#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006225.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_7006225
loop_
_publ_author_name
'Konkol, Marcin'
'Spaniol, Thomas P.'
'Kondracka, Małgorzata'
'Okuda, Jun'
_publ_section_title
;
 Lutetium alkyl and hydride complexes in a non-cyclopentadienyl
 coordination environment.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4095
_journal_page_last               4102
_journal_paper_doi               10.1039/b710228n
_journal_year                    2007
_chemical_formula_sum            'C55.75 H74 Lu O5.75 S'
_chemical_formula_weight         1043.18
_chemical_name_common
;
Bis(tetrahydrofurane)-thiobis(6-tert-butyl-4-methylphenolato)-
triphenylmethoxy-lutetium(iii)
;
_chemical_name_systematic
;
Bis(tetrahydrofurane)-thiobis(6-tert-butyl-4-methylphenolato)-
triphenylmethoxy-lutetium(III)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.832(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.017(5)
_cell_length_b                   18.291(3)
_cell_length_c                   20.635(3)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      18.54
_cell_measurement_theta_min      2.62
_cell_volume                     11795(3)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0954
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            80196
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.8044
_exptl_absorpt_correction_T_min  0.3868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         14774
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+10.7922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                9713
_reflns_number_total             14774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710228n.txt
_cod_data_source_block           mk5
_cod_original_cell_volume        11794(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006225
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
Lu Lu 0.680768(7) 0.059132(12) 0.197726(11) 0.03248(8) Uani 1 1 d . . .
S S 0.73786(5) 0.13079(8) 0.13673(8) 0.0460(4) Uani 1 1 d . . .
O1 O 0.72717(12) 0.1191(2) 0.2742(2) 0.0428(9) Uani 1 1 d . . .
O2 O 0.64849(12) 0.1485(2) 0.1393(2) 0.0440(9) Uani 1 1 d . . .
O3 O 0.65939(13) -0.0111(2) 0.09985(19) 0.0498(10) Uani 1 1 d . . .
O4 O 0.72992(13) -0.0359(2) 0.2250(2) 0.0491(10) Uani 1 1 d . . .
O5 O 0.63951(11) 0.0245(2) 0.24497(18) 0.0375(8) Uani 1 1 d . . .
C1 C 0.76281(18) 0.1535(3) 0.2761(3) 0.0444(14) Uani 1 1 d . . .
C2 C 0.77277(18) 0.1643(3) 0.2158(3) 0.0485(15) Uani 1 1 d . . .
C3 C 0.8102(2) 0.2008(4) 0.2164(4) 0.064(2) Uani 1 1 d . . .
H3 H 0.8162 0.2078 0.1748 0.077 Uiso 1 1 calc R . .
C4 C 0.8383(2) 0.2267(4) 0.2769(5) 0.074(2) Uani 1 1 d . . .
C5 C 0.8283(2) 0.2152(4) 0.3370(4) 0.066(2) Uani 1 1 d . . .
H5 H 0.8479 0.2325 0.3788 0.079 Uiso 1 1 calc R . .
C6 C 0.79132(19) 0.1796(3) 0.3393(3) 0.0513(16) Uani 1 1 d . . .
C7 C 0.8783(3) 0.2670(6) 0.2777(5) 0.112(4) Uani 1 1 d . . .
H7A H 0.8771 0.3172 0.2934 0.168 Uiso 1 1 calc R . .
H7B H 0.8804 0.2677 0.2314 0.168 Uiso 1 1 calc R . .
H7C H 0.9034 0.2422 0.3088 0.168 Uiso 1 1 calc R . .
C8 C 0.7821(2) 0.1701(4) 0.4062(4) 0.0614(18) Uani 1 1 d . . .
C9 C 0.7414(2) 0.2146(5) 0.4003(4) 0.089(3) Uani 1 1 d . . .
H9A H 0.7456 0.2654 0.3889 0.134 Uiso 1 1 calc R . .
H9B H 0.7357 0.2129 0.4440 0.134 Uiso 1 1 calc R . .
H9C H 0.7171 0.1936 0.3642 0.134 Uiso 1 1 calc R . .
C10 C 0.8182(3) 0.2006(5) 0.4681(4) 0.090(3) Uani 1 1 d . . .
H10A H 0.8449 0.1746 0.4724 0.135 Uiso 1 1 calc R . .
H10B H 0.8107 0.1936 0.5099 0.135 Uiso 1 1 calc R . .
H10C H 0.8220 0.2528 0.4613 0.135 Uiso 1 1 calc R . .
C11 C 0.7748(3) 0.0902(5) 0.4199(4) 0.077(2) Uani 1 1 d . . .
H11A H 0.7497 0.0718 0.3836 0.115 Uiso 1 1 calc R . .
H11B H 0.7700 0.0858 0.4642 0.115 Uiso 1 1 calc R . .
H11C H 0.8000 0.0615 0.4207 0.115 Uiso 1 1 calc R . .
C12 C 0.70215(19) 0.2057(3) 0.1036(3) 0.0416(13) Uani 1 1 d . . .
C13 C 0.66164(19) 0.2050(3) 0.1104(3) 0.0412(13) Uani 1 1 d . . .
C14 C 0.6346(2) 0.2659(3) 0.0858(3) 0.0443(14) Uani 1 1 d . . .
C15 C 0.6496(2) 0.3204(3) 0.0535(3) 0.0528(16) Uani 1 1 d . . .
H15 H 0.6314 0.3612 0.0367 0.063 Uiso 1 1 calc R . .
C16 C 0.6892(2) 0.3201(3) 0.0435(3) 0.0527(16) Uani 1 1 d . . .
C17 C 0.7155(2) 0.2613(3) 0.0699(3) 0.0503(15) Uani 1 1 d . . .
H17 H 0.7431 0.2590 0.0649 0.060 Uiso 1 1 calc R . .
C18 C 0.7030(3) 0.3826(4) 0.0067(4) 0.081(2) Uani 1 1 d . . .
H18A H 0.6777 0.4075 -0.0235 0.121 Uiso 1 1 calc R . .
H18B H 0.7200 0.3632 -0.0205 0.121 Uiso 1 1 calc R . .
H18C H 0.7203 0.4174 0.0405 0.121 Uiso 1 1 calc R . .
C19 C 0.5904(2) 0.2687(4) 0.0944(3) 0.0560(17) Uani 1 1 d . . .
C20 C 0.5672(3) 0.3435(4) 0.0687(5) 0.084(3) Uani 1 1 d . . .
H20A H 0.5849 0.3838 0.0941 0.126 Uiso 1 1 calc R . .
H20B H 0.5394 0.3441 0.0764 0.126 Uiso 1 1 calc R . .
H20C H 0.5629 0.3493 0.0198 0.126 Uiso 1 1 calc R . .
C21 C 0.5619(2) 0.2070(4) 0.0550(4) 0.0604(18) Uani 1 1 d . . .
H21A H 0.5572 0.2130 0.0059 0.091 Uiso 1 1 calc R . .
H21B H 0.5344 0.2083 0.0634 0.091 Uiso 1 1 calc R . .
H21C H 0.5759 0.1599 0.0702 0.091 Uiso 1 1 calc R . .
C22 C 0.5945(2) 0.2630(4) 0.1713(3) 0.0643(19) Uani 1 1 d . . .
H22A H 0.6094 0.2176 0.1903 0.096 Uiso 1 1 calc R . .
H22B H 0.5659 0.2629 0.1760 0.096 Uiso 1 1 calc R . .
H22C H 0.6108 0.3049 0.1961 0.096 Uiso 1 1 calc R . .
C23 C 0.60530(16) 0.0146(3) 0.2698(3) 0.0331(11) Uani 1 1 d . . .
C24 C 0.59682(17) 0.0855(3) 0.3030(3) 0.0351(11) Uani 1 1 d . . .
C25 C 0.62806(19) 0.1376(3) 0.3256(3) 0.0449(14) Uani 1 1 d . . .
H25 H 0.6552 0.1298 0.3200 0.054 Uiso 1 1 calc R . .
C26 C 0.6209(2) 0.2014(3) 0.3564(3) 0.0537(16) Uani 1 1 d . . .
H26 H 0.6434 0.2360 0.3725 0.064 Uiso 1 1 calc R . .
C27 C 0.5819(2) 0.2154(4) 0.3639(3) 0.0584(17) Uani 1 1 d . . .
H27 H 0.5771 0.2596 0.3844 0.070 Uiso 1 1 calc R . .
C28 C 0.5501(2) 0.1642(4) 0.3412(3) 0.0577(17) Uani 1 1 d . . .
H28 H 0.5229 0.1728 0.3461 0.069 Uiso 1 1 calc R . .
C29 C 0.5574(2) 0.1001(3) 0.3110(3) 0.0454(14) Uani 1 1 d . . .
H29 H 0.5349 0.0653 0.2955 0.055 Uiso 1 1 calc R . .
C30 C 0.56654(16) -0.0069(3) 0.2070(3) 0.0354(12) Uani 1 1 d . . .
C31 C 0.54684(19) 0.0468(3) 0.1600(3) 0.0440(14) Uani 1 1 d . . .
H31 H 0.5553 0.0964 0.1693 0.053 Uiso 1 1 calc R . .
C32 C 0.5149(2) 0.0291(4) 0.0996(3) 0.0521(16) Uani 1 1 d . . .
H32 H 0.5016 0.0667 0.0681 0.062 Uiso 1 1 calc R . .
C33 C 0.50242(19) -0.0418(4) 0.0849(3) 0.0511(16) Uani 1 1 d . . .
H33 H 0.4806 -0.0539 0.0434 0.061 Uiso 1 1 calc R . .
C34 C 0.5215(2) -0.0948(4) 0.1303(4) 0.0594(18) Uani 1 1 d . . .
H34 H 0.5130 -0.1442 0.1203 0.071 Uiso 1 1 calc R . .
C35 C 0.55336(19) -0.0778(3) 0.1914(3) 0.0502(15) Uani 1 1 d . . .
H35 H 0.5662 -0.1158 0.2227 0.060 Uiso 1 1 calc R . .
C36 C 0.61636(18) -0.0446(3) 0.3255(3) 0.0377(12) Uani 1 1 d . . .
C37 C 0.65797(19) -0.0700(3) 0.3529(3) 0.0446(14) Uani 1 1 d . . .
H37 H 0.6797 -0.0501 0.3371 0.054 Uiso 1 1 calc R . .
C38 C 0.6684(2) -0.1241(4) 0.4032(3) 0.0589(18) Uani 1 1 d . . .
H38 H 0.6971 -0.1410 0.4213 0.071 Uiso 1 1 calc R . .
C39 C 0.6373(3) -0.1531(4) 0.4265(3) 0.0629(19) Uani 1 1 d . . .
H39 H 0.6441 -0.1908 0.4599 0.075 Uiso 1 1 calc R . .
C40 C 0.5963(2) -0.1267(4) 0.4009(4) 0.069(2) Uani 1 1 d . . .
H40 H 0.5748 -0.1459 0.4176 0.082 Uiso 1 1 calc R . .
C41 C 0.5857(2) -0.0729(4) 0.3517(3) 0.0542(17) Uani 1 1 d . . .
H41 H 0.5572 -0.0549 0.3354 0.065 Uiso 1 1 calc R . .
C42 C 0.6827(3) -0.0277(6) 0.0531(5) 0.108(3) Uani 1 1 d . . .
H42A H 0.6907 0.0182 0.0348 0.129 Uiso 1 1 calc R . .
H42B H 0.7093 -0.0545 0.0775 0.129 Uiso 1 1 calc R . .
C43 C 0.6565(4) -0.0713(5) -0.0020(5) 0.105(3) Uani 1 1 d . . .
H43A H 0.6690 -0.1207 -0.0012 0.126 Uiso 1 1 calc R . .
H43B H 0.6536 -0.0481 -0.0466 0.126 Uiso 1 1 calc R . .
C44 C 0.6138(3) -0.0761(6) 0.0091(5) 0.108(4) Uani 1 1 d . . .
H44A H 0.5904 -0.0629 -0.0331 0.129 Uiso 1 1 calc R . .
H44B H 0.6087 -0.1260 0.0232 0.129 Uiso 1 1 calc R . .
C45 C 0.6166(3) -0.0234(7) 0.0638(5) 0.113(4) Uani 1 1 d . . .
H45A H 0.6026 0.0230 0.0440 0.135 Uiso 1 1 calc R . .
H45B H 0.6018 -0.0429 0.0950 0.135 Uiso 1 1 calc R . .
C46 C 0.7756(3) -0.0289(4) 0.2560(5) 0.085(3) Uani 1 1 d . . .
H46A H 0.7826 -0.0002 0.2988 0.102 Uiso 1 1 calc R . .
H46B H 0.7882 -0.0040 0.2243 0.102 Uiso 1 1 calc R . .
C47 C 0.7926(3) -0.1043(5) 0.2704(6) 0.109(4) Uani 1 1 d . . .
H47A H 0.8090 -0.1175 0.2395 0.131 Uiso 1 1 calc R . .
H47B H 0.8119 -0.1081 0.3183 0.131 Uiso 1 1 calc R . .
C48 C 0.7575(4) -0.1510(6) 0.2597(9) 0.233(11) Uani 1 1 d . . .
H48A H 0.7559 -0.1685 0.3043 0.280 Uiso 1 1 calc R . .
H48B H 0.7606 -0.1940 0.2326 0.280 Uiso 1 1 calc R . .
C49 C 0.7190(3) -0.1116(4) 0.2236(5) 0.078(2) Uani 1 1 d . . .
H49A H 0.7075 -0.1290 0.1757 0.093 Uiso 1 1 calc R . .
H49B H 0.6970 -0.1192 0.2460 0.093 Uiso 1 1 calc R . .
C50 C 0.1086(13) -0.043(2) 0.367(2) 0.30(2) Uiso 0.40 1 d PD A 1
H50A H 0.0841 -0.0675 0.3331 0.365 Uiso 0.40 1 calc PR A 1
H50B H 0.1037 -0.0358 0.4117 0.365 Uiso 0.40 1 calc PR A 1
C51 C 0.1525(12) -0.073(2) 0.3717(19) 0.261(19) Uiso 0.40 1 d PD A 1
H51A H 0.1581 -0.1197 0.3965 0.313 Uiso 0.40 1 calc PR A 1
H51B H 0.1752 -0.0374 0.3956 0.313 Uiso 0.40 1 calc PR A 1
C52 C 0.151(2) -0.083(3) 0.294(3) 0.61(6) Uiso 0.40 1 d PD A 1
H52A H 0.1339 -0.1264 0.2723 0.732 Uiso 0.40 1 calc PR A 1
H52B H 0.1795 -0.0843 0.2890 0.732 Uiso 0.40 1 calc PR A 1
C53 C 0.1260(18) -0.007(3) 0.2688(17) 0.37(3) Uiso 0.40 1 d PD A 1
H53A H 0.1417 0.0251 0.2468 0.440 Uiso 0.40 1 calc PR A 1
H53B H 0.0965 -0.0152 0.2376 0.440 Uiso 0.40 1 calc PR A 1
C54 C 0.1269(13) 0.0217(17) 0.341(2) 0.253(17) Uiso 0.40 1 d PD A 1
H54A H 0.1564 0.0328 0.3707 0.304 Uiso 0.40 1 calc PR A 1
H54B H 0.1088 0.0657 0.3370 0.304 Uiso 0.40 1 calc PR A 1
O6A O 0.1086(13) -0.043(2) 0.367(2) 0.30(2) Uiso 0.10 1 d P B 2
O6B O 0.1525(12) -0.073(2) 0.3717(19) 0.261(19) Uiso 0.10 1 d P B 2
O6C O 0.151(2) -0.083(3) 0.294(3) 0.61(6) Uiso 0.10 1 d P B 2
O6D O 0.1260(18) -0.007(3) 0.2688(17) 0.37(3) Uiso 0.10 1 d P B 2
O6E O 0.1269(13) 0.0217(17) 0.341(2) 0.253(17) Uiso 0.10 1 d P B 2
C55 C 0.0000 0.8453(18) 0.2500 0.203(18) Uiso 0.40 2 d SPD . 1
H55A H -0.0257 0.8136 0.2385 0.244 Uiso 0.20 1 calc PR . 1
H55B H 0.0257 0.8136 0.2615 0.244 Uiso 0.20 1 calc PR . 1
C56 C -0.0018(12) 0.8944(17) 0.1896(7) 0.241(16) Uiso 0.40 1 d PD C 1
H56A H -0.0305 0.8927 0.1546 0.289 Uiso 0.40 1 calc PR C 1
H56B H 0.0197 0.8789 0.1682 0.289 Uiso 0.40 1 calc PR C 1
C57 C 0.008(3) 0.9717(19) 0.219(3) 0.60(6) Uiso 0.40 1 d PD . 1
H57A H 0.0393 0.9816 0.2339 0.723 Uiso 0.40 1 calc PR . 1
H57B H -0.0069 1.0090 0.1853 0.723 Uiso 0.40 1 calc PR . 1
O7A O 0.0000 0.8453(18) 0.2500 0.203(18) Uiso 0.10 2 d SP . 2
O7B O -0.0018(12) 0.8944(17) 0.1896(7) 0.241(16) Uiso 0.10 1 d P D 2
O7C O 0.008(3) 0.9717(19) 0.219(3) 0.60(6) Uiso 0.10 1 d P . 2
C58 C 0.0574(12) 0.2015(16) 0.0101(17) 0.26(2) Uiso 0.50 1 d PD . .
H58A H 0.0802 0.2259 0.0462 0.387 Uiso 0.50 1 calc PR . .
H58B H 0.0295 0.2195 0.0106 0.387 Uiso 0.50 1 calc PR . .
H58C H 0.0607 0.2119 -0.0345 0.387 Uiso 0.50 1 calc PR . .
C59 C 0.0601(12) 0.1184(16) 0.0228(13) 0.225(16) Uiso 0.50 1 d PD . .
H59A H 0.0390 0.0932 -0.0161 0.270 Uiso 0.50 1 calc PR . .
H59B H 0.0890 0.1007 0.0258 0.270 Uiso 0.50 1 calc PR . .
C60 C 0.0514(8) 0.1003(15) 0.0870(15) 0.186(13) Uiso 0.50 1 d PD . .
H60A H 0.0229 0.0771 0.0758 0.223 Uiso 0.50 1 calc PR . .
H60B H 0.0509 0.1459 0.1126 0.223 Uiso 0.50 1 calc PR . .
C61 C 0.0855(10) 0.0481(17) 0.1327(14) 0.207(16) Uiso 0.50 1 d PD . .
H61A H 0.0725 0.0033 0.1443 0.248 Uiso 0.50 1 calc PR . .
H61B H 0.1033 0.0724 0.1753 0.248 Uiso 0.50 1 calc PR . .
C62 C 0.1115(8) 0.0319(16) 0.0842(15) 0.174(12) Uiso 0.50 1 d PD . .
H62A H 0.0948 -0.0002 0.0471 0.260 Uiso 0.50 1 calc PR . .
H62B H 0.1383 0.0076 0.1098 0.260 Uiso 0.50 1 calc PR . .
H62C H 0.1177 0.0778 0.0648 0.260 Uiso 0.50 1 calc PR . .
C63 C 0.0000 0.1832(19) 0.2500 0.183(18) Uiso 0.50 2 d SPD . .
H63A H -0.0210 0.1509 0.2608 0.220 Uiso 0.25 1 calc PR . .
H63B H 0.0210 0.1509 0.2392 0.220 Uiso 0.25 1 calc PR . .
C64 C 0.0230(9) 0.2209(15) 0.3129(7) 0.210(15) Uiso 0.50 1 d PD . .
H64A H 0.0026 0.2340 0.3372 0.253 Uiso 0.50 1 calc PR . .
H64B H 0.0350 0.2668 0.3015 0.253 Uiso 0.50 1 calc PR . .
C65 C 0.0590(7) 0.1757(16) 0.3604(11) 0.185(13) Uiso 0.50 1 d PD . .
H65A H 0.0477 0.1288 0.3697 0.277 Uiso 0.50 1 calc PR . .
H65B H 0.0718 0.2021 0.4034 0.277 Uiso 0.50 1 calc PR . .
H65C H 0.0809 0.1669 0.3385 0.277 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O5 Lu O2 103.01(15) . . ?
O5 Lu O1 104.02(14) . . ?
O2 Lu O1 97.77(16) . . ?
O5 Lu O3 100.66(15) . . ?
O2 Lu O3 88.58(15) . . ?
O1 Lu O3 152.34(15) . . ?
O5 Lu O4 100.14(15) . . ?
O2 Lu O4 154.92(15) . . ?
O1 Lu O4 85.76(15) . . ?
O3 Lu O4 77.73(15) . . ?
O5 Lu S 171.34(11) . . ?
O2 Lu S 71.33(11) . . ?
O1 Lu S 70.92(11) . . ?
O3 Lu S 85.95(11) . . ?
O4 Lu S 86.66(11) . . ?
C2 S C12 103.8(3) . . ?
C2 S Lu 94.4(2) . . ?
C12 S Lu 94.09(19) . . ?
C1 O1 Lu 133.7(4) . . ?
C13 O2 Lu 132.8(4) . . ?
C45 O3 C42 106.1(6) . . ?
C45 O3 Lu 122.1(4) . . ?
C42 O3 Lu 128.6(5) . . ?
C49 O4 C46 108.3(5) . . ?
C49 O4 Lu 124.7(4) . . ?
C46 O4 Lu 126.3(4) . . ?
C23 O5 Lu 166.4(3) . . ?
O1 C1 C2 120.1(5) . . ?
O1 C1 C6 120.3(6) . . ?
C2 C1 C6 119.5(6) . . ?
C1 C2 C3 121.3(6) . . ?
C1 C2 S 120.0(4) . . ?
C3 C2 S 118.8(5) . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.0(6) . . ?
C3 C4 C7 120.7(8) . . ?
C5 C4 C7 121.3(8) . . ?
C4 C5 C6 124.0(7) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C1 116.8(7) . . ?
C5 C6 C8 121.2(6) . . ?
C1 C6 C8 122.0(6) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C11 111.6(6) . . ?
C6 C8 C9 107.1(6) . . ?
C11 C8 C9 109.6(7) . . ?
C6 C8 C10 112.5(6) . . ?
C11 C8 C10 108.6(7) . . ?
C9 C8 C10 107.3(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 122.2(6) . . ?
C17 C12 S 118.4(5) . . ?
C13 C12 S 119.4(4) . . ?
O2 C13 C12 121.0(5) . . ?
O2 C13 C14 120.8(5) . . ?
C12 C13 C14 118.2(5) . . ?
C15 C14 C13 117.4(6) . . ?
C15 C14 C19 122.5(6) . . ?
C13 C14 C19 120.0(5) . . ?
C14 C15 C16 124.9(6) . . ?
C14 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
C17 C16 C15 116.6(6) . . ?
C17 C16 C18 122.0(6) . . ?
C15 C16 C18 121.4(6) . . ?
C16 C17 C12 120.5(6) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C14 111.1(5) . . ?
C21 C19 C22 109.4(6) . . ?
C14 C19 C22 110.2(6) . . ?
C21 C19 C20 108.4(6) . . ?
C14 C19 C20 111.6(6) . . ?
C22 C19 C20 106.0(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 110.0(4) . . ?
O5 C23 C36 109.9(4) . . ?
C24 C23 C36 107.2(4) . . ?
O5 C23 C30 105.9(4) . . ?
C24 C23 C30 111.5(4) . . ?
C36 C23 C30 112.3(4) . . ?
C25 C24 C29 117.2(5) . . ?
C25 C24 C23 120.9(5) . . ?
C29 C24 C23 121.9(5) . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 118.6(6) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C29 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C35 C30 C31 117.6(5) . . ?
C35 C30 C23 123.3(5) . . ?
C31 C30 C23 118.7(5) . . ?
C30 C31 C32 120.8(6) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.1(6) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.0(6) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 120.8(6) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C41 117.8(5) . . ?
C37 C36 C23 120.4(5) . . ?
C41 C36 C23 121.7(5) . . ?
C36 C37 C38 121.1(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.1(6) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 121.3(7) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C36 120.6(6) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
C43 C42 O3 109.4(8) . . ?
C43 C42 H42A 109.8 . . ?
O3 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
O3 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 C44 105.5(7) . . ?
C42 C43 H43A 110.6 . . ?
C44 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C44 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
C45 C44 C43 104.6(8) . . ?
C45 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
C45 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
O3 C45 C44 108.6(8) . . ?
O3 C45 H45A 110.0 . . ?
C44 C45 H45A 110.0 . . ?
O3 C45 H45B 110.0 . . ?
C44 C45 H45B 110.0 . . ?
H45A C45 H45B 108.3 . . ?
O4 C46 C47 106.3(7) . . ?
O4 C46 H46A 110.5 . . ?
C47 C46 H46A 110.5 . . ?
O4 C46 H46B 110.5 . . ?
C47 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C48 C47 C46 107.2(8) . . ?
C48 C47 H47A 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
C47 C48 C49 108.8(9) . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
O4 C49 C48 107.5(7) . . ?
O4 C49 H49A 110.2 . . ?
C48 C49 H49A 110.2 . . ?
O4 C49 H49B 110.2 . . ?
C48 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C54 C50 C51 79(2) . . ?
C54 C50 H50A 115.3 . . ?
C51 C50 H50A 115.4 . . ?
C54 C50 H50B 115.3 . . ?
C51 C50 H50B 115.4 . . ?
H50A C50 H50B 112.4 . . ?
C50 C51 C52 104.9(16) . . ?
C50 C51 C54 50.0(12) . . ?
C52 C51 C54 84.8(12) . . ?
C50 C51 H51A 110.7 . . ?
C52 C51 H51A 110.8 . . ?
C54 C51 H51A 159.2 . . ?
C50 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
C54 C51 H51B 76.5 . . ?
H51A C51 H51B 108.8 . . ?
C51 C52 C53 94.3(12) . . ?
C51 C52 H52A 112.9 . . ?
C53 C52 H52A 112.9 . . ?
C51 C52 H52B 112.8 . . ?
C53 C52 H52B 112.9 . . ?
H52A C52 H52B 110.3 . . ?
C54 C53 C52 97.4(13) . . ?
C54 C53 H53A 112.3 . . ?
C52 C53 H53A 112.3 . . ?
C54 C53 H53B 112.2 . . ?
C52 C53 H53B 112.2 . . ?
H53A C53 H53B 109.9 . . ?
C50 C54 C53 101(3) . . ?
C50 C54 C51 50.6(12) . . ?
C53 C54 C51 83.2(12) . . ?
C50 C54 H54A 111.6 . . ?
C53 C54 H54A 111.6 . . ?
C51 C54 H54A 75.0 . . ?
C50 C54 H54B 111.7 . . ?
C53 C54 H54B 111.6 . . ?
C51 C54 H54B 160.1 . . ?
H54A C54 H54B 109.4 . . ?
C56 C55 C56 107.7(16) 2 . ?
C56 C55 H55A 110.2 2 . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 2 . ?
C56 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
C55 C56 C57 105.6(14) . . ?
C55 C56 H56A 110.6 . . ?
C57 C56 H56A 110.6 . . ?
C55 C56 H56B 110.6 . . ?
C57 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C57 C57 C56 104(2) 2 . ?
C57 C57 H57A 110.9 2 . ?
C56 C57 H57A 110.9 . . ?
C57 C57 H57B 110.9 2 . ?
C56 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C58 110.8(18) . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 111.7(15) . . ?
C59 C60 H60A 109.2 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C60 C61 C62 99.9(12) . . ?
C60 C61 H61A 111.7 . . ?
C62 C61 H61A 111.8 . . ?
C60 C61 H61B 111.8 . . ?
C62 C61 H61B 111.9 . . ?
H61A C61 H61B 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C64 123(2) . 2 ?
C64 C63 H63A 106.5 . . ?
C64 C63 H63A 106.5 2 . ?
C64 C63 H63B 106.5 . . ?
C64 C63 H63B 106.5 2 . ?
H63A C63 H63B 106.5 . . ?
C63 C64 C65 113.2(16) . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C65 C64 H64B 108.9 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu O5 2.016(3) . ?
Lu O2 2.105(4) . ?
Lu O1 2.116(4) . ?
Lu O3 2.303(4) . ?
Lu O4 2.319(4) . ?
Lu S 2.8961(14) . ?
S C2 1.776(7) . ?
S C12 1.793(6) . ?
O1 C1 1.324(6) . ?
O2 C13 1.334(6) . ?
O3 C45 1.386(9) . ?
O3 C42 1.448(9) . ?
O4 C49 1.429(8) . ?
O4 C46 1.442(8) . ?
O5 C23 1.394(6) . ?
C1 C2 1.399(8) . ?
C1 C6 1.422(8) . ?
C2 C3 1.402(8) . ?
C3 C4 1.376(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(12) . ?
C4 C7 1.507(10) . ?
C5 C6 1.399(9) . ?
C5 H5 0.9500 . ?
C6 C8 1.517(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.523(10) . ?
C8 C9 1.541(10) . ?
C8 C10 1.543(9) . ?
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 C17 1.382(8) . ?
C12 C13 1.389(8) . ?
C13 C14 1.414(8) . ?
C14 C15 1.377(8) . ?
C14 C19 1.529(9) . ?
C15 C16 1.387(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(9) . ?
C16 C18 1.522(9) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.525(10) . ?
C19 C22 1.551(9) . ?
C19 C20 1.573(9) . ?
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 C24 1.533(7) . ?
C23 C36 1.534(7) . ?
C23 C30 1.549(7) . ?
C24 C25 1.371(8) . ?
C24 C29 1.391(8) . ?
C25 C26 1.385(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.374(8) . ?
C30 C31 1.386(8) . ?
C31 C32 1.387(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.353(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.386(8) . ?
C36 C41 1.393(8) . ?
C37 C38 1.395(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.429(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.502(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.464(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.482(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.400(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.441(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C54 1.508(19) . ?
C50 C51 1.521(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.592(19) . ?
C51 C54 1.93(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.607(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.574(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.523(13) 2 ?
C55 C56 1.523(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.534(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C57 1.53(2) 2 ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.540(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.481(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.544(17) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.542(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.448(13) . ?
C63 C64 1.448(13) 2 ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.520(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Lu S C2 61.0(8) . . . . ?
O2 Lu S C2 111.2(2) . . . . ?
O1 Lu S C2 5.7(2) . . . . ?
O3 Lu S C2 -158.9(2) . . . . ?
O4 Lu S C2 -81.0(2) . . . . ?
O5 Lu S C12 -43.2(8) . . . . ?
O2 Lu S C12 7.0(2) . . . . ?
O1 Lu S C12 -98.5(2) . . . . ?
O3 Lu S C12 96.9(2) . . . . ?
O4 Lu S C12 174.8(2) . . . . ?
O5 Lu O1 C1 177.8(5) . . . . ?
O2 Lu O1 C1 -76.7(5) . . . . ?
O3 Lu O1 C1 25.2(7) . . . . ?
O4 Lu O1 C1 78.4(5) . . . . ?
S Lu O1 C1 -9.6(5) . . . . ?
O5 Lu O2 C13 160.9(5) . . . . ?
O1 Lu O2 C13 54.5(5) . . . . ?
O3 Lu O2 C13 -98.5(5) . . . . ?
O4 Lu O2 C13 -42.2(7) . . . . ?
S Lu O2 C13 -12.3(4) . . . . ?
O5 Lu O3 C45 41.7(7) . . . . ?
O2 Lu O3 C45 -61.2(7) . . . . ?
O1 Lu O3 C45 -165.4(7) . . . . ?
O4 Lu O3 C45 139.9(7) . . . . ?
S Lu O3 C45 -132.6(7) . . . . ?
O5 Lu O3 C42 -161.4(7) . . . . ?
O2 Lu O3 C42 95.6(7) . . . . ?
O1 Lu O3 C42 -8.5(9) . . . . ?
O4 Lu O3 C42 -63.2(7) . . . . ?
S Lu O3 C42 24.3(7) . . . . ?
O5 Lu O4 C49 42.1(5) . . . . ?
O2 Lu O4 C49 -115.1(6) . . . . ?
O1 Lu O4 C49 145.6(5) . . . . ?
O3 Lu O4 C49 -56.7(5) . . . . ?
S Lu O4 C49 -143.3(5) . . . . ?
O5 Lu O4 C46 -127.5(6) . . . . ?
O2 Lu O4 C46 75.3(7) . . . . ?
O1 Lu O4 C46 -24.0(6) . . . . ?
O3 Lu O4 C46 133.7(6) . . . . ?
S Lu O4 C46 47.1(6) . . . . ?
O2 Lu O5 C23 -2.8(14) . . . . ?
O1 Lu O5 C23 98.8(14) . . . . ?
O3 Lu O5 C23 -93.8(14) . . . . ?
O4 Lu O5 C23 -173.1(14) . . . . ?
S Lu O5 C23 45.5(18) . . . . ?
Lu O1 C1 C2 9.9(8) . . . . ?
Lu O1 C1 C6 -169.8(4) . . . . ?
O1 C1 C2 C3 179.7(6) . . . . ?
C6 C1 C2 C3 -0.6(9) . . . . ?
O1 C1 C2 S -0.7(8) . . . . ?
C6 C1 C2 S 179.0(4) . . . . ?
C12 S C2 C1 90.8(5) . . . . ?
Lu S C2 C1 -4.5(5) . . . . ?
C12 S C2 C3 -89.6(5) . . . . ?
Lu S C2 C3 175.1(5) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
S C2 C3 C4 -179.2(6) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C2 C3 C4 C7 -179.2(7) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C7 C4 C5 C6 178.6(7) . . . . ?
C4 C5 C6 C1 0.6(10) . . . . ?
C4 C5 C6 C8 -178.8(7) . . . . ?
O1 C1 C6 C5 179.8(5) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
O1 C1 C6 C8 -0.8(9) . . . . ?
C2 C1 C6 C8 179.5(6) . . . . ?
C5 C6 C8 C11 -124.8(7) . . . . ?
C1 C6 C8 C11 55.8(9) . . . . ?
C5 C6 C8 C9 115.2(7) . . . . ?
C1 C6 C8 C9 -64.1(8) . . . . ?
C5 C6 C8 C10 -2.4(10) . . . . ?
C1 C6 C8 C10 178.2(6) . . . . ?
C2 S C12 C17 81.7(5) . . . . ?
Lu S C12 C17 177.3(5) . . . . ?
C2 S C12 C13 -100.5(5) . . . . ?
Lu S C12 C13 -4.9(5) . . . . ?
Lu O2 C13 C12 13.4(8) . . . . ?
Lu O2 C13 C14 -166.5(4) . . . . ?
C17 C12 C13 O2 175.7(5) . . . . ?
S C12 C13 O2 -2.0(8) . . . . ?
C17 C12 C13 C14 -4.4(9) . . . . ?
S C12 C13 C14 178.0(4) . . . . ?
O2 C13 C14 C15 -176.7(5) . . . . ?
C12 C13 C14 C15 3.3(8) . . . . ?
O2 C13 C14 C19 2.1(8) . . . . ?
C12 C13 C14 C19 -177.9(5) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C19 C14 C15 C16 -179.1(6) . . . . ?
C14 C15 C16 C17 -1.7(10) . . . . ?
C14 C15 C16 C18 179.7(6) . . . . ?
C15 C16 C17 C12 0.8(9) . . . . ?
C18 C16 C17 C12 179.4(6) . . . . ?
C13 C12 C17 C16 2.3(9) . . . . ?
S C12 C17 C16 180.0(5) . . . . ?
C15 C14 C19 C21 115.5(6) . . . . ?
C13 C14 C19 C21 -63.3(7) . . . . ?
C15 C14 C19 C22 -123.1(6) . . . . ?
C13 C14 C19 C22 58.1(8) . . . . ?
C15 C14 C19 C20 -5.7(9) . . . . ?
C13 C14 C19 C20 175.6(6) . . . . ?
Lu O5 C23 C24 -53.0(15) . . . . ?
Lu O5 C23 C36 -170.9(12) . . . . ?
Lu O5 C23 C30 67.6(15) . . . . ?
O5 C23 C24 C25 -21.6(7) . . . . ?
C36 C23 C24 C25 97.9(6) . . . . ?
C30 C23 C24 C25 -138.7(5) . . . . ?
O5 C23 C24 C29 157.9(5) . . . . ?
C36 C23 C24 C29 -82.6(6) . . . . ?
C30 C23 C24 C29 40.7(7) . . . . ?
C29 C24 C25 C26 1.3(8) . . . . ?
C23 C24 C25 C26 -179.2(5) . . . . ?
C24 C25 C26 C27 -1.5(9) . . . . ?
C25 C26 C27 C28 1.0(10) . . . . ?
C26 C27 C28 C29 -0.3(10) . . . . ?
C27 C28 C29 C24 0.1(10) . . . . ?
C25 C24 C29 C28 -0.6(8) . . . . ?
C23 C24 C29 C28 179.9(5) . . . . ?
O5 C23 C30 C35 98.4(6) . . . . ?
C24 C23 C30 C35 -142.0(5) . . . . ?
C36 C23 C30 C35 -21.6(7) . . . . ?
O5 C23 C30 C31 -74.4(6) . . . . ?
C24 C23 C30 C31 45.2(6) . . . . ?
C36 C23 C30 C31 165.6(5) . . . . ?
C35 C30 C31 C32 0.2(8) . . . . ?
C23 C30 C31 C32 173.4(5) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C31 C32 C33 C34 0.2(10) . . . . ?
C32 C33 C34 C35 0.2(10) . . . . ?
C31 C30 C35 C34 0.2(9) . . . . ?
C23 C30 C35 C34 -172.6(5) . . . . ?
C33 C34 C35 C30 -0.5(10) . . . . ?
O5 C23 C36 C37 11.8(7) . . . . ?
C24 C23 C36 C37 -107.7(6) . . . . ?
C30 C23 C36 C37 129.4(5) . . . . ?
O5 C23 C36 C41 -170.3(5) . . . . ?
C24 C23 C36 C41 70.2(7) . . . . ?
C30 C23 C36 C41 -52.7(7) . . . . ?
C41 C36 C37 C38 2.5(9) . . . . ?
C23 C36 C37 C38 -179.6(5) . . . . ?
C36 C37 C38 C39 -0.2(10) . . . . ?
C37 C38 C39 C40 -1.6(11) . . . . ?
C38 C39 C40 C41 1.2(12) . . . . ?
C39 C40 C41 C36 1.2(12) . . . . ?
C37 C36 C41 C40 -2.9(10) . . . . ?
C23 C36 C41 C40 179.1(6) . . . . ?
C45 O3 C42 C43 -18.4(12) . . . . ?
Lu O3 C42 C43 -178.1(6) . . . . ?
O3 C42 C43 C44 4.8(13) . . . . ?
C42 C43 C44 C45 9.7(13) . . . . ?
C42 O3 C45 C44 24.8(12) . . . . ?
Lu O3 C45 C44 -173.9(7) . . . . ?
C43 C44 C45 O3 -21.6(13) . . . . ?
C49 O4 C46 C47 2.7(10) . . . . ?
Lu O4 C46 C47 173.7(6) . . . . ?
O4 C46 C47 C48 -10.2(14) . . . . ?
C46 C47 C48 C49 13.8(18) . . . . ?
C46 O4 C49 C48 5.5(13) . . . . ?
Lu O4 C49 C48 -165.7(10) . . . . ?
C47 C48 C49 O4 -12.2(18) . . . . ?
C54 C50 C51 C52 -70(3) . . . . ?
C50 C51 C52 C53 42(5) . . . . ?
C54 C51 C52 C53 -4(4) . . . . ?
C51 C52 C53 C54 5(5) . . . . ?
C51 C50 C54 C53 72(3) . . . . ?
C52 C53 C54 C50 -52(5) . . . . ?
C52 C53 C54 C51 -4(4) . . . . ?
C52 C51 C54 C50 114(3) . . . . ?
C50 C51 C54 C53 -110(4) . . . . ?
C52 C51 C54 C53 4(4) . . . . ?
C56 C55 C56 C57 11(3) 2 . . . ?
C55 C56 C57 C57 -29(8) . . . 2 ?
C58 C59 C60 C61 -131(3) . . . . ?
C59 C60 C61 C62 -6(4) . . . . ?
C64 C63 C64 C65 -155(3) 2 . . . ?
