#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:40:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178437 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/58/4025891.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_4025891
loop_
_publ_author_name
'Thanh Luu'
'Boris J. Medos'
'Erin R. Graham'
'Danielle M. Vallee'
'Robert McDonald'
'Michael J. Ferguson'
'Rik R. Tykwinski'
_publ_contact_author_address
; Friedrich-Alexander-Universitat Erlangen
  Department Chemie und Pharmazie
  Geschaftsstelle
  Egerlandstr. 3
  91058 Erlangen
  Germany
;
_publ_contact_author_email       rik.tykwinski@chemie.uni-erlangen.de
_publ_contact_author_fax         +49(9131)8522540
_publ_contact_author_name        'Dr. Rik R. Tykwinski'
_publ_contact_author_phone       +49(9131)8526865
_publ_section_title
;
 Reactions of Terminal Polyynes with Benzyl Azide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8498
_journal_page_last               8507
_journal_paper_doi               10.1021/jo101870y
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C34 H33 N3 O Si'
_chemical_formula_sum            'C34 H33 N3 O Si'
_chemical_formula_weight         527.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.865(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.300(8)
_cell_length_b                   10.1710(17)
_cell_length_c                   13.213(2)
_cell_measurement_reflns_used    3671
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      2.43
_cell_volume                     5997.8(17)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8809
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8809
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                5665
_reflns_number_total             8809
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo101870y_si_006.cif
_cod_data_source_block           3l
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5998.0(17)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4025891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 0.13062(3) 0.27285(13) 0.11749(9) 0.0476(4) Uani 1 1 d . . .
O1A O 0.15430(8) 0.2775(3) 0.2261(2) 0.0513(9) Uani 1 1 d . . .
N1A N 0.29136(9) 0.2692(4) 1.0034(3) 0.0421(10) Uani 1 1 d . . .
N2A N 0.29522(10) 0.3992(4) 0.9941(3) 0.0550(12) Uani 1 1 d . . .
N3A N 0.27966(10) 0.4355(3) 0.9052(3) 0.0552(12) Uani 1 1 d . . .
C1A C 0.26545(11) 0.3279(5) 0.8603(3) 0.0415(13) Uani 1 1 d . . .
C2A C 0.27299(11) 0.2222(4) 0.9222(3) 0.0430(13) Uani 1 1 d . . .
H2A H 0.2665 0.1339 0.9101 0.052 Uiso 1 1 calc R . .
C3A C 0.30412(11) 0.2031(4) 1.0999(3) 0.0437(14) Uani 1 1 d . . .
H3AA H 0.3207 0.2571 1.1372 0.052 Uiso 1 1 calc R . .
H3BA H 0.3126 0.1172 1.0842 0.052 Uiso 1 1 calc R . .
C4A C 0.24657(12) 0.3360(4) 0.7629(4) 0.0469(14) Uani 1 1 d . . .
C5A C 0.23059(12) 0.3438(4) 0.6805(4) 0.0461(14) Uani 1 1 d . . .
C11A C 0.28089(11) 0.1815(4) 1.1678(3) 0.0406(13) Uani 1 1 d . . .
C12A C 0.27447(12) 0.2775(5) 1.2352(3) 0.0501(14) Uani 1 1 d . . .
H12A H 0.2847 0.3592 1.2391 0.060 Uiso 1 1 calc R . .
C13A C 0.25328(14) 0.2551(5) 1.2967(4) 0.0574(15) Uani 1 1 d . . .
H13A H 0.2491 0.3215 1.3427 0.069 Uiso 1 1 calc R . .
C14A C 0.23822(13) 0.1375(5) 1.2917(3) 0.0568(15) Uani 1 1 d . . .
H14A H 0.2237 0.1225 1.3346 0.068 Uiso 1 1 calc R . .
C15A C 0.24410(13) 0.0416(5) 1.2246(4) 0.0577(15) Uani 1 1 d . . .
H15A H 0.2336 -0.0396 1.2204 0.069 Uiso 1 1 calc R . .
C16A C 0.26552(13) 0.0643(4) 1.1631(3) 0.0521(15) Uani 1 1 d . . .
H16A H 0.2696 -0.0021 1.1170 0.063 Uiso 1 1 calc R . .
C21A C 0.21344(11) 0.3555(4) 0.5773(3) 0.0408(12) Uani 1 1 d . . .
C22A C 0.21590(11) 0.4696(4) 0.5225(3) 0.0507(14) Uani 1 1 d . . .
H22A H 0.2274 0.5411 0.5543 0.061 Uiso 1 1 calc R . .
C23A C 0.20160(12) 0.4801(5) 0.4213(3) 0.0488(14) Uani 1 1 d . . .
H23A H 0.2033 0.5588 0.3841 0.059 Uiso 1 1 calc R . .
C24A C 0.18509(11) 0.3774(4) 0.3748(3) 0.0423(12) Uani 1 1 d . . .
C25A C 0.18195(11) 0.2630(5) 0.4291(3) 0.0465(13) Uani 1 1 d . . .
H25A H 0.1703 0.1919 0.3971 0.056 Uiso 1 1 calc R . .
C26A C 0.19616(12) 0.2538(5) 0.5315(3) 0.0504(14) Uani 1 1 d . . .
H26A H 0.1938 0.1765 0.5697 0.060 Uiso 1 1 calc R . .
C27A C 0.17137(13) 0.3890(4) 0.2618(3) 0.0595(15) Uani 1 1 d . . .
H27A H 0.1584 0.4679 0.2516 0.071 Uiso 1 1 calc R . .
H27B H 0.1876 0.4006 0.2209 0.071 Uiso 1 1 calc R . .
C31A C 0.15086(13) 0.2473(4) 0.0080(3) 0.0477(14) Uani 1 1 d . . .
C32A C 0.13850(12) 0.2701(5) -0.0941(4) 0.0605(14) Uani 1 1 d . . .
H32A H 0.1195 0.3117 -0.1087 0.073 Uiso 1 1 calc R . .
C33A C 0.15219(18) 0.2362(6) -0.1746(5) 0.081(2) Uani 1 1 d . . .
H33A H 0.1427 0.2523 -0.2434 0.097 Uiso 1 1 calc R . .
C34A C 0.1801(2) 0.1777(7) -0.1539(6) 0.099(3) Uani 1 1 d . . .
H34A H 0.1900 0.1537 -0.2090 0.119 Uiso 1 1 calc R . .
C35A C 0.19353(16) 0.1543(5) -0.0558(6) 0.0831(19) Uani 1 1 d . . .
H35A H 0.2127 0.1139 -0.0427 0.100 Uiso 1 1 calc R . .
C36A C 0.17933(13) 0.1893(5) 0.0261(4) 0.0597(15) Uani 1 1 d . . .
H36A H 0.1890 0.1735 0.0947 0.072 Uiso 1 1 calc R . .
C41A C 0.10995(14) 0.4304(5) 0.1005(4) 0.0608(17) Uani 1 1 d . . .
C42A C 0.08719(16) 0.4610(7) 0.1546(5) 0.103(2) Uani 1 1 d . . .
H42A H 0.0816 0.3973 0.2003 0.123 Uiso 1 1 calc R . .
C43A C 0.0720(2) 0.5824(11) 0.1447(8) 0.143(4) Uani 1 1 d . . .
H43A H 0.0560 0.5999 0.1807 0.171 Uiso 1 1 calc R . .
C44A C 0.0812(2) 0.6724(9) 0.0823(8) 0.138(4) Uani 1 1 d . . .
H44A H 0.0711 0.7546 0.0750 0.165 Uiso 1 1 calc R . .
C45A C 0.1040(2) 0.6535(6) 0.0291(6) 0.113(3) Uani 1 1 d . . .
H45A H 0.1101 0.7211 -0.0123 0.136 Uiso 1 1 calc R . .
C46A C 0.11812(15) 0.5292(6) 0.0376(4) 0.089(2) Uani 1 1 d . . .
H46A H 0.1337 0.5125 -0.0006 0.106 Uiso 1 1 calc R . .
C51A C 0.10724(15) 0.1217(5) 0.1288(4) 0.0738(17) Uani 1 1 d . . .
C52A C 0.09700(19) 0.1167(7) 0.2337(5) 0.144(3) Uani 1 1 d . . .
H52A H 0.0849 0.1946 0.2419 0.173 Uiso 1 1 calc R . .
H52B H 0.1146 0.1148 0.2884 0.173 Uiso 1 1 calc R . .
H52C H 0.0850 0.0374 0.2378 0.173 Uiso 1 1 calc R . .
C53A C 0.12676(15) 0.0015(5) 0.1215(4) 0.092(2) Uani 1 1 d . . .
H53A H 0.1333 0.0008 0.0546 0.111 Uiso 1 1 calc R . .
H53B H 0.1152 -0.0784 0.1288 0.111 Uiso 1 1 calc R . .
H53C H 0.1443 0.0047 0.1763 0.111 Uiso 1 1 calc R . .
C54A C 0.08008(15) 0.1162(6) 0.0443(5) 0.131(3) Uani 1 1 d . . .
H54A H 0.0677 0.1947 0.0478 0.157 Uiso 1 1 calc R . .
H54B H 0.0683 0.0375 0.0531 0.157 Uiso 1 1 calc R . .
H54C H 0.0866 0.1129 -0.0226 0.157 Uiso 1 1 calc R . .
Si1B Si 0.47134(3) 0.21612(11) -0.18390(9) 0.0459(4) Uani 1 1 d . . .
O1B O 0.44757(8) 0.2109(3) -0.1030(2) 0.0499(9) Uani 1 1 d . . .
N1B N 0.31109(9) 0.2299(4) 0.5158(3) 0.0393(10) Uani 1 1 d . . .
N2B N 0.30681(9) 0.1009(4) 0.5010(3) 0.0490(11) Uani 1 1 d . . .
N3B N 0.32272(9) 0.0641(3) 0.4307(3) 0.0495(11) Uani 1 1 d . . .
C1B C 0.33730(11) 0.1716(4) 0.4021(3) 0.0402(13) Uani 1 1 d . . .
C2B C 0.32977(11) 0.2771(4) 0.4568(3) 0.0440(13) Uani 1 1 d . . .
H2B H 0.3364 0.3653 0.4535 0.053 Uiso 1 1 calc R . .
C3B C 0.29845(11) 0.2975(5) 0.5968(3) 0.0450(14) Uani 1 1 d . . .
H3AB H 0.2818 0.2443 0.6148 0.054 Uiso 1 1 calc R . .
H3BB H 0.2902 0.3833 0.5705 0.054 Uiso 1 1 calc R . .
C4B C 0.35579(12) 0.1642(4) 0.3258(3) 0.0424(13) Uani 1 1 d . . .
C5B C 0.37137(12) 0.1557(4) 0.2631(3) 0.0442(13) Uani 1 1 d . . .
C11B C 0.32140(10) 0.3195(4) 0.6916(3) 0.0385(12) Uani 1 1 d . . .
C12B C 0.32775(12) 0.2235(4) 0.7666(4) 0.0476(14) Uani 1 1 d . . .
H12B H 0.3171 0.1427 0.7586 0.057 Uiso 1 1 calc R . .
C13B C 0.34902(14) 0.2429(5) 0.8518(4) 0.0601(16) Uani 1 1 d . . .
H13B H 0.3534 0.1754 0.9018 0.072 Uiso 1 1 calc R . .
C14B C 0.36433(12) 0.3628(5) 0.8650(3) 0.0568(15) Uani 1 1 d . . .
H14B H 0.3788 0.3779 0.9248 0.068 Uiso 1 1 calc R . .
C15B C 0.35823(12) 0.4588(4) 0.7907(4) 0.0533(14) Uani 1 1 d . . .
H15B H 0.3687 0.5401 0.7992 0.064 Uiso 1 1 calc R . .
C16B C 0.33710(11) 0.4374(4) 0.7041(3) 0.0459(13) Uani 1 1 d . . .
H16B H 0.3332 0.5035 0.6528 0.055 Uiso 1 1 calc R . .
C21B C 0.38786(11) 0.1412(4) 0.1796(3) 0.0427(12) Uani 1 1 d . . .
C22B C 0.38597(10) 0.0250(4) 0.1238(3) 0.0468(13) Uani 1 1 d . . .
H22B H 0.3748 -0.0467 0.1436 0.056 Uiso 1 1 calc R . .
C23B C 0.40022(11) 0.0124(4) 0.0394(3) 0.0447(13) Uani 1 1 d . . .
H23B H 0.3985 -0.0673 0.0014 0.054 Uiso 1 1 calc R . .
C24B C 0.41695(11) 0.1152(4) 0.0101(3) 0.0412(12) Uani 1 1 d . . .
C25B C 0.41965(12) 0.2314(4) 0.0670(3) 0.0486(14) Uani 1 1 d . . .
H25B H 0.4312 0.3023 0.0478 0.058 Uiso 1 1 calc R . .
C26B C 0.40542(11) 0.2432(5) 0.1520(3) 0.0502(14) Uani 1 1 d . . .
H26B H 0.4077 0.3216 0.1915 0.060 Uiso 1 1 calc R . .
C27B C 0.42999(11) 0.1007(4) -0.0876(3) 0.0527(14) Uani 1 1 d . . .
H27C H 0.4425 0.0204 -0.0832 0.063 Uiso 1 1 calc R . .
H27D H 0.4135 0.0909 -0.1469 0.063 Uiso 1 1 calc R . .
C31B C 0.45122(12) 0.2485(4) -0.3176(3) 0.0466(13) Uani 1 1 d . . .
C32B C 0.42331(14) 0.3107(5) -0.3324(4) 0.0639(16) Uani 1 1 d . . .
H32B H 0.4136 0.3262 -0.2752 0.077 Uiso 1 1 calc R . .
C33B C 0.40949(15) 0.3504(5) -0.4302(5) 0.0788(18) Uani 1 1 d . . .
H33B H 0.3905 0.3927 -0.4393 0.095 Uiso 1 1 calc R . .
C34B C 0.42333(19) 0.3280(6) -0.5128(5) 0.088(2) Uani 1 1 d . . .
H34B H 0.4141 0.3567 -0.5792 0.106 Uiso 1 1 calc R . .
C35B C 0.44963(17) 0.2663(5) -0.5005(4) 0.077(2) Uani 1 1 d . . .
H35B H 0.4584 0.2478 -0.5594 0.092 Uiso 1 1 calc R . .
C36B C 0.46477(14) 0.2278(4) -0.4042(3) 0.0661(16) Uani 1 1 d . . .
H36B H 0.4840 0.1881 -0.3972 0.079 Uiso 1 1 calc R . .
C41B C 0.49145(12) 0.0557(4) -0.1810(3) 0.0461(13) Uani 1 1 d . . .
C42B C 0.51724(15) 0.0280(5) -0.1112(4) 0.0849(18) Uani 1 1 d . . .
H42B H 0.5256 0.0944 -0.0644 0.102 Uiso 1 1 calc R . .
C43B C 0.53102(14) -0.0931(6) -0.1079(5) 0.099(2) Uani 1 1 d . . .
H43B H 0.5482 -0.1101 -0.0572 0.118 Uiso 1 1 calc R . .
C44B C 0.52011(15) -0.1896(5) -0.1774(5) 0.0845(19) Uani 1 1 d . . .
H44B H 0.5301 -0.2717 -0.1771 0.101 Uiso 1 1 calc R . .
C45B C 0.49475(15) -0.1653(5) -0.2466(4) 0.0702(17) Uani 1 1 d . . .
H45B H 0.4864 -0.2325 -0.2928 0.084 Uiso 1 1 calc R . .
C46B C 0.48125(12) -0.0445(4) -0.2500(3) 0.0580(15) Uani 1 1 d . . .
H46B H 0.4642 -0.0284 -0.3014 0.070 Uiso 1 1 calc R . .
C51B C 0.49493(14) 0.3624(5) -0.1381(4) 0.0638(16) Uani 1 1 d . . .
C52B C 0.47692(16) 0.4867(5) -0.1667(4) 0.095(2) Uani 1 1 d . . .
H52D H 0.4588 0.4851 -0.1353 0.114 Uiso 1 1 calc R . .
H52E H 0.4712 0.4918 -0.2416 0.114 Uiso 1 1 calc R . .
H52F H 0.4891 0.5635 -0.1418 0.114 Uiso 1 1 calc R . .
C53B C 0.50447(14) 0.3620(5) -0.0188(4) 0.093(2) Uani 1 1 d . . .
H53D H 0.4866 0.3578 0.0135 0.112 Uiso 1 1 calc R . .
H53E H 0.5156 0.4427 0.0029 0.112 Uiso 1 1 calc R . .
H53F H 0.5172 0.2855 0.0020 0.112 Uiso 1 1 calc R . .
C54B C 0.52292(14) 0.3684(5) -0.1861(5) 0.099(2) Uani 1 1 d . . .
H54D H 0.5173 0.3677 -0.2611 0.119 Uiso 1 1 calc R . .
H54E H 0.5356 0.2922 -0.1639 0.119 Uiso 1 1 calc R . .
H54F H 0.5340 0.4493 -0.1643 0.119 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
_geom_angle_publ_flag
O1A Si1A C41A 108.9(2) . . ?
O1A Si1A C31A 110.5(2) . . ?
C41A Si1A C31A 109.5(2) . . ?
O1A Si1A C51A 104.2(2) . . ?
C41A Si1A C51A 115.8(3) . . ?
C31A Si1A C51A 107.8(2) . . ?
C27A O1A Si1A 123.8(3) . . ?
C2A N1A N2A 110.7(4) . . ?
C2A N1A C3A 129.4(4) . . ?
N2A N1A C3A 119.4(4) . . ?
N3A N2A N1A 107.5(4) . . ?
N2A N3A C1A 107.8(3) . . ?
N3A C1A C2A 108.9(4) . . ?
N3A C1A C4A 121.1(4) . . ?
C2A C1A C4A 129.9(5) . . ?
N1A C2A C1A 105.0(4) . . ?
N1A C3A C11A 111.8(4) . . ?
C5A C4A C1A 179.5(6) . . ?
C4A C5A C21A 175.3(5) . . ?
C16A C11A C12A 118.6(5) . . ?
C16A C11A C3A 119.8(4) . . ?
C12A C11A C3A 121.6(5) . . ?
C13A C12A C11A 120.4(5) . . ?
C14A C13A C12A 120.4(5) . . ?
C13A C14A C15A 120.0(5) . . ?
C14A C15A C16A 119.4(5) . . ?
C11A C16A C15A 121.1(4) . . ?
C26A C21A C22A 119.5(4) . . ?
C26A C21A C5A 121.6(4) . . ?
C22A C21A C5A 118.8(4) . . ?
C21A C22A C23A 120.2(4) . . ?
C24A C23A C22A 120.2(4) . . ?
C23A C24A C25A 120.4(4) . . ?
C23A C24A C27A 118.8(4) . . ?
C25A C24A C27A 120.8(4) . . ?
C24A C25A C26A 119.1(5) . . ?
C21A C26A C25A 120.6(4) . . ?
O1A C27A C24A 112.0(4) . . ?
C32A C31A C36A 116.3(5) . . ?
C32A C31A Si1A 124.2(4) . . ?
C36A C31A Si1A 119.2(4) . . ?
C33A C32A C31A 123.6(6) . . ?
C32A C33A C34A 118.5(6) . . ?
C35A C34A C33A 120.7(7) . . ?
C34A C35A C36A 120.4(7) . . ?
C35A C36A C31A 120.4(6) . . ?
C42A C41A C46A 116.2(5) . . ?
C42A C41A Si1A 122.5(5) . . ?
C46A C41A Si1A 121.1(4) . . ?
C41A C42A C43A 122.9(8) . . ?
C44A C43A C42A 117.2(10) . . ?
C43A C44A C45A 124.2(10) . . ?
C44A C45A C46A 117.4(8) . . ?
C41A C46A C45A 121.9(7) . . ?
C54A C51A C53A 109.3(5) . . ?
C54A C51A C52A 109.3(6) . . ?
C53A C51A C52A 107.4(5) . . ?
C54A C51A Si1A 111.6(4) . . ?
C53A C51A Si1A 108.0(4) . . ?
C52A C51A Si1A 111.0(4) . . ?
O1B Si1B C41B 109.29(18) . . ?
O1B Si1B C51B 102.6(2) . . ?
C41B Si1B C51B 116.0(3) . . ?
O1B Si1B C31B 110.6(2) . . ?
C41B Si1B C31B 109.3(2) . . ?
C51B Si1B C31B 108.9(2) . . ?
C27B O1B Si1B 124.7(3) . . ?
C2B N1B N2B 111.0(4) . . ?
C2B N1B C3B 128.5(4) . . ?
N2B N1B C3B 120.1(4) . . ?
N3B N2B N1B 107.3(3) . . ?
N2B N3B C1B 108.3(3) . . ?
N3B C1B C2B 107.8(4) . . ?
N3B C1B C4B 121.8(4) . . ?
C2B C1B C4B 130.4(5) . . ?
N1B C2B C1B 105.5(4) . . ?
N1B C3B C11B 112.2(4) . . ?
C5B C4B C1B 178.7(5) . . ?
C4B C5B C21B 174.4(5) . . ?
C12B C11B C16B 118.9(4) . . ?
C12B C11B C3B 121.4(4) . . ?
C16B C11B C3B 119.7(4) . . ?
C13B C12B C11B 121.2(5) . . ?
C12B C13B C14B 119.6(5) . . ?
C15B C14B C13B 119.6(5) . . ?
C16B C15B C14B 120.3(5) . . ?
C15B C16B C11B 120.3(4) . . ?
C22B C21B C26B 118.7(4) . . ?
C22B C21B C5B 120.1(4) . . ?
C26B C21B C5B 121.2(4) . . ?
C23B C22B C21B 120.7(4) . . ?
C24B C23B C22B 120.5(4) . . ?
C23B C24B C25B 119.4(4) . . ?
C23B C24B C27B 118.5(4) . . ?
C25B C24B C27B 122.0(4) . . ?
C26B C25B C24B 119.8(4) . . ?
C25B C26B C21B 120.7(4) . . ?
O1B C27B C24B 111.0(3) . . ?
C32B C31B C36B 117.7(5) . . ?
C32B C31B Si1B 119.6(4) . . ?
C36B C31B Si1B 122.2(4) . . ?
C33B C32B C31B 120.8(5) . . ?
C34B C33B C32B 119.8(6) . . ?
C35B C34B C33B 120.2(6) . . ?
C34B C35B C36B 122.2(6) . . ?
C35B C36B C31B 119.1(6) . . ?
C42B C41B C46B 115.7(5) . . ?
C42B C41B Si1B 122.9(4) . . ?
C46B C41B Si1B 121.3(4) . . ?
C43B C42B C41B 121.9(5) . . ?
C44B C43B C42B 120.4(6) . . ?
C45B C44B C43B 119.0(6) . . ?
C44B C45B C46B 120.3(6) . . ?
C45B C46B C41B 122.6(5) . . ?
C54B C51B C52B 108.4(5) . . ?
C54B C51B C53B 108.4(5) . . ?
C52B C51B C53B 107.3(4) . . ?
C54B C51B Si1B 111.7(4) . . ?
C52B C51B Si1B 109.2(4) . . ?
C53B C51B Si1B 111.6(3) . . ?
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
Si1A O1A 1.639(3) . ?
Si1A C41A 1.850(6) . ?
Si1A C31A 1.859(5) . ?
Si1A C51A 1.888(6) . ?
O1A C27A 1.408(5) . ?
N1A C2A 1.329(6) . ?
N1A N2A 1.342(4) . ?
N1A C3A 1.470(6) . ?
N2A N3A 1.315(5) . ?
N3A C1A 1.354(5) . ?
C1A C2A 1.358(5) . ?
C1A C4A 1.421(6) . ?
C3A C11A 1.511(6) . ?
C4A C5A 1.202(6) . ?
C5A C21A 1.453(6) . ?
C11A C16A 1.377(6) . ?
C11A C12A 1.385(6) . ?
C12A C13A 1.379(7) . ?
C13A C14A 1.373(7) . ?
C14A C15A 1.375(6) . ?
C15A C16A 1.388(7) . ?
C21A C26A 1.374(6) . ?
C21A C22A 1.383(5) . ?
C22A C23A 1.387(5) . ?
C23A C24A 1.367(6) . ?
C24A C25A 1.387(6) . ?
C24A C27A 1.521(5) . ?
C25A C26A 1.398(6) . ?
C31A C32A 1.389(6) . ?
C31A C36A 1.401(7) . ?
C32A C33A 1.365(7) . ?
C33A C34A 1.382(9) . ?
C34A C35A 1.355(9) . ?
C35A C36A 1.397(8) . ?
C41A C42A 1.387(8) . ?
C41A C46A 1.394(7) . ?
C42A C43A 1.407(10) . ?
C43A C44A 1.345(11) . ?
C44A C45A 1.358(11) . ?
C45A C46A 1.414(8) . ?
C51A C54A 1.514(7) . ?
C51A C53A 1.522(7) . ?
C51A C52A 1.536(7) . ?
Si1B O1B 1.643(3) . ?
Si1B C41B 1.866(5) . ?
Si1B C51B 1.871(5) . ?
Si1B C31B 1.873(5) . ?
O1B C27B 1.410(5) . ?
N1B C2B 1.335(5) . ?
N1B N2B 1.335(4) . ?
N1B C3B 1.468(6) . ?
N2B N3B 1.324(4) . ?
N3B C1B 1.365(5) . ?
C1B C2B 1.369(5) . ?
C1B C4B 1.418(6) . ?
C3B C11B 1.501(6) . ?
C4B C5B 1.180(6) . ?
C5B C21B 1.442(6) . ?
C11B C12B 1.385(6) . ?
C11B C16B 1.390(6) . ?
C12B C13B 1.364(7) . ?
C13B C14B 1.399(6) . ?
C14B C15B 1.379(6) . ?
C15B C16B 1.377(6) . ?
C21B C22B 1.388(5) . ?
C21B C26B 1.393(6) . ?
C22B C23B 1.386(5) . ?
C23B C24B 1.385(6) . ?
C24B C25B 1.395(5) . ?
C24B C27B 1.515(5) . ?
C25B C26B 1.392(6) . ?
C31B C32B 1.397(7) . ?
C31B C36B 1.404(6) . ?
C32B C33B 1.394(7) . ?
C33B C34B 1.368(8) . ?
C34B C35B 1.332(9) . ?
C35B C36B 1.395(7) . ?
C41B C42B 1.387(7) . ?
C41B C46B 1.392(6) . ?
C42B C43B 1.378(7) . ?
C43B C44B 1.377(7) . ?
C44B C45B 1.363(8) . ?
C45B C46B 1.370(6) . ?
C51B C54B 1.513(7) . ?
C51B C52B 1.517(7) . ?
C51B C53B 1.561(7) . ?
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
C41A Si1A O1A C27A -40.4(4) . . . . ?
C31A Si1A O1A C27A 79.9(4) . . . . ?
C51A Si1A O1A C27A -164.5(4) . . . . ?
C2A N1A N2A N3A -1.2(5) . . . . ?
C3A N1A N2A N3A -174.6(4) . . . . ?
N1A N2A N3A C1A 1.5(5) . . . . ?
N2A N3A C1A C2A -1.3(5) . . . . ?
N2A N3A C1A C4A 179.6(4) . . . . ?
N2A N1A C2A C1A 0.4(5) . . . . ?
C3A N1A C2A C1A 173.0(4) . . . . ?
N3A C1A C2A N1A 0.5(6) . . . . ?
C4A C1A C2A N1A 179.5(5) . . . . ?
C2A N1A C3A C11A -72.8(6) . . . . ?
N2A N1A C3A C11A 99.2(5) . . . . ?
N3A C1A C4A C5A -19(53) . . . . ?
C2A C1A C4A C5A 162(100) . . . . ?
C1A C4A C5A C21A 87(53) . . . . ?
N1A C3A C11A C16A 93.7(5) . . . . ?
N1A C3A C11A C12A -86.1(5) . . . . ?
C16A C11A C12A C13A 0.5(7) . . . . ?
C3A C11A C12A C13A -179.7(4) . . . . ?
C11A C12A C13A C14A -0.1(8) . . . . ?
C12A C13A C14A C15A -0.5(8) . . . . ?
C13A C14A C15A C16A 0.6(8) . . . . ?
C12A C11A C16A C15A -0.3(7) . . . . ?
C3A C11A C16A C15A 179.9(5) . . . . ?
C14A C15A C16A C11A -0.3(8) . . . . ?
C4A C5A C21A C26A 121(6) . . . . ?
C4A C5A C21A C22A -56(6) . . . . ?
C26A C21A C22A C23A -1.5(7) . . . . ?
C5A C21A C22A C23A 175.2(4) . . . . ?
C21A C22A C23A C24A -0.3(7) . . . . ?
C22A C23A C24A C25A 1.4(7) . . . . ?
C22A C23A C24A C27A -176.1(4) . . . . ?
C23A C24A C25A C26A -0.6(7) . . . . ?
C27A C24A C25A C26A 176.8(5) . . . . ?
C22A C21A C26A C25A 2.3(7) . . . . ?
C5A C21A C26A C25A -174.4(5) . . . . ?
C24A C25A C26A C21A -1.2(7) . . . . ?
Si1A O1A C27A C24A 165.3(3) . . . . ?
C23A C24A C27A O1A -178.1(4) . . . . ?
C25A C24A C27A O1A 4.4(7) . . . . ?
O1A Si1A C31A C32A -163.8(4) . . . . ?
C41A Si1A C31A C32A -43.9(5) . . . . ?
C51A Si1A C31A C32A 82.9(4) . . . . ?
O1A Si1A C31A C36A 22.9(4) . . . . ?
C41A Si1A C31A C36A 142.7(4) . . . . ?
C51A Si1A C31A C36A -90.4(4) . . . . ?
C36A C31A C32A C33A 1.8(7) . . . . ?
Si1A C31A C32A C33A -171.7(4) . . . . ?
C31A C32A C33A C34A -1.1(9) . . . . ?
C32A C33A C34A C35A 0.2(10) . . . . ?
C33A C34A C35A C36A -0.1(10) . . . . ?
C34A C35A C36A C31A 0.9(8) . . . . ?
C32A C31A C36A C35A -1.6(7) . . . . ?
Si1A C31A C36A C35A 172.3(4) . . . . ?
O1A Si1A C41A C42A -75.6(6) . . . . ?
C31A Si1A C41A C42A 163.6(5) . . . . ?
C51A Si1A C41A C42A 41.4(6) . . . . ?
O1A Si1A C41A C46A 99.5(4) . . . . ?
C31A Si1A C41A C46A -21.3(5) . . . . ?
C51A Si1A C41A C46A -143.5(5) . . . . ?
C46A C41A C42A C43A 2.5(10) . . . . ?
Si1A C41A C42A C43A 177.8(6) . . . . ?
C41A C42A C43A C44A -2.4(13) . . . . ?
C42A C43A C44A C45A -0.2(14) . . . . ?
C43A C44A C45A C46A 2.3(13) . . . . ?
C42A C41A C46A C45A -0.2(9) . . . . ?
Si1A C41A C46A C45A -175.6(5) . . . . ?
C44A C45A C46A C41A -2.1(10) . . . . ?
O1A Si1A C51A C54A 168.6(4) . . . . ?
C41A Si1A C51A C54A 49.1(5) . . . . ?
C31A Si1A C51A C54A -73.9(5) . . . . ?
O1A Si1A C51A C53A -71.2(4) . . . . ?
C41A Si1A C51A C53A 169.3(4) . . . . ?
C31A Si1A C51A C53A 46.2(5) . . . . ?
O1A Si1A C51A C52A 46.4(5) . . . . ?
C41A Si1A C51A C52A -73.2(5) . . . . ?
C31A Si1A C51A C52A 163.8(5) . . . . ?
C41B Si1B O1B C27B -39.3(4) . . . . ?
C51B Si1B O1B C27B -162.9(4) . . . . ?
C31B Si1B O1B C27B 81.1(4) . . . . ?
C2B N1B N2B N3B -0.6(5) . . . . ?
C3B N1B N2B N3B -174.4(4) . . . . ?
N1B N2B N3B C1B 0.5(5) . . . . ?
N2B N3B C1B C2B -0.3(5) . . . . ?
N2B N3B C1B C4B -178.7(4) . . . . ?
N2B N1B C2B C1B 0.4(5) . . . . ?
C3B N1B C2B C1B 173.5(4) . . . . ?
N3B C1B C2B N1B 0.0(5) . . . . ?
C4B C1B C2B N1B 178.2(5) . . . . ?
C2B N1B C3B C11B -72.4(6) . . . . ?
N2B N1B C3B C11B 100.2(5) . . . . ?
N3B C1B C4B C5B -40(27) . . . . ?
C2B C1B C4B C5B 142(26) . . . . ?
C1B C4B C5B C21B 101(27) . . . . ?
N1B C3B C11B C12B -85.3(5) . . . . ?
N1B C3B C11B C16B 93.4(5) . . . . ?
C16B C11B C12B C13B 0.0(7) . . . . ?
C3B C11B C12B C13B 178.7(5) . . . . ?
C11B C12B C13B C14B 1.3(8) . . . . ?
C12B C13B C14B C15B -1.5(8) . . . . ?
C13B C14B C15B C16B 0.4(7) . . . . ?
C14B C15B C16B C11B 0.9(8) . . . . ?
C12B C11B C16B C15B -1.1(7) . . . . ?
C3B C11B C16B C15B -179.9(4) . . . . ?
C4B C5B C21B C22B -51(5) . . . . ?
C4B C5B C21B C26B 127(5) . . . . ?
C26B C21B C22B C23B -2.7(7) . . . . ?
C5B C21B C22B C23B 176.1(4) . . . . ?
C21B C22B C23B C24B 0.9(7) . . . . ?
C22B C23B C24B C25B 0.7(7) . . . . ?
C22B C23B C24B C27B -175.1(4) . . . . ?
C23B C24B C25B C26B -0.4(7) . . . . ?
C27B C24B C25B C26B 175.3(5) . . . . ?
C24B C25B C26B C21B -1.6(8) . . . . ?
C22B C21B C26B C25B 3.1(7) . . . . ?
C5B C21B C26B C25B -175.7(5) . . . . ?
Si1B O1B C27B C24B 165.0(3) . . . . ?
C23B C24B C27B O1B -177.0(4) . . . . ?
C25B C24B C27B O1B 7.3(6) . . . . ?
O1B Si1B C31B C32B 23.5(5) . . . . ?
C41B Si1B C31B C32B 143.8(4) . . . . ?
C51B Si1B C31B C32B -88.5(4) . . . . ?
O1B Si1B C31B C36B -164.8(4) . . . . ?
C41B Si1B C31B C36B -44.5(4) . . . . ?
C51B Si1B C31B C36B 83.2(4) . . . . ?
C36B C31B C32B C33B 0.1(7) . . . . ?
Si1B C31B C32B C33B 172.2(4) . . . . ?
C31B C32B C33B C34B 0.1(8) . . . . ?
C32B C33B C34B C35B 1.3(10) . . . . ?
C33B C34B C35B C36B -3.1(10) . . . . ?
C34B C35B C36B C31B 3.4(9) . . . . ?
C32B C31B C36B C35B -1.8(7) . . . . ?
Si1B C31B C36B C35B -173.6(4) . . . . ?
O1B Si1B C41B C42B -86.6(5) . . . . ?
C51B Si1B C41B C42B 28.7(5) . . . . ?
C31B Si1B C41B C42B 152.3(4) . . . . ?
O1B Si1B C41B C46B 93.5(4) . . . . ?
C51B Si1B C41B C46B -151.2(4) . . . . ?
C31B Si1B C41B C46B -27.7(4) . . . . ?
C46B C41B C42B C43B -2.7(8) . . . . ?
Si1B C41B C42B C43B 177.3(5) . . . . ?
C41B C42B C43B C44B 2.7(10) . . . . ?
C42B C43B C44B C45B -2.8(10) . . . . ?
C43B C44B C45B C46B 3.2(9) . . . . ?
C44B C45B C46B C41B -3.5(8) . . . . ?
C42B C41B C46B C45B 3.1(7) . . . . ?
Si1B C41B C46B C45B -176.9(4) . . . . ?
O1B Si1B C51B C54B 166.9(4) . . . . ?
C41B Si1B C51B C54B 47.9(5) . . . . ?
C31B Si1B C51B C54B -75.9(5) . . . . ?
O1B Si1B C51B C52B -73.2(4) . . . . ?
C41B Si1B C51B C52B 167.8(3) . . . . ?
C31B Si1B C51B C52B 44.0(4) . . . . ?
O1B Si1B C51B C53B 45.3(4) . . . . ?
C41B Si1B C51B C53B -73.7(4) . . . . ?
C31B Si1B C51B C53B 162.5(4) . . . . ?
