#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:36:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178877 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/06/4110686.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_4110686
loop_
_publ_author_name
'Evgenii S. Stoyanov'
'Kee-Chan Kim'
'Christopher A. Reed'
_publ_section_title
;
 An Infrared \nNH Scale for Weakly Basic Anions. Implications for
 Single-Molecule Acidity and Superacidity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8500
_journal_page_last               8508
_journal_paper_doi               10.1021/ja060714v
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C25 H41 B11 I11 N'
_chemical_formula_weight         1870.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   21.5681(8)
_cell_length_b                   13.8680(5)
_cell_length_c                   16.4697(6)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.26
_cell_volume                     4926.2(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75934
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    6.937
_exptl_absorpt_correction_T_max  0.3106
_exptl_absorpt_correction_T_min  0.2399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.522
_exptl_crystal_density_meas      0
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7803
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0304
_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)+(0.0202P)²+27.7229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                6662
_reflns_number_total             7803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060714vsi20060130_085051.cif
_cod_data_source_block           cr155r_0m
_cod_database_code               4110686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5172(2) 0.7500 0.8440(3) 0.0174(9) Uani 1 2 d SD . .
H1 H 0.5499(5) 0.7500 0.8835(7) 0.021 Uiso 1 2 d SD . .
B2 B 0.45106(18) 0.6855(3) 0.8665(2) 0.0177(7) Uani 1 1 d D . .
B3 B 0.5047(2) 0.6457(3) 0.7902(2) 0.0214(8) Uani 1 1 d D . .
B4 B 0.5371(3) 0.7500 0.7431(4) 0.0229(11) Uani 1 2 d SD . .
B5 B 0.4766(2) 0.6853(3) 0.6942(2) 0.0230(8) Uani 1 1 d . . .
B6 B 0.4231(2) 0.6453(3) 0.7705(2) 0.0209(8) Uani 1 1 d . . .
B7 B 0.3903(3) 0.7500 0.8173(3) 0.0188(10) Uani 1 2 d S . .
B8 B 0.4054(3) 0.7500 0.7104(4) 0.0240(12) Uani 1 2 d S . .
I1 I 0.442295(12) 0.608451(18) 0.978412(14) 0.02301(6) Uani 1 1 d . . .
I2 I 0.559669(14) 0.51826(2) 0.807632(17) 0.03215(7) Uani 1 1 d . . .
I3 I 0.633362(18) 0.7500 0.70806(2) 0.03189(9) Uani 1 2 d S . .
I4 I 0.494120(16) 0.60173(2) 0.586026(17) 0.03866(8) Uani 1 1 d . . .
I5 I 0.372080(15) 0.51258(2) 0.760481(19) 0.03668(8) Uani 1 1 d . . .
I6 I 0.298299(16) 0.7500 0.86777(2) 0.02953(8) Uani 1 2 d S . .
I7 I 0.33220(2) 0.7500 0.62237(3) 0.03993(11) Uani 1 2 d S . .
C1S C 0.3963(3) 0.2003(5) 0.9333(4) 0.0648(17) Uani 1 1 d U . .
H1S H 0.4186 0.1657 0.8930 0.078 Uiso 1 1 calc R . .
C2S C 0.3638(3) 0.1515(4) 0.9924(5) 0.0607(16) Uani 1 1 d U . .
H2S H 0.3636 0.0830 0.9925 0.073 Uiso 1 1 calc R . .
C3S C 0.3316(3) 0.2010(4) 1.0511(4) 0.0512(13) Uani 1 1 d U . .
H3S H 0.3094 0.1668 1.0916 0.061 Uiso 1 1 calc R . .
C4S C 0.2452(3) 0.7986(4) 0.2685(4) 0.0494(13) Uani 1 1 d U . .
H4S H 0.2206 0.8323 0.3071 0.059 Uiso 1 1 calc R . .
C5S C 0.2797(3) 0.8490(5) 0.2142(5) 0.0685(19) Uani 1 1 d U . .
H5S H 0.2802 0.9174 0.2163 0.082 Uiso 1 1 calc R . .
C6S C 0.3139(3) 0.8013(7) 0.1560(4) 0.086(3) Uani 1 1 d U . .
H6S H 0.3371 0.8362 0.1167 0.104 Uiso 1 1 calc R . .
N1' N 0.6176(3) 0.7484(10) 0.4385(4) 0.0421(16) Uani 1 2 d SDU A -1
H1'C H 0.5970 0.7445 0.4880 0.050 Uiso 0.50 1 calc PR A -1
C1' C 0.6386(5) 0.8502(6) 0.4279(6) 0.039(2) Uani 0.50 1 d PDU A -1
H1'A H 0.6017 0.8913 0.4185 0.047 Uiso 0.50 1 calc PR A -1
H1'B H 0.6649 0.8541 0.3788 0.047 Uiso 0.50 1 calc PR A -1
C2' C 0.6745(7) 0.8906(8) 0.4991(9) 0.041(3) Uani 0.50 1 d PDU A -1
H2'A H 0.7155 0.8588 0.5017 0.049 Uiso 0.50 1 calc PR A -1
H2'B H 0.6520 0.8756 0.5499 0.049 Uiso 0.50 1 calc PR A -1
C3' C 0.6837(6) 0.9990(8) 0.4930(8) 0.046(3) Uani 0.50 1 d PDU A -1
H3'A H 0.6429 1.0303 0.4855 0.056 Uiso 0.50 1 calc PR A -1
H3'B H 0.7093 1.0135 0.4447 0.056 Uiso 0.50 1 calc PR A -1
C4' C 0.7149(9) 1.0412(14) 0.5678(11) 0.056(4) Uani 0.50 1 d PDU A -1
H4'A H 0.7207 1.1107 0.5603 0.085 Uiso 0.50 1 calc PR A -1
H4'B H 0.7553 1.0103 0.5757 0.085 Uiso 0.50 1 calc PR A -1
H4'C H 0.6888 1.0298 0.6156 0.085 Uiso 0.50 1 calc PR A -1
C5' C 0.6713(5) 0.6793(6) 0.4414(7) 0.048(2) Uani 0.50 1 d PDU A -1
H5'A H 0.7075 0.7118 0.4662 0.057 Uiso 0.50 1 calc PR A -1
H5'B H 0.6827 0.6603 0.3855 0.057 Uiso 0.50 1 calc PR A -1
C6' C 0.6558(6) 0.5897(8) 0.4901(9) 0.044(3) Uani 0.50 1 d PDU A -1
H6'A H 0.6207 0.5556 0.4642 0.053 Uiso 0.50 1 calc PR A -1
H6'B H 0.6428 0.6087 0.5456 0.053 Uiso 0.50 1 calc PR A -1
C7' C 0.7114(6) 0.5220(8) 0.4955(8) 0.048(3) Uani 0.50 1 d PDU A -1
H7'A H 0.7482 0.5575 0.5153 0.057 Uiso 0.50 1 calc PR A -1
H7'B H 0.7210 0.4951 0.4413 0.057 Uiso 0.50 1 calc PR A -1
C8' C 0.6949(11) 0.4407(14) 0.5545(10) 0.064(5) Uani 0.50 1 d PDU A -1
H8'A H 0.7299 0.3960 0.5588 0.096 Uiso 0.50 1 calc PR A -1
H8'B H 0.6584 0.4060 0.5343 0.096 Uiso 0.50 1 calc PR A -1
H8'C H 0.6857 0.4680 0.6081 0.096 Uiso 0.50 1 calc PR A -1
C9' C 0.5733(3) 0.7179(6) 0.3742(5) 0.0327(17) Uani 0.50 1 d PDU A -1
H9'A H 0.5862 0.7532 0.3247 0.039 Uiso 1 2 calc SR A -1
H9'B H 0.5828 0.6492 0.3637 0.039 Uiso 0.50 1 calc PR A -1
C10' C 0.5077(4) 0.7236(7) 0.3753(6) 0.048(3) Uani 0.50 1 d PDU A -1
H10A H 0.4980 0.7535 0.4283 0.057 Uiso 1 2 calc SR A -1
H10B H 0.4940 0.6557 0.3798 0.057 Uiso 0.50 1 calc PR A -1
C11' C 0.4618(5) 0.7690(7) 0.3170(7) 0.059(4) Uani 0.305(4) 1 d PDU A -1
H11A H 0.4696 0.7495 0.2601 0.071 Uiso 0.610(7) 2 calc SPR A -1
H11B H 0.4616 0.8402 0.3211 0.071 Uiso 0.305(4) 1 calc PR A -1
C12' C 0.4023(7) 0.7249(12) 0.3502(13) 0.059(6) Uani 0.305(4) 1 d PDU A -1
H12A H 0.3670 0.7471 0.3178 0.089 Uiso 0.610(7) 2 calc SPR A -1
H12B H 0.3967 0.7447 0.4068 0.089 Uiso 0.305(4) 1 calc PR A -1
H12C H 0.4050 0.6544 0.3473 0.089 Uiso 0.305(4) 1 calc PR A -1
C10D C 0.5077(4) 0.7236(7) 0.3753(6) 0.048(3) Uani 0.00 1 d PU B -2
C11D C 0.4618(5) 0.7690(7) 0.3170(7) 0.059(4) Uani 0.195(4) 1 d PU B -2
H11C H 0.4552 0.8375 0.3316 0.071 Uiso 0.195(4) 1 calc PR B -2
H11D H 0.4214 0.7353 0.3209 0.071 Uiso 0.195(4) 1 calc PR B -2
C12D C 0.4869(13) 0.762(3) 0.2294(10) 0.069(10) Uani 0.195(4) 1 d PDU B -2
H12D H 0.5257 0.7981 0.2251 0.104 Uiso 0.195(4) 1 calc PR B -2
H12E H 0.4564 0.7888 0.1916 0.104 Uiso 0.195(4) 1 calc PR B -2
H12F H 0.4945 0.6940 0.2158 0.104 Uiso 0.195(4) 1 calc PR B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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
B4 C1 B3 62.6(2) . .
B4 C1 B3 62.6(2) . 7_575
B3 C1 B3 114.6(4) . 7_575
B4 C1 B2 114.5(3) . 7_575
B3 C1 B2 114.6(3) . 7_575
B3 C1 B2 62.9(2) 7_575 7_575
B4 C1 B2 114.5(3) . .
B3 C1 B2 62.9(2) . .
B3 C1 B2 114.7(3) 7_575 .
B2 C1 B2 62.5(3) 7_575 .
C1 B2 B7 104.5(3) . .
C1 B2 B6 104.5(3) . .
B7 B2 B6 60.3(2) . .
C1 B2 B2 58.76(16) . 7_575
B7 B2 B2 59.87(16) . 7_575
B6 B2 B2 108.21(19) . 7_575
C1 B2 B3 58.4(2) . .
B7 B2 B3 108.0(3) . .
B6 B2 B3 60.0(2) . .
B2 B2 B3 107.89(18) 7_575 .
C1 B2 I1 121.2(3) . .
B7 B2 I1 125.3(3) . .
B6 B2 I1 125.4(2) . .
B2 B2 I1 119.99(11) 7_575 .
B3 B2 I1 120.5(2) . .
C1 B3 B5 104.6(3) . .
C1 B3 B4 58.7(2) . .
B5 B3 B4 59.8(3) . .
C1 B3 B6 104.5(3) . .
B5 B3 B6 60.4(2) . .
B4 B3 B6 108.0(3) . .
C1 B3 B2 58.7(2) . .
B5 B3 B2 108.0(3) . .
B4 B3 B2 107.9(3) . .
B6 B3 B2 59.6(2) . .
C1 B3 I2 122.4(3) . .
B5 B3 I2 124.1(2) . .
B4 B3 I2 120.6(3) . .
B6 B3 I2 124.4(3) . .
B2 B3 I2 121.0(2) . .
C1 B4 B5 104.8(3) . 7_575
C1 B4 B5 104.8(3) . .
B5 B4 B5 60.6(4) 7_575 .
C1 B4 B3 58.7(2) . 7_575
B5 B4 B3 60.0(2) 7_575 7_575
B5 B4 B3 108.6(4) . 7_575
C1 B4 B3 58.7(2) . .
B5 B4 B3 108.6(4) 7_575 .
B5 B4 B3 60.0(2) . .
B3 B4 B3 108.3(4) 7_575 .
C1 B4 I3 120.0(4) . .
B5 B4 I3 125.9(3) 7_575 .
B5 B4 I3 125.9(3) . .
B3 B4 I3 119.6(2) 7_575 .
B3 B4 I3 119.6(2) . .
B4 B5 B3 60.2(3) . .
B4 B5 B5 59.68(18) . 7_575
B3 B5 B5 107.97(19) . 7_575
B4 B5 B6 108.1(3) . .
B3 B5 B6 60.1(2) . .
B5 B5 B6 108.0(2) 7_575 .
B4 B5 B8 107.9(3) . .
B3 B5 B8 108.2(3) . .
B5 B5 B8 60.09(18) 7_575 .
B6 B5 B8 60.0(2) . .
B4 B5 I4 121.1(3) . .
B3 B5 I4 120.5(3) . .
B5 B5 I4 122.49(12) 7_575 .
B6 B5 I4 121.6(3) . .
B8 B5 I4 122.7(3) . .
B2 B6 B3 60.4(2) . .
B2 B6 B7 59.8(3) . .
B3 B6 B7 108.0(3) . .
B2 B6 B5 107.9(3) . .
B3 B6 B5 59.6(2) . .
B7 B6 B5 107.8(3) . .
B2 B6 B8 107.9(3) . .
B3 B6 B8 107.8(3) . .
B7 B6 B8 59.9(3) . .
B5 B6 B8 60.1(3) . .
B2 B6 I5 120.6(3) . .
B3 B6 I5 121.3(3) . .
B7 B6 I5 121.6(3) . .
B5 B6 I5 122.7(2) . .
B8 B6 I5 122.7(3) . .
B2 B7 B2 60.3(3) 7_575 .
B2 B7 B6 108.2(3) 7_575 .
B2 B7 B6 59.9(2) . .
B2 B7 B6 59.9(2) 7_575 7_575
B2 B7 B6 108.2(3) . 7_575
B6 B7 B6 108.4(4) . 7_575
B2 B7 B8 108.3(3) 7_575 .
B2 B7 B8 108.3(3) . .
B6 B7 B8 60.3(2) . .
B6 B7 B8 60.3(2) 7_575 .
B2 B7 I6 120.2(3) 7_575 .
B2 B7 I6 120.2(3) . .
B6 B7 I6 122.1(2) . .
B6 B7 I6 122.1(2) 7_575 .
B8 B7 I6 123.2(4) . .
B7 B8 B6 59.8(2) . .
B7 B8 B6 59.8(2) . 7_575
B6 B8 B6 107.7(4) . 7_575
B7 B8 B5 107.5(4) . .
B6 B8 B5 59.9(2) . .
B6 B8 B5 107.6(4) 7_575 .
B7 B8 B5 107.5(4) . 7_575
B6 B8 B5 107.6(4) . 7_575
B6 B8 B5 59.9(2) 7_575 7_575
B5 B8 B5 59.8(4) . 7_575
B7 B8 I7 122.1(4) . .
B6 B8 I7 121.9(2) . .
B6 B8 I7 121.9(2) 7_575 .
B5 B8 I7 121.9(3) . .
B5 B8 I7 121.9(3) 7_575 .
B4 I3 H1'C 93.3 . .
B5 I4 H1'C 101.2 . .
C2S C1S C1S 119.4(4) . 7_565
C3S C2S C1S 120.6(6) . .
C3S C3S C2S 120.0(4) 7_565 .
C4S C4S C5S 121.0(4) 7_575 .
C4S C5S C6S 120.3(7) . .
C5S C6S C6S 118.6(4) . 7_575
C9' N1' C1' 112.4(8) . .
C9' N1' C5' 109.7(8) . .
C1' N1' C5' 111.9(7) . .
N1' C1' C2' 114.5(8) . .
C1' C2' C3' 112.5(10) . .
C2' C3' C4' 112.7(12) . .
N1' C5' C6' 111.7(10) . .
C5' C6' C7' 111.2(10) . .
C6' C7' C8' 107.9(13) . .
C10' C9' N1' 128.0(8) . .
C9' C10' C11' 131.9(9) . .
C10' C11' C12' 99.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 B4 1.717(8) .
C1 B3 1.718(5) .
C1 B3 1.718(5) 7_575
C1 B2 1.724(6) 7_575
C1 B2 1.724(6) .
B2 B7 1.782(6) .
B2 B6 1.782(6) .
B2 B2 1.789(8) 7_575
B2 B3 1.795(6) .
B2 I1 2.138(4) .
B3 B5 1.780(6) .
B3 B4 1.784(5) .
B3 B6 1.789(6) .
B3 I2 2.148(4) .
B4 B5 1.777(7) 7_575
B4 B5 1.777(7) .
B4 B3 1.784(5) 7_575
B4 I3 2.154(6) .
B5 B5 1.794(9) 7_575
B5 B6 1.794(6) .
B5 B8 1.799(7) .
B5 I4 2.158(4) .
B6 B7 1.789(5) .
B6 B8 1.798(6) .
B6 I5 2.151(4) .
B7 B2 1.782(6) 7_575
B7 B6 1.790(5) 7_575
B7 B8 1.791(8) .
B7 I6 2.152(6) .
B8 B6 1.798(6) 7_575
B8 B5 1.799(7) 7_575
B8 I7 2.144(6) .
I3 H1'C 3.7089 .
I4 H1'C 3.3843 .
C1S C2S 1.376(10) .
C1S C1S 1.379(15) 7_565
C2S C3S 1.374(9) .
C3S C3S 1.358(11) 7_565
C4S C4S 1.348(12) 7_575
C4S C5S 1.357(9) .
C5S C6S 1.380(11) .
C6S C6S 1.422(19) 7_575
N1' C9' 1.488(9) .
N1' C1' 1.493(13) .
N1' C5' 1.504(11) .
C1' C2' 1.512(9) .
C2' C3' 1.519(9) .
C3' C4' 1.521(9) .
C5' C6' 1.516(9) .
C6' C7' 1.526(9) .
C7' C8' 1.530(9) .
C9' C10' 1.417(8) .
C10' C11' 1.516(8) .
C11' C12' 1.522(9) .
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_1
_geom_torsion_site_symmetry_4
B4 C1 B2 B7 -65.8(3) . .
B3 C1 B2 B7 -102.4(3) . .
B3 C1 B2 B7 3.8(4) 7_575 .
B2 C1 B2 B7 40.2(3) 7_575 .
B4 C1 B2 B6 -3.3(3) . .
B3 C1 B2 B6 -40.0(3) . .
B3 C1 B2 B6 66.3(4) 7_575 .
B2 C1 B2 B6 102.7(2) 7_575 .
B4 C1 B2 B2 -106.1(3) . 7_575
B3 C1 B2 B2 -142.7(3) . 7_575
B3 C1 B2 B2 -36.4(2) 7_575 7_575
B4 C1 B2 B3 36.6(3) . .
B3 C1 B2 B3 106.3(4) 7_575 .
B2 C1 B2 B3 142.7(3) 7_575 .
B4 C1 B2 I1 145.5(2) . .
B3 C1 B2 I1 108.9(3) . .
B3 C1 B2 I1 -144.8(3) 7_575 .
B2 C1 B2 I1 -108.4(2) 7_575 .
B4 C1 B3 B5 -39.9(3) . .
B3 C1 B3 B5 -3.9(5) 7_575 .
B2 C1 B3 B5 66.1(4) 7_575 .
B2 C1 B3 B5 102.4(3) . .
B3 C1 B3 B4 36.0(4) 7_575 .
B2 C1 B3 B4 106.0(4) 7_575 .
B2 C1 B3 B4 142.3(4) . .
B4 C1 B3 B6 -102.5(3) . .
B3 C1 B3 B6 -66.5(4) 7_575 .
B2 C1 B3 B6 3.5(4) 7_575 .
B2 C1 B3 B6 39.8(3) . .
B4 C1 B3 B2 -142.3(4) . .
B3 C1 B3 B2 -106.3(4) 7_575 .
B2 C1 B3 B2 -36.3(3) 7_575 .
B4 C1 B3 I2 108.6(4) . .
B3 C1 B3 I2 144.6(2) 7_575 .
B2 C1 B3 I2 -145.4(3) 7_575 .
B2 C1 B3 I2 -109.1(3) . .
B7 B2 B3 C1 96.3(3) . .
B6 B2 B3 C1 134.1(3) . .
B2 B2 B3 C1 33.0(2) 7_575 .
I1 B2 B3 C1 -110.1(3) . .
C1 B2 B3 B5 -96.5(3) . .
B7 B2 B3 B5 -0.3(4) . .
B6 B2 B3 B5 37.6(3) . .
B2 B2 B3 B5 -63.5(3) 7_575 .
I1 B2 B3 B5 153.4(3) . .
C1 B2 B3 B4 -33.3(3) . .
B7 B2 B3 B4 63.0(4) . .
B6 B2 B3 B4 100.8(3) . .
B2 B2 B3 B4 -0.3(3) 7_575 .
I1 B2 B3 B4 -143.4(3) . .
C1 B2 B3 B6 -134.1(3) . .
B7 B2 B3 B6 -37.8(3) . .
B2 B2 B3 B6 -101.1(2) 7_575 .
I1 B2 B3 B6 115.8(3) . .
C1 B2 B3 I2 111.6(3) . .
B7 B2 B3 I2 -152.2(2) . .
B6 B2 B3 I2 -114.3(3) . .
B2 B2 B3 I2 144.57(18) 7_575 .
I1 B2 B3 I2 1.5(4) . .
B3 C1 B4 B5 103.0(3) . 7_575
B3 C1 B4 B5 -40.0(3) 7_575 7_575
B2 C1 B4 B5 -3.3(3) 7_575 7_575
B2 C1 B4 B5 66.2(3) . 7_575
B3 C1 B4 B5 40.0(3) . .
B3 C1 B4 B5 -103.0(3) 7_575 .
B2 C1 B4 B5 -66.2(3) 7_575 .
B2 C1 B4 B5 3.3(3) . .
B3 C1 B4 B3 143.0(4) . 7_575
B2 C1 B4 B3 36.8(3) 7_575 7_575
B2 C1 B4 B3 106.2(3) . 7_575
B3 C1 B4 B3 -143.0(4) 7_575 .
B2 C1 B4 B3 -106.2(3) 7_575 .
B2 C1 B4 B3 -36.7(3) . .
B3 C1 B4 I3 -108.5(2) . .
B3 C1 B4 I3 108.5(2) 7_575 .
B2 C1 B4 I3 145.3(2) 7_575 .
B2 C1 B4 I3 -145.3(2) . .
B5 B3 B4 C1 134.1(3) . .
B6 B3 B4 C1 96.4(3) . .
B2 B3 B4 C1 33.3(3) . .
I2 B3 B4 C1 -111.7(3) . .
C1 B3 B4 B5 -96.4(3) . 7_575
B5 B3 B4 B5 37.7(3) . 7_575
B6 B3 B4 B5 0.0(4) . 7_575
B2 B3 B4 B5 -63.1(4) . 7_575
I2 B3 B4 B5 151.9(3) . 7_575
C1 B3 B4 B5 -134.1(3) . .
B6 B3 B4 B5 -37.7(3) . .
B2 B3 B4 B5 -100.8(3) . .
I2 B3 B4 B5 114.2(3) . .
C1 B3 B4 B3 -32.8(4) . 7_575
B5 B3 B4 B3 101.3(4) . 7_575
B6 B3 B4 B3 63.6(4) . 7_575
B2 B3 B4 B3 0.5(5) . 7_575
I2 B3 B4 B3 -144.5(2) . 7_575
C1 B3 B4 I3 109.1(4) . .
B5 B3 B4 I3 -116.7(3) . .
B6 B3 B4 I3 -154.5(3) . .
B2 B3 B4 I3 142.5(3) . .
I2 B3 B4 I3 -2.6(4) . .
C1 B4 B5 B3 -39.4(2) . .
B5 B4 B5 B3 -138.3(2) 7_575 .
B3 B4 B5 B3 -100.9(4) 7_575 .
I3 B4 B5 B3 106.7(3) . .
C1 B4 B5 B5 98.9(2) . 7_575
B3 B4 B5 B5 37.42(18) 7_575 7_575
B3 B4 B5 B5 138.3(2) . 7_575
I3 B4 B5 B5 -115.0(3) . 7_575
C1 B4 B5 B6 -1.8(3) . .
B5 B4 B5 B6 -100.7(3) 7_575 .
B3 B4 B5 B6 -63.3(4) 7_575 .
B3 B4 B5 B6 37.6(3) . .
I3 B4 B5 B6 144.3(3) . .
C1 B4 B5 B8 61.7(3) . .
B5 B4 B5 B8 -37.2(3) 7_575 .
B3 B4 B5 B8 0.2(4) 7_575 .
B3 B4 B5 B8 101.1(3) . .
I3 B4 B5 B8 -152.2(3) . .
C1 B4 B5 I4 -149.2(2) . .
B5 B4 B5 I4 111.9(2) 7_575 .
B3 B4 B5 I4 149.4(3) 7_575 .
B3 B4 B5 I4 -109.8(3) . .
I3 B4 B5 I4 -3.1(4) . .
C1 B3 B5 B4 39.3(3) . .
B6 B3 B5 B4 138.0(3) . .
B2 B3 B5 B4 100.7(3) . .
I2 B3 B5 B4 -108.5(3) . .
C1 B3 B5 B5 2.2(3) . 7_575
B4 B3 B5 B5 -37.1(2) . 7_575
B6 B3 B5 B5 100.8(2) . 7_575
B2 B3 B5 B5 63.6(3) . 7_575
I2 B3 B5 B5 -145.6(2) . 7_575
C1 B3 B5 B6 -98.6(3) . .
B4 B3 B5 B6 -138.0(3) . .
B2 B3 B5 B6 -37.3(3) . .
I2 B3 B5 B6 113.6(3) . .
C1 B3 B5 B8 -61.4(4) . .
B4 B3 B5 B8 -100.7(3) . .
B6 B3 B5 B8 37.3(3) . .
B2 B3 B5 B8 0.0(4) . .
I2 B3 B5 B8 150.8(3) . .
C1 B3 B5 I4 150.1(3) . .
B4 B3 B5 I4 110.7(3) . .
B6 B3 B5 I4 -111.3(3) . .
B2 B3 B5 I4 -148.5(3) . .
I2 B3 B5 I4 2.3(4) . .
C1 B2 B6 B3 39.2(2) . .
B7 B2 B6 B3 137.8(3) . .
B2 B2 B6 B3 100.6(2) 7_575 .
I1 B2 B6 B3 -107.9(3) . .
C1 B2 B6 B7 -98.6(3) . .
B2 B2 B6 B7 -37.2(2) 7_575 .
B3 B2 B6 B7 -137.8(3) . .
I1 B2 B6 B7 114.3(3) . .
C1 B2 B6 B5 2.0(4) . .
B7 B2 B6 B5 100.6(3) . .
B2 B2 B6 B5 63.4(3) 7_575 .
B3 B2 B6 B5 -37.2(3) . .
I1 B2 B6 B5 -145.1(3) . .
C1 B2 B6 B8 -61.6(4) . .
B7 B2 B6 B8 37.1(3) . .
B2 B2 B6 B8 -0.2(3) 7_575 .
B3 B2 B6 B8 -100.7(3) . .
I1 B2 B6 B8 151.3(3) . .
C1 B2 B6 I5 150.2(2) . .
B7 B2 B6 I5 -111.2(3) . .
B2 B2 B6 I5 -148.42(19) 7_575 .
B3 B2 B6 I5 111.0(3) . .
I1 B2 B6 I5 3.1(4) . .
C1 B3 B6 B2 -39.4(3) . .
B5 B3 B6 B2 -138.1(3) . .
B4 B3 B6 B2 -100.7(3) . .
I2 B3 B6 B2 108.8(3) . .
C1 B3 B6 B7 -1.7(4) . .
B5 B3 B6 B7 -100.5(3) . .
B4 B3 B6 B7 -63.0(4) . .
B2 B3 B6 B7 37.6(3) . .
I2 B3 B6 B7 146.4(3) . .
C1 B3 B6 B5 98.8(3) . .
B4 B3 B6 B5 37.5(3) . .
B2 B3 B6 B5 138.1(3) . .
I2 B3 B6 B5 -113.1(3) . .
C1 B3 B6 B8 61.6(3) . .
B5 B3 B6 B8 -37.2(3) . .
B4 B3 B6 B8 0.3(4) . .
B2 B3 B6 B8 100.9(3) . .
I2 B3 B6 B8 -150.3(3) . .
C1 B3 B6 I5 -149.1(3) . .
B5 B3 B6 I5 112.1(3) . .
B4 B3 B6 I5 149.6(3) . .
B2 B3 B6 I5 -109.8(3) . .
I2 B3 B6 I5 -1.0(4) . .
B4 B5 B6 B2 -0.1(4) . .
B3 B5 B6 B2 37.6(3) . .
B5 B5 B6 B2 -63.2(3) 7_575 .
B8 B5 B6 B2 -100.8(3) . .
I4 B5 B6 B2 147.1(3) . .
B4 B5 B6 B3 -37.7(3) . .
B5 B5 B6 B3 -100.8(2) 7_575 .
B8 B5 B6 B3 -138.4(3) . .
I4 B5 B6 B3 109.5(3) . .
B4 B5 B6 B7 63.1(4) . .
B3 B5 B6 B7 100.8(3) . .
B5 B5 B6 B7 0.0(3) 7_575 .
B8 B5 B6 B7 -37.6(3) . .
I4 B5 B6 B7 -149.7(3) . .
B4 B5 B6 B8 100.7(3) . .
B3 B5 B6 B8 138.4(3) . .
B5 B5 B6 B8 37.6(2) 7_575 .
I4 B5 B6 B8 -112.1(3) . .
B4 B5 B6 I5 -147.5(3) . .
B3 B5 B6 I5 -109.8(3) . .
B5 B5 B6 I5 149.4(2) 7_575 .
B8 B5 B6 I5 111.8(3) . .
I4 B5 B6 I5 -0.3(5) . .
C1 B2 B7 B2 -39.7(3) . 7_575
B6 B2 B7 B2 -138.4(2) . 7_575
B3 B2 B7 B2 -100.7(2) . 7_575
I1 B2 B7 B2 107.3(2) . 7_575
C1 B2 B7 B6 98.7(3) . .
B2 B2 B7 B6 138.4(2) 7_575 .
B3 B2 B7 B6 37.7(3) . .
I1 B2 B7 B6 -114.3(3) . .
C1 B2 B7 B6 -2.5(4) . 7_575
B6 B2 B7 B6 -101.2(4) . 7_575
B2 B2 B7 B6 37.22(19) 7_575 7_575
B3 B2 B7 B6 -63.4(3) . 7_575
I1 B2 B7 B6 144.5(3) . 7_575
C1 B2 B7 B8 61.4(3) . .
B6 B2 B7 B8 -37.3(2) . .
B2 B2 B7 B8 101.1(2) 7_575 .
B3 B2 B7 B8 0.4(3) . .
I1 B2 B7 B8 -151.7(2) . .
C1 B2 B7 I6 -149.4(2) . .
B6 B2 B7 I6 111.9(2) . .
B2 B2 B7 I6 -109.7(3) 7_575 .
B3 B2 B7 I6 149.6(2) . .
I1 B2 B7 I6 -2.4(4) . .
B2 B6 B7 B2 37.4(3) . 7_575
B3 B6 B7 B2 -0.5(4) . 7_575
B5 B6 B7 B2 -63.4(4) . 7_575
B8 B6 B7 B2 -101.1(4) . 7_575
I5 B6 B7 B2 146.8(3) . 7_575
B3 B6 B7 B2 -37.9(3) . .
B5 B6 B7 B2 -100.8(3) . .
B8 B6 B7 B2 -138.5(3) . .
I5 B6 B7 B2 109.4(3) . .
B2 B6 B7 B6 100.8(4) . 7_575
B3 B6 B7 B6 63.0(5) . 7_575
B5 B6 B7 B6 0.0(5) . 7_575
B8 B6 B7 B6 -37.7(4) . 7_575
I5 B6 B7 B6 -149.8(2) . 7_575
B2 B6 B7 B8 138.5(3) . .
B3 B6 B7 B8 100.6(4) . .
B5 B6 B7 B8 37.7(3) . .
I5 B6 B7 B8 -112.1(4) . .
B2 B6 B7 I6 -108.8(4) . .
B3 B6 B7 I6 -146.6(3) . .
B5 B6 B7 I6 150.4(3) . .
B8 B6 B7 I6 112.7(4) . .
I5 B6 B7 I6 0.6(5) . .
B2 B7 B8 B6 101.0(3) 7_575 .
B2 B7 B8 B6 37.1(3) . .
B6 B7 B8 B6 138.1(4) 7_575 .
I6 B7 B8 B6 -110.9(2) . .
B2 B7 B8 B6 -37.1(3) 7_575 7_575
B2 B7 B8 B6 -101.0(3) . 7_575
B6 B7 B8 B6 -138.1(4) . 7_575
I6 B7 B8 B6 110.9(2) . 7_575
B2 B7 B8 B5 63.4(3) 7_575 .
B2 B7 B8 B5 -0.4(3) . .
B6 B7 B8 B5 -37.5(3) . .
B6 B7 B8 B5 100.6(3) 7_575 .
I6 B7 B8 B5 -148.5(2) . .
B2 B7 B8 B5 0.4(3) 7_575 7_575
B2 B7 B8 B5 -63.4(3) . 7_575
B6 B7 B8 B5 -100.6(3) . 7_575
B6 B7 B8 B5 37.5(3) 7_575 7_575
I6 B7 B8 B5 148.5(2) . 7_575
B2 B7 B8 I7 -148.09(19) 7_575 .
B2 B7 B8 I7 148.09(19) . .
B6 B7 B8 I7 110.9(2) . .
B6 B7 B8 I7 -110.9(2) 7_575 .
I6 B7 B8 I7 0.000(1) . .
B2 B6 B8 B7 -37.0(3) . .
B3 B6 B8 B7 -100.8(3) . .
B5 B6 B8 B7 -137.8(3) . .
I5 B6 B8 B7 110.4(3) . .
B2 B6 B8 B6 0.2(5) . 7_575
B3 B6 B8 B6 -63.5(5) . 7_575
B7 B6 B8 B6 37.3(4) . 7_575
B5 B6 B8 B6 -100.5(4) . 7_575
I5 B6 B8 B6 147.7(2) . 7_575
B2 B6 B8 B5 100.8(3) . .
B3 B6 B8 B5 37.0(3) . .
B7 B6 B8 B5 137.8(3) . .
I5 B6 B8 B5 -111.8(3) . .
B2 B6 B8 B5 63.4(4) . 7_575
B3 B6 B8 B5 -0.4(4) . 7_575
B7 B6 B8 B5 100.4(4) . 7_575
B5 B6 B8 B5 -37.4(3) . 7_575
I5 B6 B8 B5 -149.2(3) . 7_575
B2 B6 B8 I7 -148.2(3) . .
B3 B6 B8 I7 148.0(3) . .
B7 B6 B8 I7 -111.2(4) . .
B5 B6 B8 I7 111.0(4) . .
I5 B6 B8 I7 -0.8(5) . .
B4 B5 B8 B7 -63.5(3) . .
B3 B5 B8 B7 0.2(4) . .
B5 B5 B8 B7 -100.5(3) 7_575 .
B6 B5 B8 B7 37.5(2) . .
I4 B5 B8 B7 148.0(2) . .
B4 B5 B8 B6 -101.0(3) . .
B3 B5 B8 B6 -37.3(3) . .
B5 B5 B8 B6 -138.0(3) 7_575 .
I4 B5 B8 B6 110.5(3) . .
B4 B5 B8 B6 -0.4(4) . 7_575
B3 B5 B8 B6 63.3(4) . 7_575
B5 B5 B8 B6 -37.40(19) 7_575 7_575
B6 B5 B8 B6 100.6(4) . 7_575
I4 B5 B8 B6 -148.9(3) . 7_575
B4 B5 B8 B5 37.0(3) . 7_575
B3 B5 B8 B5 100.7(3) . 7_575
B6 B5 B8 B5 138.0(3) . 7_575
I4 B5 B8 B5 -111.5(2) . 7_575
B4 B5 B8 I7 148.0(3) . .
B3 B5 B8 I7 -148.3(3) . .
B5 B5 B8 I7 111.0(3) 7_575 .
B6 B5 B8 I7 -111.0(3) . .
I4 B5 B8 I7 -0.5(4) . .
C1 B4 I3 H1'C 178.8 . .
B5 B4 I3 H1'C -39.7 7_575 .
B5 B4 I3 H1'C 37.4 . .
B3 B4 I3 H1'C -112.3 7_575 .
B3 B4 I3 H1'C 110.0 . .
B4 B5 I4 H1'C -38.1 . .
B3 B5 I4 H1'C -109.6 . .
B5 B5 I4 H1'C 33.6 7_575 .
B6 B5 I4 H1'C 178.9 . .
B8 B5 I4 H1'C 106.5 . .
C1S C1S C2S C3S -0.2(7) 7_565 .
C1S C2S C3S C3S 0.2(7) . 7_565
C4S C4S C5S C6S 2.2(8) 7_575 .
C4S C5S C6S C6S -2.1(8) . 7_575
C9' N1' C1' C2' 169.7(9) . .
C5' N1' C1' C2' -66.3(12) . .
N1' C1' C2' C3' -168.7(11) . .
C1' C2' C3' C4' 175.1(12) . .
C9' N1' C5' C6' -82.0(11) . .
C1' N1' C5' C6' 152.6(9) . .
N1' C5' C6' C7' -177.8(10) . .
C5' C6' C7' C8' 172.6(10) . .
C1' N1' C9' C10' -91.3(11) . .
C5' N1' C9' C10' 143.6(9) . .
N1' C9' C10' C11' 125.5(13) . .
C9' C10' C11' C12' 167.7(12) . .
