#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105585.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_7105585
loop_
_publ_author_name
'Lorbach, Andreas'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Lewis-base adducts of 9,10-dihydro-9,10-diboraanthracene: ditopic
 hydroboration reagents and a B-N analogue of triptycene.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3592
_journal_page_last               3594
_journal_paper_doi               10.1039/c001803a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C20 H16 B2 N2, C4 H8 O'
_chemical_formula_sum            'C24 H24 B2 N2 O'
_chemical_formula_weight         378.07
_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                91.748(5)
_cell_angle_beta                 95.552(5)
_cell_angle_gamma                92.350(5)
_cell_formula_units_Z            4
_cell_length_a                   10.6419(7)
_cell_length_b                   13.8641(8)
_cell_length_c                   13.8898(9)
_cell_measurement_reflns_used    25837
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.5
_cell_volume                     2036.8(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34216
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0727
_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)+(0.1254P)²+0.4703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                5610
_reflns_number_total             7626
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c001803a.txt
_cod_data_source_block           wa975
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7105585
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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7126(3) 0.8218(2) 0.2910(2) 0.0428(6) Uani 1 1 d . . .
H1 H 0.695(3) 0.887(2) 0.247(2) 0.052(8) Uiso 1 1 d . . .
B2 B 0.7686(3) 0.6767(2) 0.4144(2) 0.0414(6) Uani 1 1 d . . .
H2 H 0.792(3) 0.622(2) 0.4760(19) 0.043(7) Uiso 1 1 d . . .
N1 N 0.76542(19) 0.85878(14) 0.40144(14) 0.0374(5) Uani 1 1 d . . .
N2 N 0.79295(19) 0.78537(14) 0.46412(14) 0.0377(5) Uani 1 1 d . . .
C3 C 0.8347(2) 0.80602(19) 0.55402(18) 0.0410(6) Uani 1 1 d . . .
H3 H 0.8507 0.7543 0.5962 0.049 Uiso 1 1 calc R . .
C4 C 0.8571(2) 0.90171(19) 0.59170(18) 0.0412(6) Uani 1 1 d . . .
C5 C 0.9059(3) 0.9245(2) 0.6878(2) 0.0522(7) Uani 1 1 d . . .
H5 H 0.9238 0.8748 0.7320 0.063 Uiso 1 1 calc R . .
C6 C 0.9271(3) 1.0198(3) 0.7165(2) 0.0607(8) Uani 1 1 d . . .
H6 H 0.9617 1.0356 0.7810 0.073 Uiso 1 1 calc R . .
C7 C 0.8989(3) 1.0944(2) 0.6532(2) 0.0601(8) Uani 1 1 d . . .
H7 H 0.9136 1.1598 0.6753 0.072 Uiso 1 1 calc R . .
C8 C 0.8503(3) 1.0738(2) 0.5594(2) 0.0547(7) Uani 1 1 d . . .
H8 H 0.8307 1.1243 0.5166 0.066 Uiso 1 1 calc R . .
C9 C 0.8299(2) 0.97659(19) 0.52750(18) 0.0420(6) Uani 1 1 d . . .
C10 C 0.7824(2) 0.94919(18) 0.43206(19) 0.0424(6) Uani 1 1 d . . .
H10 H 0.7618 0.9984 0.3879 0.051 Uiso 1 1 calc R . .
C11 C 0.8249(2) 0.75578(18) 0.26022(17) 0.0392(5) Uani 1 1 d . . .
C12 C 0.8551(2) 0.68163(18) 0.32525(18) 0.0396(5) Uani 1 1 d . . .
C13 C 0.9521(3) 0.62148(19) 0.30691(19) 0.0450(6) Uani 1 1 d . . .
H13 H 0.9738 0.5720 0.3506 0.054 Uiso 1 1 calc R . .
C14 C 1.0180(3) 0.6324(2) 0.2259(2) 0.0512(7) Uani 1 1 d . . .
H14 H 1.0840 0.5907 0.2145 0.061 Uiso 1 1 calc R . .
C15 C 0.9868(3) 0.7043(2) 0.1620(2) 0.0511(7) Uani 1 1 d . . .
H15 H 1.0309 0.7115 0.1062 0.061 Uiso 1 1 calc R . .
C16 C 0.8911(3) 0.76589(19) 0.17939(18) 0.0443(6) Uani 1 1 d . . .
H16 H 0.8708 0.8155 0.1355 0.053 Uiso 1 1 calc R . .
C21 C 0.5934(2) 0.75256(19) 0.30899(18) 0.0446(6) Uani 1 1 d . . .
C22 C 0.6222(3) 0.67631(18) 0.37233(18) 0.0426(6) Uani 1 1 d . . .
C23 C 0.5252(3) 0.6125(2) 0.3937(2) 0.0528(7) Uani 1 1 d . . .
H23 H 0.5433 0.5614 0.4361 0.063 Uiso 1 1 calc R . .
C24 C 0.4014(3) 0.6231(2) 0.3531(3) 0.0638(9) Uani 1 1 d . . .
H24 H 0.3362 0.5782 0.3669 0.077 Uiso 1 1 calc R . .
C25 C 0.3735(3) 0.6980(3) 0.2934(3) 0.0677(9) Uani 1 1 d . . .
H25 H 0.2886 0.7057 0.2676 0.081 Uiso 1 1 calc R . .
C26 C 0.4683(3) 0.7626(2) 0.2704(2) 0.0556(7) Uani 1 1 d . . .
H26 H 0.4483 0.8138 0.2284 0.067 Uiso 1 1 calc R . .
B1A B 0.6586(3) 0.79444(19) 0.8657(2) 0.0378(6) Uani 1 1 d . . .
H1A H 0.657(2) 0.8380(18) 0.9409(18) 0.033(6) Uiso 1 1 d . . .
B2A B 0.6305(3) 0.6630(2) 0.71413(19) 0.0379(6) Uani 1 1 d . . .
H2A H 0.606(2) 0.6035(18) 0.6587(18) 0.035(6) Uiso 1 1 d . . .
N1A N 0.55784(19) 0.70356(14) 0.87896(13) 0.0352(4) Uani 1 1 d . . .
N2A N 0.54499(19) 0.63707(13) 0.80303(13) 0.0343(4) Uani 1 1 d . . .
C3A C 0.4706(2) 0.55962(17) 0.80613(17) 0.0373(5) Uani 1 1 d . . .
H3A H 0.4651 0.5137 0.7535 0.045 Uiso 1 1 calc R . .
C4A C 0.3980(2) 0.54143(17) 0.88487(17) 0.0368(5) Uani 1 1 d . . .
C5A C 0.3164(3) 0.4590(2) 0.8874(2) 0.0469(6) Uani 1 1 d . . .
H5A H 0.3074 0.4124 0.8354 0.056 Uiso 1 1 calc R . .
C6A C 0.2502(3) 0.4475(2) 0.9668(2) 0.0527(7) Uani 1 1 d . . .
H6A H 0.1954 0.3920 0.9698 0.063 Uiso 1 1 calc R . .
C7A C 0.2622(3) 0.5163(2) 1.0430(2) 0.0537(7) Uani 1 1 d . . .
H7A H 0.2153 0.5066 1.0970 0.064 Uiso 1 1 calc R . .
C8A C 0.3403(3) 0.5975(2) 1.0418(2) 0.0478(6) Uani 1 1 d . . .
H8A H 0.3475 0.6438 1.0941 0.057 Uiso 1 1 calc R . .
C9A C 0.4095(2) 0.61050(17) 0.96116(17) 0.0370(5) Uani 1 1 d . . .
C10A C 0.4940(2) 0.69105(18) 0.95404(17) 0.0378(5) Uani 1 1 d . . .
H10A H 0.5047 0.7380 1.0058 0.045 Uiso 1 1 calc R . .
C11A C 0.6031(2) 0.83802(16) 0.76526(17) 0.0356(5) Uani 1 1 d . . .
C12A C 0.5875(2) 0.77037(16) 0.68662(16) 0.0351(5) Uani 1 1 d . . .
C13A C 0.5389(2) 0.79886(18) 0.59584(18) 0.0393(5) Uani 1 1 d . . .
H13A H 0.5263 0.7528 0.5434 0.047 Uiso 1 1 calc R . .
C14A C 0.5083(2) 0.89489(19) 0.58128(19) 0.0440(6) Uani 1 1 d . . .
H14A H 0.4765 0.9141 0.5188 0.053 Uiso 1 1 calc R . .
C15A C 0.5244(3) 0.96160(19) 0.6576(2) 0.0460(6) Uani 1 1 d . . .
H15A H 0.5046 1.0269 0.6475 0.055 Uiso 1 1 calc R . .
C16A C 0.5697(2) 0.93351(18) 0.74951(19) 0.0418(6) Uani 1 1 d . . .
H16A H 0.5782 0.9795 0.8021 0.050 Uiso 1 1 calc R . .
C21A C 0.7855(2) 0.73814(17) 0.84803(17) 0.0375(5) Uani 1 1 d . . .
C22A C 0.7698(2) 0.67040(17) 0.76939(17) 0.0377(5) Uani 1 1 d . . .
C23A C 0.8717(2) 0.61538(18) 0.74955(19) 0.0434(6) Uani 1 1 d . . .
H23A H 0.8616 0.5691 0.6972 0.052 Uiso 1 1 calc R . .
C24A C 0.9867(3) 0.6270(2) 0.8045(2) 0.0523(7) Uani 1 1 d . . .
H24A H 1.0550 0.5888 0.7899 0.063 Uiso 1 1 calc R . .
C25A C 1.0027(3) 0.6944(2) 0.8809(2) 0.0544(7) Uani 1 1 d . . .
H25A H 1.0820 0.7028 0.9185 0.065 Uiso 1 1 calc R . .
C26A C 0.9019(3) 0.7499(2) 0.90246(19) 0.0453(6) Uani 1 1 d . . .
H26A H 0.9130 0.7961 0.9548 0.054 Uiso 1 1 calc R . .
O31 O 0.1239(3) 0.7592(2) 0.6024(3) 0.1058(10) Uani 1 1 d . . .
C32 C 0.2409(5) 0.7236(5) 0.6821(4) 0.141(3) Uani 1 1 d . A .
H32A H 0.3171 0.7675 0.6861 0.169 Uiso 1 1 calc R . .
H32B H 0.2134 0.7148 0.7475 0.169 Uiso 1 1 calc R . .
C33 C 0.2585(4) 0.6309(4) 0.6310(3) 0.0916(13) Uani 1 1 d . . .
H33A H 0.3461 0.6292 0.6128 0.110 Uiso 1 1 calc R A .
H33B H 0.2449 0.5769 0.6743 0.110 Uiso 1 1 calc R . .
C34 C 0.1694(10) 0.6194(8) 0.5441(6) 0.212(5) Uani 1 1 d . A .
H34A H 0.2058 0.5800 0.4939 0.254 Uiso 0.52(2) 1 calc PR A 1
H34B H 0.0898 0.5864 0.5595 0.254 Uiso 0.52(2) 1 calc PR A 1
H34C H 0.2120 0.6328 0.4853 0.254 Uiso 0.48(2) 1 calc PR A 2
H34D H 0.1305 0.5531 0.5377 0.254 Uiso 0.48(2) 1 calc PR A 2
C35 C 0.1492(15) 0.6980(10) 0.5156(11) 0.120(5) Uiso 0.52(2) 1 d P A 1
H35A H 0.0750 0.6954 0.4665 0.143 Uiso 0.52(2) 1 calc PR A 1
H35B H 0.2232 0.7251 0.4858 0.143 Uiso 0.52(2) 1 calc PR A 1
C35' C 0.0919(14) 0.6771(9) 0.5560(10) 0.098(5) Uiso 0.48(2) 1 d P A 2
H35C H 0.0256 0.6447 0.5904 0.117 Uiso 0.48(2) 1 calc PR A 2
H35D H 0.0519 0.6924 0.4912 0.117 Uiso 0.48(2) 1 calc PR A 2
O31A O 0.3585(4) 0.8741(3) 1.0318(3) 0.0640(14) Uiso 0.608(9) 1 d P B 1
O31" O 0.2995(9) 0.8293(7) 0.9963(7) 0.098(3) Uiso 0.392(9) 1 d P B 2
C32A C 0.2433(4) 0.8738(3) 1.0686(3) 0.0771(10) Uani 1 1 d . . .
H32C H 0.2555 0.8862 1.1395 0.093 Uiso 0.608(9) 1 calc PR B 1
H32D H 0.1992 0.8098 1.0558 0.093 Uiso 0.608(9) 1 calc PR B 1
H32E H 0.3078 0.9031 1.1182 0.093 Uiso 0.392(9) 1 calc PR B 2
H32F H 0.1893 0.8268 1.1000 0.093 Uiso 0.392(9) 1 calc PR B 2
C33A C 0.1678(4) 0.9475(3) 1.0238(3) 0.0786(10) Uani 1 1 d . B .
H33C H 0.1830 1.0099 1.0605 0.094 Uiso 1 1 calc R . .
H33D H 0.0767 0.9287 1.0202 0.094 Uiso 1 1 calc R . .
C34A C 0.2101(6) 0.9542(4) 0.9261(4) 0.1118(17) Uani 1 1 d . . .
H34E H 0.2017 1.0201 0.9013 0.134 Uiso 0.608(9) 1 calc PR B 1
H34F H 0.1630 0.9070 0.8797 0.134 Uiso 0.608(9) 1 calc PR B 1
H34G H 0.2505 1.0188 0.9185 0.134 Uiso 0.392(9) 1 calc PR B 2
H34H H 0.1368 0.9449 0.8766 0.134 Uiso 0.392(9) 1 calc PR B 2
C35A C 0.3486(6) 0.9294(5) 0.9465(5) 0.0756(19) Uiso 0.608(9) 1 d P B 1
H35E H 0.3758 0.8916 0.8913 0.091 Uiso 0.608(9) 1 calc PR B 1
H35F H 0.4029 0.9892 0.9566 0.091 Uiso 0.608(9) 1 calc PR B 1
C35" C 0.3014(16) 0.8785(13) 0.9134(12) 0.118(5) Uiso 0.392(9) 1 d P B 2
H35G H 0.2743 0.8361 0.8559 0.142 Uiso 0.392(9) 1 calc PR B 2
H35H H 0.3868 0.9072 0.9069 0.142 Uiso 0.392(9) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 B1 C11 108.7(2) . . ?
C21 B1 N1 102.3(2) . . ?
C11 B1 N1 102.2(2) . . ?
C21 B1 H1 117.9(15) . . ?
C11 B1 H1 115.8(15) . . ?
N1 B1 H1 107.8(15) . . ?
C22 B2 C12 108.9(2) . . ?
C22 B2 N2 102.6(2) . . ?
C12 B2 N2 101.91(19) . . ?
C22 B2 H2 115.4(13) . . ?
C12 B2 H2 119.3(13) . . ?
N2 B2 H2 106.5(14) . . ?
C10 N1 N2 120.1(2) . . ?
C10 N1 B1 125.5(2) . . ?
N2 N1 B1 114.45(19) . . ?
C3 N2 N1 120.0(2) . . ?
C3 N2 B2 126.0(2) . . ?
N1 N2 B2 114.06(18) . . ?
N2 C3 C4 123.1(2) . . ?
N2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C9 119.7(3) . . ?
C5 C4 C3 123.4(3) . . ?
C9 C4 C3 116.9(2) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 122.6(3) . . ?
C8 C9 C4 120.3(2) . . ?
C10 C9 C4 117.0(2) . . ?
N1 C10 C9 122.9(2) . . ?
N1 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C16 C11 C12 119.6(2) . . ?
C16 C11 B1 126.7(2) . . ?
C12 C11 B1 113.7(2) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 B2 127.1(2) . . ?
C11 C12 B2 114.2(2) . . ?
C12 C13 C14 121.3(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.7(2) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C26 C21 C22 119.5(3) . . ?
C26 C21 B1 126.2(3) . . ?
C22 C21 B1 114.3(2) . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 B2 127.2(3) . . ?
C21 C22 B2 113.8(2) . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C11A B1A C21A 108.80(19) . . ?
C11A B1A N1A 102.67(19) . . ?
C21A B1A N1A 101.42(18) . . ?
C11A B1A H1A 121.5(12) . . ?
C21A B1A H1A 117.6(12) . . ?
N1A B1A H1A 101.0(12) . . ?
C22A B2A C12A 109.2(2) . . ?
C22A B2A N2A 101.35(18) . . ?
C12A B2A N2A 102.60(18) . . ?
C22A B2A H2A 118.9(13) . . ?
C12A B2A H2A 117.3(13) . . ?
N2A B2A H2A 104.6(13) . . ?
C10A N1A N2A 120.2(2) . . ?
C10A N1A B1A 125.6(2) . . ?
N2A N1A B1A 114.12(17) . . ?
C3A N2A N1A 120.11(19) . . ?
C3A N2A B2A 125.35(19) . . ?
N1A N2A B2A 114.52(18) . . ?
N2A C3A C4A 122.8(2) . . ?
N2A C3A H3A 118.6 . . ?
C4A C3A H3A 118.6 . . ?
C9A C4A C5A 120.4(2) . . ?
C9A C4A C3A 116.8(2) . . ?
C5A C4A C3A 122.8(2) . . ?
C6A C5A C4A 118.7(3) . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A H5A 120.7 . . ?
C5A C6A C7A 120.8(3) . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A H6A 119.6 . . ?
C8A C7A C6A 121.6(2) . . ?
C8A C7A H7A 119.2 . . ?
C6A C7A H7A 119.2 . . ?
C7A C8A C9A 118.4(3) . . ?
C7A C8A H8A 120.8 . . ?
C9A C8A H8A 120.8 . . ?
C4A C9A C8A 120.1(2) . . ?
C4A C9A C10A 117.3(2) . . ?
C8A C9A C10A 122.6(2) . . ?
N1A C10A C9A 122.7(2) . . ?
N1A C10A H10A 118.6 . . ?
C9A C10A H10A 118.6 . . ?
C16A C11A C12A 118.8(2) . . ?
C16A C11A B1A 127.0(2) . . ?
C12A C11A B1A 114.3(2) . . ?
C13A C12A C11A 119.9(2) . . ?
C13A C12A B2A 126.2(2) . . ?
C11A C12A B2A 113.9(2) . . ?
C12A C13A C14A 120.5(2) . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C15A C14A C13A 120.0(2) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.2(2) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 120.7(2) . . ?
C15A C16A H16A 119.6 . . ?
C11A C16A H16A 119.6 . . ?
C26A C21A C22A 119.6(2) . . ?
C26A C21A B1A 126.5(2) . . ?
C22A C21A B1A 113.9(2) . . ?
C23A C22A C21A 118.9(2) . . ?
C23A C22A B2A 126.8(2) . . ?
C21A C22A B2A 114.3(2) . . ?
C24A C23A C22A 121.2(3) . . ?
C24A C23A H23A 119.4 . . ?
C22A C23A H23A 119.4 . . ?
C23A C24A C25A 120.0(3) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C26A 119.8(3) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A C25A 120.6(3) . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C35' O31 C35 37.0(6) . . ?
C35' O31 C32 100.0(6) . . ?
C35 O31 C32 99.2(6) . . ?
C33 C32 O31 95.7(4) . . ?
C33 C32 H32A 112.6 . . ?
O31 C32 H32A 112.6 . . ?
C33 C32 H32B 112.6 . . ?
O31 C32 H32B 112.6 . . ?
H32A C32 H32B 110.1 . . ?
C34 C33 C32 110.1(6) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C35' C34 C35 45.0(7) . . ?
C35' C34 C33 104.3(10) . . ?
C35 C34 C33 107.6(11) . . ?
C35' C34 H34A 143.2 . . ?
C35 C34 H34A 110.2 . . ?
C33 C34 H34A 110.2 . . ?
C35' C34 H34B 69.8 . . ?
C35 C34 H34B 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C35' C34 H34C 110.9 . . ?
C35 C34 H34C 68.1 . . ?
C33 C34 H34C 110.9 . . ?
H34A C34 H34C 44.3 . . ?
H34B C34 H34C 137.0 . . ?
C35' C34 H34D 110.9 . . ?
C35 C34 H34D 139.2 . . ?
C33 C34 H34D 110.9 . . ?
H34A C34 H34D 68.3 . . ?
H34B C34 H34D 43.0 . . ?
H34C C34 H34D 108.9 . . ?
C34 C35 O31 106.5(13) . . ?
C34 C35 H35A 110.4 . . ?
O31 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
O31 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C34 C35' O31 120.4(12) . . ?
C34 C35' H35C 107.2 . . ?
O31 C35' H35C 107.2 . . ?
C34 C35' H35D 107.2 . . ?
O31 C35' H35D 107.2 . . ?
H35C C35' H35D 106.9 . . ?
C32A O31A C35A 107.4(4) . . ?
C35" O31" C32A 115.6(9) . . ?
O31" C32A O31A 40.9(4) . . ?
O31" C32A C33A 106.4(5) . . ?
O31A C32A C33A 109.6(4) . . ?
O31" C32A H32C 140.4 . . ?
O31A C32A H32C 109.8 . . ?
C33A C32A H32C 109.8 . . ?
O31" C32A H32D 73.2 . . ?
O31A C32A H32D 109.8 . . ?
C33A C32A H32D 109.8 . . ?
H32C C32A H32D 108.2 . . ?
O31" C32A H32E 110.5 . . ?
O31A C32A H32E 71.5 . . ?
C33A C32A H32E 110.5 . . ?
H32C C32A H32E 40.9 . . ?
H32D C32A H32E 136.3 . . ?
O31" C32A H32F 110.5 . . ?
O31A C32A H32F 136.6 . . ?
C33A C32A H32F 110.5 . . ?
H32C C32A H32F 71.1 . . ?
H32D C32A H32F 39.6 . . ?
H32E C32A H32F 108.6 . . ?
C32A C33A C34A 104.3(4) . . ?
C32A C33A H33C 110.9 . . ?
C34A C33A H33C 110.9 . . ?
C32A C33A H33D 110.9 . . ?
C34A C33A H33D 110.9 . . ?
H33C C33A H33D 108.9 . . ?
C33A C34A C35" 108.4(7) . . ?
C33A C34A C35A 100.5(4) . . ?
C35" C34A C35A 36.0(7) . . ?
C33A C34A H34E 111.7 . . ?
C35" C34A H34E 133.1 . . ?
C35A C34A H34E 111.7 . . ?
C33A C34A H34F 111.7 . . ?
C35" C34A H34F 76.3 . . ?
C35A C34A H34F 111.7 . . ?
H34E C34A H34F 109.4 . . ?
C33A C34A H34G 110.0 . . ?
C35" C34A H34G 110.0 . . ?
C35A C34A H34G 80.8 . . ?
H34E C34A H34G 32.3 . . ?
H34F C34A H34G 132.9 . . ?
C33A C34A H34H 110.0 . . ?
C35" C34A H34H 110.0 . . ?
C35A C34A H34H 141.8 . . ?
H34E C34A H34H 78.1 . . ?
H34F C34A H34H 35.6 . . ?
H34G C34A H34H 108.4 . . ?
O31A C35A C34A 107.3(5) . . ?
O31A C35A H35E 110.2 . . ?
C34A C35A H35E 110.2 . . ?
O31A C35A H35F 110.2 . . ?
C34A C35A H35F 110.2 . . ?
H35E C35A H35F 108.5 . . ?
O31" C35" C34A 102.8(11) . . ?
O31" C35" H35G 111.2 . . ?
C34A C35" H35G 111.2 . . ?
O31" C35" H35H 111.2 . . ?
C34A C35" H35H 111.2 . . ?
H35G C35" H35H 109.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C21 1.602(4) . ?
B1 C11 1.617(4) . ?
B1 N1 1.641(3) . ?
B1 H1 1.12(3) . ?
B2 C22 1.609(4) . ?
B2 C12 1.614(4) . ?
B2 N2 1.639(3) . ?
B2 H2 1.17(3) . ?
N1 C10 1.311(3) . ?
N1 N2 1.382(3) . ?
N2 C3 1.303(3) . ?
C3 C4 1.414(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(4) . ?
C4 C9 1.410(4) . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.390(4) . ?
C11 C12 1.415(3) . ?
C12 C13 1.391(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.400(4) . ?
C21 C22 1.420(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B1A C11A 1.607(4) . ?
B1A C21A 1.623(4) . ?
B1A N1A 1.647(3) . ?
B1A H1A 1.19(2) . ?
B2A C22A 1.600(4) . ?
B2A C12A 1.621(3) . ?
B2A N2A 1.643(3) . ?
B2A H2A 1.12(3) . ?
N1A C10A 1.311(3) . ?
N1A N2A 1.372(3) . ?
N2A C3A 1.312(3) . ?
C3A C4A 1.422(3) . ?
C3A H3A 0.9500 . ?
C4A C9A 1.399(4) . ?
C4A C5A 1.410(4) . ?
C5A C6A 1.375(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.396(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.373(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.412(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.416(3) . ?
C10A H10A 0.9500 . ?
C11A C16A 1.403(3) . ?
C11A C12A 1.411(3) . ?
C12A C13A 1.391(3) . ?
C13A C14A 1.400(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.378(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.393(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.388(4) . ?
C21A C22A 1.411(3) . ?
C22A C23A 1.395(4) . ?
C23A C24A 1.379(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.386(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.396(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O31 C35' 1.307(12) . ?
O31 C35 1.505(14) . ?
O31 C32 1.684(8) . ?
C32 C33 1.477(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.461(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35' 1.192(13) . ?
C34 C35 1.192(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
O31A C32A 1.373(5) . ?
O31A C35A 1.428(7) . ?
O31" C35" 1.357(16) . ?
O31" C32A 1.362(9) . ?
C32A C33A 1.444(5) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A H32E 0.9900 . ?
C32A H32F 0.9900 . ?
C33A C34A 1.475(6) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35" 1.477(16) . ?
C34A C35A 1.529(9) . ?
C34A H34E 0.9900 . ?
C34A H34F 0.9900 . ?
C34A H34G 0.9900 . ?
C34A H34H 0.9900 . ?
C35A H35E 0.9900 . ?
C35A H35F 0.9900 . ?
C35" H35G 0.9900 . ?
C35" H35H 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 B1 N1 C10 -124.4(3) . . . . ?
C11 B1 N1 C10 123.1(2) . . . . ?
C21 B1 N1 N2 55.8(2) . . . . ?
C11 B1 N1 N2 -56.8(3) . . . . ?
C10 N1 N2 C3 0.7(3) . . . . ?
B1 N1 N2 C3 -179.4(2) . . . . ?
C10 N1 N2 B2 -179.2(2) . . . . ?
B1 N1 N2 B2 0.7(3) . . . . ?
C22 B2 N2 C3 123.6(2) . . . . ?
C12 B2 N2 C3 -123.7(2) . . . . ?
C22 B2 N2 N1 -56.6(2) . . . . ?
C12 B2 N2 N1 56.1(2) . . . . ?
N1 N2 C3 C4 -1.7(4) . . . . ?
B2 N2 C3 C4 178.1(2) . . . . ?
N2 C3 C4 C5 -177.9(2) . . . . ?
N2 C3 C4 C9 1.2(4) . . . . ?
C9 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C5 C6 178.4(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 -178.9(3) . . . . ?
C7 C8 C9 C4 1.1(4) . . . . ?
C5 C4 C9 C8 -0.5(4) . . . . ?
C3 C4 C9 C8 -179.7(2) . . . . ?
C5 C4 C9 C10 179.4(2) . . . . ?
C3 C4 C9 C10 0.3(3) . . . . ?
N2 N1 C10 C9 0.8(4) . . . . ?
B1 N1 C10 C9 -179.0(2) . . . . ?
C8 C9 C10 N1 178.7(3) . . . . ?
C4 C9 C10 N1 -1.3(4) . . . . ?
C21 B1 C11 C16 127.7(3) . . . . ?
N1 B1 C11 C16 -124.6(3) . . . . ?
C21 B1 C11 C12 -52.6(3) . . . . ?
N1 B1 C11 C12 55.0(3) . . . . ?
C16 C11 C12 C13 0.9(4) . . . . ?
B1 C11 C12 C13 -178.8(2) . . . . ?
C16 C11 C12 B2 -178.6(2) . . . . ?
B1 C11 C12 B2 1.7(3) . . . . ?
C22 B2 C12 C13 -129.1(3) . . . . ?
N2 B2 C12 C13 123.0(3) . . . . ?
C22 B2 C12 C11 50.3(3) . . . . ?
N2 B2 C12 C11 -57.5(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
B2 C12 C13 C14 178.7(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
B1 C11 C16 C15 179.4(3) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
C11 B1 C21 C26 -130.5(3) . . . . ?
N1 B1 C21 C26 121.9(3) . . . . ?
C11 B1 C21 C22 51.1(3) . . . . ?
N1 B1 C21 C22 -56.6(3) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
B1 C21 C22 C23 179.3(2) . . . . ?
C26 C21 C22 B2 -177.5(2) . . . . ?
B1 C21 C22 B2 1.0(3) . . . . ?
C12 B2 C22 C23 129.9(3) . . . . ?
N2 B2 C22 C23 -122.6(3) . . . . ?
C12 B2 C22 C21 -52.0(3) . . . . ?
N2 B2 C22 C21 55.5(3) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
B2 C22 C23 C24 178.3(3) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C26 1.8(5) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
B1 C21 C26 C25 -178.9(3) . . . . ?
C11A B1A N1A C10A -124.0(2) . . . . ?
C21A B1A N1A C10A 123.5(2) . . . . ?
C11A B1A N1A N2A 56.8(2) . . . . ?
C21A B1A N1A N2A -55.7(2) . . . . ?
C10A N1A N2A C3A -1.4(3) . . . . ?
B1A N1A N2A C3A 177.8(2) . . . . ?
C10A N1A N2A B2A 179.7(2) . . . . ?
B1A N1A N2A B2A -1.1(3) . . . . ?
C22A B2A N2A C3A -121.0(2) . . . . ?
C12A B2A N2A C3A 126.1(2) . . . . ?
C22A B2A N2A N1A 57.8(2) . . . . ?
C12A B2A N2A N1A -55.0(2) . . . . ?
N1A N2A C3A C4A 1.7(3) . . . . ?
B2A N2A C3A C4A -179.5(2) . . . . ?
N2A C3A C4A C9A -0.4(3) . . . . ?
N2A C3A C4A C5A 178.9(2) . . . . ?
C9A C4A C5A C6A -0.9(4) . . . . ?
C3A C4A C5A C6A 179.9(2) . . . . ?
C4A C5A C6A C7A 0.6(4) . . . . ?
C5A C6A C7A C8A -0.1(4) . . . . ?
C6A C7A C8A C9A -0.2(4) . . . . ?
C5A C4A C9A C8A 0.7(4) . . . . ?
C3A C4A C9A C8A 179.9(2) . . . . ?
C5A C4A C9A C10A 179.5(2) . . . . ?
C3A C4A C9A C10A -1.2(3) . . . . ?
C7A C8A C9A C4A -0.1(4) . . . . ?
C7A C8A C9A C10A -178.9(2) . . . . ?
N2A N1A C10A C9A -0.3(3) . . . . ?
B1A N1A C10A C9A -179.4(2) . . . . ?
C4A C9A C10A N1A 1.5(3) . . . . ?
C8A C9A C10A N1A -179.6(2) . . . . ?
C21A B1A C11A C16A -128.8(2) . . . . ?
N1A B1A C11A C16A 124.3(2) . . . . ?
C21A B1A C11A C12A 51.4(3) . . . . ?
N1A B1A C11A C12A -55.5(2) . . . . ?
C16A C11A C12A C13A -0.6(3) . . . . ?
B1A C11A C12A C13A 179.3(2) . . . . ?
C16A C11A C12A B2A 179.5(2) . . . . ?
B1A C11A C12A B2A -0.6(3) . . . . ?
C22A B2A C12A C13A 129.2(2) . . . . ?
N2A B2A C12A C13A -123.9(2) . . . . ?
C22A B2A C12A C11A -50.9(3) . . . . ?
N2A B2A C12A C11A 56.0(3) . . . . ?
C11A C12A C13A C14A 1.7(4) . . . . ?
B2A C12A C13A C14A -178.4(2) . . . . ?
C12A C13A C14A C15A -1.1(4) . . . . ?
C13A C14A C15A C16A -0.7(4) . . . . ?
C14A C15A C16A C11A 1.9(4) . . . . ?
C12A C11A C16A C15A -1.2(4) . . . . ?
B1A C11A C16A C15A 178.9(2) . . . . ?
C11A B1A C21A C26A 129.7(2) . . . . ?
N1A B1A C21A C26A -122.5(2) . . . . ?
C11A B1A C21A C22A -51.3(3) . . . . ?
N1A B1A C21A C22A 56.5(2) . . . . ?
C26A C21A C22A C23A 1.3(3) . . . . ?
B1A C21A C22A C23A -177.84(19) . . . . ?
C26A C21A C22A B2A 179.0(2) . . . . ?
B1A C21A C22A B2A -0.1(3) . . . . ?
C12A B2A C22A C23A -131.4(2) . . . . ?
N2A B2A C22A C23A 120.8(2) . . . . ?
C12A B2A C22A C21A 51.1(2) . . . . ?
N2A B2A C22A C21A -56.7(2) . . . . ?
C21A C22A C23A C24A -0.8(3) . . . . ?
B2A C22A C23A C24A -178.2(2) . . . . ?
C22A C23A C24A C25A -0.1(4) . . . . ?
C23A C24A C25A C26A 0.4(4) . . . . ?
C22A C21A C26A C25A -0.9(4) . . . . ?
B1A C21A C26A C25A 178.1(2) . . . . ?
C24A C25A C26A C21A 0.1(4) . . . . ?
C35' O31 C32 C33 15.8(8) . . . . ?
C35 O31 C32 C33 -21.7(8) . . . . ?
O31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 C35' -16.5(13) . . . . ?
C32 C33 C34 C35 30.2(13) . . . . ?
C35' C34 C35 O31 46.0(11) . . . . ?
C33 C34 C35 O31 -46.8(14) . . . . ?
C35' O31 C35 C34 -50.4(13) . . . . ?
C32 O31 C35 C34 43.9(13) . . . . ?
C35 C34 C35' O31 -67.2(15) . . . . ?
C33 C34 C35' O31 33.5(17) . . . . ?
C35 O31 C35' C34 59.1(14) . . . . ?
C32 O31 C35' C34 -33.1(15) . . . . ?
C35" O31" C32A O31A -83.6(11) . . . . ?
C35" O31" C32A C33A 17.5(12) . . . . ?
C35A O31A C32A O31" 78.1(7) . . . . ?
C35A O31A C32A C33A -14.6(6) . . . . ?
O31" C32A C33A C34A -12.5(6) . . . . ?
O31A C32A C33A C34A 30.5(5) . . . . ?
C32A C33A C34A C35" 4.7(10) . . . . ?
C32A C33A C34A C35A -31.7(5) . . . . ?
C32A O31A C35A C34A -6.6(7) . . . . ?
C33A C34A C35A O31A 24.0(6) . . . . ?
C35" C34A C35A O31A -82.7(12) . . . . ?
C32A O31" C35" C34A -13.9(15) . . . . ?
C33A C34A C35" O31" 4.8(14) . . . . ?
C35A C34A C35" O31" 87.4(14) . . . . ?
