#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:23:55 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178948 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/77/4117777.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_4117777
loop_
_publ_author_name
'Ming Fang'
'Joy H. Farnaby'
'Joseph W. Ziller'
'Jefferson E. Bates'
'Filipp Furche'
'William J. Evans'
_publ_section_title
;
 Isolation of (CO)1- and (CO2)1-Radical Complexes of Rare Earths via
 Ln(NR2)3/K Reduction and [K2(18-crown-6)2]2+ Oligomerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6064
_journal_page_last               6067
_journal_paper_doi               10.1021/ja211220r
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C44 H102 K2 N3 O16 Si6 Y'
_chemical_formula_weight         1264.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7684(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5868(8)
_cell_length_b                   38.456(2)
_cell_length_c                   14.1813(9)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.24
_cell_volume                     6720.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54184
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+5.6768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                10688
_reflns_number_total             13746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211220r_si_007.cif
_cod_data_source_block           mf102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6720.1(7)
_cod_database_code               4117777
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Y1 Y 0.54257(2) 0.124923(7) 0.324403(19) 0.01496(7) Uani 1 1 d .
Si1 Si 0.51715(7) 0.05339(2) 0.17155(6) 0.02266(18) Uani 1 1 d .
Si2 Si 0.74348(6) 0.07339(2) 0.26238(6) 0.01814(17) Uani 1 1 d .
Si3 Si 0.30195(6) 0.14109(2) 0.39818(6) 0.02143(18) Uani 1 1 d .
Si4 Si 0.41740(7) 0.07634(2) 0.47689(6) 0.02238(18) Uani 1 1 d .
Si5 Si 0.65076(6) 0.20555(2) 0.41246(6) 0.01824(17) Uani 1 1 d .
Si6 Si 0.61810(6) 0.19628(2) 0.20131(6) 0.01888(17) Uani 1 1 d .
N1 N 0.60667(18) 0.08037(6) 0.24357(16) 0.0172(5) Uani 1 1 d .
N2 N 0.40801(18) 0.11305(6) 0.40729(17) 0.0188(5) Uani 1 1 d .
N3 N 0.61212(18) 0.17995(6) 0.31281(16) 0.0170(5) Uani 1 1 d .
O1 O 0.6732(2) 0.11173(6) 0.46507(18) 0.0396(6) Uani 1 1 d .
O2 O 0.75129(18) 0.08849(7) 0.61926(16) 0.0381(6) Uani 1 1 d .
O3 O 0.4075(2) 0.13679(7) 0.18728(18) 0.0428(6) Uani 1 1 d .
O4 O 0.2830(3) 0.16425(9) 0.0622(2) 0.0855(12) Uani 1 1 d .
C1 C 0.7114(2) 0.10005(8) 0.5417(2) 0.0213(6) Uani 1 1 d .
C2 C 0.3456(3) 0.15020(9) 0.1250(2) 0.0368(8) Uani 1 1 d .
C3 C 0.5604(3) 0.00628(8) 0.1788(3) 0.0388(9) Uani 1 1 d .
H3A H 0.5672 -0.0020 0.2451 0.058 Uiso 1 1 calc R
H3B H 0.6305 0.0041 0.1594 0.058 Uiso 1 1 calc R
H3C H 0.5059 -0.0077 0.1357 0.058 Uiso 1 1 calc R
C4 C 0.4942(3) 0.06630(10) 0.0414(2) 0.0370(8) Uani 1 1 d .
H4A H 0.4577 0.0889 0.0327 0.055 Uiso 1 1 calc R
H4B H 0.4487 0.0488 0.0020 0.055 Uiso 1 1 calc R
H4C H 0.5641 0.0679 0.0214 0.055 Uiso 1 1 calc R
C5 C 0.3790(2) 0.05178(8) 0.2026(2) 0.0292(7) Uani 1 1 d .
H5A H 0.3561 0.0754 0.2154 0.044 Uiso 1 1 calc R
H5B H 0.3819 0.0374 0.2601 0.044 Uiso 1 1 calc R
H5C H 0.3269 0.0418 0.1486 0.044 Uiso 1 1 calc R
C6 C 0.7922(3) 0.05921(8) 0.1507(2) 0.0267(7) Uani 1 1 d .
H6A H 0.7610 0.0364 0.1298 0.040 Uiso 1 1 calc R
H6B H 0.8715 0.0576 0.1653 0.040 Uiso 1 1 calc R
H6C H 0.7692 0.0763 0.0993 0.040 Uiso 1 1 calc R
C7 C 0.8270(2) 0.11348(8) 0.3013(2) 0.0239(7) Uani 1 1 d .
H7A H 0.8064 0.1233 0.3588 0.036 Uiso 1 1 calc R
H7B H 0.8138 0.1307 0.2493 0.036 Uiso 1 1 calc R
H7C H 0.9041 0.1073 0.3162 0.036 Uiso 1 1 calc R
C8 C 0.7906(2) 0.03899(8) 0.3559(2) 0.0241(7) Uani 1 1 d .
H8A H 0.7610 0.0164 0.3316 0.036 Uiso 1 1 calc R
H8B H 0.7652 0.0447 0.4149 0.036 Uiso 1 1 calc R
H8C H 0.8701 0.0379 0.3698 0.036 Uiso 1 1 calc R
C9 C 0.2645(3) 0.15171(9) 0.5171(2) 0.0334(8) Uani 1 1 d .
H9A H 0.2351 0.1309 0.5425 0.050 Uiso 1 1 calc R
H9B H 0.2097 0.1702 0.5078 0.050 Uiso 1 1 calc R
H9C H 0.3292 0.1596 0.5629 0.050 Uiso 1 1 calc R
C10 C 0.1737(3) 0.12548(10) 0.3171(3) 0.0378(8) Uani 1 1 d .
H10A H 0.1865 0.1221 0.2519 0.057 Uiso 1 1 calc R
H10B H 0.1162 0.1428 0.3158 0.057 Uiso 1 1 calc R
H10C H 0.1514 0.1034 0.3415 0.057 Uiso 1 1 calc R
C11 C 0.3313(2) 0.18463(8) 0.3480(2) 0.0265(7) Uani 1 1 d .
H11A H 0.2815 0.1885 0.2861 0.040 Uiso 1 1 calc R
H11B H 0.4063 0.1850 0.3386 0.040 Uiso 1 1 calc R
H11C H 0.3212 0.2030 0.3932 0.040 Uiso 1 1 calc R
C12 C 0.4631(3) 0.08632(10) 0.6085(2) 0.0353(8) Uani 1 1 d .
H12A H 0.5323 0.0988 0.6190 0.053 Uiso 1 1 calc R
H12B H 0.4723 0.0646 0.6453 0.053 Uiso 1 1 calc R
H12C H 0.4084 0.1008 0.6301 0.053 Uiso 1 1 calc R
C13 C 0.2839(3) 0.05257(9) 0.4665(3) 0.0398(9) Uani 1 1 d .
H13A H 0.2542 0.0472 0.3987 0.060 Uiso 1 1 calc R
H13B H 0.2327 0.0673 0.4919 0.060 Uiso 1 1 calc R
H13C H 0.2958 0.0309 0.5036 0.060 Uiso 1 1 calc R
C14 C 0.5157(2) 0.04332(8) 0.4465(2) 0.0261(7) Uani 1 1 d .
H14A H 0.5510 0.0527 0.3964 0.039 Uiso 1 1 calc R
H14B H 0.4765 0.0220 0.4231 0.039 Uiso 1 1 calc R
H14C H 0.5708 0.0381 0.5043 0.039 Uiso 1 1 calc R
C15 C 0.6012(3) 0.25182(8) 0.3951(2) 0.0273(7) Uani 1 1 d .
H15A H 0.5218 0.2521 0.3830 0.041 Uiso 1 1 calc R
H15B H 0.6258 0.2620 0.3399 0.041 Uiso 1 1 calc R
H15C H 0.6304 0.2653 0.4532 0.041 Uiso 1 1 calc R
C16 C 0.5967(3) 0.19036(8) 0.5197(2) 0.0250(7) Uani 1 1 d .
H16A H 0.6218 0.1666 0.5363 0.038 Uiso 1 1 calc R
H16B H 0.5172 0.1908 0.5040 0.038 Uiso 1 1 calc R
H16C H 0.6230 0.2058 0.5744 0.038 Uiso 1 1 calc R
C17 C 0.8027(2) 0.20890(8) 0.4525(2) 0.0276(7) Uani 1 1 d .
H17A H 0.8343 0.1855 0.4586 0.041 Uiso 1 1 calc R
H17B H 0.8203 0.2207 0.5150 0.041 Uiso 1 1 calc R
H17C H 0.8323 0.2222 0.4048 0.041 Uiso 1 1 calc R
C18 C 0.5004(3) 0.22561(8) 0.1512(2) 0.0281(7) Uani 1 1 d .
H18A H 0.4323 0.2137 0.1535 0.042 Uiso 1 1 calc R
H18B H 0.5021 0.2315 0.0843 0.042 Uiso 1 1 calc R
H18C H 0.5056 0.2469 0.1898 0.042 Uiso 1 1 calc R
C19 C 0.6244(3) 0.16206(8) 0.1078(2) 0.0263(7) Uani 1 1 d .
H19A H 0.5751 0.1430 0.1149 0.039 Uiso 1 1 calc R
H19B H 0.6987 0.1531 0.1164 0.039 Uiso 1 1 calc R
H19C H 0.6027 0.1723 0.0434 0.039 Uiso 1 1 calc R
C20 C 0.7450(3) 0.22271(8) 0.2008(2) 0.0267(7) Uani 1 1 d .
H20A H 0.7464 0.2429 0.2431 0.040 Uiso 1 1 calc R
H20B H 0.7450 0.2306 0.1351 0.040 Uiso 1 1 calc R
H20C H 0.8092 0.2083 0.2239 0.040 Uiso 1 1 calc R
K1 K 0.90860(5) 0.092251(15) 0.77188(4) 0.01784(13) Uani 1 1 d .
K2 K 1.13931(5) 0.161767(17) 0.90705(4) 0.02158(14) Uani 1 1 d .
O5 O 0.90362(18) 0.02491(5) 0.85069(16) 0.0293(5) Uani 1 1 d .
O6 O 0.96244(18) 0.03690(5) 0.67383(15) 0.0279(5) Uani 1 1 d .
O7 O 1.02569(16) 0.10303(5) 0.62347(13) 0.0204(4) Uani 1 1 d .
O8 O 0.97022(15) 0.16304(5) 0.73371(14) 0.0202(4) Uani 1 1 d .
O9 O 0.77909(17) 0.14444(5) 0.80202(16) 0.0286(5) Uani 1 1 d .
O10 O 0.75350(16) 0.08061(5) 0.88335(15) 0.0246(5) Uani 1 1 d .
O11 O 1.06728(16) 0.09364(5) 0.95289(14) 0.0248(5) Uani 1 1 d .
O12 O 1.24561(17) 0.10280(5) 0.86434(15) 0.0273(5) Uani 1 1 d .
O13 O 1.28632(16) 0.16676(5) 0.78286(15) 0.0270(5) Uani 1 1 d .
O14 O 1.19348(18) 0.22625(6) 0.84749(18) 0.0361(6) Uani 1 1 d .
O15 O 1.03223(18) 0.22109(6) 0.96172(18) 0.0375(6) Uani 1 1 d .
O16 O 1.01474(19) 0.15575(6) 1.04120(17) 0.0376(6) Uani 1 1 d .
C21 C 0.8806(3) 0.00074(8) 0.7721(3) 0.0327(8) Uani 1 1 d .
H21A H 0.8089 0.0060 0.7310 0.039 Uiso 1 1 calc R
H21B H 0.8783 -0.0232 0.7972 0.039 Uiso 1 1 calc R
C22 C 0.9666(3) 0.00339(8) 0.7143(3) 0.0333(8) Uani 1 1 d .
H22A H 1.0388 -0.0007 0.7559 0.040 Uiso 1 1 calc R
H22B H 0.9546 -0.0143 0.6626 0.040 Uiso 1 1 calc R
C23 C 1.0295(3) 0.04160(8) 0.6045(2) 0.0270(7) Uani 1 1 d .
H23A H 1.0178 0.0223 0.5572 0.032 Uiso 1 1 calc R
H23B H 1.1070 0.0418 0.6369 0.032 Uiso 1 1 calc R
C24 C 0.9995(2) 0.07549(8) 0.5547(2) 0.0243(7) Uani 1 1 d .
H24A H 1.0400 0.0786 0.5022 0.029 Uiso 1 1 calc R
H24B H 0.9209 0.0758 0.5260 0.029 Uiso 1 1 calc R
C25 C 0.9897(2) 0.13582(7) 0.5813(2) 0.0220(6) Uani 1 1 d .
H25A H 0.9096 0.1360 0.5614 0.026 Uiso 1 1 calc R
H25B H 1.0210 0.1400 0.5236 0.026 Uiso 1 1 calc R
C26 C 1.0261(2) 0.16366(7) 0.6549(2) 0.0215(6) Uani 1 1 d .
H26A H 1.1049 0.1609 0.6807 0.026 Uiso 1 1 calc R
H26B H 1.0147 0.1866 0.6229 0.026 Uiso 1 1 calc R
C27 C 0.8689(2) 0.18157(8) 0.7109(2) 0.0247(7) Uani 1 1 d .
H27A H 0.8228 0.1715 0.6524 0.030 Uiso 1 1 calc R
H27B H 0.8827 0.2062 0.6974 0.030 Uiso 1 1 calc R
C28 C 0.8108(3) 0.17949(8) 0.7930(2) 0.0271(7) Uani 1 1 d .
H28A H 0.8592 0.1872 0.8533 0.033 Uiso 1 1 calc R
H28B H 0.7460 0.1947 0.7804 0.033 Uiso 1 1 calc R
C29 C 0.6985(3) 0.13967(9) 0.8569(2) 0.0309(7) Uani 1 1 d .
H29A H 0.6360 0.1552 0.8329 0.037 Uiso 1 1 calc R
H29B H 0.7280 0.1454 0.9253 0.037 Uiso 1 1 calc R
C30 C 0.6631(2) 0.10262(9) 0.8478(2) 0.0317(8) Uani 1 1 d .
H30A H 0.6056 0.0987 0.8849 0.038 Uiso 1 1 calc R
H30B H 0.6329 0.0971 0.7794 0.038 Uiso 1 1 calc R
C31 C 0.7261(3) 0.04469(8) 0.8770(2) 0.0295(7) Uani 1 1 d .
H31A H 0.6944 0.0385 0.8093 0.035 Uiso 1 1 calc R
H31B H 0.6716 0.0397 0.9166 0.035 Uiso 1 1 calc R
C32 C 0.8272(3) 0.02368(8) 0.9125(2) 0.0314(8) Uani 1 1 d .
H32A H 0.8628 0.0323 0.9770 0.038 Uiso 1 1 calc R
H32B H 0.8064 -0.0008 0.9198 0.038 Uiso 1 1 calc R
C33 C 1.1464(3) 0.06689(9) 0.9488(2) 0.0324(8) Uani 1 1 d .
H33A H 1.1120 0.0438 0.9496 0.039 Uiso 1 1 calc R
H33B H 1.2060 0.0686 1.0062 0.039 Uiso 1 1 calc R
C34 C 1.1912(3) 0.07048(8) 0.8600(2) 0.0299(7) Uani 1 1 d .
H34A H 1.2424 0.0513 0.8560 0.036 Uiso 1 1 calc R
H34B H 1.1319 0.0696 0.8023 0.036 Uiso 1 1 calc R
C35 C 1.3118(3) 0.10553(9) 0.7942(2) 0.0295(7) Uani 1 1 d .
H35A H 1.2665 0.1033 0.7286 0.035 Uiso 1 1 calc R
H35B H 1.3666 0.0867 0.8036 0.035 Uiso 1 1 calc R
C36 C 1.3669(2) 0.14024(9) 0.8055(2) 0.0324(8) Uani 1 1 d .
H36A H 1.4077 0.1431 0.8725 0.039 Uiso 1 1 calc R
H36B H 1.4187 0.1419 0.7617 0.039 Uiso 1 1 calc R
C37 C 1.3323(3) 0.20050(9) 0.7825(3) 0.0396(9) Uani 1 1 d .
H37A H 1.3747 0.2021 0.7310 0.047 Uiso 1 1 calc R
H37B H 1.3818 0.2051 0.8450 0.047 Uiso 1 1 calc R
C38 C 1.2433(3) 0.22662(9) 0.7655(3) 0.0401(9) Uani 1 1 d .
H38A H 1.2727 0.2500 0.7571 0.048 Uiso 1 1 calc R
H38B H 1.1893 0.2207 0.7066 0.048 Uiso 1 1 calc R
C39 C 1.1098(3) 0.25132(9) 0.8450(3) 0.0431(9) Uani 1 1 d .
H39A H 1.0446 0.2446 0.7967 0.052 Uiso 1 1 calc R
H39B H 1.1345 0.2744 0.8272 0.052 Uiso 1 1 calc R
C40 C 1.0837(3) 0.25270(9) 0.9437(3) 0.0440(10) Uani 1 1 d .
H40A H 1.1512 0.2560 0.9927 0.053 Uiso 1 1 calc R
H40B H 1.0350 0.2726 0.9479 0.053 Uiso 1 1 calc R
C41 C 1.0267(3) 0.21680(10) 1.0598(3) 0.0445(10) Uani 1 1 d .
H41A H 0.9923 0.2375 1.0825 0.053 Uiso 1 1 calc R
H41B H 1.1008 0.2145 1.0994 0.053 Uiso 1 1 calc R
C42 C 0.9620(3) 0.18510(10) 1.0710(3) 0.0422(9) Uani 1 1 d .
H42A H 0.9560 0.1824 1.1391 0.051 Uiso 1 1 calc R
H42B H 0.8879 0.1873 1.0312 0.051 Uiso 1 1 calc R
C43 C 0.9651(3) 0.12344(9) 1.0533(2) 0.0362(8) Uani 1 1 d .
H43A H 0.8989 0.1205 1.0026 0.043 Uiso 1 1 calc R
H43B H 0.9439 0.1228 1.1167 0.043 Uiso 1 1 calc R
C44 C 1.0426(3) 0.09485(9) 1.0469(2) 0.0342(8) Uani 1 1 d .
H44A H 1.1102 0.0985 1.0955 0.041 Uiso 1 1 calc R
H44B H 1.0106 0.0724 1.0610 0.041 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'
K K 0.2009 0.2494 '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
N2 Y1 N1 118.55(8) . .
N2 Y1 N3 123.29(8) . .
N1 Y1 N3 118.11(8) . .
N2 Y1 O3 88.70(8) . .
N1 Y1 O3 90.02(8) . .
N3 Y1 O3 89.09(8) . .
N2 Y1 O1 89.08(8) . .
N1 Y1 O1 90.37(8) . .
N3 Y1 O1 92.76(8) . .
O3 Y1 O1 177.66(9) . .
N1 Si1 C4 112.20(14) . .
N1 Si1 C5 114.11(13) . .
C4 Si1 C5 105.96(15) . .
N1 Si1 C3 113.72(14) . .
C4 Si1 C3 107.00(17) . .
C5 Si1 C3 103.06(15) . .
N1 Si2 C8 112.53(12) . .
N1 Si2 C7 113.67(12) . .
C8 Si2 C7 106.97(14) . .
N1 Si2 C6 113.76(13) . .
C8 Si2 C6 106.13(14) . .
C7 Si2 C6 103.00(14) . .
N2 Si3 C10 114.02(14) . .
N2 Si3 C11 112.40(13) . .
C10 Si3 C11 105.23(15) . .
N2 Si3 C9 113.88(13) . .
C10 Si3 C9 106.01(16) . .
C11 Si3 C9 104.44(15) . .
N2 Si4 C12 112.08(14) . .
N2 Si4 C14 113.28(13) . .
C12 Si4 C14 106.43(15) . .
N2 Si4 C13 113.44(14) . .
C12 Si4 C13 105.25(16) . .
C14 Si4 C13 105.72(15) . .
N3 Si5 C16 113.61(12) . .
N3 Si5 C17 112.87(13) . .
C16 Si5 C17 106.82(14) . .
N3 Si5 C15 113.87(13) . .
C16 Si5 C15 103.56(14) . .
C17 Si5 C15 105.26(14) . .
N3 Si6 C19 114.15(13) . .
N3 Si6 C18 112.81(13) . .
C19 Si6 C18 107.24(14) . .
N3 Si6 C20 113.28(13) . .
C19 Si6 C20 102.47(14) . .
C18 Si6 C20 106.04(14) . .
Si1 N1 Si2 121.24(14) . .
Si1 N1 Y1 119.68(12) . .
Si2 N1 Y1 118.97(12) . .
Si3 N2 Si4 121.83(14) . .
Si3 N2 Y1 118.99(12) . .
Si4 N2 Y1 119.19(12) . .
Si5 N3 Si6 119.47(13) . .
Si5 N3 Y1 121.14(12) . .
Si6 N3 Y1 119.30(12) . .
C1 O1 Y1 159.6(2) . .
C1 O2 K1 147.4(2) . .
C2 O3 Y1 165.1(3) . .
C2 O4 K2 150.8(3) . 1_454
O1 C1 O2 179.1(4) . .
O3 C2 O4 179.2(4) . .
O2 K1 O9 77.94(7) . .
O2 K1 O6 76.02(7) . .
O9 K1 O6 153.90(7) . .
O2 K1 O10 87.76(7) . .
O9 K1 O10 60.63(6) . .
O6 K1 O10 116.32(6) . .
O2 K1 O5 101.65(7) . .
O9 K1 O5 124.13(7) . .
O6 K1 O5 60.66(6) . .
O10 K1 O5 63.52(6) . .
O2 K1 O7 79.32(7) . .
O9 K1 O7 115.79(6) . .
O6 K1 O7 60.69(6) . .
O10 K1 O7 167.09(6) . .
O5 K1 O7 118.96(6) . .
O2 K1 O8 94.77(7) . .
O9 K1 O8 61.46(6) . .
O6 K1 O8 122.44(6) . .
O10 K1 O8 119.97(6) . .
O5 K1 O8 163.43(6) . .
O7 K1 O8 61.76(5) . .
O2 K1 O11 174.02(7) . .
O9 K1 O11 100.14(7) . .
O6 K1 O11 105.60(6) . .
O10 K1 O11 86.38(6) . .
O5 K1 O11 74.63(6) . .
O7 K1 O11 106.54(6) . .
O8 K1 O11 89.19(6) . .
O4 K2 O16 78.91(11) 1_656 .
O4 K2 O14 93.13(9) 1_656 .
O16 K2 O14 120.51(7) . .
O4 K2 O12 85.98(10) 1_656 .
O16 K2 O12 117.34(7) . .
O14 K2 O12 120.76(7) . .
O4 K2 O13 95.53(11) 1_656 .
O16 K2 O13 174.30(7) . .
O14 K2 O13 60.63(7) . .
O12 K2 O13 60.54(6) . .
O4 K2 O15 91.55(10) 1_656 .
O16 K2 O15 60.11(7) . .
O14 K2 O15 61.33(7) . .
O12 K2 O15 176.82(7) . .
O13 K2 O15 121.79(7) . .
O4 K2 O11 92.27(9) 1_656 .
O16 K2 O11 60.78(6) . .
O14 K2 O11 174.59(7) . .
O12 K2 O11 59.55(6) . .
O13 K2 O11 118.69(6) . .
O15 K2 O11 118.63(7) . .
O4 K2 O8 176.41(10) 1_656 .
O16 K2 O8 99.58(7) . .
O14 K2 O8 84.82(6) . .
O12 K2 O8 97.60(6) . .
O13 K2 O8 86.04(6) . .
O15 K2 O8 84.88(6) . .
O11 K2 O8 89.79(6) . .
C32 O5 C21 113.6(2) . .
C32 O5 K1 110.18(17) . .
C21 O5 K1 107.69(18) . .
C22 O6 C23 114.7(2) . .
C22 O6 K1 120.26(18) . .
C23 O6 K1 119.91(16) . .
C25 O7 C24 111.0(2) . .
C25 O7 K1 105.73(15) . .
C24 O7 K1 108.39(16) . .
C26 O8 C27 111.7(2) . .
C26 O8 K2 105.54(15) . .
C27 O8 K2 131.38(16) . .
C26 O8 K1 110.57(15) . .
C27 O8 K1 104.31(15) . .
K2 O8 K1 90.22(6) . .
C29 O9 C28 114.9(2) . .
C29 O9 K1 121.39(18) . .
C28 O9 K1 120.45(17) . .
C31 O10 C30 112.8(2) . .
C31 O10 K1 107.98(16) . .
C30 O10 K1 107.76(16) . .
C44 O11 C33 110.1(2) . .
C44 O11 K2 108.55(18) . .
C33 O11 K2 112.80(17) . .
C44 O11 K1 125.57(18) . .
C33 O11 K1 107.86(17) . .
K2 O11 K1 90.49(6) . .
C34 O12 C35 112.4(2) . .
C34 O12 K2 118.63(17) . .
C35 O12 K2 118.07(18) . .
C37 O13 C36 112.4(2) . .
C37 O13 K2 112.70(18) . .
C36 O13 K2 109.79(17) . .
C39 O14 C38 114.7(3) . .
C39 O14 K2 112.97(19) . .
C38 O14 K2 115.87(18) . .
C41 O15 C40 113.0(3) . .
C41 O15 K2 107.2(2) . .
C40 O15 K2 112.23(19) . .
C43 O16 C42 114.7(3) . .
C43 O16 K2 119.46(18) . .
C42 O16 K2 121.0(2) . .
O5 C21 C22 109.2(3) . .
O5 C21 K1 49.58(14) . .
C22 C21 K1 81.23(17) . .
O6 C22 C21 108.4(3) . .
O6 C23 C24 107.9(2) . .
O7 C24 C23 108.8(2) . .
O7 C25 C26 108.2(2) . .
O7 C25 K1 51.15(12) . .
C26 C25 K1 84.29(16) . .
O8 C26 C25 113.6(2) . .
O8 C27 C28 110.5(2) . .
O9 C28 C27 108.2(2) . .
O9 C29 C30 108.2(3) . .
O10 C30 C29 109.5(3) . .
O10 C30 K1 49.40(13) . .
C29 C30 K1 82.43(16) . .
O10 C31 C32 108.8(2) . .
O10 C31 K1 49.27(13) . .
C32 C31 K1 80.75(17) . .
O5 C32 C31 114.0(3) . .
O11 C33 C34 110.6(2) . .
O12 C34 C33 108.0(3) . .
O12 C35 C36 108.4(2) . .
O13 C36 C35 108.7(2) . .
O13 C37 C38 108.8(3) . .
O14 C38 C37 107.6(3) . .
O14 C39 C40 107.6(3) . .
O15 C40 C39 109.3(3) . .
O15 C41 C42 109.6(3) . .
O15 C41 K2 50.21(15) . .
C42 C41 K2 82.59(18) . .
O16 C42 C41 108.7(3) . .
O16 C43 C44 109.4(3) . .
O11 C44 C43 110.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N2 2.296(2) .
Y1 N1 2.297(2) .
Y1 N3 2.309(2) .
Y1 O3 2.352(3) .
Y1 O1 2.367(3) .
Si1 N1 1.709(2) .
Si1 C4 1.877(3) .
Si1 C5 1.880(3) .
Si1 C3 1.889(3) .
Si2 N1 1.709(2) .
Si2 C8 1.881(3) .
Si2 C7 1.884(3) .
Si2 C6 1.891(3) .
Si3 N2 1.701(2) .
Si3 C10 1.879(3) .
Si3 C11 1.885(3) .
Si3 C9 1.886(3) .
Si4 N2 1.713(2) .
Si4 C12 1.878(3) .
Si4 C14 1.883(3) .
Si4 C13 1.892(3) .
Si5 N3 1.710(2) .
Si5 C16 1.880(3) .
Si5 C17 1.885(3) .
Si5 C15 1.885(3) .
Si6 N3 1.717(2) .
Si6 C19 1.881(3) .
Si6 C18 1.882(3) .
Si6 C20 1.894(3) .
O1 C1 1.183(4) .
O2 C1 1.198(4) .
O2 K1 2.623(2) .
O3 C2 1.171(4) .
O4 C2 1.192(4) .
O4 K2 2.549(3) 1_454
K1 O9 2.674(2) .
K1 O6 2.703(2) .
K1 O10 2.787(2) .
K1 O5 2.826(2) .
K1 O7 2.835(2) .
K1 O8 2.911(2) .
K1 O11 2.914(2) .
K2 O4 2.549(3) 1_656
K2 O16 2.711(2) .
K2 O14 2.750(2) .
K2 O12 2.762(2) .
K2 O13 2.809(2) .
K2 O15 2.837(2) .
K2 O11 2.889(2) .
K2 O8 2.905(2) .
O5 C32 1.428(4) .
O5 C21 1.435(4) .
O6 C22 1.407(4) .
O6 C23 1.432(3) .
O7 C25 1.429(3) .
O7 C24 1.432(3) .
O8 C26 1.437(3) .
O8 C27 1.439(3) .
O9 C29 1.411(3) .
O9 C28 1.419(4) .
O10 C31 1.422(4) .
O10 C30 1.425(4) .
O11 C44 1.430(4) .
O11 C33 1.441(4) .
O12 C34 1.414(4) .
O12 C35 1.425(3) .
O13 C37 1.421(4) .
O13 C36 1.428(4) .
O14 C39 1.423(4) .
O14 C38 1.429(4) .
O15 C41 1.417(4) .
O15 C40 1.425(4) .
O16 C43 1.417(4) .
O16 C42 1.417(4) .
C21 C22 1.490(4) .
C23 C24 1.493(4) .
C25 C26 1.500(4) .
C27 C28 1.497(4) .
C29 C30 1.491(5) .
C31 C32 1.505(5) .
C33 C34 1.488(5) .
C35 C36 1.498(5) .
C37 C38 1.488(5) .
C39 C40 1.503(5) .
C41 C42 1.492(5) .
C43 C44 1.484(5) .
