#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:29:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179330 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322791.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_4322791
loop_
_publ_author_name
'Jongseong Lee'
'Deborah Freedman'
'Jonathan H. Melman'
'Meggan Brewer'
'Lei Sun'
'T. J. Emge'
'F. H. Long'
'John G. Brennan'
_publ_contact_author             'John G. Brennan'
_publ_section_title
;
 Trivalent Lanthanide Chalcogenolates: Ln(SePh)3, Ln2(EPh)6, Ln4(SPh)12,
 and [Ln (EPh)3]n(E = S, Se). How Metal, Chalcogen, and Solvent Influence
 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2512
_journal_page_last               2519
_journal_paper_doi               10.1021/ic9716161
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         Sm4(SC6H5)12(OC4H8)4
_chemical_formula_sum            'C88 H92 O4 S12 Sm4'
_chemical_formula_weight         2199.74
_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(3)
_cell_angle_beta                 95.61(2)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            8
_cell_length_a                   27.780(7)
_cell_length_b                   14.177(6)
_cell_length_c                   44.949(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      12.0
_cell_volume                     17618(10)
_computing_cell_refinement       'CAD4 (Enraf Nonius)'
_computing_data_collection       'CAD4 (Enraf Nonius)'
_computing_data_reduction        'CAD4 (Enraf Nonius)'
_computing_molecular_graphics    'XPMA,ZORTEP (Zsolnai, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(5)
_diffrn_measured_fraction_theta_full 0.472
_diffrn_measured_fraction_theta_max 0.472
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       '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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            8850
_diffrn_reflns_theta_full        19.99
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_type   'numerical, Gaussian grid (SHELX76)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             8736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     1158
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.02P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0628
_refine_ls_wR_factor_ref         0.0678
_reflns_number_observed          5903
_reflns_number_total             8191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9716161_6.cif
_cod_data_source_block           smsphthf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322791
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.495523(16) 0.13763(3) 0.613910(11) 0.02032(14) Uani 1 d . . .
Sm2 Sm 0.636932(16) 0.09095(3) 0.644696(10) 0.01924(14) Uani 1 d . . .
Sm3 Sm 0.750151(16) -0.10205(3) 0.641851(11) 0.02066(14) Uani 1 d . . .
Sm4 Sm 0.866325(16) -0.21418(3) 0.603594(11) 0.02082(14) Uani 1 d . . .
S1 S 0.57985(8) 0.25089(16) 0.62711(5) 0.0231(6) Uani 1 d . . .
S2 S 0.57973(8) 0.07172(16) 0.58762(5) 0.0225(6) Uani 1 d . . .
S3 S 0.54621(8) 0.06304(16) 0.66669(5) 0.0227(6) Uani 1 d . . .
S4 S 0.64878(8) -0.10344(17) 0.62864(5) 0.0237(6) Uani 1 d . . .
S5 S 0.70769(8) -0.00308(16) 0.68797(5) 0.0236(6) Uani 1 d . . .
S6 S 0.72438(8) 0.08516(17) 0.62020(5) 0.0250(6) Uani 1 d . . .
S7 S 0.76418(8) -0.24010(17) 0.59835(5) 0.0252(6) Uani 1 d . . .
S8 S 0.84117(8) -0.17268(17) 0.66447(5) 0.0241(6) Uani 1 d . . .
S9 S 0.82867(8) -0.03456(17) 0.61073(5) 0.0232(6) Uani 1 d . . .
S10 S 0.40462(8) 0.12734(16) 0.63837(5) 0.0230(6) Uani 1 d . . .
S11 S 0.42222(8) 0.16946(17) 0.56621(5) 0.0258(6) Uani 1 d . . .
S12 S 0.46263(8) 0.33048(17) 0.61789(5) 0.0249(6) Uani 1 d . . .
C1 C 0.5731(3) 0.3457(6) 0.65213(18) 0.018(2) Uiso 1 d U . .
C2 C 0.5594(3) 0.3332(7) 0.6801(2) 0.028(2) Uani 1 d U . .
H2 H 0.5534 0.2726 0.6868 0.034 Uiso 1 calc R . .
C3 C 0.5541(3) 0.4108(7) 0.6992(2) 0.036(2) Uani 1 d U . .
H3 H 0.5446 0.4012 0.7182 0.043 Uiso 1 calc R . .
C4 C 0.5630(3) 0.5005(7) 0.6896(2) 0.036(2) Uani 1 d U . .
H4 H 0.5604 0.5519 0.7022 0.043 Uiso 1 calc R . .
C5 C 0.5756(3) 0.5133(7) 0.6612(2) 0.037(2) Uani 1 d U . .
H5 H 0.5804 0.5741 0.6542 0.044 Uiso 1 calc R . .
C6 C 0.5815(3) 0.4367(6) 0.6425(2) 0.028(2) Uani 1 d U . .
H6 H 0.5911 0.4465 0.6235 0.033 Uiso 1 calc R . .
C7 C 0.5883(3) 0.1557(6) 0.5594(2) 0.029(2) Uiso 1 d U . .
C8 C 0.5516(3) 0.1712(7) 0.5364(2) 0.038(2) Uani 1 d U . .
H8 H 0.5228 0.1375 0.5361 0.045 Uiso 1 calc R . .
C9 C 0.5573(4) 0.2353(7) 0.5142(2) 0.045(2) Uani 1 d U . .
H9 H 0.5320 0.2460 0.4994 0.054 Uiso 1 calc R . .
C10 C 0.5994(4) 0.2834(8) 0.5135(2) 0.052(2) Uani 1 d U . .
H10 H 0.6030 0.3263 0.4982 0.063 Uiso 1 calc R . .
C11 C 0.6364(4) 0.2684(8) 0.5353(2) 0.050(2) Uani 1 d U . .
H11 H 0.6651 0.3020 0.5349 0.060 Uiso 1 calc R . .
C12 C 0.6317(4) 0.2032(7) 0.5582(2) 0.043(2) Uani 1 d U . .
H12 H 0.6576 0.1918 0.5725 0.052 Uiso 1 calc R . .
C13 C 0.5236(3) -0.0479(6) 0.67775(19) 0.025(2) Uiso 1 d U . .
C14 C 0.5323(3) -0.1314(7) 0.6636(2) 0.031(2) Uani 1 d U . .
H14 H 0.5513 -0.1316 0.6477 0.037 Uiso 1 calc R . .
C15 C 0.5130(3) -0.2140(7) 0.6729(2) 0.036(2) Uani 1 d U . .
H15 H 0.5183 -0.2701 0.6629 0.044 Uiso 1 calc R . .
C16 C 0.4856(3) -0.2139(8) 0.6970(2) 0.041(2) Uani 1 d U . .
H16 H 0.4722 -0.2699 0.7031 0.049 Uiso 1 calc R . .
C17 C 0.4783(3) -0.1337(7) 0.7116(2) 0.040(2) Uani 1 d U . .
H17 H 0.4605 -0.1348 0.7281 0.048 Uiso 1 calc R . .
C18 C 0.4970(3) -0.0490(7) 0.7024(2) 0.035(2) Uani 1 d U . .
H18 H 0.4918 0.0065 0.7126 0.042 Uiso 1 calc R . .
C19 C 0.6276(3) -0.1532(7) 0.5940(2) 0.035(2) Uiso 1 d U . .
C20 C 0.6393(4) -0.1208(7) 0.5677(2) 0.047(2) Uani 1 d U . .
H20 H 0.6597 -0.0688 0.5673 0.057 Uiso 1 calc R . .
C21 C 0.5907(4) -0.2401(9) 0.5432(3) 0.065(3) Uani 1 d U . .
H21 H 0.5771 -0.2679 0.5256 0.077 Uiso 1 calc R . .
C22 C 0.5788(4) -0.2769(9) 0.5684(3) 0.066(3) Uani 1 d U . .
H22 H 0.5596 -0.3305 0.5686 0.079 Uiso 1 calc R . .
C23 C 0.6209(4) -0.1655(8) 0.5402(3) 0.062(3) Uani 1 d U . .
H23 H 0.6290 -0.1449 0.5216 0.074 Uiso 1 calc R . .
C24 C 0.5964(4) -0.2320(7) 0.5945(3) 0.052(2) Uani 1 d U . .
H24 H 0.5876 -0.2539 0.6127 0.062 Uiso 1 calc R . .
C25 C 0.6827(3) -0.0700(6) 0.71553(19) 0.023(2) Uiso 1 d U . .
C26 C 0.7058(3) -0.0768(6) 0.74468(19) 0.032(2) Uani 1 d U . .
H26 H 0.7354 -0.0468 0.7494 0.038 Uiso 1 calc R . .
C27 C 0.6851(3) -0.1276(7) 0.7664(2) 0.037(2) Uani 1 d U . .
H27 H 0.7011 -0.1319 0.7856 0.044 Uiso 1 calc R . .
C28 C 0.6409(3) -0.1724(7) 0.7602(2) 0.043(2) Uani 1 d U . .
H28 H 0.6270 -0.2061 0.7749 0.051 Uiso 1 calc R . .
C29 C 0.6183(3) -0.1657(7) 0.7319(2) 0.036(2) Uani 1 d U . .
H29 H 0.5887 -0.1958 0.7275 0.043 Uiso 1 calc R . .
C30 C 0.6378(3) -0.1161(6) 0.7100(2) 0.029(2) Uani 1 d U . .
H30 H 0.6211 -0.1126 0.6911 0.035 Uiso 1 calc R . .
C31 C 0.7707(3) 0.1685(6) 0.6326(2) 0.026(2) Uiso 1 d U . .
C32 C 0.8010(3) 0.1497(7) 0.65807(19) 0.029(2) Uani 1 d U . .
H32 H 0.7962 0.0963 0.6694 0.034 Uiso 1 calc R . .
C33 C 0.8390(3) 0.2120(7) 0.6666(2) 0.040(2) Uani 1 d U . .
H33 H 0.8599 0.1990 0.6836 0.048 Uiso 1 calc R . .
C34 C 0.8456(3) 0.2913(7) 0.6505(2) 0.040(2) Uani 1 d U . .
H34 H 0.8703 0.3336 0.6566 0.048 Uiso 1 calc R . .
C35 C 0.8159(3) 0.3072(7) 0.6258(2) 0.043(2) Uani 1 d U . .
H35 H 0.8210 0.3608 0.6146 0.051 Uiso 1 calc R . .
C36 C 0.7775(3) 0.2475(6) 0.6157(2) 0.034(2) Uani 1 d U . .
H36 H 0.7575 0.2606 0.5984 0.041 Uiso 1 calc R . .
C37 C 0.7387(3) -0.3552(6) 0.60181(19) 0.021(2) Uiso 1 d U . .
C38 C 0.6980(3) -0.3774(7) 0.5834(2) 0.031(2) Uani 1 d U . .
H38 H 0.6843 -0.3330 0.5699 0.037 Uiso 1 calc R . .
C39 C 0.6770(4) -0.4678(7) 0.5850(2) 0.040(2) Uani 1 d U . .
H39 H 0.6501 -0.4838 0.5720 0.048 Uiso 1 calc R . .
C40 C 0.6962(3) -0.5317(7) 0.6057(2) 0.038(2) Uani 1 d U . .
H40 H 0.6822 -0.5909 0.6071 0.046 Uiso 1 calc R . .
C41 C 0.7367(3) -0.5074(7) 0.6245(2) 0.036(2) Uani 1 d U . .
H41 H 0.7496 -0.5504 0.6387 0.044 Uiso 1 calc R . .
C42 C 0.7585(3) -0.4197(6) 0.6225(2) 0.029(2) Uani 1 d U . .
H42 H 0.7861 -0.4046 0.6349 0.035 Uiso 1 calc R . .
C43 C 0.8673(3) -0.0799(6) 0.68708(18) 0.021(2) Uiso 1 d U . .
C44 C 0.9132(3) -0.0432(7) 0.6832(2) 0.032(2) Uani 1 d U . .
H44 H 0.9297 -0.0652 0.6676 0.038 Uiso 1 calc R . .
C45 C 0.9342(4) 0.0245(7) 0.7020(2) 0.040(2) Uani 1 d U . .
H45 H 0.9646 0.0480 0.6989 0.048 Uiso 1 calc R . .
C46 C 0.9102(3) 0.0583(7) 0.7257(2) 0.038(2) Uani 1 d U . .
H46 H 0.9243 0.1042 0.7385 0.045 Uiso 1 calc R . .
C47 C 0.8656(3) 0.0226(7) 0.7296(2) 0.038(2) Uani 1 d U . .
H47 H 0.8492 0.0443 0.7454 0.045 Uiso 1 calc R . .
C48 C 0.8446(3) -0.0452(6) 0.71056(19) 0.027(2) Uani 1 d U . .
H48 H 0.8142 -0.0681 0.7137 0.032 Uiso 1 calc R . .
C49 C 0.8125(3) 0.0334(7) 0.5784(2) 0.029(2) Uiso 1 d U . .
C50 C 0.8377(3) 0.1142(6) 0.5729(2) 0.034(2) Uani 1 d U . .
H50 H 0.8645 0.1308 0.5859 0.041 Uiso 1 calc R . .
C51 C 0.8243(4) 0.1707(7) 0.5487(2) 0.045(2) Uani 1 d U . .
H51 H 0.8414 0.2258 0.5457 0.054 Uiso 1 calc R . .
C52 C 0.7859(4) 0.1459(8) 0.5290(2) 0.051(2) Uani 1 d U . .
H52 H 0.7772 0.1841 0.5125 0.061 Uiso 1 calc R . .
C53 C 0.7598(4) 0.0654(7) 0.5332(2) 0.046(2) Uani 1 d U . .
H53 H 0.7332 0.0496 0.5200 0.055 Uiso 1 calc R . .
C54 C 0.7741(3) 0.0080(7) 0.5575(2) 0.036(2) Uani 1 d U . .
H54 H 0.7578 -0.0484 0.5600 0.043 Uiso 1 calc R . .
C55 C 0.4120(3) 0.1375(6) 0.67778(19) 0.023(2) Uiso 1 d U . .
C56 C 0.3897(3) 0.0741(7) 0.6956(2) 0.035(2) Uani 1 d U . .
H56 H 0.3695 0.0275 0.6868 0.042 Uiso 1 calc R . .
C57 C 0.3977(3) 0.0805(7) 0.7269(2) 0.042(2) Uani 1 d U . .
H57 H 0.3830 0.0380 0.7389 0.050 Uiso 1 calc R . .
C58 C 0.4274(3) 0.1504(8) 0.7396(2) 0.044(2) Uani 1 d U . .
H58 H 0.4333 0.1545 0.7602 0.053 Uiso 1 calc R . .
C59 C 0.4481(3) 0.2138(7) 0.7217(2) 0.038(2) Uani 1 d U . .
H59 H 0.4672 0.2619 0.7306 0.046 Uiso 1 calc R . .
C60 C 0.4417(3) 0.2085(7) 0.6915(2) 0.031(2) Uani 1 d U . .
H60 H 0.4569 0.2515 0.6799 0.037 Uiso 1 calc R . .
C61 C 0.3859(3) 0.0737(6) 0.5529(2) 0.027(2) Uiso 1 d U . .
C62 C 0.3954(3) 0.0258(7) 0.5269(2) 0.038(2) Uani 1 d U . .
H62 H 0.4223 0.0424 0.5173 0.045 Uiso 1 calc R . .
C63 C 0.3653(4) -0.0460(8) 0.5152(2) 0.050(2) Uani 1 d U . .
H63 H 0.3717 -0.0757 0.4975 0.060 Uiso 1 calc R . .
C64 C 0.3268(4) -0.0728(8) 0.5293(2) 0.050(2) Uani 1 d U . .
H64 H 0.3076 -0.1226 0.5217 0.060 Uiso 1 calc R . .
C65 C 0.3155(4) -0.0273(7) 0.5549(2) 0.045(2) Uani 1 d U . .
H65 H 0.2887 -0.0445 0.5645 0.054 Uiso 1 calc R . .
C66 C 0.3457(3) 0.0444(7) 0.5657(2) 0.036(2) Uani 1 d U . .
H66 H 0.3383 0.0753 0.5829 0.044 Uiso 1 calc R . .
C67 C 0.4772(3) 0.4122(7) 0.59027(19) 0.025(2) Uiso 1 d U . .
C68 C 0.5055(3) 0.3897(7) 0.5677(2) 0.032(2) Uani 1 d U . .
H68 H 0.5193 0.3300 0.5672 0.039 Uiso 1 calc R . .
C69 C 0.5135(3) 0.4547(7) 0.5459(2) 0.039(2) Uani 1 d U . .
H69 H 0.5335 0.4388 0.5312 0.047 Uiso 1 calc R . .
C70 C 0.4928(3) 0.5416(7) 0.5455(2) 0.037(2) Uani 1 d U . .
H70 H 0.4970 0.5837 0.5301 0.045 Uiso 1 calc R . .
C71 C 0.4658(4) 0.5660(7) 0.5680(2) 0.044(2) Uani 1 d U . .
H71 H 0.4524 0.6261 0.5683 0.053 Uiso 1 calc R . .
C72 C 0.4579(3) 0.5025(7) 0.5908(2) 0.037(2) Uani 1 d U . .
H72 H 0.4398 0.5205 0.6062 0.044 Uiso 1 calc R . .
O1 O 0.47418(19) -0.0276(4) 0.60026(13) 0.0278(14) Uani 1 d U . .
C73 C 0.4887(3) -0.0763(6) 0.57356(19) 0.025(2) Uiso 1 d U . .
H73A H 0.5224 -0.0950 0.5766 0.030 Uiso 1 calc R . .
H73B H 0.4843 -0.0353 0.5562 0.030 Uiso 1 calc R . .
C74 C 0.4563(3) -0.1618(6) 0.5693(2) 0.032(2) Uani 1 d U . .
H74A H 0.4272 -0.1476 0.5564 0.039 Uiso 1 calc R . .
H74B H 0.4730 -0.2139 0.5608 0.039 Uiso 1 calc R . .
C75 C 0.4447(3) -0.1841(6) 0.6006(2) 0.031(2) Uani 1 d U . .
H75A H 0.4151 -0.2204 0.6005 0.038 Uiso 1 calc R . .
H75B H 0.4709 -0.2184 0.6117 0.038 Uiso 1 calc R . .
C76 C 0.4390(3) -0.0870(6) 0.6135(2) 0.0306(19) Uani 1 d U . .
H76A H 0.4064 -0.0637 0.6084 0.037 Uiso 1 calc R . .
H76B H 0.4455 -0.0882 0.6351 0.037 Uiso 1 calc R . .
O2 O 0.6668(2) 0.2103(4) 0.68016(13) 0.0286(14) Uani 1 d U . .
C77 C 0.6651(4) 0.2065(7) 0.7118(2) 0.043(2) Uani 1 d U . .
H77A H 0.6856 0.1555 0.7200 0.052 Uiso 1 calc R . .
H77B H 0.6323 0.1937 0.7162 0.052 Uiso 1 calc R . .
C78 C 0.6814(4) 0.2947(7) 0.7256(2) 0.047(2) Uani 1 d U . .
H78A H 0.7124 0.2868 0.7372 0.056 Uiso 1 calc R . .
H78B H 0.6581 0.3182 0.7385 0.056 Uiso 1 calc R . .
C79 C 0.6858(3) 0.3614(6) 0.6994(2) 0.035(2) Uani 1 d U . .
H79A H 0.6568 0.3992 0.6954 0.042 Uiso 1 calc R . .
H79B H 0.7134 0.4029 0.7033 0.042 Uiso 1 calc R . .
C80 C 0.6922(3) 0.2961(6) 0.6743(2) 0.0309(19) Uani 1 d U . .
H80A H 0.6789 0.3236 0.6555 0.037 Uiso 1 calc R . .
H80B H 0.7262 0.2832 0.6732 0.037 Uiso 1 calc R . .
O3 O 0.7280(2) -0.2411(4) 0.67240(13) 0.0279(14) Uani 1 d U . .
C81 C 0.7549(3) -0.2688(7) 0.7002(2) 0.039(2) Uani 1 d U . .
H81A H 0.7625 -0.2138 0.7127 0.046 Uiso 1 calc R . .
H81B H 0.7849 -0.2992 0.6964 0.046 Uiso 1 calc R . .
C82 C 0.7243(4) -0.3347(7) 0.7154(2) 0.051(2) Uani 1 d U . .
H82A H 0.7046 -0.3012 0.7286 0.061 Uiso 1 calc R . .
H82B H 0.7439 -0.3811 0.7269 0.061 Uiso 1 calc R . .
C83 C 0.6935(4) -0.3806(7) 0.6901(2) 0.041(2) Uani 1 d U . .
H83A H 0.6632 -0.4028 0.6965 0.050 Uiso 1 calc R . .
H83B H 0.7102 -0.4330 0.6818 0.050 Uiso 1 calc R . .
C84 C 0.6852(3) -0.3007(6) 0.6676(2) 0.032(2) Uani 1 d U . .
H84A H 0.6816 -0.3252 0.6473 0.038 Uiso 1 calc R . .
H84B H 0.6563 -0.2654 0.6709 0.038 Uiso 1 calc R . .
O4 O 0.8441(2) -0.1682(4) 0.55088(13) 0.0295(14) Uani 1 d U . .
C85 C 0.8156(3) -0.2251(7) 0.52862(19) 0.035(2) Uani 1 d U . .
H85A H 0.7856 -0.2454 0.5360 0.043 Uiso 1 calc R . .
H85B H 0.8336 -0.2802 0.5233 0.043 Uiso 1 calc R . .
C86 C 0.8059(3) -0.1605(7) 0.5025(2) 0.045(2) Uani 1 d U . .
H86A H 0.7750 -0.1289 0.5032 0.054 Uiso 1 calc R . .
H86B H 0.8053 -0.1954 0.4839 0.054 Uiso 1 calc R . .
C87 C 0.8469(3) -0.0894(7) 0.5050(2) 0.045(2) Uani 1 d U . .
H87A H 0.8346 -0.0254 0.5051 0.054 Uiso 1 calc R . .
H87B H 0.8668 -0.0962 0.4885 0.054 Uiso 1 calc R . .
C88 C 0.8756(3) -0.1130(7) 0.5346(2) 0.038(2) Uani 1 d U . .
H88A H 0.9044 -0.1485 0.5313 0.046 Uiso 1 calc R . .
H88B H 0.8851 -0.0558 0.5455 0.046 Uiso 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'
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'
Sm Sm -0.1638 3.4418 '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
O1 Sm1 S3 86.68(14) . . ?
O1 Sm1 S11 80.04(14) . . ?
S3 Sm1 S11 161.43(7) . . ?
O1 Sm1 S1 139.00(13) . . ?
S3 Sm1 S1 72.91(7) . . ?
S11 Sm1 S1 125.44(7) . . ?
O1 Sm1 S10 81.25(14) . . ?
S3 Sm1 S10 92.54(7) . . ?
S11 Sm1 S10 72.75(7) . . ?
S1 Sm1 S10 133.44(7) . . ?
O1 Sm1 S2 77.05(14) . . ?
S3 Sm1 S2 82.28(7) . . ?
S11 Sm1 S2 107.03(7) . . ?
S1 Sm1 S2 65.44(7) . . ?
S10 Sm1 S2 157.93(7) . . ?
O1 Sm1 S12 147.02(13) . . ?
S3 Sm1 S12 115.70(7) . . ?
S11 Sm1 S12 71.92(7) . . ?
S1 Sm1 S12 73.34(7) . . ?
S10 Sm1 S12 74.21(7) . . ?
S2 Sm1 S12 127.33(7) . . ?
O1 Sm1 Sm2 97.44(13) . . ?
S3 Sm1 Sm2 43.62(5) . . ?
S11 Sm1 Sm2 150.91(5) . . ?
S1 Sm1 Sm2 43.86(5) . . ?
S10 Sm1 Sm2 135.89(5) . . ?
S2 Sm1 Sm2 45.08(5) . . ?
S12 Sm1 Sm2 115.51(5) . . ?
O2 Sm2 S6 91.42(15) . . ?
O2 Sm2 S3 97.37(15) . . ?
S6 Sm2 S3 169.86(7) . . ?
O2 Sm2 S1 76.75(15) . . ?
S6 Sm2 S1 113.71(7) . . ?
S3 Sm2 S1 73.48(7) . . ?
O2 Sm2 S4 142.79(14) . . ?
S6 Sm2 S4 75.23(7) . . ?
S3 Sm2 S4 94.68(7) . . ?
S1 Sm2 S4 140.46(7) . . ?
O2 Sm2 S2 140.74(15) . . ?
S6 Sm2 S2 94.12(7) . . ?
S3 Sm2 S2 82.28(7) . . ?
S1 Sm2 S2 65.46(7) . . ?
S4 Sm2 S2 75.74(7) . . ?
O2 Sm2 S5 73.56(15) . . ?
S6 Sm2 S5 72.18(7) . . ?
S3 Sm2 S5 105.44(7) . . ?
S1 Sm2 S5 149.90(7) . . ?
S4 Sm2 S5 69.31(7) . . ?
S2 Sm2 S5 144.63(7) . . ?
O2 Sm2 Sm1 111.53(14) . . ?
S6 Sm2 Sm1 136.26(5) . . ?
S3 Sm2 Sm1 43.97(5) . . ?
S1 Sm2 Sm1 44.23(5) . . ?
S4 Sm2 Sm1 101.53(5) . . ?
S2 Sm2 Sm1 44.73(5) . . ?
S5 Sm2 Sm1 148.61(5) . . ?
O3 Sm3 S8 77.45(14) . . ?
O3 Sm3 S7 83.81(14) . . ?
S8 Sm3 S7 79.83(7) . . ?
O3 Sm3 S4 79.46(14) . . ?
S8 Sm3 S4 156.40(7) . . ?
S7 Sm3 S4 92.98(7) . . ?
O3 Sm3 S5 81.27(14) . . ?
S8 Sm3 S5 109.46(7) . . ?
S7 Sm3 S5 160.08(7) . . ?
S4 Sm3 S5 71.41(7) . . ?
O3 Sm3 S9 140.04(14) . . ?
S8 Sm3 S9 66.16(7) . . ?
S7 Sm3 S9 74.35(7) . . ?
S4 Sm3 S9 133.70(7) . . ?
S5 Sm3 S9 125.36(7) . . ?
O3 Sm3 S6 146.92(14) . . ?
S8 Sm3 S6 129.18(7) . . ?
S7 Sm3 S6 116.74(7) . . ?
S4 Sm3 S6 74.12(7) . . ?
S5 Sm3 S6 71.75(7) . . ?
S9 Sm3 S6 72.83(7) . . ?
O4 Sm4 S12 107.91(14) . 3_545 ?
O4 Sm4 S9 78.92(15) . . ?
S12 Sm4 S9 97.46(7) 3_545 . ?
O4 Sm4 S7 78.54(14) . . ?
S12 Sm4 S7 169.41(7) 3_545 . ?
S9 Sm4 S7 75.22(7) . . ?
O4 Sm4 S10 140.25(14) . 3_545 ?
S12 Sm4 S10 75.80(7) 3_545 3_545 ?
S9 Sm4 S10 140.72(7) . 3_545 ?
S7 Sm4 S10 104.85(7) . 3_545 ?
O4 Sm4 S11 72.20(14) . 3_545 ?
S12 Sm4 S11 72.84(7) 3_545 3_545 ?
S9 Sm4 S11 144.39(7) . 3_545 ?
S7 Sm4 S11 117.56(7) . 3_545 ?
S10 Sm4 S11 71.43(7) 3_545 3_545 ?
O4 Sm4 S8 140.85(14) . . ?
S12 Sm4 S8 92.89(7) 3_545 . ?
S9 Sm4 S8 65.46(7) . . ?
S7 Sm4 S8 77.17(7) . . ?
S10 Sm4 S8 76.14(7) 3_545 . ?
S11 Sm4 S8 146.85(7) 3_545 . ?
C1 S1 Sm2 121.4(3) . . ?
C1 S1 Sm1 115.0(3) . . ?
Sm2 S1 Sm1 91.91(7) . . ?
C7 S2 Sm1 104.3(3) . . ?
C7 S2 Sm2 118.1(3) . . ?
Sm1 S2 Sm2 90.20(7) . . ?
C13 S3 Sm2 124.9(3) . . ?
C13 S3 Sm1 113.7(3) . . ?
Sm2 S3 Sm1 92.41(7) . . ?
C19 S4 Sm3 115.5(3) . . ?
C19 S4 Sm2 124.8(3) . . ?
Sm3 S4 Sm2 94.41(7) . . ?
C25 S5 Sm3 117.8(3) . . ?
C25 S5 Sm2 115.2(3) . . ?
Sm3 S5 Sm2 92.26(7) . . ?
C31 S6 Sm2 119.2(3) . . ?
C31 S6 Sm3 110.7(3) . . ?
Sm2 S6 Sm3 95.25(8) . . ?
C37 S7 Sm3 119.3(3) . . ?
C37 S7 Sm4 120.6(3) . . ?
Sm3 S7 Sm4 93.28(7) . . ?
C43 S8 Sm3 104.2(3) . . ?
C43 S8 Sm4 124.0(3) . . ?
Sm3 S8 Sm4 91.25(7) . . ?
C49 S9 Sm4 118.2(3) . . ?
C49 S9 Sm3 116.0(3) . . ?
Sm4 S9 Sm3 93.63(8) . . ?
C55 S10 Sm1 111.1(3) . . ?
C55 S10 Sm4 118.7(3) . 3_455 ?
Sm1 S10 Sm4 92.57(7) . 3_455 ?
C61 S11 Sm1 118.6(3) . . ?
C61 S11 Sm4 108.3(3) . 3_455 ?
Sm1 S11 Sm4 92.17(7) . 3_455 ?
C67 S12 Sm4 105.6(3) . 3_455 ?
C67 S12 Sm1 118.6(3) . . ?
Sm4 S12 Sm1 94.22(8) 3_455 . ?
C2 C1 C6 118.7(8) . . ?
C2 C1 S1 122.9(7) . . ?
C6 C1 S1 118.4(7) . . ?
C1 C2 C3 121.0(9) . . ?
C4 C3 C2 120.0(9) . . ?
C5 C4 C3 119.0(10) . . ?
C4 C5 C6 121.0(10) . . ?
C1 C6 C5 120.4(9) . . ?
C12 C7 C8 117.8(9) . . ?
C12 C7 S2 122.2(7) . . ?
C8 C7 S2 119.8(7) . . ?
C9 C8 C7 121.1(10) . . ?
C10 C9 C8 120.8(11) . . ?
C9 C10 C11 119.7(11) . . ?
C10 C11 C12 120.7(11) . . ?
C7 C12 C11 119.7(10) . . ?
C14 C13 C18 119.2(9) . . ?
C14 C13 S3 123.3(7) . . ?
C18 C13 S3 117.5(7) . . ?
C15 C14 C13 120.4(9) . . ?
C14 C15 C16 119.8(10) . . ?
C17 C16 C15 120.6(10) . . ?
C16 C17 C18 120.5(9) . . ?
C17 C18 C13 119.5(9) . . ?
C20 C19 C24 119.2(10) . . ?
C20 C19 S4 123.7(8) . . ?
C24 C19 S4 117.1(8) . . ?
C19 C20 C23 120.8(11) . . ?
C22 C21 C23 126.8(13) . . ?
C21 C22 C24 116.8(13) . . ?
C21 C23 C20 115.2(12) . . ?
C22 C24 C19 121.0(11) . . ?
C26 C25 C30 116.7(8) . . ?
C26 C25 S5 121.2(7) . . ?
C30 C25 S5 122.1(7) . . ?
C27 C26 C25 120.6(9) . . ?
C26 C27 C28 121.0(9) . . ?
C29 C28 C27 118.5(9) . . ?
C28 C29 C30 121.9(9) . . ?
C29 C30 C25 121.3(9) . . ?
C36 C31 C32 120.6(9) . . ?
C36 C31 S6 119.9(7) . . ?
C32 C31 S6 119.4(7) . . ?
C31 C32 C33 119.3(9) . . ?
C34 C33 C32 120.8(10) . . ?
C35 C34 C33 118.5(10) . . ?
C34 C35 C36 123.7(10) . . ?
C31 C36 C35 117.1(9) . . ?
C38 C37 C42 120.4(9) . . ?
C38 C37 S7 117.7(7) . . ?
C42 C37 S7 121.9(7) . . ?
C37 C38 C39 119.8(9) . . ?
C40 C39 C38 120.0(10) . . ?
C39 C40 C41 119.3(10) . . ?
C40 C41 C42 121.1(10) . . ?
C37 C42 C41 119.4(9) . . ?
C48 C43 C44 117.0(8) . . ?
C48 C43 S8 120.9(7) . . ?
C44 C43 S8 122.0(7) . . ?
C45 C44 C43 121.4(9) . . ?
C44 C45 C46 120.2(9) . . ?
C47 C46 C45 118.7(9) . . ?
C46 C47 C48 120.6(9) . . ?
C43 C48 C47 122.1(9) . . ?
C50 C49 C54 117.5(9) . . ?
C50 C49 S9 120.6(7) . . ?
C54 C49 S9 121.9(7) . . ?
C51 C50 C49 121.6(10) . . ?
C52 C51 C50 119.9(10) . . ?
C51 C52 C53 120.9(10) . . ?
C52 C53 C54 118.8(10) . . ?
C53 C54 C49 121.2(10) . . ?
C56 C55 C60 119.2(8) . . ?
C56 C55 S10 120.6(7) . . ?
C60 C55 S10 120.2(7) . . ?
C55 C56 C57 119.9(9) . . ?
C58 C57 C56 119.4(10) . . ?
C59 C58 C57 119.9(10) . . ?
C60 C59 C58 122.0(10) . . ?
C59 C60 C55 119.5(9) . . ?
C66 C61 C62 115.5(9) . . ?
C66 C61 S11 123.7(7) . . ?
C62 C61 S11 120.7(7) . . ?
C63 C62 C61 121.2(10) . . ?
C64 C63 C62 120.2(11) . . ?
C63 C64 C65 121.0(11) . . ?
C66 C65 C64 117.2(10) . . ?
C61 C66 C65 124.9(10) . . ?
C68 C67 C72 118.4(9) . . ?
C68 C67 S12 123.2(7) . . ?
C72 C67 S12 118.3(7) . . ?
C69 C68 C67 120.7(9) . . ?
C70 C69 C68 121.2(9) . . ?
C69 C70 C71 118.9(10) . . ?
C70 C71 C72 121.3(10) . . ?
C67 C72 C71 119.5(9) . . ?
C76 O1 C73 108.0(6) . . ?
C76 O1 Sm1 126.7(5) . . ?
C73 O1 Sm1 124.5(5) . . ?
O1 C73 C74 105.8(7) . . ?
C75 C74 C73 103.2(7) . . ?
C76 C75 C74 102.0(7) . . ?
O1 C76 C75 105.6(7) . . ?
C77 O2 C80 106.1(7) . . ?
C77 O2 Sm2 126.0(5) . . ?
C80 O2 Sm2 127.8(5) . . ?
O2 C77 C78 110.7(8) . . ?
C77 C78 C79 104.6(8) . . ?
C80 C79 C78 102.9(8) . . ?
O2 C80 C79 106.9(7) . . ?
C81 O3 C84 108.5(6) . . ?
C81 O3 Sm3 123.5(5) . . ?
C84 O3 Sm3 127.8(5) . . ?
O3 C81 C82 107.4(7) . . ?
C81 C82 C83 103.7(8) . . ?
C82 C83 C84 102.7(8) . . ?
O3 C84 C83 105.2(7) . . ?
C88 O4 C85 105.7(6) . . ?
C88 O4 Sm4 121.8(5) . . ?
C85 O4 Sm4 125.4(5) . . ?
O4 C85 C86 104.2(8) . . ?
C85 C86 C87 105.9(8) . . ?
C86 C87 C88 104.0(8) . . ?
O4 C88 C87 106.0(7) . . ?
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
Sm1 O1 2.479(6) . ?
Sm1 S3 2.842(2) . ?
Sm1 S11 2.845(2) . ?
Sm1 S1 2.854(2) . ?
Sm1 S10 2.855(2) . ?
Sm1 S2 2.878(2) . ?
Sm1 S12 2.894(3) . ?
Sm1 Sm2 4.0892(12) . ?
Sm2 O2 2.415(6) . ?
Sm2 S6 2.765(2) . ?
Sm2 S3 2.824(2) . ?
Sm2 S1 2.835(3) . ?
Sm2 S4 2.876(3) . ?
Sm2 S2 2.895(2) . ?
Sm2 S5 2.946(2) . ?
Sm3 O3 2.513(6) . ?
Sm3 S8 2.816(2) . ?
Sm3 S7 2.820(3) . ?
Sm3 S4 2.821(2) . ?
Sm3 S5 2.852(2) . ?
Sm3 S9 2.868(2) . ?
Sm3 S6 2.893(3) . ?
Sm4 O4 2.477(6) . ?
Sm4 S12 2.763(2) 3_545 ?
Sm4 S9 2.783(3) . ?
Sm4 S7 2.848(2) . ?
Sm4 S10 2.881(3) 3_545 ?
Sm4 S11 2.910(3) 3_545 ?
Sm4 S8 2.949(2) . ?
S1 C1 1.775(9) . ?
S2 C7 1.771(9) . ?
S3 C13 1.782(9) . ?
S4 C19 1.758(10) . ?
S5 C25 1.757(9) . ?
S6 C31 1.795(9) . ?
S7 C37 1.792(9) . ?
S8 C43 1.774(9) . ?
S9 C49 1.763(9) . ?
S10 C55 1.769(9) . ?
S10 Sm4 2.881(3) 3_455 ?
S11 C61 1.761(9) . ?
S11 Sm4 2.910(3) 3_455 ?
S12 C67 1.774(9) . ?
S12 Sm4 2.763(2) 3_455 ?
C1 C2 1.361(11) . ?
C1 C6 1.388(12) . ?
C2 C3 1.412(12) . ?
C3 C4 1.372(13) . ?
C4 C5 1.371(12) . ?
C5 C6 1.390(12) . ?
C7 C12 1.389(12) . ?
C7 C8 1.397(12) . ?
C8 C9 1.370(12) . ?
C9 C10 1.356(13) . ?
C10 C11 1.368(13) . ?
C11 C12 1.398(13) . ?
C13 C14 1.375(12) . ?
C13 C18 1.391(11) . ?
C14 C15 1.369(12) . ?
C15 C16 1.385(12) . ?
C16 C17 1.338(13) . ?
C17 C18 1.388(12) . ?
C19 C20 1.337(12) . ?
C19 C24 1.415(13) . ?
C20 C23 1.441(14) . ?
C21 C22 1.319(15) . ?
C21 C23 1.365(15) . ?
C22 C24 1.382(14) . ?
C25 C26 1.406(11) . ?
C25 C30 1.407(11) . ?
C26 C27 1.385(12) . ?
C27 C28 1.387(12) . ?
C28 C29 1.362(12) . ?
C29 C30 1.365(12) . ?
C31 C36 1.375(12) . ?
C31 C32 1.379(11) . ?
C32 C33 1.401(12) . ?
C33 C34 1.360(13) . ?
C34 C35 1.338(12) . ?
C35 C36 1.402(13) . ?
C37 C38 1.371(11) . ?
C37 C42 1.377(11) . ?
C38 C39 1.413(12) . ?
C39 C40 1.370(12) . ?
C40 C41 1.383(12) . ?
C41 C42 1.389(12) . ?
C43 C48 1.372(11) . ?
C43 C44 1.404(11) . ?
C44 C45 1.370(12) . ?
C45 C46 1.396(12) . ?
C46 C47 1.367(12) . ?
C47 C48 1.379(12) . ?
C49 C50 1.379(12) . ?
C49 C54 1.398(12) . ?
C50 C51 1.375(12) . ?
C51 C52 1.364(13) . ?
C52 C53 1.375(14) . ?
C53 C54 1.390(12) . ?
C55 C56 1.389(12) . ?
C55 C60 1.405(12) . ?
C56 C57 1.406(12) . ?
C57 C58 1.377(13) . ?
C58 C59 1.369(13) . ?
C59 C60 1.356(12) . ?
C61 C66 1.370(12) . ?
C61 C62 1.397(12) . ?
C62 C63 1.388(13) . ?
C63 C64 1.350(13) . ?
C64 C65 1.384(13) . ?
C65 C66 1.375(13) . ?
C67 C68 1.380(11) . ?
C67 C72 1.388(12) . ?
C68 C69 1.379(12) . ?
C69 C70 1.360(13) . ?
C70 C71 1.363(12) . ?
C71 C72 1.397(12) . ?
O1 C76 1.461(10) . ?
O1 C73 1.474(9) . ?
C73 C74 1.510(11) . ?
C74 C75 1.509(11) . ?
C75 C76 1.507(11) . ?
O2 C77 1.427(10) . ?
O2 C80 1.443(10) . ?
C77 C78 1.448(12) . ?
C78 C79 1.522(12) . ?
C79 C80 1.485(12) . ?
O3 C81 1.447(10) . ?
O3 C84 1.459(10) . ?
C81 C82 1.473(12) . ?
C82 C83 1.503(12) . ?
C83 C84 1.521(12) . ?
O4 C88 1.427(10) . ?
O4 C85 1.457(10) . ?
C85 C86 1.492(12) . ?
C86 C87 1.518(13) . ?
C87 C88 1.520(12) . ?
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
O1 Sm1 Sm2 O2 -155.0(2) . . . . ?
S3 Sm1 Sm2 O2 -77.85(17) . . . . ?
S11 Sm1 Sm2 O2 122.08(18) . . . . ?
S1 Sm1 Sm2 O2 40.67(16) . . . . ?
S10 Sm1 Sm2 O2 -69.95(17) . . . . ?
S2 Sm1 Sm2 O2 141.67(16) . . . . ?
S12 Sm1 Sm2 O2 23.44(16) . . . . ?
O1 Sm1 Sm2 S6 88.16(15) . . . . ?
S3 Sm1 Sm2 S6 165.35(10) . . . . ?
S11 Sm1 Sm2 S6 5.28(13) . . . . ?
S1 Sm1 Sm2 S6 -76.13(11) . . . . ?
S10 Sm1 Sm2 S6 173.25(10) . . . . ?
S2 Sm1 Sm2 S6 24.87(10) . . . . ?
S12 Sm1 Sm2 S6 -93.36(10) . . . . ?
O1 Sm1 Sm2 S3 -77.18(15) . . . . ?
S11 Sm1 Sm2 S3 -160.07(13) . . . . ?
S1 Sm1 Sm2 S3 118.52(10) . . . . ?
S10 Sm1 Sm2 S3 7.90(10) . . . . ?
S2 Sm1 Sm2 S3 -140.48(10) . . . . ?
S12 Sm1 Sm2 S3 101.29(9) . . . . ?
O1 Sm1 Sm2 S1 164.30(15) . . . . ?
S3 Sm1 Sm2 S1 -118.52(10) . . . . ?
S11 Sm1 Sm2 S1 81.41(13) . . . . ?
S10 Sm1 Sm2 S1 -110.62(10) . . . . ?
S2 Sm1 Sm2 S1 101.00(10) . . . . ?
S12 Sm1 Sm2 S1 -17.23(9) . . . . ?
O1 Sm1 Sm2 S4 7.56(14) . . . . ?
S3 Sm1 Sm2 S4 84.75(9) . . . . ?
S11 Sm1 Sm2 S4 -75.32(12) . . . . ?
S1 Sm1 Sm2 S4 -156.73(8) . . . . ?
S10 Sm1 Sm2 S4 92.65(9) . . . . ?
S2 Sm1 Sm2 S4 -55.74(8) . . . . ?
S12 Sm1 Sm2 S4 -173.97(7) . . . . ?
O1 Sm1 Sm2 S2 63.30(15) . . . . ?
S3 Sm1 Sm2 S2 140.48(10) . . . . ?
S11 Sm1 Sm2 S2 -19.59(12) . . . . ?
S1 Sm1 Sm2 S2 -101.00(10) . . . . ?
S10 Sm1 Sm2 S2 148.38(10) . . . . ?
S12 Sm1 Sm2 S2 -118.23(9) . . . . ?
O1 Sm1 Sm2 S5 -61.46(16) . . . . ?
S3 Sm1 Sm2 S5 15.73(11) . . . . ?
S11 Sm1 Sm2 S5 -144.34(14) . . . . ?
S1 Sm1 Sm2 S5 134.25(12) . . . . ?
S10 Sm1 Sm2 S5 23.63(12) . . . . ?
S2 Sm1 Sm2 S5 -124.75(12) . . . . ?
S12 Sm1 Sm2 S5 117.02(11) . . . . ?
O2 Sm2 S1 C1 -20.5(4) . . . . ?
S6 Sm2 S1 C1 -106.2(3) . . . . ?
S3 Sm2 S1 C1 81.5(3) . . . . ?
S4 Sm2 S1 C1 158.4(3) . . . . ?
S2 Sm2 S1 C1 170.4(3) . . . . ?
S5 Sm2 S1 C1 -11.0(4) . . . . ?
Sm1 Sm2 S1 C1 121.0(3) . . . . ?
O2 Sm2 S1 Sm1 -141.48(15) . . . . ?
S6 Sm2 S1 Sm1 132.85(7) . . . . ?
S3 Sm2 S1 Sm1 -39.52(6) . . . . ?
S4 Sm2 S1 Sm1 37.44(12) . . . . ?
S2 Sm2 S1 Sm1 49.41(6) . . . . ?
S5 Sm2 S1 Sm1 -131.93(11) . . . . ?
O1 Sm1 S1 C1 -150.3(4) . . . . ?
S3 Sm1 S1 C1 -86.8(3) . . . . ?
S11 Sm1 S1 C1 90.0(3) . . . . ?
S10 Sm1 S1 C1 -9.9(3) . . . . ?
S2 Sm1 S1 C1 -176.0(3) . . . . ?
S12 Sm1 S1 C1 37.7(3) . . . . ?
Sm2 Sm1 S1 C1 -126.1(3) . . . . ?
O1 Sm1 S1 Sm2 -24.1(2) . . . . ?
S3 Sm1 S1 Sm2 39.36(6) . . . . ?
S11 Sm1 S1 Sm2 -143.84(7) . . . . ?
S10 Sm1 S1 Sm2 116.22(9) . . . . ?
S2 Sm1 S1 Sm2 -49.83(7) . . . . ?
S12 Sm1 S1 Sm2 163.79(8) . . . . ?
O1 Sm1 S2 C7 126.3(3) . . . . ?
S3 Sm1 S2 C7 -145.4(3) . . . . ?
S11 Sm1 S2 C7 51.1(3) . . . . ?
S1 Sm1 S2 C7 -70.7(3) . . . . ?
S10 Sm1 S2 C7 137.1(3) . . . . ?
S12 Sm1 S2 C7 -28.9(3) . . . . ?
Sm2 Sm1 S2 C7 -119.1(3) . . . . ?
O1 Sm1 S2 Sm2 -114.64(15) . . . . ?
S3 Sm1 S2 Sm2 -26.30(6) . . . . ?
S11 Sm1 S2 Sm2 170.19(6) . . . . ?
S1 Sm1 S2 Sm2 48.40(7) . . . . ?
S10 Sm1 S2 Sm2 -103.84(17) . . . . ?
S12 Sm1 S2 Sm2 90.25(9) . . . . ?
O2 Sm2 S2 C7 40.6(4) . . . . ?
S6 Sm2 S2 C7 -56.7(3) . . . . ?
S3 Sm2 S2 C7 132.8(3) . . . . ?
S1 Sm2 S2 C7 57.5(3) . . . . ?
S4 Sm2 S2 C7 -130.3(3) . . . . ?
S5 Sm2 S2 C7 -121.3(3) . . . . ?
Sm1 Sm2 S2 C7 106.3(3) . . . . ?
O2 Sm2 S2 Sm1 -65.7(2) . . . . ?
S6 Sm2 S2 Sm1 -163.05(7) . . . . ?
S3 Sm2 S2 Sm1 26.48(6) . . . . ?
S1 Sm2 S2 Sm1 -48.83(7) . . . . ?
S4 Sm2 S2 Sm1 123.33(7) . . . . ?
S5 Sm2 S2 Sm1 132.33(9) . . . . ?
O2 Sm2 S3 C13 -125.2(4) . . . . ?
S6 Sm2 S3 C13 24.7(6) . . . . ?
S1 Sm2 S3 C13 161.1(4) . . . . ?
S4 Sm2 S3 C13 19.5(4) . . . . ?
S2 Sm2 S3 C13 94.5(4) . . . . ?
S5 Sm2 S3 C13 -50.3(4) . . . . ?
Sm1 Sm2 S3 C13 121.3(4) . . . . ?
O2 Sm2 S3 Sm1 113.52(15) . . . . ?
S6 Sm2 S3 Sm1 -96.6(4) . . . . ?
S1 Sm2 S3 Sm1 39.74(7) . . . . ?
S4 Sm2 S3 Sm1 -101.77(7) . . . . ?
S2 Sm2 S3 Sm1 -26.87(7) . . . . ?
S5 Sm2 S3 Sm1 -171.58(6) . . . . ?
O1 Sm1 S3 C13 -25.7(4) . . . . ?
S11 Sm1 S3 C13 18.5(4) . . . . ?
S1 Sm1 S3 C13 -169.7(3) . . . . ?
S10 Sm1 S3 C13 55.4(3) . . . . ?
S2 Sm1 S3 C13 -103.1(3) . . . . ?
S12 Sm1 S3 C13 129.1(3) . . . . ?
Sm2 Sm1 S3 C13 -130.1(3) . . . . ?
O1 Sm1 S3 Sm2 104.42(14) . . . . ?
S11 Sm1 S3 Sm2 148.64(19) . . . . ?
S1 Sm1 S3 Sm2 -39.56(6) . . . . ?
S10 Sm1 S3 Sm2 -174.50(7) . . . . ?
S2 Sm1 S3 Sm2 27.04(7) . . . . ?
S12 Sm1 S3 Sm2 -100.82(8) . . . . ?
O3 Sm3 S4 C19 -101.0(4) . . . . ?
S8 Sm3 S4 C19 -89.0(4) . . . . ?
S7 Sm3 S4 C19 -17.9(4) . . . . ?
S5 Sm3 S4 C19 174.8(4) . . . . ?
S9 Sm3 S4 C19 53.2(4) . . . . ?
S6 Sm3 S4 C19 99.1(4) . . . . ?
O3 Sm3 S4 Sm2 126.90(14) . . . . ?
S8 Sm3 S4 Sm2 138.86(15) . . . . ?
S7 Sm3 S4 Sm2 -149.96(7) . . . . ?
S5 Sm3 S4 Sm2 42.66(7) . . . . ?
S9 Sm3 S4 Sm2 -78.87(10) . . . . ?
S6 Sm3 S4 Sm2 -32.99(7) . . . . ?
O2 Sm2 S4 C19 -163.1(4) . . . . ?
S6 Sm2 S4 C19 -90.9(4) . . . . ?
S3 Sm2 S4 C19 88.2(4) . . . . ?
S1 Sm2 S4 C19 18.6(4) . . . . ?
S2 Sm2 S4 C19 7.4(4) . . . . ?
S5 Sm2 S4 C19 -167.1(4) . . . . ?
Sm1 Sm2 S4 C19 44.3(4) . . . . ?
O2 Sm2 S4 Sm3 -37.7(2) . . . . ?
S6 Sm2 S4 Sm3 34.52(7) . . . . ?
S3 Sm2 S4 Sm3 -146.42(7) . . . . ?
S1 Sm2 S4 Sm3 144.01(8) . . . . ?
S2 Sm2 S4 Sm3 132.78(8) . . . . ?
S5 Sm2 S4 Sm3 -41.67(6) . . . . ?
Sm1 Sm2 S4 Sm3 169.65(4) . . . . ?
O3 Sm3 S5 C25 -2.9(4) . . . . ?
S8 Sm3 S5 C25 -76.2(3) . . . . ?
S7 Sm3 S5 C25 39.0(4) . . . . ?
S4 Sm3 S5 C25 78.9(3) . . . . ?
S9 Sm3 S5 C25 -150.2(3) . . . . ?
S6 Sm3 S5 C25 157.7(3) . . . . ?
O3 Sm3 S5 Sm2 -123.06(14) . . . . ?
S8 Sm3 S5 Sm2 163.65(6) . . . . ?
S7 Sm3 S5 Sm2 -81.2(2) . . . . ?
S4 Sm3 S5 Sm2 -41.32(7) . . . . ?
S9 Sm3 S5 Sm2 89.60(9) . . . . ?
S6 Sm3 S5 Sm2 37.56(6) . . . . ?
O2 Sm2 S5 C25 101.1(4) . . . . ?
S6 Sm2 S5 C25 -161.9(3) . . . . ?
S3 Sm2 S5 C25 7.9(3) . . . . ?
S1 Sm2 S5 C25 91.4(3) . . . . ?
S4 Sm2 S5 C25 -81.4(3) . . . . ?
S2 Sm2 S5 C25 -90.7(3) . . . . ?
Sm1 Sm2 S5 C25 -3.4(4) . . . . ?
O2 Sm2 S5 Sm3 -136.52(15) . . . . ?
S6 Sm2 S5 Sm3 -39.51(7) . . . . ?
S3 Sm2 S5 Sm3 130.20(7) . . . . ?
S1 Sm2 S5 Sm3 -146.22(11) . . . . ?
S4 Sm2 S5 Sm3 41.00(6) . . . . ?
S2 Sm2 S5 Sm3 31.68(13) . . . . ?
Sm1 Sm2 S5 Sm3 118.94(8) . . . . ?
O2 Sm2 S6 C31 -6.0(4) . . . . ?
S3 Sm2 S6 C31 -156.2(5) . . . . ?
S1 Sm2 S6 C31 70.1(4) . . . . ?
S4 Sm2 S6 C31 -150.8(4) . . . . ?
S2 Sm2 S6 C31 135.1(4) . . . . ?
S5 Sm2 S6 C31 -78.2(4) . . . . ?
Sm1 Sm2 S6 C31 117.8(3) . . . . ?
O2 Sm2 S6 Sm3 111.23(15) . . . . ?
S3 Sm2 S6 Sm3 -38.9(4) . . . . ?
S1 Sm2 S6 Sm3 -172.63(6) . . . . ?
S4 Sm2 S6 Sm3 -33.59(7) . . . . ?
S2 Sm2 S6 Sm3 -107.67(7) . . . . ?
S5 Sm2 S6 Sm3 39.01(7) . . . . ?
Sm1 Sm2 S6 Sm3 -124.93(6) . . . . ?
O3 Sm3 S6 C31 120.2(4) . . . . ?
S8 Sm3 S6 C31 -17.3(3) . . . . ?
S7 Sm3 S6 C31 -116.3(3) . . . . ?
S4 Sm3 S6 C31 158.5(3) . . . . ?
S5 Sm3 S6 C31 83.3(3) . . . . ?
S9 Sm3 S6 C31 -54.4(3) . . . . ?
O3 Sm3 S6 Sm2 -3.7(3) . . . . ?
S8 Sm3 S6 Sm2 -141.25(7) . . . . ?
S7 Sm3 S6 Sm2 119.79(7) . . . . ?
S4 Sm3 S6 Sm2 34.55(7) . . . . ?
S5 Sm3 S6 Sm2 -40.66(7) . . . . ?
S9 Sm3 S6 Sm2 -178.36(8) . . . . ?
O3 Sm3 S7 C37 17.0(4) . . . . ?
S8 Sm3 S7 C37 95.3(3) . . . . ?
S4 Sm3 S7 C37 -62.1(3) . . . . ?
S5 Sm3 S7 C37 -24.6(4) . . . . ?
S9 Sm3 S7 C37 163.2(3) . . . . ?
S6 Sm3 S7 C37 -135.8(3) . . . . ?
O3 Sm3 S7 Sm4 -111.09(14) . . . . ?
S8 Sm3 S7 Sm4 -32.78(7) . . . . ?
S4 Sm3 S7 Sm4 169.86(7) . . . . ?
S5 Sm3 S7 Sm4 -152.69(17) . . . . ?
S9 Sm3 S7 Sm4 35.12(7) . . . . ?
S6 Sm3 S7 Sm4 96.15(8) . . . . ?
O4 Sm4 S7 C37 115.3(4) . . . . ?
S12 Sm4 S7 C37 -116.2(5) 3_545 . . . ?
S9 Sm4 S7 C37 -163.3(3) . . . . ?
S10 Sm4 S7 C37 -24.0(3) 3_545 . . . ?
S11 Sm4 S7 C37 52.5(3) 3_545 . . . ?
S8 Sm4 S7 C37 -95.7(3) . . . . ?
O4 Sm4 S7 Sm3 -117.60(15) . . . . ?
S12 Sm4 S7 Sm3 11.0(4) 3_545 . . . ?
S9 Sm4 S7 Sm3 -36.19(7) . . . . ?
S10 Sm4 S7 Sm3 103.13(7) 3_545 . . . ?
S11 Sm4 S7 Sm3 179.64(6) 3_545 . . . ?
S8 Sm4 S7 Sm3 31.46(7) . . . . ?
O3 Sm3 S8 C43 -117.1(3) . . . . ?
S7 Sm3 S8 C43 157.1(3) . . . . ?
S4 Sm3 S8 C43 -129.1(3) . . . . ?
S5 Sm3 S8 C43 -41.2(3) . . . . ?
S9 Sm3 S8 C43 79.8(3) . . . . ?
S6 Sm3 S8 C43 40.8(3) . . . . ?
O3 Sm3 S8 Sm4 117.33(15) . . . . ?
S7 Sm3 S8 Sm4 31.48(7) . . . . ?
S4 Sm3 S8 Sm4 105.29(16) . . . . ?
S5 Sm3 S8 Sm4 -166.77(6) . . . . ?
S9 Sm3 S8 Sm4 -45.78(7) . . . . ?
S6 Sm3 S8 Sm4 -84.85(9) . . . . ?
O4 Sm4 S8 C43 -86.6(4) . . . . ?
S12 Sm4 S8 C43 36.7(3) 3_545 . . . ?
S9 Sm4 S8 C43 -60.2(3) . . . . ?
S7 Sm4 S8 C43 -139.6(3) . . . . ?
S10 Sm4 S8 C43 111.3(3) 3_545 . . . ?
S11 Sm4 S8 C43 99.1(4) 3_545 . . . ?
O4 Sm4 S8 Sm3 21.5(2) . . . . ?
S12 Sm4 S8 Sm3 144.84(7) 3_545 . . . ?
S9 Sm4 S8 Sm3 47.96(7) . . . . ?
S7 Sm4 S8 Sm3 -31.47(7) . . . . ?
S10 Sm4 S8 Sm3 -140.55(8) 3_545 . . . ?
S11 Sm4 S8 Sm3 -152.74(10) 3_545 . . . ?
O4 Sm4 S9 C49 -5.8(4) . . . . ?
S12 Sm4 S9 C49 101.1(4) 3_545 . . . ?
S7 Sm4 S9 C49 -86.7(4) . . . . ?
S10 Sm4 S9 C49 177.8(3) 3_545 . . . ?
S11 Sm4 S9 C49 30.3(4) 3_545 . . . ?
S8 Sm4 S9 C49 -169.1(4) . . . . ?
O4 Sm4 S9 Sm3 116.43(15) . . . . ?
S12 Sm4 S9 Sm3 -136.69(7) 3_545 . . . ?
S7 Sm4 S9 Sm3 35.50(7) . . . . ?
S10 Sm4 S9 Sm3 -60.02(12) 3_545 . . . ?
S11 Sm4 S9 Sm3 152.48(9) 3_545 . . . ?
S8 Sm4 S9 Sm3 -46.91(6) . . . . ?
O3 Sm3 S9 C49 147.3(4) . . . . ?
S8 Sm3 S9 C49 173.5(4) . . . . ?
S7 Sm3 S9 C49 87.9(4) . . . . ?
S4 Sm3 S9 C49 9.0(4) . . . . ?
S5 Sm3 S9 C49 -88.9(4) . . . . ?
S6 Sm3 S9 C49 -37.3(4) . . . . ?
O3 Sm3 S9 Sm4 23.3(2) . . . . ?
S8 Sm3 S9 Sm4 49.52(7) . . . . ?
S7 Sm3 S9 Sm4 -36.08(7) . . . . ?
S4 Sm3 S9 Sm4 -114.94(9) . . . . ?
S5 Sm3 S9 Sm4 147.17(7) . . . . ?
S6 Sm3 S9 Sm4 -161.22(8) . . . . ?
O1 Sm1 S10 C55 114.4(4) . . . . ?
S3 Sm1 S10 C55 28.2(3) . . . . ?
S11 Sm1 S10 C55 -163.4(3) . . . . ?
S1 Sm1 S10 C55 -40.5(3) . . . . ?
S2 Sm1 S10 C55 103.8(4) . . . . ?
S12 Sm1 S10 C55 -87.8(3) . . . . ?
Sm2 Sm1 S10 C55 22.7(3) . . . . ?
O1 Sm1 S10 Sm4 -123.35(14) . . . 3_455 ?
S3 Sm1 S10 Sm4 150.41(7) . . . 3_455 ?
S11 Sm1 S10 Sm4 -41.13(7) . . . 3_455 ?
S1 Sm1 S10 Sm4 81.70(10) . . . 3_455 ?
S2 Sm1 S10 Sm4 -134.00(15) . . . 3_455 ?
S12 Sm1 S10 Sm4 34.40(6) . . . 3_455 ?
Sm2 Sm1 S10 Sm4 144.96(4) . . . 3_455 ?
O1 Sm1 S11 C61 12.3(4) . . . . ?
S3 Sm1 S11 C61 -32.7(4) . . . . ?
S1 Sm1 S11 C61 156.9(3) . . . . ?
S10 Sm1 S11 C61 -71.6(4) . . . . ?
S2 Sm1 S11 C61 85.3(4) . . . . ?
S12 Sm1 S11 C61 -150.1(4) . . . . ?
Sm2 Sm1 S11 C61 99.7(4) . . . . ?
O1 Sm1 S11 Sm4 124.47(14) . . . 3_455 ?
S3 Sm1 S11 Sm4 79.5(2) . . . 3_455 ?
S1 Sm1 S11 Sm4 -90.88(9) . . . 3_455 ?
S10 Sm1 S11 Sm4 40.62(7) . . . 3_455 ?
S2 Sm1 S11 Sm4 -162.49(6) . . . 3_455 ?
S12 Sm1 S11 Sm4 -37.94(6) . . . 3_455 ?
Sm2 Sm1 S11 Sm4 -148.12(6) . . . 3_455 ?
O1 Sm1 S12 C67 -103.0(4) . . . . ?
S3 Sm1 S12 C67 128.4(3) . . . . ?
S11 Sm1 S12 C67 -69.9(3) . . . . ?
S1 Sm1 S12 C67 67.4(3) . . . . ?
S10 Sm1 S12 C67 -146.5(3) . . . . ?
S2 Sm1 S12 C67 28.1(3) . . . . ?
Sm2 Sm1 S12 C67 79.8(3) . . . . ?
O1 Sm1 S12 Sm4 7.3(3) . . . 3_455 ?
S3 Sm1 S12 Sm4 -121.27(7) . . . 3_455 ?
S11 Sm1 S12 Sm4 40.44(7) . . . 3_455 ?
S1 Sm1 S12 Sm4 177.70(8) . . . 3_455 ?
S10 Sm1 S12 Sm4 -36.15(7) . . . 3_455 ?
S2 Sm1 S12 Sm4 138.39(7) . . . 3_455 ?
Sm2 Sm1 S12 Sm4 -169.93(4) . . . 3_455 ?
Sm2 S1 C1 C2 -51.5(8) . . . . ?
Sm1 S1 C1 C2 57.5(8) . . . . ?
Sm2 S1 C1 C6 129.3(6) . . . . ?
Sm1 S1 C1 C6 -121.6(6) . . . . ?
C6 C1 C2 C3 -0.4(13) . . . . ?
S1 C1 C2 C3 -179.6(6) . . . . ?
C1 C2 C3 C4 -0.2(13) . . . . ?
C2 C3 C4 C5 1.7(13) . . . . ?
C3 C4 C5 C6 -2.7(14) . . . . ?
C2 C1 C6 C5 -0.5(12) . . . . ?
S1 C1 C6 C5 178.7(7) . . . . ?
C4 C5 C6 C1 2.1(13) . . . . ?
Sm1 S2 C7 C12 125.2(8) . . . . ?
Sm2 S2 C7 C12 27.2(9) . . . . ?
Sm1 S2 C7 C8 -59.0(8) . . . . ?
Sm2 S2 C7 C8 -157.1(6) . . . . ?
C12 C7 C8 C9 -3.7(14) . . . . ?
S2 C7 C8 C9 -179.6(7) . . . . ?
C7 C8 C9 C10 2.1(15) . . . . ?
C8 C9 C10 C11 -0.6(16) . . . . ?
C9 C10 C11 C12 0.8(16) . . . . ?
C8 C7 C12 C11 3.8(14) . . . . ?
S2 C7 C12 C11 179.7(7) . . . . ?
C10 C11 C12 C7 -2.5(15) . . . . ?
Sm2 S3 C13 C14 -35.6(9) . . . . ?
Sm1 S3 C13 C14 75.6(8) . . . . ?
Sm2 S3 C13 C18 142.6(6) . . . . ?
Sm1 S3 C13 C18 -106.1(7) . . . . ?
C18 C13 C14 C15 3.0(14) . . . . ?
S3 C13 C14 C15 -178.7(7) . . . . ?
C13 C14 C15 C16 -1.5(14) . . . . ?
C14 C15 C16 C17 -0.8(14) . . . . ?
C15 C16 C17 C18 1.6(15) . . . . ?
C16 C17 C18 C13 0.0(14) . . . . ?
C14 C13 C18 C17 -2.3(14) . . . . ?
S3 C13 C18 C17 179.4(7) . . . . ?
Sm3 S4 C19 C20 -59.6(9) . . . . ?
Sm2 S4 C19 C20 56.2(10) . . . . ?
Sm3 S4 C19 C24 120.4(7) . . . . ?
Sm2 S4 C19 C24 -123.9(7) . . . . ?
C24 C19 C20 C23 -0.4(14) . . . . ?
S4 C19 C20 C23 179.5(7) . . . . ?
C23 C21 C22 C24 4.2(18) . . . . ?
C22 C21 C23 C20 -3.2(17) . . . . ?
C19 C20 C23 C21 1.1(14) . . . . ?
C21 C22 C24 C19 -3.1(16) . . . . ?
C20 C19 C24 C22 1.4(15) . . . . ?
S4 C19 C24 C22 -178.6(8) . . . . ?
Sm3 S5 C25 C26 106.8(7) . . . . ?
Sm2 S5 C25 C26 -145.9(6) . . . . ?
Sm3 S5 C25 C30 -76.0(8) . . . . ?
Sm2 S5 C25 C30 31.4(8) . . . . ?
C30 C25 C26 C27 0.8(13) . . . . ?
S5 C25 C26 C27 178.2(7) . . . . ?
C25 C26 C27 C28 -0.6(14) . . . . ?
C26 C27 C28 C29 0.4(15) . . . . ?
C27 C28 C29 C30 -0.4(15) . . . . ?
C28 C29 C30 C25 0.6(15) . . . . ?
C26 C25 C30 C29 -0.8(13) . . . . ?
S5 C25 C30 C29 -178.2(7) . . . . ?
Sm2 S6 C31 C36 -99.6(7) . . . . ?
Sm3 S6 C31 C36 151.5(6) . . . . ?
Sm2 S6 C31 C32 84.3(7) . . . . ?
Sm3 S6 C31 C32 -24.6(8) . . . . ?
C36 C31 C32 C33 -0.1(13) . . . . ?
S6 C31 C32 C33 176.0(7) . . . . ?
C31 C32 C33 C34 1.4(14) . . . . ?
C32 C33 C34 C35 -1.9(15) . . . . ?
C33 C34 C35 C36 1.3(15) . . . . ?
C32 C31 C36 C35 -0.6(13) . . . . ?
S6 C31 C36 C35 -176.6(7) . . . . ?
C34 C35 C36 C31 0.0(14) . . . . ?
Sm3 S7 C37 C38 104.1(7) . . . . ?
Sm4 S7 C37 C38 -141.8(6) . . . . ?
Sm3 S7 C37 C42 -74.9(8) . . . . ?
Sm4 S7 C37 C42 39.2(8) . . . . ?
C42 C37 C38 C39 -1.8(13) . . . . ?
S7 C37 C38 C39 179.2(7) . . . . ?
C37 C38 C39 C40 2.5(14) . . . . ?
C38 C39 C40 C41 -1.2(14) . . . . ?
C39 C40 C41 C42 -0.7(14) . . . . ?
C38 C37 C42 C41 0.0(13) . . . . ?
S7 C37 C42 C41 178.9(7) . . . . ?
C40 C41 C42 C37 1.3(14) . . . . ?
Sm3 S8 C43 C48 58.1(7) . . . . ?
Sm4 S8 C43 C48 159.5(6) . . . . ?
Sm3 S8 C43 C44 -126.3(7) . . . . ?
Sm4 S8 C43 C44 -24.9(9) . . . . ?
C48 C43 C44 C45 -0.2(13) . . . . ?
S8 C43 C44 C45 -176.0(7) . . . . ?
C43 C44 C45 C46 0.3(14) . . . . ?
C44 C45 C46 C47 -0.1(14) . . . . ?
C45 C46 C47 C48 -0.2(14) . . . . ?
C44 C43 C48 C47 -0.1(13) . . . . ?
S8 C43 C48 C47 175.7(7) . . . . ?
C46 C47 C48 C43 0.3(14) . . . . ?
Sm4 S9 C49 C50 -112.9(7) . . . . ?
Sm3 S9 C49 C50 137.1(7) . . . . ?
Sm4 S9 C49 C54 67.0(8) . . . . ?
Sm3 S9 C49 C54 -43.1(9) . . . . ?
C54 C49 C50 C51 3.4(13) . . . . ?
S9 C49 C50 C51 -176.7(7) . . . . ?
C49 C50 C51 C52 -1.7(15) . . . . ?
C50 C51 C52 C53 0.8(16) . . . . ?
C51 C52 C53 C54 -1.6(15) . . . . ?
C52 C53 C54 C49 3.4(14) . . . . ?
C50 C49 C54 C53 -4.3(13) . . . . ?
S9 C49 C54 C53 175.9(7) . . . . ?
Sm1 S10 C55 C56 -131.6(7) . . . . ?
Sm4 S10 C55 C56 122.9(7) 3_455 . . . ?
Sm1 S10 C55 C60 46.7(8) . . . . ?
Sm4 S10 C55 C60 -58.8(8) 3_455 . . . ?
C60 C55 C56 C57 -1.1(13) . . . . ?
S10 C55 C56 C57 177.2(7) . . . . ?
C55 C56 C57 C58 0.5(14) . . . . ?
C56 C57 C58 C59 1.2(14) . . . . ?
C57 C58 C59 C60 -2.3(15) . . . . ?
C58 C59 C60 C55 1.6(14) . . . . ?
C56 C55 C60 C59 0.1(13) . . . . ?
S10 C55 C60 C59 -178.2(7) . . . . ?
Sm1 S11 C61 C66 84.0(8) . . . . ?
Sm4 S11 C61 C66 -19.0(9) 3_455 . . . ?
Sm1 S11 C61 C62 -99.8(7) . . . . ?
Sm4 S11 C61 C62 157.2(7) 3_455 . . . ?
C66 C61 C62 C63 0.4(13) . . . . ?
S11 C61 C62 C63 -176.0(7) . . . . ?
C61 C62 C63 C64 -2.0(15) . . . . ?
C62 C63 C64 C65 2.5(16) . . . . ?
C63 C64 C65 C66 -1.5(15) . . . . ?
C62 C61 C66 C65 0.6(14) . . . . ?
S11 C61 C66 C65 176.9(7) . . . . ?
C64 C65 C66 C61 -0.1(15) . . . . ?
Sm4 S12 C67 C68 -107.1(7) 3_455 . . . ?
Sm1 S12 C67 C68 -3.3(9) . . . . ?
Sm4 S12 C67 C72 70.8(8) 3_455 . . . ?
Sm1 S12 C67 C72 174.6(6) . . . . ?
C72 C67 C68 C69 -1.4(14) . . . . ?
S12 C67 C68 C69 176.5(7) . . . . ?
C67 C68 C69 C70 -1.8(15) . . . . ?
C68 C69 C70 C71 3.6(15) . . . . ?
C69 C70 C71 C72 -2.2(15) . . . . ?
C68 C67 C72 C71 2.7(14) . . . . ?
S12 C67 C72 C71 -175.3(7) . . . . ?
C70 C71 C72 C67 -1.0(15) . . . . ?
S3 Sm1 O1 C76 73.8(6) . . . . ?
S11 Sm1 O1 C76 -93.2(6) . . . . ?
S1 Sm1 O1 C76 132.8(5) . . . . ?
S10 Sm1 O1 C76 -19.3(6) . . . . ?
S2 Sm1 O1 C76 156.6(6) . . . . ?
S12 Sm1 O1 C76 -61.3(7) . . . . ?
Sm2 Sm1 O1 C76 116.1(6) . . . . ?
S3 Sm1 O1 C73 -118.0(5) . . . . ?
S11 Sm1 O1 C73 75.1(5) . . . . ?
S1 Sm1 O1 C73 -59.0(6) . . . . ?
S10 Sm1 O1 C73 149.0(6) . . . . ?
S2 Sm1 O1 C73 -35.1(5) . . . . ?
S12 Sm1 O1 C73 106.9(5) . . . . ?
Sm2 Sm1 O1 C73 -75.6(5) . . . . ?
C76 O1 C73 C74 6.5(9) . . . . ?
Sm1 O1 C73 C74 -163.6(5) . . . . ?
O1 C73 C74 C75 -28.3(9) . . . . ?
C73 C74 C75 C76 38.5(9) . . . . ?
C73 O1 C76 C75 18.0(9) . . . . ?
Sm1 O1 C76 C75 -172.1(5) . . . . ?
C74 C75 C76 O1 -35.2(9) . . . . ?
S6 Sm2 O2 C77 -127.9(7) . . . . ?
S3 Sm2 O2 C77 47.1(7) . . . . ?
S1 Sm2 O2 C77 118.1(7) . . . . ?
S4 Sm2 O2 C77 -60.8(7) . . . . ?
S2 Sm2 O2 C77 133.9(6) . . . . ?
S5 Sm2 O2 C77 -56.9(6) . . . . ?
Sm1 Sm2 O2 C77 90.2(7) . . . . ?
S6 Sm2 O2 C80 48.2(6) . . . . ?
S3 Sm2 O2 C80 -136.9(6) . . . . ?
S1 Sm2 O2 C80 -65.8(6) . . . . ?
S4 Sm2 O2 C80 115.3(6) . . . . ?
S2 Sm2 O2 C80 -50.1(7) . . . . ?
S5 Sm2 O2 C80 119.2(6) . . . . ?
Sm1 Sm2 O2 C80 -93.7(6) . . . . ?
C80 O2 C77 C78 9.6(10) . . . . ?
Sm2 O2 C77 C78 -173.6(6) . . . . ?
O2 C77 C78 C79 9.2(11) . . . . ?
C77 C78 C79 C80 -23.6(10) . . . . ?
C77 O2 C80 C79 -25.2(9) . . . . ?
Sm2 O2 C80 C79 158.1(5) . . . . ?
C78 C79 C80 O2 30.1(9) . . . . ?
S8 Sm3 O3 C81 36.1(6) . . . . ?
S7 Sm3 O3 C81 117.0(6) . . . . ?
S4 Sm3 O3 C81 -148.8(6) . . . . ?
S5 Sm3 O3 C81 -76.2(6) . . . . ?
S9 Sm3 O3 C81 60.5(7) . . . . ?
S6 Sm3 O3 C81 -111.5(6) . . . . ?
S8 Sm3 O3 C84 -150.6(6) . . . . ?
S7 Sm3 O3 C84 -69.7(6) . . . . ?
S4 Sm3 O3 C84 24.5(6) . . . . ?
S5 Sm3 O3 C84 97.1(6) . . . . ?
S9 Sm3 O3 C84 -126.1(6) . . . . ?
S6 Sm3 O3 C84 61.8(7) . . . . ?
C84 O3 C81 C82 -9.7(10) . . . . ?
Sm3 O3 C81 C82 164.7(6) . . . . ?
O3 C81 C82 C83 28.4(11) . . . . ?
C81 C82 C83 C84 -35.2(10) . . . . ?
C81 O3 C84 C83 -12.8(9) . . . . ?
Sm3 O3 C84 C83 173.0(5) . . . . ?
C82 C83 C84 O3 29.6(10) . . . . ?
S12 Sm4 O4 C88 -10.2(6) 3_545 . . . ?
S9 Sm4 O4 C88 84.2(6) . . . . ?
S7 Sm4 O4 C88 161.1(6) . . . . ?
S10 Sm4 O4 C88 -99.4(6) 3_545 . . . ?
S11 Sm4 O4 C88 -74.8(6) 3_545 . . . ?
S8 Sm4 O4 C88 108.6(6) . . . . ?
S12 Sm4 O4 C85 135.9(6) 3_545 . . . ?
S9 Sm4 O4 C85 -129.8(6) . . . . ?
S7 Sm4 O4 C85 -52.8(6) . . . . ?
S10 Sm4 O4 C85 46.7(7) 3_545 . . . ?
S11 Sm4 O4 C85 71.3(6) 3_545 . . . ?
S8 Sm4 O4 C85 -105.4(6) . . . . ?
C88 O4 C85 C86 -38.2(9) . . . . ?
Sm4 O4 C85 C86 171.3(5) . . . . ?
O4 C85 C86 C87 25.9(10) . . . . ?
C85 C86 C87 C88 -5.2(11) . . . . ?
C85 O4 C88 C87 35.2(9) . . . . ?
Sm4 O4 C88 C87 -173.0(5) . . . . ?
C86 C87 C88 O4 -18.0(10) . . . . ?
