#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:05:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024696.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_7024696
loop_
_publ_author_name
'Grunova, Ekaterina'
'Kirillov, Evgueni'
'Roisnel, Thierry'
'Carpentier, Jean-François'
_publ_section_title
;
 Group 3 metal complexes supported by tridentate pyridine- and
 thiophene-linked bis(naphtholate) ligands: synthesis, structure, and use
 in stereoselective ring-opening polymerization of racemic lactide and
 beta-butyrolactone.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6739
_journal_page_last               6752
_journal_paper_doi               10.1039/b920283h
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C45 H65 N2 O3 Si4 Y, 2.5(C6 H6)'
_chemical_formula_sum            'C60 H80 N2 O3 Si4 Y'
_chemical_formula_weight         1078.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-02-05T16:48:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.324(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2947(9)
_cell_length_b                   23.4235(17)
_cell_length_c                   22.7434(17)
_cell_measurement_reflns_used    6778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.62
_cell_measurement_wavelength     0.71073
_cell_volume                     6006.9(8)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52124
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+5.0142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                9966
_reflns_number_total             13601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920283h.txt
_cod_data_source_block           complex5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7024696
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
Y1 Y 0.034540(19) 0.175381(9) 0.802846(9) 0.01461(6) Uani 1 1 d . . .
N1 N -0.0857(2) 0.19558(10) 0.72554(11) 0.0393(6) Uani 0.5 1 d P A .
N1A N -0.0857(2) 0.19558(10) 0.72554(11) 0.0393(6) Uani 0.25 1 d P A 1
Si4A Si -0.2092(2) 0.24443(13) 0.73786(11) 0.0382(5) Uani 0.5 1 d P A 1
H4A H -0.168(7) 0.282(4) 0.781(4) 0.05 Uiso 0.5 1 d P B 1
C4A C -0.3420(5) 0.2111(4) 0.7640(3) 0.059 Uani 0.5 1 d P A 1
H4A3 H -0.3219 0.191 0.8011 0.089 Uiso 0.5 1 calc PR A 1
H4A1 H -0.3738 0.1838 0.7345 0.089 Uiso 0.5 1 calc PR A 1
H4A2 H -0.4016 0.2404 0.7705 0.089 Uiso 0.5 1 calc PR A 1
C5A C -0.2485(7) 0.2824(3) 0.6666(3) 0.053(2) Uani 0.5 1 d P A 1
H5A3 H -0.1774 0.3006 0.6524 0.08 Uiso 0.5 1 calc PR A 1
H5A1 H -0.3086 0.3115 0.673 0.08 Uiso 0.5 1 calc PR A 1
H5A2 H -0.2799 0.2548 0.6373 0.08 Uiso 0.5 1 calc PR A 1
N1B N -0.0857(2) 0.19558(10) 0.72554(11) 0.0393(6) Uani 0.25 1 d P A 2
Si4B Si -0.1671(2) 0.25039(13) 0.71930(11) 0.0382(5) Uani 0.5 1 d P A 2
H4B H -0.140(7) 0.287(4) 0.771(4) 0.05 Uiso 0.5 1 d P C 2
C4B C -0.3241(7) 0.2344(4) 0.7112(6) 0.121 Uani 0.5 1 d P A 2
H4BA H -0.3441 0.2063 0.741 0.182 Uiso 0.5 1 calc PR A 2
H4B3 H -0.3433 0.2188 0.6718 0.182 Uiso 0.5 1 calc PR A 2
H4B2 H -0.3698 0.2694 0.7165 0.182 Uiso 0.5 1 calc PR A 2
C5B C -0.1297(13) 0.3038(4) 0.6620(4) 0.121(5) Uani 0.5 1 d P A 2
H5B3 H -0.0446 0.3122 0.6657 0.181 Uiso 0.5 1 calc PR A 2
H5B1 H -0.1747 0.339 0.6675 0.181 Uiso 0.5 1 calc PR A 2
H5B2 H -0.1503 0.2882 0.6227 0.181 Uiso 0.5 1 calc PR A 2
Si3 Si -0.06522(7) 0.14983(4) 0.66868(4) 0.0395(2) Uani 1 1 d . A .
H2 H 0.037(3) 0.1187(12) 0.6866(12) 0.05 Uiso 1 1 d . . .
C3A C -0.1864(3) 0.09662(13) 0.65614(12) 0.04 Uani 1 1 d . . .
H3C H -0.1943 0.0741 0.692 0.061 Uiso 1 1 calc R A .
H3A H -0.1677 0.0712 0.6238 0.061 Uiso 1 1 calc R . .
H3B H -0.2612 0.1165 0.646 0.061 Uiso 1 1 calc R . .
C3B C -0.0318(3) 0.18361(17) 0.59709(16) 0.0675(12) Uani 1 1 d . . .
H3F H -0.0995 0.2069 0.5827 0.101 Uiso 1 1 calc R A .
H3D H -0.017 0.1538 0.5682 0.101 Uiso 1 1 calc R . .
H3E H 0.0386 0.2079 0.6028 0.101 Uiso 1 1 calc R . .
O2 O 0.01131(13) 0.22248(6) 0.88267(7) 0.0182(3) Uani 1 1 d . A .
O1 O 0.15553(13) 0.10331(6) 0.80582(6) 0.0165(3) Uani 1 1 d . A .
O3 O 0.19806(14) 0.23277(6) 0.78760(7) 0.0191(3) Uani 1 1 d . A .
C31 C 0.2966(2) 0.23066(11) 0.83221(11) 0.0252(5) Uani 1 1 d . . .
H31A H 0.3398 0.194 0.8301 0.03 Uiso 1 1 calc R A .
H31B H 0.2673 0.2348 0.8722 0.03 Uiso 1 1 calc R . .
C32 C 0.3748(3) 0.27929(18) 0.81840(17) 0.0753(14) Uani 1 1 d . A .
H32B H 0.3595 0.3123 0.8441 0.09 Uiso 1 1 calc R . .
H32A H 0.4592 0.2682 0.8247 0.09 Uiso 1 1 calc R . .
C33 C 0.3479(3) 0.29396(16) 0.75730(14) 0.0540(9) Uani 1 1 d . . .
H33B H 0.4046 0.2751 0.732 0.065 Uiso 1 1 calc R A .
H33A H 0.3537 0.3358 0.7518 0.065 Uiso 1 1 calc R . .
C34 C 0.2246(2) 0.27407(10) 0.74138(11) 0.0241(5) Uani 1 1 d . A .
H34A H 0.1682 0.3064 0.7409 0.029 Uiso 1 1 calc R . .
H34B H 0.22 0.2556 0.7021 0.029 Uiso 1 1 calc R . .
N999 N -0.07895(16) 0.10766(7) 0.85845(8) 0.0156(4) Uani 1 1 d . A .
C15 C -0.13187(19) 0.12669(9) 0.90727(10) 0.0164(5) Uani 1 1 d . . .
C21 C -0.1745(2) 0.18671(9) 0.90996(10) 0.0175(5) Uani 1 1 d . A .
C29 C -0.2940(2) 0.19756(10) 0.92642(10) 0.0190(5) Uani 1 1 d . . .
C28 C -0.3814(2) 0.15403(10) 0.92992(10) 0.0229(5) Uani 1 1 d . A .
H28 H -0.3621 0.1158 0.9204 0.027 Uiso 1 1 calc R . .
C27 C -0.4933(2) 0.16668(11) 0.94694(11) 0.0249(6) Uani 1 1 d . . .
H27 H -0.5503 0.137 0.949 0.03 Uiso 1 1 calc R A .
C26 C -0.5246(2) 0.22290(11) 0.96127(10) 0.0250(6) Uani 1 1 d . A .
H26 H -0.6013 0.231 0.9741 0.03 Uiso 1 1 calc R . .
C25 C -0.4436(2) 0.26579(11) 0.95655(10) 0.0229(5) Uani 1 1 d . . .
H25 H -0.4655 0.3039 0.9654 0.027 Uiso 1 1 calc R A .
C30 C -0.3277(2) 0.25461(10) 0.93878(10) 0.0187(5) Uani 1 1 d . A .
C24 C -0.2425(2) 0.29875(10) 0.93436(10) 0.0198(5) Uani 1 1 d . . .
H30 H -0.2648 0.3366 0.9441 0.024 Uiso 1 1 calc R A .
C23 C -0.1298(2) 0.28977(9) 0.91680(10) 0.0173(5) Uani 1 1 d . A .
C22 C -0.0967(2) 0.23191(9) 0.90243(10) 0.0171(5) Uani 1 1 d . . .
Si2 Si -0.02186(6) 0.35135(3) 0.91702(3) 0.01980(14) Uani 1 1 d . . .
C51 C 0.0640(3) 0.35117(12) 0.84959(13) 0.0281(6) Uani 1 1 d . A .
C52 C -0.1086(2) 0.41974(10) 0.91768(12) 0.0304(6) Uani 1 1 d . A .
H52A H -0.054 0.4522 0.917 0.046 Uiso 1 1 calc R . .
H52B H -0.1528 0.4215 0.9535 0.046 Uiso 1 1 calc R . .
H52C H -0.1641 0.4212 0.883 0.046 Uiso 1 1 calc R . .
C53 C 0.0814(2) 0.34837(11) 0.98611(11) 0.0281(6) Uani 1 1 d . A .
C54 C 0.1752(3) 0.39562(16) 0.98425(15) 0.0642(11) Uani 1 1 d . . .
H54C H 0.1359 0.4329 0.9819 0.096 Uiso 1 1 calc R A .
H54A H 0.2218 0.3902 0.9497 0.096 Uiso 1 1 calc R . .
H54B H 0.2278 0.3939 1.02 0.096 Uiso 1 1 calc R . .
C55 C 0.0100(3) 0.35699(15) 1.04070(12) 0.0475(8) Uani 1 1 d . . .
H55C H -0.0535 0.3285 1.0409 0.071 Uiso 1 1 calc R A .
H55B H -0.0247 0.3954 1.0398 0.071 Uiso 1 1 calc R . .
H55A H 0.0624 0.3527 1.0763 0.071 Uiso 1 1 calc R . .
C56 C 0.1435(3) 0.29048(14) 0.99241(14) 0.0514(9) Uani 1 1 d . . .
H56C H 0.1903 0.2891 1.03 0.077 Uiso 1 1 calc R A .
H56B H 0.1959 0.2853 0.96 0.077 Uiso 1 1 calc R . .
H56A H 0.0839 0.26 0.9913 0.077 Uiso 1 1 calc R . .
C14 C -0.1449(2) 0.09078(10) 0.95538(10) 0.0205(5) Uani 1 1 d . A .
H14 H -0.1801 0.1048 0.9895 0.025 Uiso 1 1 calc R . .
C13 C -0.1066(2) 0.03471(10) 0.95334(10) 0.0224(5) Uani 1 1 d . . .
H13 H -0.1135 0.0101 0.9862 0.027 Uiso 1 1 calc R A .
C11 C -0.04437(19) 0.05201(9) 0.85576(10) 0.0152(5) Uani 1 1 d . . .
C1 C 0.00851(19) 0.03035(9) 0.80153(10) 0.0163(5) Uani 1 1 d . A .
C9 C -0.0443(2) -0.01805(9) 0.77150(10) 0.0175(5) Uani 1 1 d . . .
C8 C -0.1569(2) -0.04092(9) 0.78365(11) 0.0215(5) Uani 1 1 d . A .
H8 H -0.1996 -0.0247 0.8143 0.026 Uiso 1 1 calc R . .
C7 C -0.2051(2) -0.08591(10) 0.75195(11) 0.0254(5) Uani 1 1 d . . .
H7 H -0.2807 -0.1002 0.7608 0.031 Uiso 1 1 calc R A .
C6 C -0.1442(2) -0.11123(10) 0.70653(11) 0.0274(6) Uani 1 1 d . A .
H6 H -0.1778 -0.1428 0.6852 0.033 Uiso 1 1 calc R . .
C5 C -0.0367(2) -0.09014(9) 0.69330(11) 0.0247(5) Uani 1 1 d . . .
H5 H 0.0042 -0.1072 0.6625 0.03 Uiso 1 1 calc R A .
C10 C 0.0157(2) -0.04332(9) 0.72450(10) 0.0198(5) Uani 1 1 d . A .
C4 C 0.1267(2) -0.02042(10) 0.71013(10) 0.0218(5) Uani 1 1 d . . .
H4 H 0.1689 -0.0392 0.6808 0.026 Uiso 1 1 calc R A .
C3 C 0.1766(2) 0.02738(9) 0.73636(10) 0.0188(5) Uani 1 1 d . A .
C2 C 0.1133(2) 0.05464(9) 0.78233(10) 0.0161(5) Uani 1 1 d . A .
Si1 Si 0.32325(6) 0.05470(3) 0.71139(3) 0.02184(15) Uani 1 1 d . . .
C41 C 0.3497(2) 0.02034(11) 0.63890(11) 0.0315(6) Uani 1 1 d . A .
H41A H 0.2833 0.0289 0.6107 0.047 Uiso 1 1 calc R . .
H41B H 0.3564 -0.0211 0.6441 0.047 Uiso 1 1 calc R . .
H41C H 0.4233 0.0352 0.624 0.047 Uiso 1 1 calc R . .
C42 C 0.3224(2) 0.13343(10) 0.69721(12) 0.0307(6) Uani 1 1 d . A .
H42A H 0.3969 0.1446 0.6803 0.046 Uiso 1 1 calc R . .
H42B H 0.3142 0.1539 0.7343 0.046 Uiso 1 1 calc R . .
H42C H 0.2556 0.143 0.6695 0.046 Uiso 1 1 calc R . .
C43 C 0.4487(2) 0.03403(11) 0.76677(12) 0.0287(6) Uani 1 1 d . A .
C45A C 0.4751(6) -0.0318(3) 0.7667(3) 0.0432(9) Uani 0.5 1 d P A 1
H45B H 0.529 -0.0414 0.8006 0.065 Uiso 0.5 1 calc PR A 1
H45A H 0.512 -0.0421 0.7302 0.065 Uiso 0.5 1 calc PR A 1
H45C H 0.4007 -0.053 0.7692 0.065 Uiso 0.5 1 calc PR A 1
C46A C 0.5672(5) 0.0646(3) 0.7587(3) 0.0432(9) Uani 0.5 1 d P A 1
H46B H 0.6298 0.0465 0.7839 0.065 Uiso 0.5 1 calc PR A 1
H46C H 0.5602 0.1048 0.7696 0.065 Uiso 0.5 1 calc PR A 1
H46A H 0.5872 0.0617 0.7174 0.065 Uiso 0.5 1 calc PR A 1
C44A C 0.4189(6) 0.0456(3) 0.8333(3) 0.0432(9) Uani 0.5 1 d P A 1
H44C H 0.3514 0.0219 0.8433 0.065 Uiso 0.5 1 calc PR A 1
H44B H 0.3991 0.086 0.8382 0.065 Uiso 0.5 1 calc PR A 1
H44A H 0.4881 0.0359 0.8595 0.065 Uiso 0.5 1 calc PR A 1
C45B C 0.4288(5) -0.0267(3) 0.7852(3) 0.0324(8) Uani 0.5 1 d P A 2
H45D H 0.4959 -0.0394 0.8112 0.049 Uiso 0.5 1 calc PR A 2
H45E H 0.4219 -0.0511 0.7502 0.049 Uiso 0.5 1 calc PR A 2
H45F H 0.3556 -0.029 0.8062 0.049 Uiso 0.5 1 calc PR A 2
C46B C 0.5641(5) 0.0385(3) 0.7323(3) 0.0324(8) Uani 0.5 1 d P A 2
H46E H 0.6334 0.0314 0.7592 0.049 Uiso 0.5 1 calc PR A 2
H46F H 0.5697 0.0769 0.7154 0.049 Uiso 0.5 1 calc PR A 2
H46D H 0.5615 0.0102 0.7006 0.049 Uiso 0.5 1 calc PR A 2
C44B C 0.4525(5) 0.0753(3) 0.8159(2) 0.0324(8) Uani 0.5 1 d P A 2
H44F H 0.3759 0.0755 0.834 0.049 Uiso 0.5 1 calc PR A 2
44DE H 0.469 0.1135 0.8009 0.049 Uiso 0.5 1 calc PR A 2
H44D H 0.5151 0.0643 0.8453 0.049 Uiso 0.5 1 calc PR A 2
C12 C -0.0582(2) 0.01510(9) 0.90261(10) 0.0201(5) Uani 1 1 d . A .
H12 H -0.0343 -0.0237 0.8999 0.024 Uiso 1 1 calc R . .
H51A H 0.010(2) 0.3538(11) 0.8148(12) 0.03 Uiso 1 1 d . . .
H51B H 0.107(2) 0.3183(12) 0.8477(11) 0.03 Uiso 1 1 d . . .
H51C H 0.118(2) 0.3834(12) 0.8473(11) 0.03 Uiso 1 1 d . . .
C101 C 0.3194(3) 0.08231(17) 0.06161(15) 0.0544(9) Uani 1 1 d . . .
H101 H 0.3465 0.088 0.1015 0.065 Uiso 1 1 calc R . .
C102 C 0.3635(3) 0.03786(15) 0.03020(15) 0.0503(9) Uani 1 1 d . . .
H102 H 0.4207 0.0127 0.0482 0.06 Uiso 1 1 calc R . .
C103 C 0.3239(3) 0.03008(14) -0.02777(15) 0.0458(8) Uani 1 1 d . . .
H103 H 0.354 -0.0005 -0.05 0.055 Uiso 1 1 calc R . .
C104 C 0.2398(2) 0.06705(15) -0.05364(14) 0.0444(8) Uani 1 1 d . . .
H104 H 0.2127 0.0617 -0.0936 0.053 Uiso 1 1 calc R . .
C105 C 0.1958(3) 0.11109(15) -0.02182(15) 0.0452(8) Uani 1 1 d . . .
H105 H 0.1378 0.136 -0.0396 0.054 Uiso 1 1 calc R . .
C106 C 0.2355(3) 0.11909(16) 0.03548(15) 0.0525(9) Uani 1 1 d . . .
H106 H 0.2056 0.1499 0.0575 0.063 Uiso 1 1 calc R . .
C111 C 0.8266(3) 0.10339(11) 0.13311(12) 0.0350(7) Uani 1 1 d . . .
H111 H 0.8311 0.0675 0.1526 0.042 Uiso 1 1 calc R . .
C112 C 0.9283(3) 0.13495(11) 0.12664(12) 0.0337(6) Uani 1 1 d . . .
H112 H 1.0029 0.1209 0.1418 0.04 Uiso 1 1 calc R . .
C113 C 0.9214(3) 0.18716(12) 0.09804(12) 0.0383(7) Uani 1 1 d . . .
H113 H 0.9912 0.209 0.0937 0.046 Uiso 1 1 calc R . .
C114 C 0.8137(3) 0.20745(12) 0.07600(12) 0.0417(8) Uani 1 1 d . . .
H114 H 0.8096 0.2432 0.0562 0.05 Uiso 1 1 calc R . .
C115 C 0.7116(3) 0.17647(12) 0.08225(11) 0.0384(7) Uani 1 1 d . . .
H115 H 0.6373 0.1908 0.0669 0.046 Uiso 1 1 calc R . .
C116 C 0.7178(3) 0.12416(12) 0.11112(11) 0.0351(7) Uani 1 1 d . . .
H116 H 0.6477 0.1026 0.1158 0.042 Uiso 1 1 calc R . .
C121 C -0.0629(3) -0.02065(18) 0.54552(14) 0.0588(10) Uani 1 1 d . . .
H121 H -0.1063 -0.035 0.5769 0.071 Uiso 1 1 calc R . .
C122 C 0.0260(3) 0.01837(18) 0.55681(14) 0.0599(10) Uani 1 1 d . . .
H122 H 0.044 0.0311 0.596 0.072 Uiso 1 1 calc R . .
C123 C 0.0895(3) 0.03914(18) 0.51123(15) 0.0609(10) Uani 1 1 d . . .
H123 H 0.1512 0.0661 0.519 0.073 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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 '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
O2 Y1 O1 118.65(6) . .
O2 Y1 N1 117.51(8) . .
O1 Y1 N1 123.24(8) . .
O2 Y1 O3 88.07(5) . .
O1 Y1 O3 87.14(5) . .
N1 Y1 O3 102.37(7) . .
O2 Y1 N999 78.61(6) . .
O1 Y1 N999 80.03(6) . .
N1 Y1 N999 103.57(7) . .
O3 Y1 N999 154.01(6) . .
O2 Y1 C2 131.59(6) . .
O1 Y1 C2 23.46(6) . .
N1 Y1 C2 104.56(8) . .
O3 Y1 C2 105.99(6) . .
N999 Y1 C2 68.78(6) . .
O2 Y1 Si3 146.53(4) . .
O1 Y1 Si3 93.98(4) . .
N1 Y1 Si3 29.28(7) . .
O3 Y1 Si3 101.64(4) . .
N999 Y1 Si3 101.73(5) . .
C2 Y1 Si3 76.74(5) . .
O2 Y1 Si4B 95.55(6) . .
O1 Y1 Si4B 145.67(6) . .
N1 Y1 Si4B 22.58(8) . .
O3 Y1 Si4B 97.53(6) . .
N999 Y1 Si4B 105.83(6) . .
C2 Y1 Si4B 126.73(7) . .
Si3 Y1 Si4B 51.72(5) . .
Si4B N1 Si3 123.08(17) . .
Si3 N1 Si4A 130.09(16) . .
Si4B N1 Y1 124.95(17) . .
Si3 N1 Y1 111.39(12) . .
Si4A N1 Y1 116.67(15) . .
C4A Si4A N1 115.4(3) . .
C4A Si4A C5A 109.1(4) . .
N1 Si4A C5A 107.8(3) . .
C4A Si4A H4A 107(3) . .
N1 Si4A H4A 106(4) . .
C5A Si4A H4A 112(4) . .
C4A Si4A H4B 123(3) . .
N1 Si4A H4B 97(3) . .
C5A Si4A H4B 102(3) . .
Si4A C4A H4A3 109.5 . .
Si4A C4A H4A1 109.5 . .
H4A3 C4A H4A1 109.5 . .
Si4A C4A H4A2 109.5 . .
H4A3 C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
Si4A C5A H5A3 109.5 . .
Si4A C5A H5A1 109.5 . .
H5A3 C5A H5A1 109.5 . .
Si4A C5A H5A2 109.5 . .
H5A3 C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
N1 Si4B C4B 113.7(4) . .
N1 Si4B C5B 116.9(4) . .
C4B Si4B C5B 109.1(7) . .
C4B Si4B Y1 125.0(4) . .
C5B Si4B Y1 124.6(5) . .
N1 Si4B H4A 109(3) . .
C4B Si4B H4A 98(3) . .
C5B Si4B H4A 108(3) . .
Y1 Si4B H4A 77(3) . .
N1 Si4B H4B 108(4) . .
C4B Si4B H4B 111(3) . .
C5B Si4B H4B 97(3) . .
Y1 Si4B H4B 76(4) . .
Si4B C4B H4BA 109.5 . .
Si4B C4B H4B3 109.5 . .
H4BA C4B H4B3 109.5 . .
Si4B C4B H4B2 109.5 . .
H4BA C4B H4B2 109.5 . .
H4B3 C4B H4B2 109.5 . .
Si4B C5B H5B3 109.5 . .
Si4B C5B H5B1 109.5 . .
H5B3 C5B H5B1 109.5 . .
Si4B C5B H5B2 109.5 . .
H5B3 C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
N1 Si3 C3A 113.96(12) . .
N1 Si3 C3B 115.97(16) . .
C3A Si3 C3B 109.51(17) . .
C3A Si3 Y1 118.66(9) . .
C3B Si3 Y1 131.64(14) . .
N1 Si3 H2 104.6(12) . .
C3A Si3 H2 106.4(12) . .
C3B Si3 H2 105.5(12) . .
Y1 Si3 H2 65.7(12) . .
Si3 C3A H3C 109.5 . .
Si3 C3A H3A 109.5 . .
H3C C3A H3A 109.5 . .
Si3 C3A H3B 109.5 . .
H3C C3A H3B 109.5 . .
H3A C3A H3B 109.5 . .
Si3 C3B H3F 109.5 . .
Si3 C3B H3D 109.5 . .
H3F C3B H3D 109.5 . .
Si3 C3B H3E 109.5 . .
H3F C3B H3E 109.5 . .
H3D C3B H3E 109.5 . .
C22 O2 Y1 121.61(13) . .
C2 O1 Y1 116.22(13) . .
C31 O3 C34 109.84(17) . .
C31 O3 Y1 117.11(12) . .
C34 O3 Y1 133.03(13) . .
O3 C31 C32 105.4(2) . .
O3 C31 H31A 110.7 . .
C32 C31 H31A 110.7 . .
O3 C31 H31B 110.7 . .
C32 C31 H31B 110.7 . .
H31A C31 H31B 108.8 . .
C33 C32 C31 106.9(3) . .
C33 C32 H32B 110.3 . .
C31 C32 H32B 110.3 . .
C33 C32 H32A 110.3 . .
C31 C32 H32A 110.3 . .
H32B C32 H32A 108.6 . .
C32 C33 C34 107.5(2) . .
C32 C33 H33B 110.2 . .
C34 C33 H33B 110.2 . .
C32 C33 H33A 110.2 . .
C34 C33 H33A 110.2 . .
H33B C33 H33A 108.5 . .
O3 C34 C33 104.9(2) . .
O3 C34 H34A 110.8 . .
C33 C34 H34A 110.8 . .
O3 C34 H34B 110.8 . .
C33 C34 H34B 110.8 . .
H34A C34 H34B 108.8 . .
C11 N999 C15 119.25(18) . .
C11 N999 Y1 115.98(13) . .
C15 N999 Y1 118.51(13) . .
N999 C15 C14 120.8(2) . .
N999 C15 C21 119.97(19) . .
C14 C15 C21 119.2(2) . .
C22 C21 C29 120.3(2) . .
C22 C21 C15 120.3(2) . .
C29 C21 C15 119.12(19) . .
C30 C29 C28 117.9(2) . .
C30 C29 C21 118.8(2) . .
C28 C29 C21 123.3(2) . .
C27 C28 C29 120.8(2) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C28 C27 C26 120.9(2) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C25 C26 C27 119.5(2) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C26 C25 C30 121.3(2) . .
C26 C25 H25 119.3 . .
C30 C25 H25 119.3 . .
C25 C30 C24 121.8(2) . .
C25 C30 C29 119.5(2) . .
C24 C30 C29 118.7(2) . .
C23 C24 C30 123.6(2) . .
C23 C24 H30 118.2 . .
C30 C24 H30 118.2 . .
C24 C23 C22 117.7(2) . .
C24 C23 Si2 119.45(17) . .
C22 C23 Si2 122.70(17) . .
O2 C22 C21 120.55(19) . .
O2 C22 C23 118.77(19) . .
C21 C22 C23 120.7(2) . .
C51 Si2 C52 107.78(13) . .
C51 Si2 C23 111.28(11) . .
C52 Si2 C23 108.35(11) . .
C51 Si2 C53 110.89(13) . .
C52 Si2 C53 108.64(12) . .
C23 Si2 C53 109.81(11) . .
Si2 C51 H51A 110.0(16) . .
Si2 C51 H51B 110.2(17) . .
H51A C51 H51B 109(2) . .
Si2 C51 H51C 113.6(15) . .
H51A C51 H51C 106(2) . .
H51B C51 H51C 108(2) . .
Si2 C52 H52A 109.5 . .
Si2 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Si2 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C56 C53 C55 107.5(2) . .
C56 C53 C54 109.2(3) . .
C55 C53 C54 108.9(3) . .
C56 C53 Si2 111.44(18) . .
C55 C53 Si2 109.73(19) . .
C54 C53 Si2 110.00(19) . .
C53 C54 H54C 109.5 . .
C53 C54 H54A 109.5 . .
H54C C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54C C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C55 H55C 109.5 . .
C53 C55 H55B 109.5 . .
H55C C55 H55B 109.5 . .
C53 C55 H55A 109.5 . .
H55C C55 H55A 109.5 . .
H55B C55 H55A 109.5 . .
C53 C56 H56C 109.5 . .
C53 C56 H56B 109.5 . .
H56C C56 H56B 109.5 . .
C53 C56 H56A 109.5 . .
H56C C56 H56A 109.5 . .
H56B C56 H56A 109.5 . .
C13 C14 C15 119.9(2) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C12 C13 C14 118.8(2) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
N999 C11 C12 121.1(2) . .
N999 C11 C1 119.49(18) . .
C12 C11 C1 119.45(19) . .
C2 C1 C9 120.4(2) . .
C2 C1 C11 120.3(2) . .
C9 C1 C11 119.15(19) . .
C8 C9 C10 117.3(2) . .
C8 C9 C1 123.8(2) . .
C10 C9 C1 118.8(2) . .
C7 C8 C9 121.3(2) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C8 C7 C6 121.0(2) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C5 C6 C7 119.4(2) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C6 C5 C10 121.5(2) . .
C6 C5 H5 119.3 . .
C10 C5 H5 119.3 . .
C5 C10 C4 121.7(2) . .
C5 C10 C9 119.6(2) . .
C4 C10 C9 118.7(2) . .
C3 C4 C10 123.6(2) . .
C3 C4 H4 118.2 . .
C10 C4 H4 118.2 . .
C4 C3 C2 117.7(2) . .
C4 C3 Si1 119.28(17) . .
C2 C3 Si1 122.99(17) . .
O1 C2 C1 120.60(19) . .
O1 C2 C3 119.0(2) . .
C1 C2 C3 120.4(2) . .
C1 C2 Y1 94.04(13) . .
C3 C2 Y1 133.53(14) . .
C42 Si1 C41 105.72(12) . .
C42 Si1 C3 112.88(11) . .
C41 Si1 C3 107.80(12) . .
C42 Si1 C43 111.16(12) . .
C41 Si1 C43 108.81(12) . .
C3 Si1 C43 110.25(11) . .
Si1 C41 H41A 109.5 . .
Si1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si1 C42 H42A 109.5 . .
Si1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44B C43 C45B 114.0(4) . .
C44B C43 C46A 78.4(4) . .
C45B C43 C46A 128.2(4) . .
C44B C43 C46B 110.3(4) . .
C45B C43 C46B 110.3(4) . .
C44B C43 C45A 130.3(4) . .
C46A C43 C45A 106.8(4) . .
C46B C43 C45A 84.4(4) . .
C45B C43 C44A 81.5(4) . .
C46A C43 C44A 105.5(4) . .
C46B C43 C44A 133.9(4) . .
C45A C43 C44A 102.6(4) . .
C44B C43 Si1 108.8(3) . .
C45B C43 Si1 107.9(3) . .
C46A C43 Si1 115.0(3) . .
C46B C43 Si1 105.1(2) . .
C45A C43 Si1 112.5(3) . .
C44A C43 Si1 113.3(3) . .
C43 C45A H45B 109.5 . .
C43 C45A H45A 109.5 . .
C43 C45A H45C 109.5 . .
C43 C46A H46B 109.5 . .
C43 C46A H46C 109.5 . .
C43 C46A H46A 109.5 . .
C43 C44A H44C 109.5 . .
C43 C44A H44B 109.5 . .
C43 C44A H44A 109.5 . .
C43 C45B H45D 109.5 . .
C43 C45B H45E 109.5 . .
H45D C45B H45E 109.5 . .
C43 C45B H45F 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
C43 C46B H46E 109.5 . .
C43 C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C43 C46B H46D 109.5 . .
H46E C46B H46D 109.5 . .
H46F C46B H46D 109.5 . .
C43 C44B H44F 109.5 . .
C43 C44B 44DE 109.5 . .
H44F C44B 44DE 109.5 . .
C43 C44B H44D 109.5 . .
H44F C44B H44D 109.5 . .
44DE C44B H44D 109.5 . .
C13 C12 C11 120.0(2) . .
C13 C12 H12 120 . .
C11 C12 H12 120 . .
C102 C101 C106 120.5(3) . .
C102 C101 H101 119.8 . .
C106 C101 H101 119.8 . .
C101 C102 C103 119.4(3) . .
C101 C102 H102 120.3 . .
C103 C102 H102 120.3 . .
C102 C103 C104 119.9(3) . .
C102 C103 H103 120.1 . .
C104 C103 H103 120.1 . .
C105 C104 C103 120.3(3) . .
C105 C104 H104 119.8 . .
C103 C104 H104 119.8 . .
C106 C105 C104 119.9(3) . .
C106 C105 H105 120.1 . .
C104 C105 H105 120.1 . .
C105 C106 C101 120.1(4) . .
C105 C106 H106 120 . .
C101 C106 H106 120 . .
C112 C111 C116 119.9(3) . .
C112 C111 H111 120 . .
C116 C111 H111 120 . .
C111 C112 C113 119.8(3) . .
C111 C112 H112 120.1 . .
C113 C112 H112 120.1 . .
C114 C113 C112 120.1(3) . .
C114 C113 H113 119.9 . .
C112 C113 H113 119.9 . .
C113 C114 C115 120.6(3) . .
C113 C114 H114 119.7 . .
C115 C114 H114 119.7 . .
C114 C115 C116 119.6(3) . .
C114 C115 H115 120.2 . .
C116 C115 H115 120.2 . .
C111 C116 C115 119.9(3) . .
C111 C116 H116 120 . .
C115 C116 H116 120 . .
C122 C121 C123 120.2(3) . 3_556
C122 C121 H121 119.9 . .
C123 C121 H121 119.9 3_556 .
C121 C122 C123 120.0(3) . .
C121 C122 H122 120 . .
C123 C122 H122 120 . .
C121 C123 C122 119.8(4) 3_556 .
C121 C123 H123 120.1 3_556 .
C122 C123 H123 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.1535(15) .
Y1 O1 2.1705(15) .
Y1 N1 2.210(2) .
Y1 O3 2.3264(15) .
Y1 N999 2.4385(17) .
Y1 C2 3.009(2) .
Y1 Si3 3.2465(9) .
Y1 Si4B 3.374(3) .
N1 Si4B 1.581(4) .
N1 Si3 1.706(3) .
N1 Si4A 1.839(4) .
Si4A C4A 1.821(7) .
Si4A C5A 1.878(7) .
Si4A H4A 1.39(9) .
Si4A H4B 1.46(9) .
C4A H4A3 0.98 .
C4A H4A1 0.98 .
C4A H4A2 0.98 .
C5A H5A3 0.98 .
C5A H5A1 0.98 .
C5A H5A2 0.98 .
Si4B C4B 1.811(9) .
Si4B C5B 1.873(8) .
Si4B H4A 1.59(9) .
Si4B H4B 1.49(9) .
C4B H4BA 0.98 .
C4B H4B3 0.98 .
C4B H4B2 0.98 .
C5B H5B3 0.98 .
C5B H5B1 0.98 .
C5B H5B2 0.98 .
Si3 C3A 1.861(3) .
Si3 C3B 1.868(3) .
Si3 H2 1.40(3) .
C3A H3C 0.98 .
C3A H3A 0.98 .
C3A H3B 0.98 .
C3B H3F 0.98 .
C3B H3D 0.98 .
C3B H3E 0.98 .
O2 C22 1.342(3) .
O1 C2 1.335(3) .
O3 C31 1.463(3) .
O3 C34 1.472(3) .
C31 C32 1.486(4) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 C33 1.447(4) .
C32 H32B 0.99 .
C32 H32A 0.99 .
C33 C34 1.493(4) .
C33 H33B 0.99 .
C33 H33A 0.99 .
C34 H34A 0.99 .
C34 H34B 0.99 .
N999 C11 1.363(3) .
N999 C15 1.366(3) .
C15 C14 1.395(3) .
C15 C21 1.488(3) .
C21 C22 1.393(3) .
C21 C29 1.444(3) .
C29 C30 1.422(3) .
C29 C28 1.424(3) .
C28 C27 1.376(3) .
C28 H28 0.95 .
C27 C26 1.406(3) .
C27 H27 0.95 .
C26 C25 1.367(3) .
C26 H26 0.95 .
C25 C30 1.416(3) .
C25 H25 0.95 .
C30 C24 1.420(3) .
C24 C23 1.373(3) .
C24 H30 0.95 .
C23 C22 1.448(3) .
C23 Si2 1.888(2) .
Si2 C51 1.861(3) .
Si2 C52 1.878(3) .
Si2 C53 1.903(3) .
C51 H51A 0.97(3) .
C51 H51B 0.91(3) .
C51 H51C 0.98(3) .
C52 H52A 0.98 .
C52 H52B 0.98 .
C52 H52C 0.98 .
C53 C56 1.529(4) .
C53 C55 1.533(4) .
C53 C54 1.534(4) .
C54 H54C 0.98 .
C54 H54A 0.98 .
C54 H54B 0.98 .
C55 H55C 0.98 .
C55 H55B 0.98 .
C55 H55A 0.98 .
C56 H56C 0.98 .
C56 H56B 0.98 .
C56 H56A 0.98 .
C14 C13 1.384(3) .
C14 H14 0.95 .
C13 C12 1.384(3) .
C13 H13 0.95 .
C11 C12 1.388(3) .
C11 C1 1.490(3) .
C1 C2 1.405(3) .
C1 C9 1.436(3) .
C9 C8 1.422(3) .
C9 C10 1.427(3) .
C8 C7 1.371(3) .
C8 H8 0.95 .
C7 C6 1.405(4) .
C7 H7 0.95 .
C6 C5 1.361(4) .
C6 H6 0.95 .
C5 C10 1.417(3) .
C5 H5 0.95 .
C10 C4 1.419(3) .
C4 C3 1.374(3) .
C4 H4 0.95 .
C3 C2 1.449(3) .
C3 Si1 1.893(2) .
Si1 C42 1.872(2) .
Si1 C41 1.874(3) .
Si1 C43 1.903(3) .
C41 H41A 0.98 .
C41 H41B 0.98 .
C41 H41C 0.98 .
C42 H42A 0.98 .
C42 H42B 0.98 .
C42 H42C 0.98 .
C43 C44B 1.476(6) .
C43 C45B 1.503(7) .
C43 C46A 1.538(7) .
C43 C46B 1.563(6) .
C43 C45A 1.571(7) .
C43 C44A 1.593(7) .
C45A H45B 0.98 .
C45A H45A 0.98 .
C45A H45C 0.98 .
C46A H46B 0.98 .
C46A H46C 0.98 .
C46A H46A 0.98 .
C44A H44C 0.98 .
C44A H44B 0.98 .
C44A H44A 0.98 .
C45B H45D 0.98 .
C45B H45E 0.98 .
C45B H45F 0.98 .
C46B H46E 0.98 .
C46B H46F 0.98 .
C46B H46D 0.98 .
C44B H44F 0.98 .
C44B 44DE 0.98 .
C44B H44D 0.98 .
C12 H12 0.95 .
C101 C102 1.373(5) .
C101 C106 1.389(5) .
C101 H101 0.95 .
C102 C103 1.379(5) .
C102 H102 0.95 .
C103 C104 1.390(4) .
C103 H103 0.95 .
C104 C105 1.370(5) .
C104 H104 0.95 .
C105 C106 1.366(5) .
C105 H105 0.95 .
C106 H106 0.95 .
C111 C112 1.382(4) .
C111 C116 1.387(4) .
C111 H111 0.95 .
C112 C113 1.385(4) .
C112 H112 0.95 .
C113 C114 1.373(4) .
C113 H113 0.95 .
C114 C115 1.377(4) .
C114 H114 0.95 .
C115 C116 1.390(4) .
C115 H115 0.95 .
C116 H116 0.95 .
C121 C122 1.371(5) .
C121 C123 1.378(5) 3_556
C121 H121 0.95 .
C122 C123 1.382(4) .
C122 H122 0.95 .
C123 C121 1.378(5) 3_556
C123 H123 0.95 .
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
O2 Y1 N1 Si4B 14.6(2) . .
O1 Y1 N1 Si4B -174.48(15) . .
O3 Y1 N1 Si4B -79.73(18) . .
N999 Y1 N1 Si4B 98.66(18) . .
C2 Y1 N1 Si4B 169.87(17) . .
Si3 Y1 N1 Si4B -171.5(3) . .
O2 Y1 N1 Si3 -173.91(9) . .
O1 Y1 N1 Si3 -2.98(15) . .
O3 Y1 N1 Si3 91.77(11) . .
N999 Y1 N1 Si3 -89.84(12) . .
C2 Y1 N1 Si3 -18.62(13) . .
Si4B Y1 N1 Si3 171.5(3) . .
O2 Y1 N1 Si4A -7.78(17) . .
O1 Y1 N1 Si4A 163.15(12) . .
O3 Y1 N1 Si4A -102.10(14) . .
N999 Y1 N1 Si4A 76.29(15) . .
C2 Y1 N1 Si4A 147.51(14) . .
Si3 Y1 N1 Si4A 166.1(2) . .
Si4B Y1 N1 Si4A -22.37(16) . .
Si4B N1 Si4A C4A 155.8(7) . .
Si3 N1 Si4A C4A 77.6(3) . .
Y1 N1 Si4A C4A -85.4(3) . .
Si4B N1 Si4A C5A 33.5(5) . .
Si3 N1 Si4A C5A -44.6(3) . .
Y1 N1 Si4A C5A 152.4(3) . .
Si3 N1 Si4B C4B 70.9(5) . .
Si4A N1 Si4B C4B -45.8(6) . .
Y1 N1 Si4B C4B -118.6(5) . .
Si3 N1 Si4B C5B -57.6(5) . .
Si4A N1 Si4B C5B -174.3(8) . .
Y1 N1 Si4B C5B 113.0(5) . .
Si3 N1 Si4B Y1 -170.6(3) . .
Si4A N1 Si4B Y1 72.8(5) . .
O2 Y1 Si4B N1 -167.03(18) . .
O1 Y1 Si4B N1 8.2(2) . .
O3 Y1 Si4B N1 104.19(19) . .
N999 Y1 Si4B N1 -87.32(19) . .
C2 Y1 Si4B N1 -12.3(2) . .
Si3 Y1 Si4B N1 5.28(17) . .
O2 Y1 Si4B C4B -87.9(4) . .
O1 Y1 Si4B C4B 87.4(4) . .
N1 Y1 Si4B C4B 79.2(5) . .
O3 Y1 Si4B C4B -176.6(4) . .
N999 Y1 Si4B C4B -8.1(4) . .
C2 Y1 Si4B C4B 66.9(4) . .
Si3 Y1 Si4B C4B 84.5(4) . .
O2 Y1 Si4B C5B 106.5(4) . .
O1 Y1 Si4B C5B -78.2(4) . .
N1 Y1 Si4B C5B -86.4(4) . .
O3 Y1 Si4B C5B 17.8(4) . .
N999 Y1 Si4B C5B -173.8(4) . .
C2 Y1 Si4B C5B -98.7(4) . .
Si3 Y1 Si4B C5B -81.2(4) . .
Si4B N1 Si3 C3A -81.7(2) . .
Si4A N1 Si3 C3A -57.1(2) . .
Y1 N1 Si3 C3A 106.61(14) . .
Si4B N1 Si3 C3B 46.8(2) . .
Si4A N1 Si3 C3B 71.4(2) . .
Y1 N1 Si3 C3B -124.86(15) . .
Si4B N1 Si3 Y1 171.7(3) . .
Si4A N1 Si3 Y1 -163.7(3) . .
O2 Y1 Si3 N1 9.83(14) . .
O1 Y1 Si3 N1 177.51(13) . .
O3 Y1 Si3 N1 -94.60(13) . .
N999 Y1 Si3 N1 96.87(13) . .
C2 Y1 Si3 N1 161.49(13) . .
Si4B Y1 Si3 N1 -4.14(13) . .
O2 Y1 Si3 C3A -83.79(14) . .
O1 Y1 Si3 C3A 83.89(12) . .
N1 Y1 Si3 C3A -93.61(17) . .
O3 Y1 Si3 C3A 171.79(12) . .
N999 Y1 Si3 C3A 3.26(12) . .
C2 Y1 Si3 C3A 67.88(12) . .
Si4B Y1 Si3 C3A -97.76(13) . .
O2 Y1 Si3 C3B 90.58(18) . .
O1 Y1 Si3 C3B -101.74(17) . .
N1 Y1 Si3 C3B 80.8(2) . .
O3 Y1 Si3 C3B -13.84(17) . .
N999 Y1 Si3 C3B 177.63(17) . .
C2 Y1 Si3 C3B -117.75(17) . .
Si4B Y1 Si3 C3B 76.61(17) . .
O1 Y1 O2 C22 -126.92(15) . .
N1 Y1 O2 C22 44.44(17) . .
O3 Y1 O2 C22 147.39(15) . .
N999 Y1 O2 C22 -55.06(15) . .
C2 Y1 O2 C22 -102.81(16) . .
Si3 Y1 O2 C22 39.04(19) . .
Si4B Y1 O2 C22 50.01(16) . .
O2 Y1 O1 C2 129.87(14) . .
N1 Y1 O1 C2 -40.97(17) . .
O3 Y1 O1 C2 -143.90(14) . .
N999 Y1 O1 C2 58.80(14) . .
Si3 Y1 O1 C2 -42.42(14) . .
Si4B Y1 O1 C2 -44.72(19) . .
O2 Y1 O3 C31 61.30(15) . .
O1 Y1 O3 C31 -57.51(15) . .
N1 Y1 O3 C31 179.06(15) . .
N999 Y1 O3 C31 2.6(2) . .
C2 Y1 O3 C31 -71.64(15) . .
Si3 Y1 O3 C31 -151.00(14) . .
Si4B Y1 O3 C31 156.65(15) . .
O2 Y1 O3 C34 -116.68(18) . .
O1 Y1 O3 C34 124.50(18) . .
N1 Y1 O3 C34 1.07(19) . .
N999 Y1 O3 C34 -175.36(17) . .
C2 Y1 O3 C34 110.38(18) . .
Si3 Y1 O3 C34 31.02(18) . .
Si4B Y1 O3 C34 -21.34(18) . .
C34 O3 C31 C32 10.2(3) . .
Y1 O3 C31 C32 -168.2(2) . .
O3 C31 C32 C33 -21.1(4) . .
C31 C32 C33 C34 24.2(4) . .
C31 O3 C34 C33 4.2(3) . .
Y1 O3 C34 C33 -177.73(19) . .
C32 C33 C34 O3 -17.5(4) . .
O2 Y1 N999 C11 -138.85(16) . .
O1 Y1 N999 C11 -16.71(15) . .
N1 Y1 N999 C11 105.30(17) . .
O3 Y1 N999 C11 -78.3(2) . .
C2 Y1 N999 C11 4.72(15) . .
Si3 Y1 N999 C11 75.33(15) . .
Si4B Y1 N999 C11 128.55(15) . .
O2 Y1 N999 C15 13.20(16) . .
O1 Y1 N999 C15 135.33(16) . .
N1 Y1 N999 C15 -102.66(17) . .
O3 Y1 N999 C15 73.8(2) . .
C2 Y1 N999 C15 156.76(17) . .
Si3 Y1 N999 C15 -132.63(15) . .
Si4B Y1 N999 C15 -79.41(17) . .
C11 N999 C15 C14 3.5(3) . .
Y1 N999 C15 C14 -147.62(17) . .
C11 N999 C15 C21 -177.6(2) . .
Y1 N999 C15 C21 31.3(3) . .
N999 C15 C21 C22 -56.5(3) . .
C14 C15 C21 C22 122.5(2) . .
N999 C15 C21 C29 129.8(2) . .
C14 C15 C21 C29 -51.2(3) . .
C22 C21 C29 C30 -4.4(3) . .
C15 C21 C29 C30 169.3(2) . .
C22 C21 C29 C28 174.4(2) . .
C15 C21 C29 C28 -11.9(3) . .
C30 C29 C28 C27 -2.4(3) . .
C21 C29 C28 C27 178.8(2) . .
C29 C28 C27 C26 0.1(4) . .
C28 C27 C26 C25 1.9(4) . .
C27 C26 C25 C30 -1.5(4) . .
C26 C25 C30 C24 -179.3(2) . .
C26 C25 C30 C29 -1.0(3) . .
C28 C29 C30 C25 2.9(3) . .
C21 C29 C30 C25 -178.3(2) . .
C28 C29 C30 C24 -178.8(2) . .
C21 C29 C30 C24 0.1(3) . .
C25 C30 C24 C23 -179.4(2) . .
C29 C30 C24 C23 2.3(3) . .
C30 C24 C23 C22 -0.4(3) . .
C30 C24 C23 Si2 -176.43(18) . .
Y1 O2 C22 C21 52.8(3) . .
Y1 O2 C22 C23 -128.35(17) . .
C29 C21 C22 O2 -174.7(2) . .
C15 C21 C22 O2 11.6(3) . .
C29 C21 C22 C23 6.4(3) . .
C15 C21 C22 C23 -167.2(2) . .
C24 C23 C22 O2 177.1(2) . .
Si2 C23 C22 O2 -7.0(3) . .
C24 C23 C22 C21 -4.0(3) . .
Si2 C23 C22 C21 171.87(17) . .
C24 C23 Si2 C51 -137.5(2) . .
C22 C23 Si2 C51 46.7(2) . .
C24 C23 Si2 C52 -19.1(2) . .
C22 C23 Si2 C52 165.00(19) . .
C24 C23 Si2 C53 99.4(2) . .
C22 C23 Si2 C53 -76.5(2) . .
C51 Si2 C53 C56 -68.9(2) . .
C52 Si2 C53 C56 172.8(2) . .
C23 Si2 C53 C56 54.5(2) . .
C51 Si2 C53 C55 172.13(19) . .
C52 Si2 C53 C55 53.9(2) . .
C23 Si2 C53 C55 -64.5(2) . .
C51 Si2 C53 C54 52.3(2) . .
C52 Si2 C53 C54 -65.9(2) . .
C23 Si2 C53 C54 175.7(2) . .
N999 C15 C14 C13 -1.6(3) . .
C21 C15 C14 C13 179.4(2) . .
C15 C14 C13 C12 -1.4(4) . .
C15 N999 C11 C12 -2.4(3) . .
Y1 N999 C11 C12 149.44(18) . .
C15 N999 C11 C1 177.3(2) . .
Y1 N999 C11 C1 -30.9(2) . .
N999 C11 C1 C2 60.3(3) . .
C12 C11 C1 C2 -120.1(2) . .
N999 C11 C1 C9 -123.9(2) . .
C12 C11 C1 C9 55.7(3) . .
C2 C1 C9 C8 -172.3(2) . .
C11 C1 C9 C8 11.9(3) . .
C2 C1 C9 C10 4.2(3) . .
C11 C1 C9 C10 -171.57(19) . .
C10 C9 C8 C7 0.8(3) . .
C1 C9 C8 C7 177.4(2) . .
C9 C8 C7 C6 0.4(4) . .
C8 C7 C6 C5 -1.0(4) . .
C7 C6 C5 C10 0.3(4) . .
C6 C5 C10 C4 -178.7(2) . .
C6 C5 C10 C9 1.0(3) . .
C8 C9 C10 C5 -1.5(3) . .
C1 C9 C10 C5 -178.3(2) . .
C8 C9 C10 C4 178.2(2) . .
C1 C9 C10 C4 1.4(3) . .
C5 C10 C4 C3 175.2(2) . .
C9 C10 C4 C3 -4.5(3) . .
C10 C4 C3 C2 1.8(3) . .
C10 C4 C3 Si1 -178.15(18) . .
Y1 O1 C2 C1 -55.2(2) . .
Y1 O1 C2 C3 124.31(18) . .
C9 C1 C2 O1 172.49(19) . .
C11 C1 C2 O1 -11.8(3) . .
C9 C1 C2 C3 -7.0(3) . .
C11 C1 C2 C3 168.7(2) . .
C9 C1 C2 Y1 140.30(18) . .
C11 C1 C2 Y1 -44.0(2) . .
C4 C3 C2 O1 -175.5(2) . .
Si1 C3 C2 O1 4.5(3) . .
C4 C3 C2 C1 4.0(3) . .
Si1 C3 C2 C1 -176.01(17) . .
C4 C3 C2 Y1 -128.0(2) . .
Si1 C3 C2 Y1 52.0(3) . .
O2 Y1 C2 O1 -64.23(16) . .
N1 Y1 C2 O1 145.49(15) . .
O3 Y1 C2 O1 37.75(15) . .
N999 Y1 C2 O1 -115.35(15) . .
Si3 Y1 C2 O1 136.26(14) . .
Si4B Y1 C2 O1 150.32(13) . .
O2 Y1 C2 C1 70.64(16) . .
O1 Y1 C2 C1 134.9(2) . .
N1 Y1 C2 C1 -79.64(15) . .
O3 Y1 C2 C1 172.61(13) . .
N999 Y1 C2 C1 19.52(13) . .
Si3 Y1 C2 C1 -88.88(13) . .
Si4B Y1 C2 C1 -74.81(15) . .
O2 Y1 C2 C3 -149.3(2) . .
O1 Y1 C2 C3 -85.1(2) . .
N1 Y1 C2 C3 60.4(2) . .
O3 Y1 C2 C3 -47.4(2) . .
N999 Y1 C2 C3 159.6(2) . .
Si3 Y1 C2 C3 51.2(2) . .
Si4B Y1 C2 C3 65.2(2) . .
C4 C3 Si1 C42 132.21(19) . .
C2 C3 Si1 C42 -47.8(2) . .
C4 C3 Si1 C41 15.8(2) . .
C2 C3 Si1 C41 -164.16(19) . .
C4 C3 Si1 C43 -102.8(2) . .
C2 C3 Si1 C43 77.2(2) . .
C42 Si1 C43 C44B 44.3(3) . .
C41 Si1 C43 C44B 160.4(3) . .
C3 Si1 C43 C44B -81.6(3) . .
C42 Si1 C43 C45B 168.5(3) . .
C41 Si1 C43 C45B -75.5(3) . .
C3 Si1 C43 C45B 42.5(3) . .
C42 Si1 C43 C46A -41.3(3) . .
C41 Si1 C43 C46A 74.7(3) . .
C3 Si1 C43 C46A -167.2(3) . .
C42 Si1 C43 C46B -73.8(3) . .
C41 Si1 C43 C46B 42.2(3) . .
C3 Si1 C43 C46B 160.2(3) . .
C42 Si1 C43 C45A -163.9(3) . .
C41 Si1 C43 C45A -47.9(3) . .
C3 Si1 C43 C45A 70.1(3) . .
C42 Si1 C43 C44A 80.2(3) . .
C41 Si1 C43 C44A -163.8(3) . .
C3 Si1 C43 C44A -45.8(3) . .
C14 C13 C12 C11 2.5(4) . .
N999 C11 C12 C13 -0.6(3) . .
C1 C11 C12 C13 179.7(2) . .
C106 C101 C102 C103 0.2(5) . .
C101 C102 C103 C104 -0.2(4) . .
C102 C103 C104 C105 -0.1(4) . .
C103 C104 C105 C106 0.6(4) . .
C104 C105 C106 C101 -0.6(4) . .
C102 C101 C106 C105 0.2(5) . .
C116 C111 C112 C113 -0.2(4) . .
C111 C112 C113 C114 -0.2(4) . .
C112 C113 C114 C115 0.3(4) . .
C113 C114 C115 C116 -0.1(4) . .
C112 C111 C116 C115 0.5(4) . .
C114 C115 C116 C111 -0.3(4) . .
C123 C121 C122 C123 -0.2(6) 3_556 .
C121 C122 C123 C121 0.2(6) . 3_556
