# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_benzo-THF
_database_code_depnum_ccdc_archive 'CCDC 1440145'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-01-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H21 B O7'
_chemical_formula_moiety         'C29 H21 B O7'
_chemical_formula_weight         492.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.2762(3)
_cell_length_b                   10.18060(18)
_cell_length_c                   17.0287(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.8859(10)
_cell_angle_gamma                90.0000
_cell_volume                     2327.38(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21515
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      68.21
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.600
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024.00
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24040
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_full        68.21
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using reflections with F² > 2.0 sigma(F²).
    The weighted     R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4246
_reflns_number_gt                3757
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1067
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         3757
_refine_ls_number_parameters     418
_refine_ls_goodness_of_fit_ref   3.326
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     'w = 1/σ²(Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0090 0.0039
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.88586(10) -0.00714(13) 0.31278(8) 0.0208(4) Uani 1.0 4 d . . .
O2 O 0.97598(10) 0.15403(13) 0.26232(8) 0.0217(4) Uani 1.0 4 d . . .
O3 O 1.05063(10) 0.06349(13) 0.40063(8) 0.0209(4) Uani 1.0 4 d . . .
O4 O 0.91399(10) 0.20825(14) 0.37060(8) 0.0222(5) Uani 1.0 4 d . . .
O5 O 1.40074(10) -0.04548(15) 0.34904(9) 0.0281(5) Uani 1.0 4 d . . .
O6 O 0.88349(11) -0.12116(16) -0.03026(8) 0.0335(5) Uani 1.0 4 d . . .
O7 O 0.99103(13) -0.51458(15) 0.40416(9) 0.0361(5) Uani 1.0 4 d . . .
C8 C 0.99026(15) -0.1930(2) 0.31518(11) 0.0194(6) Uani 1.0 4 d . . .
C9 C 1.23247(16) -0.0707(2) 0.31405(12) 0.0214(6) Uani 1.0 4 d . . .
C10 C 0.91235(16) -0.1344(2) 0.33384(12) 0.0209(6) Uani 1.0 4 d . . .
C11 C 1.13704(15) 0.0389(2) 0.38458(12) 0.0197(6) Uani 1.0 4 d . . .
C12 C 1.31610(16) -0.0047(2) 0.36560(13) 0.0234(6) Uani 1.0 4 d . . .
C13 C 1.26849(18) -0.1574(3) 0.26334(14) 0.0252(7) Uani 1.0 4 d . . .
C14 C 1.04852(16) -0.1241(2) 0.26727(12) 0.0199(6) Uani 1.0 4 d . . .
C15 C 0.95465(15) 0.0823(2) 0.18976(12) 0.0217(6) Uani 1.0 4 d . . .
C16 C 0.89908(19) 0.1794(3) 0.45142(13) 0.0274(7) Uani 1.0 4 d . . .
C17 C 0.90100(17) 0.1491(3) 0.11552(13) 0.0256(7) Uani 1.0 4 d . . .
C18 C 0.90315(16) -0.0408(3) 0.03905(12) 0.0265(7) Uani 1.0 4 d . . .
C19 C 0.87429(17) 0.0877(3) 0.03831(14) 0.0281(7) Uani 1.0 4 d . . .
C20 C 1.31457(18) 0.0815(3) 0.42774(14) 0.0255(7) Uani 1.0 4 d . . .
C21 C 0.95736(15) -0.1099(2) 0.11136(12) 0.0225(6) Uani 1.0 4 d . . .
C22 C 1.22330(17) 0.1028(2) 0.43568(13) 0.0230(7) Uani 1.0 4 d . . .
C23 C 0.98572(15) -0.0473(2) 0.18987(12) 0.0196(6) Uani 1.0 4 d . . .
C24 C 0.85513(17) -0.2037(3) 0.37353(12) 0.0243(7) Uani 1.0 4 d . . .
C25 C 1.13919(15) -0.04883(19) 0.32251(12) 0.0190(6) Uani 1.0 4 d . . .
C26 C 0.92524(18) -0.2397(3) 0.00089(15) 0.0341(8) Uani 1.0 4 d . . .
C27 C 0.82218(18) 0.2702(3) 0.31243(14) 0.0317(7) Uani 1.0 4 d . . .
C28 C 1.0712(2) -0.5267(3) 0.37669(15) 0.0366(8) Uani 1.0 4 d . . .
C29 C 0.96947(17) -0.2392(3) 0.08345(14) 0.0275(7) Uani 1.0 4 d . . .
C30 C 1.01292(16) -0.3233(2) 0.34222(12) 0.0238(7) Uani 1.0 4 d . . .
C31 C 1.08738(19) -0.4173(3) 0.33924(13) 0.0305(7) Uani 1.0 4 d . . .
C32 C 0.95593(18) -0.3884(2) 0.38235(13) 0.0269(7) Uani 1.0 4 d . . .
C33 C 0.7549(3) 0.2860(5) 0.36238(18) 0.0650(13) Uani 1.0 4 d . . .
C34 C 1.36720(19) -0.1398(3) 0.28684(14) 0.0294(7) Uani 1.0 4 d . . .
C35 C 0.87613(18) -0.3333(3) 0.39845(13) 0.0286(7) Uani 1.0 4 d . . .
C36 C 0.8188(3) 0.2732(4) 0.45117(17) 0.0567(11) Uani 1.0 4 d . . .
B38 B 0.96069(19) 0.0943(3) 0.33334(14) 0.0201(7) Uani 1.0 4 d . . .
H37 H 0.7971(17) -0.156(3) 0.3885(13) 0.043(7) Uiso 1.0 4 d . . .
H39 H 0.8369(15) -0.384(2) 0.4258(12) 0.027(6) Uiso 1.0 4 d . . .
H40 H 1.0972(18) -0.612(3) 0.3825(15) 0.052(8) Uiso 1.0 4 d . . .
H41 H 1.1409(16) -0.4064(19) 0.3161(12) 0.028(7) Uiso 1.0 4 d . . .
H42 H 1.2152(15) 0.162(2) 0.4757(12) 0.024(6) Uiso 1.0 4 d . . .
H43 H 1.3734(16) 0.122(2) 0.4640(13) 0.034(7) Uiso 1.0 4 d . . .
H44 H 1.4180(18) -0.175(3) 0.2635(14) 0.048(8) Uiso 1.0 4 d . . .
H45 H 1.2300(15) -0.207(2) 0.2222(12) 0.023(6) Uiso 1.0 4 d . . .
H46 H 1.0044(16) -0.317(3) 0.1187(13) 0.039(7) Uiso 1.0 4 d . . .
H47 H 0.9198(17) -0.310(3) -0.0422(14) 0.046(8) Uiso 1.0 4 d . . .
H48 H 0.8765(16) 0.240(2) 0.1186(13) 0.031(7) Uiso 1.0 4 d . . .
H49 H 0.8364(15) 0.121(2) -0.0144(13) 0.031(7) Uiso 1.0 4 d . . .
H50 H 1.0743(14) -0.192(2) 0.2445(12) 0.017(6) Uiso 1.0 4 d . . .
H51 H 0.8466(17) 0.354(3) 0.2936(13) 0.040(8) Uiso 1.0 4 d . . .
H52 H 0.7986(17) 0.206(3) 0.2647(15) 0.043(8) Uiso 1.0 4 d . . .
H53 H 0.9628(18) 0.198(3) 0.4979(14) 0.042(7) Uiso 1.0 4 d . . .
H54 H 0.8784(19) 0.084(3) 0.4503(15) 0.061(9) Uiso 1.0 4 d . . .
H55 H 0.848(3) 0.374(4) 0.467(3) 0.153(19) Uiso 1.0 4 d . . .
H56 H 0.7816(18) 0.229(3) 0.4854(15) 0.051(8) Uiso 1.0 4 d . . .
H57 H 0.717(3) 0.352(4) 0.348(2) 0.100(14) Uiso 1.0 4 d . . .
H58 H 0.726(3) 0.176(4) 0.364(3) 0.150(18) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C10 1.363(3) yes . .
O1 B38 1.441(3) yes . .
O2 C15 1.377(3) yes . .
O2 B38 1.435(3) yes . .
O3 C11 1.374(3) yes . .
O3 B38 1.435(3) yes . .
O4 C16 1.492(3) yes . .
O4 C27 1.488(3) yes . .
O4 B38 1.575(3) yes . .
O5 C12 1.394(3) yes . .
O5 C34 1.389(3) yes . .
O6 C18 1.384(3) yes . .
O6 C26 1.370(3) yes . .
O7 C28 1.382(4) yes . .
O7 C32 1.383(3) yes . .
C8 C10 1.391(4) yes . .
C8 C14 1.520(4) yes . .
C8 C30 1.405(3) yes . .
C9 C12 1.391(3) yes . .
C9 C13 1.446(4) yes . .
C9 C25 1.405(4) yes . .
C10 C24 1.413(4) yes . .
C11 C22 1.403(3) yes . .
C11 C25 1.392(3) yes . .
C12 C20 1.380(4) yes . .
C13 C34 1.340(4) yes . .
C14 C23 1.533(3) yes . .
C14 C25 1.523(3) yes . .
C15 C17 1.410(3) yes . .
C15 C23 1.392(3) yes . .
C16 C36 1.491(5) yes . .
C17 C19 1.387(4) yes . .
C18 C19 1.369(4) yes . .
C18 C21 1.401(3) yes . .
C20 C22 1.372(4) yes . .
C21 C23 1.411(3) yes . .
C21 C29 1.430(4) yes . .
C24 C35 1.388(4) yes . .
C26 C29 1.331(4) yes . .
C27 C33 1.492(5) yes . .
C28 C31 1.342(4) yes . .
C30 C31 1.444(4) yes . .
C30 C32 1.395(4) yes . .
C32 C35 1.378(4) yes . .
C33 C36 1.482(4) yes . .
C13 H45 0.887(18) no . .
C14 H50 0.93(2) no . .
C16 H53 1.00(2) no . .
C16 H54 1.01(3) no . .
C17 H48 1.00(3) no . .
C19 H49 0.940(19) no . .
C20 H43 0.952(19) no . .
C22 H42 0.94(3) no . .
C24 H37 1.06(3) no . .
C26 H47 1.01(3) no . .
C27 H51 1.02(3) no . .
C27 H52 1.01(3) no . .
C28 H40 0.94(3) no . .
C29 H46 1.02(2) no . .
C31 H41 0.98(3) no . .
C33 H57 0.84(4) no . .
C33 H58 1.19(5) no . .
C34 H44 1.01(3) no . .
C35 H39 0.99(3) no . .
C36 H55 1.11(4) no . .
C36 H56 1.02(3) no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C10 O1 B38 120.07(16) yes . . .
C15 O2 B38 118.75(17) yes . . .
C11 O3 B38 120.07(18) yes . . .
C16 O4 C27 109.15(18) yes . . .
C16 O4 B38 116.06(17) yes . . .
C27 O4 B38 116.23(15) yes . . .
C12 O5 C34 105.23(17) yes . . .
C18 O6 C26 104.80(16) yes . . .
C28 O7 C32 105.0(2) yes . . .
C10 C8 C14 123.40(19) yes . . .
C10 C8 C30 116.3(2) yes . . .
C14 C8 C30 120.3(2) yes . . .
C12 C9 C13 105.6(2) yes . . .
C12 C9 C25 119.9(2) yes . . .
C13 C9 C25 134.41(19) yes . . .
O1 C10 C8 121.3(2) yes . . .
O1 C10 C24 116.5(2) yes . . .
C8 C10 C24 122.2(2) yes . . .
O3 C11 C22 116.75(19) yes . . .
O3 C11 C25 121.41(17) yes . . .
C22 C11 C25 121.8(3) yes . . .
O5 C12 C9 110.19(19) yes . . .
O5 C12 C20 125.82(19) yes . . .
C9 C12 C20 123.8(3) yes . . .
C9 C13 C34 106.9(2) yes . . .
C8 C14 C23 115.49(18) yes . . .
C8 C14 C25 113.95(17) yes . . .
C23 C14 C25 113.57(18) yes . . .
O2 C15 C17 115.83(19) yes . . .
O2 C15 C23 121.89(17) yes . . .
C17 C15 C23 122.3(2) yes . . .
O4 C16 C36 102.8(2) yes . . .
C15 C17 C19 121.5(3) yes . . .
O6 C18 C19 125.70(18) yes . . .
O6 C18 C21 110.08(19) yes . . .
C19 C18 C21 124.2(2) yes . . .
C17 C19 C18 115.9(2) yes . . .
C12 C20 C22 116.0(2) yes . . .
C18 C21 C23 120.0(2) yes . . .
C18 C21 C29 105.29(18) yes . . .
C23 C21 C29 134.66(19) yes . . .
C11 C22 C20 121.9(3) yes . . .
C14 C23 C15 125.31(18) yes . . .
C14 C23 C21 118.66(18) yes . . .
C15 C23 C21 116.02(17) yes . . .
C10 C24 C35 121.4(3) yes . . .
C9 C25 C11 116.48(17) yes . . .
C9 C25 C14 119.54(19) yes . . .
C11 C25 C14 123.9(2) yes . . .
O6 C26 C29 113.2(3) yes . . .
O4 C27 C33 104.9(2) yes . . .
O7 C28 C31 112.5(3) yes . . .
C21 C29 C26 106.7(2) yes . . .
C8 C30 C31 134.8(3) yes . . .
C8 C30 C32 120.1(3) yes . . .
C31 C30 C32 105.1(2) yes . . .
C28 C31 C30 106.6(3) yes . . .
O7 C32 C30 110.8(3) yes . . .
O7 C32 C35 125.0(3) yes . . .
C30 C32 C35 124.3(2) yes . . .
C27 C33 C36 106.3(3) yes . . .
O5 C34 C13 112.0(3) yes . . .
C24 C35 C32 115.7(3) yes . . .
C16 C36 C33 105.4(3) yes . . .
O1 B38 O2 114.30(16) yes . . .
O1 B38 O3 115.16(18) yes . . .
O1 B38 O4 104.2(2) yes . . .
O2 B38 O3 114.5(2) yes . . .
O2 B38 O4 103.55(17) yes . . .
O3 B38 O4 103.06(16) yes . . .
C9 C13 H45 124.7(15) no . . .
C34 C13 H45 128.2(16) no . . .
C8 C14 H50 104.2(14) no . . .
C23 C14 H50 102.8(11) no . . .
C25 C14 H50 105.0(11) no . . .
O4 C16 H53 108.4(16) no . . .
O4 C16 H54 107.7(16) no . . .
C36 C16 H53 111.9(15) no . . .
C36 C16 H54 113.3(16) no . . .
H53 C16 H54 112.1(18) no . . .
C15 C17 H48 119.5(12) no . . .
C19 C17 H48 118.7(12) no . . .
C17 C19 H49 128.8(13) no . . .
C18 C19 H49 115.3(13) no . . .
C12 C20 H43 122.3(15) no . . .
C22 C20 H43 121.7(15) no . . .
C11 C22 H42 116.5(12) no . . .
C20 C22 H42 121.7(12) no . . .
C10 C24 H37 120.9(13) no . . .
C35 C24 H37 117.6(13) no . . .
O6 C26 H47 115.1(13) no . . .
C29 C26 H47 131.6(13) no . . .
O4 C27 H51 104.3(12) no . . .
O4 C27 H52 103.7(13) no . . .
C33 C27 H51 116.5(15) no . . .
C33 C27 H52 115.2(16) no . . .
H51 C27 H52 110(2) no . . .
O7 C28 H40 113.1(18) no . . .
C31 C28 H40 133.9(18) no . . .
C21 C29 H46 127.7(13) no . . .
C26 C29 H46 125.6(13) no . . .
C28 C31 H41 124.7(12) no . . .
C30 C31 H41 128.7(12) no . . .
C27 C33 H57 114(3) no . . .
C27 C33 H58 102(3) no . . .
C36 C33 H57 118(3) no . . .
C36 C33 H58 89.2(17) no . . .
H57 C33 H58 124(3) no . . .
O5 C34 H44 116.3(13) no . . .
C13 C34 H44 131.3(12) no . . .
C24 C35 H39 122.9(13) no . . .
C32 C35 H39 121.5(13) no . . .
C16 C36 H55 111(3) no . . .
C16 C36 H56 105.4(14) no . . .
C33 C36 H55 102.6(19) no . . .
C33 C36 H56 111.3(13) no . . .
H55 C36 H56 120(3) no . . .

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 O1 B38 O2 113.1(2) no . . . .
C10 O1 B38 O3 -22.5(3) no . . . .
C10 O1 B38 O4 -134.56(17) no . . . .
B38 O1 C10 C8 -49.4(3) no . . . .
B38 O1 C10 C24 132.11(19) no . . . .
C15 O2 B38 O1 -26.4(3) no . . . .
C15 O2 B38 O3 109.46(19) no . . . .
C15 O2 B38 O4 -139.13(15) no . . . .
B38 O2 C15 C17 135.03(19) no . . . .
B38 O2 C15 C23 -46.0(3) no . . . .
C11 O3 B38 O1 108.6(3) no . . . .
C11 O3 B38 O2 -26.9(3) no . . . .
C11 O3 B38 O4 -138.65(17) no . . . .
B38 O3 C11 C22 132.94(17) no . . . .
B38 O3 C11 C25 -49.3(3) no . . . .
C16 O4 C27 C33 3.8(3) no . . . .
C27 O4 C16 C36 -22.9(2) no . . . .
C16 O4 B38 O1 66.18(18) no . . . .
C16 O4 B38 O2 -173.97(15) no . . . .
C16 O4 B38 O3 -54.4(3) no . . . .
B38 O4 C16 C36 -156.57(14) no . . . .
C27 O4 B38 O1 -64.2(3) no . . . .
C27 O4 B38 O2 55.6(3) no . . . .
C27 O4 B38 O3 175.21(17) no . . . .
B38 O4 C27 C33 137.36(18) no . . . .
C12 O5 C34 C13 1.2(3) no . . . .
C34 O5 C12 C9 -0.9(2) no . . . .
C34 O5 C12 C20 174.81(19) no . . . .
C18 O6 C26 C29 -0.3(3) no . . . .
C26 O6 C18 C19 -179.2(3) no . . . .
C26 O6 C18 C21 0.7(3) no . . . .
C28 O7 C32 C30 -0.0(2) no . . . .
C28 O7 C32 C35 -179.50(17) no . . . .
C32 O7 C28 C31 -0.3(2) no . . . .
C10 C8 C14 C23 -44.4(3) no . . . .
C10 C8 C14 C25 89.8(2) no . . . .
C14 C8 C10 O1 -2.8(3) no . . . .
C14 C8 C10 C24 175.64(14) no . . . .
C10 C8 C30 C31 -177.40(17) no . . . .
C10 C8 C30 C32 2.5(3) no . . . .
C30 C8 C10 O1 178.05(15) no . . . .
C30 C8 C10 C24 -3.5(3) no . . . .
C14 C8 C30 C31 3.4(3) no . . . .
C14 C8 C30 C32 -176.67(14) no . . . .
C30 C8 C14 C23 134.75(17) no . . . .
C30 C8 C14 C25 -91.1(2) no . . . .
C12 C9 C13 C34 0.4(3) no . . . .
C13 C9 C12 O5 0.3(3) no . . . .
C13 C9 C12 C20 -175.50(18) no . . . .
C12 C9 C25 C11 -0.8(3) no . . . .
C12 C9 C25 C14 -178.48(17) no . . . .
C25 C9 C12 O5 177.30(17) no . . . .
C25 C9 C12 C20 1.5(3) no . . . .
C13 C9 C25 C11 175.1(2) no . . . .
C13 C9 C25 C14 -2.5(4) no . . . .
C25 C9 C13 C34 -175.9(2) no . . . .
O1 C10 C24 C35 -179.34(14) no . . . .
C8 C10 C24 C35 2.1(3) no . . . .
O3 C11 C22 C20 177.23(16) no . . . .
O3 C11 C25 C9 -177.29(15) no . . . .
O3 C11 C25 C14 0.2(3) no . . . .
C22 C11 C25 C9 0.4(3) no . . . .
C22 C11 C25 C14 177.93(17) no . . . .
C25 C11 C22 C20 -0.6(3) no . . . .
O5 C12 C20 C22 -176.72(18) no . . . .
C9 C12 C20 C22 -1.6(4) no . . . .
C9 C13 C34 O5 -1.0(3) no . . . .
C8 C14 C23 C15 86.7(3) no . . . .
C8 C14 C23 C21 -94.4(3) no . . . .
C8 C14 C25 C9 128.26(19) no . . . .
C8 C14 C25 C11 -49.2(3) no . . . .
C23 C14 C25 C9 -96.7(3) no . . . .
C23 C14 C25 C11 85.8(3) no . . . .
C25 C14 C23 C15 -47.7(3) no . . . .
C25 C14 C23 C21 131.3(2) no . . . .
O2 C15 C17 C19 -179.58(19) no . . . .
O2 C15 C23 C14 -2.1(4) no . . . .
O2 C15 C23 C21 178.97(18) no . . . .
C17 C15 C23 C14 176.8(2) no . . . .
C17 C15 C23 C21 -2.1(4) no . . . .
C23 C15 C17 C19 1.5(4) no . . . .
O4 C16 C36 C33 33.3(3) no . . . .
C15 C17 C19 C18 0.0(4) no . . . .
O6 C18 C19 C17 179.1(2) no . . . .
O6 C18 C21 C23 -179.89(17) no . . . .
O6 C18 C21 C29 -0.7(3) no . . . .
C19 C18 C21 C23 -0.0(4) no . . . .
C19 C18 C21 C29 179.1(3) no . . . .
C21 C18 C19 C17 -0.7(4) no . . . .
C12 C20 C22 C11 1.1(3) no . . . .
C18 C21 C23 C14 -177.61(19) no . . . .
C18 C21 C23 C15 1.4(4) no . . . .
C18 C21 C29 C26 0.5(3) no . . . .
C23 C21 C29 C26 179.5(3) no . . . .
C29 C21 C23 C14 3.6(4) no . . . .
C29 C21 C23 C15 -177.4(3) no . . . .
C10 C24 C35 C32 0.4(3) no . . . .
O6 C26 C29 C21 -0.1(3) no . . . .
O4 C27 C33 C36 17.3(4) no . . . .
O7 C28 C31 C30 0.5(3) no . . . .
C8 C30 C31 C28 179.39(19) no . . . .
C8 C30 C32 O7 -179.59(15) no . . . .
C8 C30 C32 C35 -0.1(3) no . . . .
C31 C30 C32 O7 0.3(2) no . . . .
C31 C30 C32 C35 179.81(16) no . . . .
C32 C30 C31 C28 -0.5(2) no . . . .
O7 C32 C35 C24 178.06(16) no . . . .
C30 C32 C35 C24 -1.3(3) no . . . .
C27 C33 C36 C16 -32.1(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C11 3.404(3) no . .
O1 C14 2.939(3) no . .
O1 C15 2.754(3) no . .
O1 C16 2.985(3) no . .
O1 C23 2.934(3) no . .
O1 C25 3.589(3) no . .
O1 C27 2.966(4) no . .
O2 C10 3.418(3) no . .
O2 C11 2.782(3) no . .
O2 C14 3.006(3) no . .
O2 C25 3.020(3) no . .
O2 C27 2.868(4) no . .
O3 C8 2.971(3) no . .
O3 C10 2.779(3) no . .
O3 C14 2.960(3) no . .
O3 C15 3.385(3) no . .
O3 C16 2.845(4) no . .
O3 C23 3.570(3) no . .
O4 C10 3.543(3) no . .
O4 C11 3.557(3) no . .
O4 C15 3.561(3) no . .
C8 C11 3.111(3) no . .
C8 C15 3.455(3) no . .
C8 C21 3.446(3) no . .
C8 C35 2.877(4) no . .
C8 B38 2.987(4) no . .
C9 C22 2.759(4) no . .
C9 C23 3.445(3) no . .
C10 C11 3.502(3) no . .
C10 C15 3.501(4) no . .
C10 C23 3.105(4) no . .
C10 C25 3.422(4) no . .
C10 C32 2.722(3) no . .
C11 C12 2.720(4) no . .
C11 C15 3.479(3) no . .
C11 C23 3.400(3) no . .
C13 C14 3.182(4) no . .
C13 C20 3.596(4) no . .
C14 C29 3.169(3) no . .
C14 C31 3.203(4) no . .
C14 B38 2.957(4) no . .
C15 C18 2.723(3) no . .
C15 C25 3.128(3) no . .
C17 C21 2.765(4) no . .
C17 B38 3.556(4) no . .
C19 C23 2.878(3) no . .
C19 C26 3.515(4) no . .
C19 C29 3.578(4) no . .
C20 C25 2.861(3) no . .
C20 C34 3.553(4) no . .
C22 B38 3.557(4) no . .
C23 B38 2.961(4) no . .
C24 C30 2.767(4) no . .
C24 B38 3.556(4) no . .
C25 C30 3.403(3) no . .
C25 B38 2.995(4) no . .
C28 C35 3.531(4) no . .
C31 C35 3.593(4) no . .
O2 C34 3.375(4) no . 2_755
O3 C16 3.427(3) no . 3_756
O4 O7 3.012(2) no . 1_565
O4 C28 3.489(4) no . 1_565
O5 C26 3.313(3) no . 4_545
O5 C31 3.519(3) no . 2_755
O6 C18 3.511(3) no . 3_755
O6 C19 3.524(3) no . 3_755
O7 O4 3.012(2) no . 1_545
O7 O7 3.200(3) no . 3_746
O7 C16 3.577(4) no . 1_545
O7 C27 3.238(3) no . 1_545
O7 C32 3.591(3) no . 3_746
O7 C35 3.599(3) no . 3_746
O7 C36 3.563(5) no . 1_545
C10 C27 3.561(3) no . 2_645
C10 C33 3.478(4) no . 2_645
C12 C26 3.474(4) no . 4_545
C16 O3 3.427(3) no . 3_756
C16 O7 3.577(4) no . 1_565
C16 C32 3.584(3) no . 3_756
C18 O6 3.511(3) no . 3_755
C18 C18 3.550(4) no . 3_755
C19 O6 3.524(3) no . 3_755
C19 C26 3.512(4) no . 3_755
C21 C33 3.381(5) no . 2_645
C24 C27 3.325(3) no . 2_645
C26 O5 3.313(3) no . 4_444
C26 C12 3.474(4) no . 4_444
C26 C19 3.512(4) no . 3_755
C27 O7 3.238(3) no . 1_565
C27 C10 3.561(3) no . 2_655
C27 C24 3.325(3) no . 2_655
C28 O4 3.489(4) no . 1_545
C28 C34 3.394(4) no . 2_745
C30 C36 3.558(3) no . 3_756
C31 O5 3.519(3) no . 2_745
C31 C34 3.333(4) no . 2_745
C32 O7 3.591(3) no . 3_746
C32 C16 3.584(3) no . 3_756
C33 C10 3.478(4) no . 2_655
C33 C21 3.381(5) no . 2_655
C34 O2 3.375(4) no . 2_745
C34 C28 3.394(4) no . 2_755
C34 C31 3.333(4) no . 2_755
C35 O7 3.599(3) no . 3_746
C36 O7 3.563(5) no . 1_565
C36 C30 3.558(3) no . 3_756
O1 H37 2.59(3) no . .
O1 H52 2.50(3) no . .
O1 H54 2.55(3) no . .
O1 H58 3.29(5) no . .
O2 H48 2.530(19) no . .
O2 H51 2.92(3) no . .
O2 H52 2.60(3) no . .
O3 H42 2.472(19) no . .
O3 H53 2.76(3) no . .
O3 H54 2.87(3) no . .
O4 H55 2.74(5) no . .
O4 H56 3.15(3) no . .
O4 H57 3.08(4) no . .
O4 H58 2.66(5) no . .
O5 H43 2.72(3) no . .
O5 H45 3.120(18) no . .
O6 H46 3.23(2) no . .
O6 H49 2.59(2) no . .
O7 H39 2.70(3) no . .
O7 H41 3.20(3) no . .
C8 H37 3.41(3) no . .
C8 H41 3.05(3) no . .
C9 H43 3.307(19) no . .
C9 H44 3.23(3) no . .
C9 H50 2.494(18) no . .
C10 H39 3.35(3) no . .
C10 H50 3.23(3) no . .
C10 H54 3.12(3) no . .
C11 H43 3.29(2) no . .
C11 H50 3.254(19) no . .
C12 H42 3.21(3) no . .
C12 H44 3.14(3) no . .
C12 H45 3.111(19) no . .
C13 H41 3.42(3) no . .
C13 H50 2.70(2) no . .
C14 H41 3.15(2) no . .
C14 H45 3.06(3) no . .
C14 H46 3.09(3) no . .
C15 H49 3.33(2) no . .
C15 H50 3.245(19) no . .
C15 H52 3.18(3) no . .
C16 H51 3.10(3) no . .
C16 H52 3.02(3) no . .
C16 H57 3.13(4) no . .
C16 H58 2.41(4) no . .
C17 H52 3.38(3) no . .
C18 H46 3.24(3) no . .
C18 H47 3.11(3) no . .
C18 H48 3.24(3) no . .
C21 H47 3.21(3) no . .
C21 H49 3.252(19) no . .
C21 H50 2.462(17) no . .
C23 H46 3.05(3) no . .
C23 H48 3.34(2) no . .
C24 H54 3.18(3) no . .
C25 H42 3.26(2) no . .
C25 H45 2.95(3) no . .
C27 H53 3.20(2) no . .
C27 H54 2.91(3) no . .
C27 H55 2.75(4) no . .
C27 H56 3.22(3) no . .
C29 H50 2.682(17) no . .
C30 H39 3.34(3) no . .
C30 H40 3.16(3) no . .
C30 H50 2.51(3) no . .
C31 H50 2.77(2) no . .
C32 H37 3.30(3) no . .
C32 H40 3.04(3) no . .
C32 H41 3.21(3) no . .
C33 H53 3.21(2) no . .
C33 H54 2.79(3) no . .
C36 H51 2.96(3) no . .
C36 H52 3.16(3) no . .
B38 H51 3.06(3) no . .
B38 H52 2.48(3) no . .
B38 H53 2.99(3) no . .
B38 H54 2.64(3) no . .
H37 H39 2.42(3) no . .
H37 H54 2.76(4) no . .
H37 H58 3.52(5) no . .
H40 H41 2.55(4) no . .
H41 H45 3.11(4) no . .
H41 H46 3.39(3) no . .
H41 H50 2.52(3) no . .
H42 H43 2.37(4) no . .
H44 H45 2.55(4) no . .
H45 H46 3.30(3) no . .
H45 H50 2.38(4) no . .
H46 H47 2.59(3) no . .
H46 H50 2.40(3) no . .
H48 H49 2.46(3) no . .
H48 H51 3.36(4) no . .
H48 H52 3.07(4) no . .
H51 H55 2.96(5) no . .
H51 H57 2.34(5) no . .
H51 H58 3.02(5) no . .
H52 H54 3.22(4) no . .
H52 H57 2.60(5) no . .
H52 H58 2.29(6) no . .
H53 H55 2.37(5) no . .
H53 H56 2.54(4) no . .
H53 H58 3.38(4) no . .
H54 H55 3.02(5) no . .
H54 H56 2.24(4) no . .
H54 H58 2.36(5) no . .
H55 H57 2.25(5) no . .
H55 H58 2.84(6) no . .
H56 H57 2.53(4) no . .
H56 H58 2.01(5) no . .
O1 H51 3.49(2) no . 2_645
O1 H57 3.00(3) no . 2_645
O2 H40 3.23(3) no . 1_565
O2 H44 2.44(3) no . 2_755
O3 H40 3.41(3) no . 1_565
O3 H53 3.21(3) no . 3_756
O3 H54 2.82(3) no . 3_756
O4 H40 3.14(3) no . 1_565
O5 H41 3.02(2) no . 2_755
O5 H46 2.65(3) no . 2_755
O5 H47 2.31(3) no . 4_545
O6 H41 3.571(18) no . 4_444
O6 H56 3.11(3) no . 2_645
O7 H39 3.263(18) no . 3_746
O7 H51 2.63(2) no . 1_545
O7 H53 3.42(3) no . 1_545
O7 H53 3.59(3) no . 3_756
O7 H55 2.84(5) no . 1_545
O7 H55 2.95(4) no . 3_756
C8 H53 3.02(3) no . 3_756
C8 H57 3.34(3) no . 2_645
C9 H47 3.19(2) no . 4_545
C10 H51 3.60(2) no . 2_645
C10 H52 3.33(2) no . 2_645
C10 H53 2.89(2) no . 3_756
C10 H57 3.03(3) no . 2_645
C11 H40 3.60(3) no . 1_565
C11 H54 3.15(3) no . 3_756
C11 H56 3.46(3) no . 3_756
C12 H41 3.50(3) no . 2_755
C12 H45 3.34(2) no . 2_755
C12 H46 3.13(3) no . 2_755
C12 H47 2.58(3) no . 4_545
C13 H41 3.35(3) no . 2_755
C13 H47 3.30(2) no . 4_545
C15 H44 3.01(3) no . 2_755
C15 H57 3.29(4) no . 2_645
C17 H37 3.43(3) no . 2_655
C17 H39 3.24(3) no . 2_655
C17 H42 3.482(18) no . 4_454
C17 H43 3.40(2) no . 4_454
C17 H44 3.24(3) no . 2_755
C17 H47 3.60(3) no . 3_755
C18 H56 3.45(3) no . 2_645
C18 H57 3.17(4) no . 2_645
C19 H39 3.29(3) no . 2_655
C19 H42 3.34(2) no . 4_454
C19 H43 3.21(2) no . 4_454
C19 H57 3.59(4) no . 2_645
C20 H45 3.23(2) no . 2_755
C20 H46 3.12(3) no . 2_755
C20 H47 3.11(3) no . 4_545
C20 H48 3.56(2) no . 4_555
C20 H49 3.17(2) no . 4_555
C21 H57 2.83(4) no . 2_645
C21 H58 3.54(5) no . 2_645
C22 H37 3.15(3) no . 3_756
C22 H40 3.38(3) no . 1_565
C22 H45 3.56(3) no . 2_755
C22 H48 3.524(19) no . 4_555
C22 H49 3.21(2) no . 4_555
C22 H54 3.38(3) no . 3_756
C23 H57 2.93(4) no . 2_645
C24 H42 3.09(3) no . 3_756
C24 H48 3.40(3) no . 2_645
C24 H51 3.341(19) no . 2_645
C24 H52 2.77(2) no . 2_645
C24 H53 2.77(2) no . 3_756
C25 H56 3.58(3) no . 3_756
C26 H43 3.07(3) no . 2_745
C26 H49 3.54(3) no . 3_755
C26 H56 3.06(3) no . 2_645
C27 H37 3.35(2) no . 2_655
C28 H39 3.30(2) no . 3_746
C28 H44 2.87(3) no . 2_745
C28 H51 3.27(3) no . 1_545
C28 H55 2.95(4) no . 3_756
C29 H43 2.98(3) no . 2_745
C29 H49 3.57(3) no . 3_755
C29 H56 3.39(3) no . 2_645
C29 H57 3.38(4) no . 2_645
C29 H58 3.32(5) no . 2_645
C30 H53 2.92(3) no . 3_756
C30 H55 3.22(4) no . 3_756
C30 H56 3.51(2) no . 3_756
C31 H44 3.14(3) no . 2_745
C31 H55 3.14(4) no . 3_756
C31 H56 3.51(3) no . 3_756
C32 H51 3.16(3) no . 1_545
C32 H53 2.77(3) no . 3_756
C32 H55 3.43(5) no . 1_545
C32 H55 3.09(4) no . 3_756
C34 H40 3.11(3) no . 2_755
C34 H41 2.93(2) no . 2_755
C34 H47 2.80(3) no . 4_545
C35 H42 3.35(3) no . 3_756
C35 H48 3.60(3) no . 2_645
C35 H52 3.06(2) no . 2_645
C35 H53 2.75(2) no . 3_756
C35 H55 3.27(5) no . 1_545
C36 H39 3.54(2) no . 1_565
B38 H40 3.51(3) no . 1_565
H37 C17 3.43(3) no . 2_645
H37 C22 3.15(3) no . 3_756
H37 C27 3.35(2) no . 2_645
H37 H42 2.38(4) no . 3_756
H37 H48 2.66(4) no . 2_645
H37 H51 3.08(3) no . 2_645
H37 H52 2.87(3) no . 2_645
H37 H53 3.34(3) no . 3_756
H39 O7 3.263(18) no . 3_746
H39 C17 3.24(3) no . 2_645
H39 C19 3.29(3) no . 2_645
H39 C28 3.30(2) no . 3_746
H39 C36 3.54(2) no . 1_545
H39 H40 3.08(3) no . 3_746
H39 H42 3.06(3) no . 3_756
H39 H48 3.14(3) no . 2_645
H39 H49 3.31(4) no . 2_645
H39 H51 3.52(4) no . 1_545
H39 H52 3.29(3) no . 2_645
H39 H53 3.30(3) no . 3_756
H39 H55 2.55(5) no . 1_545
H39 H57 3.22(4) no . 1_545
H40 O2 3.23(3) no . 1_545
H40 O3 3.41(3) no . 1_545
H40 O4 3.14(3) no . 1_545
H40 C11 3.60(3) no . 1_545
H40 C22 3.38(3) no . 1_545
H40 C34 3.11(3) no . 2_745
H40 B38 3.51(3) no . 1_545
H40 H39 3.08(3) no . 3_746
H40 H42 2.98(3) no . 1_545
H40 H44 2.51(4) no . 2_745
H40 H49 3.27(3) no . 4_545
H40 H51 3.39(4) no . 1_545
H40 H55 3.41(5) no . 3_756
H41 O5 3.02(2) no . 2_745
H41 O6 3.571(18) no . 4_545
H41 C12 3.50(3) no . 2_745
H41 C13 3.35(3) no . 2_745
H41 C34 2.93(2) no . 2_745
H41 H44 3.04(3) no . 2_745
H42 C17 3.482(18) no . 4_555
H42 C19 3.34(2) no . 4_555
H42 C24 3.09(3) no . 3_756
H42 C35 3.35(3) no . 3_756
H42 H37 2.38(4) no . 3_756
H42 H39 3.06(3) no . 3_756
H42 H40 2.98(3) no . 1_565
H42 H48 2.90(3) no . 4_555
H42 H49 2.78(3) no . 4_555
H42 H54 3.28(4) no . 3_756
H43 C17 3.40(2) no . 4_555
H43 C19 3.21(2) no . 4_555
H43 C26 3.07(3) no . 2_755
H43 C29 2.98(3) no . 2_755
H43 H45 3.47(3) no . 2_755
H43 H46 2.66(4) no . 2_755
H43 H47 2.88(3) no . 2_755
H43 H47 3.26(3) no . 4_545
H43 H48 2.97(3) no . 4_555
H43 H49 2.72(3) no . 4_555
H44 O2 2.44(3) no . 2_745
H44 C15 3.01(3) no . 2_745
H44 C17 3.24(3) no . 2_745
H44 C28 2.87(3) no . 2_755
H44 C31 3.14(3) no . 2_755
H44 H40 2.51(4) no . 2_755
H44 H41 3.04(3) no . 2_755
H44 H47 3.30(4) no . 4_545
H44 H48 3.06(3) no . 2_745
H45 C12 3.34(2) no . 2_745
H45 C20 3.23(2) no . 2_745
H45 C22 3.56(3) no . 2_745
H45 H43 3.47(3) no . 2_745
H45 H49 3.45(3) no . 3_755
H46 O5 2.65(3) no . 2_745
H46 C12 3.13(3) no . 2_745
H46 C20 3.12(3) no . 2_745
H46 H43 2.66(4) no . 2_745
H46 H58 3.40(5) no . 2_645
H47 O5 2.31(3) no . 4_444
H47 C9 3.19(2) no . 4_444
H47 C12 2.58(3) no . 4_444
H47 C13 3.30(2) no . 4_444
H47 C17 3.60(3) no . 3_755
H47 C20 3.11(3) no . 4_444
H47 C34 2.80(3) no . 4_444
H47 H43 2.88(3) no . 2_745
H47 H43 3.26(3) no . 4_444
H47 H44 3.30(4) no . 4_444
H47 H56 3.35(4) no . 2_645
H48 C20 3.56(2) no . 4_454
H48 C22 3.524(19) no . 4_454
H48 C24 3.40(3) no . 2_655
H48 C35 3.60(3) no . 2_655
H48 H37 2.66(4) no . 2_655
H48 H39 3.14(3) no . 2_655
H48 H42 2.90(3) no . 4_454
H48 H43 2.97(3) no . 4_454
H48 H44 3.06(3) no . 2_755
H49 C20 3.17(2) no . 4_454
H49 C22 3.21(2) no . 4_454
H49 C26 3.54(3) no . 3_755
H49 C29 3.57(3) no . 3_755
H49 H39 3.31(4) no . 2_655
H49 H40 3.27(3) no . 4_444
H49 H42 2.78(3) no . 4_454
H49 H43 2.72(3) no . 4_454
H49 H45 3.45(3) no . 3_755
H51 O1 3.49(2) no . 2_655
H51 O7 2.63(2) no . 1_565
H51 C10 3.60(2) no . 2_655
H51 C24 3.341(19) no . 2_655
H51 C28 3.27(3) no . 1_565
H51 C32 3.16(3) no . 1_565
H51 H37 3.08(3) no . 2_655
H51 H39 3.52(4) no . 1_565
H51 H40 3.39(4) no . 1_565
H52 C10 3.33(2) no . 2_655
H52 C24 2.77(2) no . 2_655
H52 C35 3.06(2) no . 2_655
H52 H37 2.87(3) no . 2_655
H52 H39 3.29(3) no . 2_655
H53 O3 3.21(3) no . 3_756
H53 O7 3.42(3) no . 1_565
H53 O7 3.59(3) no . 3_756
H53 C8 3.02(3) no . 3_756
H53 C10 2.89(2) no . 3_756
H53 C24 2.77(2) no . 3_756
H53 C30 2.92(3) no . 3_756
H53 C32 2.77(3) no . 3_756
H53 C35 2.75(2) no . 3_756
H53 H37 3.34(3) no . 3_756
H53 H39 3.30(3) no . 3_756
H53 H54 3.58(4) no . 3_756
H54 O3 2.82(3) no . 3_756
H54 C11 3.15(3) no . 3_756
H54 C22 3.38(3) no . 3_756
H54 H42 3.28(4) no . 3_756
H54 H53 3.58(4) no . 3_756
H55 O7 2.84(5) no . 1_565
H55 O7 2.95(4) no . 3_756
H55 C28 2.95(4) no . 3_756
H55 C30 3.22(4) no . 3_756
H55 C31 3.14(4) no . 3_756
H55 C32 3.43(5) no . 1_565
H55 C32 3.09(4) no . 3_756
H55 C35 3.27(5) no . 1_565
H55 H39 2.55(5) no . 1_565
H55 H40 3.41(5) no . 3_756
H56 O6 3.11(3) no . 2_655
H56 C11 3.46(3) no . 3_756
H56 C18 3.45(3) no . 2_655
H56 C25 3.58(3) no . 3_756
H56 C26 3.06(3) no . 2_655
H56 C29 3.39(3) no . 2_655
H56 C30 3.51(2) no . 3_756
H56 C31 3.51(3) no . 3_756
H56 H47 3.35(4) no . 2_655
H57 O1 3.00(3) no . 2_655
H57 C8 3.34(3) no . 2_655
H57 C10 3.03(3) no . 2_655
H57 C15 3.29(4) no . 2_655
H57 C18 3.17(4) no . 2_655
H57 C19 3.59(4) no . 2_655
H57 C21 2.83(4) no . 2_655
H57 C23 2.93(4) no . 2_655
H57 C29 3.38(4) no . 2_655
H57 H39 3.22(4) no . 1_565
H58 C21 3.54(5) no . 2_655
H58 C29 3.32(5) no . 2_655
H58 H46 3.40(5) no . 2_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        4?THF
_chemical_name_common            'benzofuran-based cage-dhaped borate'
