#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:01:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179910 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/06/7020668.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_7020668
loop_
_publ_author_name
'Thilagar, Pakkirisamy'
'Murillo, Didier'
'Chen, Jiawei'
'Jäkle, Frieder'
_publ_section_title
;
 Synthesis and supramolecular assembly of the bifunctional borinic acid
 [1,2-fcB(OH)]2.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              665
_journal_page_last               670
_journal_paper_doi               10.1039/c2dt31625k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H18 B2 Fe2 O2, C4 H8 O'
_chemical_formula_sum            'C24 H26 B2 Fe2 O3'
_chemical_formula_weight         495.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.0850(10)
_cell_angle_beta                 99.0930(10)
_cell_angle_gamma                115.6720(10)
_cell_formula_units_Z            2
_cell_length_a                   10.70780(10)
_cell_length_b                   10.87150(10)
_cell_length_c                   11.2219(2)
_cell_measurement_reflns_used    5422
_cell_measurement_temperature    100(2)
_cell_volume                     1051.97(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8304
_diffrn_reflns_theta_full        67.19
_diffrn_reflns_theta_max         67.19
_diffrn_reflns_theta_min         4.41
_exptl_absorpt_coefficient_mu    11.249
_exptl_absorpt_correction_T_max  0.5065
_exptl_absorpt_correction_T_min  0.3019
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0272
_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)+(0.0398P)²+0.4405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                3155
_reflns_number_total             3460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31625k.txt
_cod_data_source_block           fc2b2(OH)2_THF
_cod_original_cell_volume        1051.97(2)
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7020668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.79452(3) 0.92445(3) 0.11508(3) 0.01469(10) Uani 1 1 d .
Fe2 Fe 0.77143(3) 0.22954(3) 0.66669(3) 0.01488(10) Uani 1 1 d .
O2 O 0.48415(16) 0.16977(17) 0.34791(15) 0.0200(3) Uani 1 1 d .
H2 H 0.4014 0.1626 0.3300 0.030 Uiso 1 1 calc R
O1 O 1.23275(16) 1.18531(17) 0.25972(14) 0.0201(3) Uani 1 1 d .
H1 H 1.2088 1.2368 0.3133 0.030 Uiso 1 1 calc R
O3 O 0.23186(19) 0.35324(19) 0.49442(16) 0.0306(4) Uani 1 1 d .
B1 B 1.1214(3) 1.0991(3) 0.1380(2) 0.0179(5) Uani 1 1 d .
B2 B 0.4886(3) 0.0915(3) 0.4213(2) 0.0165(5) Uani 1 1 d .
C5 C 0.9111(2) 1.1556(2) 0.2001(2) 0.0188(5) Uani 1 1 d .
H5 H 0.9629 1.2222 0.2977 0.023 Uiso 1 1 calc R
C1 C 0.9739(2) 1.0973(2) 0.1103(2) 0.0162(4) Uani 1 1 d .
C2 C 0.8589(2) 1.0032(2) -0.0211(2) 0.0174(4) Uani 1 1 d .
C3 C 0.7294(2) 1.0076(2) -0.0072(2) 0.0197(5) Uani 1 1 d .
H3 H 0.6320 0.9525 -0.0801 0.024 Uiso 1 1 calc R
C4 C 0.7617(3) 1.1007(2) 0.1279(2) 0.0208(5) Uani 1 1 d .
H4 H 0.6912 1.1219 0.1661 0.025 Uiso 1 1 calc R
C6 C 0.6142(2) 0.7239(2) 0.0802(2) 0.0207(5) Uani 1 1 d .
H6 H 0.5112 0.6800 0.0210 0.025 Uiso 1 1 calc R
C10 C 0.7241(3) 0.6976(2) 0.0415(2) 0.0207(5) Uani 1 1 d .
H10 H 0.7121 0.6327 -0.0501 0.025 Uiso 1 1 calc R
C9 C 0.8545(3) 0.7816(2) 0.1551(2) 0.0207(5) Uani 1 1 d .
H9 H 0.9500 0.7856 0.1577 0.025 Uiso 1 1 calc R
C8 C 0.8253(2) 0.8594(2) 0.2644(2) 0.0200(5) Uani 1 1 d .
H8 H 0.8968 0.9273 0.3574 0.024 Uiso 1 1 calc R
C7 C 0.6775(2) 0.8244(2) 0.2188(2) 0.0195(5) Uani 1 1 d .
H7 H 0.6265 0.8627 0.2740 0.023 Uiso 1 1 calc R
C12 C 0.6436(2) 0.0048(2) 0.5429(2) 0.0154(4) Uani 1 1 d .
C11 C 0.6335(2) 0.0941(2) 0.4723(2) 0.0162(4) Uani 1 1 d .
C15 C 0.7798(2) 0.1891(2) 0.4771(2) 0.0165(4) Uani 1 1 d .
H15 H 0.8079 0.2651 0.4390 0.020 Uiso 1 1 calc R
C14 C 0.8792(2) 0.1612(2) 0.5480(2) 0.0171(4) Uani 1 1 d .
H14 H 0.9882 0.2131 0.5676 0.021 Uiso 1 1 calc R
C13 C 0.7963(2) 0.0478(2) 0.5881(2) 0.0169(4) Uani 1 1 d .
H13 H 0.8376 0.0064 0.6406 0.020 Uiso 1 1 calc R
C19 C 0.9297(3) 0.4198(3) 0.8342(2) 0.0260(5) Uani 1 1 d .
H19 H 1.0387 0.4695 0.8544 0.031 Uiso 1 1 calc R
C18 C 0.8430(3) 0.3044(3) 0.8703(2) 0.0230(5) Uani 1 1 d .
H18 H 0.8804 0.2585 0.9204 0.028 Uiso 1 1 calc R
C16 C 0.6877(3) 0.3563(3) 0.7567(2) 0.0237(5) Uani 1 1 d .
H16 H 0.5969 0.3536 0.7133 0.028 Uiso 1 1 calc R
C24 C 0.3641(3) 0.3772(3) 0.5794(2) 0.0257(5) Uani 1 1 d .
H24A H 0.4434 0.4058 0.5405 0.031 Uiso 1 1 calc R
H24B H 0.3450 0.2836 0.5887 0.031 Uiso 1 1 calc R
C21 C 0.2195(3) 0.4821(3) 0.5545(3) 0.0299(6) Uani 1 1 d .
H21A H 0.1153 0.4556 0.5271 0.036 Uiso 1 1 calc R
H21B H 0.2775 0.5633 0.5292 0.036 Uiso 1 1 calc R
C22 C 0.2812(3) 0.5311(3) 0.7038(3) 0.0329(6) Uani 1 1 d .
H22A H 0.2070 0.4691 0.7351 0.039 Uiso 1 1 calc R
H22B H 0.3153 0.6387 0.7550 0.039 Uiso 1 1 calc R
C23 C 0.4105(3) 0.5036(3) 0.7155(2) 0.0275(5) Uani 1 1 d .
H23A H 0.5032 0.5954 0.7327 0.033 Uiso 1 1 calc R
H23B H 0.4241 0.4719 0.7879 0.033 Uiso 1 1 calc R
C17 C 0.6944(3) 0.2659(2) 0.8231(2) 0.0213(5) Uani 1 1 d .
H17 H 0.6087 0.1879 0.8338 0.026 Uiso 1 1 calc R
C20 C 0.8336(3) 0.4521(2) 0.7644(2) 0.0266(5) Uani 1 1 d .
H20 H 0.8633 0.5284 0.7266 0.032 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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_site_symmetry_1
_geom_angle_site_symmetry_3
C7 Fe1 C2 165.31(9) . .
C7 Fe1 C8 40.62(9) . .
C2 Fe1 C8 153.31(9) . .
C7 Fe1 C1 150.75(9) . .
C2 Fe1 C1 41.83(8) . .
C8 Fe1 C1 117.94(9) . .
C7 Fe1 C3 126.28(9) . .
C2 Fe1 C3 41.19(8) . .
C8 Fe1 C3 163.93(9) . .
C1 Fe1 C3 69.43(8) . .
C7 Fe1 C5 116.39(9) . .
C2 Fe1 C5 69.35(8) . .
C8 Fe1 C5 106.95(9) . .
C1 Fe1 C5 41.00(8) . .
C3 Fe1 C5 68.46(9) . .
C7 Fe1 C6 40.84(9) . .
C2 Fe1 C6 128.03(9) . .
C8 Fe1 C6 68.37(9) . .
C1 Fe1 C6 167.42(9) . .
C3 Fe1 C6 107.55(9) . .
C5 Fe1 C6 150.43(9) . .
C7 Fe1 C9 68.33(9) . .
C2 Fe1 C9 119.94(9) . .
C8 Fe1 C9 40.57(9) . .
C1 Fe1 C9 108.83(9) . .
C3 Fe1 C9 153.97(9) . .
C5 Fe1 C9 128.22(9) . .
C6 Fe1 C9 68.19(9) . .
C7 Fe1 C4 105.91(9) . .
C2 Fe1 C4 69.02(9) . .
C8 Fe1 C4 126.26(9) . .
C1 Fe1 C4 69.00(9) . .
C3 Fe1 C4 40.45(9) . .
C5 Fe1 C4 40.60(9) . .
C6 Fe1 C4 117.16(9) . .
C9 Fe1 C4 165.01(9) . .
C7 Fe1 C10 68.30(9) . .
C2 Fe1 C10 109.32(9) . .
C8 Fe1 C10 68.05(9) . .
C1 Fe1 C10 129.48(9) . .
C3 Fe1 C10 119.68(9) . .
C5 Fe1 C10 166.94(9) . .
C6 Fe1 C10 40.52(9) . .
C9 Fe1 C10 40.32(9) . .
C4 Fe1 C10 152.06(9) . .
C12 Fe2 C13 41.24(8) . .
C12 Fe2 C11 41.72(8) . .
C13 Fe2 C11 69.25(8) . .
C12 Fe2 C16 123.15(9) . .
C13 Fe2 C16 159.78(9) . .
C11 Fe2 C16 107.63(9) . .
C12 Fe2 C18 121.17(9) . .
C13 Fe2 C18 106.89(9) . .
C11 Fe2 C18 158.08(9) . .
C16 Fe2 C18 68.13(9) . .
C12 Fe2 C19 157.18(9) . .
C13 Fe2 C19 121.57(9) . .
C11 Fe2 C19 159.89(9) . .
C16 Fe2 C19 68.25(10) . .
C18 Fe2 C19 40.53(9) . .
C12 Fe2 C20 160.18(9) . .
C13 Fe2 C20 157.71(10) . .
C11 Fe2 C20 123.65(9) . .
C16 Fe2 C20 40.53(10) . .
C18 Fe2 C20 68.04(9) . .
C19 Fe2 C20 40.51(10) . .
C12 Fe2 C17 106.81(9) . .
C13 Fe2 C17 123.18(9) . .
C11 Fe2 C17 122.55(9) . .
C16 Fe2 C17 40.48(9) . .
C18 Fe2 C17 40.31(9) . .
C19 Fe2 C17 67.98(9) . .
C20 Fe2 C17 67.92(9) . .
C12 Fe2 C15 69.13(8) . .
C13 Fe2 C15 68.10(8) . .
C11 Fe2 C15 40.88(8) . .
C16 Fe2 C15 123.42(9) . .
C18 Fe2 C15 159.41(9) . .
C19 Fe2 C15 123.68(9) . .
C20 Fe2 C15 108.57(9) . .
C17 Fe2 C15 159.12(9) . .
C12 Fe2 C14 69.16(8) . .
C13 Fe2 C14 40.54(8) . .
C11 Fe2 C14 68.85(8) . .
C16 Fe2 C14 158.62(9) . .
C18 Fe2 C14 123.07(9) . .
C19 Fe2 C14 107.39(9) . .
C20 Fe2 C14 122.63(9) . .
C17 Fe2 C14 159.22(9) . .
C15 Fe2 C14 40.27(8) . .
B2 O2 H2 109.5 . .
B1 O1 H1 109.5 . .
C21 O3 C24 107.67(17) . .
O1 B1 C2 119.3(2) . 2_775
O1 B1 C1 123.5(2) . .
C2 B1 C1 117.15(19) 2_775 .
O2 B2 C11 119.1(2) . .
O2 B2 C12 124.7(2) . 2_656
C11 B2 C12 116.14(19) . 2_656
C4 C5 C1 108.83(19) . .
C4 C5 Fe1 70.07(12) . .
C1 C5 Fe1 69.40(12) . .
C4 C5 H5 125.6 . .
C1 C5 H5 125.6 . .
Fe1 C5 H5 125.6 . .
C5 C1 C2 107.12(19) . .
C5 C1 B1 130.67(19) . .
C2 C1 B1 121.29(19) . .
C5 C1 Fe1 69.60(12) . .
C2 C1 Fe1 68.98(11) . .
B1 C1 Fe1 117.96(14) . .
C3 C2 C1 107.08(19) . .
C3 C2 B1 130.4(2) . 2_775
C1 C2 B1 121.56(19) . 2_775
C3 C2 Fe1 69.61(12) . .
C1 C2 Fe1 69.19(11) . .
B1 C2 Fe1 117.69(14) 2_775 .
C4 C3 C2 108.75(19) . .
C4 C3 Fe1 70.15(12) . .
C2 C3 Fe1 69.21(12) . .
C4 C3 H3 125.6 . .
C2 C3 H3 125.6 . .
Fe1 C3 H3 125.6 . .
C3 C4 C5 108.22(19) . .
C3 C4 Fe1 69.39(12) . .
C5 C4 Fe1 69.33(12) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Fe1 C4 H4 125.9 . .
C10 C6 C7 107.7(2) . .
C10 C6 Fe1 70.13(12) . .
C7 C6 Fe1 69.19(12) . .
C10 C6 H6 126.1 . .
C7 C6 H6 126.1 . .
Fe1 C6 H6 126.1 . .
C9 C10 C6 108.13(19) . .
C9 C10 Fe1 69.58(12) . .
C6 C10 Fe1 69.35(12) . .
C9 C10 H10 125.9 . .
C6 C10 H10 125.9 . .
Fe1 C10 H10 125.9 . .
C10 C9 C8 107.9(2) . .
C10 C9 Fe1 70.10(12) . .
C8 C9 Fe1 69.22(12) . .
C10 C9 H9 126.0 . .
C8 C9 H9 126.0 . .
Fe1 C9 H9 126.0 . .
C7 C8 C9 108.32(19) . .
C7 C8 Fe1 69.66(12) . .
C9 C8 Fe1 70.21(12) . .
C7 C8 H8 125.8 . .
C9 C8 H8 125.8 . .
Fe1 C8 H8 125.8 . .
C8 C7 C6 107.88(19) . .
C8 C7 Fe1 69.72(12) . .
C6 C7 Fe1 69.97(12) . .
C8 C7 H7 126.1 . .
C6 C7 H7 126.1 . .
Fe1 C7 H7 126.1 . .
C13 C12 C11 107.04(18) . .
C13 C12 B2 130.51(19) . 2_656
C11 C12 B2 121.50(19) . 2_656
C13 C12 Fe2 69.69(12) . .
C11 C12 Fe2 69.54(11) . .
B2 C12 Fe2 117.15(14) 2_656 .
C15 C11 C12 107.04(18) . .
C15 C11 B2 130.27(19) . .
C12 C11 B2 122.27(19) . .
C15 C11 Fe2 69.84(12) . .
C12 C11 Fe2 68.73(11) . .
B2 C11 Fe2 120.70(14) . .
C14 C15 C11 109.23(18) . .
C14 C15 Fe2 70.15(12) . .
C11 C15 Fe2 69.28(12) . .
C14 C15 H15 125.4 . .
C11 C15 H15 125.4 . .
Fe2 C15 H15 125.4 . .
C15 C14 C13 107.84(18) . .
C15 C14 Fe2 69.59(12) . .
C13 C14 Fe2 69.07(12) . .
C15 C14 H14 126.1 . .
C13 C14 H14 126.1 . .
Fe2 C14 H14 126.1 . .
C14 C13 C12 108.84(18) . .
C14 C13 Fe2 70.40(12) . .
C12 C13 Fe2 69.07(12) . .
C14 C13 H13 125.6 . .
C12 C13 H13 125.6 . .
Fe2 C13 H13 125.6 . .
C18 C19 C20 107.8(2) . .
C18 C19 Fe2 69.72(13) . .
C20 C19 Fe2 69.76(12) . .
C18 C19 H19 126.1 . .
C20 C19 H19 126.1 . .
Fe2 C19 H19 126.1 . .
C17 C18 C19 108.1(2) . .
C17 C18 Fe2 69.88(12) . .
C19 C18 Fe2 69.75(13) . .
C17 C18 H18 126.0 . .
C19 C18 H18 126.0 . .
Fe2 C18 H18 126.0 . .
C17 C16 C20 107.7(2) . .
C17 C16 Fe2 69.86(12) . .
C20 C16 Fe2 69.83(13) . .
C17 C16 H16 126.2 . .
C20 C16 H16 126.2 . .
Fe2 C16 H16 126.2 . .
O3 C24 C23 107.70(19) . .
O3 C24 H24A 110.2 . .
C23 C24 H24A 110.2 . .
O3 C24 H24B 110.2 . .
C23 C24 H24B 110.2 . .
H24A C24 H24B 108.5 . .
O3 C21 C22 104.40(19) . .
O3 C21 H21A 110.9 . .
C22 C21 H21A 110.9 . .
O3 C21 H21B 110.9 . .
C22 C21 H21B 110.9 . .
H21A C21 H21B 108.9 . .
C21 C22 C23 102.3(2) . .
C21 C22 H22A 111.3 . .
C23 C22 H22A 111.3 . .
C21 C22 H22B 111.3 . .
C23 C22 H22B 111.3 . .
H22A C22 H22B 109.2 . .
C24 C23 C22 103.38(19) . .
C24 C23 H23A 111.1 . .
C22 C23 H23A 111.1 . .
C24 C23 H23B 111.1 . .
C22 C23 H23B 111.1 . .
H23A C23 H23B 109.1 . .
C18 C17 C16 108.3(2) . .
C18 C17 Fe2 69.81(12) . .
C16 C17 Fe2 69.66(12) . .
C18 C17 H17 125.8 . .
C16 C17 H17 125.8 . .
Fe2 C17 H17 125.8 . .
C19 C20 C16 108.1(2) . .
C19 C20 Fe2 69.73(13) . .
C16 C20 Fe2 69.64(12) . .
C19 C20 H20 125.9 . .
C16 C20 H20 125.9 . .
Fe2 C20 H20 125.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C7 2.043(2) .
Fe1 C2 2.044(2) .
Fe1 C8 2.044(2) .
Fe1 C1 2.047(2) .
Fe1 C3 2.049(2) .
Fe1 C5 2.050(2) .
Fe1 C6 2.054(2) .
Fe1 C9 2.057(2) .
Fe1 C4 2.060(2) .
Fe1 C10 2.064(2) .
Fe2 C12 2.041(2) .
Fe2 C13 2.049(2) .
Fe2 C11 2.052(2) .
Fe2 C16 2.053(2) .
Fe2 C18 2.055(2) .
Fe2 C19 2.056(2) .
Fe2 C20 2.056(2) .
Fe2 C17 2.056(2) .
Fe2 C15 2.060(2) .
Fe2 C14 2.067(2) .
O2 B2 1.364(3) .
O2 H2 0.8400 .
O1 B1 1.374(3) .
O1 H1 0.8400 .
O3 C21 1.427(3) .
O3 C24 1.443(3) .
B1 C2 1.545(3) 2_775
B1 C1 1.551(3) .
B2 C11 1.551(3) .
B2 C12 1.555(3) 2_656
C5 C4 1.426(3) .
C5 C1 1.435(3) .
C5 H5 1.0000 .
C1 C2 1.461(3) .
C2 C3 1.440(3) .
C2 B1 1.545(3) 2_775
C3 C4 1.421(3) .
C3 H3 1.0000 .
C4 H4 1.0000 .
C6 C10 1.426(3) .
C6 C7 1.429(3) .
C6 H6 1.0000 .
C10 C9 1.420(3) .
C10 H10 1.0000 .
C9 C8 1.422(3) .
C9 H9 1.0000 .
C8 C7 1.419(3) .
C8 H8 1.0000 .
C7 H7 1.0000 .
C12 C13 1.441(3) .
C12 C11 1.458(3) .
C12 B2 1.555(3) 2_656
C11 C15 1.436(3) .
C15 C14 1.421(3) .
C15 H15 1.0000 .
C14 C13 1.426(3) .
C14 H14 1.0000 .
C13 H13 1.0000 .
C19 C18 1.424(3) .
C19 C20 1.423(3) .
C19 H19 1.0000 .
C18 C17 1.417(3) .
C18 H18 1.0000 .
C16 C17 1.422(3) .
C16 C20 1.423(3) .
C16 H16 1.0000 .
C24 C23 1.528(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C21 C22 1.523(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.532(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C17 H17 1.0000 .
C20 H20 1.0000 .
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
O2 H2 O1 0.84 2.00 2.813(2) 162.4 1_445
O1 H1 O3 0.84 1.94 2.703(2) 150.4 1_665
