#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:28:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179531 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/00/4500044.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_4500044
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, C8 H12 N, 2(C H4 O) '
_chemical_formula_sum            'C34 H36 B N O6'
_chemical_formula_weight         565.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 104.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.449(3)
_cell_length_b                   12.011(2)
_cell_length_c                   17.798(4)
_cell_measurement_reflns_used    25270
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2983.7(11)
_computing_cell_refinement       'Nonius Collect (Nonius 1989)'
_computing_data_collection       'Nonius Collect (Nonius 1989)'
_computing_data_reduction        Denzo
_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      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21756
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ScalePack
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0053(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0542
_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)+(0.0680P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                3617
_reflns_number_total             6810
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jw1034
_cod_original_cell_volume        2983.8(10)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4500044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.2500 0.5943(3) 0.2500 0.0303(7) Uani 1 2 d S
O1 O 0.33754(9) 0.52820(10) 0.27380(8) 0.0320(3) Uani 1 1 d .
O2 O 0.26851(10) 0.66323(10) 0.18677(8) 0.0315(3) Uani 1 1 d .
C10 C 0.33903(15) 0.43606(16) 0.31871(13) 0.0335(5) Uani 1 1 d .
C11 C 0.40273(16) 0.43287(17) 0.39225(13) 0.0392(5) Uani 1 1 d .
H11 H 0.4429 0.4950 0.4106 0.047 Uiso 1 1 calc R
C12 C 0.40770(18) 0.33899(19) 0.43898(14) 0.0476(6) Uani 1 1 d .
H12 H 0.4512 0.3373 0.4892 0.057 Uiso 1 1 calc R
C13 C 0.34965(18) 0.24843(19) 0.41256(16) 0.0510(7) Uani 1 1 d .
H13 H 0.3518 0.1850 0.4449 0.061 Uiso 1 1 calc R
C14 C 0.28798(17) 0.25055(17) 0.33838(15) 0.0442(6) Uani 1 1 d .
H14 H 0.2489 0.1875 0.3202 0.053 Uiso 1 1 calc R
C15 C 0.28211(15) 0.34338(15) 0.28984(13) 0.0362(5) Uani 1 1 d .
C20 C 0.21301(14) 0.75522(15) 0.16151(12) 0.0292(5) Uani 1 1 d .
C21 C 0.21742(14) 0.84736(15) 0.21010(12) 0.0297(5) Uani 1 1 d .
C22 C 0.16163(15) 0.94015(16) 0.18086(13) 0.0366(5) Uani 1 1 d .
H22 H 0.1627 1.0030 0.2135 0.044 Uiso 1 1 calc R
C23 C 0.10458(16) 0.94237(17) 0.10514(13) 0.0403(6) Uani 1 1 d .
H23 H 0.0660 1.0056 0.0864 0.048 Uiso 1 1 calc R
C24 C 0.10434(16) 0.85164(18) 0.05701(13) 0.0405(5) Uani 1 1 d .
H24 H 0.0672 0.8537 0.0045 0.049 Uiso 1 1 calc R
C25 C 0.15778(15) 0.75846(17) 0.08494(12) 0.0353(5) Uani 1 1 d .
H25 H 0.1569 0.6962 0.0518 0.042 Uiso 1 1 calc R
B2 B 0.7500 0.4284(2) 0.2500 0.0285(7) Uani 1 2 d S
O3 O 0.66422(9) 0.49618(10) 0.22071(8) 0.0293(3) Uani 1 1 d .
O4 O 0.75305(9) 0.36064(10) 0.18253(7) 0.0291(3) Uani 1 1 d .
C30 C 0.64837(14) 0.58880(15) 0.26097(11) 0.0280(5) Uani 1 1 d .
C31 C 0.56742(14) 0.59165(17) 0.28953(12) 0.0330(5) Uani 1 1 d .
H31 H 0.5264 0.5287 0.2838 0.040 Uiso 1 1 calc R
C32 C 0.54658(15) 0.68679(17) 0.32653(12) 0.0366(5) Uani 1 1 d .
H32 H 0.4910 0.6891 0.3457 0.044 Uiso 1 1 calc R
C33 C 0.60682(16) 0.77814(17) 0.33549(13) 0.0386(5) Uani 1 1 d .
H33 H 0.5934 0.8428 0.3616 0.046 Uiso 1 1 calc R
C34 C 0.68670(15) 0.77493(16) 0.30626(12) 0.0360(5) Uani 1 1 d .
H34 H 0.7277 0.8379 0.3127 0.043 Uiso 1 1 calc R
C35 C 0.70854(14) 0.68119(15) 0.26741(12) 0.0298(5) Uani 1 1 d .
C40 C 0.81277(14) 0.26933(15) 0.19355(11) 0.0282(5) Uani 1 1 d .
C41 C 0.89013(15) 0.26873(17) 0.16068(12) 0.0335(5) Uani 1 1 d .
H41 H 0.9027 0.3320 0.1328 0.040 Uiso 1 1 calc R
C42 C 0.94868(15) 0.17664(17) 0.16845(13) 0.0370(5) Uani 1 1 d .
H42 H 1.0017 0.1766 0.1461 0.044 Uiso 1 1 calc R
C43 C 0.93041(15) 0.08418(17) 0.20866(12) 0.0381(5) Uani 1 1 d .
H43 H 0.9709 0.0208 0.2141 0.046 Uiso 1 1 calc R
C44 C 0.85281(15) 0.08430(16) 0.24102(12) 0.0344(5) Uani 1 1 d .
H44 H 0.8404 0.0206 0.2685 0.041 Uiso 1 1 calc R
C45 C 0.79268(14) 0.17707(15) 0.23370(11) 0.0290(5) Uani 1 1 d .
N50 N 0.40703(12) 0.62656(13) 0.10353(10) 0.0342(4) Uani 1 1 d .
H50A H 0.3682 0.6424 0.1350 0.051 Uiso 1 1 calc R
H50B H 0.4409 0.5635 0.1205 0.051 Uiso 1 1 calc R
H50C H 0.3708 0.6163 0.0540 0.051 Uiso 1 1 calc R
C50 C 0.47509(15) 0.72160(17) 0.10535(13) 0.0363(5) Uani 1 1 d .
H50 H 0.5094 0.7362 0.1609 0.044 Uiso 1 1 calc R
C51 C 0.54874(17) 0.68659(19) 0.06291(14) 0.0471(6) Uani 1 1 d .
H51A H 0.5163 0.6675 0.0090 0.071 Uiso 1 1 calc R
H51B H 0.5840 0.6216 0.0888 0.071 Uiso 1 1 calc R
H51C H 0.5935 0.7480 0.0634 0.071 Uiso 1 1 calc R
C52 C 0.42022(15) 0.82520(17) 0.07315(13) 0.0366(5) Uani 1 1 d .
C53 C 0.3698(2) 0.8347(2) -0.00418(15) 0.0582(7) Uani 1 1 d .
H53 H 0.3683 0.7739 -0.0386 0.070 Uiso 1 1 calc R
C54 C 0.3216(2) 0.9318(2) -0.03177(17) 0.0642(8) Uani 1 1 d .
H54 H 0.2866 0.9363 -0.0848 0.077 Uiso 1 1 calc R
C55 C 0.3235(2) 1.0213(2) 0.01585(18) 0.0593(7) Uani 1 1 d .
H55 H 0.2919 1.0887 -0.0038 0.071 Uiso 1 1 calc R
C56 C 0.3722(2) 1.0118(2) 0.09268(18) 0.0697(9) Uani 1 1 d .
H56 H 0.3733 1.0729 0.1268 0.084 Uiso 1 1 calc R
C57 C 0.4198(2) 0.91445(19) 0.12112(16) 0.0549(7) Uani 1 1 d .
H57 H 0.4526 0.9094 0.1746 0.066 Uiso 1 1 calc R
C60 C 0.75844(17) 0.5350(2) 0.02654(14) 0.0485(6) Uani 1 1 d .
H60A H 0.7538 0.5957 0.0622 0.073 Uiso 1 1 calc R
H60B H 0.7373 0.5618 -0.0272 0.073 Uiso 1 1 calc R
H60C H 0.8250 0.5097 0.0372 0.073 Uiso 1 1 calc R
O60 O 0.69988(13) 0.44620(13) 0.03707(9) 0.0542(5) Uani 1 1 d .
H60 H 0.7192 0.4218 0.0827 0.081 Uiso 1 1 calc R
C61 C 0.45461(18) 0.3215(2) 0.14925(15) 0.0520(7) Uani 1 1 d .
H61A H 0.4999 0.2592 0.1567 0.078 Uiso 1 1 calc R
H61B H 0.3964 0.3021 0.1092 0.078 Uiso 1 1 calc R
H61C H 0.4381 0.3371 0.1983 0.078 Uiso 1 1 calc R
O61 O 0.49726(10) 0.41749(11) 0.12555(9) 0.0418(4) Uani 1 1 d .
H61 H 0.5509 0.4289 0.1567 0.063 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 0.0033 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'
N N 0.0061 0.0033 '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_
_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 . 114.2(2) y
O1 B1 O2 2 2 102.23(8) y
O1 B1 O2 . 2 113.45(8) y
O1 B1 O2 2 . 113.45(8) y
O1 B1 O2 . . 102.23(8) y
O2 B1 O2 2 . 111.8(2) y
C10 O1 B1 . . 119.53(15) y
C20 O2 B1 . . 119.74(14) y
O1 C10 C11 . . 118.71(18) y
O1 C10 C15 . . 120.78(19) y
C11 C10 C15 . . 120.38(19) y
C12 C11 C10 . . 120.2(2) y
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C13 C12 C11 . . 120.1(2) y
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 119.6(2) y
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C13 C14 C15 . . 121.5(2) y
C13 C14 H14 . . 119.2 ?
C15 C14 H14 . . 119.2 ?
C14 C15 C10 . . 118.1(2) y
C14 C15 C15 . 2 120.94(16) y
C10 C15 C15 . 2 120.98(15) y
O2 C20 C25 . . 118.87(18) y
O2 C20 C21 . . 120.45(18) y
C25 C20 C21 . . 120.51(18) y
C22 C21 C20 . . 118.22(19) y
C22 C21 C21 . 2 121.22(14) y
C20 C21 C21 . 2 120.52(14) y
C23 C22 C21 . . 121.3(2) y
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C24 C23 C22 . . 119.4(2) y
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C25 C24 C23 . . 120.3(2) y
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C24 C25 C20 . . 120.2(2) y
C24 C25 H25 . . 119.9 ?
C20 C25 H25 . . 119.9 ?
O4 B2 O4 2_655 . 112.3(2) y
O4 B2 O3 2_655 . 113.60(8) y
O4 B2 O3 . . 102.72(7) y
O4 B2 O3 2_655 2_655 102.72(7) y
O4 B2 O3 . 2_655 113.60(8) y
O3 B2 O3 . 2_655 112.3(2) y
C30 O3 B2 . . 120.35(14) y
C40 O4 B2 . . 118.51(14) y
O3 C30 C31 . . 118.67(17) y
O3 C30 C35 . . 120.14(18) y
C31 C30 C35 . . 121.00(18) y
C32 C31 C30 . . 119.92(19) y
C32 C31 H31 . . 120 ?
C30 C31 H31 . . 120 ?
C33 C32 C31 . . 120.0(2) y
C33 C32 H32 . . 120 ?
C31 C32 H32 . . 120 ?
C34 C33 C32 . . 119.70(19) y
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
C33 C34 C35 . . 121.65(19) y
C33 C34 H34 . . 119.2 ?
C35 C34 H34 . . 119.2 ?
C30 C35 C34 . . 117.70(19) y
C30 C35 C35 . 2_655 121.23(14) y
C34 C35 C35 . 2_655 121.05(14) y
O4 C40 C41 . . 119.12(17) y
O4 C40 C45 . . 120.11(18) y
C41 C40 C45 . . 120.69(17) y
C42 C41 C40 . . 120.14(19) y
C42 C41 H41 . . 119.9 ?
C40 C41 H41 . . 119.9 ?
C41 C42 C43 . . 120.1(2) y
C41 C42 H42 . . 119.9 ?
C43 C42 H42 . . 119.9 ?
C42 C43 C44 . . 119.81(19) y
C42 C43 H43 . . 120.1 ?
C44 C43 H43 . . 120.1 ?
C43 C44 C45 . . 120.78(19) y
C43 C44 H44 . . 119.6 ?
C45 C44 H44 . . 119.6 ?
C40 C45 C44 . . 118.44(19) y
C40 C45 C45 . 2_655 120.23(13) y
C44 C45 C45 . 2_655 121.31(14) y
C50 N50 H50A . . 109.5 ?
C50 N50 H50B . . 109.5 ?
H50A N50 H50B . . 109.5 ?
C50 N50 H50C . . 109.5 ?
H50A N50 H50C . . 109.5 ?
H50B N50 H50C . . 109.5 ?
N50 C50 C52 . . 110.02(17) y
N50 C50 C51 . . 108.58(17) y
C52 C50 C51 . . 114.07(19) y
N50 C50 H50 . . 108 ?
C52 C50 H50 . . 108 ?
C51 C50 H50 . . 108 ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C57 C52 C53 . . 117.9(2) y
C57 C52 C50 . . 119.7(2) y
C53 C52 C50 . . 122.4(2) y
C54 C53 C52 . . 120.7(2) y
C54 C53 H53 . . 119.7 ?
C52 C53 H53 . . 119.7 ?
C55 C54 C53 . . 121.1(3) y
C55 C54 H54 . . 119.4 ?
C53 C54 H54 . . 119.4 ?
C54 C55 C56 . . 118.4(2) y
C54 C55 H55 . . 120.8 ?
C56 C55 H55 . . 120.8 ?
C55 C56 C57 . . 120.9(2) y
C55 C56 H56 . . 119.6 ?
C57 C56 H56 . . 119.6 ?
C52 C57 C56 . . 121.0(2) y
C52 C57 H57 . . 119.5 ?
C56 C57 H57 . . 119.5 ?
O60 C60 H60A . . 109.5 ?
O60 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
O60 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C60 O60 H60 . . 109.5 ?
O61 C61 H61A . . 109.5 ?
O61 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
O61 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C61 O61 H61 . . 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 1.460(2) y
B1 O1 . 1.460(2) y
B1 O2 2 1.476(2) y
B1 O2 . 1.476(2) y
O1 C10 . 1.362(2) y
O2 C20 . 1.371(2) y
C10 C11 . 1.392(3) y
C10 C15 . 1.401(3) y
C11 C12 . 1.392(3) y
C11 H11 . 0.95 ?
C12 C13 . 1.380(3) y
C12 H12 . 0.95 ?
C13 C14 . 1.389(4) y
C13 H13 . 0.95 ?
C14 C15 . 1.400(3) y
C14 H14 . 0.95 ?
C15 C15 2 1.480(4) y
C20 C25 . 1.390(3) y
C20 C21 . 1.396(3) y
C21 C22 . 1.395(3) y
C21 C21 2 1.487(4) y
C22 C23 . 1.386(3) y
C22 H22 . 0.95 ?
C23 C24 . 1.386(3) y
C23 H23 . 0.95 ?
C24 C25 . 1.378(3) y
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
B2 O4 2_655 1.460(2) y
B2 O4 . 1.461(2) y
B2 O3 . 1.462(2) y
B2 O3 2_655 1.462(2) y
O3 C30 . 1.374(2) y
O4 C40 . 1.378(2) y
C30 C31 . 1.391(3) y
C30 C35 . 1.396(3) y
C31 C32 . 1.390(3) y
C31 H31 . 0.95 ?
C32 C33 . 1.384(3) y
C32 H32 . 0.95 ?
C33 C34 . 1.384(3) y
C33 H33 . 0.95 ?
C34 C35 . 1.399(3) y
C34 H34 . 0.95 ?
C35 C35 2_655 1.484(4) y
C40 C41 . 1.389(3) y
C40 C45 . 1.389(3) y
C41 C42 . 1.378(3) y
C41 H41 . 0.95 ?
C42 C43 . 1.383(3) y
C42 H42 . 0.95 ?
C43 C44 . 1.387(3) y
C43 H43 . 0.95 ?
C44 C45 . 1.398(3) y
C44 H44 . 0.95 ?
C45 C45 2_655 1.493(4) y
N50 C50 . 1.502(3) y
N50 H50a . 0.91 ?
N50 H50b . 0.91 ?
N50 H50c . 0.91 ?
C50 C52 . 1.507(3) y
C50 C51 . 1.515(3) y
C50 H50 . 1 ?
C51 H51a . 0.98 ?
C51 H51b . 0.98 ?
C51 H51c . 0.98 ?
C52 C57 . 1.372(3) y
C52 C53 . 1.386(3) y
C53 C54 . 1.381(3) y
C53 H53 . 0.95 ?
C54 C55 . 1.366(4) y
C54 H54 . 0.95 ?
C55 C56 . 1.371(4) y
C55 H55 . 0.95 ?
C56 C57 . 1.385(4) y
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C60 O60 . 1.404(3) y
C60 H60a . 0.98 ?
C60 H60b . 0.98 ?
C60 H60c . 0.98 ?
O60 H60 . 0.84 ?
C61 O61 . 1.421(3) y
C61 H61a . 0.98 ?
C61 H61b . 0.98 ?
C61 H61c . 0.98 ?
O61 H61 . 0.84 ?
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
N50 H50A O2 0.91 1.92 2.816(2) 169.6 .
N50 H50B O61 0.91 1.93 2.810(2) 163.4 .
N50 H50C O60 0.91 1.84 2.723(2) 163.6 3_665
O60 H60 O4 0.84 1.87 2.706(2) 175.4 .
O61 H61 O3 0.84 1.91 2.733(2) 164.4 .
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 . -41.79(13) y
O2 B1 O1 C10 2 . 74.8(2) y
O2 B1 O1 C10 . . -164.70(16) y
O1 B1 O2 C20 2 . 72.2(2) y
O1 B1 O2 C20 . . -164.43(15) y
O2 B1 O2 C20 2 . -42.77(13) y
B1 O1 C10 C11 . . -118.4(2) y
B1 O1 C10 C15 . . 65.6(2) y
O1 C10 C11 C12 . . -178.53(19) y
C15 C10 C11 C12 . . -2.5(3) y
C10 C11 C12 C13 . . 0.2(3) y
C11 C12 C13 C14 . . 1.6(3) y
C12 C13 C14 C15 . . -1.0(3) y
C13 C14 C15 C10 . . -1.3(3) y
C13 C14 C15 C15 . 2 178.4(2) y
O1 C10 C15 C14 . . 178.98(18) y
C11 C10 C15 C14 . . 3.0(3) y
O1 C10 C15 C15 . 2 -0.8(3) y
C11 C10 C15 C15 . 2 -176.7(2) y
B1 O2 C20 C25 . . -117.6(2) y
B1 O2 C20 C21 . . 67.1(2) y
O2 C20 C21 C22 . . 178.14(18) y
C25 C20 C21 C22 . . 3.0(3) y
O2 C20 C21 C21 . 2 0.2(3) y
C25 C20 C21 C21 . 2 -175.0(2) y
C20 C21 C22 C23 . . -1.3(3) y
C21 C21 C22 C23 2 . 176.7(2) y
C21 C22 C23 C24 . . -1.3(3) y
C22 C23 C24 C25 . . 2.2(3) y
C23 C24 C25 C20 . . -0.6(3) y
O2 C20 C25 C24 . . -177.35(18) y
C21 C20 C25 C24 . . -2.1(3) y
O4 B2 O3 C30 2_655 . 73.5(2) y
O4 B2 O3 C30 . . -164.96(15) y
O3 B2 O3 C30 2_655 . -42.53(12) y
O4 B2 O4 C40 2_655 . -43.41(12) y
O3 B2 O4 C40 . . -165.84(15) y
O3 B2 O4 C40 2_655 . 72.6(2) y
B2 O3 C30 C31 . . -118.09(18) y
B2 O3 C30 C35 . . 66.9(2) y
O3 C30 C31 C32 . . -176.28(17) y
C35 C30 C31 C32 . . -1.3(3) y
C30 C31 C32 C33 . . -0.6(3) y
C31 C32 C33 C34 . . 1.2(3) y
C32 C33 C34 C35 . . 0.1(3) y
O3 C30 C35 C34 . . 177.39(17) y
C31 C30 C35 C34 . . 2.5(3) y
O3 C30 C35 C35 . 2_655 -1.1(3) y
C31 C30 C35 C35 . 2_655 -176.0(2) y
C33 C34 C35 C30 . . -1.9(3) y
C33 C34 C35 C35 . 2_655 176.6(2) y
B2 O4 C40 C41 . . -114.26(19) y
B2 O4 C40 C45 . . 69.0(2) y
O4 C40 C41 C42 . . -177.55(17) y
C45 C40 C41 C42 . . -0.8(3) y
C40 C41 C42 C43 . . 0.3(3) y
C41 C42 C43 C44 . . 0.1(3) y
C42 C43 C44 C45 . . -0.2(3) y
O4 C40 C45 C44 . . 177.49(17) y
C41 C40 C45 C44 . . 0.8(3) y
O4 C40 C45 C45 . 2_655 -1.1(3) y
C41 C40 C45 C45 . 2_655 -177.8(2) y
C43 C44 C45 C40 . . -0.3(3) y
C43 C44 C45 C45 . 2_655 178.2(2) y
N50 C50 C52 C57 . . 113.8(2) y
C51 C50 C52 C57 . . -123.9(2) y
N50 C50 C52 C53 . . -66.6(3) y
C51 C50 C52 C53 . . 55.7(3) y
C57 C52 C53 C54 . . 0.7(4) y
C50 C52 C53 C54 . . -179.0(2) y
C52 C53 C54 C55 . . 1.0(5) y
C53 C54 C55 C56 . . -1.9(5) y
C54 C55 C56 C57 . . 1.2(5) y
C53 C52 C57 C56 . . -1.4(4) y
C50 C52 C57 C56 . . 178.2(2) y
C55 C56 C57 C52 . . 0.5(5) y
