#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180197 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/93/7109362.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_7109362
loop_
_publ_author_name
'Hiromitsu Maeda'
'Tomohiro Shirai'
'Shinobu Uemura'
_publ_section_title
;
 Anion-driven structures of radially arranged anion receptor oligomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5310
_journal_paper_doi               10.1039/c3cc42441c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C66 H68 B2 Cl4 F4 N4 O4'
_chemical_formula_weight         1220.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                94.776(2)
_cell_angle_beta                 95.113(2)
_cell_angle_gamma                107.929(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5826(4)
_cell_length_b                   10.9562(4)
_cell_length_c                   13.5953(4)
_cell_measurement_temperature    93(2)
_cell_volume                     1483.57(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15152
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0596
_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)+(0.0766P)²+0.0565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                3516
_reflns_number_total             5238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42441c.txt
_cod_data_source_block           0824ma
_cod_original_cell_volume        1483.56(9)
_cod_database_code               7109362
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
Cl1 Cl 0.60664(10) 1.25845(11) 0.65658(7) 0.0651(3) Uani 1 1 d .
Cl2 Cl 0.69250(13) 1.05249(11) 0.56612(8) 0.0819(4) Uani 1 1 d .
F1 F 1.04294(17) 0.36577(16) -0.05881(12) 0.0373(4) Uani 1 1 d .
O1 O 0.8954(2) 0.15849(18) -0.06697(14) 0.0336(5) Uani 1 1 d .
F2 F 0.83569(18) 0.31776(17) -0.14235(12) 0.0426(5) Uani 1 1 d .
C1 C 0.7553(3) 0.5023(3) 0.2676(2) 0.0281(7) Uani 1 1 d .
O2 O 0.8623(2) 0.34200(17) 0.03015(13) 0.0327(5) Uani 1 1 d .
N1 N 0.7918(2) 0.4586(2) 0.18163(16) 0.0276(5) Uani 1 1 d .
H1 H 0.8332 0.5080 0.1389 0.033 Uiso 1 1 calc R
C2 C 0.7546(3) 0.3255(3) 0.17098(19) 0.0274(6) Uani 1 1 d .
C3 C 0.8654(3) -0.2797(3) -0.2240(2) 0.0270(6) Uani 1 1 d .
C4 C 0.8235(3) 0.0808(3) -0.0090(2) 0.0274(6) Uani 1 1 d .
C5 C 0.7014(3) 0.6890(3) 0.3497(2) 0.0348(7) Uani 1 1 d .
H2 H 0.6181 0.6316 0.3618 0.042 Uiso 1 1 calc R
N2 N 0.8570(2) -0.0874(2) -0.11959(16) 0.0283(6) Uani 1 1 d .
H3 H 0.9049 -0.0322 -0.1561 0.034 Uiso 1 1 calc R
C6 C 0.7375(3) -0.1677(3) 0.00081(19) 0.0260(6) Uani 1 1 d .
C7 C 0.7705(3) 0.1307(3) 0.0693(2) 0.0286(7) Uani 1 1 d .
H4 H 0.7174 0.0737 0.1097 0.034 Uiso 1 1 calc R
C8 C 0.8241(3) -0.2175(3) -0.1383(2) 0.0265(6) Uani 1 1 d .
C9 C 0.7945(3) 0.2621(3) 0.0889(2) 0.0290(7) Uani 1 1 d .
C10 C 0.7881(3) 0.6412(3) 0.29955(19) 0.0275(6) Uani 1 1 d .
C11 C 0.8775(3) -0.2266(3) -0.3145(2) 0.0327(7) Uani 1 1 d .
H5 H 0.8586 -0.1481 -0.3208 0.039 Uiso 1 1 calc R
C12 C 0.4885(3) 0.3609(3) 0.4091(2) 0.0382(8) Uani 1 1 d .
H6 H 0.4591 0.4267 0.3780 0.057 Uiso 1 1 calc R
H7 H 0.4629 0.3569 0.4766 0.057 Uiso 1 1 calc R
H8 H 0.4461 0.2767 0.3697 0.057 Uiso 1 1 calc R
C13 C 0.8057(3) -0.0529(3) -0.0359(2) 0.0283(6) Uani 1 1 d .
C14 C 0.6399(3) 0.3958(3) 0.4139(2) 0.0330(7) Uani 1 1 d .
H9 H 0.6813 0.4831 0.4507 0.040 Uiso 1 1 calc R
H10 H 0.6693 0.3343 0.4521 0.040 Uiso 1 1 calc R
C15 C 0.9312(3) -0.4551(3) -0.2967(2) 0.0332(7) Uani 1 1 d .
H11 H 0.9490 -0.5342 -0.2905 0.040 Uiso 1 1 calc R
C16 C 0.9437(3) -0.4025(3) -0.3867(2) 0.0302(7) Uani 1 1 d .
C17 C 0.6910(3) 0.3946(3) 0.3145(2) 0.0276(6) Uani 1 1 d .
C18 C 0.7474(3) -0.2711(3) -0.06376(19) 0.0266(6) Uani 1 1 d .
C19 C 0.9164(3) -0.2866(3) -0.3946(2) 0.0334(7) Uani 1 1 d .
H12 H 0.9245 -0.2489 -0.4551 0.040 Uiso 1 1 calc R
C20 C 0.9077(3) 0.7291(3) 0.2804(2) 0.0334(7) Uani 1 1 d .
H13 H 0.9673 0.6992 0.2443 0.040 Uiso 1 1 calc R
C21 C 0.6277(3) 0.1476(3) 0.2751(2) 0.0339(7) Uani 1 1 d .
H14 H 0.6166 0.1478 0.3466 0.041 Uiso 1 1 calc R
H15 H 0.6879 0.0966 0.2606 0.041 Uiso 1 1 calc R
C22 C 0.8554(3) 0.9058(3) 0.3643(2) 0.0397(8) Uani 1 1 d .
H16 H 0.8787 0.9952 0.3868 0.048 Uiso 1 1 calc R
C23 C 0.6749(3) -0.4127(3) -0.0597(2) 0.0318(7) Uani 1 1 d .
H17 H 0.6335 -0.4233 0.0028 0.038 Uiso 1 1 calc R
H18 H 0.7399 -0.4611 -0.0598 0.038 Uiso 1 1 calc R
C24 C 0.7354(3) 0.8204(3) 0.3824(2) 0.0397(8) Uani 1 1 d .
H19 H 0.6756 0.8515 0.4174 0.048 Uiso 1 1 calc R
C25 C 0.8936(3) -0.3947(3) -0.2168(2) 0.0315(7) Uani 1 1 d .
H20 H 0.8869 -0.4321 -0.1561 0.038 Uiso 1 1 calc R
C26 C 0.5148(3) -0.1991(3) 0.0636(2) 0.0378(8) Uani 1 1 d .
H21 H 0.5067 -0.1220 0.0353 0.057 Uiso 1 1 calc R
H22 H 0.4696 -0.2095 0.1237 0.057 Uiso 1 1 calc R
H23 H 0.4732 -0.2753 0.0148 0.057 Uiso 1 1 calc R
C27 C 0.9843(3) -0.4693(3) -0.4681(2) 0.0300(7) Uani 1 1 d .
C28 C 0.9404(3) 0.8590(3) 0.3131(2) 0.0376(8) Uani 1 1 d .
H24 H 1.0229 0.9169 0.3001 0.045 Uiso 1 1 calc R
C29 C 0.6910(3) 0.2831(3) 0.25398(19) 0.0290(7) Uani 1 1 d .
C30 C 0.6615(3) -0.1842(3) 0.0900(2) 0.0304(7) Uani 1 1 d .
H25 H 0.7026 -0.1082 0.1403 0.036 Uiso 1 1 calc R
H26 H 0.6690 -0.2615 0.1199 0.036 Uiso 1 1 calc R
C31 C 0.5674(3) -0.4679(3) -0.1476(2) 0.0390(8) Uani 1 1 d .
H27 H 0.5036 -0.4193 -0.1481 0.059 Uiso 1 1 calc R
H28 H 0.5204 -0.5588 -0.1420 0.059 Uiso 1 1 calc R
H29 H 0.6088 -0.4611 -0.2094 0.059 Uiso 1 1 calc R
C32 C 0.4913(3) 0.0828(3) 0.2136(2) 0.0426(8) Uani 1 1 d .
H30 H 0.4304 0.1314 0.2291 0.064 Uiso 1 1 calc R
H31 H 0.4542 -0.0059 0.2295 0.064 Uiso 1 1 calc R
H32 H 0.5018 0.0813 0.1426 0.064 Uiso 1 1 calc R
B1 B 0.9092(4) 0.2972(3) -0.0598(2) 0.0298(8) Uani 1 1 d .
C33 C 0.7405(4) 1.2029(4) 0.6372(3) 0.0530(10) Uani 1 1 d .
H33 H 0.7865 1.1970 0.7024 0.064 Uiso 1 1 calc R
H34 H 0.8051 1.2664 0.6033 0.064 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'
F F 0.0727 0.0534 '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'
Cl Cl 0.3639 0.7018 '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
C4 O1 B1 121.9(2) .
N1 C1 C17 107.9(2) .
N1 C1 C10 121.6(3) .
C17 C1 C10 130.5(2) .
C9 O2 B1 122.7(2) .
C1 N1 C2 110.2(2) .
C1 N1 H1 124.9 .
C2 N1 H1 124.9 .
N1 C2 C29 107.5(2) .
N1 C2 C9 118.4(3) .
C29 C2 C9 133.9(3) .
C25 C3 C11 118.2(3) .
C25 C3 C8 119.9(3) .
C11 C3 C8 121.9(3) .
O1 C4 C7 120.4(3) .
O1 C4 C13 114.0(2) .
C7 C4 C13 125.6(3) .
C10 C5 C24 120.7(3) .
C10 C5 H2 119.6 .
C24 C5 H2 119.6 .
C8 N2 C13 111.1(2) .
C8 N2 H3 124.5 .
C13 N2 H3 124.5 .
C13 C6 C18 107.5(2) .
C13 C6 C30 128.4(2) .
C18 C6 C30 124.1(3) .
C9 C7 C4 120.7(3) .
C9 C7 H4 119.6 .
C4 C7 H4 119.6 .
N2 C8 C18 107.1(2) .
N2 C8 C3 122.1(2) .
C18 C8 C3 130.8(2) .
O2 C9 C7 120.3(2) .
O2 C9 C2 113.7(2) .
C7 C9 C2 125.9(3) .
C5 C10 C20 117.9(3) .
C5 C10 C1 121.2(3) .
C20 C10 C1 120.9(2) .
C19 C11 C3 121.1(3) .
C19 C11 H5 119.4 .
C3 C11 H5 119.4 .
C14 C12 H6 109.5 .
C14 C12 H7 109.5 .
H6 C12 H7 109.5 .
C14 C12 H8 109.5 .
H6 C12 H8 109.5 .
H7 C12 H8 109.5 .
N2 C13 C6 106.8(2) .
N2 C13 C4 118.5(3) .
C6 C13 C4 134.5(2) .
C17 C14 C12 114.6(2) .
C17 C14 H9 108.6 .
C12 C14 H9 108.6 .
C17 C14 H10 108.6 .
C12 C14 H10 108.6 .
H9 C14 H10 107.6 .
C25 C15 C16 121.3(3) .
C25 C15 H11 119.4 .
C16 C15 H11 119.4 .
C15 C16 C19 118.5(3) .
C15 C16 C27 119.1(3) .
C19 C16 C27 122.4(3) .
C1 C17 C29 107.5(2) .
C1 C17 C14 126.9(2) .
C29 C17 C14 125.5(3) .
C8 C18 C6 107.5(2) .
C8 C18 C23 126.6(2) .
C6 C18 C23 125.6(3) .
C11 C19 C16 120.2(3) .
C11 C19 H12 119.9 .
C16 C19 H12 119.9 .
C28 C20 C10 120.9(3) .
C28 C20 H13 119.5 .
C10 C20 H13 119.5 .
C29 C21 C32 112.5(3) .
C29 C21 H14 109.1 .
C32 C21 H14 109.1 .
C29 C21 H15 109.1 .
C32 C21 H15 109.1 .
H14 C21 H15 107.8 .
C28 C22 C24 118.8(3) .
C28 C22 H16 120.6 .
C24 C22 H16 120.6 .
C18 C23 C31 111.3(2) .
C18 C23 H17 109.4 .
C31 C23 H17 109.4 .
C18 C23 H18 109.4 .
C31 C23 H18 109.4 .
H17 C23 H18 108.0 .
C22 C24 C5 120.6(3) .
C22 C24 H19 119.7 .
C5 C24 H19 119.7 .
C15 C25 C3 120.7(3) .
C15 C25 H20 119.6 .
C3 C25 H20 119.6 .
C30 C26 H21 109.5 .
C30 C26 H22 109.5 .
H21 C26 H22 109.5 .
C30 C26 H23 109.5 .
H21 C26 H23 109.5 .
H22 C26 H23 109.5 .
C27 C27 C16 176.0(4) 2_744
C22 C28 C20 121.0(3) .
C22 C28 H24 119.5 .
C20 C28 H24 119.5 .
C2 C29 C17 107.0(2) .
C2 C29 C21 128.2(2) .
C17 C29 C21 124.8(2) .
C6 C30 C26 112.4(2) .
C6 C30 H25 109.1 .
C26 C30 H25 109.1 .
C6 C30 H26 109.1 .
C26 C30 H26 109.1 .
H25 C30 H26 107.9 .
C23 C31 H27 109.5 .
C23 C31 H28 109.5 .
H27 C31 H28 109.5 .
C23 C31 H29 109.5 .
H27 C31 H29 109.5 .
H28 C31 H29 109.5 .
C21 C32 H30 109.5 .
C21 C32 H31 109.5 .
H30 C32 H31 109.5 .
C21 C32 H32 109.5 .
H30 C32 H32 109.5 .
H31 C32 H32 109.5 .
F1 B1 F2 110.0(2) .
F1 B1 O2 108.7(2) .
F2 B1 O2 109.2(2) .
F1 B1 O1 108.1(2) .
F2 B1 O1 108.1(2) .
O2 B1 O1 112.7(2) .
Cl1 C33 Cl2 113.1(2) .
Cl1 C33 H33 109.0 .
Cl2 C33 H33 109.0 .
Cl1 C33 H34 109.0 .
Cl2 C33 H34 109.0 .
H33 C33 H34 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C33 1.737(3) .
Cl2 C33 1.744(3) .
F1 B1 1.382(4) .
O1 C4 1.321(3) .
O1 B1 1.475(4) .
F2 B1 1.382(4) .
C1 N1 1.358(3) .
C1 C17 1.404(4) .
C1 C10 1.470(4) .
O2 C9 1.323(3) .
O2 B1 1.463(3) .
N1 C2 1.379(3) .
N1 H1 0.8800 .
C2 C29 1.405(4) .
C2 C9 1.430(4) .
C3 C25 1.391(4) .
C3 C11 1.404(4) .
C3 C8 1.467(4) .
C4 C7 1.394(4) .
C4 C13 1.429(4) .
C5 C10 1.388(4) .
C5 C24 1.395(4) .
C5 H2 0.9500 .
N2 C8 1.355(3) .
N2 C13 1.377(3) .
N2 H3 0.8800 .
C6 C13 1.401(4) .
C6 C18 1.410(4) .
C6 C30 1.507(4) .
C7 C9 1.381(4) .
C7 H4 0.9500 .
C8 C18 1.409(4) .
C10 C20 1.395(4) .
C11 C19 1.384(4) .
C11 H5 0.9500 .
C12 C14 1.522(4) .
C12 H6 0.9800 .
C12 H7 0.9800 .
C12 H8 0.9800 .
C14 C17 1.500(4) .
C14 H9 0.9900 .
C14 H10 0.9900 .
C15 C25 1.377(4) .
C15 C16 1.395(4) .
C15 H11 0.9500 .
C16 C19 1.397(4) .
C16 C27 1.446(4) .
C17 C29 1.415(4) .
C18 C23 1.513(4) .
C19 H12 0.9500 .
C20 C28 1.381(4) .
C20 H13 0.9500 .
C21 C29 1.493(4) .
C21 C32 1.531(4) .
C21 H14 0.9900 .
C21 H15 0.9900 .
C22 C28 1.376(4) .
C22 C24 1.382(4) .
C22 H16 0.9500 .
C23 C31 1.516(4) .
C23 H17 0.9900 .
C23 H18 0.9900 .
C24 H19 0.9500 .
C25 H20 0.9500 .
C26 C30 1.517(4) .
C26 H21 0.9800 .
C26 H22 0.9800 .
C26 H23 0.9800 .
C27 C27 1.185(5) 2_744
C28 H24 0.9500 .
C30 H25 0.9900 .
C30 H26 0.9900 .
C31 H27 0.9800 .
C31 H28 0.9800 .
C31 H29 0.9800 .
C32 H30 0.9800 .
C32 H31 0.9800 .
C32 H32 0.9800 .
C33 H33 0.9900 .
C33 H34 0.9900 .
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
N1 H1 F1 0.88 2.05 2.921(3) 170.0 2_765
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_site_symmetry_4
C17 C1 N1 C2 -0.5(3) .
C10 C1 N1 C2 177.3(3) .
C1 N1 C2 C29 0.3(3) .
C1 N1 C2 C9 -174.9(2) .
B1 O1 C4 C7 -7.5(4) .
B1 O1 C4 C13 171.4(3) .
O1 C4 C7 C9 -1.3(4) .
C13 C4 C7 C9 179.8(3) .
C13 N2 C8 C18 0.1(3) .
C13 N2 C8 C3 179.4(2) .
C25 C3 C8 N2 146.9(3) .
C11 C3 C8 N2 -33.2(4) .
C25 C3 C8 C18 -34.1(5) .
C11 C3 C8 C18 145.8(3) .
B1 O2 C9 C7 3.1(4) .
B1 O2 C9 C2 -178.1(3) .
C4 C7 C9 O2 3.6(4) .
C4 C7 C9 C2 -175.0(3) .
N1 C2 C9 O2 -1.4(4) .
C29 C2 C9 O2 -175.0(3) .
N1 C2 C9 C7 177.3(3) .
C29 C2 C9 C7 3.7(5) .
C24 C5 C10 C20 -2.0(4) .
C24 C5 C10 C1 178.0(3) .
N1 C1 C10 C5 145.2(3) .
C17 C1 C10 C5 -37.5(5) .
N1 C1 C10 C20 -34.8(4) .
C17 C1 C10 C20 142.5(3) .
C25 C3 C11 C19 0.0(4) .
C8 C3 C11 C19 -179.9(3) .
C8 N2 C13 C6 0.6(3) .
C8 N2 C13 C4 -176.0(2) .
C18 C6 C13 N2 -1.0(3) .
C30 C6 C13 N2 -178.9(3) .
C18 C6 C13 C4 174.7(3) .
C30 C6 C13 C4 -3.2(5) .
O1 C4 C13 N2 -3.3(4) .
C7 C4 C13 N2 175.6(3) .
O1 C4 C13 C6 -178.6(3) .
C7 C4 C13 C6 0.3(5) .
C25 C15 C16 C19 -0.4(4) .
C25 C15 C16 C27 179.6(3) .
N1 C1 C17 C29 0.6(3) .
C10 C1 C17 C29 -177.0(3) .
N1 C1 C17 C14 176.6(3) .
C10 C1 C17 C14 -1.0(5) .
C12 C14 C17 C1 105.1(3) .
C12 C14 C17 C29 -79.5(4) .
N2 C8 C18 C6 -0.8(3) .
C3 C8 C18 C6 -179.9(3) .
N2 C8 C18 C23 172.6(3) .
C3 C8 C18 C23 -6.6(5) .
C13 C6 C18 C8 1.1(3) .
C30 C6 C18 C8 179.1(3) .
C13 C6 C18 C23 -172.3(3) .
C30 C6 C18 C23 5.7(4) .
C3 C11 C19 C16 0.4(5) .
C15 C16 C19 C11 -0.2(4) .
C27 C16 C19 C11 179.8(3) .
C5 C10 C20 C28 2.0(4) .
C1 C10 C20 C28 -178.0(3) .
C8 C18 C23 C31 -62.4(4) .
C6 C18 C23 C31 109.9(3) .
C28 C22 C24 C5 0.3(5) .
C10 C5 C24 C22 0.9(5) .
C16 C15 C25 C3 0.8(5) .
C11 C3 C25 C15 -0.6(4) .
C8 C3 C25 C15 179.4(3) .
C15 C16 C27 C27 16(6) 2_744
C19 C16 C27 C27 -164(6) 2_744
C24 C22 C28 C20 -0.3(5) .
C10 C20 C28 C22 -0.9(5) .
N1 C2 C29 C17 0.1(3) .
C9 C2 C29 C17 174.2(3) .
N1 C2 C29 C21 177.2(3) .
C9 C2 C29 C21 -8.7(5) .
C1 C17 C29 C2 -0.4(3) .
C14 C17 C29 C2 -176.5(3) .
C1 C17 C29 C21 -177.6(3) .
C14 C17 C29 C21 6.3(5) .
C32 C21 C29 C2 -76.1(4) .
C32 C21 C29 C17 100.6(3) .
C13 C6 C30 C26 90.8(4) .
C18 C6 C30 C26 -86.8(3) .
C9 O2 B1 F1 -130.6(3) .
C9 O2 B1 F2 109.4(3) .
C9 O2 B1 O1 -10.8(4) .
C4 O1 B1 F1 133.1(3) .
C4 O1 B1 F2 -107.9(3) .
C4 O1 B1 O2 13.0(4) .
