#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:23:55 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178948 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/77/4117773.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_4117773
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            'C78 H190 K2 N6 O21 Si12 Y2'
_chemical_formula_weight         2141.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.293(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.705(5)
_cell_length_b                   18.868(4)
_cell_length_c                   25.933(5)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.60
_cell_volume                     12241(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            69584
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.6611
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         13506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+6.0386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                11328
_reflns_number_total             13506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211220r_si_003.cif
_cod_data_source_block           mf86
_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        12240(4)
_cod_database_code               4117773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.657549(5) 0.165406(7) 0.297685(6) 0.02795(4) Uani 1 1 d . . .
K1 K 1.026951(13) 0.200042(19) 0.427312(13) 0.03563(8) Uani 1 1 d . . .
Si1 Si 0.62403(2) 0.33934(2) 0.29295(2) 0.03896(11) Uani 1 1 d . . .
Si2 Si 0.71782(2) 0.30220(3) 0.38121(2) 0.04382(12) Uani 1 1 d . . .
Si3 Si 0.63465(2) 0.08906(2) 0.176555(19) 0.04138(11) Uani 1 1 d . . .
Si4 Si 0.733579(18) 0.17966(3) 0.201326(18) 0.03653(10) Uani 1 1 d . . .
Si5 Si 0.72002(2) 0.01753(3) 0.36882(2) 0.04461(12) Uani 1 1 d . . .
Si6 Si 0.61908(2) 0.07225(3) 0.39359(2) 0.04688(12) Uani 1 1 d . . .
N1 N 0.67020(5) 0.27988(7) 0.32616(5) 0.0347(3) Uani 1 1 d . . .
N3 N 0.68017(5) 0.14119(7) 0.21903(5) 0.0349(3) Uani 1 1 d . . .
N2 N 0.67014(5) 0.07898(7) 0.36131(5) 0.0366(3) Uani 1 1 d . . .
O1 O 0.57555(4) 0.16400(6) 0.27317(5) 0.0401(3) Uani 1 1 d . . .
O2 O 1.09559(5) 0.09691(7) 0.39447(5) 0.0459(3) Uani 1 1 d . . .
O3 O 1.14034(5) 0.20496(7) 0.46415(5) 0.0478(3) Uani 1 1 d . . .
O4 O 1.08116(5) 0.33207(7) 0.46220(5) 0.0492(3) Uani 1 1 d . . .
O5 O 0.96901(5) 0.32859(6) 0.42755(5) 0.0467(3) Uani 1 1 d . . .
O6 O 0.93190(5) 0.22752(7) 0.34916(5) 0.0495(3) Uani 1 1 d . . .
O7 O 0.98565(5) 0.09822(6) 0.34868(4) 0.0431(3) Uani 1 1 d . . .
O8 O 0.91660(5) -0.03802(6) 0.45540(4) 0.0401(3) Uani 1 1 d . . .
O9 O 0.94152(5) 0.14851(6) 0.47435(5) 0.0392(3) Uani 1 1 d . . .
O10 O 1.04280(4) 0.18016(6) 0.53614(4) 0.0372(2) Uani 1 1 d . . .
C1 C 0.52343(6) 0.16421(8) 0.25745(7) 0.0354(3) Uani 1 1 d . . .
C2 C 0.64925(10) 0.43360(10) 0.29395(10) 0.0673(6) Uani 1 1 d . . .
H2A H 0.6608 0.4498 0.3307 0.101 Uiso 1 1 calc R . .
H2B H 0.6205 0.4643 0.2747 0.101 Uiso 1 1 calc R . .
H2C H 0.6795 0.4355 0.2769 0.101 Uiso 1 1 calc R . .
C3 C 0.60264(9) 0.31714(11) 0.22062(8) 0.0561(5) Uani 1 1 d . . .
H3A H 0.6342 0.3138 0.2056 0.084 Uiso 1 1 calc R . .
H3B H 0.5789 0.3544 0.2022 0.084 Uiso 1 1 calc R . .
H3C H 0.5837 0.2717 0.2163 0.084 Uiso 1 1 calc R . .
C4 C 0.56209(8) 0.34250(10) 0.31969(8) 0.0486(4) Uani 1 1 d . . .
H4A H 0.5447 0.2960 0.3154 0.073 Uiso 1 1 calc R . .
H4B H 0.5375 0.3782 0.3003 0.073 Uiso 1 1 calc R . .
H4C H 0.5718 0.3550 0.3574 0.073 Uiso 1 1 calc R . .
C5 C 0.76828(8) 0.36884(11) 0.36990(10) 0.0640(6) Uani 1 1 d . . .
H5A H 0.7810 0.3556 0.3384 0.096 Uiso 1 1 calc R . .
H5B H 0.7985 0.3699 0.4008 0.096 Uiso 1 1 calc R . .
H5C H 0.7517 0.4158 0.3647 0.096 Uiso 1 1 calc R . .
C6 C 0.68933(10) 0.34119(14) 0.43582(9) 0.0752(7) Uani 1 1 d . . .
H6A H 0.6685 0.3837 0.4227 0.113 Uiso 1 1 calc R . .
H6B H 0.7186 0.3539 0.4659 0.113 Uiso 1 1 calc R . .
H6C H 0.6661 0.3062 0.4473 0.113 Uiso 1 1 calc R . .
C7 C 0.75740(8) 0.22215(12) 0.40916(9) 0.0634(6) Uani 1 1 d . . .
H7A H 0.7336 0.1871 0.4195 0.095 Uiso 1 1 calc R . .
H7B H 0.7851 0.2359 0.4403 0.095 Uiso 1 1 calc R . .
H7C H 0.7742 0.2016 0.3823 0.095 Uiso 1 1 calc R . .
C8 C 0.57490(7) 0.13971(10) 0.13968(7) 0.0476(4) Uani 1 1 d . . .
H8A H 0.5552 0.1586 0.1649 0.071 Uiso 1 1 calc R . .
H8B H 0.5516 0.1081 0.1146 0.071 Uiso 1 1 calc R . .
H8C H 0.5867 0.1789 0.1203 0.071 Uiso 1 1 calc R . .
C9 C 0.60934(10) 0.01582(10) 0.21364(9) 0.0654(6) Uani 1 1 d . . .
H9A H 0.6386 -0.0172 0.2278 0.098 Uiso 1 1 calc R . .
H9B H 0.5804 -0.0096 0.1895 0.098 Uiso 1 1 calc R . .
H9C H 0.5959 0.0361 0.2429 0.098 Uiso 1 1 calc R . .
C10 C 0.66272(10) 0.04394(11) 0.12401(8) 0.0644(6) Uani 1 1 d . . .
H10A H 0.6769 0.0797 0.1035 0.097 Uiso 1 1 calc R . .
H10B H 0.6344 0.0170 0.1003 0.097 Uiso 1 1 calc R . .
H10C H 0.6915 0.0116 0.1409 0.097 Uiso 1 1 calc R . .
C11 C 0.78821(8) 0.11641(11) 0.19421(8) 0.0576(5) Uani 1 1 d . . .
H11A H 0.8005 0.0900 0.2273 0.086 Uiso 1 1 calc R . .
H11B H 0.8182 0.1431 0.1864 0.086 Uiso 1 1 calc R . .
H11C H 0.7744 0.0832 0.1652 0.086 Uiso 1 1 calc R . .
C12 C 0.71648(7) 0.23147(10) 0.13748(7) 0.0483(4) Uani 1 1 d . . .
H12A H 0.7016 0.1994 0.1081 0.072 Uiso 1 1 calc R . .
H12B H 0.7489 0.2539 0.1312 0.072 Uiso 1 1 calc R . .
H12C H 0.6901 0.2681 0.1399 0.072 Uiso 1 1 calc R . .
C13 C 0.76622(7) 0.24604(11) 0.25252(7) 0.0500(4) Uani 1 1 d . . .
H13A H 0.7404 0.2830 0.2557 0.075 Uiso 1 1 calc R . .
H13B H 0.7968 0.2675 0.2418 0.075 Uiso 1 1 calc R . .
H13C H 0.7785 0.2222 0.2867 0.075 Uiso 1 1 calc R . .
C14 C 0.76415(8) 0.03682(13) 0.32190(8) 0.0602(5) Uani 1 1 d . . .
H14A H 0.7426 0.0366 0.2854 0.090 Uiso 1 1 calc R . .
H14B H 0.7920 0.0004 0.3258 0.090 Uiso 1 1 calc R . .
H14C H 0.7808 0.0834 0.3301 0.090 Uiso 1 1 calc R . .
C15 C 0.76652(9) 0.01479(14) 0.43660(8) 0.0687(6) Uani 1 1 d . . .
H15A H 0.7817 0.0620 0.4458 0.103 Uiso 1 1 calc R . .
H15B H 0.7954 -0.0191 0.4365 0.103 Uiso 1 1 calc R . .
H15C H 0.7466 0.0000 0.4628 0.103 Uiso 1 1 calc R . .
C16 C 0.69435(11) -0.07555(11) 0.35490(11) 0.0759(7) Uani 1 1 d . . .
H16A H 0.6727 -0.0885 0.3800 0.114 Uiso 1 1 calc R . .
H16B H 0.7246 -0.1083 0.3588 0.114 Uiso 1 1 calc R . .
H16C H 0.6724 -0.0784 0.3187 0.114 Uiso 1 1 calc R . .
C17 C 0.63912(11) 0.03168(15) 0.46178(10) 0.0831(8) Uani 1 1 d . . .
H17A H 0.6510 -0.0172 0.4589 0.125 Uiso 1 1 calc R . .
H17B H 0.6084 0.0319 0.4783 0.125 Uiso 1 1 calc R . .
H17C H 0.6684 0.0593 0.4836 0.125 Uiso 1 1 calc R . .
C18 C 0.56137(9) 0.01864(11) 0.35594(10) 0.0689(6) Uani 1 1 d . . .
H18A H 0.5479 0.0397 0.3209 0.103 Uiso 1 1 calc R . .
H18B H 0.5329 0.0181 0.3754 0.103 Uiso 1 1 calc R . .
H18C H 0.5732 -0.0300 0.3519 0.103 Uiso 1 1 calc R . .
C19 C 0.59167(9) 0.16159(10) 0.40466(9) 0.0585(5) Uani 1 1 d . . .
H19A H 0.6206 0.1917 0.4242 0.088 Uiso 1 1 calc R . .
H19B H 0.5643 0.1563 0.4252 0.088 Uiso 1 1 calc R . .
H19C H 0.5758 0.1835 0.3704 0.088 Uiso 1 1 calc R . .
C20 C 1.02113(8) 0.04932(11) 0.33346(8) 0.0531(5) Uani 1 1 d . . .
H20A H 1.0357 0.0695 0.3045 0.064 Uiso 1 1 calc R . .
H20B H 1.0019 0.0050 0.3205 0.064 Uiso 1 1 calc R . .
C21 C 1.06570(8) 0.03388(10) 0.38064(8) 0.0516(5) Uani 1 1 d . . .
H21A H 1.0510 0.0177 0.4107 0.062 Uiso 1 1 calc R . .
H21B H 1.0889 -0.0040 0.3720 0.062 Uiso 1 1 calc R . .
C22 C 1.14278(7) 0.08604(11) 0.43492(8) 0.0545(5) Uani 1 1 d . . .
H22A H 1.1654 0.0493 0.4238 0.065 Uiso 1 1 calc R . .
H22B H 1.1333 0.0700 0.4680 0.065 Uiso 1 1 calc R . .
C23 C 1.17207(8) 0.15464(12) 0.44402(9) 0.0604(5) Uani 1 1 d . . .
H23A H 1.2067 0.1480 0.4697 0.073 Uiso 1 1 calc R . .
H23B H 1.1793 0.1721 0.4104 0.073 Uiso 1 1 calc R . .
C24 C 1.16450(8) 0.27298(12) 0.47282(9) 0.0600(5) Uani 1 1 d . . .
H24A H 1.1678 0.2937 0.4386 0.072 Uiso 1 1 calc R . .
H24B H 1.2008 0.2687 0.4960 0.072 Uiso 1 1 calc R . .
C25 C 1.13090(8) 0.31974(11) 0.49821(8) 0.0577(5) Uani 1 1 d . . .
H25A H 1.1249 0.2969 0.5307 0.069 Uiso 1 1 calc R . .
H25B H 1.1495 0.3654 0.5083 0.069 Uiso 1 1 calc R . .
C26 C 1.04671(9) 0.37293(11) 0.48645(9) 0.0595(5) Uani 1 1 d . . .
H26A H 1.0652 0.4166 0.5021 0.071 Uiso 1 1 calc R . .
H26B H 1.0367 0.3452 0.5152 0.071 Uiso 1 1 calc R . .
C27 C 0.99764(9) 0.39185(10) 0.44529(9) 0.0600(5) Uani 1 1 d . . .
H27A H 0.9749 0.4244 0.4605 0.072 Uiso 1 1 calc R . .
H27B H 1.0078 0.4160 0.4151 0.072 Uiso 1 1 calc R . .
C28 C 0.92447(9) 0.34152(11) 0.38495(10) 0.0679(6) Uani 1 1 d . . .
H28A H 0.9366 0.3626 0.3548 0.081 Uiso 1 1 calc R . .
H28B H 0.8997 0.3753 0.3961 0.081 Uiso 1 1 calc R . .
C29 C 0.89640(8) 0.27271(12) 0.36848(10) 0.0662(6) Uani 1 1 d . . .
H29A H 0.8859 0.2504 0.3991 0.079 Uiso 1 1 calc R . .
H29B H 0.8637 0.2811 0.3404 0.079 Uiso 1 1 calc R . .
C30 C 0.90564(8) 0.16540(11) 0.32550(8) 0.0550(5) Uani 1 1 d . . .
H30A H 0.8752 0.1784 0.2961 0.066 Uiso 1 1 calc R . .
H30B H 0.8916 0.1382 0.3520 0.066 Uiso 1 1 calc R . .
C31 C 0.94485(8) 0.12125(11) 0.30497(7) 0.0545(5) Uani 1 1 d . . .
H31A H 0.9265 0.0798 0.2855 0.065 Uiso 1 1 calc R . .
H31B H 0.9607 0.1495 0.2803 0.065 Uiso 1 1 calc R . .
C32 C 0.90764(8) -0.08319(9) 0.41027(7) 0.0436(4) Uani 1 1 d . . .
H32A H 0.9357 -0.0754 0.3904 0.052 Uiso 1 1 calc R . .
H32B H 0.8726 -0.0723 0.3865 0.052 Uiso 1 1 calc R . .
C33 C 0.91766(7) 0.03452(9) 0.44043(7) 0.0416(4) Uani 1 1 d . . .
H33A H 0.8819 0.0493 0.4199 0.050 Uiso 1 1 calc R . .
H33B H 0.9437 0.0415 0.4181 0.050 Uiso 1 1 calc R . .
C34 C 0.93355(7) 0.07770(8) 0.49022(7) 0.0413(4) Uani 1 1 d . . .
H34A H 0.9050 0.0763 0.5102 0.050 Uiso 1 1 calc R . .
H34B H 0.9669 0.0588 0.5131 0.050 Uiso 1 1 calc R . .
C35 C 0.94900(7) 0.19837(9) 0.51729(7) 0.0434(4) Uani 1 1 d . . .
H35A H 0.9173 0.1970 0.5329 0.052 Uiso 1 1 calc R . .
H35B H 0.9514 0.2467 0.5031 0.052 Uiso 1 1 calc R . .
C36 C 0.99811(7) 0.18433(9) 0.56010(7) 0.0424(4) Uani 1 1 d . . .
H36A H 1.0035 0.2230 0.5866 0.051 Uiso 1 1 calc R . .
H36B H 0.9941 0.1393 0.5783 0.051 Uiso 1 1 calc R . .
C37 C 1.09131(7) 0.15930(9) 0.57171(7) 0.0411(4) Uani 1 1 d . . .
H37A H 1.0974 0.1904 0.6033 0.049 Uiso 1 1 calc R . .
H37B H 1.1213 0.1669 0.5542 0.049 Uiso 1 1 calc R . .
O11 O 1.0000 0.27784(12) 0.2500 0.0757(6) Uani 1 2 d S . .
C44 C 1.0305(3) 0.3137(3) 0.2911(3) 0.0905(17) Uiso 0.50 1 d P A 1
H44A H 1.0101 0.3207 0.3188 0.109 Uiso 0.50 1 calc PR A 1
H44B H 1.0393 0.3610 0.2789 0.109 Uiso 0.50 1 calc PR A 1
C45 C 1.0527(3) 0.3125(3) 0.2719(3) 0.0865(16) Uiso 0.50 1 d P A 2
H45A H 1.0730 0.3160 0.2438 0.104 Uiso 0.50 1 calc PR A 2
H45B H 1.0469 0.3611 0.2838 0.104 Uiso 0.50 1 calc PR A 2
C46 C 1.08231(15) 0.2732(2) 0.31463(15) 0.1193(11) Uiso 1 1 d . . .
H46A H 1.1036 0.3000 0.3445 0.179 Uiso 0.50 1 calc PR A 1
H46B H 1.1028 0.2672 0.2874 0.179 Uiso 0.50 1 calc PR A 1
H46C H 1.0736 0.2266 0.3270 0.179 Uiso 0.50 1 calc PR A 1
H46D H 1.1161 0.2960 0.3283 0.179 Uiso 0.50 1 d PR A 2
H46E H 1.0629 0.2703 0.3420 0.179 Uiso 0.50 1 d PR A 2
H46F H 1.0882 0.2264 0.3027 0.179 Uiso 0.50 1 d PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Y1 N1 99.90(5) . .
O1 Y1 N2 100.28(5) . .
N1 Y1 N2 117.07(5) . .
O1 Y1 N3 100.02(5) . .
N1 Y1 N3 115.49(5) . .
N2 Y1 N3 118.47(5) . .
O1 Y1 Si6 76.58(4) . .
N1 Y1 Si6 107.38(4) . .
N2 Y1 Si6 27.68(3) . .
N3 Y1 Si6 136.85(4) . .
O1 Y1 Si3 76.13(3) . .
N1 Y1 Si3 133.25(3) . .
N2 Y1 Si3 109.36(4) . .
N3 Y1 Si3 27.64(4) . .
Si6 Y1 Si3 116.413(19) . .
O1 Y1 Si1 76.55(3) . .
N1 Y1 Si1 27.24(4) . .
N2 Y1 Si1 135.13(4) . .
N3 Y1 Si1 105.98(3) . .
Si6 Y1 Si1 114.590(15) . .
Si3 Y1 Si1 112.981(14) . .
O10 K1 O7 125.70(4) . .
O10 K1 O6 130.51(4) . .
O7 K1 O6 59.36(4) . .
O10 K1 O5 93.86(4) . .
O7 K1 O5 118.10(4) . .
O6 K1 O5 58.76(4) . .
O10 K1 O3 76.39(4) . .
O7 K1 O3 116.71(4) . .
O6 K1 O3 151.41(4) . .
O5 K1 O3 117.80(4) . .
O10 K1 O2 104.58(4) . .
O7 K1 O2 58.79(4) . .
O6 K1 O2 113.38(4) . .
O5 K1 O2 158.66(4) . .
O3 K1 O2 58.23(4) . .
O10 K1 O4 81.45(4) . .
O7 K1 O4 152.19(4) . .
O6 K1 O4 109.82(4) . .
O5 K1 O4 58.73(4) . .
O3 K1 O4 59.08(4) . .
O2 K1 O4 112.93(4) . .
O10 K1 O9 58.60(3) . .
O7 K1 O9 83.16(4) . .
O6 K1 O9 75.65(4) . .
O5 K1 O9 80.70(4) . .
O3 K1 O9 132.94(4) . .
O2 K1 O9 118.02(4) . .
O4 K1 O9 120.74(4) . .
O10 K1 C35 43.63(4) . .
O7 K1 C35 107.78(4) . .
O6 K1 C35 86.88(5) . .
O5 K1 C35 67.42(4) . .
O3 K1 C35 119.17(4) . .
O2 K1 C35 133.79(4) . .
O4 K1 C35 96.34(4) . .
O9 K1 C35 24.72(4) . .
N1 Si1 C3 111.47(8) . .
N1 Si1 C4 112.53(8) . .
C3 Si1 C4 107.32(10) . .
N1 Si1 C2 114.40(9) . .
C3 Si1 C2 104.14(10) . .
C4 Si1 C2 106.38(9) . .
N1 Si1 Y1 37.53(4) . .
C3 Si1 Y1 80.43(6) . .
C4 Si1 Y1 104.34(6) . .
C2 Si1 Y1 145.79(7) . .
N1 Si2 C7 110.27(8) . .
N1 Si2 C5 115.04(9) . .
C7 Si2 C5 105.52(10) . .
N1 Si2 C6 113.37(9) . .
C7 Si2 C6 107.11(12) . .
C5 Si2 C6 104.91(10) . .
N3 Si3 C8 113.10(8) . .
N3 Si3 C9 110.91(8) . .
C8 Si3 C9 107.21(10) . .
N3 Si3 C10 113.84(9) . .
C8 Si3 C10 105.46(9) . .
C9 Si3 C10 105.80(10) . .
N3 Si3 Y1 38.19(5) . .
C8 Si3 Y1 101.77(6) . .
C9 Si3 Y1 81.09(7) . .
C10 Si3 Y1 148.20(8) . .
N3 Si4 C13 110.49(8) . .
N3 Si4 C11 114.89(9) . .
C13 Si4 C11 105.66(10) . .
N3 Si4 C12 114.66(8) . .
C13 Si4 C12 104.55(9) . .
C11 Si4 C12 105.71(9) . .
N2 Si5 C14 110.12(8) . .
N2 Si5 C16 113.03(9) . .
C14 Si5 C16 107.07(11) . .
N2 Si5 C15 115.08(9) . .
C14 Si5 C15 105.13(10) . .
C16 Si5 C15 105.81(11) . .
N2 Si6 C18 112.86(9) . .
N2 Si6 C19 111.39(8) . .
C18 Si6 C19 106.55(11) . .
N2 Si6 C17 114.37(9) . .
C18 Si6 C17 106.39(12) . .
C19 Si6 C17 104.63(11) . .
N2 Si6 Y1 38.30(4) . .
C18 Si6 Y1 103.20(8) . .
C19 Si6 Y1 80.13(7) . .
C17 Si6 Y1 147.05(9) . .
Si2 N1 Si1 122.65(8) . .
Si2 N1 Y1 121.74(7) . .
Si1 N1 Y1 115.23(7) . .
Si4 N3 Si3 122.82(8) . .
Si4 N3 Y1 122.62(7) . .
Si3 N3 Y1 114.18(7) . .
Si5 N2 Si6 122.20(8) . .
Si5 N2 Y1 122.98(7) . .
Si6 N2 Y1 114.02(7) . .
C1 O1 Y1 179.07(11) . .
C21 O2 C22 112.72(14) . .
C21 O2 K1 107.96(10) . .
C22 O2 K1 110.79(10) . .
C24 O3 C23 113.14(15) . .
C24 O3 K1 117.28(11) . .
C23 O3 K1 118.82(11) . .
C25 O4 C26 110.84(16) . .
C25 O4 K1 111.15(10) . .
C26 O4 K1 107.46(10) . .
C28 O5 C27 111.90(15) . .
C28 O5 K1 118.30(11) . .
C27 O5 K1 118.92(11) . .
C30 O6 C29 111.57(15) . .
C30 O6 K1 113.77(10) . .
C29 O6 K1 112.00(11) . .
C20 O7 C31 112.38(14) . .
C20 O7 K1 119.02(10) . .
C31 O7 K1 116.93(10) . .
C32 O8 C33 111.15(12) . .
C34 O9 C35 113.10(13) . .
C34 O9 K1 127.26(9) . .
C35 O9 K1 97.27(9) . .
C37 O10 C36 113.90(13) . .
C37 O10 K1 126.58(9) . .
C36 O10 K1 119.26(10) . .
C1 C1 O1 179.0(2) 2_655 .
O7 C20 C21 108.63(15) . .
O2 C21 C20 108.16(15) . .
O2 C22 C23 107.80(17) . .
O3 C23 C22 109.01(15) . .
O3 C24 C25 109.15(15) . .
O4 C25 C24 109.43(17) . .
O4 C26 C27 108.76(17) . .
O5 C27 C26 108.62(16) . .
O5 C28 C29 108.82(17) . .
O6 C29 C28 108.29(18) . .
O6 C30 C31 108.74(16) . .
O7 C31 C30 108.63(15) . .
O8 C32 C37 109.11(13) . 5_756
O8 C33 C34 107.78(13) . .
O9 C34 C33 106.79(13) . .
O9 C35 C36 113.44(14) . .
O9 C35 K1 58.01(7) . .
C36 C35 K1 88.92(9) . .
O10 C36 C35 108.18(13) . .
O10 C37 C32 114.46(14) . 5_756
C44 O11 C44 119.9(6) . 2_755
C44 O11 C45 33.9(3) . .
C44 O11 C45 113.0(3) 2_755 .
C44 O11 C45 113.0(3) . 2_755
C44 O11 C45 33.9(3) 2_755 2_755
C45 O11 C45 128.1(5) . 2_755
O11 C44 C46 110.9(5) . .
C46 C45 O11 110.4(4) . .
C45 C46 C44 32.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.0570(12) .
Y1 N1 2.2815(13) .
Y1 N2 2.2892(13) .
Y1 N3 2.2920(14) .
Y1 Si6 3.3739(7) .
Y1 Si3 3.3821(8) .
Y1 Si1 3.3879(8) .
K1 O10 2.7826(13) .
K1 O7 2.8249(13) .
K1 O6 2.8407(13) .
K1 O5 2.8470(13) .
K1 O3 2.8523(13) .
K1 O2 2.8837(13) .
K1 O4 2.8959(13) .
K1 O9 2.9134(12) .
K1 C35 3.4074(18) .
Si1 N1 1.7143(14) .
Si1 C3 1.877(2) .
Si1 C4 1.8780(19) .
Si1 C2 1.891(2) .
Si2 N1 1.7059(14) .
Si2 C7 1.871(2) .
Si2 C5 1.877(2) .
Si2 C6 1.887(2) .
Si3 N3 1.7196(14) .
Si3 C8 1.8739(19) .
Si3 C9 1.883(2) .
Si3 C10 1.885(2) .
Si4 N3 1.7065(14) .
Si4 C13 1.8768(19) .
Si4 C11 1.8841(18) .
Si4 C12 1.8856(18) .
Si5 N2 1.7062(14) .
Si5 C14 1.880(2) .
Si5 C16 1.882(2) .
Si5 C15 1.886(2) .
Si6 N2 1.7159(14) .
Si6 C18 1.874(2) .
Si6 C19 1.8745(19) .
Si6 C17 1.887(2) .
O1 C1 1.3077(19) .
O2 C21 1.416(2) .
O2 C22 1.424(2) .
O3 C24 1.421(2) .
O3 C23 1.427(2) .
O4 C25 1.418(2) .
O4 C26 1.425(2) .
O5 C28 1.417(2) .
O5 C27 1.422(2) .
O6 C30 1.420(2) .
O6 C29 1.422(2) .
O7 C20 1.416(2) .
O7 C31 1.424(2) .
O8 C32 1.423(2) .
O8 C33 1.425(2) .
O9 C34 1.4265(19) .
O9 C35 1.437(2) .
O10 C37 1.425(2) .
O10 C36 1.4284(19) .
C1 C1 1.177(3) 2_655
C20 C21 1.500(3) .
C22 C23 1.489(3) .
C24 C25 1.490(3) .
C26 C27 1.496(3) .
C28 C29 1.499(3) .
C30 C31 1.497(3) .
C32 C37 1.508(2) 5_756
C33 C34 1.502(2) .
C35 C36 1.500(3) .
C37 C32 1.508(2) 5_756
O11 C44 1.351(6) .
O11 C44 1.351(6) 2_755
O11 C45 1.494(6) .
O11 C45 1.494(6) 2_755
C44 C46 1.535(7) .
C45 C46 1.403(6) .
