#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/00/4500046.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_4500046
loop_
_publ_author_name
'Emilie Voisin'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Crystal Structures of Spiroborates Derived from 2,2'-Dihydroxybiphenyl
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              308
_journal_page_last               318
_journal_paper_doi               10.1021/cg700803k
_journal_volume                  8
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C24 H16 B O4, C8 H12 N, 2(C H4 O)'
_chemical_formula_sum            'C34 H36 B N O6'
_chemical_formula_weight         565.45
_space_group_IT_number           3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.137(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5833(3)
_cell_length_b                   12.0045(2)
_cell_length_c                   17.6323(3)
_cell_measurement_reflns_used    20798
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.75
_cell_measurement_theta_min      2.58
_cell_volume                     2993.32(10)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40206
_diffrn_reflns_theta_full        68.79
_diffrn_reflns_theta_max         68.79
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -0.27
_diffrn_standards_number         267
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.8600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), XXXX Friedel Pairs'
_refine_ls_abs_structure_Flack   0.06(14)
_refine_ls_extinction_coef       0.00104(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         10427
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0902P)²+0.2564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                9616
_reflns_number_total             10427
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw993
_cod_original_sg_symbol_H-M      P2
_cod_database_code               4500046
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.5000 0.9723(3) 0.0000 0.0323(6) Uani 1 2 d S
O1 O 0.58409(8) 1.03959(11) 0.03196(7) 0.0357(3) Uani 1 1 d .
O2 O 0.49221(8) 0.90355(11) 0.06697(6) 0.0346(3) Uani 1 1 d .
C10 C 0.60178(13) 1.13171(16) -0.00848(10) 0.0344(4) Uani 1 1 d .
C11 C 0.54234(13) 1.22448(17) -0.01656(10) 0.0365(4) Uani 1 1 d .
C12 C 0.56524(15) 1.31800(19) -0.05490(11) 0.0433(5) Uani 1 1 d .
H12 H 0.5247 1.3811 -0.0621 0.052 Uiso 1 1 calc R
C13 C 0.64717(16) 1.3206(2) -0.08305(12) 0.0483(5) Uani 1 1 d .
H13 H 0.6621 1.3848 -0.1092 0.058 Uiso 1 1 calc R
C14 C 0.70606(14) 1.22852(19) -0.07235(11) 0.0437(5) Uani 1 1 d .
H14 H 0.7622 1.2301 -0.0906 0.052 Uiso 1 1 calc R
C15 C 0.68407(13) 1.13466(19) -0.03554(10) 0.0398(4) Uani 1 1 d .
H15 H 0.7249 1.0719 -0.0286 0.048 Uiso 1 1 calc R
C20 C 0.43327(12) 0.81304(17) 0.05410(9) 0.0330(4) Uani 1 1 d .
C21 C 0.45634(12) 0.71937(17) 0.01465(9) 0.0349(4) Uani 1 1 d .
C22 C 0.39679(15) 0.62769(18) 0.00537(11) 0.0423(5) Uani 1 1 d .
H22 H 0.4108 0.5643 -0.0220 0.051 Uiso 1 1 calc R
C23 C 0.31693(15) 0.6265(2) 0.03534(12) 0.0483(5) Uani 1 1 d .
H23 H 0.2773 0.5626 0.0288 0.058 Uiso 1 1 calc R
C24 C 0.29553(14) 0.71908(19) 0.07490(11) 0.0448(5) Uani 1 1 d .
H24 H 0.2412 0.7188 0.0956 0.054 Uiso 1 1 calc R
C25 C 0.35387(14) 0.81248(19) 0.08422(10) 0.0407(4) Uani 1 1 d .
H25 H 0.3392 0.8759 0.1113 0.049 Uiso 1 1 calc R
B2 B 0.0000 0.1159(3) 0.5000 0.0324(6) Uani 1 2 d S
O3 O 0.00676(8) 0.18372(11) 0.43255(6) 0.0347(3) Uani 1 1 d .
O4 O 0.08459(8) 0.04801(11) 0.53074(7) 0.0335(3) Uani 1 1 d .
C30 C 0.06585(13) 0.27450(17) 0.44522(10) 0.0345(4) Uani 1 1 d .
C31 C 0.04355(12) 0.36680(17) 0.48521(10) 0.0358(4) Uani 1 1 d .
C32 C 0.10382(14) 0.45968(19) 0.49501(12) 0.0435(5) Uani 1 1 d .
H32 H 0.0900 0.5230 0.5226 0.052 Uiso 1 1 calc R
C33 C 0.18291(15) 0.4600(2) 0.46507(12) 0.0476(5) Uani 1 1 d .
H33 H 0.2234 0.5231 0.4721 0.057 Uiso 1 1 calc R
C34 C 0.20306(14) 0.3680(2) 0.42474(11) 0.0470(5) Uani 1 1 d .
H34 H 0.2573 0.3684 0.4039 0.056 Uiso 1 1 calc R
C35 C 0.14511(14) 0.27557(19) 0.41449(10) 0.0401(4) Uani 1 1 d .
H35 H 0.1593 0.2128 0.3865 0.048 Uiso 1 1 calc R
C40 C 0.10143(12) -0.04406(16) 0.49030(10) 0.0337(4) Uani 1 1 d .
C41 C 0.04147(12) -0.13709(17) 0.48263(10) 0.0355(4) Uani 1 1 d .
C42 C 0.06438(14) -0.2307(2) 0.44404(12) 0.0439(5) Uani 1 1 d .
H42 H 0.0232 -0.2932 0.4364 0.053 Uiso 1 1 calc R
C43 C 0.14516(15) -0.2349(2) 0.41670(12) 0.0489(5) Uani 1 1 d .
H43 H 0.1591 -0.2995 0.3905 0.059 Uiso 1 1 calc R
C44 C 0.20597(15) -0.1441(2) 0.42762(12) 0.0474(5) Uani 1 1 d .
H44 H 0.2628 -0.1474 0.4105 0.057 Uiso 1 1 calc R
C45 C 0.18365(13) -0.04840(18) 0.46367(11) 0.0394(4) Uani 1 1 d .
H45 H 0.2246 0.0142 0.4702 0.047 Uiso 1 1 calc R
B3 B 0.5000 -0.0563(3) 0.5000 0.0353(6) Uani 1 2 d S
O5 O 0.41356(9) 0.01027(12) 0.47716(8) 0.0408(3) Uani 1 1 d .
O6 O 0.51842(9) -0.12462(11) 0.43586(7) 0.0374(3) Uani 1 1 d .
C50 C 0.41121(13) 0.10200(18) 0.43222(12) 0.0420(5) Uani 1 1 d .
C51 C 0.46780(15) 0.19531(19) 0.46054(13) 0.0473(5) Uani 1 1 d .
C52 C 0.45971(18) 0.2887(2) 0.41137(16) 0.0594(7) Uani 1 1 d .
H52 H 0.4987 0.3517 0.4286 0.071 Uiso 1 1 calc R
C53 C 0.3970(2) 0.2919(2) 0.33883(17) 0.0671(8) Uani 1 1 d .
H53 H 0.3934 0.3560 0.3066 0.081 Uiso 1 1 calc R
C54 C 0.33923(19) 0.2005(2) 0.31343(15) 0.0623(7) Uani 1 1 d .
H54 H 0.2947 0.2025 0.2641 0.075 Uiso 1 1 calc R
C55 C 0.34657(16) 0.1066(2) 0.35996(12) 0.0502(5) Uani 1 1 d .
H55 H 0.3068 0.0444 0.3423 0.060 Uiso 1 1 calc R
C60 C 0.46295(13) -0.21557(17) 0.41132(10) 0.0359(4) Uani 1 1 d .
C61 C 0.46764(13) -0.30854(18) 0.46041(10) 0.0369(4) Uani 1 1 d .
C62 C 0.41118(14) -0.40054(19) 0.43151(12) 0.0439(5) Uani 1 1 d .
H62 H 0.4122 -0.4637 0.4642 0.053 Uiso 1 1 calc R
C63 C 0.35402(15) -0.4018(2) 0.35666(12) 0.0491(5) Uani 1 1 d .
H63 H 0.3152 -0.4646 0.3386 0.059 Uiso 1 1 calc R
C64 C 0.35318(15) -0.3112(2) 0.30770(12) 0.0493(5) Uani 1 1 d .
H64 H 0.3156 -0.3131 0.2554 0.059 Uiso 1 1 calc R
C65 C 0.40710(14) -0.2181(2) 0.33506(11) 0.0437(5) Uani 1 1 d .
H65 H 0.4060 -0.1558 0.3017 0.052 Uiso 1 1 calc R
B4 B 0.0000 0.1371(3) 0.0000 0.0372(7) Uani 1 2 d S
O7 O -0.01730(9) 0.20640(12) 0.06438(7) 0.0382(3) Uani 1 1 d .
O8 O 0.08636(8) 0.07152(12) 0.02214(7) 0.0386(3) Uani 1 1 d .
C70 C 0.03755(13) 0.29805(17) 0.08883(10) 0.0365(4) Uani 1 1 d .
C71 C 0.03245(13) 0.39069(17) 0.03954(11) 0.0376(4) Uani 1 1 d .
C72 C 0.08825(15) 0.4832(2) 0.06827(12) 0.0458(5) Uani 1 1 d .
H72 H 0.0869 0.5463 0.0355 0.055 Uiso 1 1 calc R
C73 C 0.14540(15) 0.4849(2) 0.14350(13) 0.0506(5) Uani 1 1 d .
H73 H 0.1835 0.5482 0.1617 0.061 Uiso 1 1 calc R
C74 C 0.14690(16) 0.3945(2) 0.19211(12) 0.0503(5) Uani 1 1 d .
H74 H 0.1847 0.3963 0.2443 0.060 Uiso 1 1 calc R
C75 C 0.09324(15) 0.30092(19) 0.16477(11) 0.0432(5) Uani 1 1 d .
H75 H 0.0946 0.2385 0.1982 0.052 Uiso 1 1 calc R
C80 C 0.08820(14) -0.02037(18) 0.06782(11) 0.0409(5) Uani 1 1 d .
C81 C 0.03190(14) -0.11311(18) 0.03992(12) 0.0441(5) Uani 1 1 d .
C82 C 0.03821(17) -0.2061(2) 0.08908(15) 0.0558(6) Uani 1 1 d .
H82 H -0.0003 -0.2694 0.0715 0.067 Uiso 1 1 calc R
C83 C 0.09939(18) -0.2074(2) 0.16260(15) 0.0617(7) Uani 1 1 d .
H83 H 0.1017 -0.2705 0.1955 0.074 Uiso 1 1 calc R
C84 C 0.15676(18) -0.1176(2) 0.18801(14) 0.0592(6) Uani 1 1 d .
H84 H 0.2002 -0.1196 0.2378 0.071 Uiso 1 1 calc R
C85 C 0.15143(15) -0.0233(2) 0.14080(12) 0.0496(5) Uani 1 1 d .
H85 H 0.1911 0.0389 0.1586 0.060 Uiso 1 1 calc R
C90 C 0.65199(14) 0.7126(2) 0.28968(11) 0.0467(5) Uani 1 1 d .
C91 C 0.59880(18) 0.6809(2) 0.21775(13) 0.0635(6) Uani 1 1 d .
H91 H 0.5926 0.7299 0.1745 0.076 Uiso 1 1 calc R
C92 C 0.5544(2) 0.5795(3) 0.20738(17) 0.0808(9) Uani 1 1 d .
H92 H 0.5158 0.5599 0.1576 0.097 Uiso 1 1 calc R
C93 C 0.5655(2) 0.5060(3) 0.26882(19) 0.0785(8) Uani 1 1 d .
H93 H 0.5382 0.4338 0.2608 0.094 Uiso 1 1 calc R
C94 C 0.6159(3) 0.5374(3) 0.34116(19) 0.0895(10) Uani 1 1 d .
H94 H 0.6221 0.4881 0.3843 0.107 Uiso 1 1 calc R
C95 C 0.6581(2) 0.6413(3) 0.35173(15) 0.0782(8) Uani 1 1 d .
H95 H 0.6917 0.6637 0.4026 0.094 Uiso 1 1 calc R
C96 C 0.70108(14) 0.82386(19) 0.29931(11) 0.0488(5) Uani 1 1 d .
H96 H 0.6981 0.8536 0.2458 0.059 Uiso 1 1 calc R
N97 N 0.65039(13) 0.90519(17) 0.33945(10) 0.0475(4) Uani 1 1 d .
H97A H 0.5946 0.9250 0.3063 0.071 Uiso 1 1 calc R
H97B H 0.6869 0.9668 0.3534 0.071 Uiso 1 1 calc R
H97C H 0.6389 0.8730 0.3829 0.071 Uiso 1 1 calc R
C97 C 0.80374(16) 0.8181(3) 0.34219(18) 0.0782(8) Uani 1 1 d .
H97D H 0.8091 0.7896 0.3952 0.117 Uiso 1 1 calc R
H97E H 0.8316 0.8927 0.3451 0.117 Uiso 1 1 calc R
H97F H 0.8373 0.7682 0.3142 0.117 Uiso 1 1 calc R
C100 C 0.83783(15) 0.3739(2) 0.17955(11) 0.0477(5) Uani 1 1 d .
C101 C 0.8377(2) 0.4644(3) 0.13354(15) 0.0754(8) Uani 1 1 d .
H101 H 0.8040 0.4616 0.0802 0.090 Uiso 1 1 calc R
C102 C 0.8858(3) 0.5607(3) 0.1626(2) 0.0939(10) Uani 1 1 d .
H102 H 0.8844 0.6229 0.1290 0.113 Uiso 1 1 calc R
C103 C 0.9348(2) 0.5675(3) 0.23851(18) 0.0767(8) Uani 1 1 d .
H103 H 0.9656 0.6346 0.2590 0.092 Uiso 1 1 calc R
C104 C 0.9388(2) 0.4754(3) 0.28470(18) 0.0836(9) Uani 1 1 d .
H104 H 0.9754 0.4774 0.3373 0.100 Uiso 1 1 calc R
C105 C 0.8905(2) 0.3795(2) 0.25599(15) 0.0754(8) Uani 1 1 d .
H105 H 0.8935 0.3165 0.2892 0.090 Uiso 1 1 calc R
C106 C 0.78151(13) 0.27160(19) 0.14602(11) 0.0481(4) Uani 1 1 d .
H106 H 0.7505 0.2870 0.0899 0.058 Uiso 1 1 calc R
N107 N 0.84503(11) 0.17299(16) 0.14904(9) 0.0417(4) Uani 1 1 d .
H10A H 0.8827 0.1836 0.1155 0.063 Uiso 1 1 calc R
H10B H 0.8094 0.1107 0.1350 0.063 Uiso 1 1 calc R
H10C H 0.8816 0.1647 0.1985 0.063 Uiso 1 1 calc R
C107 C 0.70446(17) 0.2416(3) 0.18727(15) 0.0665(7) Uani 1 1 d .
H10D H 0.7335 0.2222 0.2418 0.100 Uiso 1 1 calc R
H10E H 0.6682 0.1779 0.1609 0.100 Uiso 1 1 calc R
H10F H 0.6621 0.3054 0.1856 0.100 Uiso 1 1 calc R
O110 O 0.25247(10) 0.10934(15) 0.63169(8) 0.0502(4) Uani 1 1 d .
H110 H 0.1988 0.0980 0.6020 0.075 Uiso 1 1 calc R
C110 C 0.29635(18) 0.1993(3) 0.60255(13) 0.0644(7) Uani 1 1 d .
H11A H 0.2552 0.2649 0.5966 0.097 Uiso 1 1 calc R
H11B H 0.3073 0.1791 0.5516 0.097 Uiso 1 1 calc R
H11C H 0.3569 0.2162 0.6392 0.097 Uiso 1 1 calc R
O120 O 0.74728(10) 0.96601(15) 0.13324(8) 0.0529(4) Uani 1 1 d .
H120 H 0.6952 0.9772 0.1011 0.079 Uiso 1 1 calc R
C120 C 0.79128(17) 0.8708(3) 0.11016(15) 0.0659(7) Uani 1 1 d .
H12A H 0.8142 0.8887 0.0638 0.099 Uiso 1 1 calc R
H12B H 0.7454 0.8098 0.0979 0.099 Uiso 1 1 calc R
H12C H 0.8446 0.8481 0.1529 0.099 Uiso 1 1 calc R
O130 O -0.04719(17) 0.09649(19) 0.28704(9) 0.0848(7) Uani 1 1 d .
H130 H -0.0295 0.1186 0.3335 0.127 Uiso 1 1 calc R
C130 C 0.0040(2) 0.0061(3) 0.27701(14) 0.0723(8) Uani 1 1 d .
H13A H 0.0715 0.0237 0.2937 0.109 Uiso 1 1 calc R
H13B H -0.0121 -0.0152 0.2217 0.109 Uiso 1 1 calc R
H13C H -0.0104 -0.0559 0.3084 0.109 Uiso 1 1 calc R
O140 O 0.51225(19) 0.98072(17) 0.21649(10) 0.0869(7) Uani 1 1 d .
H140 H 0.5176 0.9661 0.1712 0.130 Uiso 1 1 calc R
C140 C 0.4928(2) 1.0893(3) 0.22125(15) 0.0773(8) Uani 1 1 d .
H14A H 0.5059 1.1115 0.2763 0.116 Uiso 1 1 calc R
H14B H 0.4259 1.1026 0.1963 0.116 Uiso 1 1 calc R
H14C H 0.5322 1.1331 0.1946 0.116 Uiso 1 1 calc R
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'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 O1 2_655 . 112.9(2) y
O1 B1 O2 2_655 2_655 102.89(7) y
O1 B1 O2 . 2_655 113.48(7) y
O1 B1 O2 2_655 . 113.48(7) y
O1 B1 O2 . . 102.90(7) y
O2 B1 O2 2_655 . 111.6(2) y
C10 O1 B1 . . 119.40(13) y
C20 O2 B1 . . 118.80(13) y
O1 C10 C15 . . 118.94(17) y
O1 C10 C11 . . 120.27(15) y
C15 C10 C11 . . 120.57(18) y
C12 C11 C10 . . 118.41(17) y
C12 C11 C11 . 2_655 120.69(13) y
C10 C11 C11 . 2_655 120.88(12) y
C11 C12 C13 . . 121.1(2) y
C11 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C14 C13 C12 . . 119.22(19) y
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C15 C14 C13 . . 120.64(17) y
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C10 . . 120.0(2) y
C14 C15 H15 . . 120 ?
C10 C15 H15 . . 120 ?
O2 C20 C25 . . 119.29(17) y
O2 C20 C21 . . 120.02(15) y
C25 C20 C21 . . 120.58(18) y
C22 C21 C20 . . 118.34(16) y
C22 C21 C21 . 2_655 121.60(12) y
C20 C21 C21 . 2_655 120.06(12) y
C21 C22 C23 . . 121.43(19) y
C21 C22 H22 . . 119.3 ?
C23 C22 H22 . . 119.3 ?
C24 C23 C22 . . 119.6(2) y
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C23 C24 C25 . . 119.87(18) y
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C20 C25 C24 . . 120.13(19) y
C20 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
O3 B2 O3 . 2_556 112.4(2) y
O3 B2 O4 . 2_556 103.07(6) y
O3 B2 O4 2_556 2_556 113.05(7) y
O3 B2 O4 . . 113.05(7) y
O3 B2 O4 2_556 . 103.07(6) y
O4 B2 O4 2_556 . 112.6(2) y
C30 O3 B2 . . 118.25(13) y
C40 O4 B2 . . 119.82(13) y
O3 C30 C35 . . 119.47(17) y
O3 C30 C31 . . 119.89(15) y
C35 C30 C31 . . 120.56(18) y
C30 C31 C32 . . 118.50(17) y
C30 C31 C31 . 2_556 120.17(13) y
C32 C31 C31 . 2_556 121.31(13) y
C33 C32 C31 . . 120.7(2) y
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C32 C33 C34 . . 119.8(2) y
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C35 C34 C33 . . 120.61(17) y
C35 C34 H34 . . 119.7 ?
C33 C34 H34 . . 119.7 ?
C34 C35 C30 . . 119.81(19) y
C34 C35 H35 . . 120.1 ?
C30 C35 H35 . . 120.1 ?
O4 C40 C45 . . 119.00(17) y
O4 C40 C41 . . 120.35(15) y
C45 C40 C41 . . 120.36(18) y
C42 C41 C40 . . 118.01(17) y
C42 C41 C41 . 2_556 121.17(13) y
C40 C41 C41 . 2_556 120.77(12) y
C43 C42 C41 . . 121.8(2) y
C43 C42 H42 . . 119.1 ?
C41 C42 H42 . . 119.1 ?
C42 C43 C44 . . 119.7(2) y
C42 C43 H43 . . 120.2 ?
C44 C43 H43 . . 120.2 ?
C43 C44 C45 . . 119.94(17) y
C43 C44 H44 . . 120 ?
C45 C44 H44 . . 120 ?
C44 C45 C40 . . 120.18(19) y
C44 C45 H45 . . 119.9 ?
C40 C45 H45 . . 119.9 ?
O5 B3 O5 2_656 . 113.8(2) y
O5 B3 O6 2_656 . 102.06(7) y
O5 B3 O6 . . 113.50(7) y
O5 B3 O6 2_656 2_656 113.50(7) y
O5 B3 O6 . 2_656 102.06(7) y
O6 B3 O6 . 2_656 112.4(2) y
C50 O5 B3 . . 120.18(14) y
C60 O6 B3 . . 118.92(13) y
O5 C50 C55 . . 119.0(2) y
O5 C50 C51 . . 120.74(19) y
C55 C50 C51 . . 120.1(2) y
C52 C51 C50 . . 117.5(2) y
C52 C51 C51 . 2_656 121.32(17) y
C50 C51 C51 . 2_656 121.13(14) y
C53 C52 C51 . . 122.1(2) y
C53 C52 H52 . . 118.9 ?
C51 C52 H52 . . 118.9 ?
C52 C53 C54 . . 119.3(2) y
C52 C53 H53 . . 120.4 ?
C54 C53 H53 . . 120.4 ?
C55 C54 C53 . . 120.0(2) y
C55 C54 H54 . . 120 ?
C53 C54 H54 . . 120 ?
C54 C55 C50 . . 120.9(2) y
C54 C55 H55 . . 119.5 ?
C50 C55 H55 . . 119.5 ?
O6 C60 C65 . . 119.06(18) y
O6 C60 C61 . . 120.31(16) y
C65 C60 C61 . . 120.46(19) y
C62 C61 C60 . . 117.90(17) y
C62 C61 C61 . 2_656 121.77(14) y
C60 C61 C61 . 2_656 120.32(13) y
C63 C62 C61 . . 121.5(2) y
C63 C62 H62 . . 119.3 ?
C61 C62 H62 . . 119.3 ?
C62 C63 C64 . . 119.9(2) y
C62 C63 H63 . . 120 ?
C64 C63 H63 . . 120 ?
C65 C64 C63 . . 119.88(19) y
C65 C64 H64 . . 120.1 ?
C63 C64 H64 . . 120.1 ?
C64 C65 C60 . . 120.2(2) y
C64 C65 H65 . . 119.9 ?
C60 C65 H65 . . 119.9 ?
O8 B4 O8 . 2 114.5(2) y
O8 B4 O7 . . 113.41(7) y
O8 B4 O7 2 . 102.21(7) y
O8 B4 O7 . 2 102.21(7) y
O8 B4 O7 2 2 113.41(7) y
O7 B4 O7 . 2 111.5(2) y
C70 O7 B4 . . 119.93(13) y
C80 O8 B4 . . 119.16(14) y
O7 C70 C75 . . 118.96(17) y
O7 C70 C71 . . 120.32(16) y
C75 C70 C71 . . 120.57(18) y
C72 C71 C70 . . 117.90(18) y
C72 C71 C71 . 2 121.54(14) y
C70 C71 C71 . 2 120.54(13) y
C73 C72 C71 . . 121.4(2) y
C73 C72 H72 . . 119.3 ?
C71 C72 H72 . . 119.3 ?
C74 C73 C72 . . 119.9(2) y
C74 C73 H73 . . 120.1 ?
C72 C73 H73 . . 120.1 ?
C73 C74 C75 . . 119.96(19) y
C73 C74 H74 . . 120 ?
C75 C74 H74 . . 120 ?
C74 C75 C70 . . 120.2(2) y
C74 C75 H75 . . 119.9 ?
C70 C75 H75 . . 119.9 ?
O8 C80 C85 . . 118.8(2) y
O8 C80 C81 . . 120.75(18) y
C85 C80 C81 . . 120.4(2) y
C80 C81 C82 . . 118.1(2) y
C80 C81 C81 . 2 120.72(14) y
C82 C81 C81 . 2 121.13(17) y
C83 C82 C81 . . 121.2(2) y
C83 C82 H82 . . 119.4 ?
C81 C82 H82 . . 119.4 ?
C84 C83 C82 . . 120.0(2) y
C84 C83 H83 . . 120 ?
C82 C83 H83 . . 120 ?
C83 C84 C85 . . 120.1(2) y
C83 C84 H84 . . 119.9 ?
C85 C84 H84 . . 119.9 ?
C80 C85 C84 . . 120.1(2) y
C80 C85 H85 . . 120 ?
C84 C85 H85 . . 120 ?
C91 C90 C95 . . 118.4(2) y
C91 C90 C96 . . 119.8(2) y
C95 C90 C96 . . 121.8(2) y
C90 C91 C92 . . 120.9(2) y
C90 C91 H91 . . 119.6 ?
C92 C91 H91 . . 119.6 ?
C91 C92 C93 . . 120.3(3) y
C91 C92 H92 . . 119.9 ?
C93 C92 H92 . . 119.9 ?
C94 C93 C92 . . 119.5(3) y
C94 C93 H93 . . 120.2 ?
C92 C93 H93 . . 120.2 ?
C93 C94 C95 . . 119.8(3) y
C93 C94 H94 . . 120.1 ?
C95 C94 H94 . . 120.1 ?
C90 C95 C94 . . 121.0(3) y
C90 C95 H95 . . 119.5 ?
C94 C95 H95 . . 119.5 ?
N97 C96 C90 . . 110.76(15) y
N97 C96 C97 . . 109.69(17) y
C90 C96 C97 . . 113.8(2) y
N97 C96 H96 . . 107.4 ?
C90 C96 H96 . . 107.4 ?
C97 C96 H96 . . 107.4 ?
C96 N97 H97A . . 109.5 ?
C96 N97 H97B . . 109.5 ?
H97A N97 H97B . . 109.5 ?
C96 N97 H97C . . 109.5 ?
H97A N97 H97C . . 109.5 ?
H97B N97 H97C . . 109.5 ?
C96 C97 H97D . . 109.5 ?
C96 C97 H97E . . 109.5 ?
H97D C97 H97E . . 109.5 ?
C96 C97 H97F . . 109.5 ?
H97D C97 H97F . . 109.5 ?
H97E C97 H97F . . 109.5 ?
C101 C100 C105 . . 117.7(2) y
C101 C100 C106 . . 119.7(2) y
C105 C100 C106 . . 122.6(2) y
C100 C101 C102 . . 121.4(3) y
C100 C101 H101 . . 119.3 ?
C102 C101 H101 . . 119.3 ?
C103 C102 C101 . . 120.8(3) y
C103 C102 H102 . . 119.6 ?
C101 C102 H102 . . 119.6 ?
C102 C103 C104 . . 118.4(3) y
C102 C103 H103 . . 120.8 ?
C104 C103 H103 . . 120.8 ?
C103 C104 C105 . . 120.8(3) y
C103 C104 H104 . . 119.6 ?
C105 C104 H104 . . 119.6 ?
C100 C105 C104 . . 120.7(3) y
C100 C105 H105 . . 119.6 ?
C104 C105 H105 . . 119.6 ?
N107 C106 C100 . . 110.84(15) y
N107 C106 C107 . . 108.58(19) y
C100 C106 C107 . . 113.46(18) y
N107 C106 H106 . . 107.9 ?
C100 C106 H106 . . 107.9 ?
C107 C106 H106 . . 107.9 ?
C106 N107 H10A . . 109.5 ?
C106 N107 H10B . . 109.5 ?
H10A N107 H10B . . 109.5 ?
C106 N107 H10C . . 109.5 ?
H10A N107 H10C . . 109.5 ?
H10B N107 H10C . . 109.5 ?
C106 C107 H10D . . 109.5 ?
C106 C107 H10E . . 109.5 ?
H10D C107 H10E . . 109.5 ?
C106 C107 H10F . . 109.5 ?
H10D C107 H10F . . 109.5 ?
H10E C107 H10F . . 109.5 ?
C110 O110 H110 . . 109.5 ?
O110 C110 H11A . . 109.5 ?
O110 C110 H11B . . 109.5 ?
H11A C110 H11B . . 109.5 ?
O110 C110 H11C . . 109.5 ?
H11A C110 H11C . . 109.5 ?
H11B C110 H11C . . 109.5 ?
C120 O120 H120 . . 109.5 ?
O120 C120 H12A . . 109.5 ?
O120 C120 H12B . . 109.5 ?
H12A C120 H12B . . 109.5 ?
O120 C120 H12C . . 109.5 ?
H12A C120 H12C . . 109.5 ?
H12B C120 H12C . . 109.5 ?
C130 O130 H130 . . 109.5 ?
O130 C130 H13A . . 109.5 ?
O130 C130 H13B . . 109.5 ?
H13A C130 H13B . . 109.5 ?
O130 C130 H13C . . 109.5 ?
H13A C130 H13C . . 109.5 ?
H13B C130 H13C . . 109.5 ?
C140 O140 H140 . . 109.5 ?
O140 C140 H14A . . 109.5 ?
O140 C140 H14B . . 109.5 ?
H14A C140 H14B . . 109.5 ?
O140 C140 H14C . . 109.5 ?
H14A C140 H14C . . 109.5 ?
H14B C140 H14C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 2_655 1.461(2) y
B1 O1 . 1.461(2) y
B1 O2 2_655 1.468(2) y
B1 O2 . 1.468(2) y
O1 C10 . 1.374(2) y
O2 C20 . 1.370(2) y
C10 C15 . 1.396(2) y
C10 C11 . 1.397(3) y
C11 C12 . 1.393(3) y
C11 C11 2_655 1.489(4) y
C12 C13 . 1.402(3) y
C12 H12 . 0.95 ?
C13 C14 . 1.384(3) y
C13 H13 . 0.95 ?
C14 C15 . 1.377(3) y
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C20 C25 . 1.387(2) y
C20 C21 . 1.406(3) y
C21 C22 . 1.387(3) y
C21 C21 2_655 1.487(3) y
C22 C23 . 1.392(3) y
C22 H22 . 0.95 ?
C23 C24 . 1.388(3) y
C23 H23 . 0.95 ?
C24 C25 . 1.393(3) y
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
B2 O3 . 1.465(2) y
B2 O3 2_556 1.465(2) y
B2 O4 2_556 1.467(2) y
B2 O4 . 1.467(2) y
O3 C30 . 1.373(2) y
O4 C40 . 1.370(2) y
C30 C35 . 1.391(3) y
C30 C31 . 1.394(3) y
C31 C32 . 1.404(3) y
C31 C31 2_556 1.486(3) y
C32 C33 . 1.381(3) y
C32 H32 . 0.95 ?
C33 C34 . 1.383(3) y
C33 H33 . 0.95 ?
C34 C35 . 1.379(3) y
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C40 C45 . 1.391(2) y
C40 C41 . 1.404(3) y
C41 C42 . 1.396(3) y
C41 C41 2_556 1.483(3) y
C42 C43 . 1.378(3) y
C42 H42 . 0.95 ?
C43 C44 . 1.388(3) y
C43 H43 . 0.95 ?
C44 C45 . 1.390(3) y
C44 H44 . 0.95 ?
C45 H45 . 0.95 ?
B3 O5 2_656 1.463(2) y
B3 O5 . 1.463(2) y
B3 O6 . 1.474(2) y
B3 O6 2_656 1.474(2) y
O5 C50 . 1.352(2) y
O6 C60 . 1.365(2) y
C50 C55 . 1.389(3) y
C50 C51 . 1.408(3) y
C51 C52 . 1.405(3) y
C51 C51 2_656 1.476(5) y
C52 C53 . 1.379(4) y
C52 H52 . 0.95 ?
C53 C54 . 1.390(4) y
C53 H53 . 0.95 ?
C54 C55 . 1.383(3) y
C54 H54 . 0.95 ?
C55 H55 . 0.95 ?
C60 C65 . 1.392(3) y
C60 C61 . 1.404(3) y
C61 C62 . 1.397(3) y
C61 C61 2_656 1.482(4) y
C62 C63 . 1.378(3) y
C62 H62 . 0.95 ?
C63 C64 . 1.387(3) y
C63 H63 . 0.95 ?
C64 C65 . 1.384(3) y
C64 H64 . 0.95 ?
C65 H65 . 0.95 ?
B4 O8 . 1.455(2) y
B4 O8 2 1.455(2) y
B4 O7 . 1.478(2) y
B4 O7 2 1.478(2) y
O7 C70 . 1.367(2) y
O8 C80 . 1.362(2) y
C70 C75 . 1.387(3) y
C70 C71 . 1.402(3) y
C71 C72 . 1.397(3) y
C71 C71 2 1.482(4) y
C72 C73 . 1.384(3) y
C72 H72 . 0.95 ?
C73 C74 . 1.380(3) y
C73 H73 . 0.95 ?
C74 C75 . 1.386(3) y
C74 H74 . 0.95 ?
C75 H75 . 0.95 ?
C80 C85 . 1.389(3) y
C80 C81 . 1.399(3) y
C81 C82 . 1.402(3) y
C81 C81 2 1.486(4) y
C82 C83 . 1.383(4) y
C82 H82 . 0.95 ?
C83 C84 . 1.371(4) y
C83 H83 . 0.95 ?
C84 C85 . 1.396(3) y
C84 H84 . 0.95 ?
C85 H85 . 0.95 ?
C90 C91 . 1.369(3) y
C90 C95 . 1.375(4) y
C90 C96 . 1.505(3) y
C91 C92 . 1.370(4) y
C91 H91 . 0.95 ?
C92 C93 . 1.376(4) y
C92 H92 . 0.95 ?
C93 C94 . 1.361(5) y
C93 H93 . 0.95 ?
C94 C95 . 1.383(5) y
C94 H94 . 0.95 ?
C95 H95 . 0.95 ?
C96 N97 . 1.502(3) y
C96 C97 . 1.505(3) y
C96 H96 . 1 ?
N97 H97a . 0.91 ?
N97 H97b . 0.91 ?
N97 H97c . 0.91 ?
C97 H97d . 0.98 ?
C97 H97e . 0.98 ?
C97 H97f . 0.98 ?
C100 C101 . 1.355(3) y
C100 C105 . 1.380(3) y
C100 C106 . 1.515(3) y
C101 C102 . 1.384(5) y
C101 H101 . 0.95 ?
C102 C103 . 1.357(5) y
C102 H102 . 0.95 ?
C103 C104 . 1.365(4) y
C103 H103 . 0.95 ?
C104 C105 . 1.380(4) y
C104 H104 . 0.95 ?
C105 H105 . 0.95 ?
C106 N107 . 1.496(3) y
C106 C107 . 1.523(3) y
C106 H106 . 1 ?
N107 H10a . 0.91 ?
N107 H10b . 0.91 ?
N107 H10c . 0.91 ?
C107 H10d . 0.98 ?
C107 H10e . 0.98 ?
C107 H10f . 0.98 ?
O110 C110 . 1.414(3) y
O110 H110 . 0.84 ?
C110 H11a . 0.98 ?
C110 H11b . 0.98 ?
C110 H11c . 0.98 ?
O120 C120 . 1.418(3) y
O120 H120 . 0.84 ?
C120 H12a . 0.98 ?
C120 H12b . 0.98 ?
C120 H12c . 0.98 ?
O130 C130 . 1.353(3) y
O130 H130 . 0.84 ?
C130 H13a . 0.98 ?
C130 H13b . 0.98 ?
C130 H13c . 0.98 ?
O140 C140 . 1.341(4) y
O140 H140 . 0.84 ?
C140 H14a . 0.98 ?
C140 H14b . 0.98 ?
C140 H14c . 0.98 ?
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
N97 H97A O140 0.91 1.86 2.729(3) 158.4 .
N97 H97B O110 0.91 1.91 2.814(3) 169.8 2_666
N97 H97C O6 0.91 2.18 2.884(2) 133.4 1_565
N107 H10A O7 0.91 1.91 2.8077(19) 168 1_655
N107 H10B O120 0.91 1.96 2.844(3) 165 1_545
N107 H10C O130 0.91 1.84 2.714(2) 159.7 1_655
O110 H110 O4 0.84 1.92 2.7524(18) 170.2 .
O120 H120 O1 0.84 1.93 2.7490(18) 166.3 .
O130 H130 O3 0.84 1.87 2.704(2) 173.7 .
O140 H140 O2 0.84 1.94 2.742(2) 160.6 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 B1 O1 C10 2_655 . -42.70(12) y
O2 B1 O1 C10 2_655 . 73.9(2) y
O2 B1 O1 C10 . . -165.42(14) y
O1 B1 O2 C20 2_655 . 71.8(2) y
O1 B1 O2 C20 . . -165.86(14) y
O2 B1 O2 C20 2_655 . -43.86(11) y
B1 O1 C10 C15 . . -117.76(17) y
B1 O1 C10 C11 . . 67.5(2) y
O1 C10 C11 C12 . . 177.12(16) y
C15 C10 C11 C12 . . 2.5(3) y
O1 C10 C11 C11 . 2_655 -1.5(3) y
C15 C10 C11 C11 . 2_655 -176.16(18) y
C10 C11 C12 C13 . . -1.6(3) y
C11 C11 C12 C13 2_655 . 177.0(2) y
C11 C12 C13 C14 . . -0.1(3) y
C12 C13 C14 C15 . . 0.9(3) y
C13 C14 C15 C10 . . -0.1(3) y
O1 C10 C15 C14 . . -176.35(16) y
C11 C10 C15 C14 . . -1.7(3) y
B1 O2 C20 C25 . . -114.02(17) y
B1 O2 C20 C21 . . 69.6(2) y
O2 C20 C21 C22 . . 177.55(15) y
C25 C20 C21 C22 . . 1.2(3) y
O2 C20 C21 C21 . 2_655 -1.3(3) y
C25 C20 C21 C21 . 2_655 -177.61(18) y
C20 C21 C22 C23 . . -1.2(3) y
C21 C21 C22 C23 2_655 . 177.7(2) y
C21 C22 C23 C24 . . 0.5(3) y
C22 C23 C24 C25 . . 0.1(3) y
O2 C20 C25 C24 . . -176.98(17) y
C21 C20 C25 C24 . . -0.6(3) y
C23 C24 C25 C20 . . -0.1(3) y
O3 B2 O3 C30 2_556 . 43.59(12) y
O4 B2 O3 C30 2_556 . 165.62(15) y
O4 B2 O3 C30 . . -72.6(2) y
O3 B2 O4 C40 . . -73.7(2) y
O3 B2 O4 C40 2_556 . 164.74(14) y
O4 B2 O4 C40 2_556 . 42.63(11) y
B2 O3 C30 C35 . . 114.30(17) y
B2 O3 C30 C31 . . -68.9(2) y
O3 C30 C31 C32 . . -177.98(15) y
C35 C30 C31 C32 . . -1.2(3) y
O3 C30 C31 C31 . 2_556 0.6(3) y
C35 C30 C31 C31 . 2_556 177.31(18) y
C30 C31 C32 C33 . . 0.6(3) y
C31 C31 C32 C33 2_556 . -177.9(2) y
C31 C32 C33 C34 . . 0.2(3) y
C32 C33 C34 C35 . . -0.4(3) y
C33 C34 C35 C30 . . -0.3(3) y
O3 C30 C35 C34 . . 177.84(17) y
C31 C30 C35 C34 . . 1.1(3) y
B2 O4 C40 C45 . . 119.30(17) y
B2 O4 C40 C41 . . -67.0(2) y
O4 C40 C41 C42 . . -177.01(15) y
C45 C40 C41 C42 . . -3.4(3) y
O4 C40 C41 C41 . 2_556 0.6(3) y
C45 C40 C41 C41 . 2_556 174.24(18) y
C40 C41 C42 C43 . . 2.6(3) y
C41 C41 C42 C43 2_556 . -175.0(2) y
C41 C42 C43 C44 . . 0.1(3) y
C42 C43 C44 C45 . . -2.1(3) y
C43 C44 C45 C40 . . 1.3(3) y
O4 C40 C45 C44 . . 175.21(16) y
C41 C40 C45 C44 . . 1.5(3) y
O5 B3 O5 C50 2_656 . 41.79(14) y
O6 B3 O5 C50 . . -74.4(2) y
O6 B3 O5 C50 2_656 . 164.49(16) y
O5 B3 O6 C60 2_656 . 165.04(15) y
O5 B3 O6 C60 . . -72.0(2) y
O6 B3 O6 C60 2_656 . 43.12(12) y
B3 O5 C50 C55 . . 119.89(19) y
B3 O5 C50 C51 . . -65.2(2) y
O5 C50 C51 C52 . . -178.30(16) y
C55 C50 C51 C52 . . -3.5(3) y
O5 C50 C51 C51 . 2_656 0.9(3) y
C55 C50 C51 C51 . 2_656 175.7(2) y
C50 C51 C52 C53 . . 1.9(3) y
C51 C51 C52 C53 2_656 . -177.2(2) y
C51 C52 C53 C54 . . 0.6(3) y
C52 C53 C54 C55 . . -1.6(3) y
C53 C54 C55 C50 . . 0.0(3) y
O5 C50 C55 C54 . . 177.50(19) y
C51 C50 C55 C54 . . 2.6(3) y
B3 O6 C60 C65 . . 116.83(18) y
B3 O6 C60 C61 . . -67.9(2) y
O6 C60 C61 C62 . . -178.29(16) y
C65 C60 C61 C62 . . -3.1(3) y
O6 C60 C61 C61 . 2_656 0.4(3) y
C65 C60 C61 C61 . 2_656 175.63(19) y
C60 C61 C62 C63 . . 1.4(3) y
C61 C61 C62 C63 2_656 . -177.3(2) y
C61 C62 C63 C64 . . 1.3(3) y
C62 C63 C64 C65 . . -2.4(3) y
C63 C64 C65 C60 . . 0.7(3) y
O6 C60 C65 C64 . . 177.35(18) y
C61 C60 C65 C64 . . 2.1(3) y
O8 B4 O7 C70 . . 71.7(2) y
O8 B4 O7 C70 2 . -164.42(15) y
O7 B4 O7 C70 2 . -42.96(12) y
O8 B4 O8 C80 2 . -41.95(13) y
O7 B4 O8 C80 . . 74.9(2) y
O7 B4 O8 C80 2 . -165.02(16) y
B4 O7 C70 C75 . . -117.02(19) y
B4 O7 C70 C71 . . 67.3(2) y
O7 C70 C71 C72 . . 178.36(16) y
C75 C70 C71 C72 . . 2.8(3) y
O7 C70 C71 C71 . 2 0.1(3) y
C75 C70 C71 C71 . 2 -175.44(19) y
C70 C71 C72 C73 . . -1.3(3) y
C71 C71 C72 C73 2 . 176.9(2) y
C71 C72 C73 C74 . . -0.9(3) y
C72 C73 C74 C75 . . 1.8(3) y
C73 C74 C75 C70 . . -0.4(3) y
O7 C70 C75 C74 . . -177.60(18) y
C71 C70 C75 C74 . . -2.0(3) y
B4 O8 C80 C85 . . -118.32(19) y
B4 O8 C80 C81 . . 65.7(2) y
O8 C80 C81 C82 . . 178.76(17) y
C85 C80 C81 C82 . . 2.9(3) y
O8 C80 C81 C81 . 2 -0.6(3) y
C85 C80 C81 C81 . 2 -176.4(2) y
C80 C81 C82 C83 . . -1.1(3) y
C81 C81 C82 C83 2 . 178.2(2) y
C81 C82 C83 C84 . . -1.4(3) y
C82 C83 C84 C85 . . 2.0(3) y
O8 C80 C85 C84 . . -178.23(18) y
C81 C80 C85 C84 . . -2.3(3) y
C83 C84 C85 C80 . . -0.2(3) y
C95 C90 C91 C92 . . -1.5(4) y
C96 C90 C91 C92 . . 179.2(2) y
C90 C91 C92 C93 . . -2.4(5) y
C91 C92 C93 C94 . . 4.2(5) y
C92 C93 C94 C95 . . -2.2(5) y
C91 C90 C95 C94 . . 3.5(5) y
C96 C90 C95 C94 . . -177.2(3) y
C93 C94 C95 C90 . . -1.7(5) y
C91 C90 C96 N97 . . 104.9(2) y
C95 C90 C96 N97 . . -74.5(3) y
C91 C90 C96 C97 . . -131.0(2) y
C95 C90 C96 C97 . . 49.7(3) y
C105 C100 C101 C102 . . -2.4(4) y
C106 C100 C101 C102 . . 177.9(3) y
C100 C101 C102 C103 . . 0.1(6) y
C101 C102 C103 C104 . . 2.6(5) y
C102 C103 C104 C105 . . -3.0(5) y
C101 C100 C105 C104 . . 1.9(4) y
C106 C100 C105 C104 . . -178.3(3) y
C103 C104 C105 C100 . . 0.8(5) y
C101 C100 C106 N107 . . 118.6(2) y
C105 C100 C106 N107 . . -61.1(3) y
C101 C100 C106 C107 . . -118.9(3) y
C105 C100 C106 C107 . . 61.4(3) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144291
