#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:27:24 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135256.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_4135256
loop_
_publ_author_name
'Bennett, Steven H.'
'Fawcett, Alexander'
'Denton, Elliott H.'
'Biberger, Tobias'
'Fasano, Valerio'
'Winter, Nils'
'Aggarwal, Varinder K.'
_publ_section_title
;
 Difunctionalization of C-C σ-Bonds Enabled by the Reaction of
 Bicyclo[1.1.0]butyl Boronate Complexes with Electrophiles: Reaction
 Development, Scope, and Stereochemical Origins.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16766
_journal_page_last               16775
_journal_paper_doi               10.1021/jacs.0c07357
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C17 H29 B O4'
_chemical_formula_sum            'C17 H29 B O4'
_chemical_formula_weight         308.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                102.053(2)
_cell_angle_beta                 91.973(2)
_cell_angle_gamma                90.586(2)
_cell_formula_units_Z            8
_cell_length_a                   6.6532(2)
_cell_length_b                   19.3711(6)
_cell_length_c                   28.5231(9)
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.23
_cell_volume                     3592.31(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55804
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         0.730
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8557.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.638
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.244
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         13609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0729P)²+2.9294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9939
_reflns_number_total             13609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c07357_si_004.cif
_cod_data_source_block           shb_sr_092
_cod_depositor_comments
'Adding full bibliography for 4135252--4135257.cif.'
_cod_database_code               4135256
_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   0.981
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2A), C6(H6), C20(H20), C24(H24), C38(H38), C42(H42), C55(H55), C59(H59)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C01N(H01A,
 H01B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C46(H46A,H46B), C56(H56A,H56B), C58(H58A,H58B), C60(H60A,H60B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.3322(2) 0.56294(9) 0.02579(6) 0.0249(4) Uani 1 1 d . . . . .
O2 O -0.3638(3) 0.45396(9) 0.03902(6) 0.0254(4) Uani 1 1 d . . . . .
O3 O 0.3994(2) 0.55508(8) 0.17343(5) 0.0189(3) Uani 1 1 d . . . . .
O4 O 0.0858(2) 0.51400(8) 0.18449(5) 0.0198(4) Uani 1 1 d . . . . .
C1 C -0.2803(3) 0.51742(12) 0.04753(8) 0.0172(5) Uani 1 1 d . . . . .
C2 C -0.1203(3) 0.52916(12) 0.08640(8) 0.0185(5) Uani 1 1 d . . . . .
H2A H -0.103822 0.485731 0.099821 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0882(3) 0.55857(12) 0.07633(8) 0.0176(5) Uani 1 1 d . . . . .
H3A H 0.083612 0.587319 0.051419 0.021 Uiso 1 1 calc R U . . .
H3B H 0.193242 0.522331 0.069955 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0970(3) 0.60347(11) 0.12917(7) 0.0150(4) Uani 1 1 d . . . . .
C5 C -0.1364(3) 0.59473(12) 0.12732(8) 0.0181(5) Uani 1 1 d . . . . .
H5A H -0.190960 0.584220 0.156973 0.022 Uiso 1 1 calc R U . . .
H5B H -0.208298 0.634335 0.117643 0.022 Uiso 1 1 calc R U . . .
C6 C 0.1758(3) 0.67948(11) 0.13578(8) 0.0167(5) Uani 1 1 d . . . . .
H6 H 0.092780 0.702608 0.113737 0.020 Uiso 1 1 calc R U . . .
C7 C 0.3944(3) 0.68413(12) 0.12187(9) 0.0219(5) Uani 1 1 d . . . . .
H7A H 0.481238 0.660944 0.142672 0.026 Uiso 1 1 calc R U . . .
H7B H 0.407985 0.658587 0.088276 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4649(4) 0.76063(13) 0.12685(9) 0.0283(6) Uani 1 1 d . . . . .
H8A H 0.608701 0.761767 0.119129 0.034 Uiso 1 1 calc R U . . .
H8B H 0.387284 0.782466 0.103683 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4376(5) 0.80280(15) 0.17722(11) 0.0429(8) Uani 1 1 d . . . . .
H9A H 0.476325 0.852743 0.178807 0.051 Uiso 1 1 calc R U . . .
H9B H 0.527263 0.784318 0.199984 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2201(5) 0.79869(15) 0.19190(11) 0.0451(8) Uani 1 1 d . . . . .
H10A H 0.132318 0.822261 0.171542 0.054 Uiso 1 1 calc R U . . .
H10B H 0.208867 0.823929 0.225644 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1493(4) 0.72182(13) 0.18672(9) 0.0282(6) Uani 1 1 d . . . . .
H11A H 0.227308 0.699804 0.209729 0.034 Uiso 1 1 calc R U . . .
H11B H 0.005674 0.720682 0.194587 0.034 Uiso 1 1 calc R U . . .
B12 B 0.1976(4) 0.55812(13) 0.16359(9) 0.0153(5) Uani 1 1 d . . . . .
C13 C 0.4301(3) 0.49424(12) 0.19583(8) 0.0182(5) Uani 1 1 d . . . . .
C14 C 0.2210(3) 0.48660(12) 0.21752(8) 0.0185(5) Uani 1 1 d . . . . .
C15 C 0.6040(3) 0.51021(13) 0.23221(9) 0.0235(5) Uani 1 1 d . . . . .
H15A H 0.583055 0.555675 0.253961 0.035 Uiso 1 1 calc R U . . .
H15B H 0.729591 0.512374 0.215547 0.035 Uiso 1 1 calc R U . . .
H15C H 0.612158 0.472921 0.250691 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4788(4) 0.43276(13) 0.15575(9) 0.0287(6) Uani 1 1 d . . . . .
H16A H 0.596990 0.444877 0.139339 0.043 Uiso 1 1 calc R U . . .
H16B H 0.363842 0.422521 0.132811 0.043 Uiso 1 1 calc R U . . .
H16C H 0.506978 0.391096 0.169179 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1995(4) 0.53373(14) 0.26651(8) 0.0277(6) Uani 1 1 d . . . . .
H17A H 0.059432 0.532315 0.275903 0.042 Uiso 1 1 calc R U . . .
H17B H 0.237931 0.582299 0.265356 0.042 Uiso 1 1 calc R U . . .
H17C H 0.287151 0.517089 0.290011 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1560(4) 0.41132(14) 0.21764(10) 0.0316(6) Uani 1 1 d . . . . .
H18A H 0.154008 0.383188 0.184800 0.047 Uiso 1 1 calc R U . . .
H18B H 0.021149 0.411189 0.230392 0.047 Uiso 1 1 calc R U . . .
H18C H 0.250973 0.390957 0.237812 0.047 Uiso 1 1 calc R U . . .
O5 O -0.3047(3) 0.31774(9) 0.23172(7) 0.0309(4) Uani 1 1 d . . . . .
O6 O -0.4022(3) 0.20473(9) 0.21896(6) 0.0312(4) Uani 1 1 d . . . . .
O7 O 0.3013(2) 0.21307(8) 0.08014(5) 0.0198(4) Uani 1 1 d . . . . .
O8 O -0.0153(2) 0.21521(8) 0.04709(5) 0.0189(3) Uani 1 1 d . . . . .
C19 C -0.3063(3) 0.25234(13) 0.20725(8) 0.0217(5) Uani 1 1 d . . . . .
C20 C -0.1760(3) 0.23937(12) 0.16475(8) 0.0212(5) Uani 1 1 d . . . . .
H20 H -0.168242 0.281943 0.150150 0.025 Uiso 1 1 calc R U . . .
C21 C -0.2178(3) 0.17238(13) 0.12622(8) 0.0212(5) Uani 1 1 d . . . . .
H21A H -0.283655 0.181340 0.096466 0.025 Uiso 1 1 calc R U . . .
H21B H -0.290606 0.134902 0.137975 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0131(3) 0.16034(12) 0.12245(8) 0.0163(5) Uani 1 1 d . . . . .
C23 C 0.0384(3) 0.21066(12) 0.17281(8) 0.0183(5) Uani 1 1 d . . . . .
H23A H 0.147752 0.246399 0.175124 0.022 Uiso 1 1 calc R U . . .
H23B H 0.048989 0.185751 0.199754 0.022 Uiso 1 1 calc R U . . .
C24 C 0.0773(3) 0.08392(12) 0.11966(8) 0.0181(5) Uani 1 1 d . . . . .
H24 H 0.005746 0.066172 0.145183 0.022 Uiso 1 1 calc R U . . .
C25 C 0.0123(4) 0.03623(13) 0.07165(9) 0.0284(6) Uani 1 1 d . . . . .
H25A H -0.135131 0.039063 0.066644 0.034 Uiso 1 1 calc R U . . .
H25B H 0.077470 0.053163 0.045364 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0684(5) -0.04050(14) 0.06980(10) 0.0394(7) Uani 1 1 d . . . . .
H26A H -0.009168 -0.059222 0.093554 0.047 Uiso 1 1 calc R U . . .
H26B H 0.032061 -0.069120 0.037571 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2910(5) -0.04721(15) 0.08038(10) 0.0408(7) Uani 1 1 d . . . . .
H27A H 0.368197 -0.034093 0.054382 0.049 Uiso 1 1 calc R U . . .
H27B H 0.320608 -0.096930 0.081217 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3573(4) -0.00005(13) 0.12804(10) 0.0320(6) Uani 1 1 d . . . . .
H28A H 0.504740 -0.003173 0.132908 0.038 Uiso 1 1 calc R U . . .
H28B H 0.292073 -0.016672 0.154434 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3019(4) 0.07680(12) 0.12950(9) 0.0230(5) Uani 1 1 d . . . . .
H29A H 0.340705 0.105834 0.161446 0.028 Uiso 1 1 calc R U . . .
H29B H 0.378002 0.094854 0.105217 0.028 Uiso 1 1 calc R U . . .
B30 B 0.1025(4) 0.19601(13) 0.08239(9) 0.0156(5) Uani 1 1 d . . . . .
C31 C 0.3255(3) 0.23454(12) 0.03435(8) 0.0183(5) Uani 1 1 d . . . . .
C32 C 0.1106(3) 0.26006(12) 0.02399(8) 0.0194(5) Uani 1 1 d . . . . .
C33 C 0.4898(3) 0.29065(13) 0.04012(9) 0.0230(5) Uani 1 1 d . . . . .
H33A H 0.619870 0.269764 0.045514 0.035 Uiso 1 1 calc R U . . .
H33B H 0.462726 0.328652 0.067610 0.035 Uiso 1 1 calc R U . . .
H33C H 0.493093 0.309866 0.010977 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3867(4) 0.16895(13) -0.00136(9) 0.0267(6) Uani 1 1 d . . . . .
H34A H 0.278876 0.133134 -0.005339 0.040 Uiso 1 1 calc R U . . .
H34B H 0.510087 0.150205 0.010601 0.040 Uiso 1 1 calc R U . . .
H34C H 0.410625 0.181266 -0.032351 0.040 Uiso 1 1 calc R U . . .
C35 C 0.0747(4) 0.33605(12) 0.04917(9) 0.0245(5) Uani 1 1 d . . . . .
H35A H 0.117491 0.342731 0.083062 0.037 Uiso 1 1 calc R U . . .
H35B H -0.068754 0.346239 0.046654 0.037 Uiso 1 1 calc R U . . .
H35C H 0.152338 0.368100 0.033997 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0465(4) 0.24825(14) -0.02850(8) 0.0273(6) Uani 1 1 d . . . . .
H36A H -0.091318 0.264595 -0.031544 0.041 Uiso 1 1 calc R U . . .
H36B H 0.052094 0.197810 -0.043022 0.041 Uiso 1 1 calc R U . . .
H36C H 0.137175 0.274697 -0.044962 0.041 Uiso 1 1 calc R U . . .
O9 O -0.4629(3) 0.66772(9) 0.69364(6) 0.0312(4) Uani 1 1 d . . . . .
O10 O -0.3637(3) 0.78097(10) 0.70814(7) 0.0369(5) Uani 1 1 d . . . . .
O11 O 0.2901(2) 0.70174(8) 0.56643(6) 0.0218(4) Uani 1 1 d . . . . .
O12 O -0.0338(2) 0.71410(8) 0.54042(5) 0.0178(3) Uani 1 1 d . . . . .
C01N C 0.1123(4) 0.52774(13) 0.55797(8) 0.0259(6) Uani 1 1 d . . . . .
H01A H -0.030685 0.512210 0.554748 0.031 Uiso 1 1 calc R U . . .
H01B H 0.138248 0.553228 0.532043 0.031 Uiso 1 1 calc R U . . .
C37 C -0.3640(4) 0.71576(13) 0.68307(9) 0.0228(5) Uani 1 1 d . . . . .
C38 C -0.2245(4) 0.70607(12) 0.64261(8) 0.0221(5) Uani 1 1 d . . . . .
H38 H -0.238696 0.745406 0.624993 0.027 Uiso 1 1 calc R U . . .
C39 C 0.0007(4) 0.69752(12) 0.65714(8) 0.0217(5) Uani 1 1 d . . . . .
H39A H 0.020515 0.676453 0.685702 0.026 Uiso 1 1 calc R U . . .
H39B H 0.083836 0.740967 0.659998 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0184(3) 0.64376(12) 0.60831(8) 0.0181(5) Uani 1 1 d . . . . .
C41 C -0.2164(3) 0.63500(12) 0.60715(8) 0.0213(5) Uani 1 1 d . . . . .
H41A H -0.281916 0.634894 0.575437 0.026 Uiso 1 1 calc R U . . .
H41B H -0.263907 0.594437 0.620177 0.026 Uiso 1 1 calc R U . . .
C42 C 0.1496(4) 0.57820(12) 0.60653(8) 0.0200(5) Uani 1 1 d . . . . .
H42 H 0.293439 0.594369 0.608347 0.024 Uiso 1 1 calc R U . . .
C43 C 0.1216(4) 0.53876(13) 0.64657(8) 0.0246(5) Uani 1 1 d . . . . .
H43A H -0.020887 0.523513 0.646455 0.030 Uiso 1 1 calc R U . . .
H43B H 0.154561 0.570782 0.677822 0.030 Uiso 1 1 calc R U . . .
C44 C 0.2558(4) 0.47411(13) 0.64084(9) 0.0303(6) Uani 1 1 d . . . . .
H44A H 0.398737 0.489685 0.643955 0.036 Uiso 1 1 calc R U . . .
H44B H 0.230060 0.448514 0.666727 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2166(5) 0.42456(14) 0.59240(9) 0.0353(7) Uani 1 1 d . . . . .
H45A H 0.310068 0.384527 0.589109 0.042 Uiso 1 1 calc R U . . .
H45B H 0.077502 0.405297 0.590475 0.042 Uiso 1 1 calc R U . . .
C46 C 0.2452(5) 0.46290(14) 0.55193(9) 0.0362(7) Uani 1 1 d . . . . .
H46A H 0.210436 0.430668 0.520875 0.043 Uiso 1 1 calc R U . . .
H46B H 0.387979 0.477678 0.551685 0.043 Uiso 1 1 calc R U . . .
B47 B 0.0913(4) 0.68637(13) 0.57052(9) 0.0171(5) Uani 1 1 d . . . . .
C48 C 0.3041(3) 0.73283(12) 0.52414(8) 0.0205(5) Uani 1 1 d . . . . .
C49 C 0.0896(3) 0.76320(12) 0.52035(8) 0.0177(5) Uani 1 1 d . . . . .
C50 C 0.3477(4) 0.67285(14) 0.48239(10) 0.0344(6) Uani 1 1 d . . . . .
H50A H 0.467349 0.647932 0.490415 0.052 Uiso 1 1 calc R U . . .
H50B H 0.371515 0.691970 0.453818 0.052 Uiso 1 1 calc R U . . .
H50C H 0.232384 0.639928 0.476000 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4733(4) 0.78755(14) 0.53280(10) 0.0298(6) Uani 1 1 d . . . . .
H51A H 0.451055 0.822241 0.562413 0.045 Uiso 1 1 calc R U . . .
H51B H 0.476365 0.811497 0.505769 0.045 Uiso 1 1 calc R U . . .
H51C H 0.601777 0.764286 0.535820 0.045 Uiso 1 1 calc R U . . .
C52 C 0.0134(4) 0.76348(14) 0.46973(8) 0.0268(6) Uani 1 1 d . . . . .
H52A H 0.008503 0.715053 0.450748 0.040 Uiso 1 1 calc R U . . .
H52B H 0.104113 0.792373 0.455078 0.040 Uiso 1 1 calc R U . . .
H52C H -0.121832 0.783210 0.470619 0.040 Uiso 1 1 calc R U . . .
C53 C 0.0648(4) 0.83585(12) 0.55216(9) 0.0235(5) Uani 1 1 d . . . . .
H53A H -0.078058 0.847741 0.553018 0.035 Uiso 1 1 calc R U . . .
H53B H 0.139922 0.871009 0.539229 0.035 Uiso 1 1 calc R U . . .
H53C H 0.116420 0.835616 0.584715 0.035 Uiso 1 1 calc R U . . .
O13 O -0.3866(3) -0.04642(10) 0.54165(7) 0.0321(5) Uani 1 1 d . . . . .
O14 O -0.3242(3) 0.05964(9) 0.52626(6) 0.0300(4) Uani 1 1 d . . . . .
O15 O 0.0557(2) 0.00636(9) 0.68898(6) 0.0217(4) Uani 1 1 d . . . . .
O16 O 0.3726(2) 0.04720(8) 0.68116(6) 0.0194(3) Uani 1 1 d . . . . .
C54 C -0.2894(3) 0.01428(12) 0.54947(8) 0.0193(5) Uani 1 1 d . . . . .
C55 C -0.1350(3) 0.02364(12) 0.58987(8) 0.0185(5) Uani 1 1 d . . . . .
H55 H -0.125001 -0.020416 0.602811 0.022 Uiso 1 1 calc R U . . .
C56 C 0.0771(3) 0.05180(12) 0.58210(8) 0.0182(5) Uani 1 1 d . . . . .
H56A H 0.079833 0.080608 0.557246 0.022 Uiso 1 1 calc R U . . .
H56B H 0.180691 0.014932 0.576749 0.022 Uiso 1 1 calc R U . . .
C57 C 0.0791(3) 0.09655(11) 0.63479(8) 0.0157(5) Uani 1 1 d . . . . .
C58 C -0.1541(3) 0.08879(12) 0.63120(8) 0.0178(5) Uani 1 1 d . . . . .
H58A H -0.213543 0.077858 0.660212 0.021 Uiso 1 1 calc R U . . .
H58B H -0.222531 0.128969 0.621409 0.021 Uiso 1 1 calc R U . . .
C59 C 0.1627(3) 0.17221(11) 0.64187(8) 0.0169(5) Uani 1 1 d . . . . .
H59 H 0.084495 0.195884 0.619321 0.020 Uiso 1 1 calc R U . . .
C60 C 0.3839(3) 0.17456(12) 0.62912(9) 0.0209(5) Uani 1 1 d . . . . .
H60A H 0.465819 0.150679 0.650426 0.025 Uiso 1 1 calc R U . . .
H60B H 0.399138 0.148693 0.595661 0.025 Uiso 1 1 calc R U . . .
C61 C 0.4611(4) 0.25048(13) 0.63436(9) 0.0273(6) Uani 1 1 d . . . . .
H61A H 0.606303 0.250234 0.627864 0.033 Uiso 1 1 calc R U . . .
H61B H 0.389731 0.272675 0.610433 0.033 Uiso 1 1 calc R U . . .
C62 C 0.4289(5) 0.29344(15) 0.68424(11) 0.0397(7) Uani 1 1 d . . . . .
H62A H 0.470716 0.343070 0.685731 0.048 Uiso 1 1 calc R U . . .
H62B H 0.514441 0.274899 0.707730 0.048 Uiso 1 1 calc R U . . .
C63 C 0.2093(5) 0.29108(14) 0.69785(11) 0.0412(7) Uani 1 1 d . . . . .
H63A H 0.125517 0.315163 0.677006 0.049 Uiso 1 1 calc R U . . .
H63B H 0.196172 0.316584 0.731473 0.049 Uiso 1 1 calc R U . . .
C64 C 0.1334(4) 0.21479(13) 0.69246(9) 0.0266(6) Uani 1 1 d . . . . .
H64A H 0.207220 0.192347 0.715894 0.032 Uiso 1 1 calc R U . . .
H64B H -0.011174 0.214691 0.699559 0.032 Uiso 1 1 calc R U . . .
B65 B 0.1729(4) 0.05080(13) 0.66968(9) 0.0161(5) Uani 1 1 d . . . . .
C66 C 0.1860(4) -0.02474(13) 0.72102(8) 0.0232(5) Uani 1 1 d . . . . .
C67 C 0.3981(3) -0.01598(12) 0.70128(8) 0.0190(5) Uani 1 1 d . . . . .
C68 C 0.1173(4) -0.10066(15) 0.71738(12) 0.0409(7) Uani 1 1 d . . . . .
H68A H -0.020257 -0.101556 0.728465 0.061 Uiso 1 1 calc R U . . .
H68B H 0.207108 -0.123264 0.737387 0.061 Uiso 1 1 calc R U . . .
H68C H 0.120824 -0.126207 0.683923 0.061 Uiso 1 1 calc R U . . .
C69 C 0.1595(4) 0.01859(17) 0.77133(9) 0.0370(7) Uani 1 1 d . . . . .
H69A H 0.202376 0.067547 0.772725 0.055 Uiso 1 1 calc R U . . .
H69B H 0.241329 -0.001193 0.794376 0.055 Uiso 1 1 calc R U . . .
H69C H 0.017563 0.017336 0.779314 0.055 Uiso 1 1 calc R U . . .
C70 C 0.4505(4) -0.07475(14) 0.65986(9) 0.0326(6) Uani 1 1 d . . . . .
H70A H 0.341493 -0.081331 0.635257 0.049 Uiso 1 1 calc R U . . .
H70B H 0.468499 -0.118603 0.671395 0.049 Uiso 1 1 calc R U . . .
H70C H 0.575461 -0.062387 0.646088 0.049 Uiso 1 1 calc R U . . .
C71 C 0.5686(4) -0.00288(14) 0.73881(9) 0.0253(5) Uani 1 1 d . . . . .
H71A H 0.695675 0.001904 0.723306 0.038 Uiso 1 1 calc R U . . .
H71B H 0.576156 -0.042681 0.755063 0.038 Uiso 1 1 calc R U . . .
H71C H 0.544190 0.040599 0.762334 0.038 Uiso 1 1 calc R U . . .
H5 H -0.395(5) 0.3202(17) 0.2580(12) 0.053(10) Uiso 1 1 d . . . . .
H2 H -0.449(5) 0.4490(18) 0.0177(12) 0.053(10) Uiso 1 1 d . . . . .
H13 H -0.448(6) -0.053(2) 0.5181(14) 0.070(13) Uiso 1 1 d . . . . .
H10 H -0.432(6) 0.7875(19) 0.7348(13) 0.064(11) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 6.00 -9.00 0.1360
0.00 -5.00 -4.00 0.0700
0.00 5.00 6.00 0.1220
-1.00 5.00 -9.00 0.2360
-3.00 3.00 -7.00 0.1200
-2.00 -4.00 9.00 0.2040
1.00 -3.00 6.00 0.1890
2.00 4.00 -7.00 0.2810
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
C1 O2 H2 112(2) . . ?
B12 O3 C13 106.98(17) . . ?
B12 O4 C14 107.17(17) . . ?
O1 C1 O2 122.7(2) . . ?
O1 C1 C2 123.3(2) . . ?
O2 C1 C2 114.05(19) . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 C3 118.87(18) . . ?
C1 C2 C5 117.65(19) . . ?
C3 C2 H2A 110.3 . . ?
C5 C2 H2A 110.3 . . ?
C5 C2 C3 87.54(16) . . ?
C2 C3 H3A 113.9 . . ?
C2 C3 H3B 113.9 . . ?
C2 C3 C4 88.43(16) . . ?
H3A C3 H3B 111.1 . . ?
C4 C3 H3A 113.9 . . ?
C4 C3 H3B 113.9 . . ?
C3 C4 B12 108.97(18) . . ?
C5 C4 C3 86.25(15) . . ?
C5 C4 B12 110.81(17) . . ?
C6 C4 C3 116.25(17) . . ?
C6 C4 C5 115.22(18) . . ?
C6 C4 B12 115.71(18) . . ?
C2 C5 C4 89.35(16) . . ?
C2 C5 H5A 113.8 . . ?
C2 C5 H5B 113.8 . . ?
C4 C5 H5A 113.8 . . ?
C4 C5 H5B 113.8 . . ?
H5A C5 H5B 111.0 . . ?
C4 C6 H6 107.0 . . ?
C7 C6 C4 113.04(18) . . ?
C7 C6 H6 107.0 . . ?
C7 C6 C11 110.18(19) . . ?
C11 C6 C4 112.18(18) . . ?
C11 C6 H6 107.0 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.5(2) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.2(2) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.2(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.1(2) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C6 C11 C10 111.3(2) . . ?
C6 C11 H11A 109.4 . . ?
C6 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O3 B12 O4 113.1(2) . . ?
O3 B12 C4 125.3(2) . . ?
O4 B12 C4 121.53(19) . . ?
O3 C13 C14 101.79(17) . . ?
O3 C13 C15 109.21(18) . . ?
O3 C13 C16 106.34(18) . . ?
C15 C13 C14 114.82(18) . . ?
C15 C13 C16 110.5(2) . . ?
C16 C13 C14 113.47(19) . . ?
O4 C14 C13 101.94(16) . . ?
O4 C14 C17 106.55(19) . . ?
O4 C14 C18 108.41(18) . . ?
C17 C14 C13 113.38(18) . . ?
C17 C14 C18 110.8(2) . . ?
C18 C14 C13 114.9(2) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O5 H5 108.0(19) . . ?
B30 O7 C31 106.96(17) . . ?
B30 O8 C32 106.73(17) . . ?
O5 C19 C20 115.0(2) . . ?
O6 C19 O5 122.9(2) . . ?
O6 C19 C20 122.1(2) . . ?
C19 C20 H20 111.0 . . ?
C19 C20 C21 117.7(2) . . ?
C19 C20 C23 116.15(19) . . ?
C21 C20 H20 111.0 . . ?
C21 C20 C23 88.07(17) . . ?
C23 C20 H20 111.0 . . ?
C20 C21 H21A 113.7 . . ?
C20 C21 H21B 113.7 . . ?
C20 C21 C22 89.71(17) . . ?
H21A C21 H21B 110.9 . . ?
C22 C21 H21A 113.7 . . ?
C22 C21 H21B 113.7 . . ?
C21 C22 C23 87.14(16) . . ?
C21 C22 B30 111.10(18) . . ?
C23 C22 B30 110.68(18) . . ?
C24 C22 C21 114.81(18) . . ?
C24 C22 C23 115.97(18) . . ?
C24 C22 B30 114.23(18) . . ?
C20 C23 H23A 113.9 . . ?
C20 C23 H23B 113.9 . . ?
C22 C23 C20 88.51(17) . . ?
C22 C23 H23A 113.9 . . ?
C22 C23 H23B 113.9 . . ?
H23A C23 H23B 111.1 . . ?
C22 C24 H24 107.1 . . ?
C25 C24 C22 111.79(19) . . ?
C25 C24 H24 107.1 . . ?
C29 C24 C22 113.43(18) . . ?
C29 C24 H24 107.1 . . ?
C29 C24 C25 110.1(2) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 111.7(2) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.4(2) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.3(2) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.1(2) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C24 C29 C28 111.5(2) . . ?
C24 C29 H29A 109.3 . . ?
C24 C29 H29B 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
O7 B30 O8 113.07(19) . . ?
O7 B30 C22 124.3(2) . . ?
O8 B30 C22 122.60(19) . . ?
O7 C31 C32 101.75(16) . . ?
O7 C31 C33 109.42(18) . . ?
O7 C31 C34 106.53(18) . . ?
C33 C31 C32 114.96(19) . . ?
C33 C31 C34 109.88(19) . . ?
C34 C31 C32 113.61(19) . . ?
O8 C32 C31 101.82(17) . . ?
O8 C32 C35 106.69(17) . . ?
O8 C32 C36 108.66(18) . . ?
C35 C32 C31 113.09(19) . . ?
C36 C32 C31 115.15(19) . . ?
C36 C32 C35 110.6(2) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O10 H10 115(2) . . ?
B47 O11 C48 106.88(17) . . ?
B47 O12 C49 106.37(17) . . ?
H01A C01N H01B 107.8 . . ?
C42 C01N H01A 109.1 . . ?
C42 C01N H01B 109.1 . . ?
C46 C01N H01A 109.1 . . ?
C46 C01N H01B 109.1 . . ?
C46 C01N C42 112.5(2) . . ?
O9 C37 O10 122.9(2) . . ?
O9 C37 C38 124.1(2) . . ?
O10 C37 C38 112.9(2) . . ?
C37 C38 H38 110.4 . . ?
C37 C38 C39 114.7(2) . . ?
C37 C38 C41 120.4(2) . . ?
C39 C38 H38 110.4 . . ?
C41 C38 H38 110.4 . . ?
C41 C38 C39 88.88(17) . . ?
C38 C39 H39A 114.0 . . ?
C38 C39 H39B 114.0 . . ?
C38 C39 C40 87.67(17) . . ?
H39A C39 H39B 111.2 . . ?
C40 C39 H39A 114.0 . . ?
C40 C39 H39B 114.0 . . ?
C39 C40 C41 87.44(16) . . ?
C39 C40 B47 107.41(18) . . ?
C41 C40 B47 112.32(19) . . ?
C42 C40 C39 118.99(19) . . ?
C42 C40 C41 119.15(19) . . ?
C42 C40 B47 109.64(18) . . ?
C38 C41 C40 88.54(17) . . ?
C38 C41 H41A 113.9 . . ?
C38 C41 H41B 113.9 . . ?
C40 C41 H41A 113.9 . . ?
C40 C41 H41B 113.9 . . ?
H41A C41 H41B 111.1 . . ?
C01N C42 C40 108.89(19) . . ?
C01N C42 H42 107.4 . . ?
C40 C42 H42 107.4 . . ?
C43 C42 C01N 109.64(19) . . ?
C43 C42 C40 115.73(19) . . ?
C43 C42 H42 107.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C42 C43 C44 111.4(2) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.4(2) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 C44 110.8(2) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C01N C46 H46A 109.5 . . ?
C01N C46 H46B 109.5 . . ?
C45 C46 C01N 110.5(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
O11 B47 O12 113.4(2) . . ?
O11 B47 C40 121.9(2) . . ?
O12 B47 C40 124.6(2) . . ?
O11 C48 C49 101.72(16) . . ?
O11 C48 C50 106.66(19) . . ?
O11 C48 C51 108.95(19) . . ?
C50 C48 C49 113.0(2) . . ?
C51 C48 C49 114.79(19) . . ?
C51 C48 C50 110.9(2) . . ?
O12 C49 C48 101.99(16) . . ?
O12 C49 C52 109.40(18) . . ?
O12 C49 C53 106.47(17) . . ?
C52 C49 C48 114.84(19) . . ?
C52 C49 C53 109.8(2) . . ?
C53 C49 C48 113.69(19) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 O13 H13 111(3) . . ?
B65 O15 C66 107.19(17) . . ?
B65 O16 C67 106.86(17) . . ?
O13 C54 C55 113.9(2) . . ?
O14 C54 O13 122.9(2) . . ?
O14 C54 C55 123.2(2) . . ?
C54 C55 H55 110.5 . . ?
C54 C55 C56 118.72(19) . . ?
C54 C55 C58 117.19(19) . . ?
C56 C55 H55 110.5 . . ?
C58 C55 H55 110.5 . . ?
C58 C55 C56 87.70(16) . . ?
C55 C56 H56A 113.9 . . ?
C55 C56 H56B 113.9 . . ?
C55 C56 C57 88.65(16) . . ?
H56A C56 H56B 111.1 . . ?
C57 C56 H56A 113.9 . . ?
C57 C56 H56B 113.9 . . ?
C56 C57 B65 108.69(18) . . ?
C58 C57 C56 86.58(16) . . ?
C58 C57 B65 111.01(17) . . ?
C59 C57 C56 115.90(17) . . ?
C59 C57 C58 115.58(18) . . ?
C59 C57 B65 115.55(18) . . ?
C55 C58 C57 89.20(16) . . ?
C55 C58 H58A 113.8 . . ?
C55 C58 H58B 113.8 . . ?
C57 C58 H58A 113.8 . . ?
C57 C58 H58B 113.8 . . ?
H58A C58 H58B 111.0 . . ?
C57 C59 H59 107.1 . . ?
C60 C59 C57 112.43(18) . . ?
C60 C59 H59 107.1 . . ?
C64 C59 C57 112.32(18) . . ?
C64 C59 H59 107.1 . . ?
C64 C59 C60 110.39(19) . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 C59 111.43(19) . . ?
C61 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C60 111.2(2) . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C61 C62 C63 111.8(2) . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C62 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
C62 C63 C64 111.0(2) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C59 C64 C63 111.2(2) . . ?
C59 C64 H64A 109.4 . . ?
C59 C64 H64B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
O15 B65 C57 121.19(19) . . ?
O16 B65 O15 113.2(2) . . ?
O16 B65 C57 125.5(2) . . ?
O15 C66 C67 102.26(17) . . ?
O15 C66 C68 108.13(19) . . ?
O15 C66 C69 106.4(2) . . ?
C68 C66 C67 114.7(2) . . ?
C68 C66 C69 110.8(2) . . ?
C69 C66 C67 113.7(2) . . ?
O16 C67 C66 101.69(17) . . ?
O16 C67 C70 106.12(18) . . ?
O16 C67 C71 109.06(18) . . ?
C70 C67 C66 113.8(2) . . ?
C70 C67 C71 110.3(2) . . ?
C71 C67 C66 114.99(19) . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 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
O1 C1 1.225(3) . ?
O2 C1 1.316(3) . ?
O2 H2 0.81(4) . ?
O3 B12 1.366(3) . ?
O3 C13 1.466(3) . ?
O4 B12 1.367(3) . ?
O4 C14 1.462(3) . ?
C1 C2 1.491(3) . ?
C2 H2A 1.0000 . ?
C2 C3 1.553(3) . ?
C2 C5 1.542(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.574(3) . ?
C4 C5 1.558(3) . ?
C4 C6 1.530(3) . ?
C4 B12 1.585(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.527(3) . ?
C6 C11 1.529(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.533(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.560(3) . ?
C13 C15 1.513(3) . ?
C13 C16 1.515(3) . ?
C14 C17 1.514(3) . ?
C14 C18 1.517(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O5 C19 1.312(3) . ?
O5 H5 0.97(3) . ?
O6 C19 1.225(3) . ?
O7 B30 1.367(3) . ?
O7 C31 1.464(3) . ?
O8 B30 1.369(3) . ?
O8 C32 1.467(2) . ?
C19 C20 1.495(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.531(3) . ?
C20 C23 1.563(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.560(3) . ?
C22 C23 1.561(3) . ?
C22 C24 1.532(3) . ?
C22 B30 1.583(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(3) . ?
C24 C29 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.527(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.514(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.530(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.557(3) . ?
C31 C33 1.514(3) . ?
C31 C34 1.522(3) . ?
C32 C35 1.522(3) . ?
C32 C36 1.512(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O9 C37 1.228(3) . ?
O10 C37 1.315(3) . ?
O10 H10 0.89(4) . ?
O11 B47 1.367(3) . ?
O11 C48 1.462(3) . ?
O12 B47 1.368(3) . ?
O12 C49 1.466(3) . ?
C01N H01A 0.9900 . ?
C01N H01B 0.9900 . ?
C01N C42 1.530(3) . ?
C01N C46 1.527(3) . ?
C37 C38 1.488(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.560(3) . ?
C38 C41 1.531(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.564(3) . ?
C40 C41 1.569(3) . ?
C40 C42 1.542(3) . ?
C40 B47 1.574(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 1.0000 . ?
C42 C43 1.516(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.530(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.521(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.513(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C49 1.558(3) . ?
C48 C50 1.518(3) . ?
C48 C51 1.516(3) . ?
C49 C52 1.515(3) . ?
C49 C53 1.521(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O13 C54 1.310(3) . ?
O13 H13 0.76(4) . ?
O14 C54 1.225(3) . ?
O15 B65 1.366(3) . ?
O15 C66 1.461(3) . ?
O16 B65 1.364(3) . ?
O16 C67 1.465(3) . ?
C54 C55 1.498(3) . ?
C55 H55 1.0000 . ?
C55 C56 1.547(3) . ?
C55 C58 1.546(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.570(3) . ?
C57 C58 1.555(3) . ?
C57 C59 1.533(3) . ?
C57 B65 1.582(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59 1.0000 . ?
C59 C60 1.530(3) . ?
C59 C64 1.525(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.529(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.514(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.527(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.532(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C67 1.558(3) . ?
C66 C68 1.517(3) . ?
C66 C69 1.521(4) . ?
C67 C70 1.513(3) . ?
C67 C71 1.514(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O9 0.97(3) 1.68(3) 2.643(2) 174(3) 2_466 yes
O2 H2 O1 0.81(4) 1.86(4) 2.663(2) 173(3) 2_465 yes
O13 H13 O14 0.76(4) 1.92(4) 2.654(2) 161(4) 2_456 yes
O10 H10 O6 0.89(4) 1.73(4) 2.611(2) 171(4) 2_466 yes
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
O1 C1 C2 C3 -52.5(3) . . . . ?
O1 C1 C2 C5 51.0(3) . . . . ?
O2 C1 C2 C3 128.5(2) . . . . ?
O2 C1 C2 C5 -128.0(2) . . . . ?
O3 C13 C14 O4 29.3(2) . . . . ?
O3 C13 C14 C17 -84.8(2) . . . . ?
O3 C13 C14 C18 146.32(19) . . . . ?
C1 C2 C3 C4 142.2(2) . . . . ?
C1 C2 C5 C4 -143.49(19) . . . . ?
C2 C3 C4 C5 -21.53(16) . . . . ?
C2 C3 C4 C6 -137.88(19) . . . . ?
C2 C3 C4 B12 89.20(19) . . . . ?
C3 C2 C5 C4 -21.95(16) . . . . ?
C3 C4 C5 C2 21.67(16) . . . . ?
C3 C4 C6 C7 -63.2(2) . . . . ?
C3 C4 C6 C11 171.46(19) . . . . ?
C3 C4 B12 O3 87.7(3) . . . . ?
C3 C4 B12 O4 -88.4(2) . . . . ?
C4 C6 C7 C8 177.51(19) . . . . ?
C4 C6 C11 C10 -177.3(2) . . . . ?
C5 C2 C3 C4 21.73(16) . . . . ?
C5 C4 C6 C7 -161.93(18) . . . . ?
C5 C4 C6 C11 72.7(2) . . . . ?
C5 C4 B12 O3 -179.1(2) . . . . ?
C5 C4 B12 O4 4.9(3) . . . . ?
C6 C4 C5 C2 139.00(18) . . . . ?
C6 C4 B12 O3 -45.5(3) . . . . ?
C6 C4 B12 O4 138.4(2) . . . . ?
C6 C7 C8 C9 56.3(3) . . . . ?
C7 C6 C11 C10 55.8(3) . . . . ?
C7 C8 C9 C10 -55.5(3) . . . . ?
C8 C9 C10 C11 55.2(3) . . . . ?
C9 C10 C11 C6 -55.7(3) . . . . ?
C11 C6 C7 C8 -56.1(3) . . . . ?
B12 O3 C13 C14 -24.9(2) . . . . ?
B12 O3 C13 C15 -146.70(19) . . . . ?
B12 O3 C13 C16 94.1(2) . . . . ?
B12 O4 C14 C13 -24.1(2) . . . . ?
B12 O4 C14 C17 95.0(2) . . . . ?
B12 O4 C14 C18 -145.6(2) . . . . ?
B12 C4 C5 C2 -87.21(19) . . . . ?
B12 C4 C6 C7 66.6(2) . . . . ?
B12 C4 C6 C11 -58.8(3) . . . . ?
C13 O3 B12 O4 11.0(2) . . . . ?
C13 O3 B12 C4 -165.3(2) . . . . ?
C14 O4 B12 O3 9.4(3) . . . . ?
C14 O4 B12 C4 -174.09(19) . . . . ?
C15 C13 C14 O4 147.15(19) . . . . ?
C15 C13 C14 C17 33.0(3) . . . . ?
C15 C13 C14 C18 -95.9(2) . . . . ?
C16 C13 C14 O4 -84.5(2) . . . . ?
C16 C13 C14 C17 161.4(2) . . . . ?
C16 C13 C14 C18 32.5(3) . . . . ?
O5 C19 C20 C21 -161.4(2) . . . . ?
O5 C19 C20 C23 96.2(2) . . . . ?
O6 C19 C20 C21 20.7(3) . . . . ?
O6 C19 C20 C23 -81.7(3) . . . . ?
O7 C31 C32 O8 -30.4(2) . . . . ?
O7 C31 C32 C35 83.7(2) . . . . ?
O7 C31 C32 C36 -147.70(18) . . . . ?
C19 C20 C21 C22 -138.0(2) . . . . ?
C19 C20 C23 C22 139.4(2) . . . . ?
C20 C21 C22 C23 19.35(16) . . . . ?
C20 C21 C22 C24 136.73(19) . . . . ?
C20 C21 C22 B30 -91.7(2) . . . . ?
C21 C20 C23 C22 19.30(16) . . . . ?
C21 C22 C23 C20 -18.94(16) . . . . ?
C21 C22 C24 C25 70.3(2) . . . . ?
C21 C22 C24 C29 -164.47(19) . . . . ?
C21 C22 B30 O7 159.5(2) . . . . ?
C21 C22 B30 O8 -18.1(3) . . . . ?
C22 C24 C25 C26 -177.5(2) . . . . ?
C22 C24 C29 C28 178.01(19) . . . . ?
C23 C20 C21 C22 -19.31(16) . . . . ?
C23 C22 C24 C25 169.77(19) . . . . ?
C23 C22 C24 C29 -65.0(2) . . . . ?
C23 C22 B30 O7 64.4(3) . . . . ?
C23 C22 B30 O8 -113.2(2) . . . . ?
C24 C22 C23 C20 -135.24(19) . . . . ?
C24 C22 B30 O7 -68.7(3) . . . . ?
C24 C22 B30 O8 113.7(2) . . . . ?
C24 C25 C26 C27 -55.4(3) . . . . ?
C25 C24 C29 C28 -55.9(3) . . . . ?
C25 C26 C27 C28 55.0(3) . . . . ?
C26 C27 C28 C29 -55.3(3) . . . . ?
C27 C28 C29 C24 56.2(3) . . . . ?
C29 C24 C25 C26 55.4(3) . . . . ?
B30 O7 C31 C32 25.4(2) . . . . ?
B30 O7 C31 C33 147.44(19) . . . . ?
B30 O7 C31 C34 -93.8(2) . . . . ?
B30 O8 C32 C31 25.2(2) . . . . ?
B30 O8 C32 C35 -93.5(2) . . . . ?
B30 O8 C32 C36 147.2(2) . . . . ?
B30 C22 C23 C20 92.55(19) . . . . ?
B30 C22 C24 C25 -59.7(2) . . . . ?
B30 C22 C24 C29 65.5(2) . . . . ?
C31 O7 B30 O8 -10.7(3) . . . . ?
C31 O7 B30 C22 171.5(2) . . . . ?
C32 O8 B30 O7 -10.4(3) . . . . ?
C32 O8 B30 C22 167.5(2) . . . . ?
C33 C31 C32 O8 -148.48(18) . . . . ?
C33 C31 C32 C35 -34.4(3) . . . . ?
C33 C31 C32 C36 94.2(2) . . . . ?
C34 C31 C32 O8 83.7(2) . . . . ?
C34 C31 C32 C35 -162.19(19) . . . . ?
C34 C31 C32 C36 -33.6(3) . . . . ?
O9 C37 C38 C39 -96.4(3) . . . . ?
O9 C37 C38 C41 7.8(4) . . . . ?
O10 C37 C38 C39 80.5(3) . . . . ?
O10 C37 C38 C41 -175.4(2) . . . . ?
O11 C48 C49 O12 -30.3(2) . . . . ?
O11 C48 C49 C52 -148.53(19) . . . . ?
O11 C48 C49 C53 83.9(2) . . . . ?
C01N C42 C43 C44 55.4(3) . . . . ?
C37 C38 C39 C40 143.8(2) . . . . ?
C37 C38 C41 C40 -138.8(2) . . . . ?
C38 C39 C40 C41 -20.15(16) . . . . ?
C38 C39 C40 C42 -142.3(2) . . . . ?
C38 C39 C40 B47 92.46(19) . . . . ?
C39 C38 C41 C40 -20.57(16) . . . . ?
C39 C40 C41 C38 20.54(17) . . . . ?
C39 C40 C42 C01N 169.7(2) . . . . ?
C39 C40 C42 C43 45.7(3) . . . . ?
C39 C40 B47 O11 83.7(3) . . . . ?
C39 C40 B47 O12 -93.4(3) . . . . ?
C40 C42 C43 C44 179.0(2) . . . . ?
C41 C38 C39 C40 20.64(16) . . . . ?
C41 C40 C42 C01N 65.2(3) . . . . ?
C41 C40 C42 C43 -58.8(3) . . . . ?
C41 C40 B47 O11 178.2(2) . . . . ?
C41 C40 B47 O12 1.1(3) . . . . ?
C42 C01N C46 C45 56.1(3) . . . . ?
C42 C40 C41 C38 142.6(2) . . . . ?
C42 C40 B47 O11 -47.0(3) . . . . ?
C42 C40 B47 O12 136.0(2) . . . . ?
C42 C43 C44 C45 -56.8(3) . . . . ?
C43 C44 C45 C46 56.4(3) . . . . ?
C44 C45 C46 C01N -55.5(3) . . . . ?
C46 C01N C42 C40 176.8(2) . . . . ?
C46 C01N C42 C43 -55.7(3) . . . . ?
B47 O11 C48 C49 25.0(2) . . . . ?
B47 O11 C48 C50 -93.6(2) . . . . ?
B47 O11 C48 C51 146.6(2) . . . . ?
B47 O12 C49 C48 25.4(2) . . . . ?
B47 O12 C49 C52 147.4(2) . . . . ?
B47 O12 C49 C53 -94.0(2) . . . . ?
B47 C40 C41 C38 -87.2(2) . . . . ?
B47 C40 C42 C01N -66.2(2) . . . . ?
B47 C40 C42 C43 169.8(2) . . . . ?
C48 O11 B47 O12 -10.1(3) . . . . ?
C48 O11 B47 C40 172.5(2) . . . . ?
C49 O12 B47 O11 -10.9(2) . . . . ?
C49 O12 B47 C40 166.4(2) . . . . ?
C50 C48 C49 O12 83.6(2) . . . . ?
C50 C48 C49 C52 -34.6(3) . . . . ?
C50 C48 C49 C53 -162.2(2) . . . . ?
C51 C48 C49 O12 -147.79(19) . . . . ?
C51 C48 C49 C52 94.0(2) . . . . ?
C51 C48 C49 C53 -33.6(3) . . . . ?
O13 C54 C55 C56 133.2(2) . . . . ?
O13 C54 C55 C58 -123.5(2) . . . . ?
O14 C54 C55 C56 -47.9(3) . . . . ?
O14 C54 C55 C58 55.4(3) . . . . ?
O15 C66 C67 O16 28.8(2) . . . . ?
O15 C66 C67 C70 -84.9(2) . . . . ?
O15 C66 C67 C71 146.4(2) . . . . ?
C54 C55 C56 C57 141.0(2) . . . . ?
C54 C55 C58 C57 -142.53(19) . . . . ?
C55 C56 C57 C58 -20.89(16) . . . . ?
C55 C56 C57 C59 -137.75(19) . . . . ?
C55 C56 C57 B65 90.15(19) . . . . ?
C56 C55 C58 C57 -21.20(16) . . . . ?
C56 C57 C58 C55 20.90(16) . . . . ?
C56 C57 C59 C60 -62.4(2) . . . . ?
C56 C57 C59 C64 172.36(19) . . . . ?
C56 C57 B65 O15 -87.8(2) . . . . ?
C56 C57 B65 O16 87.7(3) . . . . ?
C57 C59 C60 C61 177.49(19) . . . . ?
C57 C59 C64 C63 -177.3(2) . . . . ?
C58 C55 C56 C57 21.00(16) . . . . ?
C58 C57 C59 C60 -161.56(19) . . . . ?
C58 C57 C59 C64 73.2(2) . . . . ?
C58 C57 B65 O15 5.8(3) . . . . ?
C58 C57 B65 O16 -178.7(2) . . . . ?
C59 C57 C58 C55 138.07(19) . . . . ?
C59 C57 B65 O15 139.9(2) . . . . ?
C59 C57 B65 O16 -44.6(3) . . . . ?
C59 C60 C61 C62 55.5(3) . . . . ?
C60 C59 C64 C63 56.3(3) . . . . ?
C60 C61 C62 C63 -54.7(3) . . . . ?
C61 C62 C63 C64 54.7(3) . . . . ?
C62 C63 C64 C59 -55.6(3) . . . . ?
C64 C59 C60 C61 -56.2(3) . . . . ?
B65 O15 C66 C67 -22.3(2) . . . . ?
B65 O15 C66 C68 -143.6(2) . . . . ?
B65 O15 C66 C69 97.3(2) . . . . ?
B65 O16 C67 C66 -25.8(2) . . . . ?
B65 O16 C67 C70 93.5(2) . . . . ?
B65 O16 C67 C71 -147.65(19) . . . . ?
B65 C57 C58 C55 -87.82(19) . . . . ?
B65 C57 C59 C60 66.4(2) . . . . ?
B65 C57 C59 C64 -58.8(3) . . . . ?
C66 O15 B65 O16 6.8(3) . . . . ?
C66 O15 B65 C57 -177.2(2) . . . . ?
C67 O16 B65 O15 13.2(3) . . . . ?
C67 O16 B65 C57 -162.6(2) . . . . ?
C68 C66 C67 O16 145.5(2) . . . . ?
C68 C66 C67 C70 31.9(3) . . . . ?
C68 C66 C67 C71 -96.8(3) . . . . ?
C69 C66 C67 O16 -85.5(2) . . . . ?
C69 C66 C67 C70 160.9(2) . . . . ?
C69 C66 C67 C71 32.2(3) . . . . ?
