 C40 C41 C42 177.2(3) . . . . ?
C40 C41 C42 C43 -126.6(3) . . . . ?
C40 C41 C42 C54 53.3(4) . . . . ?
C41 C42 C43 C44 178.4(3) . . . . ?
C54 C42 C43 C44 -1.4(5) . . . . ?
C42 C43 C44 C45 14.8(5) . . . . ?
C43 C44 C45 C53 -42.2(3) . . . . ?
C43 C44 C45 C46 -162.0(3) . . . . ?
C53 C45 C46 C47 -178.0(3) . . . . ?
C44 C45 C46 C47 -57.3(4) . . . . ?
C53 C45 C46 C50 57.6(3) . . . . ?
C44 C45 C46 C50 178.3(2) . . . . ?
C45 C46 C47 C48 -166.6(3) . . . . ?
C50 C46 C47 C48 -36.9(3) . . . . ?
C46 C47 C48 C49 11.0(3) . . . . ?
C47 C48 C49 C59 148.5(3) . . . . ?
C47 C48 C49 C50 18.3(3) . . . . ?
C47 C46 C50 C51 169.1(2) . . . . ?
C45 C46 C50 C51 -59.4(3) . . . . ?
C47 C46 C50 C58 -68.7(3) . . . . ?
C45 C46 C50 C58 62.8(3) . . . . ?
C47 C46 C50 C49 47.6(3) . . . . ?
C45 C46 C50 C49 179.1(2) . . . . ?
C59 C49 C50 C51 81.2(3) . . . . ?
C48 C49 C50 C51 -153.2(2) . . . . ?
C59 C49 C50 C58 -46.7(3) . . . . ?
C48 C49 C50 C58 78.9(3) . . . . ?
C59 C49 C50 C46 -165.0(2) . . . . ?
C48 C49 C50 C46 -39.5(3) . . . . ?
C58 C50 C51 C52 -67.2(3) . . . . ?
C46 C50 C51 C52 55.9(3) . . . . ?
C49 C50 C51 C52 165.5(2) . . . . ?
C50 C51 C52 C53 -56.5(3) . . . . ?
C44 C45 C53 C52 -171.8(2) . . . . ?
C46 C45 C53 C52 -51.6(3) . . . . ?
C44 C45 C53 C54 59.2(3) . . . . ?
C46 C45 C53 C54 179.5(2) . . . . ?
C51 C52 C53 C45 53.5(3) . . . . ?
C51 C52 C53 C54 -177.9(2) . . . . ?
C43 C42 C54 C57 -106.3(3) . . . . ?
C41 C42 C54 C57 73.9(3) . . . . ?
C43 C42 C54 C55 134.5(3) . . . . ?
C41 C42 C54 C55 -45.4(3) . . . . ?
C43 C42 C54 C53 16.2(4) . . . . ?
C41 C42 C54 C53 -163.7(3) . . . . ?
C45 C53 C54 C42 -44.9(3) . . . . ?
C52 C53 C54 C42 -172.7(2) . . . . ?
C45 C53 C54 C57 75.6(3) . . . . ?
C52 C53 C54 C57 -52.3(3) . . . . ?
C45 C53 C54 C55 -164.1(2) . . . . ?
C52 C53 C54 C55 68.1(3) . . . . ?
C42 C54 C55 C56 46.3(3) . . . . ?
C57 C54 C55 C56 -72.3(3) . . . . ?
C53 C54 C55 C56 166.1(3) . . . . ?
C54 C55 C56 C40 -55.9(4) . . . . ?
C41 C40 C56 C55 59.7(4) . . . . ?
B2 C40 C56 C55 -172.1(3) . . . . ?
C48 C49 C59 C64 -177.0(3) . . . . ?
C50 C49 C59 C64 -55.4(3) . . . . ?
C48 C49 C59 C60 59.5(3) . . . . ?
C50 C49 C59 C60 -178.9(2) . . . . ?
C64 C59 C60 C61 69.8(4) . . . . ?
C49 C59 C60 C61 -165.4(3) . . . . ?
C59 C60 C61 C62 -179.6(3) . . . . ?
C60 C61 C62 C63 177.7(4) . . . . ?
C61 C62 C63 C65B -22.4(12) . . . . ?
C61 C62 C63 C65A 32.2(12) . . . . ?
C61 C62 C63 C66B 177(4) . . . . ?
C61 C62 C63 C66A 180(3) . . . . ?
C35B O4B B2 O3B 12.5(11) . . . . ?
C35B O4B B2 C40 -169.4(5) . . . . ?
C34B O3B B2 O4B 3.5(9) . . . . ?
C34B O3B B2 C40 -174.4(4) . . . . ?
C34A O3A B2 O4A 2.1(17) . . . . ?
C34A O3A B2 C40 179.6(10) . . . . ?
C35A O4A B2 O3A -2.9(19) . . . . ?
C35A O4A B2 C40 179.6(11) . . . . ?
C56 C40 B2 O4B 67.0(7) . . . . ?
C41 C40 B2 O4B -169.2(7) . . . . ?
C56 C40 B2 O3B -115.2(5) . . . . ?
C41 C40 B2 O3B 8.6(6) . . . . ?
C56 C40 B2 O3A -178.5(9) . . . . ?
C41 C40 B2 O3A -54.7(10) . . . . ?
C56 C40 B2 O4A -1.4(12) . . . . ?
C41 C40 B2 O4A 122.5(12) . . . . ?
B3 O5A C67A C70A -147.2(7) . . . . ?
B3 O5A C67A C69A 96.3(7) . . . . ?
B3 O5A C67A C68A -22.8(7) . . . . ?
B3 O5B C67B C68B 25.4(9) . . . . ?
B3 O5B C67B C70B -99.3(9) . . . . ?
B3 O5B C67B C69B 148.2(8) . . . . ?
B3 O6A C68A C71A 95.6(7) . . . . ?
B3 O6A C68A C72A -145.1(7) . . . . ?
B3 O6A C68A C67A -23.9(7) . . . . ?
O5A C67A C68A O6A 28.3(7) . . . . ?
C70A C67A C68A O6A 147.7(6) . . . . ?
C69A C67A C68A O6A -84.9(8) . . . . ?
O5A C67A C68A C71A -87.4(7) . . . . ?
C70A C67A C68A C71A 32.0(9) . . . . ?
C69A C67A C68A C71A 159.4(7) . . . . ?
O5A C67A C68A C72A 145.7(6) . . . . ?
C70A C67A C68A C72A -94.8(9) . . . . ?
C69A C67A C68A C72A 32.6(9) . . . . ?
B3 O6B C68B C67B 25.1(9) . . . . ?
B3 O6B C68B C71B -95.9(9) . . . . ?
B3 O6B C68B C72B 147.1(9) . . . . ?
O5B C67B C68B O6B -29.7(9) . . . . ?
C70B C67B C68B O6B 85.4(11) . . . . ?
C69B C67B C68B O6B -145.8(9) . . . . ?
O5B C67B C68B C71B 86.3(11) . . . . ?
C70B C67B C68B C71B -158.6(10) . . . . ?
C69B C67B C68B C71B -29.9(14) . . . . ?
O5B C67B C68B C72B -145.8(9) . . . . ?
C70B C67B C68B C72B -30.7(14) . . . . ?
C69B C67B C68B C72B 98.1(12) . . . . ?
C89 C73 C74 C75 -54.8(3) . . . . ?
B3 C73 C74 C75 179.6(3) . . . . ?
C73 C74 C75 C76 -127.3(3) . . . . ?
C73 C74 C75 C87 52.5(4) . . . . ?
C74 C75 C76 C77 -177.6(3) . . . . ?
C87 C75 C76 C77 2.7(5) . . . . ?
C75 C76 C77 C78 13.3(5) . . . . ?
C76 C77 C78 C79 -165.3(3) . . . . ?
C76 C77 C78 C86 -43.8(3) . . . . ?
C77 C78 C79 C80 -57.0(3) . . . . ?
C86 C78 C79 C80 -178.5(2) . . . . ?
C77 C78 C79 C83 179.1(2) . . . . ?
C86 C78 C79 C83 57.7(3) . . . . ?
C78 C79 C80 C81 -165.6(3) . . . . ?
C83 C79 C80 C81 -36.1(3) . . . . ?
C79 C80 C81 C82 11.0(3) . . . . ?
C80 C81 C82 C92 148.4(3) . . . . ?
C80 C81 C82 C83 17.6(3) . . . . ?
C78 C79 C83 C84 -60.3(3) . . . . ?
C80 C79 C83 C84 169.0(2) . . . . ?
C78 C79 C83 C91 60.6(3) . . . . ?
C80 C79 C83 C91 -70.1(3) . . . . ?
C78 C79 C83 C82 177.5(2) . . . . ?
C80 C79 C83 C82 46.8(3) . . . . ?
C92 C82 C83 C84 81.9(3) . . . . ?
C81 C82 C83 C84 -152.9(3) . . . . ?
C92 C82 C83 C79 -164.1(3) . . . . ?
C81 C82 C83 C79 -38.8(3) . . . . ?
C92 C82 C83 C91 -45.4(3) . . . . ?
C81 C82 C83 C91 79.8(3) . . . . ?
C79 C83 C84 C85 55.9(3) . . . . ?
C91 C83 C84 C85 -66.4(3) . . . . ?
C82 C83 C84 C85 166.5(3) . . . . ?
C83 C84 C85 C86 -54.4(3) . . . . ?
C84 C85 C86 C78 49.5(3) . . . . ?
C84 C85 C86 C87 177.1(2) . . . . ?
C79 C78 C86 C85 -48.9(3) . . . . ?
C77 C78 C86 C85 -170.7(2) . . . . ?
C79 C78 C86 C87 -177.3(2) . . . . ?
C77 C78 C86 C87 60.9(3) . . . . ?
C76 C75 C87 C90 -109.0(3) . . . . ?
C74 C75 C87 C90 71.3(3) . . . . ?
C76 C75 C87 C88 132.8(3) . . . . ?
C74 C75 C87 C88 -47.0(3) . . . . ?
C76 C75 C87 C86 13.0(4) . . . . ?
C74 C75 C87 C86 -166.7(3) . . . . ?
C85 C86 C87 C75 -171.5(2) . . . . ?
C78 C86 C87 C75 -44.4(3) . . . . ?
C85 C86 C87 C90 -51.3(3) . . . . ?
C78 C86 C87 C90 75.9(3) . . . . ?
C85 C86 C87 C88 69.2(3) . . . . ?
C78 C86 C87 C88 -163.6(2) . . . . ?
C75 C87 C88 C89 48.6(3) . . . . ?
C90 C87 C88 C89 -69.1(3) . . . . ?
C86 C87 C88 C89 169.1(3) . . . . ?
C87 C88 C89 C73 -56.7(4) . . . . ?
C74 C73 C89 C88 57.1(3) . . . . ?
B3 C73 C89 C88 -177.5(3) . . . . ?
C83 C82 C92 C93 -53.6(4) . . . . ?
C81 C82 C92 C93 -175.2(3) . . . . ?
C83 C82 C92 C94 -177.7(3) . . . . ?
C81 C82 C92 C94 60.6(3) . . . . ?
C93 C92 C94 C95 65.9(4) . . . . ?
C82 C92 C94 C95 -168.4(3) . . . . ?
C92 C94 C95 C96 -177.3(4) . . . . ?
C94 C95 C96 C97B 171.7(10) . . . . ?
C94 C95 C96 C97A -172.1(5) . . . . ?
C95 C96 C97A C99A 68(2) . . . . ?
C95 C96 C97A C98A -76.4(12) . . . . ?
C95 C96 C97B C99B 83(3) . . . . ?
C95 C96 C97B C98B -164.6(12) . . . . ?
C67A O5A B3 O6A 8.5(6) . . . . ?
C67A O5A B3 C73 -174.2(4) . . . . ?
C68A O6A B3 O5A 11.0(7) . . . . ?
C68A O6A B3 C73 -166.4(5) . . . . ?
C68B O6B B3 O5B -9.7(8) . . . . ?
C68B O6B B3 C73 175.5(6) . . . . ?
C67B O5B B3 O6B -10.3(7) . . . . ?
C67B O5B B3 C73 164.9(6) . . . . ?
C89 C73 B3 O5A 11.6(5) . . . . ?
C74 C73 B3 O5A 134.8(4) . . . . ?
C89 C73 B3 O6A -171.3(4) . . . . ?
C74 C73 B3 O6A -48.0(5) . . . . ?
C89 C73 B3 O6B 106.7(5) . . . . ?
C74 C73 B3 O6B -130.1(5) . . . . ?
C89 C73 B3 O5B -67.5(5) . . . . ?
C74 C73 B3 O5B 55.7(5) . . . . ?
B4 O7A C100 C103 -151.7(7) . . . . ?
B4 O7A C100 C101 -17.1(7) . . . . ?
B4 O7A C100 C102 96.1(9) . . . . ?
B4 O8A C101 C104 -144.2(12) . . . . ?
B4 O8A C101 C100 -7.9(9) . . . . ?
B4 O8A C101 C105 91.8(9) . . . . ?
O7A C100 C101 C104 149.0(11) . . . . ?
C103 C100 C101 C104 -84.8(14) . . . . ?
C102 C100 C101 C104 37.1(13) . . . . ?
O7A C100 C101 O8A 15.3(9) . . . . ?
C103 C100 C101 O8A 141.6(8) . . . . ?
C102 C100 C101 O8A -96.5(8) . . . . ?
O7A C100 C101 C105 -88.9(6) . . . . ?
C103 C100 C101 C105 37.3(9) . . . . ?
C102 C100 C101 C105 159.2(7) . . . . ?
C122 C106 C107 C108 -55.6(4) . . . . ?
B4 C106 C107 C108 178.4(3) . . . . ?
C106 C107 C108 C109 -126.7(4) . . . . ?
C106 C107 C108 C120 53.8(4) . . . . ?
C107 C108 C109 C110 -179.9(3) . . . . ?
C120 C108 C109 C110 -0.5(6) . . . . ?
C108 C109 C110 C111 16.3(5) . . . . ?
C109 C110 C111 C112 -165.0(3) . . . . ?
C109 C110 C111 C119 -44.0(4) . . . . ?
C110 C111 C112 C113 -57.1(4) . . . . ?
C119 C111 C112 C113 -177.8(3) . . . . ?
C110 C111 C112 C116 178.0(2) . . . . ?
C119 C111 C112 C116 57.3(3) . . . . ?
C111 C112 C113 C114 -165.5(3) . . . . ?
C116 C112 C113 C114 -35.1(3) . . . . ?
C112 C113 C114 C115 9.0(3) . . . . ?
C113 C114 C115 C125 150.3(3) . . . . ?
C113 C114 C115 C116 20.1(3) . . . . ?
C111 C112 C116 C124 62.8(3) . . . . ?
C113 C112 C116 C124 -69.7(3) . . . . ?
C111 C112 C116 C117 -58.6(3) . . . . ?
C113 C112 C116 C117 169.0(3) . . . . ?
C111 C112 C116 C115 179.8(2) . . . . ?
C113 C112 C116 C115 47.3(3) . . . . ?
C125 C115 C116 C124 -48.0(3) . . . . ?
C114 C115 C116 C124 77.9(3) . . . . ?
C125 C115 C116 C117 79.6(3) . . . . ?
C114 C115 C116 C117 -154.4(3) . . . . ?
C125 C115 C116 C112 -166.6(2) . . . . ?
C114 C115 C116 C112 -40.6(3) . . . . ?
C124 C116 C117 C118 -67.5(3) . . . . ?
C112 C116 C117 C118 55.0(3) . . . . ?
C115 C116 C117 C118 165.0(3) . . . . ?
C116 C117 C118 C119 -54.9(4) . . . . ?
C117 C118 C119 C111 51.0(3) . . . . ?
C117 C118 C119 C120 -179.9(2) . . . . ?
C112 C111 C119 C118 -50.3(3) . . . . ?
C110 C111 C119 C118 -171.3(3) . . . . ?
C112 C111 C119 C120 -179.6(2) . . . . ?
C110 C111 C119 C120 59.4(3) . . . . ?
C109 C108 C120 C123 -109.3(4) . . . . ?
C107 C108 C120 C123 70.1(3) . . . . ?
C109 C108 C120 C121 132.3(4) . . . . ?
C107 C108 C120 C121 -48.2(4) . . . . ?
C109 C108 C120 C119 13.7(4) . . . . ?
C107 C108 C120 C119 -166.8(3) . . . . ?
C118 C119 C120 C108 -171.4(2) . . . . ?
C111 C119 C120 C108 -43.3(3) . . . . ?
C118 C119 C120 C123 -49.7(3) . . . . ?
C111 C119 C120 C123 78.4(3) . . . . ?
C118 C119 C120 C121 70.5(3) . . . . ?
C111 C119 C120 C121 -161.4(3) . . . . ?
C108 C120 C121 C122 49.6(4) . . . . ?
C123 C120 C121 C122 -68.8(4) . . . . ?
C119 C120 C121 C122 169.6(3) . . . . ?
C107 C106 C122 C121 57.2(4) . . . . ?
B4 C106 C122 C121 -179.1(3) . . . . ?
C120 C121 C122 C106 -57.2(4) . . . . ?
C114 C115 C125 C130 -178.9(3) . . . . ?
C116 C115 C125 C130 -57.3(4) . . . . ?
C114 C115 C125 C126 57.3(3) . . . . ?
C116 C115 C125 C126 178.9(2) . . . . ?
C130 C125 C126 C127 64.4(4) . . . . ?
C115 C125 C126 C127 -170.2(3) . . . . ?
C125 C126 C127 C128 173.4(3) . . . . ?
C126 C127 C128 C129 -175.7(3) . . . . ?
C127 C128 C129 C132 170.2(5) . . . . ?
C127 C128 C129 C131 -64.6(5) . . . . ?
B4 O7B C200 C201 -40.3(13) . . . . ?
B4 O7B C200 C203 -163.2(18) . . . . ?
B4 O7B C200 C202 74.6(19) . . . . ?
B4 O8B C201 C200 -33.6(17) . . . . ?
B4 O8B C201 C205 -154.9(18) . . . . ?
B4 O8B C201 C204 65(3) . . . . ?
C203 C200 C201 O8B 148.1(15) . . . . ?
O7B C200 C201 O8B 42.1(14) . . . . ?
C202 C200 C201 O8B -81.2(16) . . . . ?
C203 C200 C201 C205 -94(2) . . . . ?
O7B C200 C201 C205 160.4(18) . . . . ?
C202 C200 C201 C205 37(2) . . . . ?
C203 C200 C201 C204 32.6(18) . . . . ?
O7B C200 C201 C204 -73.4(13) . . . . ?
C202 C200 C201 C204 163.3(15) . . . . ?
C200 O7B B4 O8B 21.6(14) . . . . ?
C200 O7B B4 C106 -158.7(7) . . . . ?
C201 O8B B4 O7B 7.4(18) . . . . ?
C201 O8B B4 C106 -172.2(11) . . . . ?
C101 O8A B4 O7A -3.1(9) . . . . ?
C101 O8A B4 C106 178.6(6) . . . . ?
C100 O7A B4 O8A 13.2(7) . . . . ?
C100 O7A B4 C106 -168.5(4) . . . . ?
C122 C106 B4 O7B -44.2(9) . . . . ?
C107 C106 B4 O7B 78.4(9) . . . . ?
C122 C106 B4 O8B 135.5(11) . . . . ?
C107 C106 B4 O8B -101.9(11) . . . . ?
C122 C106 B4 O8A 165.6(6) . . . . ?
C107 C106 B4 O8A -71.8(7) . . . . ?
C122 C106 B4 O7A -12.5(6) . . . . ?
C107 C106 B4 O7A 110.0(5) . . . . ?
loop_
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1 PubChem 168352727
