#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:03:52 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/82/4088244.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_4088244
loop_
_publ_author_name
'Xu, Ling'
'Wang, Yang'
'Wang, Yu-Chen'
'Wang, Zitao'
'Zhang, Wen-Xiong'
'Xi, Zhenfeng'
_publ_section_title
;
 Sandwich Lutetacyclopentadiene with the Coordination of Lithium to the
 Diene Unit: Synthesis, Structure, and Transformation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              5
_journal_paper_doi               10.1021/acs.organomet.5b00957
_journal_volume                  35
_journal_year                    2015
_chemical_formula_moiety         'C44 H62 K Lu O6 Si2, C7 H8'
_chemical_formula_sum            'C51 H70 K Lu O6 Si2'
_chemical_formula_weight         1049.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-07-05
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.262(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3346(7)
_cell_length_b                   11.0051(3)
_cell_length_c                   26.0334(10)
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.4670
_cell_measurement_theta_min      3.7230
_cell_volume                     5248.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.8776
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.3430  -99.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.3430  -77.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.3430   19.0000 -180.0000 99
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0169244000
_diffrn_orient_matrix_UB_12      -0.0119043000
_diffrn_orient_matrix_UB_13      0.0244688000
_diffrn_orient_matrix_UB_21      -0.0315808000
_diffrn_orient_matrix_UB_22      0.0212711000
_diffrn_orient_matrix_UB_23      0.0120175000
_diffrn_orient_matrix_UB_31      -0.0146943000
_diffrn_orient_matrix_UB_32      -0.0596516000
_diffrn_orient_matrix_UB_33      -0.0006080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.893
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       needle
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0197P)²+1.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8021
_reflns_number_total             10341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00957_si_002.cif
_cod_data_source_block           4
_cod_database_code               4088244
_chemical_oxdiff_formula         'C52 H43 K Lu Si2 O6'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C51(H51A,H51B,H51C)
;
_shelx_estimated_absorpt_t_max   0.685
_shelx_estimated_absorpt_t_min   0.685
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Lu1 Lu 0.22063(2) 0.59670(2) 0.60919(2) 0.02668(5) Uani 1 1 d . .
K1 K 0.20371(4) 0.11821(6) 0.58028(3) 0.03031(18) Uani 1 1 d . .
Si1 Si 0.15326(6) 0.62164(8) 0.74424(4) 0.0320(2) Uani 1 1 d . .
Si2 Si 0.41588(6) 0.63584(9) 0.57323(4) 0.0364(3) Uani 1 1 d . .
O1 O 0.16452(14) 0.0566(2) 0.67987(9) 0.0362(6) Uani 1 1 d . .
O2 O 0.05672(14) 0.1383(2) 0.60965(11) 0.0438(7) Uani 1 1 d . .
O3 O 0.09088(18) 0.1100(2) 0.50519(11) 0.0530(8) Uani 1 1 d . .
O4 O 0.23906(19) 0.1123(2) 0.47770(11) 0.0574(9) Uani 1 1 d . .
O5 O 0.34662(17) 0.0440(2) 0.55128(12) 0.0517(8) Uani 1 1 d . .
O6 O 0.31199(14) 0.0594(2) 0.65441(10) 0.0432(7) Uani 1 1 d . .
C1 C 0.22816(19) 0.6304(3) 0.69910(13) 0.0265(8) Uani 1 1 d . .
C2 C 0.29968(19) 0.6446(2) 0.71299(13) 0.0236(7) Uani 1 1 d . .
C3 C 0.35950(19) 0.6487(2) 0.67388(13) 0.0244(8) Uani 1 1 d . .
C4 C 0.34567(19) 0.6385(3) 0.62234(13) 0.0269(8) Uani 1 1 d . .
C5 C 0.1102(2) 0.7746(3) 0.75267(18) 0.0567(12) Uani 1 1 d . .
H5A H 0.1448 0.8286 0.7710 0.085 Uiso 1 1 calc R U
H5B H 0.0662 0.7659 0.7725 0.085 Uiso 1 1 calc R U
H5C H 0.0971 0.8092 0.7189 0.085 Uiso 1 1 calc R U
C6 C 0.0786(2) 0.5225(4) 0.71655(18) 0.0586(13) Uani 1 1 d . .
H6A H 0.0651 0.5497 0.6816 0.088 Uiso 1 1 calc R U
H6B H 0.0359 0.5279 0.7380 0.088 Uiso 1 1 calc R U
H6C H 0.0956 0.4382 0.7156 0.088 Uiso 1 1 calc R U
C7 C 0.1732(3) 0.5562(4) 0.81000(17) 0.0631(13) Uani 1 1 d . .
H7A H 0.2047 0.4848 0.8072 0.095 Uiso 1 1 calc R U
H7B H 0.1273 0.5323 0.8253 0.095 Uiso 1 1 calc R U
H7C H 0.1979 0.6174 0.8318 0.095 Uiso 1 1 calc R U
C8 C 0.32605(19) 0.6515(3) 0.76838(13) 0.0272(8) Uani 1 1 d . .
C9 C 0.3624(2) 0.5536(3) 0.79131(14) 0.0368(9) Uani 1 1 d . .
H9 H 0.3693 0.4820 0.7717 0.044 Uiso 1 1 calc R U
C10 C 0.3885(2) 0.5570(4) 0.84151(16) 0.0513(11) Uani 1 1 d . .
H10 H 0.4132 0.4885 0.8560 0.062 Uiso 1 1 calc R U
C11 C 0.3791(3) 0.6589(4) 0.87068(17) 0.0598(13) Uani 1 1 d . .
H11 H 0.3974 0.6617 0.9053 0.072 Uiso 1 1 calc R U
C12 C 0.3431(3) 0.7566(4) 0.84939(16) 0.0551(12) Uani 1 1 d . .
H12 H 0.3363 0.8275 0.8695 0.066 Uiso 1 1 calc R U
C13 C 0.3164(2) 0.7533(3) 0.79877(15) 0.0397(10) Uani 1 1 d . .
H13 H 0.2911 0.8218 0.7847 0.048 Uiso 1 1 calc R U
C14 C 0.43656(19) 0.6611(3) 0.69610(13) 0.0281(8) Uani 1 1 d . .
C15 C 0.4604(2) 0.7647(3) 0.72213(14) 0.0348(9) Uani 1 1 d . .
H15 H 0.4268 0.8283 0.7282 0.042 Uiso 1 1 calc R U
C16 C 0.5317(2) 0.7767(3) 0.73923(16) 0.0454(10) Uani 1 1 d . .
H16 H 0.5470 0.8488 0.7566 0.054 Uiso 1 1 calc R U
C17 C 0.5816(2) 0.6853(4) 0.73146(17) 0.0526(11) Uani 1 1 d . .
H17 H 0.6310 0.6941 0.7432 0.063 Uiso 1 1 calc R U
C18 C 0.5586(2) 0.5807(3) 0.70632(16) 0.0454(10) Uani 1 1 d . .
H18 H 0.5925 0.5171 0.7007 0.054 Uiso 1 1 calc R U
C19 C 0.4871(2) 0.5683(3) 0.68933(14) 0.0346(9) Uani 1 1 d . .
H19 H 0.4717 0.4953 0.6727 0.042 Uiso 1 1 calc R U
C20 C 0.4952(2) 0.7438(3) 0.58128(18) 0.0580(13) Uani 1 1 d . .
H20A H 0.4773 0.8276 0.5797 0.087 Uiso 1 1 calc R U
H20B H 0.5292 0.7302 0.5537 0.087 Uiso 1 1 calc R U
H20C H 0.5204 0.7296 0.6146 0.087 Uiso 1 1 calc R U
C21 C 0.4544(2) 0.4778(3) 0.56401(16) 0.0488(11) Uani 1 1 d . .
H21A H 0.5056 0.4761 0.5762 0.073 Uiso 1 1 calc R U
H21B H 0.4510 0.4565 0.5274 0.073 Uiso 1 1 calc R U
H21C H 0.4264 0.4191 0.5836 0.073 Uiso 1 1 calc R U
C22 C 0.3723(3) 0.6771(4) 0.50905(16) 0.0608(13) Uani 1 1 d . .
H22A H 0.3308 0.6232 0.5014 0.091 Uiso 1 1 calc R U
H22B H 0.4082 0.6682 0.4824 0.091 Uiso 1 1 calc R U
H22C H 0.3553 0.7615 0.5099 0.091 Uiso 1 1 calc R U
C23 C 0.1592(2) 0.8129(3) 0.60536(15) 0.0392(10) Uani 1 1 d . .
H23 H 0.1648 0.8613 0.6355 0.047 Uiso 1 1 calc R U
C24 C 0.2067(2) 0.8097(3) 0.56508(16) 0.0440(10) Uani 1 1 d . .
H24 H 0.2502 0.8560 0.5628 0.053 Uiso 1 1 calc R U
C25 C 0.1796(3) 0.7270(3) 0.52873(16) 0.0507(12) Uani 1 1 d . .
H25 H 0.2016 0.7063 0.4975 0.061 Uiso 1 1 calc R U
C26 C 0.1150(3) 0.6800(3) 0.54596(17) 0.0532(12) Uani 1 1 d . .
H26 H 0.0847 0.6221 0.5284 0.064 Uiso 1 1 calc R U
C27 C 0.1018(2) 0.7325(3) 0.59395(16) 0.0449(10) Uani 1 1 d . .
H27 H 0.0614 0.7164 0.6147 0.054 Uiso 1 1 calc R U
C28 C 0.2088(2) 0.3708(3) 0.63874(17) 0.0423(10) Uani 1 1 d . .
H28 H 0.2027 0.3584 0.6744 0.051 Uiso 1 1 calc R U
C29 C 0.1528(2) 0.3893(3) 0.60175(17) 0.0423(10) Uani 1 1 d . .
H29 H 0.1021 0.3927 0.6079 0.051 Uiso 1 1 calc R U
C30 C 0.1845(3) 0.4018(3) 0.55389(16) 0.0459(11) Uani 1 1 d . .
H30 H 0.1591 0.4141 0.5218 0.055 Uiso 1 1 calc R U
C31 C 0.2601(3) 0.3930(3) 0.56183(16) 0.0447(11) Uani 1 1 d . .
H31 H 0.2952 0.3991 0.5360 0.054 Uiso 1 1 calc R U
C32 C 0.2754(2) 0.3738(3) 0.61438(16) 0.0407(10) Uani 1 1 d . .
H32 H 0.3225 0.3644 0.6305 0.049 Uiso 1 1 calc R U
C33 C 0.0995(2) 0.1102(3) 0.69603(16) 0.0440(10) Uani 1 1 d . .
H33A H 0.1060 0.1991 0.6997 0.053 Uiso 1 1 calc R U
H33B H 0.0866 0.0766 0.7298 0.053 Uiso 1 1 calc R U
C34 C 0.0404(2) 0.0836(3) 0.65689(17) 0.0492(11) Uani 1 1 d . .
H34A H 0.0356 -0.0054 0.6523 0.059 Uiso 1 1 calc R U
H34B H -0.0066 0.1154 0.6687 0.059 Uiso 1 1 calc R U
C35 C 0.0037(3) 0.1119(4) 0.5702(2) 0.0613(13) Uani 1 1 d . .
H35A H -0.0444 0.1440 0.5796 0.074 Uiso 1 1 calc R U
H35B H -0.0007 0.0229 0.5657 0.074 Uiso 1 1 calc R U
C36 C 0.0260(3) 0.1688(4) 0.5215(2) 0.0665(16) Uani 1 1 d . .
H36A H -0.0135 0.1600 0.4947 0.080 Uiso 1 1 calc R U
H36B H 0.0354 0.2565 0.5269 0.080 Uiso 1 1 calc R U
C37 C 0.1146(3) 0.1530(4) 0.45752(17) 0.0672(16) Uani 1 1 d . .
H37A H 0.1272 0.2404 0.4603 0.081 Uiso 1 1 calc R U
H37B H 0.0752 0.1435 0.4308 0.081 Uiso 1 1 calc R U
C38 C 0.1797(3) 0.0822(4) 0.44333(17) 0.0725(17) Uani 1 1 d . .
H38A H 0.1691 -0.0059 0.4454 0.087 Uiso 1 1 calc R U
H38B H 0.1922 0.1015 0.4076 0.087 Uiso 1 1 calc R U
C39 C 0.3043(4) 0.0549(4) 0.4645(2) 0.0799(19) Uani 1 1 d . .
H39A H 0.3174 0.0797 0.4295 0.096 Uiso 1 1 calc R U
H39B H 0.2979 -0.0344 0.4648 0.096 Uiso 1 1 calc R U
C40 C 0.3628(3) 0.0906(4) 0.5021(2) 0.0748(17) Uani 1 1 d . .
H40A H 0.4102 0.0580 0.4914 0.090 Uiso 1 1 calc R U
H40B H 0.3665 0.1803 0.5037 0.090 Uiso 1 1 calc R U
C41 C 0.3986(3) 0.0749(4) 0.5904(2) 0.0601(14) Uani 1 1 d . .
H41A H 0.3988 0.1639 0.5959 0.072 Uiso 1 1 calc R U
H41B H 0.4480 0.0500 0.5804 0.072 Uiso 1 1 calc R U
C42 C 0.3796(2) 0.0119(4) 0.63812(18) 0.0540(12) Uani 1 1 d . .
H42A H 0.3751 -0.0765 0.6318 0.065 Uiso 1 1 calc R U
H42B H 0.4183 0.0251 0.6651 0.065 Uiso 1 1 calc R U
C43 C 0.2867(2) -0.0021(3) 0.69784(15) 0.0441(10) Uani 1 1 d . .
H43A H 0.3260 -0.0062 0.7249 0.053 Uiso 1 1 calc R U
H43B H 0.2724 -0.0861 0.6883 0.053 Uiso 1 1 calc R U
C44 C 0.2230(2) 0.0637(3) 0.71741(15) 0.0447(10) Uani 1 1 d . .
H44A H 0.2082 0.0266 0.7500 0.054 Uiso 1 1 calc R U
H44B H 0.2360 0.1497 0.7241 0.054 Uiso 1 1 calc R U
C45 C 0.7853(5) 0.5171(8) 0.5973(3) 0.123(3) Uani 1 1 d . .
H45 H 0.7732 0.4523 0.5745 0.148 Uiso 1 1 calc R U
C46 C 0.7330(7) 0.5996(9) 0.6109(4) 0.154(4) Uani 1 1 d . .
H46 H 0.6852 0.5929 0.5957 0.185 Uiso 1 1 calc R U
C47 C 0.7472(8) 0.6904(11) 0.6453(5) 0.179(7) Uani 1 1 d . .
H47 H 0.7107 0.7435 0.6573 0.215 Uiso 1 1 calc R U
C48 C 0.8210(8) 0.6983(8) 0.6615(3) 0.157(5) Uani 1 1 d . .
H48 H 0.8339 0.7651 0.6830 0.188 Uiso 1 1 calc R U
C49 C 0.8757(5) 0.6224(7) 0.6501(2) 0.103(2) Uani 1 1 d . .
H49 H 0.9242 0.6322 0.6636 0.124 Uiso 1 1 calc R U
C50 C 0.8555(6) 0.5303(7) 0.6174(3) 0.112(2) Uani 1 1 d . .
C51 C 0.9098(5) 0.4470(8) 0.6022(3) 0.166(4) Uani 1 1 d . .
H51A H 0.9301 0.4745 0.5699 0.250 Uiso 1 1 calc R U
H51B H 0.8880 0.3664 0.5972 0.250 Uiso 1 1 calc R U
H51C H 0.9489 0.4426 0.6289 0.250 Uiso 1 1 calc R U
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'
Lu Lu -0.4720 5.8584 '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'
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
C1 Lu1 C23 84.49(11) . .
C1 Lu1 C24 107.10(12) . .
C1 Lu1 C25 134.99(11) . .
C1 Lu1 C26 124.83(13) . .
C1 Lu1 C27 94.29(12) . .
C1 Lu1 C28 81.98(12) . .
C1 Lu1 C29 102.70(12) . .
C1 Lu1 C30 131.81(11) . .
C1 Lu1 C31 125.53(12) . .
C1 Lu1 C32 95.01(12) . .
C4 Lu1 C1 78.87(12) . .
C4 Lu1 C23 104.02(11) . .
C4 Lu1 C24 88.07(12) . .
C4 Lu1 C25 104.88(14) . .
C4 Lu1 C26 134.95(14) . .
C4 Lu1 C27 134.48(11) . .
C4 Lu1 C28 103.60(12) . .
C4 Lu1 C29 130.00(11) . .
C4 Lu1 C30 117.28(13) . .
C4 Lu1 C31 87.18(12) . .
C4 Lu1 C32 78.95(11) . .
C23 Lu1 C26 50.51(12) . .
C23 Lu1 C27 30.63(12) . .
C23 Lu1 C30 127.81(13) . .
C23 Lu1 C31 149.77(13) . .
C23 Lu1 C32 176.81(13) . .
C24 Lu1 C23 30.70(11) . .
C24 Lu1 C25 30.78(12) . .
C24 Lu1 C26 50.44(13) . .
C24 Lu1 C27 50.68(13) . .
C24 Lu1 C30 117.91(13) . .
C24 Lu1 C31 124.91(13) . .
C24 Lu1 C32 151.71(13) . .
C25 Lu1 C23 50.74(12) . .
C25 Lu1 C26 30.38(13) . .
C25 Lu1 C27 50.67(13) . .
C25 Lu1 C30 87.19(13) . .
C25 Lu1 C31 99.46(13) . .
C25 Lu1 C32 129.95(12) . .
C26 Lu1 C27 30.69(12) . .
C26 Lu1 C31 102.00(13) . .
C27 Lu1 C31 129.65(14) . .
C28 Lu1 C23 146.12(13) . .
C28 Lu1 C24 166.60(14) . .
C28 Lu1 C25 136.89(14) . .
C28 Lu1 C26 116.33(14) . .
C28 Lu1 C27 120.09(13) . .
C28 Lu1 C30 50.87(13) . .
C28 Lu1 C31 50.59(12) . .
C28 Lu1 C32 30.79(12) . .
C29 Lu1 C23 125.97(13) . .
C29 Lu1 C24 135.61(14) . .
C29 Lu1 C25 107.38(14) . .
C29 Lu1 C26 85.52(13) . .
C29 Lu1 C27 95.49(13) . .
C29 Lu1 C28 31.00(12) . .
C29 Lu1 C30 30.94(12) . .
C29 Lu1 C31 50.75(13) . .
C29 Lu1 C32 51.05(13) . .
C30 Lu1 C26 77.43(12) . .
C30 Lu1 C27 100.84(13) . .
C30 Lu1 C31 30.41(12) . .
C30 Lu1 C32 50.62(13) . .
C32 Lu1 C26 128.05(12) . .
C32 Lu1 C27 146.50(13) . .
C32 Lu1 C31 30.52(12) . .
O1 K1 O2 59.24(8) . .
O1 K1 O5 116.38(8) . .
O1 K1 C24 82.69(8) . 1_545
O1 K1 C28 76.79(9) . .
O1 K1 C29 88.65(9) . .
O1 K1 C30 113.78(9) . .
O1 K1 C31 117.28(9) . .
O1 K1 C32 94.19(9) . .
O2 K1 O5 167.96(7) . .
O2 K1 C24 97.38(9) . 1_545
O2 K1 C28 79.19(9) . .
O2 K1 C29 65.88(9) . .
O2 K1 C30 83.38(10) . .
O2 K1 C31 106.21(9) . .
O2 K1 C32 103.86(9) . .
O3 K1 O1 115.49(9) . .
O3 K1 O2 60.39(9) . .
O3 K1 O5 117.72(10) . .
O3 K1 C24 84.36(9) . 1_545
O3 K1 C28 111.81(10) . .
O3 K1 C29 86.50(10) . .
O3 K1 C30 79.03(9) . .
O3 K1 C31 99.12(10) . .
O3 K1 C32 120.36(9) . .
O4 K1 O1 164.54(7) . .
O4 K1 O2 121.44(10) . .
O4 K1 O3 61.30(10) . .
O4 K1 O5 59.35(10) . .
O4 K1 O6 118.27(10) . .
O4 K1 C24 81.93(9) . 1_545
O4 K1 C28 118.66(9) . .
O4 K1 C29 105.82(10) . .
O4 K1 C30 81.07(9) . .
O4 K1 C31 77.94(9) . .
O4 K1 C32 100.25(10) . .
O5 K1 C24 70.63(9) . 1_545
O5 K1 C28 111.45(10) . .
O5 K1 C29 126.12(9) . .
O5 K1 C30 108.25(10) . .
O5 K1 C31 85.79(9) . .
O5 K1 C32 87.37(10) . .
O6 K1 O1 60.33(8) . .
O6 K1 O2 119.27(8) . .
O6 K1 O3 164.72(7) . .
O6 K1 O5 58.97(9) . .
O6 K1 C24 80.53(9) . 1_545
O6 K1 C28 82.22(10) . .
O6 K1 C29 107.55(10) . .
O6 K1 C30 116.24(9) . .
O6 K1 C31 95.54(10) . .
O6 K1 C32 74.92(9) . .
C28 K1 C24 157.89(10) . 1_545
C28 K1 C29 25.36(10) . .
C28 K1 C30 41.51(10) . .
C28 K1 C31 41.27(10) . .
C28 K1 C32 25.30(10) . .
C29 K1 C24 163.25(11) . 1_545
C29 K1 C30 25.34(10) . .
C29 K1 C31 41.24(10) . .
C29 K1 C32 41.48(10) . .
C30 K1 C24 160.44(10) . 1_545
C30 K1 C31 25.00(10) . .
C30 K1 C32 41.33(10) . .
C31 K1 C24 154.64(10) . 1_545
C32 K1 C24 153.19(11) . 1_545
C32 K1 C31 25.09(10) . .
C1 Si1 C5 110.78(16) . .
C1 Si1 C6 109.68(18) . .
C1 Si1 C7 118.53(18) . .
C5 Si1 C7 107.7(2) . .
C6 Si1 C5 105.2(2) . .
C6 Si1 C7 103.9(2) . .
C4 Si2 C20 117.95(18) . .
C4 Si2 C21 112.01(15) . .
C4 Si2 C22 109.13(18) . .
C20 Si2 C21 107.6(2) . .
C22 Si2 C20 104.2(2) . .
C22 Si2 C21 104.86(19) . .
C33 O1 K1 115.2(2) . .
C33 O1 C44 113.3(3) . .
C44 O1 K1 114.1(2) . .
C34 O2 K1 115.9(2) . .
C34 O2 C35 112.4(3) . .
C35 O2 K1 114.8(3) . .
C36 O3 K1 112.3(2) . .
C37 O3 K1 111.0(3) . .
C37 O3 C36 113.4(4) . .
C38 O4 K1 114.2(3) . .
C39 O4 K1 118.6(3) . .
C39 O4 C38 112.3(4) . .
C40 O5 K1 111.0(3) . .
C41 O5 K1 109.8(2) . .
C41 O5 C40 113.9(4) . .
C42 O6 K1 118.9(2) . .
C43 O6 K1 114.7(2) . .
C43 O6 C42 112.3(3) . .
Si1 C1 Lu1 127.27(18) . .
C2 C1 Lu1 107.4(2) . .
C2 C1 Si1 124.9(3) . .
C1 C2 C3 122.6(3) . .
C1 C2 C8 122.2(3) . .
C8 C2 C3 115.2(3) . .
C4 C3 C2 123.0(3) . .
C4 C3 C14 121.3(3) . .
C14 C3 C2 115.6(3) . .
Si2 C4 Lu1 126.71(18) . .
C3 C4 Lu1 107.6(2) . .
C3 C4 Si2 125.1(3) . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 C2 120.2(3) . .
C13 C8 C2 122.9(3) . .
C13 C8 C9 116.8(3) . .
C8 C9 H9 119.0 . .
C10 C9 C8 122.0(4) . .
C10 C9 H9 119.0 . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.2(4) . .
C11 C10 H10 119.9 . .
C10 C11 H11 120.4 . .
C12 C11 C10 119.2(4) . .
C12 C11 H11 120.4 . .
C11 C12 H12 119.6 . .
C11 C12 C13 120.7(4) . .
C13 C12 H12 119.6 . .
C8 C13 C12 120.9(4) . .
C8 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C15 C14 C3 122.2(3) . .
C15 C14 C19 117.7(3) . .
C19 C14 C3 120.0(3) . .
C14 C15 H15 119.5 . .
C16 C15 C14 121.0(3) . .
C16 C15 H15 119.5 . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.7(4) . .
C17 C16 H16 119.6 . .
C16 C17 H17 120.5 . .
C16 C17 C18 119.1(4) . .
C18 C17 H17 120.5 . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.3(3) . .
C19 C18 H18 119.9 . .
C14 C19 H19 119.5 . .
C18 C19 C14 121.1(3) . .
C18 C19 H19 119.5 . .
Si2 C20 H20A 109.5 . .
Si2 C20 H20B 109.5 . .
Si2 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si2 C21 H21A 109.5 . .
Si2 C21 H21B 109.5 . .
Si2 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si2 C22 H22A 109.5 . .
Si2 C22 H22B 109.5 . .
Si2 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Lu1 C23 K1 140.05(15) . 1_565
Lu1 C23 H23 116.4 . .
K1 C23 H23 66.4 1_565 .
C24 C23 Lu1 74.09(19) . .
C24 C23 K1 74.2(2) . 1_565
C24 C23 H23 125.9 . .
C24 C23 C27 108.2(4) . .
C27 C23 Lu1 75.7(2) . .
C27 C23 K1 137.9(2) . 1_565
C27 C23 H23 125.9 . .
Lu1 C24 K1 147.15(16) . 1_565
Lu1 C24 H24 116.1 . .
K1 C24 H24 59.5 1_565 .
C23 C24 Lu1 75.21(19) . .
C23 C24 K1 82.8(2) . 1_565
C23 C24 H24 125.9 . .
C23 C24 C25 108.1(4) . .
C25 C24 Lu1 74.8(2) . .
C25 C24 K1 136.2(3) . 1_565
C25 C24 H24 125.9 . .
Lu1 C25 H25 115.8 . .
C24 C25 Lu1 74.4(2) . .
C24 C25 H25 125.9 . .
C26 C25 Lu1 76.1(2) . .
C26 C25 C24 108.2(4) . .
C26 C25 H25 125.9 . .
Lu1 C26 H26 117.7 . .
C25 C26 Lu1 73.6(2) . .
C25 C26 H26 125.9 . .
C25 C26 C27 108.3(4) . .
C27 C26 Lu1 74.8(2) . .
C27 C26 H26 125.9 . .
Lu1 C27 H27 117.5 . .
C23 C27 Lu1 73.6(2) . .
C23 C27 C26 107.1(4) . .
C23 C27 H27 126.4 . .
C26 C27 Lu1 74.5(2) . .
C26 C27 H27 126.4 . .
Lu1 C28 K1 133.96(16) . .
Lu1 C28 H28 116.0 . .
K1 C28 H28 109.9 . .
C29 C28 Lu1 74.09(19) . .
C29 C28 K1 77.8(2) . .
C29 C28 H28 125.8 . .
C29 C28 C32 108.4(4) . .
C32 C28 Lu1 76.14(19) . .
C32 C28 K1 79.2(2) . .
C32 C28 H28 125.8 . .
Lu1 C29 K1 133.85(16) . .
Lu1 C29 H29 114.8 . .
K1 C29 H29 111.3 . .
C28 C29 Lu1 74.9(2) . .
C28 C29 K1 76.8(2) . .
C28 C29 H29 126.0 . .
C28 C29 C30 107.9(4) . .
C30 C29 Lu1 76.5(2) . .
C30 C29 K1 78.5(2) . .
C30 C29 H29 126.0 . .
Lu1 C30 K1 130.30(15) . .
Lu1 C30 H30 117.7 . .
K1 C30 H30 111.8 . .
C29 C30 Lu1 72.6(2) . .
C29 C30 K1 76.1(2) . .
C29 C30 H30 126.1 . .
C31 C30 Lu1 75.6(2) . .
C31 C30 K1 78.5(2) . .
C31 C30 C29 107.8(4) . .
C31 C30 H30 126.1 . .
Lu1 C31 K1 128.40(15) . .
Lu1 C31 H31 118.1 . .
K1 C31 H31 113.5 . .
C30 C31 Lu1 74.0(2) . .
C30 C31 K1 76.5(2) . .
C30 C31 H31 125.9 . .
C30 C31 C32 108.3(4) . .
C32 C31 Lu1 74.0(2) . .
C32 C31 K1 76.5(2) . .
C32 C31 H31 125.9 . .
Lu1 C32 K1 130.19(16) . .
Lu1 C32 H32 117.3 . .
K1 C32 H32 112.4 . .
C28 C32 Lu1 73.07(19) . .
C28 C32 K1 75.5(2) . .
C28 C32 C31 107.5(4) . .
C28 C32 H32 126.2 . .
C31 C32 Lu1 75.51(19) . .
C31 C32 K1 78.4(2) . .
C31 C32 H32 126.2 . .
O1 C33 H33A 110.0 . .
O1 C33 H33B 110.0 . .
O1 C33 C34 108.4(3) . .
H33A C33 H33B 108.4 . .
C34 C33 H33A 110.0 . .
C34 C33 H33B 110.0 . .
O2 C34 C33 109.8(3) . .
O2 C34 H34A 109.7 . .
O2 C34 H34B 109.7 . .
C33 C34 H34A 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O2 C35 H35A 109.8 . .
O2 C35 H35B 109.8 . .
O2 C35 C36 109.2(4) . .
H35A C35 H35B 108.3 . .
C36 C35 H35A 109.8 . .
C36 C35 H35B 109.8 . .
O3 C36 C35 108.8(3) . .
O3 C36 H36A 109.9 . .
O3 C36 H36B 109.9 . .
C35 C36 H36A 109.9 . .
C35 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
O3 C37 H37A 109.9 . .
O3 C37 H37B 109.9 . .
O3 C37 C38 108.7(4) . .
H37A C37 H37B 108.3 . .
C38 C37 H37A 109.9 . .
C38 C37 H37B 109.9 . .
O4 C38 C37 108.9(3) . .
O4 C38 H38A 109.9 . .
O4 C38 H38B 109.9 . .
C37 C38 H38A 109.9 . .
C37 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
O4 C39 H39A 109.9 . .
O4 C39 H39B 109.9 . .
O4 C39 C40 108.7(4) . .
H39A C39 H39B 108.3 . .
C40 C39 H39A 109.9 . .
C40 C39 H39B 109.9 . .
O5 C40 C39 109.2(4) . .
O5 C40 H40A 109.8 . .
O5 C40 H40B 109.8 . .
C39 C40 H40A 109.8 . .
C39 C40 H40B 109.8 . .
H40A C40 H40B 108.3 . .
O5 C41 H41A 110.0 . .
O5 C41 H41B 110.0 . .
O5 C41 C42 108.6(4) . .
H41A C41 H41B 108.3 . .
C42 C41 H41A 110.0 . .
C42 C41 H41B 110.0 . .
O6 C42 C41 108.4(3) . .
O6 C42 H42A 110.0 . .
O6 C42 H42B 110.0 . .
C41 C42 H42A 110.0 . .
C41 C42 H42B 110.0 . .
H42A C42 H42B 108.4 . .
O6 C43 H43A 109.8 . .
O6 C43 H43B 109.8 . .
O6 C43 C44 109.3(3) . .
H43A C43 H43B 108.3 . .
C44 C43 H43A 109.8 . .
C44 C43 H43B 109.8 . .
O1 C44 C43 108.6(3) . .
O1 C44 H44A 110.0 . .
O1 C44 H44B 110.0 . .
C43 C44 H44A 110.0 . .
C43 C44 H44B 110.0 . .
H44A C44 H44B 108.3 . .
C46 C45 H45 120.6 . .
C46 C45 C50 118.8(10) . .
C50 C45 H45 120.6 . .
C45 C46 H46 118.8 . .
C47 C46 C45 122.4(13) . .
C47 C46 H46 118.8 . .
C46 C47 H47 123.2 . .
C46 C47 C48 113.5(11) . .
C48 C47 H47 123.2 . .
C47 C48 H48 116.1 . .
C49 C48 C47 127.9(12) . .
C49 C48 H48 116.1 . .
C48 C49 H49 122.9 . .
C48 C49 C50 114.3(9) . .
C50 C49 H49 122.9 . .
C45 C50 C51 118.7(9) . .
C49 C50 C45 122.8(9) . .
C49 C50 C51 118.5(10) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 C1 2.369(3) .
Lu1 C4 2.350(4) .
Lu1 C23 2.632(3) .
Lu1 C24 2.618(3) .
Lu1 C25 2.624(4) .
Lu1 C26 2.655(4) .
Lu1 C27 2.659(4) .
Lu1 C28 2.614(3) .
Lu1 C29 2.603(3) .
Lu1 C30 2.652(3) .
Lu1 C31 2.672(3) .
Lu1 C32 2.652(3) .
K1 O1 2.801(2) .
K1 O2 2.839(3) .
K1 O3 2.791(3) .
K1 O4 2.774(3) .
K1 O5 2.874(3) .
K1 O6 2.790(3) .
K1 C24 3.419(4) 1_545
K1 C28 3.169(3) .
K1 C29 3.182(3) .
K1 C30 3.212(3) .
K1 C31 3.238(4) .
K1 C32 3.215(3) .
Si1 C1 1.845(4) .
Si1 C5 1.876(4) .
Si1 C6 1.873(4) .
Si1 C7 1.880(4) .
Si2 C4 1.850(3) .
Si2 C20 1.883(4) .
Si2 C21 1.896(3) .
Si2 C22 1.879(4) .
O1 C33 1.409(4) .
O1 C44 1.425(5) .
O2 C34 1.412(5) .
O2 C35 1.416(5) .
O3 C36 1.432(5) .
O3 C37 1.413(5) .
O4 C38 1.421(6) .
O4 C39 1.407(6) .
O5 C40 1.421(5) .
O5 C41 1.409(6) .
O6 C42 1.425(4) .
O6 C43 1.412(4) .
C1 C2 1.356(5) .
C2 C3 1.526(4) .
C2 C8 1.505(5) .
C3 C4 1.360(5) .
C3 C14 1.512(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.389(5) .
C8 C13 1.387(5) .
C9 H9 0.9500 .
C9 C10 1.375(5) .
C10 H10 0.9500 .
C10 C11 1.369(6) .
C11 H11 0.9500 .
C11 C12 1.368(6) .
C12 H12 0.9500 .
C12 C13 1.388(5) .
C13 H13 0.9500 .
C14 C15 1.388(5) .
C14 C19 1.394(5) .
C15 H15 0.9500 .
C15 C16 1.371(5) .
C16 H16 0.9500 .
C16 C17 1.379(5) .
C17 H17 0.9500 .
C17 C18 1.381(5) .
C18 H18 0.9500 .
C18 C19 1.375(5) .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 K1 3.525(3) 1_565
C23 H23 0.9500 .
C23 C24 1.390(5) .
C23 C27 1.398(5) .
C24 K1 3.419(3) 1_565
C24 H24 0.9500 .
C24 C25 1.391(6) .
C25 H25 0.9500 .
C25 C26 1.383(6) .
C26 H26 0.9500 .
C26 C27 1.406(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C28 C29 1.394(6) .
C28 C32 1.399(5) .
C29 H29 0.9500 .
C29 C30 1.403(6) .
C30 H30 0.9500 .
C30 C31 1.396(6) .
C31 H31 0.9500 .
C31 C32 1.402(5) .
C32 H32 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.487(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.486(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.484(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.477(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.476(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.480(5) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45 0.9500 .
C45 C46 1.376(11) .
C45 C50 1.379(10) .
C46 H46 0.9500 .
C46 C47 1.361(15) .
C47 H47 0.9500 .
C47 C48 1.403(14) .
C48 H48 0.9500 .
C48 C49 1.347(11) .
C49 H49 0.9500 .
C49 C50 1.364(9) .
C50 C51 1.422(9) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
