#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:38:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180271 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/57/7115701.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_7115701
loop_
_publ_author_name
'Shannon A. Couchman'
'Trevor K. Thompson'
'David J. D. Wilson'
'Jason L. Dutton'
'Caleb D. Martin'
_publ_section_title
;
 Investigating the ring expansion reaction of pentaphenylborole and an
 azide
;
_journal_name_full               Chem.Commun.
_journal_page_first              11724
_journal_paper_doi               10.1039/C4cc04864D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C154 H148 B4 N6 O3 Si2'
_chemical_formula_weight         2230.20
_chemical_name_systematic        1
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.101(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8934(8)
_cell_length_b                   26.2175(18)
_cell_length_c                   20.3647(15)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.32
_cell_volume                     6231.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethylether'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0608
_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)+(0.0428P)²+7.1080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8682
_reflns_number_total             11380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc04864d2.cif
_cod_data_source_block           1
_cod_database_code               7115701
#BEGIN Tags that were not found in dictionaries:
_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   0.980
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
Si1 Si 0.58785(6) 0.20911(3) 0.14132(3) 0.02937(17) Uani 1 1 d . . . . .
N1 N 0.49864(16) 0.18261(7) 0.19677(9) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.47182(16) 0.21919(7) 0.23708(10) 0.0271(4) Uani 1 1 d . . . . .
N3 N 0.39391(16) 0.21035(7) 0.27133(10) 0.0247(4) Uani 1 1 d . . . . .
C111 C 0.4630(2) 0.28257(10) 0.36202(13) 0.0345(6) Uani 1 1 d . . . . .
C41 C 0.27849(19) 0.07531(9) 0.29622(13) 0.0289(5) Uani 1 1 d . . . . .
C4 C 0.32250(19) 0.16433(9) 0.26449(12) 0.0252(5) Uani 1 1 d . . . . .
C31 C 0.5099(2) 0.09547(9) 0.40303(12) 0.0286(5) Uani 1 1 d . . . . .
C217 C 0.2514(2) 0.22191(9) 0.41304(12) 0.0281(5) Uani 1 1 d . . . . .
C511 C 0.3389(2) 0.32537(9) 0.19779(14) 0.0348(6) Uani 1 1 d . . . . .
C211 C 0.0708(2) 0.29874(9) 0.35941(12) 0.0303(5) Uani 1 1 d . . . . .
C56 C 0.1990(2) 0.20543(10) 0.16603(13) 0.0339(6) Uani 1 1 d . . . . .
H56A H 0.2664 0.2194 0.1547 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4564(2) 0.08735(9) 0.16069(13) 0.0313(6) Uani 1 1 d . . . . .
C51 C 0.2072(2) 0.17502(9) 0.22264(12) 0.0276(5) Uani 1 1 d . . . . .
C1 C 0.5526(2) 0.11614(9) 0.28971(12) 0.0264(5) Uani 1 1 d . . . . .
C52 C 0.1062(2) 0.15598(9) 0.23863(13) 0.0321(6) Uani 1 1 d . . . . .
H52A H 0.1098 0.1353 0.2773 0.038 Uiso 1 1 calc R U . . .
C412 C 0.1062(2) 0.35281(9) 0.23764(12) 0.0311(6) Uani 1 1 d . . . . .
C216 C 0.3233(2) 0.23462(10) 0.47356(13) 0.0347(6) Uani 1 1 d . . . . .
H21A H 0.3766 0.2617 0.4748 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4788(2) 0.11225(9) 0.33237(12) 0.0268(5) Uani 1 1 d . . . . .
C7 C 0.6948(2) 0.25003(11) 0.19520(14) 0.0402(6) Uani 1 1 d . . . . .
H7A H 0.7422 0.2290 0.2296 0.060 Uiso 1 1 calc R U . . .
H7B H 0.6551 0.2761 0.2166 0.060 Uiso 1 1 calc R U . . .
H7C H 0.7436 0.2666 0.1678 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2546(2) 0.05469(10) 0.35509(14) 0.0363(6) Uani 1 1 d . . . . .
H42A H 0.2871 0.0695 0.3971 0.044 Uiso 1 1 calc R U . . .
C3 C 0.35645(19) 0.12070(9) 0.29827(12) 0.0255(5) Uani 1 1 d . . . . .
C213 C 0.1685(2) 0.15596(11) 0.47268(14) 0.0398(6) Uani 1 1 d . . . . .
H21B H 0.1148 0.1290 0.4720 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4764(2) 0.12180(11) 0.45478(13) 0.0357(6) Uani 1 1 d . . . . .
H32A H 0.4293 0.1512 0.4452 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5765(2) 0.05189(10) 0.41849(13) 0.0349(6) Uani 1 1 d . . . . .
H36A H 0.5991 0.0328 0.3836 0.042 Uiso 1 1 calc R U . . .
C102 C 0.1679(2) 0.28408(9) 0.32681(12) 0.0290(5) Uani 1 1 d . . . . .
C12 C 0.3895(2) 0.09980(11) 0.09856(13) 0.0401(6) Uani 1 1 d . . . . .
H12A H 0.3720 0.1346 0.0881 0.048 Uiso 1 1 calc R U . . .
C103 C 0.1897(2) 0.31355(9) 0.26806(13) 0.0296(5) Uani 1 1 d . . . . .
C21 C 0.6796(2) 0.11210(9) 0.30966(12) 0.0288(5) Uani 1 1 d . . . . .
C34 C 0.5773(2) 0.06323(12) 0.53496(15) 0.0459(7) Uani 1 1 d . . . . .
H34A H 0.6009 0.0524 0.5800 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1596(2) 0.01043(10) 0.23371(17) 0.0442(7) Uani 1 1 d . . . . .
H45A H 0.1270 -0.0048 0.1921 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5104(2) 0.10597(12) 0.52047(14) 0.0418(7) Uani 1 1 d . . . . .
H33A H 0.4875 0.1247 0.5556 0.050 Uiso 1 1 calc R U . . .
C101 C 0.2522(2) 0.25054(9) 0.35013(12) 0.0275(5) Uani 1 1 d . . . . .
C413 C 0.1391(2) 0.40327(10) 0.23290(14) 0.0360(6) Uani 1 1 d . . . . .
H41A H 0.2176 0.4123 0.2460 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8583(2) 0.13436(11) 0.38211(15) 0.0435(7) Uani 1 1 d . . . . .
H25A H 0.8986 0.1532 0.4191 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6618(2) 0.15586(11) 0.10785(14) 0.0396(6) Uani 1 1 d . . . . .
H6A H 0.6052 0.1342 0.0794 0.059 Uiso 1 1 calc R U . . .
H6B H 0.7039 0.1356 0.1450 0.059 Uiso 1 1 calc R U . . .
H6C H 0.7156 0.1696 0.0814 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7403(2) 0.13834(10) 0.36434(14) 0.0369(6) Uani 1 1 d . . . . .
H26A H 0.7002 0.1594 0.3900 0.044 Uiso 1 1 calc R U . . .
C312 C 0.0781(2) 0.34383(10) 0.39578(14) 0.0379(6) Uani 1 1 d . . . . .
H31A H 0.1466 0.3634 0.4020 0.045 Uiso 1 1 calc R U . . .
B1 B 0.4962(2) 0.12813(11) 0.21485(14) 0.0280(6) Uani 1 1 d . . . . .
C24 C 0.9175(2) 0.10307(11) 0.34609(16) 0.0446(7) Uani 1 1 d . . . . .
H24A H 0.9981 0.0994 0.3592 0.053 Uiso 1 1 calc R U . . .
C22 C 0.7417(2) 0.08236(11) 0.27207(14) 0.0383(6) Uani 1 1 d . . . . .
H22A H 0.7026 0.0655 0.2330 0.046 Uiso 1 1 calc R U . . .
C104 C 0.2934(2) 0.30175(9) 0.25341(13) 0.0314(6) Uani 1 1 d . . . . .
C53 C 0.0010(2) 0.16680(10) 0.19887(15) 0.0413(7) Uani 1 1 d . . . . .
H53A H -0.0672 0.1540 0.2106 0.050 Uiso 1 1 calc R U . . .
C46 C 0.2309(2) 0.05262(10) 0.23577(14) 0.0362(6) Uani 1 1 d . . . . .
H46A H 0.2473 0.0660 0.1953 0.043 Uiso 1 1 calc R U . . .
C212 C 0.1736(2) 0.18248(10) 0.41443(13) 0.0341(6) Uani 1 1 d . . . . .
H21C H 0.1225 0.1735 0.3743 0.041 Uiso 1 1 calc R U . . .
C315 C -0.1214(2) 0.28769(12) 0.37872(16) 0.0479(7) Uani 1 1 d . . . . .
H31B H -0.1900 0.2683 0.3729 0.058 Uiso 1 1 calc R U . . .
C411 C -0.0093(2) 0.34091(10) 0.21743(13) 0.0363(6) Uani 1 1 d . . . . .
H41B H -0.0337 0.3065 0.2190 0.044 Uiso 1 1 calc R U . . .
C313 C -0.0133(3) 0.36064(11) 0.42301(15) 0.0457(7) Uani 1 1 d . . . . .
H31C H -0.0069 0.3914 0.4481 0.055 Uiso 1 1 calc R U . . .
C214 C 0.2409(2) 0.16858(11) 0.53135(14) 0.0403(6) Uani 1 1 d . . . . .
H21D H 0.2382 0.1503 0.5713 0.048 Uiso 1 1 calc R U . . .
C215 C 0.3178(2) 0.20813(11) 0.53187(13) 0.0396(6) Uani 1 1 d . . . . .
H21E H 0.3674 0.2173 0.5725 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4916(2) 0.24284(11) 0.07339(14) 0.0401(6) Uani 1 1 d . . . . .
H5A H 0.4383 0.2184 0.0476 0.060 Uiso 1 1 calc R U . . .
H5B H 0.5371 0.2592 0.0439 0.060 Uiso 1 1 calc R U . . .
H5C H 0.4484 0.2689 0.0925 0.060 Uiso 1 1 calc R U . . .
C35 C 0.6099(2) 0.03614(11) 0.48402(14) 0.0428(7) Uani 1 1 d . . . . .
H35A H 0.6558 0.0064 0.4939 0.051 Uiso 1 1 calc R U . . .
C513 C 0.4955(3) 0.36519(11) 0.15644(17) 0.0507(8) Uani 1 1 d . . . . .
H51A H 0.5731 0.3760 0.1639 0.061 Uiso 1 1 calc R U . . .
C512 C 0.4537(2) 0.34065(10) 0.20729(15) 0.0409(7) Uani 1 1 d . . . . .
H51B H 0.5034 0.3342 0.2489 0.049 Uiso 1 1 calc R U . . .
C314 C -0.1130(3) 0.33309(12) 0.41397(16) 0.0483(8) Uani 1 1 d . . . . .
H31D H -0.1762 0.3451 0.4318 0.058 Uiso 1 1 calc R U . . .
C112 C 0.5508(2) 0.25181(12) 0.39559(14) 0.0407(7) Uani 1 1 d . . . . .
H11A H 0.5555 0.2175 0.3813 0.049 Uiso 1 1 calc R U . . .
C316 C -0.0297(2) 0.27055(11) 0.35195(14) 0.0393(6) Uani 1 1 d . . . . .
H31E H -0.0357 0.2392 0.3282 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4785(2) 0.03568(10) 0.17394(15) 0.0393(6) Uani 1 1 d . . . . .
H16A H 0.5226 0.0260 0.2161 0.047 Uiso 1 1 calc R U . . .
C414 C 0.0593(3) 0.44054(10) 0.20942(15) 0.0432(7) Uani 1 1 d . . . . .
H41C H 0.0834 0.4748 0.2057 0.052 Uiso 1 1 calc R U . . .
C416 C -0.0887(3) 0.37840(11) 0.19513(14) 0.0423(7) Uani 1 1 d . . . . .
H41D H -0.1674 0.3697 0.1822 0.051 Uiso 1 1 calc R U . . .
C514 C 0.4253(3) 0.37404(11) 0.09510(17) 0.0542(9) Uani 1 1 d . . . . .
H51C H 0.4544 0.3909 0.0606 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8592(2) 0.07715(12) 0.29100(16) 0.0451(7) Uani 1 1 d . . . . .
H23A H 0.8998 0.0557 0.2660 0.054 Uiso 1 1 calc R U . . .
B2 B 0.3555(2) 0.26102(10) 0.30904(14) 0.0288(6) Uani 1 1 d . . . . .
C516 C 0.2702(3) 0.33420(10) 0.13531(14) 0.0420(7) Uani 1 1 d . . . . .
H51D H 0.1924 0.3236 0.1273 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1834(2) 0.01261(11) 0.35234(17) 0.0471(7) Uani 1 1 d . . . . .
H43A H 0.1671 -0.0012 0.3926 0.056 Uiso 1 1 calc R U . . .
C415 C -0.0548(3) 0.42820(11) 0.19143(15) 0.0462(7) Uani 1 1 d . . . . .
H41E H -0.1099 0.4540 0.1765 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1364(2) -0.00920(11) 0.29279(18) 0.0495(8) Uani 1 1 d . . . . .
H44A H 0.0876 -0.0380 0.2917 0.059 Uiso 1 1 calc R U . . .
C55 C 0.0933(2) 0.21562(11) 0.12595(15) 0.0428(7) Uani 1 1 d . . . . .
H55A H 0.0889 0.2361 0.0871 0.051 Uiso 1 1 calc R U . . .
C515 C 0.3131(3) 0.35822(12) 0.08436(16) 0.0521(8) Uani 1 1 d . . . . .
H51E H 0.2647 0.3637 0.0421 0.062 Uiso 1 1 calc R U . . .
C116 C 0.4630(3) 0.33310(11) 0.38371(16) 0.0491(8) Uani 1 1 d . . . . .
H11B H 0.4058 0.3557 0.3615 0.059 Uiso 1 1 calc R U . . .
C54 C -0.0050(2) 0.19620(11) 0.14212(16) 0.0460(7) Uani 1 1 d . . . . .
H54A H -0.0771 0.2030 0.1143 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4384(3) -0.00172(11) 0.12770(17) 0.0549(8) Uani 1 1 d . . . . .
H15A H 0.4555 -0.0366 0.1377 0.066 Uiso 1 1 calc R U . . .
C113 C 0.6319(3) 0.26935(15) 0.44915(16) 0.0570(9) Uani 1 1 d . . . . .
H11C H 0.6901 0.2471 0.4713 0.068 Uiso 1 1 calc R U . . .
C115 C 0.5440(3) 0.35113(14) 0.43667(19) 0.0654(11) Uani 1 1 d . . . . .
H11D H 0.5419 0.3858 0.4501 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3481(3) 0.06272(13) 0.05200(16) 0.0598(9) Uani 1 1 d . . . . .
H13A H 0.3025 0.0719 0.0101 0.072 Uiso 1 1 calc R U . . .
C114 C 0.6278(3) 0.31893(17) 0.47007(18) 0.0679(11) Uani 1 1 d . . . . .
H11E H 0.6822 0.3310 0.5072 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3736(4) 0.01199(13) 0.06705(19) 0.0681(10) Uani 1 1 d . . . . .
H14A H 0.3459 -0.0136 0.0350 0.082 Uiso 1 1 calc R U . . .
O1 O -0.1240(5) -0.00498(16) 0.1383(2) 0.1023(15) Uani 0.745(5) 1 d D . P A 1
C901 C -0.0335(9) 0.0533(4) 0.0760(5) 0.147(2) Uani 0.745(5) 1 d D . P A 1
H90A H -0.0485 0.0723 0.0337 0.221 Uiso 0.745(5) 1 calc R U P A 1
H90B H 0.0311 0.0300 0.0763 0.221 Uiso 0.745(5) 1 calc R U P A 1
H90C H -0.0148 0.0773 0.1134 0.221 Uiso 0.745(5) 1 calc R U P A 1
C902 C -0.1331(9) 0.0246(4) 0.0824(4) 0.128(2) Uani 0.745(5) 1 d D . P A 1
H90D H -0.1974 0.0487 0.0816 0.153 Uiso 0.745(5) 1 calc R U P A 1
H90E H -0.1535 0.0022 0.0427 0.153 Uiso 0.745(5) 1 calc R U P A 1
C903 C -0.2054(9) -0.0388(5) 0.1485(4) 0.128(2) Uani 0.745(5) 1 d D . P A 1
H90F H -0.2771 -0.0192 0.1467 0.153 Uiso 0.745(5) 1 calc R U P A 1
H90G H -0.2188 -0.0622 0.1096 0.153 Uiso 0.745(5) 1 calc R U P A 1
C904 C -0.1920(12) -0.0680(5) 0.2034(5) 0.147(2) Uani 0.745(5) 1 d D . P A 1
H90H H -0.2607 -0.0889 0.2021 0.221 Uiso 0.745(5) 1 calc R U P A 1
H90I H -0.1803 -0.0462 0.2432 0.221 Uiso 0.745(5) 1 calc R U P A 1
H90J H -0.1253 -0.0902 0.2050 0.221 Uiso 0.745(5) 1 calc R U P A 1
O1A O -0.1519(14) -0.0121(5) 0.0916(7) 0.1023(15) Uani 0.255(5) 1 d D . P A 2
C911 C -0.100(3) 0.0649(9) 0.0489(12) 0.147(2) Uani 0.255(5) 1 d D . P A 2
H91A H -0.0872 0.1011 0.0601 0.221 Uiso 0.255(5) 1 calc R U P A 2
H91B H -0.1685 0.0613 0.0138 0.221 Uiso 0.255(5) 1 calc R U P A 2
H91C H -0.0334 0.0512 0.0329 0.221 Uiso 0.255(5) 1 calc R U P A 2
C912 C -0.116(3) 0.0375(7) 0.1070(10) 0.128(2) Uani 0.255(5) 1 d D . P A 2
H91D H -0.0424 0.0368 0.1398 0.153 Uiso 0.255(5) 1 calc R U P A 2
H91E H -0.1730 0.0554 0.1280 0.153 Uiso 0.255(5) 1 calc R U P A 2
C913 C -0.2290(19) -0.0300(12) 0.1284(13) 0.128(2) Uani 0.255(5) 1 d D . P A 2
H91F H -0.2729 -0.0004 0.1399 0.153 Uiso 0.255(5) 1 calc R U P A 2
H91G H -0.2839 -0.0522 0.0986 0.153 Uiso 0.255(5) 1 calc R U P A 2
C914 C -0.192(4) -0.0559(16) 0.1848(15) 0.147(2) Uani 0.255(5) 1 d D . P A 2
H91H H -0.2584 -0.0669 0.2036 0.221 Uiso 0.255(5) 1 calc R U P A 2
H91I H -0.1430 -0.0339 0.2171 0.221 Uiso 0.255(5) 1 calc R U P A 2
H91J H -0.1490 -0.0858 0.1752 0.221 Uiso 0.255(5) 1 calc R U P A 2
O2 O 0.4862(5) 0.5291(3) 0.0068(3) 0.0963(19) Uani 0.5 1 d D . P . .
C951 C 0.6438(6) 0.4748(2) 0.0820(3) 0.136(2) Uani 1 1 d . . . . .
H95A H 0.7247 0.4743 0.0783 0.205 Uiso 1 1 calc R U . B 1
H95B H 0.6123 0.4402 0.0760 0.205 Uiso 1 1 calc R U . B 1
H95C H 0.6369 0.4876 0.1263 0.205 Uiso 1 1 calc R U . B 1
C952 C 0.5854(7) 0.5055(3) 0.0346(4) 0.154(3) Uani 0.5 1 d D . P C 1
H95D H 0.6024 0.4883 -0.0056 0.185 Uiso 0.5 1 calc R U P C 1
H95E H 0.6372 0.5354 0.0407 0.185 Uiso 0.5 1 calc R U P C 1
C953 C 0.5854(7) 0.5055(3) 0.0346(4) 0.154(3) Uani 0.5 1 d . . P C 2
H95F H 0.6375 0.5234 0.0098 0.185 Uiso 0.5 1 calc R U P C 2
H95G H 0.5401 0.5310 0.0542 0.185 Uiso 0.5 1 calc R U P C 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'
Si Si 0.0817 0.0704 '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
N1 Si1 C5 107.20(11) . .
N1 Si1 C6 108.34(11) . .
C5 Si1 C6 110.88(13) . .
N1 Si1 C7 105.53(11) . .
C5 Si1 C7 115.01(13) . .
C6 Si1 C7 109.53(13) . .
N2 N1 B1 121.39(19) . .
N2 N1 Si1 109.95(14) . .
B1 N1 Si1 124.27(16) . .
N3 N2 N1 119.06(19) . .
N2 N3 C4 124.22(19) . .
N2 N3 B2 113.75(18) . .
C4 N3 B2 120.12(17) . .
C112 C111 C116 116.1(3) . .
C112 C111 B2 123.4(2) . .
C116 C111 B2 119.8(3) . .
C46 C41 C42 118.8(2) . .
C46 C41 C3 120.5(2) . .
C42 C41 C3 120.6(2) . .
C3 C4 N3 122.4(2) . .
C3 C4 C51 126.8(2) . .
N3 C4 C51 110.52(19) . .
C32 C31 C36 118.2(2) . .
C32 C31 C2 122.5(2) . .
C36 C31 C2 119.3(2) . .
C212 C217 C216 117.1(2) . .
C212 C217 C101 120.5(2) . .
C216 C217 C101 122.3(2) . .
C516 C511 C512 117.6(2) . .
C516 C511 C104 122.1(2) . .
C512 C511 C104 120.2(3) . .
C312 C211 C316 118.4(2) . .
C312 C211 C102 118.9(2) . .
C316 C211 C102 122.6(2) . .
C55 C56 C51 120.7(2) . .
C55 C56 H56A 119.7 . .
C51 C56 H56A 119.7 . .
C16 C11 C12 117.1(2) . .
C16 C11 B1 120.9(2) . .
C12 C11 B1 121.9(2) . .
C56 C51 C52 118.2(2) . .
C56 C51 C4 119.4(2) . .
C52 C51 C4 122.4(2) . .
C2 C1 C21 124.7(2) . .
C2 C1 B1 115.4(2) . .
C21 C1 B1 119.9(2) . .
C53 C52 C51 120.8(2) . .
C53 C52 H52A 119.6 . .
C51 C52 H52A 119.6 . .
C413 C412 C411 117.9(2) . .
C413 C412 C103 121.1(2) . .
C411 C412 C103 120.8(2) . .
C215 C216 C217 120.9(2) . .
C215 C216 H21A 119.6 . .
C217 C216 H21A 119.6 . .
C1 C2 C31 125.0(2) . .
C1 C2 C3 112.5(2) . .
C31 C2 C3 122.1(2) . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C43 C42 C41 119.9(3) . .
C43 C42 H42A 120.1 . .
C41 C42 H42A 120.1 . .
C4 C3 C2 121.7(2) . .
C4 C3 C41 122.1(2) . .
C2 C3 C41 115.65(19) . .
C214 C213 C212 120.1(3) . .
C214 C213 H21B 120.0 . .
C212 C213 H21B 120.0 . .
C31 C32 C33 120.9(3) . .
C31 C32 H32A 119.5 . .
C33 C32 H32A 119.5 . .
C35 C36 C31 120.7(3) . .
C35 C36 H36A 119.7 . .
C31 C36 H36A 119.7 . .
C101 C102 C103 112.9(2) . .
C101 C102 C211 126.8(2) . .
C103 C102 C211 119.6(2) . .
C13 C12 C11 121.5(3) . .
C13 C12 H12A 119.2 . .
C11 C12 H12A 119.2 . .
C104 C103 C412 129.1(2) . .
C104 C103 C102 111.4(2) . .
C412 C103 C102 119.4(2) . .
C26 C21 C22 117.9(2) . .
C26 C21 C1 121.8(2) . .
C22 C21 C1 120.3(2) . .
C33 C34 C35 119.7(3) . .
C33 C34 H34A 120.1 . .
C35 C34 H34A 120.1 . .
C44 C45 C46 119.5(3) . .
C44 C45 H45A 120.3 . .
C46 C45 H45A 120.3 . .
C34 C33 C32 120.1(3) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C102 C101 C217 120.3(2) . .
C102 C101 B2 106.9(2) . .
C217 C101 B2 131.0(2) . .
C414 C413 C412 120.9(3) . .
C414 C413 H41A 119.5 . .
C412 C413 H41A 119.5 . .
C24 C25 C26 120.1(3) . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C25 C26 C21 121.1(3) . .
C25 C26 H26A 119.4 . .
C21 C26 H26A 119.4 . .
C313 C312 C211 120.8(3) . .
C313 C312 H31A 119.6 . .
C211 C312 H31A 119.6 . .
N1 B1 C11 120.6(2) . .
N1 B1 C1 114.2(2) . .
C11 B1 C1 124.6(2) . .
C23 C24 C25 119.8(3) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C23 C22 C21 120.9(3) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C103 C104 C511 123.5(2) . .
C103 C104 B2 107.8(2) . .
C511 C104 B2 128.6(2) . .
C54 C53 C52 120.0(3) . .
C54 C53 H53A 120.0 . .
C52 C53 H53A 120.0 . .
C41 C46 C45 120.7(3) . .
C41 C46 H46A 119.6 . .
C45 C46 H46A 119.6 . .
C213 C212 C217 121.9(2) . .
C213 C212 H21C 119.0 . .
C217 C212 H21C 119.0 . .
C314 C315 C316 120.0(3) . .
C314 C315 H31B 120.0 . .
C316 C315 H31B 120.0 . .
C416 C411 C412 120.8(3) . .
C416 C411 H41B 119.6 . .
C412 C411 H41B 119.6 . .
C314 C313 C312 120.3(3) . .
C314 C313 H31C 119.8 . .
C312 C313 H31C 119.8 . .
C213 C214 C215 119.4(3) . .
C213 C214 H21D 120.3 . .
C215 C214 H21D 120.3 . .
C214 C215 C216 120.6(3) . .
C214 C215 H21E 119.7 . .
C216 C215 H21E 119.7 . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C34 C35 C36 120.3(3) . .
C34 C35 H35A 119.8 . .
C36 C35 H35A 119.8 . .
C514 C513 C512 120.7(3) . .
C514 C513 H51A 119.6 . .
C512 C513 H51A 119.6 . .
C513 C512 C511 120.6(3) . .
C513 C512 H51B 119.7 . .
C511 C512 H51B 119.7 . .
C313 C314 C315 119.8(3) . .
C313 C314 H31D 120.1 . .
C315 C314 H31D 120.1 . .
C113 C112 C111 122.4(3) . .
C113 C112 H11A 118.8 . .
C111 C112 H11A 118.8 . .
C315 C316 C211 120.7(3) . .
C315 C316 H31E 119.6 . .
C211 C316 H31E 119.6 . .
C15 C16 C11 122.0(3) . .
C15 C16 H16A 119.0 . .
C11 C16 H16A 119.0 . .
C415 C414 C413 120.2(3) . .
C415 C414 H41C 119.9 . .
C413 C414 H41C 119.9 . .
C415 C416 C411 120.5(3) . .
C415 C416 H41D 119.8 . .
C411 C416 H41D 119.8 . .
C515 C514 C513 119.5(3) . .
C515 C514 H51C 120.3 . .
C513 C514 H51C 120.3 . .
C24 C23 C22 120.0(3) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C111 B2 C104 115.6(2) . .
C111 B2 C101 107.1(2) . .
C104 B2 C101 100.44(19) . .
C111 B2 N3 109.96(19) . .
C104 B2 N3 109.6(2) . .
C101 B2 N3 113.99(19) . .
C515 C516 C511 121.4(3) . .
C515 C516 H51D 119.3 . .
C511 C516 H51D 119.3 . .
C44 C43 C42 120.9(3) . .
C44 C43 H43A 119.5 . .
C42 C43 H43A 119.5 . .
C416 C415 C414 119.6(3) . .
C416 C415 H41E 120.2 . .
C414 C415 H41E 120.2 . .
C43 C44 C45 120.2(3) . .
C43 C44 H44A 119.9 . .
C45 C44 H44A 119.9 . .
C54 C55 C56 120.3(3) . .
C54 C55 H55A 119.8 . .
C56 C55 H55A 119.8 . .
C514 C515 C516 120.1(3) . .
C514 C515 H51E 119.9 . .
C516 C515 H51E 119.9 . .
C115 C116 C111 121.9(3) . .
C115 C116 H11B 119.1 . .
C111 C116 H11B 119.1 . .
C55 C54 C53 120.0(3) . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C14 C15 C16 119.3(3) . .
C14 C15 H15A 120.4 . .
C16 C15 H15A 120.4 . .
C114 C113 C112 119.8(4) . .
C114 C113 H11C 120.1 . .
C112 C113 H11C 120.1 . .
C114 C115 C116 120.2(3) . .
C114 C115 H11D 119.9 . .
C116 C115 H11D 119.9 . .
C12 C13 C14 119.3(3) . .
C12 C13 H13A 120.3 . .
C14 C13 H13A 120.3 . .
C113 C114 C115 119.4(3) . .
C113 C114 H11E 120.3 . .
C115 C114 H11E 120.3 . .
C15 C14 C13 120.8(3) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
C903 O1 C902 123.6(6) . .
C902 C901 H90A 109.5 . .
C902 C901 H90B 109.5 . .
H90A C901 H90B 109.5 . .
C902 C901 H90C 109.5 . .
H90A C901 H90C 109.5 . .
H90B C901 H90C 109.5 . .
O1 C902 C901 116.2(8) . .
O1 C902 H90D 108.2 . .
C901 C902 H90D 108.2 . .
O1 C902 H90E 108.2 . .
C901 C902 H90E 108.2 . .
H90D C902 H90E 107.4 . .
C904 C903 O1 121.8(8) . .
C904 C903 H90F 106.9 . .
O1 C903 H90F 106.9 . .
C904 C903 H90G 106.9 . .
O1 C903 H90G 106.9 . .
H90F C903 H90G 106.7 . .
C903 C904 H90H 109.5 . .
C903 C904 H90I 109.5 . .
H90H C904 H90I 109.5 . .
C903 C904 H90J 109.5 . .
H90H C904 H90J 109.5 . .
H90I C904 H90J 109.5 . .
C913 O1A C912 114.2(15) . .
C912 C911 H91A 109.5 . .
C912 C911 H91B 109.5 . .
H91A C911 H91B 109.5 . .
C912 C911 H91C 109.5 . .
H91A C911 H91C 109.5 . .
H91B C911 H91C 109.5 . .
O1A C912 C911 111.7(14) . .
O1A C912 H91D 109.3 . .
C911 C912 H91D 109.3 . .
O1A C912 H91E 109.3 . .
C911 C912 H91E 109.3 . .
H91D C912 H91E 107.9 . .
C914 C913 O1A 120.2(18) . .
C914 C913 H91F 107.3 . .
O1A C913 H91F 107.3 . .
C914 C913 H91G 107.3 . .
O1A C913 H91G 107.3 . .
H91F C913 H91G 106.9 . .
C913 C914 H91H 109.5 . .
C913 C914 H91I 109.5 . .
H91H C914 H91I 109.5 . .
C913 C914 H91J 109.5 . .
H91H C914 H91J 109.5 . .
H91I C914 H91J 109.5 . .
C952 O2 C952 109.5(7) . 3_665
C952 C951 H95A 109.5 . .
C952 C951 H95B 109.5 . .
H95A C951 H95B 109.5 . .
C952 C951 H95C 109.5 . .
H95A C951 H95C 109.5 . .
H95B C951 H95C 109.5 . .
C951 C952 O2 149.5(8) . .
C951 C952 O2 102.4(8) . 3_665
O2 C952 O2 70.5(7) . 3_665
C951 C952 H95D 99.3 . .
O2 C952 H95D 99.3 . .
O2 C952 H95D 53.6 3_665 .
C951 C952 H95E 99.3 . .
O2 C952 H95E 99.3 . .
O2 C952 H95E 150.9 3_665 .
H95D C952 H95E 104.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 N1 1.829(2) .
Si1 C5 1.843(3) .
Si1 C6 1.849(3) .
Si1 C7 1.853(3) .
N1 N2 1.340(3) .
N1 B1 1.477(3) .
N2 N3 1.284(3) .
N3 C4 1.467(3) .
N3 B2 1.642(3) .
C111 C112 1.391(4) .
C111 C116 1.396(4) .
C111 B2 1.608(4) .
C41 C46 1.386(4) .
C41 C42 1.393(4) .
C41 C3 1.504(3) .
C4 C3 1.356(3) .
C4 C51 1.495(3) .
C31 C32 1.382(4) .
C31 C36 1.391(3) .
C31 C2 1.482(3) .
C217 C212 1.391(3) .
C217 C216 1.398(4) .
C217 C101 1.487(3) .
C511 C516 1.393(4) .
C511 C512 1.400(4) .
C511 C104 1.481(3) .
C211 C312 1.389(4) .
C211 C316 1.389(4) .
C211 C102 1.489(3) .
C56 C55 1.386(4) .
C56 C51 1.389(3) .
C56 H56A 0.9500 .
C11 C16 1.396(4) .
C11 C12 1.398(4) .
C11 B1 1.544(4) .
C51 C52 1.396(3) .
C1 C2 1.353(3) .
C1 C21 1.490(3) .
C1 B1 1.574(4) .
C52 C53 1.382(4) .
C52 H52A 0.9500 .
C412 C413 1.388(3) .
C412 C411 1.392(4) .
C412 C103 1.481(3) .
C216 C215 1.388(4) .
C216 H21A 0.9500 .
C2 C3 1.503(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C42 C43 1.385(4) .
C42 H42A 0.9500 .
C213 C214 1.372(4) .
C213 C212 1.386(4) .
C213 H21B 0.9500 .
C32 C33 1.385(4) .
C32 H32A 0.9500 .
C36 C35 1.380(4) .
C36 H36A 0.9500 .
C102 C101 1.350(3) .
C102 C103 1.488(3) .
C12 C13 1.381(4) .
C12 H12A 0.9500 .
C103 C104 1.360(3) .
C21 C26 1.388(4) .
C21 C22 1.399(4) .
C34 C33 1.373(4) .
C34 C35 1.373(4) .
C34 H34A 0.9500 .
C45 C44 1.385(4) .
C45 C46 1.390(4) .
C45 H45A 0.9500 .
C33 H33A 0.9500 .
C101 B2 1.638(3) .
C413 C414 1.382(4) .
C413 H41A 0.9500 .
C25 C24 1.380(4) .
C25 C26 1.384(4) .
C25 H25A 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C26 H26A 0.9500 .
C312 C313 1.384(4) .
C312 H31A 0.9500 .
C24 C23 1.379(4) .
C24 H24A 0.9500 .
C22 C23 1.383(4) .
C22 H22A 0.9500 .
C104 B2 1.627(4) .
C53 C54 1.380(4) .
C53 H53A 0.9500 .
C46 H46A 0.9500 .
C212 H21C 0.9500 .
C315 C314 1.384(4) .
C315 C316 1.384(4) .
C315 H31B 0.9500 .
C411 C416 1.378(4) .
C411 H41B 0.9500 .
C313 C314 1.371(4) .
C313 H31C 0.9500 .
C214 C215 1.381(4) .
C214 H21D 0.9500 .
C215 H21E 0.9500 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C35 H35A 0.9500 .
C513 C514 1.382(5) .
C513 C512 1.390(4) .
C513 H51A 0.9500 .
C512 H51B 0.9500 .
C314 H31D 0.9500 .
C112 C113 1.388(4) .
C112 H11A 0.9500 .
C316 H31E 0.9500 .
C16 C15 1.379(4) .
C16 H16A 0.9500 .
C414 C415 1.374(4) .
C414 H41C 0.9500 .
C416 C415 1.373(4) .
C416 H41D 0.9500 .
C514 C515 1.374(5) .
C514 H51C 0.9500 .
C23 H23A 0.9500 .
C516 C515 1.392(4) .
C516 H51D 0.9500 .
C43 C44 1.360(4) .
C43 H43A 0.9500 .
C415 H41E 0.9500 .
C44 H44A 0.9500 .
C55 C54 1.372(4) .
C55 H55A 0.9500 .
C515 H51E 0.9500 .
C116 C115 1.384(5) .
C116 H11B 0.9500 .
C54 H54A 0.9500 .
C15 C14 1.372(5) .
C15 H15A 0.9500 .
C113 C114 1.372(5) .
C113 H11C 0.9500 .
C115 C114 1.381(6) .
C115 H11D 0.9500 .
C13 C14 1.386(5) .
C13 H13A 0.9500 .
C114 H11E 0.9500 .
C14 H14A 0.9500 .
O1 C903 1.359(8) .
O1 C902 1.364(8) .
C901 C902 1.432(10) .
C901 H90A 0.9800 .
C901 H90B 0.9800 .
C901 H90C 0.9800 .
C902 H90D 0.9900 .
C902 H90E 0.9900 .
C903 C904 1.338(8) .
C903 H90F 0.9900 .
C903 H90G 0.9900 .
C904 H90H 0.9800 .
C904 H90I 0.9800 .
C904 H90J 0.9800 .
O1A C913 1.374(12) .
O1A C912 1.388(11) .
C911 C912 1.428(12) .
C911 H91A 0.9800 .
C911 H91B 0.9800 .
C911 H91C 0.9800 .
C912 H91D 0.9900 .
C912 H91E 0.9900 .
C913 C914 1.331(12) .
C913 H91F 0.9900 .
C913 H91G 0.9900 .
C914 H91H 0.9800 .
C914 H91I 0.9800 .
C914 H91J 0.9800 .
O2 C952 1.356(7) .
O2 C953 1.408(7) 3_665
O2 C952 1.408(7) 3_665
C951 C952 1.341(8) .
C951 H95A 0.9800 .
C951 H95B 0.9800 .
C951 H95C 0.9800 .
C952 O2 1.408(7) 3_665
C952 H95D 0.9900 .
C952 H95E 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_4
C5 Si1 N1 N2 -79.02(18) . .
C6 Si1 N1 N2 161.27(16) . .
C7 Si1 N1 N2 44.03(18) . .
C5 Si1 N1 B1 124.4(2) . .
C6 Si1 N1 B1 4.7(2) . .
C7 Si1 N1 B1 -112.6(2) . .
B1 N1 N2 N3 -34.6(3) . .
Si1 N1 N2 N3 167.96(16) . .
N1 N2 N3 C4 -6.6(3) . .
N1 N2 N3 B2 -170.81(19) . .
N2 N3 C4 C3 86.0(3) . .
B2 N3 C4 C3 -110.7(3) . .
N2 N3 C4 C51 -100.3(2) . .
B2 N3 C4 C51 63.0(3) . .
C55 C56 C51 C52 -1.3(4) . .
C55 C56 C51 C4 179.4(2) . .
C3 C4 C51 C56 -145.9(3) . .
N3 C4 C51 C56 40.7(3) . .
C3 C4 C51 C52 34.9(4) . .
N3 C4 C51 C52 -138.5(2) . .
C56 C51 C52 C53 0.5(4) . .
C4 C51 C52 C53 179.8(2) . .
C212 C217 C216 C215 1.1(4) . .
C101 C217 C216 C215 177.9(2) . .
C21 C1 C2 C31 -10.1(4) . .
B1 C1 C2 C31 172.6(2) . .
C21 C1 C2 C3 177.0(2) . .
B1 C1 C2 C3 -0.3(3) . .
C32 C31 C2 C1 132.0(3) . .
C36 C31 C2 C1 -47.3(3) . .
C32 C31 C2 C3 -55.7(3) . .
C36 C31 C2 C3 125.0(2) . .
C46 C41 C42 C43 -0.8(4) . .
C3 C41 C42 C43 -179.5(2) . .
N3 C4 C3 C2 -14.4(3) . .
C51 C4 C3 C2 172.9(2) . .
N3 C4 C3 C41 174.0(2) . .
C51 C4 C3 C41 1.3(4) . .
C1 C2 C3 C4 -57.3(3) . .
C31 C2 C3 C4 129.5(2) . .
C1 C2 C3 C41 114.8(2) . .
C31 C2 C3 C41 -58.4(3) . .
C46 C41 C3 C4 57.7(3) . .
C42 C41 C3 C4 -123.6(3) . .
C46 C41 C3 C2 -114.4(3) . .
C42 C41 C3 C2 64.3(3) . .
C36 C31 C32 C33 1.6(4) . .
C2 C31 C32 C33 -177.8(2) . .
C32 C31 C36 C35 -1.4(4) . .
C2 C31 C36 C35 178.0(2) . .
C312 C211 C102 C101 99.2(3) . .
C316 C211 C102 C101 -84.4(3) . .
C312 C211 C102 C103 -70.4(3) . .
C316 C211 C102 C103 105.9(3) . .
C16 C11 C12 C13 -0.7(4) . .
B1 C11 C12 C13 -175.8(3) . .
C413 C412 C103 C104 -52.6(4) . .
C411 C412 C103 C104 132.1(3) . .
C413 C412 C103 C102 121.7(3) . .
C411 C412 C103 C102 -53.5(3) . .
C101 C102 C103 C104 -3.3(3) . .
C211 C102 C103 C104 167.7(2) . .
C101 C102 C103 C412 -178.6(2) . .
C211 C102 C103 C412 -7.6(3) . .
C2 C1 C21 C26 -47.1(4) . .
B1 C1 C21 C26 130.1(3) . .
C2 C1 C21 C22 134.6(3) . .
B1 C1 C21 C22 -48.2(3) . .
C35 C34 C33 C32 -0.2(4) . .
C31 C32 C33 C34 -0.8(4) . .
C103 C102 C101 C217 173.3(2) . .
C211 C102 C101 C217 3.0(4) . .
C103 C102 C101 B2 7.1(3) . .
C211 C102 C101 B2 -163.1(2) . .
C212 C217 C101 C102 73.1(3) . .
C216 C217 C101 C102 -103.6(3) . .
C212 C217 C101 B2 -124.6(3) . .
C216 C217 C101 B2 58.7(4) . .
C411 C412 C413 C414 0.6(4) . .
C103 C412 C413 C414 -174.8(2) . .
C24 C25 C26 C21 -1.4(4) . .
C22 C21 C26 C25 -1.4(4) . .
C1 C21 C26 C25 -179.7(2) . .
C316 C211 C312 C313 -1.0(4) . .
C102 C211 C312 C313 175.5(2) . .
N2 N1 B1 C11 143.6(2) . .
Si1 N1 B1 C11 -62.3(3) . .
N2 N1 B1 C1 -44.4(3) . .
Si1 N1 B1 C1 109.6(2) . .
C16 C11 B1 N1 164.9(2) . .
C12 C11 B1 N1 -20.2(4) . .
C16 C11 B1 C1 -6.1(4) . .
C12 C11 B1 C1 168.8(2) . .
C2 C1 B1 N1 97.3(2) . .
C21 C1 B1 N1 -80.2(3) . .
C2 C1 B1 C11 -91.2(3) . .
C21 C1 B1 C11 91.4(3) . .
C26 C25 C24 C23 2.2(4) . .
C26 C21 C22 C23 3.4(4) . .
C1 C21 C22 C23 -178.2(2) . .
C412 C103 C104 C511 -4.8(4) . .
C102 C103 C104 C511 -179.5(2) . .
C412 C103 C104 B2 172.4(2) . .
C102 C103 C104 B2 -2.3(3) . .
C516 C511 C104 C103 -41.5(4) . .
C512 C511 C104 C103 137.2(3) . .
C516 C511 C104 B2 142.0(3) . .
C512 C511 C104 B2 -39.4(4) . .
C51 C52 C53 C54 0.8(4) . .
C42 C41 C46 C45 0.8(4) . .
C3 C41 C46 C45 179.5(2) . .
C44 C45 C46 C41 -0.3(4) . .
C214 C213 C212 C217 0.5(4) . .
C216 C217 C212 C213 -1.3(4) . .
C101 C217 C212 C213 -178.2(2) . .
C413 C412 C411 C416 -1.7(4) . .
C103 C412 C411 C416 173.7(2) . .
C211 C312 C313 C314 -0.5(4) . .
C212 C213 C214 C215 0.6(4) . .
C213 C214 C215 C216 -0.8(4) . .
C217 C216 C215 C214 0.0(4) . .
C33 C34 C35 C36 0.4(4) . .
C31 C36 C35 C34 0.4(4) . .
C514 C513 C512 C511 -1.4(4) . .
C516 C511 C512 C513 2.0(4) . .
C104 C511 C512 C513 -176.7(2) . .
C312 C313 C314 C315 1.5(5) . .
C316 C315 C314 C313 -0.9(5) . .
C116 C111 C112 C113 2.2(4) . .
B2 C111 C112 C113 -168.6(3) . .
C314 C315 C316 C211 -0.7(4) . .
C312 C211 C316 C315 1.6(4) . .
C102 C211 C316 C315 -174.8(3) . .
C12 C11 C16 C15 1.2(4) . .
B1 C11 C16 C15 176.3(3) . .
C412 C413 C414 C415 1.2(4) . .
C412 C411 C416 C415 1.1(4) . .
C512 C513 C514 C515 -0.2(4) . .
C25 C24 C23 C22 -0.3(4) . .
C21 C22 C23 C24 -2.6(4) . .
C112 C111 B2 C104 -155.0(2) . .
C116 C111 B2 C104 34.5(3) . .
C112 C111 B2 C101 94.0(3) . .
C116 C111 B2 C101 -76.4(3) . .
C112 C111 B2 N3 -30.3(3) . .
C116 C111 B2 N3 159.2(2) . .
C103 C104 B2 C111 -108.9(2) . .
C511 C104 B2 C111 68.1(3) . .
C103 C104 B2 C101 5.9(3) . .
C511 C104 B2 C101 -177.1(2) . .
C103 C104 B2 N3 126.2(2) . .
C511 C104 B2 N3 -56.8(3) . .
C102 C101 B2 C111 113.4(2) . .
C217 C101 B2 C111 -50.7(3) . .
C102 C101 B2 C104 -7.7(3) . .
C217 C101 B2 C104 -171.8(2) . .
C102 C101 B2 N3 -124.8(2) . .
C217 C101 B2 N3 71.1(3) . .
N2 N3 B2 C111 -62.3(3) . .
C4 N3 B2 C111 132.8(2) . .
N2 N3 B2 C104 65.8(2) . .
C4 N3 B2 C104 -99.1(2) . .
N2 N3 B2 C101 177.5(2) . .
C4 N3 B2 C101 12.5(3) . .
C512 C511 C516 C515 -1.2(4) . .
C104 C511 C516 C515 177.5(2) . .
C41 C42 C43 C44 0.3(4) . .
C411 C416 C415 C414 0.7(4) . .
C413 C414 C415 C416 -1.8(4) . .
C42 C43 C44 C45 0.2(4) . .
C46 C45 C44 C43 -0.2(4) . .
C51 C56 C55 C54 0.7(4) . .
C513 C514 C515 C516 1.0(4) . .
C511 C516 C515 C514 -0.3(4) . .
C112 C111 C116 C115 -1.6(4) . .
B2 C111 C116 C115 169.5(3) . .
C56 C55 C54 C53 0.7(5) . .
C52 C53 C54 C55 -1.4(4) . .
C11 C16 C15 C14 -0.8(5) . .
C111 C112 C113 C114 -0.9(4) . .
C111 C116 C115 C114 -0.3(5) . .
C11 C12 C13 C14 -0.2(5) . .
C112 C113 C114 C115 -1.2(5) . .
C116 C115 C114 C113 1.7(5) . .
C16 C15 C14 C13 -0.1(6) . .
C12 C13 C14 C15 0.6(6) . .
C903 O1 C902 C901 -172.3(9) . .
C902 O1 C903 C904 178.4(12) . .
C913 O1A C912 C911 -143(3) . .
C912 O1A C913 C914 -93(4) . .
C953 O2 C952 C951 -81.2(17) 3_665 .
C952 O2 C952 C951 -81.1(17) 3_665 .
C953 O2 C952 O2 -0.001(2) 3_665 3_665
C952 O2 C952 O2 0.000(1) 3_665 3_665
