#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:08:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178770 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/24/4102469.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_4102469
loop_
_publ_author_name
'Yun Xiong'
'Shenglai Yao'
'Robert Müller'
'Martin Kaupp'
'Matthias Driess'
_publ_contact_author_address
;Technische Universitaet Berlin
Institute of Chemistry: Metalorganics and Inorganic Materials 
Sekretariat C2  Strasse des 17. Juni 135
10623 Berlin Germany
;
_publ_contact_author_email       matthias.driess@tu-berlin.de
_publ_contact_author_fax         +49(0)30-314-29732
_publ_contact_author_phone       +49(0)30-314-29731
_publ_section_title
;
 Activation of Ammonia by a Si=O Double Bond and Formation of a Unique
 Pair of Sila-Hemiaminal and Silanoic Amide Tautomers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6912
_journal_page_last               6913
_journal_paper_doi               10.1021/ja1031024
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C143 H199 N12 O4 Si4'
_chemical_formula_weight         2262.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.422(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9515(9)
_cell_length_b                   20.8350(7)
_cell_length_c                   28.7818(13)
_cell_measurement_reflns_used    18274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4105
_cell_measurement_theta_min      3.2867
_cell_volume                     13545.6(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            94373
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4916
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         23797
_refine_ls_number_restraints     644
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                12388
_reflns_number_total             23797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1031024_si_002_3.cif
_cod_data_source_block           Compound_4_and_5
_cod_original_cell_volume        13545.6(9)
_cod_database_code               4102469
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.72822(3) 0.06061(4) -0.37325(3) 0.01980(18) Uani 1 1 d . . .
O1 O 0.74818(8) 0.04938(10) -0.31476(7) 0.0261(5) Uani 1 1 d . . .
N1 N 0.77868(8) 0.02817(10) -0.39861(8) 0.0195(5) Uani 1 1 d . . .
C1 C 0.81446(13) -0.05520(14) -0.44058(11) 0.0375(8) Uani 1 1 d . . .
H1A H 0.8511 -0.0332 -0.4338 0.045 Uiso 1 1 calc R . .
H1B H 0.8081 -0.0946 -0.4582 0.045 Uiso 1 1 calc R . .
Si2 Si 0.80186(3) 0.19933(4) -0.25464(3) 0.02100(19) Uani 1 1 d . . .
O2 O 0.74998(7) 0.15167(9) -0.26324(7) 0.0261(5) Uani 1 1 d . . .
N2 N 0.66400(9) 0.01970(10) -0.40580(8) 0.0217(5) Uani 1 1 d . . .
C2 C 0.77049(11) -0.02993(13) -0.42479(10) 0.0251(7) Uani 1 1 d . . .
Si3 Si 0.72339(3) 0.18380(4) 0.12800(3) 0.01918(18) Uani 1 1 d . . .
O3 O 0.74625(8) 0.17748(11) 0.18699(7) 0.0270(5) Uani 1 1 d . . .
N3 N 0.72076(12) 0.14014(14) -0.38314(13) 0.0284(7) Uani 1 1 d . . .
C3 C 0.71503(11) -0.06227(13) -0.43554(10) 0.0257(7) Uani 1 1 d . . .
H3 H 0.7128 -0.1040 -0.4493 0.031 Uiso 1 1 calc R . .
Si4 Si 0.80338(3) 0.32944(4) 0.24053(3) 0.01992(18) Uani 1 1 d . . .
O4 O 0.75379(7) 0.28061(9) 0.23774(7) 0.0240(5) Uani 1 1 d . . .
N4 N 0.77545(9) 0.28166(11) -0.26380(8) 0.0218(5) Uani 1 1 d . . .
C4 C 0.66487(11) -0.04021(13) -0.42837(10) 0.0236(7) Uani 1 1 d . . .
N5 N 0.85082(9) 0.20815(11) -0.19248(8) 0.0239(6) Uani 1 1 d . . .
C5 C 0.61030(12) -0.07798(14) -0.44470(11) 0.0353(8) Uani 1 1 d . . .
H5A H 0.6155 -0.1146 -0.4643 0.053 Uiso 1 1 calc R . .
H5B H 0.5777 -0.0510 -0.4649 0.053 Uiso 1 1 calc R . .
H5C H 0.6012 -0.0936 -0.4159 0.053 Uiso 1 1 calc R . .
N6 N 0.84405(12) 0.18519(14) -0.28979(10) 0.0279(6) Uani 1 1 d . . .
C6 C 0.83518(11) 0.06011(13) -0.38785(10) 0.0205(6) Uani 1 1 d . . .
N7 N 0.77305(9) 0.14609(10) 0.10411(8) 0.0201(5) Uani 1 1 d . . .
C7 C 0.84102(11) 0.10929(13) -0.41944(10) 0.0237(7) Uani 1 1 d . . .
N8 N 0.65803(9) 0.14275(10) 0.09863(8) 0.0202(5) Uani 1 1 d . . .
C8 C 0.89499(12) 0.13960(14) -0.40836(11) 0.0294(7) Uani 1 1 d . . .
H8 H 0.8999 0.1725 -0.4295 0.035 Uiso 1 1 calc R . .
N9 N 0.71539(12) 0.26200(14) 0.11367(13) 0.0292(7) Uani 1 1 d . . .
C9 C 0.94212(12) 0.12322(15) -0.36709(12) 0.0341(8) Uani 1 1 d . . .
H9 H 0.9786 0.1457 -0.3595 0.041 Uiso 1 1 calc R . .
N10 N 0.77559(8) 0.41026(10) 0.22706(8) 0.0186(5) Uani 1 1 d . . .
C10 C 0.93623(11) 0.07432(14) -0.33698(11) 0.0296(7) Uani 1 1 d . . .
H10 H 0.9690 0.0631 -0.3089 0.036 Uiso 1 1 calc R . .
N11 N 0.85385(9) 0.34364(11) 0.30159(8) 0.0223(5) Uani 1 1 d . . .
C11 C 0.88340(11) 0.04097(13) -0.34672(10) 0.0225(7) Uani 1 1 d . . .
N12 N 0.84315(11) 0.31172(14) 0.20376(10) 0.0278(6) Uani 1 1 d . . .
C12 C 0.88014(11) -0.01454(13) -0.31346(10) 0.0267(7) Uani 1 1 d . . .
H12 H 0.8389 -0.0320 -0.3256 0.032 Uiso 1 1 calc R . .
C13 C 0.92247(14) -0.06846(15) -0.31560(13) 0.0496(9) Uani 1 1 d . . .
H13A H 0.9132 -0.0828 -0.3498 0.074 Uiso 1 1 calc R . .
H13B H 0.9180 -0.1045 -0.2952 0.074 Uiso 1 1 calc R . .
H13C H 0.9633 -0.0527 -0.3032 0.074 Uiso 1 1 calc R . .
C14 C 0.89323(13) 0.00783(15) -0.26009(11) 0.0398(8) Uani 1 1 d . . .
H14A H 0.9344 0.0222 -0.2466 0.060 Uiso 1 1 calc R . .
H14B H 0.8868 -0.0278 -0.2403 0.060 Uiso 1 1 calc R . .
H14C H 0.8668 0.0434 -0.2593 0.060 Uiso 1 1 calc R . .
C15 C 0.79113(12) 0.12760(14) -0.46620(10) 0.0278(7) Uani 1 1 d . . .
H15 H 0.7536 0.1090 -0.4640 0.033 Uiso 1 1 calc R . .
C16 C 0.78279(13) 0.20011(14) -0.47217(12) 0.0414(8) Uani 1 1 d . . .
H16A H 0.7767 0.2181 -0.4428 0.062 Uiso 1 1 calc R . .
H16B H 0.7482 0.2094 -0.5012 0.062 Uiso 1 1 calc R . .
H16C H 0.8181 0.2194 -0.4764 0.062 Uiso 1 1 calc R . .
C17 C 0.80137(15) 0.09883(17) -0.51164(11) 0.0523(10) Uani 1 1 d . . .
H17A H 0.8378 0.1167 -0.5149 0.078 Uiso 1 1 calc R . .
H17B H 0.7678 0.1093 -0.5411 0.078 Uiso 1 1 calc R . .
H17C H 0.8051 0.0521 -0.5080 0.078 Uiso 1 1 calc R . .
C18 C 0.60749(11) 0.04885(13) -0.41164(10) 0.0212(7) Uani 1 1 d . . .
C19 C 0.58093(11) 0.03991(13) -0.37510(10) 0.0255(7) Uani 1 1 d . . .
C20 C 0.52705(12) 0.07005(15) -0.38208(12) 0.0348(8) Uani 1 1 d . . .
H20 H 0.5084 0.0651 -0.3579 0.042 Uiso 1 1 calc R . .
C21 C 0.49996(12) 0.10665(15) -0.42275(13) 0.0391(9) Uani 1 1 d . . .
H21 H 0.4631 0.1267 -0.4264 0.047 Uiso 1 1 calc R . .
C22 C 0.52599(12) 0.11462(14) -0.45847(12) 0.0345(8) Uani 1 1 d . . .
H22 H 0.5066 0.1398 -0.4868 0.041 Uiso 1 1 calc R . .
C23 C 0.58006(11) 0.08644(13) -0.45361(11) 0.0255(7) Uani 1 1 d . . .
C24 C 0.60705(13) 0.09527(15) -0.49412(11) 0.0357(8) Uani 1 1 d . . .
H24 H 0.6487 0.0792 -0.4812 0.043 Uiso 1 1 calc R . .
C25 C 0.60929(15) 0.16551(17) -0.50840(14) 0.0631(11) Uani 1 1 d . . .
H25A H 0.5689 0.1813 -0.5246 0.095 Uiso 1 1 calc R . .
H25B H 0.6320 0.1693 -0.5310 0.095 Uiso 1 1 calc R . .
H25C H 0.6284 0.1910 -0.4787 0.095 Uiso 1 1 calc R . .
C26 C 0.57435(15) 0.05563(19) -0.53956(12) 0.0599(11) Uani 1 1 d . . .
H26A H 0.5752 0.0102 -0.5304 0.090 Uiso 1 1 calc R . .
H26B H 0.5936 0.0610 -0.5645 0.090 Uiso 1 1 calc R . .
H26C H 0.5332 0.0702 -0.5530 0.090 Uiso 1 1 calc R . .
C27 C 0.60855(12) -0.00047(14) -0.32952(11) 0.0317(8) Uani 1 1 d . . .
H27 H 0.6455 -0.0199 -0.3322 0.038 Uiso 1 1 calc R . .
C28 C 0.56775(14) -0.05567(16) -0.32595(13) 0.0515(10) Uani 1 1 d . . .
H28A H 0.5328 -0.0382 -0.3199 0.077 Uiso 1 1 calc R . .
H28B H 0.5891 -0.0842 -0.2988 0.077 Uiso 1 1 calc R . .
H28C H 0.5553 -0.0799 -0.3569 0.077 Uiso 1 1 calc R . .
C29 C 0.62630(13) 0.04079(15) -0.28227(11) 0.0387(8) Uani 1 1 d . . .
H29A H 0.6537 0.0746 -0.2846 0.058 Uiso 1 1 calc R . .
H29B H 0.6457 0.0136 -0.2537 0.058 Uiso 1 1 calc R . .
H29C H 0.5908 0.0603 -0.2785 0.058 Uiso 1 1 calc R . .
C30 C 0.74999(12) 0.38774(14) -0.23771(11) 0.0337(8) Uani 1 1 d . . .
H30A H 0.7302 0.3926 -0.2733 0.051 Uiso 1 1 calc R . .
H30B H 0.7802 0.4211 -0.2259 0.051 Uiso 1 1 calc R . .
H30C H 0.7208 0.3918 -0.2208 0.051 Uiso 1 1 calc R . .
C31 C 0.77865(11) 0.32294(13) -0.22725(11) 0.0233(7) Uani 1 1 d . . .
C32 C 0.80927(11) 0.30717(13) -0.17818(10) 0.0239(7) Uani 1 1 d . . .
H32 H 0.8052 0.3358 -0.1538 0.029 Uiso 1 1 calc R . .
C33 C 0.84464(11) 0.25455(14) -0.16167(10) 0.0263(7) Uani 1 1 d . . .
C34 C 0.87813(13) 0.24797(15) -0.10702(10) 0.0383(8) Uani 1 1 d . . .
H34A H 0.8590 0.2154 -0.0929 0.057 Uiso 1 1 calc R . .
H34B H 0.8780 0.2892 -0.0907 0.057 Uiso 1 1 calc R . .
H34C H 0.9190 0.2351 -0.1021 0.057 Uiso 1 1 calc R . .
C35 C 0.74415(11) 0.29995(13) -0.31490(10) 0.0224(7) Uani 1 1 d . . .
C36 C 0.68263(11) 0.29120(14) -0.33478(10) 0.0263(7) Uani 1 1 d . . .
C37 C 0.65496(13) 0.30740(16) -0.38410(12) 0.0406(9) Uani 1 1 d . . .
H37 H 0.6132 0.3028 -0.3982 0.049 Uiso 1 1 calc R . .
C38 C 0.68667(14) 0.33000(16) -0.41286(12) 0.0463(9) Uani 1 1 d . . .
H38 H 0.6672 0.3394 -0.4467 0.056 Uiso 1 1 calc R . .
C39 C 0.74644(13) 0.33871(15) -0.39229(11) 0.0393(8) Uani 1 1 d . . .
H39 H 0.7678 0.3551 -0.4122 0.047 Uiso 1 1 calc R . .
C40 C 0.77679(11) 0.32445(13) -0.34338(11) 0.0260(7) Uani 1 1 d . . .
C41 C 0.84248(12) 0.33851(14) -0.32207(11) 0.0310(7) Uani 1 1 d . . .
H41 H 0.8580 0.3192 -0.2884 0.037 Uiso 1 1 calc R . .
C42 C 0.87680(13) 0.30961(16) -0.35350(11) 0.0432(9) Uani 1 1 d . . .
H42A H 0.8665 0.2641 -0.3596 0.065 Uiso 1 1 calc R . .
H42B H 0.9194 0.3137 -0.3360 0.065 Uiso 1 1 calc R . .
H42C H 0.8664 0.3325 -0.3850 0.065 Uiso 1 1 calc R . .
C43 C 0.85268(14) 0.41108(16) -0.31733(13) 0.0497(9) Uani 1 1 d . . .
H43A H 0.8371 0.4310 -0.3500 0.075 Uiso 1 1 calc R . .
H43B H 0.8952 0.4198 -0.3031 0.075 Uiso 1 1 calc R . .
H43C H 0.8323 0.4289 -0.2958 0.075 Uiso 1 1 calc R . .
C44 C 0.64498(12) 0.26749(14) -0.30518(11) 0.0330(8) Uani 1 1 d . . .
H44 H 0.6719 0.2566 -0.2713 0.040 Uiso 1 1 calc R . .
C45 C 0.60161(13) 0.31907(16) -0.30043(14) 0.0536(10) Uani 1 1 d . . .
H45A H 0.5737 0.3293 -0.3331 0.080 Uiso 1 1 calc R . .
H45B H 0.6236 0.3578 -0.2857 0.080 Uiso 1 1 calc R . .
H45C H 0.5798 0.3031 -0.2794 0.080 Uiso 1 1 calc R . .
C46 C 0.61026(12) 0.20730(14) -0.32762(12) 0.0420(9) Uani 1 1 d . . .
H46A H 0.5832 0.2170 -0.3608 0.063 Uiso 1 1 calc R . .
H46B H 0.5875 0.1927 -0.3069 0.063 Uiso 1 1 calc R . .
H46C H 0.6378 0.1735 -0.3296 0.063 Uiso 1 1 calc R . .
C47 C 0.89753(12) 0.15959(14) -0.17392(10) 0.0260(7) Uani 1 1 d . . .
C48 C 0.88616(12) 0.10192(14) -0.15360(10) 0.0299(7) Uani 1 1 d . . .
C49 C 0.93171(13) 0.05793(15) -0.13833(11) 0.0378(8) Uani 1 1 d . . .
H49 H 0.9251 0.0182 -0.1248 0.045 Uiso 1 1 calc R . .
C50 C 0.98650(14) 0.07005(17) -0.14221(11) 0.0430(9) Uani 1 1 d . . .
H50 H 1.0170 0.0388 -0.1316 0.052 Uiso 1 1 calc R . .
C51 C 0.99709(13) 0.12724(17) -0.16134(12) 0.0400(9) Uani 1 1 d . . .
H51 H 1.0353 0.1355 -0.1633 0.048 Uiso 1 1 calc R . .
C52 C 0.95295(12) 0.17325(15) -0.17794(10) 0.0303(7) Uani 1 1 d . . .
C53 C 0.96733(12) 0.23686(16) -0.19763(12) 0.0394(8) Uani 1 1 d . . .
H53 H 0.9290 0.2591 -0.2149 0.047 Uiso 1 1 calc R . .
C54 C 1.00385(13) 0.28049(17) -0.15544(13) 0.0528(10) Uani 1 1 d . . .
H54A H 0.9805 0.2912 -0.1343 0.079 Uiso 1 1 calc R . .
H54B H 1.0143 0.3200 -0.1691 0.079 Uiso 1 1 calc R . .
H54C H 1.0400 0.2581 -0.1360 0.079 Uiso 1 1 calc R . .
C55 C 0.99998(13) 0.22803(18) -0.23499(13) 0.0567(10) Uani 1 1 d . . .
H55A H 1.0395 0.2104 -0.2182 0.085 Uiso 1 1 calc R . .
H55B H 1.0036 0.2696 -0.2496 0.085 Uiso 1 1 calc R . .
H55C H 0.9776 0.1984 -0.2610 0.085 Uiso 1 1 calc R . .
C56 C 0.82755(13) 0.08674(15) -0.14647(11) 0.0343(8) Uani 1 1 d . . .
H56 H 0.8011 0.1249 -0.1575 0.041 Uiso 1 1 calc R . .
C57 C 0.83622(15) 0.07487(17) -0.09162(12) 0.0526(10) Uani 1 1 d . . .
H57A H 0.8562 0.0336 -0.0814 0.079 Uiso 1 1 calc R . .
H57B H 0.7976 0.0741 -0.0869 0.079 Uiso 1 1 calc R . .
H57C H 0.8604 0.1094 -0.0717 0.079 Uiso 1 1 calc R . .
C58 C 0.79680(13) 0.02931(15) -0.17716(12) 0.0432(9) Uani 1 1 d . . .
H58A H 0.7906 0.0377 -0.2120 0.065 Uiso 1 1 calc R . .
H58B H 0.7585 0.0223 -0.1726 0.065 Uiso 1 1 calc R . .
H58C H 0.8215 -0.0090 -0.1666 0.065 Uiso 1 1 calc R . .
C59 C 0.80488(13) 0.06169(15) 0.05982(12) 0.0442(9) Uani 1 1 d . . .
H59A H 0.8425 0.0817 0.0671 0.053 Uiso 1 1 calc R . .
H59B H 0.7966 0.0231 0.0412 0.053 Uiso 1 1 calc R . .
C60 C 0.76159(12) 0.08920(14) 0.07663(10) 0.0280(7) Uani 1 1 d . . .
C61 C 0.70514(11) 0.06064(14) 0.06531(10) 0.0275(7) Uani 1 1 d . . .
H61 H 0.7007 0.0201 0.0494 0.033 Uiso 1 1 calc R . .
C62 C 0.65538(11) 0.08370(13) 0.07418(10) 0.0218(7) Uani 1 1 d . . .
C63 C 0.60082(12) 0.04874(13) 0.05774(11) 0.0306(7) Uani 1 1 d . . .
H63A H 0.5897 0.0359 0.0863 0.046 Uiso 1 1 calc R . .
H63B H 0.6057 0.0104 0.0398 0.046 Uiso 1 1 calc R . .
H63C H 0.5697 0.0760 0.0359 0.046 Uiso 1 1 calc R . .
C64 C 0.83070(11) 0.17554(13) 0.11547(10) 0.0222(7) Uani 1 1 d . . .
C65 C 0.83960(11) 0.22286(14) 0.08359(10) 0.0262(7) Uani 1 1 d . . .
C66 C 0.89330(12) 0.25355(15) 0.09700(11) 0.0329(8) Uani 1 1 d . . .
H66 H 0.8994 0.2862 0.0761 0.039 Uiso 1 1 calc R . .
C67 C 0.93882(12) 0.23867(15) 0.13972(12) 0.0358(8) Uani 1 1 d . . .
H67 H 0.9751 0.2616 0.1486 0.043 Uiso 1 1 calc R . .
C68 C 0.93071(11) 0.18981(15) 0.16933(11) 0.0313(8) Uani 1 1 d . . .
H68 H 0.9625 0.1781 0.1980 0.038 Uiso 1 1 calc R . .
C69 C 0.87731(11) 0.15758(13) 0.15829(10) 0.0216(7) Uani 1 1 d . . .
C70 C 0.87177(12) 0.10351(14) 0.19182(10) 0.0275(7) Uani 1 1 d . . .
H70 H 0.8298 0.0881 0.1799 0.033 Uiso 1 1 calc R . .
C71 C 0.88619(13) 0.12651(15) 0.24509(10) 0.0376(8) Uani 1 1 d . . .
H71A H 0.9277 0.1400 0.2580 0.056 Uiso 1 1 calc R . .
H71B H 0.8796 0.0914 0.2653 0.056 Uiso 1 1 calc R . .
H71C H 0.8605 0.1628 0.2460 0.056 Uiso 1 1 calc R . .
C72 C 0.91206(14) 0.04674(16) 0.18955(12) 0.0516(10) Uani 1 1 d . . .
H72A H 0.9025 0.0325 0.1553 0.077 Uiso 1 1 calc R . .
H72B H 0.9058 0.0112 0.2096 0.077 Uiso 1 1 calc R . .
H72C H 0.9536 0.0604 0.2023 0.077 Uiso 1 1 calc R . .
C73 C 0.79341(13) 0.23818(15) 0.03411(11) 0.0351(8) Uani 1 1 d . . .
H73 H 0.7566 0.2136 0.0313 0.042 Uiso 1 1 calc R . .
C74 C 0.77817(14) 0.30938(17) 0.02829(14) 0.0586(11) Uani 1 1 d . . .
H74A H 0.7661 0.3238 0.0560 0.088 Uiso 1 1 calc R . .
H74B H 0.7456 0.3164 -0.0027 0.088 Uiso 1 1 calc R . .
H74C H 0.8130 0.3338 0.0278 0.088 Uiso 1 1 calc R . .
C75 C 0.81606(14) 0.2164(2) -0.00791(12) 0.0644(12) Uani 1 1 d . . .
H75A H 0.8523 0.2399 -0.0056 0.097 Uiso 1 1 calc R . .
H75B H 0.7857 0.2253 -0.0398 0.097 Uiso 1 1 calc R . .
H75C H 0.8245 0.1703 -0.0049 0.097 Uiso 1 1 calc R . .
C76 C 0.60257(11) 0.17036(12) 0.09919(10) 0.0197(6) Uani 1 1 d . . .
C77 C 0.58325(11) 0.15953(13) 0.13975(10) 0.0206(6) Uani 1 1 d . . .
C78 C 0.53017(11) 0.18692(13) 0.13861(11) 0.0267(7) Uani 1 1 d . . .
H78 H 0.5169 0.1806 0.1659 0.032 Uiso 1 1 calc R . .
C79 C 0.49618(12) 0.22271(14) 0.09969(11) 0.0309(8) Uani 1 1 d . . .
H79 H 0.4598 0.2405 0.0999 0.037 Uiso 1 1 calc R . .
C80 C 0.51553(11) 0.23276(14) 0.05976(11) 0.0309(7) Uani 1 1 d . . .
H80 H 0.4920 0.2577 0.0327 0.037 Uiso 1 1 calc R . .
C81 C 0.56842(11) 0.20703(13) 0.05881(10) 0.0231(7) Uani 1 1 d . . .
C82 C 0.58577(12) 0.21814(14) 0.01269(10) 0.0295(7) Uani 1 1 d . . .
H82 H 0.6266 0.2008 0.0192 0.035 Uiso 1 1 calc R . .
C83 C 0.58657(14) 0.28986(15) 0.00121(12) 0.0439(9) Uani 1 1 d . . .
H83A H 0.5464 0.3072 -0.0075 0.066 Uiso 1 1 calc R . .
H83B H 0.6013 0.2959 -0.0265 0.066 Uiso 1 1 calc R . .
H83C H 0.6126 0.3124 0.0302 0.066 Uiso 1 1 calc R . .
C84 C 0.54391(14) 0.18270(16) -0.03180(11) 0.0475(9) Uani 1 1 d . . .
H84A H 0.5445 0.1367 -0.0245 0.071 Uiso 1 1 calc R . .
H84B H 0.5568 0.1894 -0.0604 0.071 Uiso 1 1 calc R . .
H84C H 0.5036 0.1993 -0.0391 0.071 Uiso 1 1 calc R . .
C85 C 0.61699(12) 0.11874(13) 0.18379(10) 0.0260(7) Uani 1 1 d . . .
H85 H 0.6532 0.1020 0.1780 0.031 Uiso 1 1 calc R . .
C86 C 0.57991(13) 0.06090(14) 0.18920(12) 0.0372(8) Uani 1 1 d . . .
H86A H 0.5451 0.0760 0.1967 0.056 Uiso 1 1 calc R . .
H86B H 0.6039 0.0333 0.2160 0.056 Uiso 1 1 calc R . .
H86C H 0.5671 0.0365 0.1584 0.056 Uiso 1 1 calc R . .
C87 C 0.63705(12) 0.15820(14) 0.23151(10) 0.0332(8) Uani 1 1 d . . .
H87A H 0.6621 0.1938 0.2280 0.050 Uiso 1 1 calc R . .
H87B H 0.6596 0.1307 0.2590 0.050 Uiso 1 1 calc R . .
H87C H 0.6023 0.1753 0.2381 0.050 Uiso 1 1 calc R . .
C88 C 0.74637(11) 0.51688(13) 0.24797(11) 0.0293(7) Uani 1 1 d . . .
H88A H 0.7580 0.5369 0.2218 0.044 Uiso 1 1 calc R . .
H88B H 0.7569 0.5453 0.2767 0.044 Uiso 1 1 calc R . .
H88C H 0.7035 0.5095 0.2362 0.044 Uiso 1 1 calc R . .
C89 C 0.77786(11) 0.45423(13) 0.26201(10) 0.0216(7) Uani 1 1 d . . .
C90 C 0.80996(11) 0.44325(13) 0.31157(10) 0.0237(7) Uani 1 1 d . . .
H90 H 0.8054 0.4737 0.3346 0.028 Uiso 1 1 calc R . .
C91 C 0.84758(11) 0.39253(14) 0.33032(11) 0.0251(7) Uani 1 1 d . . .
C92 C 0.88300(13) 0.39221(15) 0.38453(10) 0.0400(8) Uani 1 1 d . . .
H92A H 0.9135 0.3589 0.3912 0.060 Uiso 1 1 calc R . .
H92B H 0.8567 0.3833 0.4035 0.060 Uiso 1 1 calc R . .
H92C H 0.9018 0.4342 0.3940 0.060 Uiso 1 1 calc R . .
C94 C 0.67914(11) 0.41185(13) 0.15935(10) 0.0225(7) Uani 1 1 d . . .
C95 C 0.64754(12) 0.42219(14) 0.10995(11) 0.0327(8) Uani 1 1 d . . .
H95 H 0.6059 0.4155 0.0984 0.039 Uiso 1 1 calc R . .
C96 C 0.67536(13) 0.44209(15) 0.07689(11) 0.0394(8) Uani 1 1 d . . .
H96 H 0.6531 0.4475 0.0430 0.047 Uiso 1 1 calc R . .
C97 C 0.73490(13) 0.45369(14) 0.09374(11) 0.0351(8) Uani 1 1 d . . .
H97 H 0.7536 0.4679 0.0712 0.042 Uiso 1 1 calc R . .
C98 C 0.76906(12) 0.44535(13) 0.14300(10) 0.0257(7) Uani 1 1 d . . .
C99 C 0.83404(12) 0.46425(14) 0.15990(11) 0.0317(8) Uani 1 1 d . . .
H99 H 0.8525 0.4512 0.1951 0.038 Uiso 1 1 calc R . .
C100 C 0.84027(14) 0.53673(16) 0.15658(13) 0.0505(10) Uani 1 1 d . . .
H10A H 0.8223 0.5505 0.1223 0.076 Uiso 1 1 calc R . .
H10B H 0.8823 0.5483 0.1684 0.076 Uiso 1 1 calc R . .
H10C H 0.8202 0.5580 0.1770 0.076 Uiso 1 1 calc R . .
C101 C 0.86770(13) 0.43065(16) 0.12955(12) 0.0473(9) Uani 1 1 d . . .
H10D H 0.8590 0.3846 0.1277 0.071 Uiso 1 1 calc R . .
H10E H 0.9103 0.4373 0.1454 0.071 Uiso 1 1 calc R . .
H10F H 0.8552 0.4487 0.0962 0.071 Uiso 1 1 calc R . .
C102 C 0.64579(11) 0.39141(14) 0.19353(11) 0.0285(7) Uani 1 1 d . . .
H102 H 0.6747 0.3880 0.2277 0.034 Uiso 1 1 calc R . .
C103 C 0.61636(12) 0.32612(14) 0.17876(12) 0.0366(8) Uani 1 1 d . . .
H10G H 0.5881 0.3285 0.1452 0.055 Uiso 1 1 calc R . .
H10H H 0.5955 0.3141 0.2015 0.055 Uiso 1 1 calc R . .
H10I H 0.6466 0.2939 0.1801 0.055 Uiso 1 1 calc R . .
C104 C 0.59862(13) 0.44153(15) 0.19362(13) 0.0508(10) Uani 1 1 d . . .
H10J H 0.6171 0.4840 0.2009 0.076 Uiso 1 1 calc R . .
H10K H 0.5811 0.4302 0.2188 0.076 Uiso 1 1 calc R . .
H10L H 0.5677 0.4423 0.1612 0.076 Uiso 1 1 calc R . .
C105 C 0.90068(11) 0.29604(13) 0.32149(10) 0.0247(7) Uani 1 1 d . . .
C106 C 0.89042(12) 0.24099(14) 0.34546(10) 0.0268(7) Uani 1 1 d . . .
C107 C 0.93645(13) 0.19732(15) 0.36221(11) 0.0358(8) Uani 1 1 d . . .
H107 H 0.9306 0.1595 0.3784 0.043 Uiso 1 1 calc R . .
C108 C 0.99004(14) 0.20711(16) 0.35605(12) 0.0412(9) Uani 1 1 d . . .
H108 H 1.0207 0.1763 0.3679 0.049 Uiso 1 1 calc R . .
C109 C 0.99952(13) 0.26151(16) 0.33268(11) 0.0366(8) Uani 1 1 d . . .
H109 H 1.0369 0.2678 0.3285 0.044 Uiso 1 1 calc R . .
C110 C 0.95557(12) 0.30724(14) 0.31506(10) 0.0286(7) Uani 1 1 d . . .
C111 C 0.96920(12) 0.36828(15) 0.29211(11) 0.0348(8) Uani 1 1 d . . .
H111 H 0.9309 0.3913 0.2761 0.042 Uiso 1 1 calc R . .
C112 C 0.99731(14) 0.35491(19) 0.25210(12) 0.0574(11) Uani 1 1 d . . .
H11A H 1.0371 0.3371 0.2674 0.086 Uiso 1 1 calc R . .
H11B H 0.9999 0.3950 0.2352 0.086 Uiso 1 1 calc R . .
H11C H 0.9728 0.3241 0.2283 0.086 Uiso 1 1 calc R . .
C113 C 1.00933(13) 0.41271(16) 0.33150(13) 0.0487(9) Uani 1 1 d . . .
H11D H 0.9901 0.4231 0.3558 0.073 Uiso 1 1 calc R . .
H11E H 1.0165 0.4523 0.3160 0.073 Uiso 1 1 calc R . .
H11F H 1.0471 0.3912 0.3480 0.073 Uiso 1 1 calc R . .
C114 C 0.83271(13) 0.22886(14) 0.35516(11) 0.0324(8) Uani 1 1 d . . .
H114 H 0.8055 0.2656 0.3411 0.039 Uiso 1 1 calc R . .
C115 C 0.84338(15) 0.22632(18) 0.41108(12) 0.0560(10) Uani 1 1 d . . .
H11G H 0.8668 0.1882 0.4252 0.084 Uiso 1 1 calc R . .
H11H H 0.8052 0.2243 0.4167 0.084 Uiso 1 1 calc R . .
H11I H 0.8648 0.2649 0.4268 0.084 Uiso 1 1 calc R . .
C116 C 0.80237(14) 0.16754(16) 0.33073(12) 0.0460(9) Uani 1 1 d . . .
H11J H 0.7927 0.1710 0.2950 0.069 Uiso 1 1 calc R . .
H11K H 0.7659 0.1611 0.3385 0.069 Uiso 1 1 calc R . .
H11L H 0.8289 0.1310 0.3430 0.069 Uiso 1 1 calc R . .
C117 C 0.67922(15) 0.1801(3) -0.17427(15) 0.0677(13) Uani 1 1 d . . .
H117 H 0.6845 0.1676 -0.2043 0.081 Uiso 1 1 calc R . .
C118 C 0.67474(15) 0.2435(2) -0.16422(15) 0.0649(12) Uani 1 1 d . . .
H118 H 0.6761 0.2751 -0.1876 0.078 Uiso 1 1 calc R . .
C119 C 0.66827(14) 0.2619(2) -0.12055(15) 0.0574(10) Uani 1 1 d . . .
H119 H 0.6657 0.3061 -0.1134 0.069 Uiso 1 1 calc R . .
C120 C 0.66557(14) 0.2161(2) -0.08732(14) 0.0581(11) Uani 1 1 d . . .
H120 H 0.6611 0.2290 -0.0571 0.070 Uiso 1 1 calc R . .
C121 C 0.66915(15) 0.1527(2) -0.09665(16) 0.0650(12) Uani 1 1 d . . .
H121 H 0.6670 0.1214 -0.0733 0.078 Uiso 1 1 calc R . .
C122 C 0.67601(15) 0.1341(2) -0.14091(18) 0.0705(13) Uani 1 1 d . . .
H122 H 0.6785 0.0899 -0.1480 0.085 Uiso 1 1 calc R . .
C29A C 0.6662(6) 0.2677(8) 0.3958(4) 0.058(3) Uani 0.539(12) 1 d PDU A 1
H29D H 0.6593 0.2310 0.4127 0.069 Uiso 0.539(12) 1 calc PR A 1
C30A C 0.6664(7) 0.3280(9) 0.4150(5) 0.069(3) Uani 0.539(12) 1 d PDU A 1
H30D H 0.6603 0.3330 0.4458 0.083 Uiso 0.539(12) 1 calc PR A 1
C31A C 0.6753(6) 0.3811(7) 0.3903(6) 0.072(3) Uani 0.539(12) 1 d PDU A 1
H31A H 0.6752 0.4225 0.4040 0.086 Uiso 0.539(12) 1 calc PR A 1
C32A C 0.6844(8) 0.3747(6) 0.3455(7) 0.062(3) Uani 0.539(12) 1 d PDU A 1
H32A H 0.6903 0.4118 0.3285 0.074 Uiso 0.539(12) 1 calc PR A 1
C33A C 0.6849(6) 0.3151(7) 0.3256(4) 0.051(3) Uani 0.539(12) 1 d PDU A 1
H33A H 0.6911 0.3106 0.2948 0.061 Uiso 0.539(12) 1 calc PR A 1
C34A C 0.6762(5) 0.2613(5) 0.3510(4) 0.051(3) Uani 0.539(12) 1 d PDU A 1
H34D H 0.6771 0.2197 0.3377 0.061 Uiso 0.539(12) 1 calc PR A 1
C29B C 0.6601(7) 0.3003(7) 0.4125(6) 0.048(3) Uani 0.461(12) 1 d PDU A 2
H29E H 0.6490 0.2809 0.4380 0.058 Uiso 0.461(12) 1 calc PR A 2
C30B C 0.6682(6) 0.3658(7) 0.4123(5) 0.050(3) Uani 0.461(12) 1 d PDU A 2
H30E H 0.6629 0.3918 0.4376 0.060 Uiso 0.461(12) 1 calc PR A 2
C31B C 0.6844(8) 0.3932(7) 0.3745(6) 0.061(3) Uani 0.461(12) 1 d PDU A 2
H31B H 0.6900 0.4383 0.3737 0.074 Uiso 0.461(12) 1 calc PR A 2
C32B C 0.6923(9) 0.3547(10) 0.3387(6) 0.062(4) Uani 0.461(12) 1 d PDU A 2
H32B H 0.7046 0.3738 0.3137 0.074 Uiso 0.461(12) 1 calc PR A 2
C33B C 0.6830(7) 0.2898(9) 0.3375(6) 0.058(3) Uani 0.461(12) 1 d PDU A 2
H33B H 0.6867 0.2642 0.3113 0.070 Uiso 0.461(12) 1 calc PR A 2
C34B C 0.6680(7) 0.2626(7) 0.3754(7) 0.057(3) Uani 0.461(12) 1 d PDU A 2
H34E H 0.6631 0.2174 0.3762 0.068 Uiso 0.461(12) 1 calc PR A 2
C35A C 0.5241(5) 0.3359(5) 0.4792(4) 0.068(3) Uani 0.654(14) 1 d PDU B 3
H35A H 0.5289 0.3117 0.4528 0.081 Uiso 0.654(14) 1 calc PR B 3
C36A C 0.5485(4) 0.3957(6) 0.4893(3) 0.069(2) Uani 0.654(14) 1 d PDU B 3
H36A H 0.5715 0.4129 0.4710 0.082 Uiso 0.654(14) 1 calc PR B 3
C37A C 0.5390(5) 0.4301(5) 0.5266(4) 0.079(3) Uani 0.654(14) 1 d PDU B 3
H37A H 0.5544 0.4724 0.5336 0.094 Uiso 0.654(14) 1 calc PR B 3
C38A C 0.5079(4) 0.4042(5) 0.5533(4) 0.074(2) Uiso 0.654(14) 1 d PDU B 3
H38A H 0.5026 0.4281 0.5796 0.089 Uiso 0.654(14) 1 calc PR B 3
C39A C 0.4847(5) 0.3460(5) 0.5435(4) 0.064(3) Uani 0.654(14) 1 d PDU B 3
H39A H 0.4621 0.3288 0.5623 0.077 Uiso 0.654(14) 1 calc PR B 3
C40A C 0.4932(5) 0.3110(5) 0.5066(4) 0.068(3) Uani 0.654(14) 1 d PDU B 3
H40A H 0.4775 0.2688 0.5000 0.081 Uiso 0.654(14) 1 calc PR B 3
C35B C 0.5395(10) 0.3628(11) 0.4822(9) 0.069(4) Uani 0.346(14) 1 d PDU B 4
H35B H 0.5610 0.3621 0.4598 0.083 Uiso 0.346(14) 1 calc PR B 4
C36B C 0.5319(10) 0.4204(10) 0.5050(9) 0.081(4) Uani 0.346(14) 1 d PDU B 4
H36B H 0.5488 0.4586 0.4975 0.097 Uiso 0.346(14) 1 calc PR B 4
C37B C 0.5000(8) 0.4240(9) 0.5389(7) 0.076(3) Uani 0.346(14) 1 d PDU B 4
H37B H 0.4948 0.4636 0.5534 0.092 Uiso 0.346(14) 1 calc PR B 4
C38B C 0.4763(11) 0.3663(8) 0.5501(9) 0.061(4) Uani 0.346(14) 1 d PDU B 4
H38B H 0.4523 0.3668 0.5707 0.073 Uiso 0.346(14) 1 calc PR B 4
C39B C 0.4884(7) 0.3080(8) 0.5306(8) 0.052(3) Uani 0.346(14) 1 d PDU B 4
H39B H 0.4789 0.2686 0.5429 0.063 Uiso 0.346(14) 1 calc PR B 4
C40B C 0.5145(7) 0.3068(11) 0.4934(7) 0.054(4) Uani 0.346(14) 1 d PDU B 4
H40B H 0.5150 0.2682 0.4760 0.065 Uiso 0.346(14) 1 calc PR B 4
C23A C 0.8896(3) 0.3786(4) 0.5169(3) 0.055(2) Uani 0.764(10) 1 d PDU C 5
H23A H 0.9114 0.3475 0.5059 0.066 Uiso 0.764(10) 1 calc PR C 5
C24A C 0.9186(3) 0.4254(4) 0.5495(3) 0.063(2) Uani 0.764(10) 1 d PDU C 5
H24A H 0.9606 0.4269 0.5608 0.076 Uiso 0.764(10) 1 calc PR C 5
C25A C 0.8873(3) 0.4701(4) 0.5660(4) 0.068(2) Uani 0.764(10) 1 d PDU C 5
H25D H 0.9078 0.5022 0.5887 0.082 Uiso 0.764(10) 1 calc PR C 5
C26A C 0.8267(3) 0.4685(5) 0.5496(5) 0.059(2) Uani 0.764(10) 1 d PDU C 5
H26D H 0.8052 0.4997 0.5609 0.071 Uiso 0.764(10) 1 calc PR C 5
C27A C 0.7966(3) 0.4219(3) 0.5168(2) 0.0475(16) Uani 0.764(10) 1 d PDU C 5
H27A H 0.7545 0.4205 0.5056 0.057 Uiso 0.764(10) 1 calc PR C 5
C28A C 0.8285(3) 0.3769(3) 0.5001(2) 0.0472(16) Uani 0.764(10) 1 d PDU C 5
H28D H 0.8082 0.3449 0.4772 0.057 Uiso 0.764(10) 1 calc PR C 5
C23B C 0.9230(11) 0.4029(11) 0.5368(11) 0.055(4) Uani 0.236(10) 1 d PDU C 6
H23B H 0.9586 0.3831 0.5368 0.066 Uiso 0.236(10) 1 calc PR C 6
C24B C 0.9250(9) 0.4592(10) 0.5636(8) 0.056(4) Uani 0.236(10) 1 d PDU C 6
H24B H 0.9619 0.4791 0.5805 0.068 Uiso 0.236(10) 1 calc PR C 6
C25B C 0.8725(11) 0.4859(13) 0.5651(13) 0.057(4) Uani 0.236(10) 1 d PDU C 6
H25E H 0.8735 0.5247 0.5827 0.068 Uiso 0.236(10) 1 calc PR C 6
C26B C 0.8186(11) 0.4565(18) 0.5411(18) 0.063(4) Uani 0.236(10) 1 d PDU C 6
H26E H 0.7833 0.4735 0.5444 0.075 Uiso 0.236(10) 1 calc PR C 6
C27B C 0.8160(11) 0.4022(13) 0.5122(10) 0.062(4) Uani 0.236(10) 1 d PDU C 6
H27B H 0.7789 0.3835 0.4942 0.075 Uiso 0.236(10) 1 calc PR C 6
C28B C 0.8687(13) 0.3758(15) 0.5103(14) 0.061(4) Uani 0.236(10) 1 d PDU C 6
H28E H 0.8675 0.3389 0.4906 0.073 Uiso 0.236(10) 1 calc PR C 6
C141 C 0.4729(2) 0.4841(3) 0.0332(2) 0.0875(16) Uani 1 1 d . . .
H141 H 0.4536 0.4726 0.0560 0.105 Uiso 1 1 calc R . .
C142 C 0.4794(2) 0.4409(2) 0.0015(3) 0.114(2) Uani 1 1 d . . .
H142 H 0.4653 0.3985 0.0024 0.137 Uiso 1 1 calc R . .
C143 C 0.5064(2) 0.4565(3) -0.0333(2) 0.1063(18) Uani 1 1 d . . .
H143 H 0.5099 0.4255 -0.0564 0.128 Uiso 1 1 calc R . .
C93 C 0.74049(11) 0.42321(12) 0.17577(10) 0.0201(6) Uani 1 1 d . . .
H6 H 0.7200(13) 0.2890(15) 0.1344(12) 0.042(11) Uiso 1 1 d . . .
H7 H 0.8761(12) 0.2041(13) -0.2861(10) 0.031(9) Uiso 1 1 d . . .
H1 H 0.8321(12) 0.1577(14) -0.3121(11) 0.030(9) Uiso 1 1 d . . .
H2 H 0.7217(15) 0.1629(17) -0.3631(13) 0.058(14) Uiso 1 1 d . . .
H14 H 0.8346(14) 0.2802(16) 0.1855(13) 0.061(13) Uiso 1 1 d . . .
H17 H 0.7519(14) 0.0834(17) -0.2964(13) 0.071(13) Uiso 1 1 d . . .
H19 H 0.8746(13) 0.3357(15) 0.2056(11) 0.049(11) Uiso 1 1 d . . .
H4 H 0.7081(17) 0.159(2) -0.4101(16) 0.094(18) Uiso 1 1 d . . .
H5 H 0.6966(14) 0.2731(17) 0.0868(13) 0.056(14) Uiso 1 1 d . . .
H23 H 0.7517(14) 0.2118(16) 0.2041(13) 0.061(12) Uiso 1 1 d . . .
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
O1 Si1 N3 107.39(15) . .
O1 Si1 N2 113.30(11) . .
N3 Si1 N2 111.55(13) . .
O1 Si1 N1 112.10(10) . .
N3 Si1 N1 111.16(13) . .
N2 Si1 N1 101.37(10) . .
C2 N1 C6 117.72(19) . .
C2 N1 Si1 124.49(17) . .
C6 N1 Si1 117.51(17) . .
O2 Si2 N6 113.85(13) . .
O2 Si2 N5 116.75(11) . .
N6 Si2 N5 107.13(12) . .
O2 Si2 N4 111.15(10) . .
N6 Si2 N4 109.21(12) . .
N5 Si2 N4 97.40(11) . .
C4 N2 C18 118.4(2) . .
C4 N2 Si1 122.48(16) . .
C18 N2 Si1 119.04(17) . .
C1 C2 N1 121.2(2) . .
C1 C2 C3 120.3(3) . .
N1 C2 C3 118.5(2) . .
O3 Si3 N9 108.09(15) . .
O3 Si3 N8 114.15(11) . .
N9 Si3 N8 110.38(13) . .
O3 Si3 N7 109.99(11) . .
N9 Si3 N7 112.20(12) . .
N8 Si3 N7 102.03(10) . .
C4 C3 C2 127.6(3) . .
O4 Si4 N12 114.12(13) . .
O4 Si4 N11 114.52(10) . .
N12 Si4 N11 108.30(12) . .
O4 Si4 N10 112.39(10) . .
N12 Si4 N10 108.36(12) . .
N11 Si4 N10 97.85(11) . .
C31 N4 C35 119.9(2) . .
C31 N4 Si2 124.4(2) . .
C35 N4 Si2 115.42(17) . .
C3 C4 N2 121.1(2) . .
C3 C4 C5 120.5(3) . .
N2 C4 C5 118.4(2) . .
C33 N5 C47 119.3(2) . .
C33 N5 Si2 123.33(19) . .
C47 N5 Si2 117.27(18) . .
C7 C6 C11 121.3(2) . .
C7 C6 N1 118.9(2) . .
C11 C6 N1 119.8(2) . .
C60 N7 C64 118.68(19) . .
C60 N7 Si3 124.89(17) . .
C64 N7 Si3 116.39(17) . .
C8 C7 C6 118.1(3) . .
C8 C7 C15 119.4(3) . .
C6 C7 C15 122.4(2) . .
C62 N8 C76 117.5(2) . .
C62 N8 Si3 123.84(16) . .
C76 N8 Si3 118.63(17) . .
C7 C8 C9 121.4(3) . .
C10 C9 C8 119.9(3) . .
C89 N10 C93 119.7(2) . .
C89 N10 Si4 123.59(19) . .
C93 N10 Si4 115.89(17) . .
C9 C10 C11 121.4(3) . .
C91 N11 C105 119.8(2) . .
C91 N11 Si4 123.20(19) . .
C105 N11 Si4 116.76(18) . .
C10 C11 C6 117.8(3) . .
C10 C11 C12 119.2(3) . .
C6 C11 C12 123.0(2) . .
C11 C12 C13 111.1(2) . .
C11 C12 C14 111.3(2) . .
C13 C12 C14 110.3(2) . .
C7 C15 C16 112.5(2) . .
C7 C15 C17 110.8(2) . .
C16 C15 C17 110.1(3) . .
C23 C18 C19 121.1(2) . .
C23 C18 N2 119.2(2) . .
C19 C18 N2 119.7(2) . .
C20 C19 C18 117.4(3) . .
C20 C19 C27 119.6(2) . .
C18 C19 C27 123.0(2) . .
C21 C20 C19 122.0(3) . .
C20 C21 C22 120.2(3) . .
C21 C22 C23 120.9(3) . .
C22 C23 C18 118.5(3) . .
C22 C23 C24 119.5(3) . .
C18 C23 C24 122.0(2) . .
C23 C24 C26 111.4(2) . .
C23 C24 C25 112.6(3) . .
C26 C24 C25 110.0(3) . .
C19 C27 C28 111.7(2) . .
C19 C27 C29 111.5(2) . .
C28 C27 C29 110.7(2) . .
N4 C31 C32 121.1(3) . .
N4 C31 C30 121.1(3) . .
C32 C31 C30 117.8(3) . .
C33 C32 C31 126.5(3) . .
N5 C33 C32 122.3(3) . .
N5 C33 C34 118.7(3) . .
C32 C33 C34 119.0(3) . .
C40 C35 C36 121.5(3) . .
C40 C35 N4 118.9(2) . .
C36 C35 N4 119.6(2) . .
C37 C36 C35 117.6(3) . .
C37 C36 C44 118.8(2) . .
C35 C36 C44 123.6(3) . .
C38 C37 C36 121.6(3) . .
C39 C38 C37 119.4(3) . .
C38 C39 C40 122.1(3) . .
C39 C40 C35 117.7(3) . .
C39 C40 C41 119.6(3) . .
C35 C40 C41 122.6(3) . .
C40 C41 C43 109.9(2) . .
C40 C41 C42 111.9(2) . .
C43 C41 C42 109.9(2) . .
C36 C44 C46 111.9(3) . .
C36 C44 C45 111.7(3) . .
C46 C44 C45 108.9(2) . .
C52 C47 C48 122.0(3) . .
C52 C47 N5 117.3(3) . .
C48 C47 N5 120.8(2) . .
C49 C48 C47 117.4(3) . .
C49 C48 C56 119.2(3) . .
C47 C48 C56 123.5(3) . .
C50 C49 C48 121.7(3) . .
C51 C50 C49 120.0(3) . .
C50 C51 C52 121.1(3) . .
C51 C52 C47 117.8(3) . .
C51 C52 C53 119.2(3) . .
C47 C52 C53 123.0(3) . .
C52 C53 C54 111.1(3) . .
C52 C53 C55 112.7(3) . .
C54 C53 C55 109.6(2) . .
C48 C56 C58 112.1(2) . .
C48 C56 C57 110.9(2) . .
C58 C56 C57 110.0(3) . .
N7 C60 C59 120.8(2) . .
N7 C60 C61 118.7(2) . .
C59 C60 C61 120.6(3) . .
C62 C61 C60 128.9(3) . .
C61 C62 N8 119.8(2) . .
C61 C62 C63 120.6(3) . .
N8 C62 C63 119.6(2) . .
C65 C64 C69 120.4(2) . .
C65 C64 N7 119.3(2) . .
C69 C64 N7 120.3(2) . .
C66 C65 C64 118.2(3) . .
C66 C65 C73 119.2(3) . .
C64 C65 C73 122.4(3) . .
C65 C66 C67 122.3(3) . .
C66 C67 C68 118.9(3) . .
C67 C68 C69 121.6(3) . .
C68 C69 C64 118.3(3) . .
C68 C69 C70 118.9(3) . .
C64 C69 C70 122.8(2) . .
C69 C70 C71 111.5(2) . .
C69 C70 C72 110.7(2) . .
C71 C70 C72 110.3(2) . .
C65 C73 C74 112.4(3) . .
C65 C73 C75 109.6(2) . .
C74 C73 C75 109.4(3) . .
C81 C76 C77 120.8(2) . .
C81 C76 N8 119.3(2) . .
C77 C76 N8 119.9(2) . .
C78 C77 C76 117.8(3) . .
C78 C77 C85 118.7(2) . .
C76 C77 C85 123.5(2) . .
C79 C78 C77 122.5(3) . .
C78 C79 C80 119.2(3) . .
C81 C80 C79 121.1(3) . .
C80 C81 C76 118.7(2) . .
C80 C81 C82 118.1(2) . .
C76 C81 C82 123.2(2) . .
C84 C82 C83 110.0(2) . .
C84 C82 C81 111.2(2) . .
C83 C82 C81 111.1(2) . .
C77 C85 C87 111.7(2) . .
C77 C85 C86 111.0(2) . .
C87 C85 C86 110.5(2) . .
N10 C89 C90 121.5(3) . .
N10 C89 C88 120.0(3) . .
C90 C89 C88 118.5(3) . .
C91 C90 C89 126.3(3) . .
N11 C91 C90 122.0(3) . .
N11 C91 C92 119.4(3) . .
C90 C91 C92 118.6(3) . .
C95 C94 C93 118.1(3) . .
C95 C94 C102 118.8(2) . .
C93 C94 C102 123.0(2) . .
C94 C95 C96 121.6(3) . .
C97 C96 C95 119.3(3) . .
C96 C97 C98 122.0(3) . .
C97 C98 C93 118.0(2) . .
C97 C98 C99 119.1(3) . .
C93 C98 C99 122.8(3) . .
C98 C99 C100 110.4(2) . .
C98 C99 C101 112.0(2) . .
C100 C99 C101 109.5(2) . .
C94 C102 C103 111.3(2) . .
C94 C102 C104 110.8(2) . .
C103 C102 C104 109.5(2) . .
C106 C105 C110 121.7(3) . .
C106 C105 N11 120.7(2) . .
C110 C105 N11 117.7(2) . .
C107 C106 C105 117.3(3) . .
C107 C106 C114 119.6(3) . .
C105 C106 C114 123.1(2) . .
C108 C107 C106 121.9(3) . .
C107 C108 C109 120.1(3) . .
C108 C109 C110 121.2(3) . .
C109 C110 C105 117.9(3) . .
C109 C110 C111 119.2(3) . .
C105 C110 C111 122.8(2) . .
C110 C111 C113 110.9(2) . .
C110 C111 C112 112.6(3) . .
C113 C111 C112 109.9(2) . .
C106 C114 C116 112.3(2) . .
C106 C114 C115 110.6(2) . .
C116 C114 C115 109.9(3) . .
C118 C117 C122 120.0(4) . .
C117 C118 C119 120.4(4) . .
C120 C119 C118 119.5(4) . .
C121 C120 C119 121.3(4) . .
C120 C121 C122 119.2(4) . .
C117 C122 C121 119.7(4) . .
C30A C29A C34A 118.9(9) . .
C31A C30A C29A 120.7(10) . .
C30A C31A C32A 120.5(11) . .
C33A C32A C31A 120.2(11) . .
C32A C33A C34A 119.1(9) . .
C33A C34A C29A 120.6(9) . .
C30B C29B C34B 120.1(11) . .
C29B C30B C31B 119.0(10) . .
C32B C31B C30B 119.5(11) . .
C31B C32B C33B 122.4(13) . .
C32B C33B C34B 117.9(12) . .
C33B C34B C29B 121.0(11) . .
C40A C35A C36A 120.4(8) . .
C35A C36A C37A 118.3(8) . .
C38A C37A C36A 120.2(8) . .
C39A C38A C37A 121.3(9) . .
C38A C39A C40A 119.6(9) . .
C35A C40A C39A 120.3(8) . .
C40B C35B C36B 118.2(16) . .
C35B C36B C37B 123.0(17) . .
C38B C37B C36B 117.3(15) . .
C39B C38B C37B 119.4(16) . .
C40B C39B C38B 121.4(15) . .
C35B C40B C39B 119.6(14) . .
C24A C23A C28A 119.6(5) . .
C23A C24A C25A 120.6(5) . .
C26A C25A C24A 120.1(5) . .
C25A C26A C27A 120.4(5) . .
C26A C27A C28A 119.2(5) . .
C23A C28A C27A 120.1(5) . .
C28B C23B C24B 120.0(10) . .
C25B C24B C23B 119.2(10) . .
C26B C25B C24B 120.7(10) . .
C25B C26B C27B 120.3(10) . .
C26B C27B C28B 118.9(10) . .
C23B C28B C27B 120.7(10) . .
C142 C141 C143 120.1(5) . 3_665
C141 C142 C143 121.5(5) . .
C141 C143 C142 118.4(5) 3_665 .
C94 C93 C98 120.9(3) . .
C94 C93 N10 119.6(2) . .
C98 C93 N10 119.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O1 1.607(2) .
Si1 N3 1.681(3) .
Si1 N2 1.736(2) .
Si1 N1 1.742(2) .
N1 C2 1.405(3) .
N1 C6 1.446(3) .
C1 C2 1.383(3) .
Si2 O2 1.5449(19) .
Si2 N6 1.677(2) .
Si2 N5 1.793(2) .
Si2 N4 1.817(2) .
N2 C4 1.410(3) .
N2 C18 1.441(3) .
C2 C3 1.429(4) .
Si3 O3 1.607(2) .
Si3 N9 1.676(3) .
Si3 N8 1.737(2) .
Si3 N7 1.746(2) .
C3 C4 1.365(3) .
Si4 O4 1.5457(18) .
Si4 N12 1.683(2) .
Si4 N11 1.795(2) .
Si4 N10 1.805(2) .
N4 C31 1.341(3) .
N4 C35 1.462(3) .
C4 C5 1.463(3) .
N5 C33 1.353(3) .
N5 C47 1.471(3) .
C6 C7 1.408(4) .
C6 C11 1.409(4) .
N7 C60 1.400(3) .
N7 C64 1.446(3) .
C7 C8 1.377(4) .
C7 C15 1.522(4) .
N8 C62 1.408(3) .
N8 C76 1.453(3) .
C8 C9 1.382(4) .
C9 C10 1.375(4) .
N10 C89 1.348(3) .
N10 C93 1.461(3) .
C10 C11 1.388(4) .
N11 C91 1.351(3) .
N11 C105 1.464(3) .
C11 C12 1.520(4) .
C12 C13 1.528(4) .
C12 C14 1.535(4) .
C15 C16 1.526(4) .
C15 C17 1.531(4) .
C18 C23 1.406(4) .
C18 C19 1.411(4) .
C19 C20 1.388(4) .
C19 C27 1.513(4) .
C20 C21 1.367(4) .
C21 C22 1.378(4) .
C22 C23 1.386(4) .
C23 C24 1.521(4) .
C24 C26 1.525(4) .
C24 C25 1.526(4) .
C27 C28 1.535(4) .
C27 C29 1.544(4) .
C30 C31 1.499(4) .
C31 C32 1.397(4) .
C32 C33 1.370(4) .
C33 C34 1.516(4) .
C35 C40 1.404(4) .
C35 C36 1.404(3) .
C36 C37 1.394(4) .
C36 C44 1.514(4) .
C37 C38 1.379(4) .
C38 C39 1.367(4) .
C39 C40 1.385(4) .
C40 C41 1.515(4) .
C41 C43 1.530(4) .
C41 C42 1.533(4) .
C44 C46 1.524(4) .
C44 C45 1.532(4) .
C47 C52 1.400(4) .
C47 C48 1.402(4) .
C48 C49 1.380(4) .
C48 C56 1.518(4) .
C49 C50 1.377(4) .
C50 C51 1.371(4) .
C51 C52 1.389(4) .
C52 C53 1.525(4) .
C53 C54 1.536(4) .
C53 C55 1.536(4) .
C56 C58 1.524(4) .
C56 C57 1.542(4) .
C59 C60 1.404(4) .
C60 C61 1.413(4) .
C61 C62 1.385(3) .
C62 C63 1.432(3) .
C64 C65 1.410(4) .
C64 C69 1.411(4) .
C65 C66 1.372(4) .
C65 C73 1.519(4) .
C66 C67 1.380(4) .
C67 C68 1.382(4) .
C68 C69 1.385(4) .
C69 C70 1.518(4) .
C70 C71 1.532(4) .
C70 C72 1.541(4) .
C73 C74 1.524(4) .
C73 C75 1.549(4) .
C76 C81 1.404(4) .
C76 C77 1.410(3) .
C77 C78 1.384(3) .
C77 C85 1.517(4) .
C78 C79 1.366(4) .
C79 C80 1.391(4) .
C80 C81 1.384(3) .
C81 C82 1.535(4) .
C82 C84 1.529(4) .
C82 C83 1.532(4) .
C85 C87 1.534(4) .
C85 C86 1.535(4) .
C88 C89 1.494(4) .
C89 C90 1.396(4) .
C90 C91 1.377(4) .
C91 C92 1.508(4) .
C94 C95 1.387(4) .
C94 C93 1.406(3) .
C94 C102 1.520(4) .
C95 C96 1.394(4) .
C96 C97 1.367(4) .
C97 C98 1.392(4) .
C98 C93 1.414(3) .
C98 C99 1.520(4) .
C99 C100 1.523(4) .
C99 C101 1.540(4) .
C102 C103 1.526(4) .
C102 C104 1.539(4) .
C105 C106 1.402(4) .
C105 C110 1.407(4) .
C106 C107 1.387(4) .
C106 C114 1.519(4) .
C107 C108 1.368(4) .
C108 C109 1.375(4) .
C109 C110 1.385(4) .
C110 C111 1.518(4) .
C111 C113 1.530(4) .
C111 C112 1.540(4) .
C114 C116 1.522(4) .
C114 C115 1.544(4) .
C117 C118 1.365(5) .
C117 C122 1.376(5) .
C118 C119 1.371(5) .
C119 C120 1.367(5) .
C120 C121 1.356(5) .
C121 C122 1.393(5) .
C29A C30A 1.371(12) .
C29A C34A 1.393(9) .
C30A C31A 1.370(12) .
C31A C32A 1.382(12) .
C32A C33A 1.370(11) .
C33A C34A 1.392(10) .
C29B C30B 1.379(11) .
C29B C34B 1.389(12) .
C30B C31B 1.393(11) .
C31B C32B 1.367(12) .
C32B C33B 1.371(13) .
C33B C34B 1.379(12) .
C35A C40A 1.350(10) .
C35A C36A 1.365(9) .
C36A C37A 1.370(9) .
C37A C38A 1.349(10) .
C38A C39A 1.325(10) .
C39A C40A 1.360(10) .
C35B C40B 1.397(15) .
C35B C36B 1.408(16) .
C36B C37B 1.428(16) .
C37B C38B 1.411(15) .
C38B C39B 1.409(14) .
C39B C40B 1.408(14) .
C23A C24A 1.372(8) .
C23A C28A 1.380(7) .
C24A C25A 1.374(8) .
C25A C26A 1.371(8) .
C26A C27A 1.379(7) .
C27A C28A 1.391(6) .
C23B C28B 1.390(17) .
C23B C24B 1.394(16) .
C24B C25B 1.389(16) .
C25B C26B 1.388(18) .
C26B C27B 1.392(17) .
C27B C28B 1.395(17) .
C141 C142 1.326(7) .
C141 C143 1.333(6) 3_665
C142 C143 1.399(7) .
C143 C141 1.333(6) 3_665
