#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:23:55 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178948 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/77/4117779.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_4117779
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 Lu2 N6 O21 Si12'
_chemical_formula_weight         2313.58
_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                 103.0088(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4359(10)
_cell_length_b                   18.7392(8)
_cell_length_c                   25.6999(10)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.26
_cell_volume                     11935.4(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67902
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         13174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0190P)²+14.3355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                10409
_reflns_number_total             13174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211220r_si_009.cif
_cod_data_source_block           jhf6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' 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_database_code               4117779
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
Lu1 Lu 0.657493(4) 0.165772(5) 0.297274(4) 0.02528(3) Uani 1 1 d . . .
K1 K 1.02752(2) 0.20072(3) 0.426503(19) 0.02551(11) Uani 1 1 d . . .
Si1 Si 0.62523(3) 0.33864(4) 0.29359(3) 0.03987(19) Uani 1 1 d . . .
Si2 Si 0.71919(3) 0.29947(4) 0.38211(3) 0.0425(2) Uani 1 1 d . . .
Si3 Si 0.63669(3) 0.08997(4) 0.17728(3) 0.03371(17) Uani 1 1 d . . .
Si4 Si 0.73563(3) 0.18208(4) 0.20245(3) 0.03059(16) Uani 1 1 d . . .
Si5 Si 0.71917(3) 0.01721(4) 0.36723(3) 0.03204(16) Uani 1 1 d . . .
Si6 Si 0.61716(3) 0.07260(4) 0.39144(3) 0.03516(18) Uani 1 1 d . . .
N1 N 0.67122(9) 0.27756(10) 0.32648(8) 0.0331(5) Uani 1 1 d . . .
N3 N 0.68162(8) 0.14291(10) 0.22056(8) 0.0294(5) Uani 1 1 d . . .
N2 N 0.66954(8) 0.08014(10) 0.35935(8) 0.0286(5) Uani 1 1 d . . .
O1 O 0.57626(7) 0.16511(9) 0.27242(7) 0.0313(4) Uani 1 1 d . . .
O2 O 1.09577(7) 0.09542(9) 0.39355(6) 0.0294(4) Uani 1 1 d . . .
O3 O 1.14123(7) 0.20365(9) 0.46397(7) 0.0345(4) Uani 1 1 d . . .
O4 O 1.08306(8) 0.33288(9) 0.46268(7) 0.0413(4) Uani 1 1 d . . .
O5 O 0.97004(8) 0.33071(9) 0.42800(7) 0.0388(4) Uani 1 1 d . . .
O6 O 0.93196(8) 0.22985(10) 0.34883(7) 0.0437(5) Uani 1 1 d . . .
O7 O 0.98494(7) 0.09891(9) 0.34794(6) 0.0295(4) Uani 1 1 d . . .
O8 O 0.91608(6) -0.03777(8) 0.45516(6) 0.0265(4) Uani 1 1 d . . .
O9 O 0.94141(6) 0.14998(8) 0.47364(6) 0.0264(4) Uani 1 1 d . . .
O10 O 1.04355(6) 0.18087(8) 0.53578(6) 0.0248(3) Uani 1 1 d . . .
C1 C 0.52380(10) 0.16555(12) 0.25717(10) 0.0300(5) Uani 1 1 d . . .
C2 C 0.65138(14) 0.43355(14) 0.29667(14) 0.0619(10) Uani 1 1 d . . .
H2A H 0.6618 0.4490 0.3340 0.093 Uiso 1 1 calc R . .
H2B H 0.6230 0.4650 0.2770 0.093 Uiso 1 1 calc R . .
H2C H 0.6828 0.4357 0.2806 0.093 Uiso 1 1 calc R . .
C3 C 0.60449(14) 0.31912(15) 0.22029(11) 0.0518(9) Uani 1 1 d . . .
H3A H 0.6365 0.3179 0.2051 0.078 Uiso 1 1 calc R . .
H3B H 0.5799 0.3565 0.2026 0.078 Uiso 1 1 calc R . .
H3C H 0.5862 0.2728 0.2149 0.078 Uiso 1 1 calc R . .
C4 C 0.56222(12) 0.34170(13) 0.31991(11) 0.0409(7) Uani 1 1 d . . .
H4A H 0.5436 0.2957 0.3135 0.061 Uiso 1 1 calc R . .
H4B H 0.5385 0.3796 0.3016 0.061 Uiso 1 1 calc R . .
H4C H 0.5717 0.3514 0.3584 0.061 Uiso 1 1 calc R . .
C5 C 0.76996(13) 0.36803(15) 0.37189(14) 0.0571(9) Uani 1 1 d . . .
H5A H 0.7820 0.3570 0.3392 0.086 Uiso 1 1 calc R . .
H5B H 0.8010 0.3673 0.4024 0.086 Uiso 1 1 calc R . .
H5C H 0.7533 0.4155 0.3687 0.086 Uiso 1 1 calc R . .
C6 C 0.69023(14) 0.33761(18) 0.43740(13) 0.0634(10) Uani 1 1 d . . .
H6A H 0.6670 0.3783 0.4238 0.095 Uiso 1 1 calc R . .
H6B H 0.7196 0.3535 0.4667 0.095 Uiso 1 1 calc R . .
H6C H 0.6690 0.3009 0.4505 0.095 Uiso 1 1 calc R . .
C7 C 0.75930(13) 0.21883(16) 0.40971(12) 0.0512(8) Uani 1 1 d . . .
H7A H 0.7353 0.1832 0.4200 0.077 Uiso 1 1 calc R . .
H7B H 0.7872 0.2325 0.4411 0.077 Uiso 1 1 calc R . .
H7C H 0.7764 0.1986 0.3825 0.077 Uiso 1 1 calc R . .
C8 C 0.57635(11) 0.14016(14) 0.13972(10) 0.0365(6) Uani 1 1 d . . .
H8A H 0.5563 0.1594 0.1649 0.055 Uiso 1 1 calc R . .
H8B H 0.5530 0.1079 0.1147 0.055 Uiso 1 1 calc R . .
H8C H 0.5882 0.1794 0.1199 0.055 Uiso 1 1 calc R . .
C9 C 0.61127(13) 0.01518(14) 0.21360(11) 0.0450(7) Uani 1 1 d . . .
H9A H 0.6409 -0.0179 0.2277 0.068 Uiso 1 1 calc R . .
H9B H 0.5824 -0.0103 0.1889 0.068 Uiso 1 1 calc R . .
H9C H 0.5973 0.0347 0.2432 0.068 Uiso 1 1 calc R . .
C10 C 0.66627(13) 0.04509(14) 0.12487(11) 0.0473(8) Uani 1 1 d . . .
H10A H 0.6803 0.0814 0.1041 0.071 Uiso 1 1 calc R . .
H10B H 0.6382 0.0172 0.1011 0.071 Uiso 1 1 calc R . .
H10C H 0.6957 0.0134 0.1422 0.071 Uiso 1 1 calc R . .
C11 C 0.79113(11) 0.11865(15) 0.19577(11) 0.0437(7) Uani 1 1 d . . .
H11A H 0.8035 0.0925 0.2293 0.066 Uiso 1 1 calc R . .
H11B H 0.8213 0.1456 0.1877 0.066 Uiso 1 1 calc R . .
H11C H 0.7775 0.0848 0.1668 0.066 Uiso 1 1 calc R . .
C12 C 0.71823(10) 0.23283(14) 0.13747(10) 0.0338(6) Uani 1 1 d . . .
H12A H 0.7029 0.2000 0.1083 0.051 Uiso 1 1 calc R . .
H12B H 0.7509 0.2549 0.1306 0.051 Uiso 1 1 calc R . .
H12C H 0.6918 0.2701 0.1398 0.051 Uiso 1 1 calc R . .
C13 C 0.76760(10) 0.25028(14) 0.25265(10) 0.0362(6) Uani 1 1 d . . .
H13A H 0.7417 0.2885 0.2540 0.054 Uiso 1 1 calc R . .
H13B H 0.7994 0.2703 0.2424 0.054 Uiso 1 1 calc R . .
H13C H 0.7785 0.2278 0.2879 0.054 Uiso 1 1 calc R . .
C14 C 0.76417(11) 0.03418(14) 0.31993(10) 0.0389(6) Uani 1 1 d . . .
H14A H 0.7427 0.0333 0.2831 0.058 Uiso 1 1 calc R . .
H14B H 0.7920 -0.0029 0.3244 0.058 Uiso 1 1 calc R . .
H14C H 0.7813 0.0810 0.3275 0.058 Uiso 1 1 calc R . .
C15 C 0.76562(12) 0.01429(16) 0.43552(10) 0.0444(7) Uani 1 1 d . . .
H15A H 0.7814 0.0617 0.4446 0.067 Uiso 1 1 calc R . .
H15B H 0.7945 -0.0203 0.4356 0.067 Uiso 1 1 calc R . .
H15C H 0.7452 0.0000 0.4619 0.067 Uiso 1 1 calc R . .
C16 C 0.69236(12) -0.07592(13) 0.35400(12) 0.0459(7) Uani 1 1 d . . .
H16A H 0.6711 -0.0885 0.3801 0.069 Uiso 1 1 calc R . .
H16B H 0.7226 -0.1093 0.3571 0.069 Uiso 1 1 calc R . .
H16C H 0.6694 -0.0786 0.3179 0.069 Uiso 1 1 calc R . .
C17 C 0.63702(14) 0.03097(16) 0.45976(12) 0.0557(9) Uani 1 1 d . . .
H17A H 0.6492 -0.0181 0.4565 0.084 Uiso 1 1 calc R . .
H17B H 0.6059 0.0307 0.4763 0.084 Uiso 1 1 calc R . .
H17C H 0.6664 0.0587 0.4820 0.084 Uiso 1 1 calc R . .
C18 C 0.55917(12) 0.01917(14) 0.35297(12) 0.0479(8) Uani 1 1 d . . .
H18A H 0.5464 0.0402 0.3175 0.072 Uiso 1 1 calc R . .
H18B H 0.5298 0.0193 0.3720 0.072 Uiso 1 1 calc R . .
H18C H 0.5709 -0.0300 0.3493 0.072 Uiso 1 1 calc R . .
C19 C 0.58989(11) 0.16243(13) 0.40394(11) 0.0399(6) Uani 1 1 d . . .
H19A H 0.6192 0.1922 0.4240 0.060 Uiso 1 1 calc R . .
H19B H 0.5622 0.1567 0.4246 0.060 Uiso 1 1 calc R . .
H19C H 0.5740 0.1854 0.3697 0.060 Uiso 1 1 calc R . .
C20 C 1.02003(10) 0.04813(13) 0.33251(9) 0.0316(6) Uani 1 1 d . . .
H20A H 1.0349 0.0674 0.3030 0.038 Uiso 1 1 calc R . .
H20B H 1.0000 0.0038 0.3200 0.038 Uiso 1 1 calc R . .
C21 C 1.06498(10) 0.03242(12) 0.38003(10) 0.0306(6) Uani 1 1 d . . .
H21A H 1.0500 0.0168 0.4105 0.037 Uiso 1 1 calc R . .
H21B H 1.0881 -0.0063 0.3714 0.037 Uiso 1 1 calc R . .
C22 C 1.14294(10) 0.08367(14) 0.43442(10) 0.0343(6) Uani 1 1 d . . .
H22A H 1.1656 0.0464 0.4232 0.041 Uiso 1 1 calc R . .
H22B H 1.1329 0.0676 0.4676 0.041 Uiso 1 1 calc R . .
C23 C 1.17334(11) 0.15269(15) 0.44401(11) 0.0417(7) Uani 1 1 d . . .
H23A H 1.2080 0.1455 0.4702 0.050 Uiso 1 1 calc R . .
H23B H 1.1813 0.1701 0.4103 0.050 Uiso 1 1 calc R . .
C24 C 1.16663(12) 0.27148(15) 0.47341(12) 0.0448(7) Uani 1 1 d . . .
H24A H 1.1709 0.2925 0.4392 0.054 Uiso 1 1 calc R . .
H24B H 1.2029 0.2662 0.4972 0.054 Uiso 1 1 calc R . .
C25 C 1.13275(12) 0.31937(14) 0.49890(11) 0.0438(7) Uani 1 1 d . . .
H25A H 1.1261 0.2965 0.5316 0.053 Uiso 1 1 calc R . .
H25B H 1.1520 0.3649 0.5093 0.053 Uiso 1 1 calc R . .
C26 C 1.04850(13) 0.37376(15) 0.48761(12) 0.0494(8) Uani 1 1 d . . .
H26A H 1.0674 0.4173 0.5038 0.059 Uiso 1 1 calc R . .
H26B H 1.0382 0.3455 0.5163 0.059 Uiso 1 1 calc R . .
C27 C 0.99939(14) 0.39365(14) 0.44643(13) 0.0525(9) Uani 1 1 d . . .
H27A H 0.9766 0.4265 0.4620 0.063 Uiso 1 1 calc R . .
H27B H 1.0100 0.4182 0.4162 0.063 Uiso 1 1 calc R . .
C28 C 0.92555(15) 0.34480(17) 0.38555(13) 0.0676(11) Uani 1 1 d . . .
H28A H 0.9380 0.3662 0.3552 0.081 Uiso 1 1 calc R . .
H28B H 0.9008 0.3789 0.3972 0.081 Uiso 1 1 calc R . .
C29 C 0.89706(14) 0.27637(18) 0.36875(13) 0.0644(10) Uani 1 1 d . . .
H29A H 0.8862 0.2540 0.3996 0.077 Uiso 1 1 calc R . .
H29B H 0.8641 0.2855 0.3407 0.077 Uiso 1 1 calc R . .
C30 C 0.90486(11) 0.16759(15) 0.32506(11) 0.0433(7) Uani 1 1 d . . .
H30A H 0.8742 0.1811 0.2955 0.052 Uiso 1 1 calc R . .
H30B H 0.8905 0.1405 0.3519 0.052 Uiso 1 1 calc R . .
C31 C 0.94396(11) 0.12239(15) 0.30406(10) 0.0379(6) Uani 1 1 d . . .
H31A H 0.9251 0.0808 0.2846 0.046 Uiso 1 1 calc R . .
H31B H 0.9602 0.1504 0.2790 0.046 Uiso 1 1 calc R . .
C32 C 0.90719(10) -0.08351(12) 0.40982(9) 0.0285(5) Uani 1 1 d . . .
H32A H 0.9358 -0.0761 0.3899 0.034 Uiso 1 1 calc R . .
H32B H 0.8720 -0.0723 0.3857 0.034 Uiso 1 1 calc R . .
C33 C 0.91663(10) 0.03511(12) 0.43970(9) 0.0273(5) Uani 1 1 d . . .
H33A H 0.8803 0.0499 0.4198 0.033 Uiso 1 1 calc R . .
H33B H 0.9423 0.0421 0.4164 0.033 Uiso 1 1 calc R . .
C34 C 0.93358(10) 0.07869(12) 0.48977(9) 0.0265(5) Uani 1 1 d . . .
H34A H 0.9053 0.0774 0.5107 0.032 Uiso 1 1 calc R . .
H34B H 0.9675 0.0596 0.5122 0.032 Uiso 1 1 calc R . .
C35 C 0.94915(10) 0.19999(12) 0.51671(9) 0.0278(5) Uani 1 1 d . . .
H35A H 0.9170 0.1991 0.5325 0.033 Uiso 1 1 calc R . .
H35B H 0.9520 0.2485 0.5024 0.033 Uiso 1 1 calc R . .
C36 C 0.99846(9) 0.18562(12) 0.56000(9) 0.0262(5) Uani 1 1 d . . .
H36A H 1.0040 0.2247 0.5866 0.031 Uiso 1 1 calc R . .
H36B H 0.9941 0.1404 0.5785 0.031 Uiso 1 1 calc R . .
C37 C 1.09228(9) 0.15994(12) 0.57185(9) 0.0271(5) Uani 1 1 d . . .
H37A H 1.0982 0.1915 0.6036 0.033 Uiso 1 1 calc R . .
H37B H 1.1227 0.1672 0.5543 0.033 Uiso 1 1 calc R . .
O11 O 1.0000 0.27708(14) 0.2500 0.0514(8) Uani 1 2 d S . .
C38 C 1.0284(4) 0.3116(3) 0.2938(3) 0.068(2) Uani 0.50 1 d P A 1
H38A H 1.0066 0.3137 0.3213 0.081 Uiso 0.50 1 calc PR A 1
H38B H 1.0357 0.3611 0.2841 0.081 Uiso 0.50 1 calc PR A 1
C39 C 1.0558(4) 0.3105(4) 0.2699(2) 0.064(2) Uani 0.50 1 d P A 2
H39A H 1.0773 0.3060 0.2424 0.077 Uiso 0.50 1 calc PR A 2
H39B H 1.0523 0.3618 0.2777 0.077 Uiso 0.50 1 calc PR A 2
C40 C 1.08135(16) 0.2740(2) 0.31670(15) 0.0773(12) Uani 1 1 d . . .
H40A H 1.1022 0.3018 0.3467 0.116 Uiso 0.50 1 calc PR A 1
H40B H 1.1020 0.2695 0.2890 0.116 Uiso 0.50 1 calc PR A 1
H40C H 1.0741 0.2264 0.3293 0.116 Uiso 0.50 1 calc PR A 1
H40D H 1.1151 0.2967 0.3304 0.116 Uiso 0.50 1 d PR A 2
H40E H 1.0619 0.2711 0.3441 0.116 Uiso 0.50 1 d PR A 2
H40F H 1.0873 0.2272 0.3048 0.116 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'
Lu Lu -0.4720 5.8584 '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 Lu1 N1 100.60(7) . .
O1 Lu1 N3 100.62(7) . .
N1 Lu1 N3 115.13(7) . .
O1 Lu1 N2 100.80(7) . .
N1 Lu1 N2 116.68(7) . .
N3 Lu1 N2 118.13(7) . .
O10 K1 O7 125.58(5) . .
O10 K1 O6 130.40(5) . .
O7 K1 O6 59.57(5) . .
O10 K1 O3 75.66(5) . .
O7 K1 O3 117.10(5) . .
O6 K1 O3 152.16(6) . .
O10 K1 O5 93.44(5) . .
O7 K1 O5 118.33(5) . .
O6 K1 O5 58.81(5) . .
O3 K1 O5 117.82(5) . .
O10 K1 O2 104.20(5) . .
O7 K1 O2 58.93(5) . .
O6 K1 O2 113.82(5) . .
O3 K1 O2 58.44(5) . .
O5 K1 O2 159.47(5) . .
O10 K1 O9 58.92(5) . .
O7 K1 O9 82.65(5) . .
O6 K1 O9 75.38(5) . .
O3 K1 O9 132.45(5) . .
O5 K1 O9 80.55(5) . .
O2 K1 O9 117.50(5) . .
O10 K1 O4 80.77(5) . .
O7 K1 O4 153.03(5) . .
O6 K1 O4 109.92(6) . .
O3 K1 O4 59.22(5) . .
O5 K1 O4 58.61(6) . .
O2 K1 O4 113.41(5) . .
O9 K1 O4 120.46(5) . .
N1 Si1 C3 111.78(11) . .
N1 Si1 C4 112.69(11) . .
C3 Si1 C4 107.37(14) . .
N1 Si1 C2 114.29(14) . .
C3 Si1 C2 104.00(14) . .
C4 Si1 C2 106.07(12) . .
N1 Si2 C7 110.43(12) . .
N1 Si2 C5 115.53(14) . .
C7 Si2 C5 105.75(14) . .
N1 Si2 C6 113.32(14) . .
C7 Si2 C6 107.03(16) . .
C5 Si2 C6 104.10(13) . .
N3 Si3 C8 113.09(11) . .
N3 Si3 C9 111.24(11) . .
C8 Si3 C9 107.29(13) . .
N3 Si3 C10 113.97(13) . .
C8 Si3 C10 105.59(12) . .
C9 Si3 C10 105.07(13) . .
N3 Si4 C13 110.90(11) . .
N3 Si4 C11 114.72(11) . .
C13 Si4 C11 106.04(13) . .
N3 Si4 C12 114.48(11) . .
C13 Si4 C12 104.22(12) . .
C11 Si4 C12 105.60(11) . .
N2 Si5 C14 110.45(11) . .
N2 Si5 C16 113.11(12) . .
C14 Si5 C16 106.87(13) . .
N2 Si5 C15 115.02(11) . .
C14 Si5 C15 105.23(13) . .
C16 Si5 C15 105.54(13) . .
N2 Si6 C18 113.18(11) . .
N2 Si6 C19 111.34(10) . .
C18 Si6 C19 107.03(13) . .
N2 Si6 C17 113.96(12) . .
C18 Si6 C17 106.56(14) . .
C19 Si6 C17 104.12(13) . .
Si2 N1 Si1 122.08(12) . .
Si2 N1 Lu1 122.47(11) . .
Si1 N1 Lu1 115.06(12) . .
Si4 N3 Si3 121.92(12) . .
Si4 N3 Lu1 123.67(11) . .
Si3 N3 Lu1 114.02(10) . .
Si5 N2 Si6 121.18(11) . .
Si5 N2 Lu1 124.05(10) . .
Si6 N2 Lu1 113.83(10) . .
C1 O1 Lu1 178.86(17) . .
C21 O2 C22 112.34(18) . .
C21 O2 K1 107.86(13) . .
C22 O2 K1 110.68(13) . .
C24 O3 C23 112.66(19) . .
C24 O3 K1 117.70(16) . .
C23 O3 K1 119.23(14) . .
C25 O4 C26 110.6(2) . .
C25 O4 K1 110.93(14) . .
C26 O4 K1 107.37(14) . .
C28 O5 C27 111.9(2) . .
C28 O5 K1 118.39(16) . .
C27 O5 K1 118.86(16) . .
C29 O6 C30 112.1(2) . .
C29 O6 K1 111.82(16) . .
C30 O6 K1 113.66(14) . .
C20 O7 C31 112.34(18) . .
C20 O7 K1 119.36(14) . .
C31 O7 K1 117.04(14) . .
C32 O8 C33 111.05(17) . .
C34 O9 C35 113.15(17) . .
C34 O9 K1 126.75(13) . .
C35 O9 K1 97.09(12) . .
C37 O10 C36 113.61(17) . .
C37 O10 K1 127.17(12) . .
C36 O10 K1 119.00(13) . .
C1 C1 O1 179.3(3) 2_655 .
O7 C20 C21 108.36(19) . .
O2 C21 C20 108.29(19) . .
O2 C22 C23 107.8(2) . .
O3 C23 C22 108.7(2) . .
O3 C24 C25 109.1(2) . .
O4 C25 C24 109.7(2) . .
O4 C26 C27 108.6(2) . .
O5 C27 C26 108.8(2) . .
O5 C28 C29 108.5(2) . .
O6 C29 C28 109.3(3) . .
O6 C30 C31 108.8(2) . .
O7 C31 C30 108.5(2) . .
O8 C32 C37 109.14(18) . 5_756
O8 C33 C34 107.54(18) . .
O9 C34 C33 106.99(18) . .
O9 C35 C36 113.74(18) . .
O10 C36 C35 107.92(18) . .
O10 C37 C32 114.21(19) . 5_756
C38 O11 C38 123.1(7) 2_755 .
C38 O11 C39 111.3(4) 2_755 .
C38 O11 C39 41.2(4) . .
C38 O11 C39 41.2(4) 2_755 2_755
C38 O11 C39 111.3(4) . 2_755
C39 O11 C39 131.7(6) . 2_755
O11 C38 C40 111.1(5) . .
C40 C39 O11 107.6(4) . .
C39 C40 C38 40.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O1 2.0208(17) .
Lu1 N1 2.2261(19) .
Lu1 N3 2.2341(19) .
Lu1 N2 2.2347(19) .
K1 O10 2.7707(15) .
K1 O7 2.8114(17) .
K1 O6 2.8296(19) .
K1 O3 2.8358(18) .
K1 O5 2.8458(18) .
K1 O2 2.8786(17) .
K1 O9 2.8919(16) .
K1 O4 2.8988(18) .
Si1 N1 1.717(2) .
Si1 C3 1.874(3) .
Si1 C4 1.875(3) .
Si1 C2 1.894(3) .
Si2 N1 1.708(2) .
Si2 C7 1.871(3) .
Si2 C5 1.882(3) .
Si2 C6 1.883(3) .
Si3 N3 1.719(2) .
Si3 C8 1.872(3) .
Si3 C9 1.878(3) .
Si3 C10 1.882(3) .
Si4 N3 1.712(2) .
Si4 C13 1.867(3) .
Si4 C11 1.883(2) .
Si4 C12 1.886(2) .
Si5 N2 1.706(2) .
Si5 C14 1.875(3) .
Si5 C16 1.877(3) .
Si5 C15 1.883(3) .
Si6 N2 1.723(2) .
Si6 C18 1.871(3) .
Si6 C19 1.876(3) .
Si6 C17 1.884(3) .
O1 C1 1.303(3) .
O2 C21 1.416(3) .
O2 C22 1.423(3) .
O3 C24 1.422(3) .
O3 C23 1.425(3) .
O4 C25 1.414(3) .
O4 C26 1.423(3) .
O5 C28 1.409(4) .
O5 C27 1.419(3) .
O6 C29 1.419(3) .
O6 C30 1.421(3) .
O7 C20 1.421(3) .
O7 C31 1.422(3) .
O8 C32 1.423(3) .
O8 C33 1.423(3) .
O9 C34 1.426(3) .
O9 C35 1.430(3) .
O10 C37 1.425(3) .
O10 C36 1.426(3) .
C1 C1 1.184(5) 2_655
C20 C21 1.502(3) .
C22 C23 1.499(4) .
C24 C25 1.494(4) .
C26 C27 1.491(4) .
C28 C29 1.488(5) .
C30 C31 1.497(4) .
C32 C37 1.507(3) 5_756
C33 C34 1.503(3) .
C35 C36 1.502(3) .
C37 C32 1.507(3) 5_756
O11 C38 1.358(7) 2_755
O11 C38 1.358(7) .
O11 C39 1.531(7) .
O11 C39 1.531(7) 2_755
C38 C40 1.517(9) .
C39 C40 1.408(8) .
