#------------------------------------------------------------------------------
#$Date: 2015-10-09 15:57:52 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/48/7054806.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_7054806
loop_
_publ_author_name
'Klementyeva, Svetlana V.'
'Arleth, Nicholas'
'Meyer, Karsten'
'Konchenko, Sergey N.'
'Roesky, Peter W.'
_publ_section_title
;
 Dithionite and sulfinate complexes from the reaction of SO2with
 decamethylsamarocene
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7589
_journal_paper_doi               10.1039/C5NJ00318K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C20 H30 O2 S Sm'
_chemical_formula_sum            'C20 H30 O2 S Sm'
_chemical_formula_weight         484.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.794(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5615(3)
_cell_length_b                   20.6022(9)
_cell_length_c                   11.7388(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2033.92(16)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Dectris 100K Pilatus'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9662
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.120
_diffrn_reflns_theta_min         1.977
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D Microfocus'
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red, X-Shape & LANA'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3066
_reflns_number_total             3985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00318k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7054804--7054807.cif.'
_cod_database_code               7054806
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim
C10A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7A: within 1A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) =
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C18A) = Uanis(C16A) =
Uanis(C20A) = Uanis(C17A) = Uanis(C19A) = Uanis(C11A) = Uanis(C15A) =
Uanis(C14A) = Uanis(C13A) = Uanis(C12A)
4. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(3)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
 Sof(C11A)=Sof(C15A)=Sof(C14A)=Sof(C13A)=Sof(C12A)=1-FVAR(4)
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=FVAR(4)
 Fixed Sof: S1(0.5) S2(0.5)
5.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,
 H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F),
 C18A(H18D,H18E,H18F), C16A(H16D,H16E,H16F), C20A(H20D,H20E,H20F), C17A(H17D,
 H17E,H17F), C19A(H19D,H19E,H19F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.64154(4) 0.40229(2) 0.83770(3) 0.02298(14) Uani 1 1 d . U . . .
S1 S 0.3354(4) 0.49610(16) 0.9225(3) 0.0217(6) Uani 0.5 1 d . U P . .
S2 S 0.4198(4) 0.44223(17) 1.0501(3) 0.0241(6) Uani 0.5 1 d . U P . .
O1 O 0.4159(6) 0.4263(3) 0.9188(4) 0.0278(8) Uani 1 1 d . U . . .
O2 O 0.3087(6) 0.5029(2) 1.0478(4) 0.0260(9) Uani 1 1 d . U . . .
C1 C 0.751(2) 0.3299(8) 1.0292(12) 0.034(2) Uani 0.604(16) 1 d . U P A 1
C2 C 0.6597(19) 0.2880(8) 0.9522(14) 0.0317(15) Uani 0.604(16) 1 d . U P A 1
C3 C 0.745(2) 0.2773(7) 0.8570(15) 0.0384(17) Uani 0.604(16) 1 d . U P A 1
C4 C 0.8814(19) 0.3161(8) 0.8779(16) 0.0389(19) Uani 0.604(16) 1 d . U P A 1
C5 C 0.8869(17) 0.3455(7) 0.9825(16) 0.0341(19) Uani 0.604(16) 1 d . U P A 1
C6 C 0.720(3) 0.3410(9) 1.1460(13) 0.062(4) Uani 0.620(13) 1 d . U P A 1
H6A H 0.6048 0.3435 1.1430 0.092 Uiso 0.620(13) 1 calc GR . P A 1
H6B H 0.7695 0.3819 1.1766 0.092 Uiso 0.620(13) 1 calc GR . P A 1
H6C H 0.7642 0.3051 1.1967 0.092 Uiso 0.620(13) 1 calc GR . P A 1
C7 C 0.5061(18) 0.2528(9) 0.950(2) 0.055(4) Uani 0.620(13) 1 d . U P A 1
H7A H 0.4539 0.2700 1.0116 0.083 Uiso 0.620(13) 1 calc GR . P A 1
H7B H 0.5274 0.2064 0.9638 0.083 Uiso 0.620(13) 1 calc GR . P A 1
H7C H 0.4365 0.2588 0.8749 0.083 Uiso 0.620(13) 1 calc GR . P A 1
C8 C 0.701(3) 0.2273(8) 0.7556(17) 0.075(5) Uani 0.620(13) 1 d . U P A 1
H8A H 0.6722 0.1857 0.7867 0.112 Uiso 0.620(13) 1 calc GR . P A 1
H8B H 0.7927 0.2210 0.7177 0.112 Uiso 0.620(13) 1 calc GR . P A 1
H8C H 0.6109 0.2437 0.6990 0.112 Uiso 0.620(13) 1 calc GR . P A 1
C9 C 1.020(2) 0.3151(12) 0.8137(19) 0.079(5) Uani 0.620(13) 1 d . U P A 1
H9A H 0.9874 0.2931 0.7390 0.119 Uiso 0.620(13) 1 calc GR . P A 1
H9B H 1.1096 0.2918 0.8602 0.119 Uiso 0.620(13) 1 calc GR . P A 1
H9C H 1.0520 0.3597 0.8005 0.119 Uiso 0.620(13) 1 calc GR . P A 1
C10 C 1.014(2) 0.3890(9) 1.0432(19) 0.070(5) Uani 0.620(13) 1 d . U P A 1
H10A H 1.0562 0.4151 0.9860 0.105 Uiso 0.620(13) 1 calc GR . P A 1
H10B H 1.0999 0.3629 1.0879 0.105 Uiso 0.620(13) 1 calc GR . P A 1
H10C H 0.9701 0.4178 1.0957 0.105 Uiso 0.620(13) 1 calc GR . P A 1
C11 C 0.629(2) 0.3869(8) 0.6019(12) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C12 C 0.7113(18) 0.4503(9) 0.6390(12) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C13 C 0.593(2) 0.4921(7) 0.6659(11) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C14 C 0.4496(19) 0.4568(8) 0.6549(12) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C15 C 0.476(2) 0.3940(8) 0.6168(14) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C16 C 0.6763(17) 0.3272(7) 0.5379(11) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H16A H 0.7894 0.3297 0.5337 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H16B H 0.6128 0.3259 0.4592 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H16C H 0.6566 0.2877 0.5798 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C17 C 0.8755(16) 0.4575(7) 0.6224(11) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H17A H 0.9273 0.4925 0.6722 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H17B H 0.8761 0.4681 0.5411 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H17C H 0.9331 0.4168 0.6427 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C18 C 0.6280(17) 0.5624(7) 0.6940(11) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H18A H 0.5542 0.5789 0.7416 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H18B H 0.6157 0.5874 0.6219 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H18C H 0.7374 0.5667 0.7368 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C19 C 0.2999(16) 0.4925(7) 0.6736(11) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H19A H 0.2393 0.4647 0.7172 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H19B H 0.2343 0.5033 0.5983 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H19C H 0.3302 0.5325 0.7173 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C20 C 0.3436(18) 0.3441(8) 0.5906(12) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H20A H 0.2664 0.3578 0.5224 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H20B H 0.2904 0.3402 0.6573 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H20C H 0.3886 0.3019 0.5753 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C1A C 0.831(3) 0.3557(10) 1.0317(17) 0.034(3) Uani 0.396(16) 1 d . U P A 2
C2A C 0.689(3) 0.3243(14) 1.025(2) 0.041(3) Uani 0.396(16) 1 d . U P A 2
C3A C 0.665(4) 0.2794(14) 0.920(2) 0.041(2) Uani 0.396(16) 1 d . U P A 2
C4A C 0.808(3) 0.2884(12) 0.8791(17) 0.035(2) Uani 0.396(16) 1 d . U P A 2
C5A C 0.904(3) 0.3348(13) 0.942(2) 0.032(2) Uani 0.396(16) 1 d . U P A 2
C6A C 0.575(5) 0.331(2) 1.111(3) 0.094(8) Uani 0.380(13) 1 d . U P A 2
H6AA H 0.5936 0.3727 1.1515 0.141 Uiso 0.380(13) 1 calc GR . P A 2
H6AB H 0.5935 0.2955 1.1673 0.141 Uiso 0.380(13) 1 calc GR . P A 2
H6AC H 0.4648 0.3293 1.0686 0.141 Uiso 0.380(13) 1 calc GR . P A 2
C7A C 0.532(5) 0.2339(18) 0.881(5) 0.103(9) Uani 0.380(13) 1 d . U P A 2
H7AA H 0.5562 0.1916 0.9177 0.155 Uiso 0.380(13) 1 calc GR . P A 2
H7AB H 0.5161 0.2290 0.7963 0.155 Uiso 0.380(13) 1 calc GR . P A 2
H7AC H 0.4342 0.2512 0.9018 0.155 Uiso 0.380(13) 1 calc GR . P A 2
C8A C 0.842(5) 0.2428(16) 0.791(2) 0.076(7) Uani 0.380(13) 1 d . U P A 2
H8AA H 0.8164 0.1986 0.8125 0.114 Uiso 0.380(13) 1 calc GR . P A 2
H8AB H 0.9549 0.2454 0.7866 0.114 Uiso 0.380(13) 1 calc GR . P A 2
H8AC H 0.7773 0.2540 0.7158 0.114 Uiso 0.380(13) 1 calc GR . P A 2
C9A C 1.070(3) 0.3507(16) 0.923(3) 0.067(7) Uani 0.380(13) 1 d . U P A 2
H9AA H 1.0922 0.3969 0.9384 0.101 Uiso 0.380(13) 1 calc GR . P A 2
H9AB H 1.0778 0.3411 0.8422 0.101 Uiso 0.380(13) 1 calc GR . P A 2
H9AC H 1.1481 0.3245 0.9751 0.101 Uiso 0.380(13) 1 calc GR . P A 2
C10A C 0.916(5) 0.4011(18) 1.125(3) 0.087(9) Uani 0.380(13) 1 d . U P A 2
H10D H 0.8475 0.4096 1.1820 0.131 Uiso 0.380(13) 1 calc GR . P A 2
H10E H 0.9397 0.4421 1.0899 0.131 Uiso 0.380(13) 1 calc GR . P A 2
H10F H 1.0151 0.3809 1.1644 0.131 Uiso 0.380(13) 1 calc GR . P A 2
C18A C 0.764(2) 0.5363(8) 0.6703(13) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H18D H 0.7371 0.5608 0.7355 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H18E H 0.7405 0.5626 0.5997 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H18F H 0.8775 0.5254 0.6868 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C16A C 0.590(2) 0.3035(8) 0.5553(13) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H16D H 0.7001 0.2878 0.5742 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H16E H 0.5580 0.3074 0.4709 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H16F H 0.5200 0.2727 0.5847 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C20A C 0.295(2) 0.3693(9) 0.6083(14) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H20D H 0.2544 0.3626 0.5253 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H20E H 0.2148 0.3926 0.6424 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H20F H 0.3163 0.3271 0.6467 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C17A C 0.883(2) 0.3871(8) 0.6045(13) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H17D H 0.9629 0.3929 0.6754 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H17E H 0.9143 0.4121 0.5413 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H17F H 0.8757 0.3410 0.5837 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C19A C 0.3870(19) 0.5241(8) 0.6514(13) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H19D H 0.3202 0.5272 0.5741 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H19E H 0.4419 0.5654 0.6713 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H19F H 0.3203 0.5141 0.7085 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C11A C 0.579(2) 0.3718(9) 0.6130(14) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
C15A C 0.454(2) 0.4106(9) 0.6253(17) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
C14A C 0.503(3) 0.4732(10) 0.6518(15) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
C13A C 0.672(2) 0.4774(10) 0.6540(14) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
C12A C 0.716(2) 0.4119(10) 0.6259(14) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Sm1 O2 70.83(17) . 3_667
O1 Sm1 C2 87.5(3) . .
O1 Sm1 C4 136.3(3) . .
O1 Sm1 C5 115.8(4) . .
O1 Sm1 C12 127.0(4) . .
O1 Sm1 C14 79.1(3) . .
O1 Sm1 C2A 78.7(5) . .
O1 Sm1 C11A 114.8(4) . .
O1 Sm1 C15A 88.2(4) . .
O1 Sm1 C13A 114.2(5) . .
O1 Sm1 C12A 135.3(4) . .
O2 Sm1 C2 116.7(4) 3_667 .
O2 Sm1 C4 113.3(5) 3_667 .
O2 Sm1 C5 87.9(4) 3_667 .
O2 Sm1 C12 98.2(4) 3_667 .
O2 Sm1 C14 97.3(4) 3_667 .
O2 Sm1 C2A 92.6(7) 3_667 .
O2 Sm1 C11A 137.6(4) 3_667 .
O2 Sm1 C15A 119.0(4) 3_667 .
O2 Sm1 C13A 87.0(4) 3_667 .
O2 Sm1 C12A 114.6(5) 3_667 .
C2 Sm1 C5 49.1(5) . .
C2 Sm1 C12 138.4(5) . .
C4 Sm1 C2 50.7(4) . .
C4 Sm1 C5 29.2(5) . .
C4 Sm1 C12 96.2(5) . .
C12 Sm1 C5 115.4(5) . .
C14 Sm1 C2 136.9(5) . .
C14 Sm1 C4 138.4(5) . .
C14 Sm1 C5 165.2(5) . .
C14 Sm1 C12 50.2(5) . .
C2A Sm1 C15A 139.6(8) . .
C2A Sm1 C13A 166.0(7) . .
C11A Sm1 C2A 129.7(8) . .
C11A Sm1 C15A 29.4(5) . .
C11A Sm1 C13A 51.5(6) . .
C11A Sm1 C12A 30.8(6) . .
C13A Sm1 C15A 50.1(6) . .
C12A Sm1 C2A 140.8(7) . .
C12A Sm1 C15A 49.1(5) . .
C12A Sm1 C13A 31.3(5) . .
S2 S1 S2 90.59(18) . 3_667
O1 S1 S2 52.6(2) . .
O1 S1 S2 96.3(2) . 3_667
O2 S1 S2 96.1(3) . 3_667
O2 S1 S2 53.1(2) . .
O2 S1 O1 104.5(3) . .
S1 S2 S1 89.42(18) . 3_667
O1 S2 S1 54.0(2) . .
O1 S2 S1 95.7(2) . 3_667
O2 S2 S1 51.6(2) . .
O2 S2 S1 95.2(3) . 3_667
O2 S2 O1 104.4(3) . .
S1 O1 Sm1 126.1(3) . .
S2 O1 Sm1 124.8(3) . .
S2 O1 S1 73.4(3) . .
S1 O2 Sm1 125.2(3) . 3_667
S1 O2 S2 75.2(3) . .
S2 O2 Sm1 127.2(3) . 3_667
C2 C1 Sm1 74.7(8) . .
C2 C1 C5 107.2(15) . .
C2 C1 C6 121.9(16) . .
C5 C1 Sm1 74.7(8) . .
C5 C1 C6 129.6(18) . .
C6 C1 Sm1 126.5(11) . .
C1 C2 Sm1 75.7(9) . .
C1 C2 C3 107.0(14) . .
C1 C2 C7 134.4(16) . .
C3 C2 Sm1 75.0(8) . .
C3 C2 C7 118.6(16) . .
C7 C2 Sm1 116.6(11) . .
C2 C3 Sm1 73.7(8) . .
C2 C3 C8 126.7(17) . .
C4 C3 Sm1 73.8(8) . .
C4 C3 C2 107.4(14) . .
C4 C3 C8 125.7(16) . .
C8 C3 Sm1 122.2(11) . .
C3 C4 Sm1 76.2(8) . .
C3 C4 C9 127.5(18) . .
C5 C4 Sm1 76.2(8) . .
C5 C4 C3 107.4(13) . .
C5 C4 C9 123.7(19) . .
C9 C4 Sm1 124.3(10) . .
C1 C5 Sm1 75.2(8) . .
C1 C5 C10 122.3(19) . .
C4 C5 Sm1 74.6(8) . .
C4 C5 C1 110.9(14) . .
C4 C5 C10 126.8(18) . .
C10 C5 Sm1 116.9(10) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 Sm1 71.5(7) . .
C12 C11 C16 133.4(15) . .
C15 C11 Sm1 73.5(9) . .
C15 C11 C12 106.0(13) . .
C15 C11 C16 119.7(16) . .
C16 C11 Sm1 128.1(9) . .
C11 C12 Sm1 76.5(8) . .
C13 C12 Sm1 75.3(7) . .
C13 C12 C11 106.1(13) . .
C13 C12 C17 135.9(17) . .
C17 C12 Sm1 121.7(9) . .
C17 C12 C11 117.1(16) . .
C12 C13 Sm1 74.5(8) . .
C12 C13 C14 108.3(14) . .
C12 C13 C18 120.8(16) . .
C14 C13 Sm1 74.1(8) . .
C14 C13 C18 130.8(15) . .
C18 C13 Sm1 119.9(9) . .
C13 C14 Sm1 75.6(8) . .
C13 C14 C19 118.4(14) . .
C15 C14 Sm1 76.0(9) . .
C15 C14 C13 108.5(14) . .
C15 C14 C19 132.8(16) . .
C19 C14 Sm1 119.3(9) . .
C11 C15 Sm1 77.7(10) . .
C11 C15 C14 110.8(15) . .
C11 C15 C20 126.9(15) . .
C14 C15 Sm1 74.0(9) . .
C14 C15 C20 122.2(15) . .
C20 C15 Sm1 118.2(9) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C2A C1A Sm1 74.7(12) . .
C2A C1A C5A 110(2) . .
C2A C1A C10A 129(3) . .
C5A C1A Sm1 76.0(12) . .
C5A C1A C10A 121(3) . .
C10A C1A Sm1 121.2(17) . .
C1A C2A Sm1 76.0(12) . .
C1A C2A C3A 108(2) . .
C1A C2A C6A 126(3) . .
C3A C2A Sm1 74.0(12) . .
C6A C2A Sm1 117.8(18) . .
C6A C2A C3A 126(3) . .
C2A C3A Sm1 73.2(14) . .
C4A C3A Sm1 76.4(14) . .
C4A C3A C2A 102(2) . .
C4A C3A C7A 130(3) . .
C7A C3A Sm1 118(2) . .
C7A C3A C2A 128(3) . .
C3A C4A Sm1 73.6(14) . .
C3A C4A C8A 117(3) . .
C5A C4A Sm1 75.0(13) . .
C5A C4A C3A 112(2) . .
C5A C4A C8A 130(3) . .
C8A C4A Sm1 126.1(15) . .
C1A C5A Sm1 74.3(12) . .
C1A C5A C9A 128(3) . .
C4A C5A Sm1 75.8(13) . .
C4A C5A C1A 108(2) . .
C4A C5A C9A 123(3) . .
C9A C5A Sm1 122.6(15) . .
C2A C6A H6AA 109.5 . .
C2A C6A H6AB 109.5 . .
C2A C6A H6AC 109.5 . .
H6AA C6A H6AB 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C3A C7A H7AA 109.5 . .
C3A C7A H7AB 109.5 . .
C3A C7A H7AC 109.5 . .
H7AA C7A H7AB 109.5 . .
H7AA C7A H7AC 109.5 . .
H7AB C7A H7AC 109.5 . .
C4A C8A H8AA 109.5 . .
C4A C8A H8AB 109.5 . .
C4A C8A H8AC 109.5 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C5A C9A H9AA 109.5 . .
C5A C9A H9AB 109.5 . .
C5A C9A H9AC 109.5 . .
H9AA C9A H9AB 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C1A C10A H10D 109.5 . .
C1A C10A H10E 109.5 . .
C1A C10A H10F 109.5 . .
H10D C10A H10E 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
H18D C18A H18E 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C13A C18A H18D 109.5 . .
C13A C18A H18E 109.5 . .
C13A C18A H18F 109.5 . .
H16D C16A H16E 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C11A C16A H16D 109.5 . .
C11A C16A H16E 109.5 . .
C11A C16A H16F 109.5 . .
H20D C20A H20E 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C15A C20A H20D 109.5 . .
C15A C20A H20E 109.5 . .
C15A C20A H20F 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C12A C17A H17D 109.5 . .
C12A C17A H17E 109.5 . .
C12A C17A H17F 109.5 . .
H19D C19A H19E 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C14A C19A H19D 109.5 . .
C14A C19A H19E 109.5 . .
C14A C19A H19F 109.5 . .
C16A C11A Sm1 128.3(11) . .
C15A C11A Sm1 77.0(11) . .
C15A C11A C16A 133.1(19) . .
C15A C11A C12A 107.3(17) . .
C12A C11A Sm1 75.4(9) . .
C12A C11A C16A 116.6(16) . .
C20A C15A Sm1 115.5(11) . .
C11A C15A Sm1 73.6(11) . .
C11A C15A C20A 110.1(18) . .
C11A C15A C14A 111.2(19) . .
C14A C15A Sm1 75.3(11) . .
C14A C15A C20A 138.7(18) . .
C19A C14A Sm1 126.4(11) . .
C19A C14A C13A 130(2) . .
C15A C14A Sm1 75.3(11) . .
C15A C14A C19A 120(2) . .
C15A C14A C13A 108.9(17) . .
C13A C14A Sm1 74.4(9) . .
C18A C13A Sm1 120.5(11) . .
C18A C13A C14A 125(2) . .
C18A C13A C12A 130.6(19) . .
C14A C13A Sm1 74.6(9) . .
C12A C13A Sm1 73.6(9) . .
C12A C13A C14A 104.0(15) . .
C17A C12A Sm1 120.0(10) . .
C11A C12A Sm1 73.9(9) . .
C11A C12A C17A 123.3(17) . .
C11A C12A C13A 108.6(15) . .
C13A C12A Sm1 75.1(8) . .
C13A C12A C17A 127.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.360(5) .
Sm1 O2 2.364(5) 3_667
Sm1 C2 2.701(16) .
Sm1 C4 2.689(13) .
Sm1 C5 2.708(13) .
Sm1 C12 2.701(13) .
Sm1 C14 2.692(15) .
Sm1 C2A 2.69(2) .
Sm1 C11A 2.666(17) .
Sm1 C15A 2.71(2) .
Sm1 C13A 2.705(16) .
Sm1 C12A 2.685(15) .
S1 S2 2.420(5) 3_667
S1 S2 1.895(5) .
S1 O1 1.599(6) .
S1 O2 1.536(5) .
S2 S1 2.420(5) 3_667
S2 O1 1.570(6) .
S2 O2 1.568(6) .
O2 Sm1 2.364(5) 3_667
C1 C2 1.38(2) .
C1 C5 1.41(2) .
C1 C6 1.46(2) .
C2 C3 1.46(2) .
C2 C7 1.50(2) .
C3 C4 1.40(2) .
C3 C8 1.57(2) .
C4 C5 1.36(2) .
C4 C9 1.519(19) .
C5 C10 1.49(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 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 C12 1.51(2) .
C11 C15 1.37(2) .
C11 C16 1.53(2) .
C12 C13 1.41(2) .
C12 C17 1.46(2) .
C13 C14 1.41(2) .
C13 C18 1.50(2) .
C14 C15 1.40(2) .
C14 C19 1.53(2) .
C15 C20 1.52(2) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C1A C2A 1.37(4) .
C1A C5A 1.39(3) .
C1A C10A 1.52(3) .
C2A C3A 1.52(4) .
C2A C6A 1.53(3) .
C3A C4A 1.41(4) .
C3A C7A 1.49(4) .
C4A C5A 1.38(4) .
C4A C8A 1.46(3) .
C5A C9A 1.52(3) .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C18A C13A 1.44(2) .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C16A C11A 1.57(2) .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C20A C15A 1.59(3) .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C17A C12A 1.59(2) .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C19A C14A 1.44(2) .
C11A C15A 1.36(3) .
C11A C12A 1.42(3) .
C15A C14A 1.37(3) .
C14A C13A 1.45(3) .
C13A C12A 1.45(2) .
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_4
Sm1 C1 C2 C3 69.2(10) . .
Sm1 C1 C2 C7 -113.4(19) . .
Sm1 C1 C5 C4 -66.7(10) . .
Sm1 C1 C5 C10 112.8(14) . .
Sm1 C2 C3 C4 66.7(10) . .
Sm1 C2 C3 C8 -118.3(16) . .
Sm1 C3 C4 C5 70.4(10) . .
Sm1 C3 C4 C9 -122.8(16) . .
Sm1 C4 C5 C1 67.1(11) . .
Sm1 C4 C5 C10 -112.4(15) . .
Sm1 C11 C12 C13 -70.0(9) . .
Sm1 C11 C12 C17 119.0(12) . .
Sm1 C11 C15 C14 67.3(11) . .
Sm1 C11 C15 C20 -116.2(15) . .
Sm1 C12 C13 C14 -67.0(9) . .
Sm1 C12 C13 C18 115.9(12) . .
Sm1 C13 C14 C15 -69.6(10) . .
Sm1 C13 C14 C19 115.8(12) . .
Sm1 C14 C15 C11 -69.7(12) . .
Sm1 C14 C15 C20 113.6(14) . .
Sm1 C1A C2A C3A 67.6(16) . .
Sm1 C1A C2A C6A -114(3) . .
Sm1 C1A C5A C4A -68.9(16) . .
Sm1 C1A C5A C9A 119(2) . .
Sm1 C2A C3A C4A 71.7(16) . .
Sm1 C2A C3A C7A -113(3) . .
Sm1 C3A C4A C5A 65.7(17) . .
Sm1 C3A C4A C8A -123(2) . .
Sm1 C4A C5A C1A 68.0(15) . .
Sm1 C4A C5A C9A -120(2) . .
Sm1 C11A C15A C20A -111.7(13) . .
Sm1 C11A C15A C14A 66.6(14) . .
Sm1 C11A C12A C17A 115.7(14) . .
Sm1 C11A C12A C13A -67.6(11) . .
Sm1 C15A C14A C19A -123.8(15) . .
Sm1 C15A C14A C13A 67.5(12) . .
Sm1 C14A C13A C18A -116.8(16) . .
Sm1 C14A C13A C12A 68.3(10) . .
Sm1 C13A C12A C17A -116.7(15) . .
Sm1 C13A C12A C11A 66.9(11) . .
S1 S2 O1 Sm1 122.8(4) . .
S1 S2 O1 Sm1 37.7(4) 3_667 .
S1 S2 O1 S1 -85.1(2) 3_667 .
S1 S2 O2 Sm1 -38.2(3) 3_667 3_667
S1 S2 O2 Sm1 -123.2(4) . 3_667
S1 S2 O2 S1 85.1(2) 3_667 .
S2 S1 S2 S1 -0.002(1) 3_667 3_667
S2 S1 S2 O1 -97.4(3) 3_667 .
S2 S1 S2 O2 97.1(3) 3_667 .
S2 S1 O1 Sm1 -121.4(4) . .
S2 S1 O1 Sm1 -35.4(4) 3_667 .
S2 S1 O1 S2 85.9(2) 3_667 .
S2 S1 O2 Sm1 39.2(3) 3_667 3_667
S2 S1 O2 Sm1 125.4(4) . 3_667
S2 S1 O2 S2 -86.2(2) 3_667 .
O1 S1 S2 S1 97.4(3) . 3_667
O1 S1 S2 O2 -165.4(4) . .
O1 S1 O2 Sm1 137.3(3) . 3_667
O1 S1 O2 S2 11.9(3) . .
O1 S2 O2 Sm1 -135.4(3) . 3_667
O1 S2 O2 S1 -12.1(3) . .
O2 S1 S2 S1 -97.1(3) . 3_667
O2 S1 S2 O1 165.4(4) . .
O2 S1 O1 Sm1 -133.4(3) . .
O2 S1 O1 S2 -12.0(3) . .
O2 S2 O1 Sm1 134.5(3) . .
O2 S2 O1 S1 11.8(3) . .
C1 C2 C3 Sm1 -69.6(11) . .
C1 C2 C3 C4 -3.0(17) . .
C1 C2 C3 C8 172.1(16) . .
C2 C1 C5 Sm1 68.2(11) . .
C2 C1 C5 C4 1.5(17) . .
C2 C1 C5 C10 -179.0(14) . .
C2 C3 C4 Sm1 -66.6(10) . .
C2 C3 C4 C5 3.8(16) . .
C2 C3 C4 C9 170.6(15) . .
C3 C4 C5 Sm1 -70.4(10) . .
C3 C4 C5 C1 -3.4(16) . .
C3 C4 C5 C10 177.2(15) . .
C5 C1 C2 Sm1 -68.2(10) . .
C5 C1 C2 C3 0.9(17) . .
C5 C1 C2 C7 178.4(17) . .
C6 C1 C2 Sm1 123.7(15) . .
C6 C1 C2 C3 -167.1(15) . .
C6 C1 C2 C7 10(3) . .
C6 C1 C5 Sm1 -125.0(18) . .
C6 C1 C5 C4 168.3(16) . .
C6 C1 C5 C10 -12(3) . .
C7 C2 C3 Sm1 112.4(14) . .
C7 C2 C3 C4 179.1(14) . .
C7 C2 C3 C8 -6(2) . .
C8 C3 C4 Sm1 118.3(15) . .
C8 C3 C4 C5 -171.3(14) . .
C8 C3 C4 C9 -5(3) . .
C9 C4 C5 Sm1 122.2(15) . .
C9 C4 C5 C1 -170.7(15) . .
C9 C4 C5 C10 10(2) . .
C11 C12 C13 Sm1 70.9(9) . .
C11 C12 C13 C14 3.9(15) . .
C11 C12 C13 C18 -173.3(12) . .
C12 C11 C15 Sm1 -64.6(9) . .
C12 C11 C15 C14 2.7(17) . .
C12 C11 C15 C20 179.3(14) . .
C12 C13 C14 Sm1 67.2(9) . .
C12 C13 C14 C15 -2.3(16) . .
C12 C13 C14 C19 -176.9(11) . .
C13 C14 C15 Sm1 69.3(10) . .
C13 C14 C15 C11 -0.4(17) . .
C13 C14 C15 C20 -177.1(13) . .
C15 C11 C12 Sm1 66.0(11) . .
C15 C11 C12 C13 -4.0(15) . .
C15 C11 C12 C17 -175.1(13) . .
C16 C11 C12 Sm1 -125.5(16) . .
C16 C11 C12 C13 164.5(14) . .
C16 C11 C12 C17 -6(2) . .
C16 C11 C15 Sm1 124.9(12) . .
C16 C11 C15 C14 -167.7(13) . .
C16 C11 C15 C20 9(2) . .
C17 C12 C13 Sm1 -120.7(16) . .
C17 C12 C13 C14 172.3(15) . .
C17 C12 C13 C18 -5(2) . .
C18 C13 C14 Sm1 -116.0(14) . .
C18 C13 C14 C15 174.4(14) . .
C18 C13 C14 C19 0(2) . .
C19 C14 C15 Sm1 -117.2(16) . .
C19 C14 C15 C11 173.1(15) . .
C19 C14 C15 C20 -4(2) . .
C1A C2A C3A Sm1 -69.0(16) . .
C1A C2A C3A C4A 3(3) . .
C1A C2A C3A C7A 178(3) . .
C2A C1A C5A Sm1 67.8(15) . .
C2A C1A C5A C4A -1(2) . .
C2A C1A C5A C9A -173(2) . .
C2A C3A C4A Sm1 -69.2(15) . .
C2A C3A C4A C5A -3(3) . .
C2A C3A C4A C8A 168(2) . .
C3A C4A C5A Sm1 -64.9(18) . .
C3A C4A C5A C1A 3(3) . .
C3A C4A C5A C9A 175(2) . .
C5A C1A C2A Sm1 -68.7(15) . .
C5A C1A C2A C3A -1(3) . .
C5A C1A C2A C6A 177(2) . .
C6A C2A C3A Sm1 113(3) . .
C6A C2A C3A C4A -175(2) . .
C6A C2A C3A C7A 0(5) . .
C7A C3A C4A Sm1 116(3) . .
C7A C3A C4A C5A -178(3) . .
C7A C3A C4A C8A -7(4) . .
C8A C4A C5A Sm1 125(3) . .
C8A C4A C5A C1A -167(2) . .
C8A C4A C5A C9A 5(4) . .
C10A C1A C2A Sm1 118(3) . .
C10A C1A C2A C3A -174(3) . .
C10A C1A C2A C6A 4(4) . .
C10A C1A C5A Sm1 -118(2) . .
C10A C1A C5A C4A 173(2) . .
C10A C1A C5A C9A 1(4) . .
C18A C13A C12A Sm1 116.4(17) . .
C18A C13A C12A C17A 0(3) . .
C18A C13A C12A C11A -176.8(16) . .
C16A C11A C15A Sm1 131(2) . .
C16A C11A C15A C20A 19(3) . .
C16A C11A C15A C14A -162.5(18) . .
C16A C11A C12A Sm1 -125.8(13) . .
C16A C11A C12A C17A -10(2) . .
C16A C11A C12A C13A 166.6(13) . .
C20A C15A C14A Sm1 112(2) . .
C20A C15A C14A C19A -12(3) . .
C20A C15A C14A C13A 179(2) . .
C19A C14A C13A Sm1 124.6(18) . .
C19A C14A C13A C18A 8(3) . .
C19A C14A C13A C12A -167.1(17) . .
C11A C15A C14A Sm1 -65.5(14) . .
C11A C15A C14A C19A 170.7(15) . .
C11A C15A C14A C13A 2(2) . .
C15A C11A C12A Sm1 71.0(13) . .
C15A C11A C12A C17A -173.3(15) . .
C15A C11A C12A C13A 3.4(19) . .
C15A C14A C13A Sm1 -68.1(13) . .
C15A C14A C13A C18A 175.2(16) . .
C15A C14A C13A C12A 0.2(18) . .
C14A C13A C12A Sm1 -69.1(10) . .
C14A C13A C12A C17A 174.3(15) . .
C14A C13A C12A C11A -2.2(17) . .
C12A C11A C15A Sm1 -69.9(11) . .
C12A C11A C15A C20A 178.4(13) . .
C12A C11A C15A C14A -3(2) . .
