#------------------------------------------------------------------------------
#$Date: 2015-09-22 11:00:14 +0300 (Tue, 22 Sep 2015) $
#$Revision: 158220 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117804.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_7117804
loop_
_publ_author_name
'Holger Braunschweig'
'Ivo Krummenacher'
'Lisa Mailander'
'Florian Rauch'
_publ_section_title
;
 O,N,B-Containing eight-membered heterocycles by ring expansion of boroles
 with nitrones
;
_journal_name_full               Chem.Commun.
_journal_page_first              14513
_journal_paper_doi               10.1039/C5cc05368D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C50 H42 B N O'
_chemical_formula_sum            'C50 H42 B N O'
_chemical_formula_weight         683.65
_chemical_name_systematic
(4Z,6E)-8-mesityl-2,3,4,5,6,7-hexaphenyl-3,8-dihydro-1,2,8-oxazaborocine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.700(8)
_cell_angle_beta                 92.293(15)
_cell_angle_gamma                94.425(19)
_cell_formula_units_Z            4
_cell_length_a                   12.592(5)
_cell_length_b                   15.365(6)
_cell_length_c                   20.175(3)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.22
_cell_volume                     3774(2)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            109369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         15432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+1.4729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                10989
_reflns_number_total             15432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05368d2.cif
_cod_data_source_block           6
_cod_database_code               7117804
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.73475(11) 0.70727(9) 0.79112(7) 0.0148(3) Uani 1 1 d . . . . .
O1 O 0.67606(9) 0.64836(8) 0.82836(6) 0.0167(3) Uani 1 1 d . . . . .
B1 B 0.60025(16) 0.69196(13) 0.86593(9) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.84328(13) 0.72997(11) 0.82433(8) 0.0154(4) Uani 1 1 d . . . . .
H1 H 0.8795 0.6732 0.8179 0.018 Uiso 1 1 calc R U . . .
C2 C 0.84589(13) 0.77339(11) 0.90172(8) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.77991(13) 0.83262(11) 0.93522(8) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.68001(13) 0.85910(11) 0.90488(8) 0.0144(3) Uani 1 1 d . . . . .
C5 C 0.59825(13) 0.79734(11) 0.87584(8) 0.0160(4) Uani 1 1 d . . . . .
C71 C 0.50321(13) 0.81983(11) 0.83821(8) 0.0162(4) Uani 1 1 d . . . . .
C66 C 0.58272(14) 1.00133(12) 0.93108(9) 0.0195(4) Uani 1 1 d . . . . .
H66 H 0.5181 0.9664 0.9337 0.023 Uiso 1 1 calc R U . . .
C65 C 0.58415(15) 1.09425(13) 0.94307(10) 0.0277(4) Uani 1 1 d . . . . .
H65 H 0.5205 1.1223 0.9545 0.033 Uiso 1 1 calc R U . . .
C11 C 0.73678(13) 0.65168(11) 0.72183(8) 0.0154(4) Uani 1 1 d . . . . .
C12 C 0.78286(14) 0.57045(12) 0.70722(9) 0.0191(4) Uani 1 1 d . . . . .
H12 H 0.8127 0.5480 0.7432 0.023 Uiso 1 1 calc R U . . .
C14 C 0.73944(15) 0.55449(12) 0.58749(9) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.7414 0.5216 0.5414 0.028 Uiso 1 1 calc R U . . .
C15 C 0.69133(15) 0.63413(13) 0.60239(9) 0.0249(4) Uani 1 1 d . . . . .
H15 H 0.6594 0.6556 0.5666 0.030 Uiso 1 1 calc R U . . .
C16 C 0.68969(14) 0.68278(12) 0.66969(9) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.6563 0.7374 0.6800 0.026 Uiso 1 1 calc R U . . .
C72 C 0.39879(14) 0.79745(12) 0.85299(9) 0.0213(4) Uani 1 1 d . . . . .
H72 H 0.3864 0.7723 0.8910 0.026 Uiso 1 1 calc R U . . .
C21 C 0.50830(13) 0.62809(11) 0.88555(8) 0.0159(4) Uani 1 1 d . . . . .
C22 C 0.48844(14) 0.62387(11) 0.95251(8) 0.0175(4) Uani 1 1 d . . . . .
C23 C 0.40012(14) 0.57048(12) 0.96504(9) 0.0205(4) Uani 1 1 d . . . . .
H23 H 0.3884 0.5675 1.0107 0.025 Uiso 1 1 calc R U . . .
C24 C 0.32917(14) 0.52174(12) 0.91271(9) 0.0207(4) Uani 1 1 d . . . . .
C25 C 0.34984(14) 0.52556(12) 0.84612(9) 0.0208(4) Uani 1 1 d . . . . .
H25 H 0.3022 0.4924 0.8096 0.025 Uiso 1 1 calc R U . . .
C26 C 0.43799(14) 0.57639(11) 0.83153(8) 0.0179(4) Uani 1 1 d . . . . .
C27 C 0.56208(15) 0.67559(13) 1.01173(9) 0.0246(4) Uani 1 1 d . . . . .
H27A H 0.5835 0.6350 1.0397 0.037 Uiso 1 1 calc R U . . .
H27B H 0.5251 0.7239 1.0397 0.037 Uiso 1 1 calc R U . . .
H27C H 0.6256 0.7016 0.9944 0.037 Uiso 1 1 calc R U . . .
C28 C 0.23216(15) 0.46601(13) 0.92644(10) 0.0289(5) Uani 1 1 d . . . . .
H28A H 0.2208 0.4102 0.8905 0.043 Uiso 1 1 calc R U . . .
H28B H 0.1694 0.5001 0.9269 0.043 Uiso 1 1 calc R U . . .
H28C H 0.2433 0.4516 0.9709 0.043 Uiso 1 1 calc R U . . .
C29 C 0.45628(15) 0.57675(13) 0.75801(9) 0.0245(4) Uani 1 1 d . . . . .
H29A H 0.3980 0.5399 0.7282 0.037 Uiso 1 1 calc R U . . .
H29B H 0.5242 0.5521 0.7456 0.037 Uiso 1 1 calc R U . . .
H29C H 0.4585 0.6386 0.7526 0.037 Uiso 1 1 calc R U . . .
C13 C 0.78500(14) 0.52244(12) 0.64008(9) 0.0220(4) Uani 1 1 d . . . . .
H13 H 0.8176 0.4675 0.6298 0.026 Uiso 1 1 calc R U . . .
C31 C 0.89997(13) 0.78952(12) 0.78306(8) 0.0170(4) Uani 1 1 d . . . . .
C32 C 0.98662(14) 0.76148(13) 0.74574(9) 0.0222(4) Uani 1 1 d . . . . .
H32 H 1.0154 0.7071 0.7488 0.027 Uiso 1 1 calc R U . . .
C76 C 0.51890(14) 0.85760(12) 0.78239(8) 0.0201(4) Uani 1 1 d . . . . .
H76 H 0.5894 0.8737 0.7717 0.024 Uiso 1 1 calc R U . . .
C75 C 0.43276(16) 0.87178(13) 0.74254(9) 0.0270(4) Uani 1 1 d . . . . .
H75 H 0.4443 0.8979 0.7049 0.032 Uiso 1 1 calc R U . . .
C74 C 0.33033(16) 0.84796(13) 0.75746(10) 0.0293(5) Uani 1 1 d . . . . .
H74 H 0.2714 0.8566 0.7296 0.035 Uiso 1 1 calc R U . . .
C73 C 0.31328(15) 0.81146(13) 0.81289(10) 0.0270(4) Uani 1 1 d . . . . .
H73 H 0.2425 0.7959 0.8235 0.032 Uiso 1 1 calc R U . . .
C64 C 0.67671(15) 1.14664(13) 0.93863(10) 0.0275(4) Uani 1 1 d . . . . .
H64 H 0.6764 1.2100 0.9457 0.033 Uiso 1 1 calc R U . . .
C63 C 0.76942(15) 1.10586(12) 0.92378(9) 0.0243(4) Uani 1 1 d . . . . .
H63 H 0.8337 1.1410 0.9209 0.029 Uiso 1 1 calc R U . . .
C62 C 0.76854(14) 1.01375(12) 0.91316(9) 0.0193(4) Uani 1 1 d . . . . .
H62 H 0.8335 0.9868 0.9042 0.023 Uiso 1 1 calc R U . . .
C61 C 0.67616(13) 0.95878(11) 0.91510(8) 0.0149(4) Uani 1 1 d . . . . .
C56 C 0.72171(14) 0.90138(12) 1.05180(9) 0.0188(4) Uani 1 1 d . . . . .
H56 H 0.6520 0.8741 1.0366 0.023 Uiso 1 1 calc R U . . .
C55 C 0.73833(15) 0.95728(12) 1.11700(9) 0.0211(4) Uani 1 1 d . . . . .
H55 H 0.6805 0.9678 1.1459 0.025 Uiso 1 1 calc R U . . .
C54 C 0.83920(15) 0.99740(12) 1.13963(9) 0.0220(4) Uani 1 1 d . . . . .
H54 H 0.8513 1.0359 1.1841 0.026 Uiso 1 1 calc R U . . .
C53 C 0.92261(14) 0.98121(12) 1.09711(9) 0.0222(4) Uani 1 1 d . . . . .
H53 H 0.9922 1.0085 1.1128 0.027 Uiso 1 1 calc R U . . .
C52 C 0.90596(14) 0.92566(11) 1.03199(9) 0.0180(4) Uani 1 1 d . . . . .
H52 H 0.9640 0.9156 1.0033 0.022 Uiso 1 1 calc R U . . .
C51 C 0.80445(13) 0.88428(11) 1.00817(8) 0.0142(3) Uani 1 1 d . . . . .
C46 C 0.91385(14) 0.70716(11) 0.99613(8) 0.0190(4) Uani 1 1 d . . . . .
H46 H 0.8440 0.7068 1.0122 0.023 Uiso 1 1 calc R U . . .
C45 C 0.99390(15) 0.67315(12) 1.02933(9) 0.0230(4) Uani 1 1 d . . . . .
H45 H 0.9786 0.6504 1.0681 0.028 Uiso 1 1 calc R U . . .
C44 C 1.09584(15) 0.67236(12) 1.00611(9) 0.0240(4) Uani 1 1 d . . . . .
H44 H 1.1505 0.6489 1.0287 0.029 Uiso 1 1 calc R U . . .
C43 C 1.11773(15) 0.70594(13) 0.94984(9) 0.0245(4) Uani 1 1 d . . . . .
H43 H 1.1876 0.7054 0.9337 0.029 Uiso 1 1 calc R U . . .
C42 C 1.03779(14) 0.74050(12) 0.91685(9) 0.0205(4) Uani 1 1 d . . . . .
H42 H 1.0537 0.7635 0.8783 0.025 Uiso 1 1 calc R U . . .
C41 C 0.93434(13) 0.74182(11) 0.93962(8) 0.0155(4) Uani 1 1 d . . . . .
C36 C 0.85817(14) 0.86886(12) 0.77713(8) 0.0193(4) Uani 1 1 d . . . . .
H36 H 0.7974 0.8876 0.8012 0.023 Uiso 1 1 calc R U . . .
C35 C 0.90410(15) 0.92075(13) 0.73657(9) 0.0252(4) Uani 1 1 d . . . . .
H35 H 0.8765 0.9758 0.7342 0.030 Uiso 1 1 calc R U . . .
C34 C 0.99058(15) 0.89205(14) 0.69943(9) 0.0281(5) Uani 1 1 d . . . . .
H34 H 1.0216 0.9270 0.6710 0.034 Uiso 1 1 calc R U . . .
C33 C 1.03166(15) 0.81279(14) 0.70379(9) 0.0278(5) Uani 1 1 d . . . . .
H33 H 1.0907 0.7931 0.6782 0.033 Uiso 1 1 calc R U . . .
N101 N 0.60178(11) 0.27952(10) 0.60992(7) 0.0177(3) Uani 1 1 d . . . . .
O101 O 0.67439(9) 0.32692(8) 0.57144(6) 0.0165(3) Uani 1 1 d . . . . .
B101 B 0.74025(15) 0.27419(13) 0.53125(9) 0.0153(4) Uani 1 1 d . . . . .
C101 C 0.64357(13) 0.31206(12) 0.68223(8) 0.0169(4) Uani 1 1 d . . . . .
H101 H 0.6433 0.3790 0.6947 0.020 Uiso 1 1 calc R U . . .
C102 C 0.75795(13) 0.28987(11) 0.69541(8) 0.0158(4) Uani 1 1 d . . . . .
C103 C 0.80701(14) 0.21729(11) 0.66257(8) 0.0173(4) Uani 1 1 d . . . . .
C104 C 0.77305(14) 0.15130(11) 0.59595(8) 0.0169(4) Uani 1 1 d . . . . .
C105 C 0.75013(13) 0.17552(11) 0.53718(8) 0.0162(4) Uani 1 1 d . . . . .
C111 C 0.49957(14) 0.31384(12) 0.59853(8) 0.0182(4) Uani 1 1 d . . . . .
C112 C 0.49049(14) 0.40277(12) 0.59671(8) 0.0212(4) Uani 1 1 d . . . . .
H112 H 0.5526 0.4436 0.6025 0.025 Uiso 1 1 calc R U . . .
C113 C 0.39141(15) 0.43206(14) 0.58650(9) 0.0281(4) Uani 1 1 d . . . . .
H113 H 0.3859 0.4927 0.5845 0.034 Uiso 1 1 calc R U . . .
C114 C 0.30039(16) 0.37356(15) 0.57926(9) 0.0321(5) Uani 1 1 d . . . . .
H114 H 0.2322 0.3941 0.5733 0.038 Uiso 1 1 calc R U . . .
C115 C 0.30908(16) 0.28516(16) 0.58070(9) 0.0332(5) Uani 1 1 d . . . . .
H115 H 0.2465 0.2449 0.5757 0.040 Uiso 1 1 calc R U . . .
C116 C 0.40915(15) 0.25388(14) 0.58940(9) 0.0271(4) Uani 1 1 d . . . . .
H116 H 0.4149 0.1925 0.5891 0.033 Uiso 1 1 calc R U . . .
C121 C 0.78933(14) 0.31992(11) 0.47584(8) 0.0158(4) Uani 1 1 d . . . . .
C122 C 0.89669(14) 0.35233(12) 0.47726(9) 0.0184(4) Uani 1 1 d . . . . .
C123 C 0.93173(15) 0.39604(12) 0.42760(9) 0.0226(4) Uani 1 1 d . . . . .
H123 H 1.0043 0.4192 0.4298 0.027 Uiso 1 1 calc R U . . .
C124 C 0.86279(15) 0.40631(12) 0.37514(9) 0.0229(4) Uani 1 1 d . . . . .
C125 C 0.75712(15) 0.37126(12) 0.37286(9) 0.0219(4) Uani 1 1 d . . . . .
H125 H 0.7097 0.3758 0.3363 0.026 Uiso 1 1 calc R U . . .
C126 C 0.71887(14) 0.32992(11) 0.42236(8) 0.0184(4) Uani 1 1 d . . . . .
C127 C 0.97593(15) 0.34060(13) 0.53185(10) 0.0266(4) Uani 1 1 d . . . . .
H12A H 1.0245 0.3954 0.5470 0.040 Uiso 1 1 calc R U . . .
H12B H 1.0170 0.2896 0.5133 0.040 Uiso 1 1 calc R U . . .
H12C H 0.9378 0.3292 0.5708 0.040 Uiso 1 1 calc R U . . .
C128 C 0.89937(17) 0.45439(14) 0.32174(10) 0.0318(5) Uani 1 1 d . . . . .
H12D H 0.8677 0.4217 0.2767 0.048 Uiso 1 1 calc R U . . .
H12E H 0.9773 0.4571 0.3212 0.048 Uiso 1 1 calc R U . . .
H12F H 0.8768 0.5156 0.3327 0.048 Uiso 1 1 calc R U . . .
C129 C 0.60162(14) 0.29719(13) 0.41824(9) 0.0248(4) Uani 1 1 d . . . . .
H12G H 0.5692 0.2980 0.3734 0.037 Uiso 1 1 calc R U . . .
H12H H 0.5656 0.3367 0.4542 0.037 Uiso 1 1 calc R U . . .
H12I H 0.5942 0.2357 0.4244 0.037 Uiso 1 1 calc R U . . .
C131 C 0.56599(14) 0.27442(12) 0.72742(8) 0.0190(4) Uani 1 1 d . . . . .
C132 C 0.57963(15) 0.19383(12) 0.74533(9) 0.0233(4) Uani 1 1 d . . . . .
H132 H 0.6380 0.1607 0.7292 0.028 Uiso 1 1 calc R U . . .
C133 C 0.50813(16) 0.16122(13) 0.78684(9) 0.0281(4) Uani 1 1 d . . . . .
H133 H 0.5180 0.1062 0.7990 0.034 Uiso 1 1 calc R U . . .
C134 C 0.42321(16) 0.20895(14) 0.81004(9) 0.0289(5) Uani 1 1 d . . . . .
H134 H 0.3739 0.1864 0.8377 0.035 Uiso 1 1 calc R U . . .
C135 C 0.40966(16) 0.28941(14) 0.79317(9) 0.0298(5) Uani 1 1 d . . . . .
H135 H 0.3514 0.3224 0.8096 0.036 Uiso 1 1 calc R U . . .
C136 C 0.48070(15) 0.32244(13) 0.75236(9) 0.0259(4) Uani 1 1 d . . . . .
H136 H 0.4711 0.3782 0.7413 0.031 Uiso 1 1 calc R U . . .
C141 C 0.81429(14) 0.35845(11) 0.75450(8) 0.0178(4) Uani 1 1 d . . . . .
C142 C 0.76351(15) 0.39507(13) 0.81353(9) 0.0246(4) Uani 1 1 d . . . . .
H142 H 0.6917 0.3743 0.8179 0.029 Uiso 1 1 calc R U . . .
C143 C 0.81615(16) 0.46152(13) 0.86622(9) 0.0274(4) Uani 1 1 d . . . . .
H143 H 0.7796 0.4861 0.9057 0.033 Uiso 1 1 calc R U . . .
C144 C 0.92113(16) 0.49209(12) 0.86160(9) 0.0250(4) Uani 1 1 d . . . . .
H144 H 0.9575 0.5363 0.8981 0.030 Uiso 1 1 calc R U . . .
C145 C 0.97251(15) 0.45744(12) 0.80309(9) 0.0225(4) Uani 1 1 d . . . . .
H145 H 1.0444 0.4784 0.7992 0.027 Uiso 1 1 calc R U . . .
C146 C 0.91958(14) 0.39228(12) 0.75004(9) 0.0193(4) Uani 1 1 d . . . . .
H146 H 0.9555 0.3701 0.7098 0.023 Uiso 1 1 calc R U . . .
C151 C 0.90884(14) 0.19595(11) 0.69430(8) 0.0186(4) Uani 1 1 d . . . . .
C152 C 0.91293(15) 0.18469(12) 0.76095(9) 0.0223(4) Uani 1 1 d . . . . .
H152 H 0.8504 0.1892 0.7859 0.027 Uiso 1 1 calc R U . . .
C153 C 1.00707(16) 0.16698(13) 0.79120(10) 0.0284(4) Uani 1 1 d . . . . .
H153 H 1.0085 0.1591 0.8365 0.034 Uiso 1 1 calc R U . . .
C154 C 1.09878(17) 0.16083(14) 0.75559(11) 0.0343(5) Uani 1 1 d . . . . .
H154 H 1.1638 0.1504 0.7767 0.041 Uiso 1 1 calc R U . . .
C155 C 1.00067(15) 0.18630(13) 0.65854(10) 0.0252(4) Uani 1 1 d . . . . .
H155 H 0.9987 0.1909 0.6124 0.030 Uiso 1 1 calc R U . . .
C156 C 1.09534(17) 0.17004(14) 0.68895(11) 0.0352(5) Uani 1 1 d . . . . .
H156 H 1.1579 0.1652 0.6640 0.042 Uiso 1 1 calc R U . . .
C161 C 0.77889(15) 0.05291(12) 0.59373(8) 0.0207(4) Uani 1 1 d . . . . .
C162 C 0.85537(17) 0.00463(13) 0.55711(9) 0.0286(4) Uani 1 1 d . . . . .
H162 H 0.9090 0.0352 0.5371 0.034 Uiso 1 1 calc R U . . .
C163 C 0.85447(19) -0.08768(13) 0.54943(10) 0.0354(5) Uani 1 1 d . . . . .
H163 H 0.9075 -0.1196 0.5244 0.043 Uiso 1 1 calc R U . . .
C164 C 0.7771(2) -0.13307(13) 0.57785(10) 0.0383(6) Uani 1 1 d . . . . .
H164 H 0.7764 -0.1963 0.5723 0.046 Uiso 1 1 calc R U . . .
C165 C 0.70075(18) -0.08653(14) 0.61425(11) 0.0349(5) Uani 1 1 d . . . . .
H165 H 0.6469 -0.1176 0.6337 0.042 Uiso 1 1 calc R U . . .
C166 C 0.70236(16) 0.00604(13) 0.62260(9) 0.0267(4) Uani 1 1 d . . . . .
H166 H 0.6500 0.0378 0.6486 0.032 Uiso 1 1 calc R U . . .
C171 C 0.72079(14) 0.10565(11) 0.47227(8) 0.0155(4) Uani 1 1 d . . . . .
C172 C 0.78840(14) 0.09123(12) 0.41838(9) 0.0212(4) Uani 1 1 d . . . . .
H172 H 0.8539 0.1276 0.4220 0.025 Uiso 1 1 calc R U . . .
C173 C 0.76092(15) 0.02435(13) 0.35969(9) 0.0254(4) Uani 1 1 d . . . . .
H173 H 0.8084 0.0141 0.3238 0.031 Uiso 1 1 calc R U . . .
C174 C 0.66493(15) -0.02764(12) 0.35298(9) 0.0242(4) Uani 1 1 d . . . . .
H174 H 0.6468 -0.0741 0.3129 0.029 Uiso 1 1 calc R U . . .
C175 C 0.59552(15) -0.01180(13) 0.40464(9) 0.0246(4) Uani 1 1 d . . . . .
H175 H 0.5286 -0.0465 0.3997 0.030 Uiso 1 1 calc R U . . .
C176 C 0.62286(14) 0.05452(12) 0.46375(9) 0.0209(4) Uani 1 1 d . . . . .
H176 H 0.5742 0.0653 0.4989 0.025 Uiso 1 1 calc R U . . .
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
C11 N1 C1 111.35(13) . .
C11 N1 O1 104.29(12) . .
C1 N1 O1 107.20(12) . .
B1 O1 N1 111.38(13) . .
O1 B1 C21 114.67(16) . .
O1 B1 C5 119.64(16) . .
C21 B1 C5 124.82(15) . .
N1 C1 C31 104.62(13) . .
N1 C1 C2 114.12(13) . .
C31 C1 C2 113.82(13) . .
N1 C1 H1 108.0 . .
C31 C1 H1 108.0 . .
C2 C1 H1 108.0 . .
C3 C2 C41 121.04(14) . .
C3 C2 C1 127.73(15) . .
C41 C2 C1 111.24(14) . .
C2 C3 C4 125.89(14) . .
C2 C3 C51 122.09(15) . .
C4 C3 C51 111.93(14) . .
C5 C4 C61 124.03(15) . .
C5 C4 C3 121.72(15) . .
C61 C4 C3 114.06(14) . .
C4 C5 C71 123.00(16) . .
C4 C5 B1 124.65(15) . .
C71 C5 B1 111.52(14) . .
C72 C71 C76 118.33(16) . .
C72 C71 C5 122.41(16) . .
C76 C71 C5 119.03(15) . .
C65 C66 C61 120.34(17) . .
C65 C66 H66 119.8 . .
C61 C66 H66 119.8 . .
C64 C65 C66 121.10(17) . .
C64 C65 H65 119.4 . .
C66 C65 H65 119.4 . .
C16 C11 C12 120.22(15) . .
C16 C11 N1 117.13(15) . .
C12 C11 N1 122.65(15) . .
C13 C12 C11 119.65(16) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C15 C14 C13 119.99(16) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 119.99(17) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C11 C16 C15 119.96(17) . .
C11 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C73 C72 C71 120.67(17) . .
C73 C72 H72 119.7 . .
C71 C72 H72 119.7 . .
C22 C21 C26 118.47(16) . .
C22 C21 B1 124.35(15) . .
C26 C21 B1 117.06(15) . .
C23 C22 C21 120.08(16) . .
C23 C22 C27 119.17(15) . .
C21 C22 C27 120.74(16) . .
C24 C23 C22 121.85(16) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C25 117.80(16) . .
C23 C24 C28 121.84(16) . .
C25 C24 C28 120.35(16) . .
C26 C25 C24 121.99(16) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C21 119.76(16) . .
C25 C26 C29 119.24(15) . .
C21 C26 C29 120.99(15) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C12 C13 C14 120.15(17) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C32 C31 C36 118.91(17) . .
C32 C31 C1 120.96(16) . .
C36 C31 C1 119.82(15) . .
C31 C32 C33 120.31(18) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C75 C76 C71 120.70(17) . .
C75 C76 H76 119.7 . .
C71 C76 H76 119.7 . .
C74 C75 C76 120.01(18) . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
C75 C74 C73 120.08(18) . .
C75 C74 H74 120.0 . .
C73 C74 H74 120.0 . .
C72 C73 C74 120.20(18) . .
C72 C73 H73 119.9 . .
C74 C73 H73 119.9 . .
C63 C64 C65 119.19(18) . .
C63 C64 H64 120.4 . .
C65 C64 H64 120.4 . .
C64 C63 C62 119.74(17) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C63 C62 C61 122.54(17) . .
C63 C62 H62 118.7 . .
C61 C62 H62 118.7 . .
C62 C61 C66 117.04(16) . .
C62 C61 C4 120.44(15) . .
C66 C61 C4 122.41(15) . .
C55 C56 C51 121.77(16) . .
C55 C56 H56 119.1 . .
C51 C56 H56 119.1 . .
C54 C55 C56 119.62(16) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C55 C54 C53 119.54(16) . .
C55 C54 H54 120.2 . .
C53 C54 H54 120.2 . .
C54 C53 C52 120.83(17) . .
C54 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
C53 C52 C51 120.50(16) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C56 C51 C52 117.73(15) . .
C56 C51 C3 119.57(15) . .
C52 C51 C3 122.22(15) . .
C45 C46 C41 121.09(17) . .
C45 C46 H46 119.5 . .
C41 C46 H46 119.5 . .
C44 C45 C46 120.21(17) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C43 C44 C45 119.64(17) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C44 C43 C42 120.17(17) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C42 C41 120.95(17) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C46 C41 C42 117.93(16) . .
C46 C41 C2 120.59(15) . .
C42 C41 C2 121.34(15) . .
C35 C36 C31 120.83(17) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C36 C35 C34 119.75(19) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C33 C34 C35 120.09(18) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C33 C32 120.09(18) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C111 N101 O101 102.69(12) . .
C111 N101 C101 111.55(13) . .
O101 N101 C101 104.45(12) . .
B101 O101 N101 115.13(13) . .
O101 B101 C105 120.28(15) . .
O101 B101 C121 112.52(15) . .
C105 B101 C121 126.78(15) . .
N101 C101 C102 114.11(13) . .
N101 C101 C131 108.35(13) . .
C102 C101 C131 111.48(14) . .
N101 C101 H101 107.5 . .
C102 C101 H101 107.5 . .
C131 C101 H101 107.5 . .
C103 C102 C141 120.77(16) . .
C103 C102 C101 127.92(15) . .
C141 C102 C101 111.25(14) . .
C102 C103 C104 128.59(16) . .
C102 C103 C151 119.10(15) . .
C104 C103 C151 112.30(14) . .
C105 C104 C103 123.71(15) . .
C105 C104 C161 118.85(15) . .
C103 C104 C161 116.97(14) . .
C104 C105 C171 120.56(15) . .
C104 C105 B101 124.90(15) . .
C171 C105 B101 114.26(14) . .
C116 C111 C112 119.95(17) . .
C116 C111 N101 117.39(16) . .
C112 C111 N101 122.65(16) . .
C113 C112 C111 120.29(18) . .
C113 C112 H112 119.9 . .
C111 C112 H112 119.9 . .
C114 C113 C112 120.3(2) . .
C114 C113 H113 119.8 . .
C112 C113 H113 119.8 . .
C115 C114 C113 119.58(19) . .
C115 C114 H114 120.2 . .
C113 C114 H114 120.2 . .
C114 C115 C116 120.81(19) . .
C114 C115 H115 119.6 . .
C116 C115 H115 119.6 . .
C111 C116 C115 119.01(19) . .
C111 C116 H116 120.5 . .
C115 C116 H116 120.5 . .
C122 C121 C126 118.67(15) . .
C122 C121 B101 124.25(15) . .
C126 C121 B101 117.06(15) . .
C123 C122 C121 120.08(16) . .
C123 C122 C127 119.13(16) . .
C121 C122 C127 120.79(15) . .
C124 C123 C122 121.44(17) . .
C124 C123 H123 119.3 . .
C122 C123 H123 119.3 . .
C123 C124 C125 118.04(16) . .
C123 C124 C128 121.92(18) . .
C125 C124 C128 120.04(17) . .
C126 C125 C124 122.07(17) . .
C126 C125 H125 119.0 . .
C124 C125 H125 119.0 . .
C125 C126 C121 119.63(16) . .
C125 C126 C129 119.05(16) . .
C121 C126 C129 121.31(15) . .
C122 C127 H12A 109.5 . .
C122 C127 H12B 109.5 . .
H12A C127 H12B 109.5 . .
C122 C127 H12C 109.5 . .
H12A C127 H12C 109.5 . .
H12B C127 H12C 109.5 . .
C124 C128 H12D 109.5 . .
C124 C128 H12E 109.5 . .
H12D C128 H12E 109.5 . .
C124 C128 H12F 109.5 . .
H12D C128 H12F 109.5 . .
H12E C128 H12F 109.5 . .
C126 C129 H12G 109.5 . .
C126 C129 H12H 109.5 . .
H12G C129 H12H 109.5 . .
C126 C129 H12I 109.5 . .
H12G C129 H12I 109.5 . .
H12H C129 H12I 109.5 . .
C132 C131 C136 118.77(17) . .
C132 C131 C101 121.57(16) . .
C136 C131 C101 119.65(16) . .
C131 C132 C133 120.45(18) . .
C131 C132 H132 119.8 . .
C133 C132 H132 119.8 . .
C134 C133 C132 119.90(19) . .
C134 C133 H133 120.1 . .
C132 C133 H133 120.1 . .
C133 C134 C135 120.08(18) . .
C133 C134 H134 120.0 . .
C135 C134 H134 120.0 . .
C134 C135 C136 120.32(19) . .
C134 C135 H135 119.8 . .
C136 C135 H135 119.8 . .
C135 C136 C131 120.47(18) . .
C135 C136 H136 119.8 . .
C131 C136 H136 119.8 . .
C142 C141 C146 117.27(16) . .
C142 C141 C102 122.36(16) . .
C146 C141 C102 120.25(15) . .
C143 C142 C141 121.17(18) . .
C143 C142 H142 119.4 . .
C141 C142 H142 119.4 . .
C144 C143 C142 120.59(17) . .
C144 C143 H143 119.7 . .
C142 C143 H143 119.7 . .
C143 C144 C145 119.12(17) . .
C143 C144 H144 120.4 . .
C145 C144 H144 120.4 . .
C144 C145 C146 120.35(18) . .
C144 C145 H145 119.8 . .
C146 C145 H145 119.8 . .
C145 C146 C141 121.46(16) . .
C145 C146 H146 119.3 . .
C141 C146 H146 119.3 . .
C155 C151 C152 118.13(17) . .
C155 C151 C103 121.44(16) . .
C152 C151 C103 120.43(16) . .
C153 C152 C151 120.87(18) . .
C153 C152 H152 119.6 . .
C151 C152 H152 119.6 . .
C154 C153 C152 120.15(18) . .
C154 C153 H153 119.9 . .
C152 C153 H153 119.9 . .
C153 C154 C156 119.58(19) . .
C153 C154 H154 120.2 . .
C156 C154 H154 120.2 . .
C156 C155 C151 121.15(18) . .
C156 C155 H155 119.4 . .
C151 C155 H155 119.4 . .
C154 C156 C155 120.06(19) . .
C154 C156 H156 120.0 . .
C155 C156 H156 120.0 . .
C166 C161 C162 117.85(17) . .
C166 C161 C104 121.09(17) . .
C162 C161 C104 120.79(17) . .
C163 C162 C161 120.9(2) . .
C163 C162 H162 119.6 . .
C161 C162 H162 119.6 . .
C164 C163 C162 120.3(2) . .
C164 C163 H163 119.8 . .
C162 C163 H163 119.8 . .
C165 C164 C163 119.66(19) . .
C165 C164 H164 120.2 . .
C163 C164 H164 120.2 . .
C164 C165 C166 120.0(2) . .
C164 C165 H165 120.0 . .
C166 C165 H165 120.0 . .
C161 C166 C165 121.25(19) . .
C161 C166 H166 119.4 . .
C165 C166 H166 119.4 . .
C176 C171 C172 118.21(15) . .
C176 C171 C105 120.12(15) . .
C172 C171 C105 121.65(15) . .
C173 C172 C171 120.55(17) . .
C173 C172 H172 119.7 . .
C171 C172 H172 119.7 . .
C174 C173 C172 120.41(17) . .
C174 C173 H173 119.8 . .
C172 C173 H173 119.8 . .
C175 C174 C173 119.67(17) . .
C175 C174 H174 120.2 . .
C173 C174 H174 120.2 . .
C174 C175 C176 120.23(17) . .
C174 C175 H175 119.9 . .
C176 C175 H175 119.9 . .
C175 C176 C171 120.83(16) . .
C175 C176 H176 119.6 . .
C171 C176 H176 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C11 1.458(2) .
N1 C1 1.477(2) .
N1 O1 1.4810(17) .
O1 B1 1.360(2) .
B1 C21 1.583(3) .
B1 C5 1.586(3) .
C1 C31 1.532(2) .
C1 C2 1.544(2) .
C1 H1 1.0000 .
C2 C3 1.359(2) .
C2 C41 1.500(2) .
C3 C4 1.503(2) .
C3 C51 1.505(2) .
C4 C5 1.357(2) .
C4 C61 1.501(2) .
C5 C71 1.498(2) .
C71 C72 1.395(2) .
C71 C76 1.398(2) .
C66 C65 1.389(3) .
C66 C61 1.402(2) .
C66 H66 0.9500 .
C65 C64 1.383(3) .
C65 H65 0.9500 .
C11 C16 1.385(2) .
C11 C12 1.390(2) .
C12 C13 1.383(2) .
C12 H12 0.9500 .
C14 C15 1.382(3) .
C14 C13 1.393(3) .
C14 H14 0.9500 .
C15 C16 1.388(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C72 C73 1.382(3) .
C72 H72 0.9500 .
C21 C22 1.399(2) .
C21 C26 1.417(2) .
C22 C23 1.398(2) .
C22 C27 1.506(2) .
C23 C24 1.386(3) .
C23 H23 0.9500 .
C24 C25 1.393(2) .
C24 C28 1.510(2) .
C25 C26 1.389(2) .
C25 H25 0.9500 .
C26 C29 1.511(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C13 H13 0.9500 .
C31 C32 1.389(2) .
C31 C36 1.393(3) .
C32 C33 1.395(3) .
C32 H32 0.9500 .
C76 C75 1.386(3) .
C76 H76 0.9500 .
C75 C74 1.378(3) .
C75 H75 0.9500 .
C74 C73 1.382(3) .
C74 H74 0.9500 .
C73 H73 0.9500 .
C64 C63 1.377(3) .
C64 H64 0.9500 .
C63 C62 1.379(3) .
C63 H63 0.9500 .
C62 C61 1.391(2) .
C62 H62 0.9500 .
C56 C55 1.388(2) .
C56 C51 1.391(2) .
C56 H56 0.9500 .
C55 C54 1.379(3) .
C55 H55 0.9500 .
C54 C53 1.383(3) .
C54 H54 0.9500 .
C53 C52 1.385(2) .
C53 H53 0.9500 .
C52 C51 1.396(2) .
C52 H52 0.9500 .
C46 C45 1.390(3) .
C46 C41 1.393(2) .
C46 H46 0.9500 .
C45 C44 1.384(3) .
C45 H45 0.9500 .
C44 C43 1.383(3) .
C44 H44 0.9500 .
C43 C42 1.391(3) .
C43 H43 0.9500 .
C42 C41 1.399(2) .
C42 H42 0.9500 .
C36 C35 1.384(3) .
C36 H36 0.9500 .
C35 C34 1.387(3) .
C35 H35 0.9500 .
C34 C33 1.379(3) .
C34 H34 0.9500 .
C33 H33 0.9500 .
N101 C111 1.458(2) .
N101 O101 1.4802(18) .
N101 C101 1.486(2) .
O101 B101 1.359(2) .
B101 C105 1.563(3) .
B101 C121 1.577(3) .
C101 C102 1.533(2) .
C101 C131 1.534(2) .
C101 H101 1.0000 .
C102 C103 1.361(2) .
C102 C141 1.502(2) .
C103 C104 1.503(2) .
C103 C151 1.503(2) .
C104 C105 1.351(2) .
C104 C161 1.509(2) .
C105 C171 1.496(2) .
C111 C116 1.386(3) .
C111 C112 1.389(3) .
C112 C113 1.383(3) .
C112 H112 0.9500 .
C113 C114 1.381(3) .
C113 H113 0.9500 .
C114 C115 1.378(3) .
C114 H114 0.9500 .
C115 C116 1.402(3) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C121 C122 1.401(2) .
C121 C126 1.414(2) .
C122 C123 1.399(2) .
C122 C127 1.508(2) .
C123 C124 1.388(3) .
C123 H123 0.9500 .
C124 C125 1.391(3) .
C124 C128 1.511(2) .
C125 C126 1.387(2) .
C125 H125 0.9500 .
C126 C129 1.515(3) .
C127 H12A 0.9800 .
C127 H12B 0.9800 .
C127 H12C 0.9800 .
C128 H12D 0.9800 .
C128 H12E 0.9800 .
C128 H12F 0.9800 .
C129 H12G 0.9800 .
C129 H12H 0.9800 .
C129 H12I 0.9800 .
C131 C132 1.390(3) .
C131 C136 1.393(3) .
C132 C133 1.397(3) .
C132 H132 0.9500 .
C133 C134 1.378(3) .
C133 H133 0.9500 .
C134 C135 1.379(3) .
C134 H134 0.9500 .
C135 C136 1.386(3) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C141 C142 1.394(2) .
C141 C146 1.401(3) .
C142 C143 1.392(3) .
C142 H142 0.9500 .
C143 C144 1.383(3) .
C143 H143 0.9500 .
C144 C145 1.383(3) .
C144 H144 0.9500 .
C145 C146 1.387(2) .
C145 H145 0.9500 .
C146 H146 0.9500 .
C151 C155 1.386(3) .
C151 C152 1.395(2) .
C152 C153 1.386(3) .
C152 H152 0.9500 .
C153 C154 1.382(3) .
C153 H153 0.9500 .
C154 C156 1.384(3) .
C154 H154 0.9500 .
C155 C156 1.386(3) .
C155 H155 0.9500 .
C156 H156 0.9500 .
C161 C166 1.387(3) .
C161 C162 1.390(3) .
C162 C163 1.389(3) .
C162 H162 0.9500 .
C163 C164 1.376(3) .
C163 H163 0.9500 .
C164 C165 1.374(3) .
C164 H164 0.9500 .
C165 C166 1.391(3) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 C176 1.392(2) .
C171 C172 1.395(2) .
C172 C173 1.383(3) .
C172 H172 0.9500 .
C173 C174 1.380(3) .
C173 H173 0.9500 .
C174 C175 1.377(3) .
C174 H174 0.9500 .
C175 C176 1.384(3) .
C175 H175 0.9500 .
C176 H176 0.9500 .
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
C11 N1 O1 B1 -133.02(14) . . . .
C1 N1 O1 B1 108.81(14) . . . .
N1 O1 B1 C21 159.15(13) . . . .
N1 O1 B1 C5 -10.7(2) . . . .
C11 N1 C1 C31 65.76(16) . . . .
O1 N1 C1 C31 179.23(11) . . . .
C11 N1 C1 C2 -169.20(13) . . . .
O1 N1 C1 C2 -55.72(17) . . . .
N1 C1 C2 C3 -37.1(2) . . . .
C31 C1 C2 C3 82.9(2) . . . .
N1 C1 C2 C41 142.76(14) . . . .
C31 C1 C2 C41 -97.24(17) . . . .
C41 C2 C3 C4 -170.86(15) . . . .
C1 C2 C3 C4 9.0(3) . . . .
C41 C2 C3 C51 13.0(2) . . . .
C1 C2 C3 C51 -167.13(15) . . . .
C2 C3 C4 C5 57.9(2) . . . .
C51 C3 C4 C5 -125.61(16) . . . .
C2 C3 C4 C61 -126.92(17) . . . .
C51 C3 C4 C61 49.52(18) . . . .
C61 C4 C5 C71 12.5(2) . . . .
C3 C4 C5 C71 -172.84(15) . . . .
C61 C4 C5 B1 -178.81(15) . . . .
C3 C4 C5 B1 -4.2(2) . . . .
O1 B1 C5 C4 -59.1(2) . . . .
C21 B1 C5 C4 132.14(18) . . . .
O1 B1 C5 C71 110.68(17) . . . .
C21 B1 C5 C71 -58.1(2) . . . .
C4 C5 C71 C72 -128.26(18) . . . .
B1 C5 C71 C72 61.8(2) . . . .
C4 C5 C71 C76 57.4(2) . . . .
B1 C5 C71 C76 -112.60(17) . . . .
C61 C66 C65 C64 0.9(3) . . . .
C1 N1 C11 C16 -124.45(16) . . . .
O1 N1 C11 C16 120.27(15) . . . .
C1 N1 C11 C12 55.9(2) . . . .
O1 N1 C11 C12 -59.38(19) . . . .
C16 C11 C12 C13 2.4(3) . . . .
N1 C11 C12 C13 -177.95(15) . . . .
C13 C14 C15 C16 0.9(3) . . . .
C12 C11 C16 C15 -2.0(3) . . . .
N1 C11 C16 C15 178.36(16) . . . .
C14 C15 C16 C11 0.3(3) . . . .
C76 C71 C72 C73 0.7(3) . . . .
C5 C71 C72 C73 -173.69(16) . . . .
O1 B1 C21 C22 116.42(18) . . . .
C5 B1 C21 C22 -74.3(2) . . . .
O1 B1 C21 C26 -67.7(2) . . . .
C5 B1 C21 C26 101.51(19) . . . .
C26 C21 C22 C23 -0.8(2) . . . .
B1 C21 C22 C23 174.96(16) . . . .
C26 C21 C22 C27 178.47(16) . . . .
B1 C21 C22 C27 -5.7(3) . . . .
C21 C22 C23 C24 -1.1(3) . . . .
C27 C22 C23 C24 179.62(17) . . . .
C22 C23 C24 C25 1.6(3) . . . .
C22 C23 C24 C28 -178.35(17) . . . .
C23 C24 C25 C26 -0.2(3) . . . .
C28 C24 C25 C26 179.72(17) . . . .
C24 C25 C26 C21 -1.6(3) . . . .
C24 C25 C26 C29 179.36(17) . . . .
C22 C21 C26 C25 2.1(2) . . . .
B1 C21 C26 C25 -173.96(16) . . . .
C22 C21 C26 C29 -178.88(16) . . . .
B1 C21 C26 C29 5.0(2) . . . .
C11 C12 C13 C14 -1.2(3) . . . .
C15 C14 C13 C12 -0.4(3) . . . .
N1 C1 C31 C32 -115.36(17) . . . .
C2 C1 C31 C32 119.41(17) . . . .
N1 C1 C31 C36 58.21(18) . . . .
C2 C1 C31 C36 -67.0(2) . . . .
C36 C31 C32 C33 0.9(2) . . . .
C1 C31 C32 C33 174.48(15) . . . .
C72 C71 C76 C75 -0.5(2) . . . .
C5 C71 C76 C75 174.12(16) . . . .
C71 C76 C75 C74 -0.5(3) . . . .
C76 C75 C74 C73 1.2(3) . . . .
C71 C72 C73 C74 0.0(3) . . . .
C75 C74 C73 C72 -1.0(3) . . . .
C66 C65 C64 C63 -1.7(3) . . . .
C65 C64 C63 C62 0.4(3) . . . .
C64 C63 C62 C61 1.7(3) . . . .
C63 C62 C61 C66 -2.4(2) . . . .
C63 C62 C61 C4 -178.50(16) . . . .
C65 C66 C61 C62 1.1(2) . . . .
C65 C66 C61 C4 177.12(16) . . . .
C5 C4 C61 C62 -148.86(17) . . . .
C3 C4 C61 C62 36.1(2) . . . .
C5 C4 C61 C66 35.2(2) . . . .
C3 C4 C61 C66 -139.78(16) . . . .
C51 C56 C55 C54 0.1(3) . . . .
C56 C55 C54 C53 -0.2(3) . . . .
C55 C54 C53 C52 0.4(3) . . . .
C54 C53 C52 C51 -0.5(3) . . . .
C55 C56 C51 C52 -0.2(3) . . . .
C55 C56 C51 C3 -172.49(16) . . . .
C53 C52 C51 C56 0.4(3) . . . .
C53 C52 C51 C3 172.46(16) . . . .
C2 C3 C51 C56 -143.53(17) . . . .
C4 C3 C51 C56 39.9(2) . . . .
C2 C3 C51 C52 44.6(2) . . . .
C4 C3 C51 C52 -132.04(17) . . . .
C41 C46 C45 C44 -0.7(3) . . . .
C46 C45 C44 C43 0.3(3) . . . .
C45 C44 C43 C42 0.1(3) . . . .
C44 C43 C42 C41 -0.1(3) . . . .
C45 C46 C41 C42 0.6(2) . . . .
C45 C46 C41 C2 176.41(15) . . . .
C43 C42 C41 C46 -0.2(2) . . . .
C43 C42 C41 C2 -175.97(16) . . . .
C3 C2 C41 C46 51.7(2) . . . .
C1 C2 C41 C46 -128.16(16) . . . .
C3 C2 C41 C42 -132.69(18) . . . .
C1 C2 C41 C42 47.5(2) . . . .
C32 C31 C36 C35 -2.1(2) . . . .
C1 C31 C36 C35 -175.84(15) . . . .
C31 C36 C35 C34 2.2(3) . . . .
C36 C35 C34 C33 -1.0(3) . . . .
C35 C34 C33 C32 -0.2(3) . . . .
C31 C32 C33 C34 0.3(3) . . . .
C111 N101 O101 B101 -133.94(14) . . . .
C101 N101 O101 B101 109.53(15) . . . .
N101 O101 B101 C105 -10.4(2) . . . .
N101 O101 B101 C121 162.65(12) . . . .
C111 N101 C101 C102 -171.52(14) . . . .
O101 N101 C101 C102 -61.30(17) . . . .
C111 N101 C101 C131 63.66(18) . . . .
O101 N101 C101 C131 173.88(13) . . . .
N101 C101 C102 C103 -31.4(2) . . . .
C131 C101 C102 C103 91.8(2) . . . .
N101 C101 C102 C141 151.39(14) . . . .
C131 C101 C102 C141 -85.48(17) . . . .
C141 C102 C103 C104 -167.97(16) . . . .
C101 C102 C103 C104 15.0(3) . . . .
C141 C102 C103 C151 12.3(2) . . . .
C101 C102 C103 C151 -164.69(16) . . . .
C102 C103 C104 C105 53.0(3) . . . .
C151 C103 C104 C105 -127.31(18) . . . .
C102 C103 C104 C161 -135.00(19) . . . .
C151 C103 C104 C161 44.7(2) . . . .
C103 C104 C105 C171 177.69(16) . . . .
C161 C104 C105 C171 5.8(2) . . . .
C103 C104 C105 B101 -8.7(3) . . . .
C161 C104 C105 B101 179.41(16) . . . .
O101 B101 C105 C104 -53.0(2) . . . .
C121 B101 C105 C104 134.96(19) . . . .
O101 B101 C105 C171 120.95(17) . . . .
C121 B101 C105 C171 -51.1(2) . . . .
O101 N101 C111 C116 141.96(14) . . . .
C101 N101 C111 C116 -106.70(17) . . . .
O101 N101 C111 C112 -38.14(19) . . . .
C101 N101 C111 C112 73.20(19) . . . .
C116 C111 C112 C113 0.6(3) . . . .
N101 C111 C112 C113 -179.26(15) . . . .
C111 C112 C113 C114 1.2(3) . . . .
C112 C113 C114 C115 -1.5(3) . . . .
C113 C114 C115 C116 0.0(3) . . . .
C112 C111 C116 C115 -2.1(3) . . . .
N101 C111 C116 C115 177.80(15) . . . .
C114 C115 C116 C111 1.8(3) . . . .
O101 B101 C121 C122 109.30(19) . . . .
C105 B101 C121 C122 -78.2(2) . . . .
O101 B101 C121 C126 -69.39(19) . . . .
C105 B101 C121 C126 103.1(2) . . . .
C126 C121 C122 C123 1.9(2) . . . .
B101 C121 C122 C123 -176.76(16) . . . .
C126 C121 C122 C127 -177.95(16) . . . .
B101 C121 C122 C127 3.4(3) . . . .
C121 C122 C123 C124 -1.7(3) . . . .
C127 C122 C123 C124 178.13(17) . . . .
C122 C123 C124 C125 -0.4(3) . . . .
C122 C123 C124 C128 179.22(17) . . . .
C123 C124 C125 C126 2.4(3) . . . .
C128 C124 C125 C126 -177.26(17) . . . .
C124 C125 C126 C121 -2.2(3) . . . .
C124 C125 C126 C129 177.21(16) . . . .
C122 C121 C126 C125 0.0(2) . . . .
B101 C121 C126 C125 178.75(15) . . . .
C122 C121 C126 C129 -179.38(16) . . . .
B101 C121 C126 C129 -0.6(2) . . . .
N101 C101 C131 C132 92.36(19) . . . .
C102 C101 C131 C132 -34.0(2) . . . .
N101 C101 C131 C136 -88.81(19) . . . .
C102 C101 C131 C136 144.83(16) . . . .
C136 C131 C132 C133 0.8(3) . . . .
C101 C131 C132 C133 179.68(16) . . . .
C131 C132 C133 C134 0.3(3) . . . .
C132 C133 C134 C135 -1.0(3) . . . .
C133 C134 C135 C136 0.5(3) . . . .
C134 C135 C136 C131 0.6(3) . . . .
C132 C131 C136 C135 -1.3(3) . . . .
C101 C131 C136 C135 179.88(16) . . . .
C103 C102 C141 C142 -137.62(18) . . . .
C101 C102 C141 C142 39.9(2) . . . .
C103 C102 C141 C146 46.5(2) . . . .
C101 C102 C141 C146 -136.06(16) . . . .
C146 C141 C142 C143 -1.0(3) . . . .
C102 C141 C142 C143 -177.02(17) . . . .
C141 C142 C143 C144 -0.9(3) . . . .
C142 C143 C144 C145 1.7(3) . . . .
C143 C144 C145 C146 -0.6(3) . . . .
C144 C145 C146 C141 -1.3(3) . . . .
C142 C141 C146 C145 2.1(3) . . . .
C102 C141 C146 C145 178.21(16) . . . .
C102 C103 C151 C155 -125.65(19) . . . .
C104 C103 C151 C155 54.6(2) . . . .
C102 C103 C151 C152 54.8(2) . . . .
C104 C103 C151 C152 -124.97(17) . . . .
C155 C151 C152 C153 1.9(3) . . . .
C103 C151 C152 C153 -178.55(16) . . . .
C151 C152 C153 C154 0.4(3) . . . .
C152 C153 C154 C156 -1.7(3) . . . .
C152 C151 C155 C156 -2.9(3) . . . .
C103 C151 C155 C156 177.50(17) . . . .
C153 C154 C156 C155 0.7(3) . . . .
C151 C155 C156 C154 1.7(3) . . . .
C105 C104 C161 C166 -110.6(2) . . . .
C103 C104 C161 C166 77.0(2) . . . .
C105 C104 C161 C162 63.3(2) . . . .
C103 C104 C161 C162 -109.16(19) . . . .
C166 C161 C162 C163 0.4(3) . . . .
C104 C161 C162 C163 -173.66(17) . . . .
C161 C162 C163 C164 0.3(3) . . . .
C162 C163 C164 C165 -0.3(3) . . . .
C163 C164 C165 C166 -0.4(3) . . . .
C162 C161 C166 C165 -1.2(3) . . . .
C104 C161 C166 C165 172.90(17) . . . .
C164 C165 C166 C161 1.2(3) . . . .
C104 C105 C171 C176 70.8(2) . . . .
B101 C105 C171 C176 -103.46(18) . . . .
C104 C105 C171 C172 -110.8(2) . . . .
B101 C105 C171 C172 75.0(2) . . . .
C176 C171 C172 C173 -3.5(3) . . . .
C105 C171 C172 C173 178.01(17) . . . .
C171 C172 C173 C174 1.6(3) . . . .
C172 C173 C174 C175 1.0(3) . . . .
C173 C174 C175 C176 -1.5(3) . . . .
C174 C175 C176 C171 -0.5(3) . . . .
C172 C171 C176 C175 3.0(3) . . . .
C105 C171 C176 C175 -178.51(17) . . . .
