#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/09/4080968.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_4080968
loop_
_publ_author_name
'Li, Tingting'
'Nishiura, Masayoshi'
'Cheng, Jianhua'
'Zhang, Wenxiong'
'Li, Yang'
'Hou, Zhaomin'
_publ_section_title
;
 Hydrogenolysis and Protonation of Polymetallic Lutetium Methylidene and
 Methyl Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4142
_journal_paper_doi               10.1021/om4002999
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '2(C37 H44 B Lu Si), 0.5(C6 H6)'
_chemical_formula_sum            'C38.5 H45.5 B Lu Si'
_chemical_formula_weight         722.12
_chemical_name_common            Cp'LuCH3(BPh4)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.885(14)
_cell_angle_beta                 106.214(14)
_cell_angle_gamma                97.900(16)
_cell_formula_units_Z            4
_cell_length_a                   13.754(12)
_cell_length_b                   15.228(13)
_cell_length_c                   18.018(15)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3319(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17957
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.5419
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11471
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                9434
_reflns_number_total             11471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4002999_si_001.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.50 H45.50 B Lu Si'
_cod_database_code               4080968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Lu1 Lu 0.160297(13) 0.250052(13) 0.395025(10) 0.03725(6) Uani 1 1 d .
Lu2 Lu 0.622137(13) 0.273030(13) 0.925274(10) 0.03684(6) Uani 1 1 d .
Si1 Si 0.27617(12) 0.46326(10) 0.62919(9) 0.0620(4) Uani 1 1 d .
Si2 Si 0.77002(10) 0.06001(9) 0.94177(8) 0.0477(3) Uani 1 1 d .
B1 B 0.1906(4) 0.3851(4) 0.2590(3) 0.0387(11) Uani 1 1 d .
B2 B 0.3463(4) 0.1263(4) 0.8015(3) 0.0388(11) Uani 1 1 d .
C1 C 0.2196(4) 0.1190(3) 0.3400(3) 0.0568(13) Uani 1 1 d .
H1A H 0.2330 0.1199 0.2896 0.085 Uiso 1 1 calc R
H1B H 0.1667 0.0604 0.3256 0.085 Uiso 1 1 calc R
H1C H 0.2845 0.1207 0.3812 0.085 Uiso 1 1 calc R
C2 C 0.2069(3) 0.3386(3) 0.5532(2) 0.0416(10) Uani 1 1 d .
C3 C 0.2434(3) 0.2541(3) 0.5440(2) 0.0417(10) Uani 1 1 d .
C4 C 0.1558(4) 0.1745(3) 0.5036(3) 0.0520(12) Uani 1 1 d .
C5 C 0.0651(4) 0.2080(4) 0.4889(3) 0.0565(13) Uani 1 1 d .
C6 C 0.0950(3) 0.3076(4) 0.5191(3) 0.0494(12) Uani 1 1 d .
C7 C 0.3535(4) 0.2470(4) 0.5776(3) 0.0602(13) Uani 1 1 d .
H7A H 0.4010 0.3113 0.6036 0.090 Uiso 1 1 calc R
H7B H 0.3727 0.2071 0.5318 0.090 Uiso 1 1 calc R
H7C H 0.3588 0.2181 0.6194 0.090 Uiso 1 1 calc R
C8 C 0.1581(5) 0.0723(4) 0.4893(3) 0.087(2) Uani 1 1 d .
H8A H 0.2308 0.0675 0.5040 0.130 Uiso 1 1 calc R
H8B H 0.1198 0.0319 0.4303 0.130 Uiso 1 1 calc R
H8C H 0.1252 0.0508 0.5242 0.130 Uiso 1 1 calc R
C9 C -0.0441(4) 0.1451(5) 0.4573(4) 0.097(2) Uani 1 1 d .
H9A H -0.0417 0.0777 0.4401 0.146 Uiso 1 1 calc R
H9B H -0.0876 0.1559 0.4094 0.146 Uiso 1 1 calc R
H9C H -0.0741 0.1608 0.5019 0.146 Uiso 1 1 calc R
C10 C 0.0199(4) 0.3713(5) 0.5256(3) 0.0813(19) Uani 1 1 d .
H10A H 0.0589 0.4386 0.5484 0.122 Uiso 1 1 calc R
H10B H -0.0168 0.3608 0.5627 0.122 Uiso 1 1 calc R
H10C H -0.0311 0.3557 0.4700 0.122 Uiso 1 1 calc R
C11 C 0.2282(7) 0.4826(6) 0.7192(4) 0.129(3) Uani 1 1 d .
H11A H 0.1517 0.4695 0.6987 0.194 Uiso 1 1 calc R
H11B H 0.2581 0.5491 0.7590 0.194 Uiso 1 1 calc R
H11C H 0.2497 0.4392 0.7470 0.194 Uiso 1 1 calc R
C12 C 0.4206(5) 0.4885(5) 0.6745(4) 0.098(2) Uani 1 1 d .
H12A H 0.4502 0.4785 0.6298 0.147 Uiso 1 1 calc R
H12B H 0.4391 0.4452 0.7032 0.147 Uiso 1 1 calc R
H12C H 0.4488 0.5550 0.7145 0.147 Uiso 1 1 calc R
C13 C 0.2490(6) 0.5556(4) 0.5847(5) 0.114(3) Uani 1 1 d .
H13A H 0.2738 0.5458 0.5374 0.171 Uiso 1 1 calc R
H13B H 0.2853 0.6196 0.6277 0.171 Uiso 1 1 calc R
H13C H 0.1735 0.5501 0.5656 0.171 Uiso 1 1 calc R
C14 C 0.0777(3) 0.2137(3) 0.2233(3) 0.0438(10) Uani 1 1 d .
H14 H 0.1161 0.1919 0.1877 0.053 Uiso 1 1 calc R
C15 C 0.0088(4) 0.1464(4) 0.2314(3) 0.0523(12) Uani 1 1 d .
H15 H 0.0021 0.0801 0.2030 0.063 Uiso 1 1 calc R
C16 C -0.0514(4) 0.1748(4) 0.2812(3) 0.0559(13) Uani 1 1 d .
H16 H -0.0996 0.1287 0.2869 0.067 Uiso 1 1 calc R
C17 C -0.0392(3) 0.2716(4) 0.3219(3) 0.0523(12) Uani 1 1 d .
H17 H -0.0809 0.2923 0.3550 0.063 Uiso 1 1 calc R
C18 C 0.0342(3) 0.3405(3) 0.3152(3) 0.0418(10) Uani 1 1 d .
H18 H 0.0428 0.4067 0.3455 0.050 Uiso 1 1 calc R
C19 C 0.0947(3) 0.3129(3) 0.2646(2) 0.0379(9) Uani 1 1 d .
C20 C 0.3163(3) 0.3853(3) 0.3990(3) 0.0468(11) Uani 1 1 d .
H20 H 0.2751 0.4202 0.4257 0.056 Uiso 1 1 calc R
C21 C 0.2913(3) 0.3580(3) 0.3119(2) 0.0369(9) Uani 1 1 d .
C22 C 0.3517(3) 0.3031(3) 0.2782(3) 0.0483(11) Uani 1 1 d .
H22 H 0.3360 0.2805 0.2194 0.058 Uiso 1 1 calc R
C23 C 0.4340(4) 0.2795(4) 0.3256(3) 0.0603(13) Uani 1 1 d .
H23 H 0.4736 0.2420 0.2993 0.072 Uiso 1 1 calc R
C24 C 0.4582(4) 0.3099(4) 0.4099(4) 0.0661(15) Uani 1 1 d .
H24 H 0.5154 0.2948 0.4428 0.079 Uiso 1 1 calc R
C25 C 0.3996(4) 0.3622(4) 0.4467(3) 0.0620(14) Uani 1 1 d .
H25 H 0.4159 0.3832 0.5055 0.074 Uiso 1 1 calc R
C26 C 0.1916(3) 0.4969(3) 0.3010(2) 0.0412(10) Uani 1 1 d .
C27 C 0.2804(4) 0.5689(4) 0.3563(3) 0.0625(13) Uani 1 1 d .
H27 H 0.3443 0.5517 0.3735 0.075 Uiso 1 1 calc R
C28 C 0.2798(5) 0.6642(4) 0.3872(4) 0.0801(18) Uani 1 1 d .
H28 H 0.3423 0.7107 0.4254 0.096 Uiso 1 1 calc R
C29 C 0.1898(5) 0.6920(4) 0.3632(4) 0.0764(17) Uani 1 1 d .
H29 H 0.1889 0.7576 0.3845 0.092 Uiso 1 1 calc R
C30 C 0.1003(5) 0.6233(4) 0.3075(3) 0.0644(14) Uani 1 1 d .
H30 H 0.0370 0.6413 0.2895 0.077 Uiso 1 1 calc R
C31 C 0.1025(4) 0.5290(3) 0.2780(3) 0.0521(12) Uani 1 1 d .
H31 H 0.0396 0.4830 0.2398 0.063 Uiso 1 1 calc R
C32 C 0.1813(3) 0.3631(3) 0.1626(3) 0.0404(10) Uani 1 1 d .
C33 C 0.2666(3) 0.3969(3) 0.1428(3) 0.0456(11) Uani 1 1 d .
H33 H 0.3319 0.4293 0.1866 0.055 Uiso 1 1 calc R
C34 C 0.2598(4) 0.3851(4) 0.0621(3) 0.0576(13) Uani 1 1 d .
H34 H 0.3195 0.4098 0.0514 0.069 Uiso 1 1 calc R
C35 C 0.1670(4) 0.3378(3) -0.0029(3) 0.0560(13) Uani 1 1 d .
H35 H 0.1621 0.3278 -0.0588 0.067 Uiso 1 1 calc R
C36 C 0.0813(4) 0.3054(4) 0.0152(3) 0.0595(13) Uani 1 1 d .
H36 H 0.0159 0.2739 -0.0287 0.071 Uiso 1 1 calc R
C37 C 0.0894(4) 0.3181(3) 0.0955(3) 0.0499(11) Uani 1 1 d .
H37 H 0.0287 0.2947 0.1057 0.060 Uiso 1 1 calc R
C38 C 0.6023(4) 0.3982(4) 1.0288(3) 0.0649(14) Uani 1 1 d .
H38A H 0.5383 0.4164 1.0058 0.097 Uiso 1 1 calc R
H38B H 0.6627 0.4531 1.0501 0.097 Uiso 1 1 calc R
H38C H 0.5975 0.3782 1.0744 0.097 Uiso 1 1 calc R
C39 C 0.7687(3) 0.1863(3) 0.9537(2) 0.0377(9) Uani 1 1 d .
C40 C 0.7810(3) 0.2206(3) 0.8909(2) 0.0404(10) Uani 1 1 d .
C41 C 0.8118(3) 0.3211(3) 0.9256(3) 0.0434(10) Uani 1 1 d .
C42 C 0.8190(3) 0.3513(3) 1.0102(3) 0.0444(10) Uani 1 1 d .
C43 C 0.7934(3) 0.2690(3) 1.0274(2) 0.0389(10) Uani 1 1 d .
C44 C 0.7788(4) 0.1603(4) 0.8047(3) 0.0616(14) Uani 1 1 d .
H44A H 0.7545 0.0922 0.7938 0.092 Uiso 1 1 calc R
H44B H 0.8494 0.1728 0.8021 0.092 Uiso 1 1 calc R
H44C H 0.7312 0.1769 0.7626 0.092 Uiso 1 1 calc R
C45 C 0.8490(4) 0.3861(4) 0.8863(3) 0.0631(14) Uani 1 1 d .
H45A H 0.8655 0.4530 0.9247 0.095 Uiso 1 1 calc R
H45B H 0.7939 0.3758 0.8340 0.095 Uiso 1 1 calc R
H45C H 0.9117 0.3718 0.8747 0.095 Uiso 1 1 calc R
C46 C 0.8598(4) 0.4520(3) 1.0729(3) 0.0640(14) Uani 1 1 d .
H46A H 0.8714 0.4957 1.0447 0.096 Uiso 1 1 calc R
H46B H 0.9259 0.4577 1.1150 0.096 Uiso 1 1 calc R
H46C H 0.8087 0.4687 1.1002 0.096 Uiso 1 1 calc R
C47 C 0.8015(4) 0.2750(3) 1.1143(2) 0.0492(11) Uani 1 1 d .
H47A H 0.7805 0.2103 1.1133 0.074 Uiso 1 1 calc R
H47B H 0.7554 0.3133 1.1338 0.074 Uiso 1 1 calc R
H47C H 0.8739 0.3053 1.1522 0.074 Uiso 1 1 calc R
C48 C 0.8942(4) 0.0391(4) 0.9257(4) 0.0765(17) Uani 1 1 d .
H48A H 0.8971 -0.0268 0.9195 0.115 Uiso 1 1 calc R
H48B H 0.9538 0.0841 0.9741 0.115 Uiso 1 1 calc R
H48C H 0.8972 0.0490 0.8752 0.115 Uiso 1 1 calc R
C49 C 0.7707(5) 0.0318(4) 1.0347(3) 0.0809(18) Uani 1 1 d .
H49A H 0.7712 -0.0357 1.0227 0.121 Uiso 1 1 calc R
H49B H 0.7080 0.0433 1.0479 0.121 Uiso 1 1 calc R
H49C H 0.8332 0.0728 1.0824 0.121 Uiso 1 1 calc R
C50 C 0.6608(4) -0.0312(4) 0.8514(3) 0.0690(14) Uani 1 1 d .
H50A H 0.6664 -0.0954 0.8493 0.104 Uiso 1 1 calc R
H50B H 0.6642 -0.0250 0.7997 0.104 Uiso 1 1 calc R
H50C H 0.5941 -0.0215 0.8576 0.104 Uiso 1 1 calc R
C51 C 0.4300(3) 0.2074(3) 0.7939(2) 0.0365(9) Uani 1 1 d .
C52 C 0.4355(3) 0.3043(3) 0.8343(3) 0.0475(11) Uani 1 1 d .
H52 H 0.3841 0.3200 0.8588 0.057 Uiso 1 1 calc R
C53 C 0.5113(4) 0.3785(3) 0.8407(3) 0.0542(12) Uani 1 1 d .
H53 H 0.5115 0.4431 0.8691 0.065 Uiso 1 1 calc R
C54 C 0.5874(4) 0.3584(4) 0.8053(3) 0.0551(13) Uani 1 1 d .
H54 H 0.6406 0.4090 0.8099 0.066 Uiso 1 1 calc R
C55 C 0.5848(3) 0.2638(4) 0.7631(3) 0.0501(12) Uani 1 1 d .
H55 H 0.6352 0.2491 0.7373 0.060 Uiso 1 1 calc R
C56 C 0.5079(3) 0.1900(3) 0.7586(2) 0.0416(10) Uani 1 1 d .
H56 H 0.5084 0.1256 0.7306 0.050 Uiso 1 1 calc R
C57 C 0.3975(3) 0.1481(3) 0.9010(3) 0.0406(10) Uani 1 1 d .
C58 C 0.4930(3) 0.1264(4) 0.9306(3) 0.0485(11) Uani 1 1 d .
H58 H 0.5247 0.0971 0.8916 0.058 Uiso 1 1 calc R
C59 C 0.5431(4) 0.1460(4) 1.0146(3) 0.0639(15) Uani 1 1 d .
H59 H 0.6060 0.1271 1.0319 0.077 Uiso 1 1 calc R
C60 C 0.5022(4) 0.1924(5) 1.0724(3) 0.0745(17) Uani 1 1 d .
H60 H 0.5373 0.2075 1.1302 0.089 Uiso 1 1 calc R
C61 C 0.4100(4) 0.2169(4) 1.0463(3) 0.0684(15) Uani 1 1 d .
H61 H 0.3807 0.2487 1.0862 0.082 Uiso 1 1 calc R
C62 C 0.3591(4) 0.1958(4) 0.9622(3) 0.0548(12) Uani 1 1 d .
H62 H 0.2959 0.2144 0.9458 0.066 Uiso 1 1 calc R
C63 C 0.3401(3) 0.0175(3) 0.7437(3) 0.0400(10) Uani 1 1 d .
C64 C 0.3396(4) -0.0582(3) 0.7707(3) 0.0535(12) Uani 1 1 d .
H64 H 0.3492 -0.0455 0.8278 0.064 Uiso 1 1 calc R
C65 C 0.3258(4) -0.1513(4) 0.7175(4) 0.0666(15) Uani 1 1 d .
H65 H 0.3252 -0.2011 0.7384 0.080 Uiso 1 1 calc R
C66 C 0.3129(4) -0.1721(4) 0.6357(4) 0.0716(16) Uani 1 1 d .
H66 H 0.3036 -0.2361 0.5991 0.086 Uiso 1 1 calc R
C67 C 0.3136(4) -0.0998(4) 0.6068(3) 0.0654(14) Uani 1 1 d .
H67 H 0.3051 -0.1133 0.5497 0.078 Uiso 1 1 calc R
C68 C 0.3264(3) -0.0076(4) 0.6595(3) 0.0507(11) Uani 1 1 d .
H68 H 0.3258 0.0413 0.6374 0.061 Uiso 1 1 calc R
C69 C 0.2295(3) 0.1426(3) 0.7749(3) 0.0403(10) Uani 1 1 d .
C70 C 0.1505(3) 0.1006(3) 0.7971(3) 0.0499(11) Uani 1 1 d .
H70 H 0.1674 0.0644 0.8309 0.060 Uiso 1 1 calc R
C71 C 0.0502(4) 0.1098(4) 0.7723(3) 0.0610(13) Uani 1 1 d .
H71 H -0.0001 0.0818 0.7904 0.073 Uiso 1 1 calc R
C72 C 0.0218(4) 0.1587(4) 0.7215(3) 0.0642(14) Uani 1 1 d .
H72 H -0.0480 0.1644 0.7034 0.077 Uiso 1 1 calc R
C73 C 0.0969(4) 0.1997(4) 0.6972(3) 0.0624(14) Uani 1 1 d .
H73 H 0.0788 0.2343 0.6622 0.075 Uiso 1 1 calc R
C74 C 0.1975(3) 0.1910(4) 0.7232(3) 0.0543(12) Uani 1 1 d .
H74 H 0.2473 0.2194 0.7048 0.065 Uiso 1 1 calc R
C75 C 0.4346(7) 0.9135(5) 0.4459(5) 0.109(2) Uani 1 1 d D
H75 H 0.3886 0.8536 0.4072 0.131 Uiso 1 1 calc R
C76 C 0.4293(5) 0.9961(6) 0.4267(4) 0.099(2) Uani 1 1 d D
H76 H 0.3806 0.9937 0.3765 0.119 Uiso 1 1 calc R
C77 C 0.5011(6) 1.0825(5) 0.4867(5) 0.105(2) Uani 1 1 d D
H77 H 0.5009 1.1396 0.4760 0.126 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'
B B 0.0013 0.0007 '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'
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
C1 Lu1 C2 122.55(15) .
C1 Lu1 C6 133.64(16) .
C2 Lu1 C6 32.33(14) .
C1 Lu1 C4 81.73(17) .
C2 Lu1 C4 52.89(15) .
C6 Lu1 C4 52.01(16) .
C1 Lu1 C3 90.85(16) .
C2 Lu1 C3 32.02(13) .
C6 Lu1 C3 52.51(14) .
C4 Lu1 C3 31.72(14) .
C1 Lu1 C5 105.82(18) .
C2 Lu1 C5 52.92(15) .
C6 Lu1 C5 31.23(16) .
C4 Lu1 C5 31.47(15) .
C3 Lu1 C5 52.38(15) .
C1 Lu1 C20 97.23(18) .
C2 Lu1 C20 88.97(14) .
C6 Lu1 C20 113.45(16) .
C4 Lu1 C20 129.22(14) .
C3 Lu1 C20 98.07(14) .
C5 Lu1 C20 141.75(15) .
C1 Lu1 C18 129.63(16) .
C2 Lu1 C18 107.82(14) .
C6 Lu1 C18 89.49(14) .
C4 Lu1 C18 135.38(15) .
C3 Lu1 C18 139.25(13) .
C5 Lu1 C18 103.91(15) .
C20 Lu1 C18 82.96(15) .
C1 Lu1 C19 104.46(16) .
C2 Lu1 C19 130.19(14) .
C6 Lu1 C19 118.56(14) .
C4 Lu1 C19 161.21(14) .
C3 Lu1 C19 160.39(14) .
C5 Lu1 C19 131.33(14) .
C20 Lu1 C19 68.31(13) .
C18 Lu1 C19 29.45(12) .
C1 Lu1 C17 123.85(17) .
C2 Lu1 C17 105.24(14) .
C6 Lu1 C17 76.43(14) .
C4 Lu1 C17 109.66(15) .
C3 Lu1 C17 127.95(13) .
C5 Lu1 C17 79.42(15) .
C20 Lu1 C17 112.32(15) .
C18 Lu1 C17 29.43(13) .
C19 Lu1 C17 52.05(12) .
C1 Lu1 C14 79.19(15) .
C2 Lu1 C14 158.10(13) .
C6 Lu1 C14 134.67(14) .
C4 Lu1 C14 142.49(14) .
C3 Lu1 C14 169.85(13) .
C5 Lu1 C14 128.39(14) .
C20 Lu1 C14 85.26(13) .
C18 Lu1 C14 50.52(13) .
C19 Lu1 C14 29.00(12) .
C17 Lu1 C14 58.25(13) .
C1 Lu1 C15 75.30(16) .
C2 Lu1 C15 150.73(14) .
C6 Lu1 C15 118.41(15) .
C4 Lu1 C15 115.48(15) .
C3 Lu1 C15 146.97(14) .
C5 Lu1 C15 102.14(16) .
C20 Lu1 C15 113.14(14) .
C18 Lu1 C15 59.22(15) .
C19 Lu1 C15 51.33(14) .
C17 Lu1 C15 49.67(15) .
C14 Lu1 C15 27.92(12) .
C38 Lu2 C43 91.29(17) .
C38 Lu2 C39 122.74(16) .
C43 Lu2 C39 31.91(13) .
C38 Lu2 C40 134.66(17) .
C43 Lu2 C40 52.28(14) .
C39 Lu2 C40 32.15(12) .
C38 Lu2 C42 82.62(17) .
C43 Lu2 C42 31.64(13) .
C39 Lu2 C42 52.87(15) .
C40 Lu2 C42 52.09(15) .
C38 Lu2 C41 107.07(17) .
C43 Lu2 C41 52.20(13) .
C39 Lu2 C41 52.80(14) .
C40 Lu2 C41 31.29(14) .
C42 Lu2 C41 31.52(13) .
C38 Lu2 C58 99.16(18) .
C43 Lu2 C58 98.10(14) .
C39 Lu2 C58 87.32(15) .
C40 Lu2 C58 110.68(15) .
C42 Lu2 C58 129.46(13) .
C41 Lu2 C58 139.69(14) .
C38 Lu2 C56 129.64(16) .
C43 Lu2 C56 138.67(13) .
C39 Lu2 C56 107.62(13) .
C40 Lu2 C56 88.58(13) .
C42 Lu2 C56 133.91(13) .
C41 Lu2 C56 102.40(13) .
C58 Lu2 C56 82.54(14) .
C38 Lu2 C55 123.35(18) .
C43 Lu2 C55 127.25(13) .
C39 Lu2 C55 105.47(13) .
C40 Lu2 C55 76.34(13) .
C42 Lu2 C55 108.39(14) .
C41 Lu2 C55 78.34(13) .
C58 Lu2 C55 111.85(14) .
C56 Lu2 C55 29.42(13) .
C38 Lu2 C51 105.14(16) .
C43 Lu2 C51 159.57(13) .
C39 Lu2 C51 129.13(13) .
C40 Lu2 C51 117.28(14) .
C42 Lu2 C51 160.54(13) .
C41 Lu2 C51 130.33(13) .
C58 Lu2 C51 67.76(13) .
C56 Lu2 C51 29.40(12) .
C55 Lu2 C51 52.35(13) .
C38 Lu2 C52 79.58(17) .
C43 Lu2 C52 170.80(14) .
C39 Lu2 C52 157.28(14) .
C40 Lu2 C52 134.90(14) .
C42 Lu2 C52 143.84(14) .
C41 Lu2 C52 129.44(14) .
C58 Lu2 C52 84.57(14) .
C56 Lu2 C52 50.28(13) .
C55 Lu2 C52 58.74(14) .
C51 Lu2 C52 28.80(13) .
C38 Lu2 C54 95.43(19) .
C43 Lu2 C54 130.76(14) .
C39 Lu2 C54 124.05(14) .
C40 Lu2 C54 91.91(14) .
C42 Lu2 C54 101.23(14) .
C41 Lu2 C54 79.39(13) .
C58 Lu2 C54 128.48(14) .
C56 Lu2 C54 51.31(15) .
C55 Lu2 C54 28.58(14) .
C51 Lu2 C54 60.74(13) .
C52 Lu2 C54 50.09(14) .
C12 Si1 C13 106.2(3) .
C12 Si1 C2 116.1(3) .
C13 Si1 C2 113.0(3) .
C12 Si1 C11 105.8(3) .
C13 Si1 C11 109.1(4) .
C2 Si1 C11 106.3(3) .
C50 Si2 C49 106.8(3) .
C50 Si2 C48 107.5(3) .
C49 Si2 C48 105.0(3) .
C50 Si2 C39 114.0(2) .
C49 Si2 C39 115.2(2) .
C48 Si2 C39 107.7(2) .
C26 B1 C32 107.2(3) .
C26 B1 C21 112.3(4) .
C32 B1 C21 113.6(3) .
C26 B1 C19 112.3(4) .
C32 B1 C19 111.1(4) .
C21 B1 C19 100.3(3) .
C69 B2 C63 107.5(3) .
C69 B2 C57 113.5(3) .
C63 B2 C57 112.0(3) .
C69 B2 C51 110.9(3) .
C63 B2 C51 113.3(3) .
C57 B2 C51 99.7(3) .
Lu1 C1 H1A 109.5 .
Lu1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
Lu1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C3 C2 C6 106.2(4) .
C3 C2 Si1 127.9(3) .
C6 C2 Si1 121.7(3) .
C3 C2 Lu1 74.5(2) .
C6 C2 Lu1 74.1(2) .
Si1 C2 Lu1 134.8(2) .
C4 C3 C2 108.2(4) .
C4 C3 C7 123.8(4) .
C2 C3 C7 127.8(4) .
C4 C3 Lu1 74.0(2) .
C2 C3 Lu1 73.5(2) .
C7 C3 Lu1 123.0(3) .
C5 C4 C3 108.5(4) .
C5 C4 C8 125.3(5) .
C3 C4 C8 125.8(5) .
C5 C4 Lu1 74.6(2) .
C3 C4 Lu1 74.3(2) .
C8 C4 Lu1 123.7(3) .
C6 C5 C4 108.2(4) .
C6 C5 C9 127.3(5) .
C4 C5 C9 123.9(5) .
C6 C5 Lu1 74.0(3) .
C4 C5 Lu1 74.0(2) .
C9 C5 Lu1 124.7(3) .
C5 C6 C2 109.0(4) .
C5 C6 C10 124.3(5) .
C2 C6 C10 126.2(5) .
C5 C6 Lu1 74.8(3) .
C2 C6 Lu1 73.5(2) .
C10 C6 Lu1 124.7(3) .
C3 C7 H7A 109.5 .
C3 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C3 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C4 C8 H8A 109.5 .
C4 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C4 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C5 C9 H9A 109.5 .
C5 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C5 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C6 C10 H10A 109.5 .
C6 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C6 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
Si1 C11 H11A 109.5 .
Si1 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
Si1 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
Si1 C12 H12A 109.5 .
Si1 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
Si1 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
Si1 C13 H13A 109.5 .
Si1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
Si1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C15 C14 C19 123.9(4) .
C15 C14 Lu1 77.9(3) .
C19 C14 Lu1 74.4(2) .
C15 C14 H14 118.1 .
C19 C14 H14 118.1 .
Lu1 C14 H14 120.6 .
C14 C15 C16 120.2(5) .
C14 C15 Lu1 74.2(3) .
C16 C15 Lu1 76.3(3) .
C14 C15 H15 119.9 .
C16 C15 H15 119.9 .
Lu1 C15 H15 120.7 .
C17 C16 C15 118.4(4) .
C17 C16 Lu1 73.5(3) .
C15 C16 Lu1 75.6(3) .
C17 C16 H16 120.8 .
C15 C16 H16 120.8 .
Lu1 C16 H16 121.3 .
C16 C17 C18 121.0(4) .
C16 C17 Lu1 78.3(3) .
C18 C17 Lu1 72.7(2) .
C16 C17 H17 119.5 .
C18 C17 H17 119.5 .
Lu1 C17 H17 120.5 .
C19 C18 C17 121.2(4) .
C19 C18 Lu1 77.0(2) .
C17 C18 Lu1 77.9(2) .
C19 C18 H18 119.4 .
C17 C18 H18 119.4 .
Lu1 C18 H18 116.3 .
C14 C19 C18 115.3(4) .
C14 C19 B1 118.6(4) .
C18 C19 B1 125.7(4) .
C14 C19 Lu1 76.6(2) .
C18 C19 Lu1 73.5(2) .
B1 C19 Lu1 112.7(2) .
C25 C20 C21 121.5(5) .
C25 C20 Lu1 97.2(3) .
C21 C20 Lu1 97.7(3) .
C25 C20 H20 119.2 .
C21 C20 H20 119.2 .
Lu1 C20 H20 74.6 .
C22 C21 C20 115.0(4) .
C22 C21 B1 125.6(4) .
C20 C21 B1 119.2(4) .
C21 C22 C23 123.3(4) .
C21 C22 H22 118.4 .
C23 C22 H22 118.4 .
C24 C23 C22 120.0(5) .
C24 C23 H23 120.0 .
C22 C23 H23 120.0 .
C23 C24 C25 119.5(4) .
C23 C24 H24 120.3 .
C25 C24 H24 120.3 .
C24 C25 C20 120.6(5) .
C24 C25 H25 119.7 .
C20 C25 H25 119.7 .
C31 C26 C27 114.5(4) .
C31 C26 B1 121.0(4) .
C27 C26 B1 124.3(4) .
C28 C27 C26 122.9(5) .
C28 C27 H27 118.6 .
C26 C27 H27 118.6 .
C29 C28 C27 120.3(6) .
C29 C28 H28 119.8 .
C27 C28 H28 119.8 .
C28 C29 C30 118.8(5) .
C28 C29 H29 120.6 .
C30 C29 H29 120.6 .
C31 C30 C29 119.9(5) .
C31 C30 H30 120.1 .
C29 C30 H30 120.1 .
C30 C31 C26 123.6(5) .
C30 C31 H31 118.2 .
C26 C31 H31 118.2 .
C37 C32 C33 114.9(4) .
C37 C32 B1 123.9(4) .
C33 C32 B1 121.0(4) .
C34 C33 C32 122.6(4) .
C34 C33 H33 118.7 .
C32 C33 H33 118.7 .
C35 C34 C33 120.3(5) .
C35 C34 H34 119.9 .
C33 C34 H34 119.9 .
C34 C35 C36 118.3(4) .
C34 C35 H35 120.9 .
C36 C35 H35 120.9 .
C37 C36 C35 120.6(5) .
C37 C36 H36 119.7 .
C35 C36 H36 119.7 .
C36 C37 C32 123.3(4) .
C36 C37 H37 118.4 .
C32 C37 H37 118.4 .
Lu2 C38 H38A 109.5 .
Lu2 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
Lu2 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C43 C39 C40 106.0(4) .
C43 C39 Si2 129.5(3) .
C40 C39 Si2 120.7(3) .
C43 C39 Lu2 73.8(2) .
C40 C39 Lu2 74.3(2) .
Si2 C39 Lu2 134.0(2) .
C41 C40 C39 109.0(4) .
C41 C40 C44 123.9(4) .
C39 C40 C44 126.4(4) .
C41 C40 Lu2 75.1(2) .
C39 C40 Lu2 73.6(2) .
C44 C40 Lu2 125.1(3) .
C40 C41 C42 107.9(4) .
C40 C41 C45 126.9(4) .
C42 C41 C45 124.4(4) .
C40 C41 Lu2 73.6(2) .
C42 C41 Lu2 73.6(2) .
C45 C41 Lu2 126.4(3) .
C43 C42 C41 107.9(4) .
C43 C42 C46 125.9(4) .
C41 C42 C46 125.8(4) .
C43 C42 Lu2 73.6(2) .
C41 C42 Lu2 74.9(2) .
C46 C42 Lu2 123.3(3) .
C42 C43 C39 109.1(4) .
C42 C43 C47 121.9(4) .
C39 C43 C47 128.8(4) .
C42 C43 Lu2 74.8(2) .
C39 C43 Lu2 74.3(2) .
C47 C43 Lu2 120.9(3) .
C40 C44 H44A 109.5 .
C40 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C40 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C41 C45 H45A 109.5 .
C41 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C41 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C42 C46 H46A 109.5 .
C42 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C42 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C43 C47 H47A 109.5 .
C43 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C43 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
Si2 C48 H48A 109.5 .
Si2 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
Si2 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
Si2 C49 H49A 109.5 .
Si2 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
Si2 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
Si2 C50 H50A 109.5 .
Si2 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
Si2 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C52 C51 C56 114.8(4) .
C52 C51 B2 118.9(4) .
C56 C51 B2 125.8(4) .
C52 C51 Lu2 76.7(2) .
C56 C51 Lu2 72.5(2) .
B2 C51 Lu2 112.9(2) .
C53 C52 C51 123.7(4) .
C53 C52 Lu2 77.4(3) .
C51 C52 Lu2 74.5(2) .
C53 C52 H52 118.1 .
C51 C52 H52 118.1 .
Lu2 C52 H52 121.0 .
C52 C53 C54 119.8(5) .
C52 C53 Lu2 74.6(3) .
C54 C53 Lu2 74.6(3) .
C52 C53 H53 120.1 .
C54 C53 H53 120.1 .
Lu2 C53 H53 121.9 .
C55 C54 C53 119.1(4) .
C55 C54 Lu2 73.5(3) .
C53 C54 Lu2 77.1(3) .
C55 C54 H54 120.4 .
C53 C54 H54 120.4 .
Lu2 C54 H54 120.0 .
C54 C55 C56 119.9(4) .
C54 C55 Lu2 78.0(3) .
C56 C55 Lu2 73.5(2) .
C54 C55 H55 120.0 .
C56 C55 H55 120.0 .
Lu2 C55 H55 119.5 .
C55 C56 C51 122.7(4) .
C55 C56 Lu2 77.1(2) .
C51 C56 Lu2 78.1(2) .
C55 C56 H56 118.7 .
C51 C56 H56 118.7 .
Lu2 C56 H56 116.6 .
C62 C57 C58 115.4(4) .
C62 C57 B2 125.1(4) .
C58 C57 B2 119.2(4) .
C59 C58 C57 122.5(5) .
C59 C58 Lu2 95.4(3) .
C57 C58 Lu2 99.1(3) .
C59 C58 H58 118.8 .
C57 C58 H58 118.8 .
Lu2 C58 H58 74.8 .
C60 C59 C58 120.0(5) .
C60 C59 H59 120.0 .
C58 C59 H59 120.0 .
C59 C60 C61 119.4(5) .
C59 C60 H60 120.3 .
C61 C60 H60 120.3 .
C60 C61 C62 120.5(5) .
C60 C61 H61 119.8 .
C62 C61 H61 119.8 .
C61 C62 C57 122.2(5) .
C61 C62 H62 118.9 .
C57 C62 H62 118.9 .
C64 C63 C68 114.8(4) .
C64 C63 B2 124.4(4) .
C68 C63 B2 120.6(4) .
C65 C64 C63 122.4(5) .
C65 C64 H64 118.8 .
C63 C64 H64 118.8 .
C66 C65 C64 120.5(5) .
C66 C65 H65 119.7 .
C64 C65 H65 119.7 .
C65 C66 C67 118.9(5) .
C65 C66 H66 120.5 .
C67 C66 H66 120.5 .
C66 C67 C68 120.5(5) .
C66 C67 H67 119.8 .
C68 C67 H67 119.8 .
C67 C68 C63 122.8(5) .
C67 C68 H68 118.6 .
C63 C68 H68 118.6 .
C74 C69 C70 114.9(4) .
C74 C69 B2 123.2(4) .
C70 C69 B2 121.7(4) .
C71 C70 C69 122.8(4) .
C71 C70 H70 118.6 .
C69 C70 H70 118.6 .
C72 C71 C70 120.5(4) .
C72 C71 H71 119.7 .
C70 C71 H71 119.7 .
C71 C72 C73 118.4(4) .
C71 C72 H72 120.8 .
C73 C72 H72 120.8 .
C74 C73 C72 120.6(4) .
C74 C73 H73 119.7 .
C72 C73 H73 119.7 .
C73 C74 C69 122.7(4) .
C73 C74 H74 118.7 .
C69 C74 H74 118.7 .
C77 C75 C76 121.6(6) 2_676
C77 C75 H75 119.2 2_676
C76 C75 H75 119.2 .
C75 C76 C77 116.0(6) .
C75 C76 H76 122.0 .
C77 C76 H76 122.0 .
C75 C77 C76 122.4(6) 2_676
C75 C77 H77 118.8 2_676
C76 C77 H77 118.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 C1 2.291(5) .
Lu1 C2 2.570(4) .
Lu1 C6 2.578(5) .
Lu1 C4 2.581(4) .
Lu1 C3 2.583(4) .
Lu1 C5 2.588(4) .
Lu1 C20 2.730(5) .
Lu1 C18 2.742(4) .
Lu1 C19 2.787(4) .
Lu1 C17 2.808(5) .
Lu1 C14 2.815(5) .
Lu1 C15 2.859(5) .
Lu2 C38 2.305(5) .
Lu2 C43 2.576(4) .
Lu2 C39 2.581(4) .
Lu2 C40 2.591(4) .
Lu2 C42 2.591(5) .
Lu2 C41 2.609(5) .
Lu2 C58 2.701(5) .
Lu2 C56 2.728(4) .
Lu2 C55 2.774(5) .
Lu2 C51 2.799(4) .
Lu2 C52 2.827(4) .
Lu2 C54 2.830(5) .
Si1 C12 1.855(6) .
Si1 C13 1.863(6) .
Si1 C2 1.865(5) .
Si1 C11 1.869(6) .
Si2 C50 1.853(5) .
Si2 C49 1.857(5) .
Si2 C48 1.862(5) .
Si2 C39 1.868(5) .
B1 C26 1.621(6) .
B1 C32 1.623(6) .
B1 C21 1.634(6) .
B1 C19 1.643(6) .
B2 C69 1.621(6) .
B2 C63 1.622(7) .
B2 C57 1.633(6) .
B2 C51 1.636(6) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.421(6) .
C2 C6 1.433(6) .
C3 C4 1.411(6) .
C3 C7 1.499(6) .
C4 C5 1.402(7) .
C4 C8 1.498(7) .
C5 C6 1.391(7) .
C5 C9 1.507(7) .
C6 C10 1.513(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.369(6) .
C14 C19 1.403(6) .
C14 H14 0.9500 .
C15 C16 1.392(7) .
C15 H15 0.9500 .
C16 C17 1.380(7) .
C16 H16 0.9500 .
C17 C18 1.411(6) .
C17 H17 0.9500 .
C18 C19 1.406(6) .
C18 H18 0.9500 .
C20 C25 1.390(6) .
C20 C21 1.411(6) .
C20 H20 0.9500 .
C21 C22 1.380(6) .
C22 C23 1.382(6) .
C22 H22 0.9500 .
C23 C24 1.362(7) .
C23 H23 0.9500 .
C24 C25 1.362(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.386(6) .
C26 C27 1.390(6) .
C27 C28 1.378(7) .
C27 H27 0.9500 .
C28 C29 1.365(8) .
C28 H28 0.9500 .
C29 C30 1.376(8) .
C29 H29 0.9500 .
C30 C31 1.369(7) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C37 1.379(6) .
C32 C33 1.400(6) .
C33 C34 1.381(6) .
C33 H33 0.9500 .
C34 C35 1.372(7) .
C34 H34 0.9500 .
C35 C36 1.379(7) .
C35 H35 0.9500 .
C36 C37 1.367(6) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C43 1.417(6) .
C39 C40 1.432(5) .
C40 C41 1.402(6) .
C40 C44 1.516(6) .
C41 C42 1.412(6) .
C41 C45 1.502(6) .
C42 C43 1.408(6) .
C42 C46 1.493(6) .
C43 C47 1.510(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.400(6) .
C51 C56 1.404(6) .
C52 C53 1.380(6) .
C52 H52 0.9500 .
C53 C54 1.389(7) .
C53 H53 0.9500 .
C54 C55 1.384(7) .
C54 H54 0.9500 .
C55 C56 1.398(6) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C62 1.391(6) .
C57 C58 1.400(6) .
C58 C59 1.387(6) .
C58 H58 0.9500 .
C59 C60 1.364(8) .
C59 H59 0.9500 .
C60 C61 1.372(7) .
C60 H60 0.9500 .
C61 C62 1.385(7) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C64 1.388(6) .
C63 C68 1.389(6) .
C64 C65 1.382(7) .
C64 H64 0.9500 .
C65 C66 1.357(8) .
C65 H65 0.9500 .
C66 C67 1.363(7) .
C66 H66 0.9500 .
C67 C68 1.370(7) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C74 1.383(6) .
C69 C70 1.402(6) .
C70 C71 1.368(6) .
C70 H70 0.9500 .
C71 C72 1.367(7) .
C71 H71 0.9500 .
C72 C73 1.378(7) .
C72 H72 0.9500 .
C73 C74 1.372(6) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 C77 1.264(8) 2_676
C75 C76 1.413(2) .
C75 H75 0.9500 .
C76 C77 1.414(2) .
C76 H76 0.9500 .
C77 C75 1.264(8) 2_676
C77 H77 0.9500 .
