#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:28:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179531 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/00/4500047.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_4500047
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, C3 H7 N O, C4 H12 N'
_chemical_formula_sum            'C31 H35 B N2 O5'
_chemical_formula_weight         526.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.5053(9)
_cell_length_b                   30.5053(9)
_cell_length_c                   12.1560(4)
_cell_measurement_reflns_used    11960
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      71.83
_cell_measurement_theta_min      2.90
_cell_volume                     11312.0(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34747
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.11
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        -1.54
_diffrn_standards_number         375
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.055
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5558
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.516
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1130P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                2990
_reflns_number_total             5558
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw797
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               4500047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.10719(8) -0.33126(8) -0.15008(18) 0.0529(7) Uani 1 1 d . . .
O2 O -0.18680(8) -0.33899(8) -0.15292(19) 0.0567(7) Uani 1 1 d . . .
O3 O -0.15474(8) -0.29670(7) -0.28645(17) 0.0481(6) Uani 1 1 d . . .
O4 O -0.13763(8) -0.37475(7) -0.28263(19) 0.0547(7) Uani 1 1 d . . .
C10 C -0.10754(13) -0.30614(12) -0.0584(3) 0.0533(9) Uani 1 1 d . . .
C11 C -0.13306(14) -0.31785(13) 0.0319(3) 0.0591(10) Uani 1 1 d . . .
C12 C -0.13065(18) -0.29161(16) 0.1270(3) 0.0788(14) Uani 1 1 d . . .
H12 H -0.1477 -0.2986 0.1889 0.089(15) Uiso 1 1 d R . .
C13 C -0.10332(19) -0.25581(17) 0.1322(4) 0.0854(15) Uani 1 1 d . . .
H13 H -0.1026 -0.2383 0.1957 0.088(14) Uiso 1 1 d R . .
C14 C -0.07775(17) -0.24496(16) 0.0429(4) 0.0822(15) Uani 1 1 d . . .
H14 H -0.0586 -0.2209 0.0466 0.091(15) Uiso 1 1 d R . .
C15 C -0.07944(14) -0.27013(14) -0.0520(4) 0.0655(11) Uani 1 1 d . . .
H15 H -0.0618 -0.2630 -0.1127 0.063(12) Uiso 1 1 d R . .
C20 C -0.18598(13) -0.36694(13) -0.0656(3) 0.0579(10) Uani 1 1 d . . .
C21 C -0.16129(13) -0.35724(13) 0.0280(3) 0.0578(10) Uani 1 1 d . . .
C22 C -0.16363(17) -0.38597(16) 0.1165(3) 0.0754(13) Uani 1 1 d . . .
H22 H -0.1475 -0.3799 0.1805 0.098(17) Uiso 1 1 d R . .
C23 C -0.18940(19) -0.42314(18) 0.1132(4) 0.0901(16) Uani 1 1 d . . .
H23 H -0.1906 -0.4421 0.1742 0.105(17) Uiso 1 1 d R . .
C24 C -0.21370(17) -0.43264(17) 0.0198(4) 0.0850(14) Uani 1 1 d . . .
H24 H -0.2309 -0.4581 0.0163 0.099(17) Uiso 1 1 d R . .
C25 C -0.21226(15) -0.40443(15) -0.0682(4) 0.0729(12) Uani 1 1 d . . .
H25 H -0.2290 -0.4108 -0.1311 0.063(12) Uiso 1 1 d R . .
C30 C -0.12831(12) -0.28906(11) -0.3743(3) 0.0473(9) Uani 1 1 d . . .
C31 C -0.12921(12) -0.31650(12) -0.4668(3) 0.0494(9) Uani 1 1 d . . .
C32 C -0.10357(14) -0.30515(14) -0.5572(3) 0.0646(11) Uani 1 1 d . . .
H32 H -0.1040 -0.3233 -0.6198 0.070(12) Uiso 1 1 d R . .
C33 C -0.07765(15) -0.26819(15) -0.5574(3) 0.0699(12) Uani 1 1 d . . .
H33 H -0.0609 -0.2612 -0.6197 0.067(12) Uiso 1 1 d R . .
C34 C -0.07647(14) -0.24160(14) -0.4656(3) 0.0649(11) Uani 1 1 d . . .
H34 H -0.0585 -0.2166 -0.4645 0.073(13) Uiso 1 1 d R . .
C35 C -0.10156(13) -0.25200(13) -0.3746(3) 0.0558(10) Uani 1 1 d . . .
H35 H -0.1009 -0.2338 -0.3123 0.052(10) Uiso 1 1 d R . .
C40 C -0.16000(12) -0.38367(12) -0.3763(3) 0.0507(9) Uani 1 1 d . . .
C41 C -0.15706(12) -0.35649(12) -0.4685(3) 0.0503(9) Uani 1 1 d . . .
C42 C -0.17969(13) -0.36891(14) -0.5637(3) 0.0619(11) Uani 1 1 d . . .
H42 H -0.1791 -0.3504 -0.6255 0.068(12) Uiso 1 1 d R . .
C43 C -0.20328(14) -0.40721(15) -0.5692(4) 0.0704(12) Uani 1 1 d . . .
H43 H -0.2182 -0.4149 -0.6340 0.094(15) Uiso 1 1 d R . .
C44 C -0.20486(14) -0.43438(14) -0.4783(4) 0.0678(12) Uani 1 1 d . . .
H44 H -0.2204 -0.4609 -0.4819 0.081(14) Uiso 1 1 d R . .
C45 C -0.18365(13) -0.42272(13) -0.3822(3) 0.0600(10) Uani 1 1 d . . .
H45 H -0.1848 -0.4412 -0.3204 0.063(12) Uiso 1 1 d R . .
B1 B -0.14641(13) -0.33524(13) -0.2183(3) 0.0471(10) Uani 1 1 d . . .
N1 N -0.061130(16) -0.456390(14) -0.12291(4) 0.0663(2) Uani 1 1 d D . .
C1 C -0.10554(3) -0.46844(3) -0.15563(12) 0.1392(6) Uani 1 1 d D . .
H1A H -0.1168 -0.4906 -0.1058 0.209 Uiso 1 1 calc R . .
H1B H -0.1051 -0.4800 -0.2299 0.209 Uiso 1 1 calc R . .
H1C H -0.1242 -0.4427 -0.1530 0.209 Uiso 1 1 calc R . .
C2 C -0.03237(4) -0.49434(3) -0.13343(11) 0.1224(5) Uani 1 1 d D . .
H2A H -0.0271 -0.5003 -0.2107 0.184 Uiso 1 1 calc R . .
H2B H -0.0461 -0.5196 -0.0995 0.184 Uiso 1 1 calc R . .
H2C H -0.0047 -0.4883 -0.0971 0.184 Uiso 1 1 calc R . .
C3 C -0.06137(5) -0.44150(6) -0.00880(10) 0.1822(11) Uani 1 1 d D . .
H3A H -0.0317 -0.4343 0.0137 0.273 Uiso 1 1 calc R . .
H3B H -0.0728 -0.4646 0.0380 0.273 Uiso 1 1 calc R . .
H3C H -0.0798 -0.4157 -0.0022 0.273 Uiso 1 1 calc R . .
C4 C -0.04529(3) -0.42117(4) -0.19372(14) 0.1874(11) Uani 1 1 d D . .
H4A H -0.0307 -0.4336 -0.2573 0.281 Uiso 1 1 calc R . .
H4B H -0.0248 -0.4030 -0.1531 0.281 Uiso 1 1 calc R . .
H4C H -0.0699 -0.4034 -0.2178 0.281 Uiso 1 1 calc R . .
O50 O -0.06484(6) -0.47697(6) 0.59575(15) 0.1152(5) Uani 0.50 1 d PD A 1
C50 C -0.06038(6) -0.45344(10) 0.5190(2) 0.1367(9) Uani 0.50 1 d PD A 1
H50 H -0.0543 -0.4246 0.5419 0.164 Uiso 0.50 1 calc P B 1
N50 N -0.06152(8) -0.45618(9) 0.4063(3) 0.1209(9) Uani 0.50 1 d PD A 1
C51 C -0.0698(2) -0.49498(11) 0.3622(3) 0.1366(9) Uani 0.50 1 d PD A 1
H51A H -0.0467 -0.5024 0.3106 0.257 Uiso 0.50 1 calc PR A 1
H51B H -0.0976 -0.4940 0.3239 0.257 Uiso 0.50 1 calc PR A 1
H51C H -0.0710 -0.5170 0.4197 0.257 Uiso 0.50 1 calc PR A 1
C52 C -0.05462(11) -0.42117(11) 0.3479(2) 0.1350(9) Uani 0.50 1 d PD A 1
H52A H -0.0583 -0.4288 0.2710 0.162 Uiso 0.50 1 d PR A 1
H52B H -0.0755 -0.3985 0.3677 0.162 Uiso 0.50 1 d PR A 1
H52C H -0.0250 -0.4105 0.3599 0.162 Uiso 0.50 1 d PR A 1
O60 O 0.01144(7) -0.47416(8) 0.3947(2) 0.1345(6) Uani 0.50 1 d PD C 2
C60 C -0.01939(7) -0.45782(8) 0.3520(2) 0.1599(13) Uani 0.50 1 d PD C 2
H60 H -0.0110 -0.4437 0.2866 0.192 Uiso 0.50 1 calc P D 2
N60 N -0.06362(10) -0.45328(7) 0.3690(3) 0.1424(14) Uani 0.50 1 d PD C 2
C61 C -0.08062(9) -0.47148(10) 0.4581(2) 0.1230(8) Uani 0.50 1 d PD C 2
H61A H -0.1111 -0.4788 0.4446 0.148 Uiso 0.50 1 calc PR C 2
H61B H -0.0787 -0.4511 0.5191 0.148 Uiso 0.50 1 calc PR C 2
H61C H -0.0645 -0.4979 0.4759 0.148 Uiso 0.50 1 calc PR C 2
C62 C -0.08695(9) -0.43159(10) 0.2979(2) 0.1348(9) Uani 0.50 1 d PD C 2
H62A H -0.0702 -0.4276 0.2308 0.162 Uiso 0.50 1 calc PR C 2
H62B H -0.0945 -0.4032 0.3281 0.162 Uiso 0.50 1 calc PR C 2
H62C H -0.1135 -0.4478 0.2817 0.162 Uiso 0.50 1 calc PR C 2
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
C10 O1 B1 120.6(3) y
C20 O2 B1 117.0(3) y
C30 O3 B1 118.7(3) y
C40 O4 B1 121.5(3) y
O1 C10 C11 120.6(4) y
O1 C10 C15 119.2(4) y
C11 C10 C15 120.1(4) y
C10 C11 C12 118.2(4) y
C10 C11 C21 120.6(3) y
C12 C11 C21 121.3(4) y
C13 C12 C11 121.4(5) y
C13 C12 H12 118.6 ?
C11 C12 H12 120.1 ?
C12 C13 C14 119.9(4) y
C12 C13 H13 120.3 ?
C14 C13 H13 119.8 ?
C13 C14 C15 120.1(5) y
C13 C14 H14 120.2 ?
C15 C14 H14 119.7 ?
C14 C15 C10 120.4(5) y
C14 C15 H15 120.2 ?
C10 C15 H15 119.4 ?
O2 C20 C21 120.8(4) y
O2 C20 C25 119.0(4) y
C21 C20 C25 120.1(4) y
C22 C21 C20 118.0(4) y
C22 C21 C11 121.1(4) y
C20 C21 C11 120.9(3) y
C23 C22 C21 121.7(5) y
C23 C22 H22 119 ?
C21 C22 H22 119.3 ?
C22 C23 C24 120.0(4) y
C22 C23 H23 120.3 ?
C24 C23 H23 119.7 ?
C25 C24 C23 119.3(5) y
C25 C24 H24 120.1 ?
C23 C24 H24 120.6 ?
C24 C25 C20 120.9(5) y
C24 C25 H25 119.2 ?
C20 C25 H25 119.9 ?
O3 C30 C35 119.2(3) y
O3 C30 C31 121.1(3) y
C35 C30 C31 119.6(3) y
C32 C31 C30 118.3(4) y
C32 C31 C41 120.9(3) y
C30 C31 C41 120.8(3) y
C33 C32 C31 121.8(4) y
C33 C32 H32 119.3 ?
C31 C32 H32 119 ?
C32 C33 C34 119.7(4) y
C32 C33 H33 120.1 ?
C34 C33 H33 120.3 ?
C33 C34 C35 119.9(4) y
C33 C34 H34 120.3 ?
C35 C34 H34 119.8 ?
C34 C35 C30 120.8(4) y
C34 C35 H35 119.8 ?
C30 C35 H35 119.4 ?
O4 C40 C45 118.4(3) y
O4 C40 C41 121.5(3) y
C45 C40 C41 119.9(3) y
C40 C41 C42 118.1(4) y
C40 C41 C31 120.8(3) y
C42 C41 C31 121.0(3) y
C43 C42 C41 121.9(4) y
C43 C42 H42 118.8 ?
C41 C42 H42 119.3 ?
C42 C43 C44 119.3(4) y
C42 C43 H43 120.4 ?
C44 C43 H43 120.3 ?
C43 C44 C45 120.3(4) y
C43 C44 H44 119.9 ?
C45 C44 H44 119.8 ?
C44 C45 C40 120.4(4) y
C44 C45 H45 120.2 ?
C40 C45 H45 119.4 ?
O3 B1 O4 113.1(3) y
O3 B1 O1 113.4(3) y
O4 B1 O1 102.8(3) y
O3 B1 O2 102.9(3) y
O4 B1 O2 112.3(3) y
O1 B1 O2 112.7(3) y
C1 N1 C2 109.56(5) y
C1 N1 C4 109.41(5) y
C2 N1 C4 109.49(5) y
C1 N1 C3 109.44(6) y
C2 N1 C3 109.47(6) y
C4 N1 C3 109.45(6) y
N1 C1 H1A 109.5 ?
N1 C1 H1B 109.4 ?
H1A C1 H1B 109.5 ?
N1 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
N1 C2 H2A 109.5 ?
N1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
N1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
N1 C3 H3A 109.5 ?
N1 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
N1 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
N1 C4 H4A 109.5 ?
N1 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
N1 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
O50 C50 N50 138.2(3) y
O50 C50 H50 110.9 ?
N50 C50 H50 110.9 ?
C52 N50 C51 123.0(2) y
C52 N50 C50 119.41(18) y
C51 N50 C50 117.64(18) y
N50 C51 H51A 109.5 ?
N50 C51 H51B 109.4 ?
H51A C51 H51B 109.5 ?
N50 C51 H51C 109.6 ?
H51A C51 H51C 109.5 ?
H51B C51 H51C 109.5 ?
N50 C52 H52A 108.1 ?
N50 C52 H52B 110.1 ?
H52A C52 H52B 109.5 ?
N50 C52 H52C 110.2 ?
H52A C52 H52C 109.5 ?
H52B C52 H52C 109.5 ?
O60 C60 N60 139.3(2) y
O60 C60 H60 110.3 ?
N60 C60 H60 110.4 ?
C62 N60 C61 122.9(2) y
C62 N60 C60 119.33(18) y
C61 N60 C60 117.79(18) y
N60 C61 H61A 109.5 ?
N60 C61 H61B 109.2 ?
H61A C61 H61B 109.5 ?
N60 C61 H61C 109.6 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
N60 C62 H62A 109.4 ?
N60 C62 H62B 109.5 ?
H62A C62 H62B 109.5 ?
N60 C62 H62C 109.5 ?
H62A C62 H62C 109.5 ?
H62B C62 H62C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 1.353(4) y
O1 B1 1.461(4) y
O2 C20 1.362(4) y
O2 B1 1.471(4) y
O3 C30 1.358(4) y
O3 B1 1.460(4) y
O4 C40 1.355(4) y
O4 B1 1.461(5) y
C10 C11 1.392(5) y
C10 C15 1.395(5) y
C11 C12 1.408(5) y
C11 C21 1.479(6) y
C12 C13 1.376(7) y
C12 H12 0.9398 ?
C13 C14 1.377(7) y
C13 H13 0.9398 ?
C14 C15 1.386(6) y
C14 H14 0.9394 ?
C15 H15 0.9399 ?
C20 C21 1.396(5) y
C20 C25 1.397(5) y
C21 C22 1.389(5) y
C22 C23 1.380(7) y
C22 H22 0.9399 ?
C23 C24 1.387(7) y
C23 H23 0.9398 ?
C24 C25 1.373(6) y
C24 H24 0.9395 ?
C25 H25 0.9399 ?
C30 C35 1.394(5) y
C30 C31 1.402(5) y
C31 C32 1.393(5) y
C31 C41 1.487(5) y
C32 C33 1.377(6) y
C32 H32 0.94 ?
C33 C34 1.379(6) y
C33 H33 0.9396 ?
C34 C35 1.382(5) y
C34 H34 0.9395 ?
C35 H35 0.9398 ?
C40 C45 1.395(5) y
C40 C41 1.396(5) y
C41 C42 1.400(5) y
C42 C43 1.374(6) y
C42 H42 0.9398 ?
C43 C44 1.382(6) y
C43 H43 0.9399 ?
C44 C45 1.382(5) y
C44 H44 0.9396 ?
C45 H45 0.9398 ?
N1 C1 1.4591(7) y
N1 C2 1.4582(7) y
N1 C4 1.4591(8) y
N1 C3 1.4596(9) y
C1 H1a 0.97 ?
C1 H1b 0.97 ?
C1 H1c 0.97 ?
C2 H2a 0.97 ?
C2 H2b 0.97 ?
C2 H2c 0.97 ?
C3 H3a 0.97 ?
C3 H3b 0.97 ?
C3 H3c 0.97 ?
C4 H4a 0.97 ?
C4 H4b 0.97 ?
C4 H4c 0.97 ?
O50 C50 1.185(2) y
C50 N50 1.373(3) y
C50 H50 0.9389 ?
N50 C52 1.299(2) y
N50 C51 1.324(2) y
C51 H51a 0.97 ?
C51 H51b 0.97 ?
C51 H51c 0.97 ?
C52 H52a 0.97 ?
C52 H52b 0.9701 ?
C52 H52c 0.9703 ?
O60 C60 1.184(2) y
C60 N60 1.372(3) y
C60 H60 0.9395 ?
N60 C62 1.300(2) y
N60 C61 1.323(2) y
C61 H61a 0.97 ?
C61 H61b 0.97 ?
C61 H61c 0.97 ?
C62 H62a 0.97 ?
C62 H62b 0.97 ?
C62 H62c 0.97 ?
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
B1 O1 C10 C11 66.9(4) y
B1 O1 C10 C15 -117.9(4) y
O1 C10 C11 C12 177.2(3) y
C15 C10 C11 C12 2.1(6) y
O1 C10 C11 C21 -1.9(5) y
C15 C10 C11 C21 -176.9(3) y
C10 C11 C12 C13 -1.2(6) y
C21 C11 C12 C13 177.8(4) y
C11 C12 C13 C14 0.3(7) y
C12 C13 C14 C15 -0.2(7) y
C13 C14 C15 C10 1.0(6) y
O1 C10 C15 C14 -177.2(3) y
C11 C10 C15 C14 -2.0(6) y
B1 O2 C20 C21 70.1(5) y
B1 O2 C20 C25 -113.6(4) y
O2 C20 C21 C22 176.7(3) y
C25 C20 C21 C22 0.4(6) y
O2 C20 C21 C11 -4.1(6) y
C25 C20 C21 C11 179.6(4) y
C10 C11 C21 C22 136.9(4) y
C12 C11 C21 C22 -42.1(6) y
C10 C11 C21 C20 -42.3(6) y
C12 C11 C21 C20 138.7(4) y
C20 C21 C22 C23 0.1(6) y
C11 C21 C22 C23 -179.1(4) y
C21 C22 C23 C24 0.2(7) y
C22 C23 C24 C25 -0.9(8) y
C23 C24 C25 C20 1.4(7) y
O2 C20 C25 C24 -177.5(4) y
C21 C20 C25 C24 -1.2(7) y
B1 O3 C30 C35 -114.5(4) y
B1 O3 C30 C31 68.8(4) y
O3 C30 C31 C32 175.6(3) y
C35 C30 C31 C32 -1.1(5) y
O3 C30 C31 C41 -4.0(5) y
C35 C30 C31 C41 179.4(3) y
C30 C31 C32 C33 0.3(6) y
C41 C31 C32 C33 179.8(4) y
C31 C32 C33 C34 0.6(7) y
C32 C33 C34 C35 -0.6(6) y
C33 C34 C35 C30 -0.3(6) y
O3 C30 C35 C34 -175.6(3) y
C31 C30 C35 C34 1.1(5) y
B1 O4 C40 C45 -121.2(4) y
B1 O4 C40 C41 63.7(5) y
O4 C40 C41 C42 177.3(3) y
C45 C40 C41 C42 2.4(5) y
O4 C40 C41 C31 -0.2(5) y
C45 C40 C41 C31 -175.2(3) y
C32 C31 C41 C40 138.7(4) y
C30 C31 C41 C40 -41.8(5) y
C32 C31 C41 C42 -38.8(5) y
C30 C31 C41 C42 140.8(4) y
C40 C41 C42 C43 -1.9(6) y
C31 C41 C42 C43 175.7(4) y
C41 C42 C43 C44 0.1(6) y
C42 C43 C44 C45 1.3(6) y
C43 C44 C45 C40 -0.7(6) y
O4 C40 C45 C44 -176.3(3) y
C41 C40 C45 C44 -1.1(6) y
C30 O3 B1 O4 -44.4(4) y
C30 O3 B1 O1 72.3(4) y
C30 O3 B1 O2 -165.7(3) y
C40 O4 B1 O3 -39.2(5) y
C40 O4 B1 O1 -161.9(3) y
C40 O4 B1 O2 76.7(4) y
C10 O1 B1 O3 75.9(4) y
C10 O1 B1 O4 -161.6(3) y
C10 O1 B1 O2 -40.5(4) y
C20 O2 B1 O3 -167.6(3) y
C20 O2 B1 O4 70.5(4) y
C20 O2 B1 O1 -45.0(4) y
O50 C50 N50 C52 179.98(5) y
O50 C50 N50 C51 0.01(5) y
O60 C60 N60 C62 -179.97(5) y
O60 C60 N60 C61 -0.03(5) y
