#------------------------------------------------------------------------------
#$Date: 2015-10-09 15:57:52 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/48/7054805.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_7054805
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         'C80 H120 O12 S6 Sm4, 2(C7 H8)'
_chemical_formula_sum            'C94 H136 O12 S6 Sm4'
_chemical_formula_weight         2251.78
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-01-20
_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                97.595(16)
_cell_angle_beta                 101.297(15)
_cell_angle_gamma                112.448(15)
_cell_formula_units_Z            1
_cell_length_a                   12.415(2)
_cell_length_b                   12.471(3)
_cell_length_c                   17.870(3)
_cell_measurement_temperature    100
_cell_volume                     2441.3(9)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, 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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.1583
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.815
_diffrn_source                   'sealed X-ray tube, 12x0.4mm LFF'
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.7880
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red, X-Shape'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.073
_refine_diff_density_max         4.480
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0867
_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)+(0.1192P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5647
_reflns_number_total             9596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00318k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7054804--7054807.cif.'
_cod_database_code               7054805
_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 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C41
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
6.b Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C36(H36A,H36B,
 H36C), C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C16(H16A,H16B,H16C), C39(H39A,
 H39B,H39C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C37(H37A,H37B,H37C), C1A(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C), C18(H18A,H18B,H18C),
  C6(H6A,H6B,H6C), C47(H47A,H47B,H47C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sm1 Sm 0.82873(6) 0.24721(6) 0.25732(3) 0.0332(2) Uani 1 1 d . .
Sm2 Sm 1.12302(6) 0.43552(6) 0.02128(4) 0.0298(2) Uani 1 1 d . .
S1 S 0.9334(3) 0.2037(3) 0.08778(18) 0.0362(7) Uani 1 1 d . .
S2 S 0.8328(3) 0.3305(3) 0.07387(17) 0.0306(7) Uani 1 1 d . .
S3 S 0.8751(3) 0.3174(3) -0.14651(18) 0.0330(7) Uani 1 1 d . .
O1 O 0.9187(9) 0.1856(9) 0.1669(5) 0.040(2) Uani 1 1 d . .
O3 O 0.8330(8) 0.3520(8) 0.1590(5) 0.036(2) Uani 1 1 d . .
O2 O 1.0568(8) 0.2970(9) 0.0959(5) 0.039(2) Uani 1 1 d . .
O5 O 0.8107(8) 0.3874(8) -0.1133(5) 0.038(2) Uani 1 1 d . .
O4 O 0.9345(8) 0.4374(8) 0.0611(5) 0.0333(19) Uani 1 1 d . .
O6 O 0.9536(8) 0.2980(8) -0.0767(5) 0.038(2) Uani 1 1 d . .
C34 C 0.7206(16) 0.1499(15) -0.3232(8) 0.054(4) Uani 1 1 d . .
C38 C 0.862(3) 0.047(2) -0.3487(12) 0.097(8) Uani 1 1 d . .
H38A H 0.8046 -0.0315 -0.3810 0.146 Uiso 1 1 calc GR .
H38B H 0.9325 0.0413 -0.3171 0.146 Uiso 1 1 calc GR .
H38C H 0.8878 0.1023 -0.3827 0.146 Uiso 1 1 calc GR .
C32 C 0.8139(15) 0.0966(13) -0.2199(8) 0.048(4) Uani 1 1 d . .
C14 C 0.6490(14) 0.0385(14) 0.1765(9) 0.050(4) Uani 1 1 d . .
C20 C 0.737(2) -0.0561(18) 0.2816(12) 0.071(5) Uani 1 1 d . .
H20A H 0.8250 -0.0143 0.2900 0.106 Uiso 1 1 calc GR .
H20B H 0.7065 -0.1323 0.2436 0.106 Uiso 1 1 calc GR .
H20C H 0.7197 -0.0707 0.3313 0.106 Uiso 1 1 calc GR .
C30 C 1.1692(17) 0.251(2) -0.1437(9) 0.067(5) Uani 1 1 d . .
H30A H 1.1397 0.1684 -0.1390 0.101 Uiso 1 1 calc GR .
H30B H 1.2243 0.2648 -0.1775 0.101 Uiso 1 1 calc GR .
H30C H 1.1005 0.2682 -0.1668 0.101 Uiso 1 1 calc GR .
C23 C 1.3616(13) 0.4997(15) 0.0334(10) 0.050(4) Uani 1 1 d . .
C25 C 1.2371(15) 0.3349(16) -0.0619(9) 0.052(4) Uani 1 1 d . .
C36 C 0.6799(16) 0.1217(16) -0.1305(9) 0.059(4) Uani 1 1 d . .
H36A H 0.7337 0.1116 -0.0866 0.088 Uiso 1 1 calc GR .
H36B H 0.6109 0.0450 -0.1556 0.088 Uiso 1 1 calc GR .
H36C H 0.6508 0.1798 -0.1110 0.088 Uiso 1 1 calc GR .
C35 C 0.6844(13) 0.1887(14) -0.2634(8) 0.045(3) Uani 1 1 d . .
C40 C 0.5985(16) 0.2428(17) -0.2638(9) 0.059(4) Uani 1 1 d . .
H40A H 0.6425 0.3280 -0.2390 0.088 Uiso 1 1 calc GR .
H40B H 0.5411 0.2041 -0.2347 0.088 Uiso 1 1 calc GR .
H40C H 0.5544 0.2326 -0.3180 0.088 Uiso 1 1 calc GR .
C28 C 1.4526(16) 0.6248(18) 0.0743(15) 0.081(6) Uani 1 1 d . .
H28A H 1.4172 0.6810 0.0633 0.121 Uiso 1 1 calc GR .
H28B H 1.5250 0.6438 0.0552 0.121 Uiso 1 1 calc GR .
H28C H 1.4747 0.6310 0.1309 0.121 Uiso 1 1 calc GR .
C16 C 0.6249(17) 0.0864(18) 0.3792(9) 0.067(5) Uani 1 1 d . .
H16A H 0.6772 0.0523 0.4050 0.101 Uiso 1 1 calc GR .
H16B H 0.5405 0.0367 0.3765 0.101 Uiso 1 1 calc GR .
H16C H 0.6484 0.1672 0.4093 0.101 Uiso 1 1 calc GR .
C24 C 1.3056(15) 0.4537(15) -0.0480(9) 0.049(4) Uani 1 1 d . .
C4 C 1.0441(13) 0.3286(14) 0.3609(7) 0.043(3) Uani 1 1 d . .
C39 C 0.6830(19) 0.1613(19) -0.4063(9) 0.069(5) Uani 1 1 d . .
H39A H 0.5966 0.1432 -0.4207 0.104 Uiso 1 1 calc GR .
H39B H 0.6983 0.1052 -0.4419 0.104 Uiso 1 1 calc GR .
H39C H 0.7298 0.2428 -0.4103 0.104 Uiso 1 1 calc GR .
C5 C 0.9113(13) 0.3927(14) 0.4007(8) 0.043(3) Uani 1 1 d . .
C33 C 0.8018(19) 0.0932(15) -0.2956(9) 0.064(5) Uani 1 1 d . .
C26 C 1.1931(19) 0.1737(17) 0.0220(12) 0.065(5) Uani 1 1 d . .
H26A H 1.1557 0.1722 0.0655 0.098 Uiso 1 1 calc GR .
H26B H 1.2575 0.1464 0.0339 0.098 Uiso 1 1 calc GR .
H26C H 1.1318 0.1211 -0.0260 0.098 Uiso 1 1 calc GR .
C27 C 1.3572(17) 0.403(2) 0.1576(10) 0.066(5) Uani 1 1 d . .
H27A H 1.4207 0.4818 0.1854 0.098 Uiso 1 1 calc GR .
H27B H 1.3875 0.3422 0.1650 0.098 Uiso 1 1 calc GR .
H27C H 1.2866 0.3871 0.1784 0.098 Uiso 1 1 calc GR .
C31 C 0.7493(13) 0.1663(12) -0.1901(8) 0.041(3) Uani 1 1 d . .
C19 C 0.665(2) -0.0310(19) 0.1050(11) 0.085(7) Uani 1 1 d . .
H19A H 0.6694 0.0136 0.0636 0.127 Uiso 1 1 calc GR .
H19B H 0.5959 -0.1091 0.0856 0.127 Uiso 1 1 calc GR .
H19C H 0.7397 -0.0418 0.1202 0.127 Uiso 1 1 calc GR .
C7 C 1.1267(13) 0.4783(15) 0.2768(9) 0.052(4) Uani 1 1 d . .
H7A H 1.1804 0.4387 0.2719 0.078 Uiso 1 1 calc GR .
H7B H 1.1753 0.5631 0.3015 0.078 Uiso 1 1 calc GR .
H7C H 1.0770 0.4700 0.2247 0.078 Uiso 1 1 calc GR .
C8 C 1.1232(16) 0.2618(19) 0.3535(10) 0.062(5) Uani 1 1 d . .
H8A H 1.0755 0.1766 0.3486 0.093 Uiso 1 1 calc GR .
H8B H 1.1920 0.2925 0.4003 0.093 Uiso 1 1 calc GR .
H8C H 1.1529 0.2731 0.3070 0.093 Uiso 1 1 calc GR .
C9 C 0.9459(19) 0.2246(19) 0.4612(10) 0.073(6) Uani 1 1 d . .
H9A H 0.8738 0.2141 0.4794 0.109 Uiso 1 1 calc GR .
H9B H 1.0174 0.2575 0.5063 0.109 Uiso 1 1 calc GR .
H9C H 0.9369 0.1473 0.4331 0.109 Uiso 1 1 calc GR .
C22 C 1.3209(15) 0.3998(15) 0.0703(9) 0.047(4) Uani 1 1 d . .
C10 C 0.8297(15) 0.4175(17) 0.4442(9) 0.062(5) Uani 1 1 d . .
H10A H 0.8055 0.4766 0.4241 0.093 Uiso 1 1 calc GR .
H10B H 0.8722 0.4485 0.5001 0.093 Uiso 1 1 calc GR .
H10C H 0.7576 0.3437 0.4372 0.093 Uiso 1 1 calc GR .
C37 C 0.8715(19) 0.0346(15) -0.1708(10) 0.062(5) Uani 1 1 d . .
H37A H 0.8993 0.0778 -0.1158 0.093 Uiso 1 1 calc GR .
H37B H 0.9406 0.0323 -0.1885 0.093 Uiso 1 1 calc GR .
H37C H 0.8123 -0.0469 -0.1760 0.093 Uiso 1 1 calc GR .
C11 C 0.6382(13) 0.0910(13) 0.2971(8) 0.043(3) Uani 1 1 d . .
C1 C 0.9661(14) 0.4650(13) 0.3508(8) 0.046(3) Uani 1 1 d . .
C12 C 0.5885(13) 0.1542(14) 0.2495(10) 0.048(4) Uani 1 1 d . .
C1A C 0.5421(17) 0.145(2) 0.1010(12) 0.082(7) Uani 1 1 d . .
H1AA H 0.5442 0.2248 0.1148 0.123 Uiso 1 1 calc GR .
H1AB H 0.4582 0.0868 0.0775 0.123 Uiso 1 1 calc GR .
H1AC H 0.5898 0.1444 0.0634 0.123 Uiso 1 1 calc GR .
C13 C 0.5940(13) 0.1141(14) 0.1730(8) 0.050(4) Uani 1 1 d . .
C2 C 1.3394(19) 0.522(2) -0.1117(12) 0.074(6) Uani 1 1 d . .
H2A H 1.2656 0.5149 -0.1480 0.111 Uiso 1 1 calc GR .
H2B H 1.3827 0.4875 -0.1405 0.111 Uiso 1 1 calc GR .
H2C H 1.3914 0.6058 -0.0872 0.111 Uiso 1 1 calc GR .
C15 C 0.9608(15) 0.3095(15) 0.4064(8) 0.048(4) Uani 1 1 d . .
C18 C 0.5238(17) 0.229(2) 0.2696(14) 0.079(6) Uani 1 1 d . .
H18A H 0.5289 0.2407 0.3258 0.119 Uiso 1 1 calc GR .
H18B H 0.4387 0.1889 0.2394 0.119 Uiso 1 1 calc GR .
H18C H 0.5615 0.3067 0.2569 0.119 Uiso 1 1 calc GR .
C17 C 0.6761(13) 0.0204(13) 0.2501(9) 0.046(4) Uani 1 1 d . .
C3 C 1.0478(11) 0.4233(12) 0.3254(8) 0.034(3) Uani 1 1 d . .
C21 C 1.2461(14) 0.2994(14) 0.0105(9) 0.045(3) Uani 1 1 d . .
C6 C 0.9428(17) 0.5663(16) 0.3281(12) 0.065(5) Uani 1 1 d . .
H6A H 0.9735 0.5849 0.2827 0.098 Uiso 1 1 calc GR .
H6B H 0.9841 0.6363 0.3721 0.098 Uiso 1 1 calc GR .
H6C H 0.8556 0.5446 0.3146 0.098 Uiso 1 1 calc GR .
C41 C 0.5053(16) 0.6165(19) 0.4346(11) 0.109(8) Uani 1 1 d D U
C42 C 0.5121(18) 0.5485(15) 0.3690(11) 0.115(10) Uani 1 1 d G .
H42 H 0.4473 0.4734 0.3433 0.137 Uiso 1 1 calc R .
C43 C 0.614(2) 0.591(2) 0.3410(9) 0.109(9) Uani 1 1 d G .
H43 H 0.6185 0.5441 0.2961 0.131 Uiso 1 1 calc R .
C44 C 0.7087(17) 0.701(2) 0.3785(12) 0.105(9) Uani 1 1 d G .
H44 H 0.7782 0.7292 0.3594 0.126 Uiso 1 1 calc R .
C45 C 0.7019(16) 0.7685(16) 0.4442(11) 0.117(10) Uani 1 1 d G .
H45 H 0.7667 0.8436 0.4699 0.140 Uiso 1 1 calc R .
C46 C 0.6002(19) 0.7265(18) 0.4722(8) 0.112(9) Uani 1 1 d G .
H46 H 0.5955 0.7729 0.5171 0.134 Uiso 1 1 calc R .
C47 C 0.405(2) 0.579(4) 0.4641(19) 0.145(13) Uani 1 1 d D .
H47A H 0.3352 0.5781 0.4267 0.217 Uiso 1 1 calc GR .
H47B H 0.4218 0.6334 0.5141 0.217 Uiso 1 1 calc GR .
H47C H 0.3865 0.4983 0.4725 0.217 Uiso 1 1 calc GR .
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 C14 78.9(4) . .
O1 Sm1 C4 86.2(4) . .
O1 Sm1 C5 135.0(4) . .
O1 Sm1 C11 122.3(4) . .
O1 Sm1 C1 114.6(4) . .
O1 Sm1 C12 126.2(4) . .
O1 Sm1 C13 97.1(4) . .
O1 Sm1 C15 114.0(4) . .
O1 Sm1 C17 92.5(4) . .
O1 Sm1 C3 86.0(4) . .
O3 Sm1 O1 70.1(3) . .
O3 Sm1 C14 98.6(4) . .
O3 Sm1 C4 112.1(4) . .
O3 Sm1 C5 111.8(4) . .
O3 Sm1 C11 130.4(4) . .
O3 Sm1 C1 83.5(4) . .
O3 Sm1 C12 100.8(4) . .
O3 Sm1 C13 83.7(4) . .
O3 Sm1 C15 132.0(4) . .
O3 Sm1 C17 127.8(4) . .
O3 Sm1 C3 83.5(4) . .
C14 Sm1 C5 140.0(4) . .
C14 Sm1 C11 48.5(4) . .
C14 Sm1 C1 166.0(5) . .
C14 Sm1 C12 49.3(5) . .
C14 Sm1 C13 29.1(5) . .
C14 Sm1 C15 129.4(5) . .
C14 Sm1 C17 29.3(5) . .
C4 Sm1 C14 138.9(5) . .
C4 Sm1 C5 50.3(4) . .
C4 Sm1 C11 116.3(4) . .
C4 Sm1 C1 50.1(5) . .
C4 Sm1 C12 140.7(4) . .
C4 Sm1 C13 164.0(5) . .
C4 Sm1 C15 30.6(4) . .
C4 Sm1 C17 115.4(5) . .
C4 Sm1 C3 30.5(4) . .
C5 Sm1 C11 91.6(4) . .
C5 Sm1 C12 98.2(4) . .
C5 Sm1 C13 127.9(5) . .
C5 Sm1 C17 114.5(4) . .
C11 Sm1 C12 30.6(5) . .
C11 Sm1 C13 49.0(4) . .
C1 Sm1 C5 30.9(4) . .
C1 Sm1 C11 120.4(4) . .
C1 Sm1 C12 116.7(5) . .
C1 Sm1 C13 138.9(5) . .
C1 Sm1 C17 145.4(4) . .
C12 Sm1 C13 30.1(5) . .
C15 Sm1 C5 30.2(5) . .
C15 Sm1 C11 89.7(4) . .
C15 Sm1 C1 50.3(5) . .
C15 Sm1 C12 110.3(5) . .
C15 Sm1 C13 138.1(4) . .
C15 Sm1 C17 100.1(5) . .
C17 Sm1 C11 30.1(4) . .
C17 Sm1 C12 50.5(5) . .
C17 Sm1 C13 49.0(5) . .
C3 Sm1 C14 163.0(5) . .
C3 Sm1 C5 51.2(4) . .
C3 Sm1 C11 139.8(4) . .
C3 Sm1 C1 30.8(4) . .
C3 Sm1 C12 147.2(4) . .
C3 Sm1 C13 164.9(5) . .
C3 Sm1 C15 50.8(4) . .
C3 Sm1 C17 145.9(5) . .
O2 Sm2 Sm2 106.3(2) . 2_765
O2 Sm2 O4 68.7(3) . .
O2 Sm2 O4 144.9(3) . 2_765
O2 Sm2 O6 83.6(3) . .
O2 Sm2 C23 110.0(4) . .
O2 Sm2 C25 100.6(4) . .
O2 Sm2 C24 122.9(4) . .
O2 Sm2 C22 79.0(4) . .
O2 Sm2 C21 74.1(4) . .
O5 Sm2 Sm2 72.0(2) 2_765 2_765
O5 Sm2 O2 101.0(3) 2_765 .
O5 Sm2 O4 78.6(3) 2_765 2_765
O5 Sm2 O4 73.6(3) 2_765 .
O5 Sm2 O6 141.6(3) 2_765 .
O5 Sm2 C23 84.7(4) 2_765 .
O5 Sm2 C25 133.4(4) 2_765 .
O5 Sm2 C24 107.1(4) 2_765 .
O5 Sm2 C22 95.1(4) 2_765 .
O5 Sm2 C21 125.2(4) 2_765 .
O4 Sm2 Sm2 39.66(18) 2_765 2_765
O4 Sm2 Sm2 38.16(19) . 2_765
O4 Sm2 O4 77.8(3) 2_765 .
O4 Sm2 C23 157.2(4) . .
O4 Sm2 C23 104.9(4) 2_765 .
O4 Sm2 C25 104.8(4) 2_765 .
O4 Sm2 C25 152.9(4) . .
O4 Sm2 C24 167.1(4) . .
O4 Sm2 C24 89.7(4) 2_765 .
O4 Sm2 C22 142.5(4) . .
O4 Sm2 C22 136.0(4) 2_765 .
O4 Sm2 C21 141.2(4) . .
O4 Sm2 C21 134.9(4) 2_765 .
O6 Sm2 Sm2 70.2(2) . 2_765
O6 Sm2 O4 72.8(3) . .
O6 Sm2 O4 76.7(3) . 2_765
O6 Sm2 C23 130.0(4) . .
O6 Sm2 C25 81.5(4) . .
O6 Sm2 C24 101.6(4) . .
O6 Sm2 C22 123.0(4) . .
O6 Sm2 C21 92.9(4) . .
C23 Sm2 Sm2 139.9(4) . 2_765
C23 Sm2 C25 49.2(5) . .
C23 Sm2 C24 30.1(5) . .
C25 Sm2 Sm2 137.9(3) . 2_765
C25 Sm2 C24 28.7(5) . .
C24 Sm2 Sm2 129.3(3) . 2_765
C22 Sm2 Sm2 166.6(4) . 2_765
C22 Sm2 C23 31.4(5) . .
C22 Sm2 C25 50.0(5) . .
C22 Sm2 C24 50.3(4) . .
C22 Sm2 C21 30.1(5) . .
C21 Sm2 Sm2 162.8(4) . 2_765
C21 Sm2 C23 50.0(5) . .
C21 Sm2 C25 30.3(5) . .
C21 Sm2 C24 49.0(4) . .
O1 S1 S2 97.2(4) . .
O2 S1 S2 95.8(4) . .
O2 S1 O1 109.8(6) . .
O3 S2 S1 93.8(4) . .
O3 S2 O4 109.1(5) . .
O4 S2 S1 98.9(4) . .
O5 S3 O6 107.1(5) . .
O5 S3 C31 102.5(6) . .
O6 S3 C31 103.4(6) . .
S1 O1 Sm1 136.6(6) . .
S2 O3 Sm1 136.5(5) . .
S1 O2 Sm2 130.5(5) . .
S3 O5 Sm2 133.6(5) . 2_765
Sm2 O4 Sm2 102.2(3) 2_765 .
S2 O4 Sm2 117.9(5) . 2_765
S2 O4 Sm2 125.9(5) . .
S3 O6 Sm2 130.1(5) . .
C35 C34 C39 124.8(17) . .
C35 C34 C33 109.9(13) . .
C33 C34 C39 125.3(14) . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
C33 C32 C31 108.7(15) . .
C33 C32 C37 127.7(16) . .
C37 C32 C31 123.4(12) . .
C19 C14 Sm1 119.3(11) . .
C13 C14 Sm1 77.6(9) . .
C13 C14 C19 124.6(17) . .
C13 C14 C17 111.9(14) . .
C17 C14 Sm1 76.6(9) . .
C17 C14 C19 123.1(18) . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
C28 C23 Sm2 120.1(10) . .
C24 C23 Sm2 76.0(8) . .
C24 C23 C28 127.7(17) . .
C24 C23 C22 106.3(14) . .
C22 C23 Sm2 72.5(8) . .
C22 C23 C28 125.9(17) . .
C30 C25 Sm2 120.8(11) . .
C24 C25 Sm2 75.9(8) . .
C24 C25 C30 125.1(16) . .
C24 C25 C21 108.8(15) . .
C21 C25 Sm2 73.3(8) . .
C21 C25 C30 126.0(17) . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
C34 C35 C40 129.2(14) . .
C34 C35 C31 107.4(14) . .
C40 C35 C31 123.4(13) . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
C23 C24 Sm2 73.9(7) . .
C23 C24 C2 124.6(17) . .
C25 C24 Sm2 75.5(8) . .
C25 C24 C23 109.6(13) . .
C25 C24 C2 124.6(16) . .
C2 C24 Sm2 127.5(10) . .
C8 C4 Sm1 118.5(10) . .
C15 C4 Sm1 75.2(9) . .
C15 C4 C8 126.0(14) . .
C3 C4 Sm1 75.0(8) . .
C3 C4 C8 124.5(13) . .
C3 C4 C15 109.5(13) . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C10 C5 Sm1 122.6(10) . .
C1 C5 Sm1 74.5(8) . .
C1 C5 C10 123.4(15) . .
C15 C5 Sm1 74.3(8) . .
C15 C5 C10 129.0(15) . .
C15 C5 C1 107.1(12) . .
C34 C33 C38 121.9(16) . .
C32 C33 C34 109.4(14) . .
C32 C33 C38 129(2) . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
C32 C31 S3 102.3(10) . .
C32 C31 C36 117.6(13) . .
C32 C31 C35 104.1(12) . .
C36 C31 S3 110.8(10) . .
C35 C31 S3 100.5(9) . .
C35 C31 C36 119.0(13) . .
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 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C9 H9A 109.5 . .
C15 C9 H9B 109.5 . .
C15 C9 H9C 109.5 . .
C23 C22 Sm2 76.1(8) . .
C23 C22 C27 126.6(16) . .
C27 C22 Sm2 115.5(9) . .
C21 C22 Sm2 76.2(9) . .
C21 C22 C23 106.9(13) . .
C21 C22 C27 126.5(15) . .
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 . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C16 C11 Sm1 126.6(10) . .
C12 C11 Sm1 74.7(7) . .
C12 C11 C16 122.4(15) . .
C17 C11 Sm1 74.4(7) . .
C17 C11 C16 127.7(16) . .
C17 C11 C12 108.8(12) . .
C5 C1 Sm1 74.6(8) . .
C5 C1 C6 126.8(15) . .
C3 C1 Sm1 73.9(8) . .
C3 C1 C5 108.4(13) . .
C3 C1 C6 124.8(14) . .
C6 C1 Sm1 117.3(11) . .
C11 C12 Sm1 74.6(8) . .
C11 C12 C18 129.3(15) . .
C13 C12 Sm1 75.2(8) . .
C13 C12 C11 104.8(13) . .
C13 C12 C18 125.1(17) . .
C18 C12 Sm1 123.1(11) . .
H1AA C1A H1AB 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C13 C1A H1AA 109.5 . .
C13 C1A H1AB 109.5 . .
C13 C1A H1AC 109.5 . .
C14 C13 Sm1 73.2(9) . .
C14 C13 C12 108.3(14) . .
C14 C13 C1A 126.4(17) . .
C12 C13 Sm1 74.7(8) . .
C12 C13 C1A 125.3(18) . .
C1A C13 Sm1 120.5(10) . .
C24 C2 H2A 109.5 . .
C24 C2 H2B 109.5 . .
C24 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C15 Sm1 74.3(8) . .
C4 C15 C9 123.4(16) . .
C5 C15 Sm1 75.4(8) . .
C5 C15 C4 108.4(13) . .
C5 C15 C9 127.6(15) . .
C9 C15 Sm1 123.7(11) . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C17 Sm1 74.0(8) . .
C14 C17 C20 130.4(14) . .
C14 C17 C11 106.1(15) . .
C20 C17 Sm1 114.9(11) . .
C11 C17 Sm1 75.5(8) . .
C11 C17 C20 123.5(14) . .
C4 C3 Sm1 74.5(8) . .
C4 C3 C7 128.2(13) . .
C4 C3 C1 106.5(11) . .
C7 C3 Sm1 119.8(9) . .
C1 C3 Sm1 75.2(8) . .
C1 C3 C7 125.0(14) . .
C25 C21 Sm2 76.4(8) . .
C25 C21 C26 126.8(16) . .
C26 C21 Sm2 119.8(10) . .
C22 C21 Sm2 73.7(8) . .
C22 C21 C25 108.4(14) . .
C22 C21 C26 124.6(15) . .
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 . .
C42 C41 C46 120.0 . .
C47 C41 C42 122(2) . .
C47 C41 C46 118(2) . .
C41 C42 H42 120.0 . .
C41 C42 C43 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 H44 120.0 . .
C43 C44 C45 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C41 C46 H46 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C47 H47A 109.5 . .
C41 C47 H47B 109.5 . .
C41 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.341(8) .
Sm1 O3 2.322(8) .
Sm1 C14 2.674(15) .
Sm1 C4 2.664(14) .
Sm1 C5 2.690(13) .
Sm1 C11 2.720(12) .
Sm1 C1 2.688(15) .
Sm1 C12 2.722(14) .
Sm1 C13 2.728(14) .
Sm1 C15 2.675(14) .
Sm1 C17 2.706(13) .
Sm1 C3 2.671(13) .
Sm2 Sm2 3.9572(15) 2_765
Sm2 O2 2.322(9) .
Sm2 O5 2.320(10) 2_765
Sm2 O4 2.502(9) 2_765
Sm2 O4 2.584(8) .
Sm2 O6 2.332(9) .
Sm2 C23 2.712(14) .
Sm2 C25 2.734(13) .
Sm2 C24 2.739(12) .
Sm2 C22 2.665(14) .
Sm2 C21 2.695(14) .
S1 S2 2.369(5) .
S1 O1 1.496(8) .
S1 O2 1.493(10) .
S2 O3 1.509(8) .
S2 O4 1.527(9) .
S3 O5 1.528(10) .
S3 O6 1.533(10) .
S3 C31 1.867(14) .
O5 Sm2 2.320(10) 2_765
O4 Sm2 2.502(9) 2_765
C34 C35 1.34(2) .
C34 C39 1.51(2) .
C34 C33 1.48(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C38 C33 1.50(3) .
C32 C33 1.33(2) .
C32 C31 1.50(2) .
C32 C37 1.49(2) .
C14 C19 1.54(2) .
C14 C13 1.36(2) .
C14 C17 1.36(2) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 C17 1.53(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 C25 1.54(2) .
C23 C28 1.51(3) .
C23 C24 1.42(2) .
C23 C22 1.45(2) .
C25 C24 1.36(2) .
C25 C21 1.42(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36 C31 1.529(19) .
C35 C40 1.46(2) .
C35 C31 1.52(2) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C16 C11 1.515(17) .
C24 C2 1.536(19) .
C4 C8 1.52(2) .
C4 C15 1.408(19) .
C4 C3 1.40(2) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C5 C10 1.49(2) .
C5 C1 1.43(2) .
C5 C15 1.40(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 C21 1.51(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 C22 1.53(2) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C7 C3 1.470(17) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9 C15 1.52(2) .
C22 C21 1.39(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C11 C12 1.44(2) .
C11 C17 1.41(2) .
C1 C3 1.424(19) .
C1 C6 1.49(2) .
C12 C13 1.42(2) .
C12 C18 1.50(3) .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C1A C13 1.49(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 C47 1.389(18) .
C42 H42 0.9500 .
C42 C43 1.3900 .
C43 H43 0.9500 .
C43 C44 1.3900 .
C44 H44 0.9500 .
C44 C45 1.3900 .
C45 H45 0.9500 .
C45 C46 1.3900 .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 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_4
Sm1 C14 C13 C12 -67.1(10) .
Sm1 C14 C13 C1A 115.9(15) .
Sm1 C14 C17 C20 -109.3(17) .
Sm1 C14 C17 C11 69.3(10) .
Sm1 C4 C15 C5 -68.4(10) .
Sm1 C4 C15 C9 120.3(15) .
Sm1 C4 C3 C7 -116.0(14) .
Sm1 C4 C3 C1 69.0(10) .
Sm1 C5 C1 C3 -66.8(10) .
Sm1 C5 C1 C6 112.9(16) .
Sm1 C5 C15 C4 67.6(10) .
Sm1 C5 C15 C9 -121.5(17) .
Sm1 C11 C12 C13 69.7(9) .
Sm1 C11 C12 C18 -120.5(17) .
Sm1 C11 C17 C14 -68.3(10) .
Sm1 C11 C17 C20 110.5(15) .
Sm1 C1 C3 C4 -68.5(9) .
Sm1 C1 C3 C7 116.3(14) .
Sm1 C12 C13 C14 66.1(10) .
Sm1 C12 C13 C1A -116.9(15) .
Sm2 C23 C24 C25 -67.7(10) .
Sm2 C23 C24 C2 124.8(14) .
Sm2 C23 C22 C27 -111.7(14) .
Sm2 C23 C22 C21 70.6(10) .
Sm2 C25 C24 C23 66.6(10) .
Sm2 C25 C24 C2 -125.8(14) .
Sm2 C25 C21 C26 117.2(15) .
Sm2 C25 C21 C22 -67.4(10) .
Sm2 C22 C21 C25 69.1(10) .
Sm2 C22 C21 C26 -115.3(14) .
S1 S2 O3 Sm1 -29.8(7) .
S1 S2 O4 Sm2 150.1(3) 2_765
S1 S2 O4 Sm2 17.5(6) .
S2 S1 O1 Sm1 1.1(9) .
S2 S1 O2 Sm2 -48.2(6) .
O1 S1 O2 Sm2 -148.0(6) .
O3 S2 O4 Sm2 114.6(6) .
O3 S2 O4 Sm2 -112.7(5) 2_765
O2 S1 O1 Sm1 100.0(9) .
O5 S3 O6 Sm2 -66.3(7) .
O5 S3 C31 C32 -177.9(9) .
O5 S3 C31 C36 -51.8(13) .
O5 S3 C31 C35 75.0(10) .
O4 S2 O3 Sm1 -130.6(7) .
O6 S3 O5 Sm2 53.3(8) 2_765
O6 S3 C31 C32 -66.5(9) .
O6 S3 C31 C36 59.6(13) .
O6 S3 C31 C35 -173.7(9) .
C34 C35 C31 S3 99.0(13) .
C34 C35 C31 C32 -6.7(16) .
C34 C35 C31 C36 -139.9(15) .
C30 C25 C24 Sm2 117.9(15) .
C30 C25 C24 C23 -175.5(14) .
C30 C25 C24 C2 -8(2) .
C30 C25 C21 Sm2 -116.3(15) .
C30 C25 C21 C26 1(2) .
C30 C25 C21 C22 176.3(14) .
C23 C22 C21 Sm2 -70.5(9) .
C23 C22 C21 C25 -1.4(16) .
C23 C22 C21 C26 174.1(13) .
C35 C34 C33 C38 -176.6(18) .
C35 C34 C33 C32 1(2) .
C40 C35 C31 S3 -81.3(15) .
C40 C35 C31 C32 173.0(14) .
C40 C35 C31 C36 40(2) .
C28 C23 C24 Sm2 -117.4(15) .
C28 C23 C24 C25 174.9(14) .
C28 C23 C24 C2 7(2) .
C28 C23 C22 Sm2 114.9(14) .
C28 C23 C22 C27 3(2) .
C28 C23 C22 C21 -174.5(14) .
C16 C11 C12 Sm1 124.0(14) .
C16 C11 C12 C13 -166.3(13) .
C16 C11 C12 C18 3(2) .
C16 C11 C17 Sm1 -124.5(15) .
C16 C11 C17 C14 167.2(15) .
C16 C11 C17 C20 -14(2) .
C24 C23 C22 Sm2 -69.1(10) .
C24 C23 C22 C27 179.2(14) .
C24 C23 C22 C21 1.4(15) .
C24 C25 C21 Sm2 68.2(10) .
C24 C25 C21 C26 -174.6(14) .
C24 C25 C21 C22 0.9(17) .
C39 C34 C35 C40 4(3) .
C39 C34 C35 C31 -176.6(15) .
C39 C34 C33 C38 4(3) .
C39 C34 C33 C32 -178.9(16) .
C5 C1 C3 Sm1 67.3(10) .
C5 C1 C3 C4 -1.2(16) .
C5 C1 C3 C7 -176.4(13) .
C33 C34 C35 C40 -175.6(16) .
C33 C34 C35 C31 4.0(18) .
C33 C32 C31 S3 -97.3(13) .
C33 C32 C31 C36 141.1(15) .
C33 C32 C31 C35 7.1(17) .
C27 C22 C21 Sm2 111.7(14) .
C27 C22 C21 C25 -179.2(14) .
C27 C22 C21 C26 -4(2) .
C31 S3 O5 Sm2 161.8(7) 2_765
C31 S3 O6 Sm2 -174.2(6) .
C31 C32 C33 C34 -4.9(19) .
C31 C32 C33 C38 171.9(19) .
C19 C14 C13 Sm1 -117.2(15) .
C19 C14 C13 C12 175.7(14) .
C19 C14 C13 C1A -1(3) .
C19 C14 C17 Sm1 116.5(15) .
C19 C14 C17 C20 7(3) .
C19 C14 C17 C11 -174.2(14) .
C8 C4 C15 Sm1 -114.7(15) .
C8 C4 C15 C5 176.9(14) .
C8 C4 C15 C9 6(2) .
C8 C4 C3 Sm1 114.6(14) .
C8 C4 C3 C7 -1(2) .
C8 C4 C3 C1 -176.4(14) .
C22 C23 C24 Sm2 66.7(9) .
C22 C23 C24 C25 -0.9(16) .
C22 C23 C24 C2 -168.5(13) .
C10 C5 C1 Sm1 -119.2(14) .
C10 C5 C1 C3 174.0(13) .
C10 C5 C1 C6 -6(2) .
C10 C5 C15 Sm1 119.6(15) .
C10 C5 C15 C4 -172.8(14) .
C10 C5 C15 C9 -2(3) .
C37 C32 C33 C34 170.1(16) .
C37 C32 C33 C38 -13(3) .
C37 C32 C31 S3 87.5(16) .
C37 C32 C31 C36 -34(2) .
C37 C32 C31 C35 -168.2(15) .
C11 C12 C13 Sm1 -69.3(9) .
C11 C12 C13 C14 -3.2(16) .
C11 C12 C13 C1A 173.8(14) .
C1 C5 C15 Sm1 -67.8(10) .
C1 C5 C15 C4 -0.3(17) .
C1 C5 C15 C9 170.6(16) .
C12 C11 C17 Sm1 67.4(10) .
C12 C11 C17 C14 -0.8(16) .
C12 C11 C17 C20 177.9(14) .
C13 C14 C17 Sm1 -70.6(11) .
C13 C14 C17 C20 -179.9(16) .
C13 C14 C17 C11 -1.3(17) .
C15 C4 C3 Sm1 -67.9(11) .
C15 C4 C3 C7 176.1(14) .
C15 C4 C3 C1 1.1(16) .
C15 C5 C1 Sm1 67.7(10) .
C15 C5 C1 C3 0.9(16) .
C15 C5 C1 C6 -179.4(15) .
C18 C12 C13 Sm1 120.3(16) .
C18 C12 C13 C14 -173.6(15) .
C18 C12 C13 C1A 3(2) .
C17 C14 C13 Sm1 70.0(11) .
C17 C14 C13 C12 2.9(18) .
C17 C14 C13 C1A -174.1(14) .
C17 C11 C12 Sm1 -67.2(10) .
C17 C11 C12 C13 2.4(15) .
C17 C11 C12 C18 172.3(16) .
C3 C4 C15 Sm1 67.8(10) .
C3 C4 C15 C5 -0.5(17) .
C3 C4 C15 C9 -171.9(14) .
C21 C25 C24 Sm2 -66.5(10) .
C21 C25 C24 C23 0.1(16) .
C21 C25 C24 C2 167.6(14) .
C6 C1 C3 Sm1 -112.4(15) .
C6 C1 C3 C4 179.1(15) .
C6 C1 C3 C7 4(2) .
C41 C42 C43 C44 0.0 .
C42 C41 C46 C45 0.0 .
C42 C43 C44 C45 0.0 .
C43 C44 C45 C46 0.0 .
C44 C45 C46 C41 0.0 .
C46 C41 C42 C43 0.0 .
C47 C41 C42 C43 179(2) .
C47 C41 C46 C45 -179(2) .
