#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/00/4500050.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_4500050
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_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C24 H16 B O4, C12 H28 N'
_chemical_formula_sum            'C36 H44 B N O4'
_chemical_formula_weight         565.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.105(5)
_cell_length_b                   17.302(4)
_cell_length_c                   16.392(3)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.11
_cell_measurement_theta_min      1.96
_cell_volume                     6398(2)
_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      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21203
_diffrn_reflns_theta_full        69.11
_diffrn_reflns_theta_max         69.11
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.10
_diffrn_standards_interval_time  1440
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                8436
_reflns_number_total             11552
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw895
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4500050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.39706(17) 0.68728(19) 0.1152(2) 0.0369(9) Uani 1 1 d .
O1 O 0.38401(9) 0.65499(10) 0.19125(11) 0.0384(5) Uani 1 1 d .
B2 B 0.13208(17) 0.20967(19) 0.9302(2) 0.0388(9) Uani 1 1 d .
O2 O 0.45097(9) 0.65515(10) 0.09595(10) 0.0361(5) Uani 1 1 d .
O3 O 0.40140(9) 0.77056(10) 0.13197(11) 0.0372(5) Uani 1 1 d .
O4 O 0.35095(9) 0.66933(10) 0.04043(10) 0.0339(5) Uani 1 1 d .
O5 O 0.08150(9) 0.19882(10) 0.96867(11) 0.0391(5) Uani 1 1 d .
O6 O 0.14315(9) 0.29146(11) 0.91562(11) 0.0403(5) Uani 1 1 d .
O7 O 0.18141(9) 0.17313(11) 0.98965(11) 0.0404(5) Uani 1 1 d .
O8 O 0.12318(9) 0.17610(10) 0.84631(10) 0.0374(5) Uani 1 1 d .
C10 C 0.39572(15) 0.57862(16) 0.20698(16) 0.0384(8) Uani 1 1 d .
C11 C 0.45429(15) 0.55256(16) 0.23038(16) 0.0384(8) Uani 1 1 d .
C12 C 0.46421(16) 0.47503(16) 0.25280(17) 0.0433(8) Uani 1 1 d .
H12 H 0.5033 0.4570 0.2708 0.052 Uiso 1 1 calc R
C13 C 0.41774(17) 0.42473(18) 0.24893(18) 0.0514(9) Uani 1 1 d .
H13 H 0.4252 0.3725 0.2633 0.062 Uiso 1 1 calc R
C14 C 0.35977(16) 0.45068(18) 0.22389(18) 0.0494(9) Uani 1 1 d .
H14 H 0.3280 0.4160 0.2204 0.059 Uiso 1 1 calc R
C15 C 0.34891(15) 0.52817(17) 0.20399(17) 0.0454(8) Uani 1 1 d .
H15 H 0.3097 0.5463 0.1885 0.055 Uiso 1 1 calc R
C20 C 0.50071(14) 0.65436(16) 0.15917(17) 0.0388(8) Uani 1 1 d .
C21 C 0.50429(14) 0.60515(15) 0.22801(17) 0.0384(8) Uani 1 1 d .
C22 C 0.55739(15) 0.60586(17) 0.28970(18) 0.0455(9) Uani 1 1 d .
H22 H 0.5604 0.5739 0.3368 0.055 Uiso 1 1 calc R
C23 C 0.60503(15) 0.65188(17) 0.28328(19) 0.0487(9) Uani 1 1 d .
H23 H 0.6396 0.6519 0.3258 0.058 Uiso 1 1 calc R
C24 C 0.60108(15) 0.69805(17) 0.21307(19) 0.0497(9) Uani 1 1 d .
H24 H 0.6335 0.7286 0.2070 0.060 Uiso 1 1 calc R
C25 C 0.54899(14) 0.69909(16) 0.15165(19) 0.0430(8) Uani 1 1 d .
H25 H 0.5466 0.7306 0.1043 0.052 Uiso 1 1 calc R
C30 C 0.40203(14) 0.81890(15) 0.06634(16) 0.0359(7) Uani 1 1 d .
C31 C 0.35039(14) 0.83104(15) 0.00505(16) 0.0345(7) Uani 1 1 d .
C32 C 0.35221(15) 0.88349(15) -0.05910(18) 0.0414(8) Uani 1 1 d .
H32 H 0.3179 0.8922 -0.1008 0.050 Uiso 1 1 calc R
C33 C 0.40390(16) 0.92279(16) -0.0619(2) 0.0494(9) Uani 1 1 d .
H33 H 0.4047 0.9580 -0.1053 0.059 Uiso 1 1 calc R
C34 C 0.45430(16) 0.90994(16) -0.0005(2) 0.0496(9) Uani 1 1 d .
H34 H 0.4896 0.9361 -0.0028 0.059 Uiso 1 1 calc R
C35 C 0.45338(15) 0.85902(15) 0.06436(19) 0.0442(8) Uani 1 1 d .
H35 H 0.4875 0.8518 0.1068 0.053 Uiso 1 1 calc R
C40 C 0.29813(14) 0.70836(16) 0.02638(16) 0.0347(7) Uani 1 1 d .
C41 C 0.29536(14) 0.78729(16) 0.00731(15) 0.0337(7) Uani 1 1 d .
C42 C 0.23986(14) 0.82231(17) -0.01140(17) 0.0415(8) Uani 1 1 d .
H42 H 0.2374 0.8755 -0.0232 0.050 Uiso 1 1 calc R
C43 C 0.18798(15) 0.78102(19) -0.01316(18) 0.0477(9) Uani 1 1 d .
H43 H 0.1509 0.8059 -0.0259 0.057 Uiso 1 1 calc R
C44 C 0.19183(15) 0.70272(18) 0.00411(18) 0.0477(9) Uani 1 1 d .
H44 H 0.1571 0.6738 0.0023 0.057 Uiso 1 1 calc R
C45 C 0.24660(14) 0.66666(17) 0.02403(17) 0.0415(8) Uani 1 1 d .
H45 H 0.2488 0.6135 0.0360 0.050 Uiso 1 1 calc R
C50 C 0.03232(15) 0.24336(17) 0.94185(17) 0.0409(8) Uani 1 1 d .
C51 C 0.03360(16) 0.32271(18) 0.95782(18) 0.0468(9) Uani 1 1 d .
C52 C -0.01969(18) 0.3637(2) 0.9323(2) 0.0605(11) Uani 1 1 d .
H52 H -0.0201 0.4172 0.9421 0.073 Uiso 1 1 calc R
C53 C -0.07190(18) 0.3271(2) 0.8930(2) 0.0684(12) Uani 1 1 d .
H53 H -0.1068 0.3560 0.8753 0.082 Uiso 1 1 calc R
C54 C -0.07241(17) 0.2486(2) 0.8801(2) 0.0652(11) Uani 1 1 d .
H54 H -0.1078 0.2233 0.8552 0.078 Uiso 1 1 calc R
C55 C -0.01997(15) 0.20704(19) 0.90408(19) 0.0504(9) Uani 1 1 d .
H55 H -0.0201 0.1535 0.8945 0.061 Uiso 1 1 calc R
C60 C 0.14215(16) 0.34437(17) 0.97731(17) 0.0453(9) Uani 1 1 d .
C61 C 0.08922(17) 0.36127(17) 0.99962(18) 0.0487(9) Uani 1 1 d .
C62 C 0.0894(2) 0.41793(18) 1.0610(2) 0.0671(12) Uani 1 1 d .
H62 H 0.0539 0.4298 1.0775 0.080 Uiso 1 1 calc R
C63 C 0.1404(3) 0.4562(2) 1.0974(2) 0.0833(16) Uani 1 1 d .
H63 H 0.1399 0.4935 1.1390 0.100 Uiso 1 1 calc R
C64 C 0.1924(2) 0.4401(2) 1.0730(2) 0.0800(14) Uani 1 1 d .
H64 H 0.2272 0.4671 1.0971 0.096 Uiso 1 1 calc R
C65 C 0.19370(17) 0.38365(18) 1.0125(2) 0.0596(10) Uani 1 1 d .
H65 H 0.2292 0.3724 0.9959 0.071 Uiso 1 1 calc R
C70 C 0.23389(15) 0.16081(17) 0.96607(17) 0.0409(8) Uani 1 1 d .
C71 C 0.23754(15) 0.10447(16) 0.90596(18) 0.0413(8) Uani 1 1 d .
C72 C 0.29322(16) 0.08938(18) 0.89035(19) 0.0489(9) Uani 1 1 d .
H72 H 0.2971 0.0507 0.8516 0.059 Uiso 1 1 calc R
C73 C 0.34318(16) 0.1296(2) 0.9302(2) 0.0570(10) Uani 1 1 d .
H73 H 0.3802 0.1188 0.9176 0.068 Uiso 1 1 calc R
C74 C 0.33845(17) 0.1856(2) 0.9884(2) 0.0571(10) Uani 1 1 d .
H74 H 0.3722 0.2131 1.0157 0.068 Uiso 1 1 calc R
C75 C 0.28381(15) 0.20088(18) 1.00630(18) 0.0469(9) Uani 1 1 d .
H75 H 0.2805 0.2388 1.0461 0.056 Uiso 1 1 calc R
C80 C 0.12872(15) 0.09848(16) 0.83628(17) 0.0383(8) Uani 1 1 d .
C81 C 0.18379(15) 0.06181(16) 0.86250(17) 0.0400(8) Uani 1 1 d .
C82 C 0.18674(16) -0.01675(17) 0.84356(19) 0.0477(9) Uani 1 1 d .
H82 H 0.2233 -0.0424 0.8593 0.057 Uiso 1 1 calc R
C83 C 0.13788(17) -0.05795(18) 0.80263(19) 0.0503(9) Uani 1 1 d .
H83 H 0.1412 -0.1109 0.7918 0.060 Uiso 1 1 calc R
C84 C 0.08399(16) -0.02049(18) 0.77770(19) 0.0508(9) Uani 1 1 d .
H84 H 0.0505 -0.0479 0.7494 0.061 Uiso 1 1 calc R
C85 C 0.07953(15) 0.05750(17) 0.79455(18) 0.0451(8) Uani 1 1 d .
H85 H 0.0429 0.0828 0.7776 0.054 Uiso 1 1 calc R
N90 N 0.35656(11) 0.61048(13) 0.81225(14) 0.0392(6) Uani 1 1 d .
C91 C 0.34555(14) 0.56593(16) 0.73055(17) 0.0428(8) Uani 1 1 d .
H91A H 0.3428 0.6033 0.6850 0.051 Uiso 1 1 calc R
H91B H 0.3804 0.5336 0.7306 0.051 Uiso 1 1 calc R
C92 C 0.29144(15) 0.51482(18) 0.71059(19) 0.0536(9) Uani 1 1 d .
H92A H 0.2567 0.5434 0.7194 0.064 Uiso 1 1 calc R
H92B H 0.2971 0.4697 0.7477 0.064 Uiso 1 1 calc R
C94 C 0.28144(15) 0.48843(17) 0.61956(18) 0.0536(9) Uani 1 1 d .
H94A H 0.2691 0.5322 0.5829 0.080 Uiso 1 1 calc R
H94B H 0.2508 0.4491 0.6091 0.080 Uiso 1 1 calc R
H94C H 0.3180 0.4673 0.6090 0.080 Uiso 1 1 calc R
C95 C 0.41366(14) 0.65505(17) 0.81574(17) 0.0436(8) Uani 1 1 d .
H95A H 0.4083 0.6874 0.7656 0.052 Uiso 1 1 calc R
H95B H 0.4450 0.6176 0.8128 0.052 Uiso 1 1 calc R
C96 C 0.43560(15) 0.70653(16) 0.89116(18) 0.0448(8) Uani 1 1 d .
H96A H 0.4084 0.7502 0.8903 0.054 Uiso 1 1 calc R
H96B H 0.4370 0.6771 0.9427 0.054 Uiso 1 1 calc R
C98 C 0.49712(15) 0.73606(17) 0.88862(19) 0.0512(9) Uani 1 1 d .
H98A H 0.5240 0.6926 0.8908 0.077 Uiso 1 1 calc R
H98B H 0.5112 0.7697 0.9361 0.077 Uiso 1 1 calc R
H98C H 0.4954 0.7647 0.8373 0.077 Uiso 1 1 calc R
C99 C 0.36220(15) 0.55701(16) 0.88714(17) 0.0472(9) Uani 1 1 d .
H99A H 0.3656 0.5891 0.9372 0.057 Uiso 1 1 calc R
H99B H 0.3253 0.5275 0.8806 0.057 Uiso 1 1 calc R
C100 C 0.41312(17) 0.50032(18) 0.90277(19) 0.0612(11) Uani 1 1 d .
H10A H 0.4508 0.5284 0.9107 0.073 Uiso 1 1 calc R
H10B H 0.4101 0.4661 0.8544 0.073 Uiso 1 1 calc R
C101 C 0.4116(2) 0.45234(19) 0.9809(2) 0.0805(14) Uani 1 1 d .
H10C H 0.4138 0.4865 1.0284 0.121 Uiso 1 1 calc R
H10D H 0.4451 0.4171 0.9919 0.121 Uiso 1 1 calc R
H10E H 0.3750 0.4230 0.9719 0.121 Uiso 1 1 calc R
C103 C 0.30582(14) 0.66450(16) 0.81519(17) 0.0401(8) Uani 1 1 d .
H10F H 0.3170 0.6963 0.8656 0.048 Uiso 1 1 calc R
H10G H 0.2716 0.6332 0.8212 0.048 Uiso 1 1 calc R
C104 C 0.28618(14) 0.71789(17) 0.74158(18) 0.0457(8) Uani 1 1 d .
H10H H 0.2723 0.6874 0.6907 0.055 Uiso 1 1 calc R
H10I H 0.3198 0.7495 0.7338 0.055 Uiso 1 1 calc R
C105 C 0.23656(14) 0.76997(17) 0.75629(18) 0.0509(9) Uani 1 1 d .
H10J H 0.2036 0.7385 0.7646 0.076 Uiso 1 1 calc R
H10K H 0.2236 0.8032 0.7081 0.076 Uiso 1 1 calc R
H10L H 0.2508 0.8015 0.8055 0.076 Uiso 1 1 calc R
N110 N 0.10261(10) 0.11692(12) 0.19208(13) 0.0335(6) Uani 1 1 d .
C111 C 0.15513(13) 0.16809(15) 0.23220(16) 0.0365(7) Uani 1 1 d .
H11A H 0.1481 0.1876 0.2854 0.044 Uiso 1 1 calc R
H11B H 0.1908 0.1357 0.2450 0.044 Uiso 1 1 calc R
C112 C 0.16757(14) 0.23616(16) 0.18109(17) 0.0400(8) Uani 1 1 d .
H11C H 0.1379 0.2767 0.1809 0.048 Uiso 1 1 calc R
H11D H 0.1657 0.2201 0.1232 0.048 Uiso 1 1 calc R
C113 C 0.22979(14) 0.26703(18) 0.22016(19) 0.0513(9) Uani 1 1 d .
H11E H 0.2322 0.2789 0.2786 0.077 Uiso 1 1 calc R
H11F H 0.2373 0.3135 0.1910 0.077 Uiso 1 1 calc R
H11G H 0.2592 0.2281 0.2155 0.077 Uiso 1 1 calc R
C114 C 0.12038(13) 0.07010(15) 0.12307(16) 0.0365(7) Uani 1 1 d .
H11H H 0.1317 0.1062 0.0832 0.044 Uiso 1 1 calc R
H11I H 0.1557 0.0400 0.1478 0.044 Uiso 1 1 calc R
C115 C 0.07440(15) 0.01526(17) 0.07492(19) 0.0497(9) Uani 1 1 d .
H11J H 0.0576 -0.0161 0.1139 0.060 Uiso 1 1 calc R
H11K H 0.0422 0.0447 0.0399 0.060 Uiso 1 1 calc R
C116 C 0.10301(15) -0.03676(16) 0.02078(19) 0.0498(9) Uani 1 1 d .
H11L H 0.1182 -0.0056 -0.0192 0.075 Uiso 1 1 calc R
H11M H 0.0738 -0.0729 -0.0089 0.075 Uiso 1 1 calc R
H11N H 0.1354 -0.0651 0.0557 0.075 Uiso 1 1 calc R
C117 C 0.04824(13) 0.16472(15) 0.15369(16) 0.0353(7) Uani 1 1 d .
H11O H 0.0581 0.1973 0.1097 0.042 Uiso 1 1 calc R
H11P H 0.0166 0.1294 0.1271 0.042 Uiso 1 1 calc R
C118 C 0.02460(14) 0.21595(16) 0.21362(17) 0.0391(8) Uani 1 1 d .
H11Q H 0.0561 0.2501 0.2432 0.047 Uiso 1 1 calc R
H11R H 0.0106 0.1842 0.2550 0.047 Uiso 1 1 calc R
C119 C -0.02644(15) 0.26400(17) 0.16400(19) 0.0532(9) Uani 1 1 d .
H11S H -0.0122 0.2956 0.1236 0.080 Uiso 1 1 calc R
H11T H -0.0421 0.2971 0.2018 0.080 Uiso 1 1 calc R
H11U H -0.0575 0.2299 0.1350 0.080 Uiso 1 1 calc R
C120 C 0.08775(14) 0.06516(15) 0.25889(16) 0.0396(8) Uani 1 1 d .
H12A H 0.0506 0.0381 0.2352 0.048 Uiso 1 1 calc R
H12B H 0.0804 0.0980 0.3044 0.048 Uiso 1 1 calc R
C121 C 0.13385(16) 0.00523(18) 0.2961(2) 0.0550(10) Uani 1 1 d .
H12C H 0.1715 0.0307 0.3202 0.066 Uiso 1 1 calc R
H12D H 0.1404 -0.0303 0.2524 0.066 Uiso 1 1 calc R
C122 C 0.11207(17) -0.03961(18) 0.36372(19) 0.0606(11) Uani 1 1 d .
H12E H 0.1088 -0.0049 0.4090 0.091 Uiso 1 1 calc R
H12F H 0.1400 -0.0805 0.3849 0.091 Uiso 1 1 calc R
H12G H 0.0736 -0.0620 0.3403 0.091 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
_geom_angle_publ_flag
O1 B1 O2 112.5(2) y
O1 B1 O3 103.6(2) y
O2 B1 O3 112.8(3) y
O1 B1 O4 112.7(3) y
O2 B1 O4 103.7(2) y
O3 B1 O4 111.8(2) y
C10 O1 B1 117.7(2) y
O5 B2 O8 113.1(3) y
O5 B2 O6 112.3(3) y
O8 B2 O6 102.9(2) y
O5 B2 O7 103.7(2) y
O8 B2 O7 112.5(2) y
O6 B2 O7 112.6(3) y
C20 O2 B1 117.1(2) y
C30 O3 B1 117.8(2) y
C40 O4 B1 119.6(2) y
C50 O5 B2 118.6(2) y
C60 O6 B2 119.6(2) y
C70 O7 B2 119.1(2) y
C80 O8 B2 120.4(2) y
O1 C10 C15 118.9(3) y
O1 C10 C11 120.3(3) y
C15 C10 C11 120.6(3) y
C12 C11 C10 118.4(3) y
C12 C11 C21 120.9(3) y
C10 C11 C21 120.7(3) y
C13 C12 C11 121.0(3) y
C12 C13 C14 120.2(3) y
C13 C14 C15 119.7(3) y
C10 C15 C14 120.0(3) y
O2 C20 C25 119.1(3) y
O2 C20 C21 120.6(3) y
C25 C20 C21 120.2(3) y
C20 C21 C22 117.5(3) y
C20 C21 C11 119.0(3) y
C22 C21 C11 123.4(3) y
C23 C22 C21 122.3(3) y
C22 C23 C24 119.0(3) y
C23 C24 C25 119.9(3) y
C20 C25 C24 121.0(3) y
O3 C30 C35 118.8(3) y
O3 C30 C31 120.3(3) y
C35 C30 C31 120.7(3) y
C32 C31 C30 118.6(3) y
C32 C31 C41 121.0(3) y
C30 C31 C41 120.4(2) y
C33 C32 C31 120.7(3) y
C34 C33 C32 119.6(3) y
C33 C34 C35 120.7(3) y
C30 C35 C34 119.6(3) y
O4 C40 C45 118.5(3) y
O4 C40 C41 121.0(3) y
C45 C40 C41 120.3(3) y
C42 C41 C40 118.0(3) y
C42 C41 C31 121.7(3) y
C40 C41 C31 120.3(3) y
C43 C42 C41 122.0(3) y
C44 C43 C42 118.8(3) y
C43 C44 C45 120.3(3) y
C44 C45 C40 120.5(3) y
O5 C50 C55 118.3(3) y
O5 C50 C51 120.8(3) y
C55 C50 C51 120.7(3) y
C50 C51 C52 117.3(3) y
C50 C51 C61 120.8(3) y
C52 C51 C61 121.9(3) y
C53 C52 C51 121.6(4) y
C54 C53 C52 120.0(4) y
C53 C54 C55 119.3(4) y
C50 C55 C54 121.0(3) y
O6 C60 C61 119.7(3) y
O6 C60 C65 119.1(3) y
C61 C60 C65 121.1(3) y
C60 C61 C62 118.2(4) y
C60 C61 C51 120.8(3) y
C62 C61 C51 120.9(4) y
C63 C62 C61 121.1(4) y
C62 C63 C64 119.9(4) y
C63 C64 C65 120.2(4) y
C60 C65 C64 119.4(4) y
O7 C70 C75 119.1(3) y
O7 C70 C71 120.0(3) y
C75 C70 C71 120.8(3) y
C72 C71 C70 117.3(3) y
C72 C71 C81 121.9(3) y
C70 C71 C81 120.7(3) y
C73 C72 C71 122.0(3) y
C74 C73 C72 119.7(3) y
C73 C74 C75 119.5(3) y
C74 C75 C70 120.6(3) y
O8 C80 C85 118.4(3) y
O8 C80 C81 120.8(3) y
C85 C80 C81 120.8(3) y
C82 C81 C80 117.1(3) y
C82 C81 C71 120.8(3) y
C80 C81 C71 122.0(3) y
C83 C82 C81 122.4(3) y
C82 C83 C84 119.4(3) y
C83 C84 C85 119.9(3) y
C84 C85 C80 120.5(3) y
C103 N90 C91 111.1(2) y
C103 N90 C95 111.0(2) y
C91 N90 C95 105.6(2) y
C103 N90 C99 106.4(2) y
C91 N90 C99 111.8(2) y
C95 N90 C99 110.9(2) y
C92 C91 N90 117.5(3) y
C91 C92 C94 109.3(3) y
N90 C95 C96 117.6(3) y
C98 C96 C95 108.9(3) y
C100 C99 N90 117.4(3) y
C99 C100 C101 109.6(3) y
N90 C103 C104 117.1(2) y
C103 C104 C105 110.1(3) y
C120 N110 C114 111.4(2) y
C120 N110 C117 109.0(2) y
C114 N110 C117 108.29(19) y
C120 N110 C111 108.4(2) y
C114 N110 C111 108.2(2) y
C117 N110 C111 111.7(2) y
C112 C111 N110 116.2(2) y
C111 C112 C113 108.3(2) y
C115 C114 N110 116.8(2) y
C116 C115 C114 109.4(3) y
C118 C117 N110 115.6(2) y
C117 C118 C119 108.6(2) y
N110 C120 C121 116.5(3) y
C120 C121 C122 109.1(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 1.456(4) y
B1 O2 1.459(4) y
B1 O3 1.466(4) y
B1 O4 1.473(4) y
O1 C10 1.362(3) y
B2 O5 1.455(4) y
B2 O8 1.466(4) y
B2 O6 1.467(4) y
B2 O7 1.472(4) y
O2 C20 1.371(3) y
O3 C30 1.365(3) y
O4 C40 1.370(3) y
O5 C50 1.365(3) y
O6 C60 1.368(3) y
O7 C70 1.367(4) y
O8 C80 1.362(3) y
C10 C15 1.382(4) y
C10 C11 1.399(4) y
C11 C12 1.397(4) y
C11 C21 1.478(4) y
C12 C13 1.373(4) y
C13 C14 1.388(4) y
C14 C15 1.390(4) y
C20 C25 1.385(4) y
C20 C21 1.402(4) y
C21 C22 1.411(4) y
C22 C23 1.381(4) y
C23 C24 1.388(4) y
C24 C25 1.392(4) y
C30 C35 1.381(4) y
C30 C31 1.400(4) y
C31 C32 1.396(4) y
C31 C41 1.487(4) y
C32 C33 1.384(4) y
C33 C34 1.382(4) y
C34 C35 1.385(4) y
C40 C45 1.385(4) y
C40 C41 1.399(4) y
C41 C42 1.391(4) y
C42 C43 1.390(4) y
C43 C44 1.383(4) y
C44 C45 1.385(4) y
C50 C55 1.384(4) y
C50 C51 1.397(4) y
C51 C52 1.404(4) y
C51 C61 1.478(5) y
C52 C53 1.392(5) y
C53 C54 1.373(5) y
C54 C55 1.391(4) y
C60 C61 1.381(4) y
C60 C65 1.384(4) y
C61 C62 1.405(4) y
C62 C63 1.373(6) y
C63 C64 1.374(6) y
C64 C65 1.396(5) y
C70 C75 1.384(4) y
C70 C71 1.401(4) y
C71 C72 1.390(4) y
C71 C81 1.487(4) y
C72 C73 1.384(4) y
C73 C74 1.381(4) y
C74 C75 1.382(4) y
C80 C85 1.388(4) y
C80 C81 1.403(4) y
C81 C82 1.399(4) y
C82 C83 1.380(4) y
C83 C84 1.385(4) y
C84 C85 1.386(4) y
N90 C103 1.508(3) y
N90 C91 1.518(3) y
N90 C95 1.519(4) y
N90 C99 1.520(3) y
C91 C92 1.508(4) y
C92 C94 1.529(4) y
C95 C96 1.519(4) y
C96 C98 1.519(4) y
C99 C100 1.510(4) y
C100 C101 1.533(4) y
C103 C104 1.509(4) y
C104 C105 1.518(4) y
N110 C120 1.511(3) y
N110 C114 1.518(3) y
N110 C117 1.522(3) y
N110 C111 1.531(3) y
C111 C112 1.509(4) y
C112 C113 1.537(4) y
C114 C115 1.513(4) y
C115 C116 1.513(4) y
C117 C118 1.510(4) y
C118 C119 1.526(4) y
C120 C121 1.517(4) y
C121 C122 1.525(4) y
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_publ_flag
O2 B1 O1 C10 -37.3(4) y
O3 B1 O1 C10 -159.5(2) y
O4 B1 O1 C10 79.6(3) y
O1 B1 O2 C20 -49.8(3) y
O3 B1 O2 C20 67.0(3) y
O4 B1 O2 C20 -171.9(2) y
O1 B1 O3 C30 -167.6(2) y
O2 B1 O3 C30 70.4(3) y
O4 B1 O3 C30 -46.0(4) y
O1 B1 O4 C40 75.6(3) y
O2 B1 O4 C40 -162.4(2) y
O3 B1 O4 C40 -40.5(4) y
O8 B2 O5 C50 -75.3(3) y
O6 B2 O5 C50 40.6(3) y
O7 B2 O5 C50 162.5(2) y
O5 B2 O6 C60 45.4(4) y
O8 B2 O6 C60 167.3(3) y
O7 B2 O6 C60 -71.3(4) y
O5 B2 O7 C70 168.6(2) y
O8 B2 O7 C70 46.0(4) y
O6 B2 O7 C70 -69.7(3) y
O5 B2 O8 C80 -77.8(3) y
O6 B2 O8 C80 160.8(2) y
O7 B2 O8 C80 39.4(4) y
B1 O1 C10 C15 -112.2(3) y
B1 O1 C10 C11 71.4(3) y
O1 C10 C11 C12 174.6(2) y
C15 C10 C11 C12 -1.7(4) y
O1 C10 C11 C21 -7.9(4) y
C15 C10 C11 C21 175.8(2) y
C10 C11 C12 C13 2.5(4) y
C21 C11 C12 C13 -175.0(3) y
C11 C12 C13 C14 -1.1(4) y
C12 C13 C14 C15 -1.0(5) y
O1 C10 C15 C14 -176.8(2) y
C11 C10 C15 C14 -0.3(4) y
C13 C14 C15 C10 1.7(4) y
B1 O2 C20 C25 -114.8(3) y
B1 O2 C20 C21 69.4(3) y
O2 C20 C21 C22 178.4(2) y
C25 C20 C21 C22 2.6(4) y
O2 C20 C21 C11 1.6(4) y
C25 C20 C21 C11 -174.1(3) y
C12 C11 C21 C20 134.3(3) y
C10 C11 C21 C20 -43.2(4) y
C12 C11 C21 C22 -42.3(4) y
C10 C11 C21 C22 140.3(3) y
C20 C21 C22 C23 -1.0(4) y
C11 C21 C22 C23 175.6(3) y
C21 C22 C23 C24 -1.2(5) y
C22 C23 C24 C25 1.8(5) y
O2 C20 C25 C24 -177.9(3) y
C21 C20 C25 C24 -2.1(4) y
C23 C24 C25 C20 -0.2(5) y
B1 O3 C30 C35 -111.9(3) y
B1 O3 C30 C31 72.0(4) y
O3 C30 C31 C32 177.2(2) y
C35 C30 C31 C32 1.2(4) y
O3 C30 C31 C41 -4.4(4) y
C35 C30 C31 C41 179.6(3) y
C30 C31 C32 C33 -0.2(4) y
C41 C31 C32 C33 -178.6(3) y
C31 C32 C33 C34 0.0(5) y
C32 C33 C34 C35 -0.9(5) y
O3 C30 C35 C34 -178.2(3) y
C31 C30 C35 C34 -2.1(4) y
C33 C34 C35 C30 2.0(5) y
B1 O4 C40 C45 -118.1(3) y
B1 O4 C40 C41 67.6(3) y
O4 C40 C41 C42 176.0(2) y
C45 C40 C41 C42 1.9(4) y
O4 C40 C41 C31 -2.3(4) y
C45 C40 C41 C31 -176.5(2) y
C32 C31 C41 C42 -41.9(4) y
C30 C31 C41 C42 139.7(3) y
C32 C31 C41 C40 136.3(3) y
C30 C31 C41 C40 -42.0(4) y
C40 C41 C42 C43 -1.3(4) y
C31 C41 C42 C43 177.0(3) y
C41 C42 C43 C44 -0.1(4) y
C42 C43 C44 C45 1.0(4) y
C43 C44 C45 C40 -0.4(4) y
O4 C40 C45 C44 -175.4(2) y
C41 C40 C45 C44 -1.0(4) y
B2 O5 C50 C55 116.4(3) y
B2 O5 C50 C51 -68.4(3) y
O5 C50 C51 C52 -176.5(3) y
C55 C50 C51 C52 -1.4(4) y
O5 C50 C51 C61 3.8(4) y
C55 C50 C51 C61 178.8(3) y
C50 C51 C52 C53 0.3(5) y
C61 C51 C52 C53 -180.0(3) y
C51 C52 C53 C54 1.5(5) y
C52 C53 C54 C55 -2.1(5) y
O5 C50 C55 C54 176.0(3) y
C51 C50 C55 C54 0.8(5) y
C53 C54 C55 C50 1.0(5) y
B2 O6 C60 C61 -68.3(4) y
B2 O6 C60 C65 115.8(3) y
O6 C60 C61 C62 -177.7(2) y
C65 C60 C61 C62 -1.9(5) y
O6 C60 C61 C51 0.2(4) y
C65 C60 C61 C51 176.0(3) y
C50 C51 C61 C60 43.5(4) y
C52 C51 C61 C60 -136.3(3) y
C50 C51 C61 C62 -138.7(3) y
C52 C51 C61 C62 41.5(4) y
C60 C61 C62 C63 0.7(5) y
C51 C61 C62 C63 -177.1(3) y
C61 C62 C63 C64 0.9(6) y
C62 C63 C64 C65 -1.3(6) y
O6 C60 C65 C64 177.3(3) y
C61 C60 C65 C64 1.5(5) y
C63 C64 C65 C60 0.2(5) y
B2 O7 C70 C75 113.9(3) y
B2 O7 C70 C71 -70.4(3) y
O7 C70 C71 C72 -174.0(2) y
C75 C70 C71 C72 1.6(4) y
O7 C70 C71 C81 4.7(4) y
C75 C70 C71 C81 -179.7(3) y
C70 C71 C72 C73 -2.0(4) y
C81 C71 C72 C73 179.4(3) y
C71 C72 C73 C74 1.2(5) y
C72 C73 C74 C75 0.0(5) y
C73 C74 C75 C70 -0.3(5) y
O7 C70 C75 C74 175.1(3) y
C71 C70 C75 C74 -0.5(4) y
B2 O8 C80 C85 118.2(3) y
B2 O8 C80 C81 -66.1(4) y
O8 C80 C81 C82 -174.7(2) y
C85 C80 C81 C82 0.9(4) y
O8 C80 C81 C71 3.2(4) y
C85 C80 C81 C71 178.9(3) y
C72 C71 C81 C82 36.5(4) y
C70 C71 C81 C82 -142.2(3) y
C72 C71 C81 C80 -141.4(3) y
C70 C71 C81 C80 40.0(4) y
C80 C81 C82 C83 -1.5(4) y
C71 C81 C82 C83 -179.4(3) y
C81 C82 C83 C84 1.2(5) y
C82 C83 C84 C85 -0.5(5) y
C83 C84 C85 C80 0.0(5) y
O8 C80 C85 C84 175.5(3) y
C81 C80 C85 C84 -0.3(4) y
C103 N90 C91 C92 -60.4(3) y
C95 N90 C91 C92 179.2(3) y
C99 N90 C91 C92 58.4(4) y
N90 C91 C92 C94 168.6(2) y
C103 N90 C95 C96 58.6(3) y
C91 N90 C95 C96 179.2(2) y
C99 N90 C95 C96 -59.5(3) y
N90 C95 C96 C98 171.8(2) y
C103 N90 C99 C100 -175.6(3) y
C91 N90 C99 C100 62.9(4) y
C95 N90 C99 C100 -54.7(3) y
N90 C99 C100 C101 179.5(3) y
C91 N90 C103 C104 -51.1(3) y
C95 N90 C103 C104 66.2(3) y
C99 N90 C103 C104 -173.0(2) y
N90 C103 C104 C105 -177.9(2) y
C120 N110 C111 C112 -166.2(2) y
C114 N110 C111 C112 73.0(3) y
C117 N110 C111 C112 -46.1(3) y
N110 C111 C112 C113 -165.4(2) y
C120 N110 C114 C115 61.1(3) y
C117 N110 C114 C115 -58.7(3) y
C111 N110 C114 C115 -180.0(2) y
N110 C114 C115 C116 -169.4(2) y
C120 N110 C117 C118 59.3(3) y
C114 N110 C117 C118 -179.4(2) y
C111 N110 C117 C118 -60.4(3) y
N110 C117 C118 C119 175.6(2) y
C114 N110 C120 C121 52.5(3) y
C117 N110 C120 C121 171.9(2) y
C111 N110 C120 C121 -66.3(3) y
N110 C120 C121 C122 178.3(2) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144293
