#------------------------------------------------------------------------------
#$Date: 2016-08-11 15:41:50 +0300 (Thu, 11 Aug 2016) $
#$Revision: 185752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119117.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_7119117
loop_
_publ_author_name
'Christoph Schoo'
'Svetlana V. Klementyeva'
'Michael T. Gamer'
'Sergey N. Konchenko'
'Peter W. Roesky'
_publ_section_title
;
 Samarocene oxide: from an undesired decomposition product to a new
 reagent
;
_journal_name_full               Chem.Commun.
_journal_page_first              6654
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C44 H68 O4 S Sm2'
_chemical_formula_sum            'C44 H68 O4 S Sm2'
_chemical_formula_weight         993.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.824(4)
_cell_length_b                   16.299(3)
_cell_length_c                   16.056(3)
_cell_measurement_reflns_used    7571
_cell_measurement_temperature    195
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.74
_cell_volume                     4421.9(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      195.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.1738
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18573
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  0.8115
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & XShape'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4297
_reflns_number_total             8591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02450e2.cif
_cod_data_source_block           4
_cod_database_code               7119117
_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,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: C35B(0.5) C34B(0.5) C33B(0.5) C32B(0.5) C31B(0.5) C40B(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5) C39B(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
 C38B(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C37B(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5) H41A(0.5) H41B(0.5) H41C(0.5) H41D(0.5) C42B(0.5) H42A(0.5)
 H42B(0.5) C43B(0.5) H43A(0.5) H43B(0.5) C44B(0.5) H44A(0.5) H44B(0.5)
 C14B(0.5) C13B(0.5) C12B(0.5) C11B(0.5) C15B(0.5) C19B(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C18B(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C17B(0.5)
 H17A(0.5) H17B(0.5) H17C(0.5) C16B(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
 C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C42A(0.5) H42C(0.5) H42D(0.5)
 C44A(0.5) H44C(0.5) H44D(0.5) C43A(0.5) H43C(0.5) H43D(0.5) C35A(0.5)
 C34A(0.5) C33A(0.5) C32A(0.5) C31A(0.5) C40A(0.5) H40D(0.5) H40E(0.5)
 H40F(0.5) C39A(0.5) H39D(0.5) H39E(0.5) H39F(0.5) C38A(0.5) H38D(0.5)
 H38E(0.5) H38F(0.5) C37A(0.5) H37D(0.5) H37E(0.5) H37F(0.5) C15A(0.5)
 C14A(0.5) C13A(0.5) C12A(0.5) C11A(0.5) C20A(0.5) H20D(0.5) H20E(0.5)
 H20F(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C18A(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5) C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C16A(0.5)
 H16D(0.5) H16E(0.5) H16F(0.5) H0AD(0.5) H0AE(0.5) H0AF(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C41(H41C,H41D), C42B(H42A,H42B), C43B(H43A,H43B), C44B(H44A,
 H44B), C42A(H42C,H42D), C44A(H44C,H44D), C43A(H43C,H43D)
3.b Cp* refined as free rotating group:
 C14B(C13B,C12B,C11B,C15B,C19B,C18B,C17B,C16B,C20B), C15A(C14A,C13A,C12A,C11A,
 C20A,C19A,C18A,C17A,C16A)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C40B(H40A,H40B,H40C), C39B(H39A,H39B,H39C), C38B(H38A,
 H38B,H38C), C37B(H37A,H37B,H37C), C7(H7A,H7B,H7C), C28(H28A,H28B,H28C), C8(H8A,
 H8B,H8C), C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C10(H10A,H10B,H10C), C19B(H19A,H19B,H19C),
 C18B(H18A,H18B,H18C), C17B(H17A,H17B,H17C), C16B(H16A,H16B,H16C), C20B(H20A,
 H20B,H20C), C40A(H40D,H40E,H40F), C39A(H39D,H39E,H39F), C38A(H38D,H38E,H38F),
 C37A(H37D,H37E,H37F), C20A(H20D,H20E,H20F), C19A(H19D,H19E,H19F), C18A(H18D,
 H18E,H18F), C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F), C0AA(H0AD,H0AE,H0AF),
 C0AA(H0AA,H0AB,H0AC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sm2 Sm 0.30158(3) 0.61199(2) 0.74693(2) 0.03288(12) Uani 1 1 d . . . . .
Sm1 Sm 0.17821(3) 0.24385(2) 0.74166(3) 0.03763(12) Uani 1 1 d . . . . .
S1 S 0.19273(14) 0.42539(12) 0.74063(15) 0.0425(5) Uani 1 1 d . . . . .
O1 O 0.2224(4) 0.3666(3) 0.8192(3) 0.0487(16) Uani 1 1 d . . . . .
O3 O 0.2645(3) 0.4779(3) 0.7420(3) 0.0416(15) Uani 1 1 d . . . . .
O2 O 0.1808(3) 0.3647(3) 0.6638(3) 0.0455(16) Uani 1 1 d . . . . .
O4 O 0.4341(4) 0.5658(4) 0.7516(5) 0.0585(18) Uani 1 1 d . . . . .
C23 C 0.3487(5) 0.7229(6) 0.8806(5) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.0530(6) 0.1513(6) 0.7390(7) 0.051(2) Uani 1 1 d . . . . .
C26 C 0.1827(6) 0.5887(7) 0.8960(6) 0.065(3) Uani 1 1 d . . . . .
H26A H 0.1382 0.6122 0.8492 0.098 Uiso 1 1 calc GR . . . .
H26B H 0.1758 0.5999 0.9531 0.098 Uiso 1 1 calc GR . . . .
H26C H 0.1845 0.5293 0.8876 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.3895(5) 0.6512(6) 0.9140(5) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.2584(5) 0.6266(6) 0.8932(5) 0.046(2) Uani 1 1 d . . . . .
C35B C 0.1666(17) 0.6651(15) 0.6130(14) 0.046(7) Uiso 0.5 1 d . . P A 2
C34B C 0.2224(12) 0.7294(11) 0.6339(10) 0.030(4) Uiso 0.5 1 d . . P A 2
C33B C 0.2871(14) 0.7154(12) 0.6075(11) 0.030(4) Uiso 0.5 1 d . . P A 2
C32B C 0.2751(16) 0.6315(14) 0.5782(13) 0.039(7) Uiso 0.5 1 d . . P A 2
C31B C 0.2016(13) 0.6094(15) 0.5794(12) 0.036(6) Uiso 0.5 1 d . . P A 2
C40B C 0.0924(17) 0.6588(19) 0.6312(19) 0.076(8) Uiso 0.5 1 d . . P A 2
H40A H 0.0873 0.7050 0.6680 0.113 Uiso 0.5 1 calc GR . P A 2
H40B H 0.0912 0.6072 0.6621 0.113 Uiso 0.5 1 calc GR . P A 2
H40C H 0.0485 0.6598 0.5759 0.113 Uiso 0.5 1 calc GR . P A 2
C39B C 0.1982(17) 0.8164(16) 0.6564(16) 0.084(8) Uiso 0.5 1 d . . P A 2
H39A H 0.1526 0.8118 0.6777 0.126 Uiso 0.5 1 calc GR . P A 2
H39B H 0.1842 0.8508 0.6036 0.126 Uiso 0.5 1 calc GR . P A 2
H39C H 0.2427 0.8413 0.7020 0.126 Uiso 0.5 1 calc GR . P A 2
C38B C 0.3535(14) 0.7794(15) 0.6142(14) 0.074(7) Uiso 0.5 1 d . . P A 2
H38A H 0.3969 0.7709 0.6690 0.111 Uiso 0.5 1 calc GR . P A 2
H38B H 0.3321 0.8349 0.6135 0.111 Uiso 0.5 1 calc GR . P A 2
H38C H 0.3733 0.7727 0.5642 0.111 Uiso 0.5 1 calc GR . P A 2
C37B C 0.3283(14) 0.5934(15) 0.5326(14) 0.062(6) Uiso 0.5 1 d . . P A 2
H37A H 0.3619 0.6359 0.5196 0.093 Uiso 0.5 1 calc GR . P A 2
H37B H 0.2960 0.5678 0.4776 0.093 Uiso 0.5 1 calc GR . P A 2
H37C H 0.3617 0.5516 0.5707 0.093 Uiso 0.5 1 calc GR . P A 2
C3 C 0.0507(6) 0.2793(5) 0.7925(6) 0.049(2) Uani 1 1 d . . . . .
C25 C 0.3345(6) 0.5918(6) 0.9216(5) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.0240(5) 0.2844(5) 0.7007(6) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.0697(6) 0.1977(6) 0.8149(6) 0.049(2) Uani 1 1 d . . . . .
C7 C -0.0077(6) 0.3585(5) 0.6437(6) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.0157 0.4084 0.6754 0.081 Uiso 1 1 calc GR . . . .
H7B H -0.0654 0.3607 0.6294 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.0059 0.3544 0.5893 0.081 Uiso 1 1 calc GR . . . .
C28 C 0.3885(7) 0.8031(6) 0.8668(6) 0.068(3) Uani 1 1 d . . . . .
H28A H 0.4319 0.8165 0.9204 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.3496 0.8476 0.8535 0.102 Uiso 1 1 calc GR . . . .
H28C H 0.4096 0.7964 0.8178 0.102 Uiso 1 1 calc GR . . . .
C8 C 0.0574(6) 0.3493(6) 0.8556(6) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.0980 0.3366 0.9115 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.0064 0.3575 0.8655 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.0720 0.3995 0.8309 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.2676(6) 0.7089(6) 0.8686(5) 0.051(3) Uani 1 1 d . . . . .
C41 C 0.5027(6) 0.6020(7) 0.7427(7) 0.067(3) Uani 1 1 d . . . . .
H41A H 0.5331 0.6308 0.7972 0.080 Uiso 0.5 1 calc R . P B 1
H41B H 0.4893 0.6414 0.6932 0.080 Uiso 0.5 1 calc R . P B 1
H41C H 0.5151 0.6538 0.7765 0.080 Uiso 0.5 1 calc R . P C 2
H41D H 0.4957 0.6140 0.6802 0.080 Uiso 0.5 1 calc R . P C 2
C6 C -0.0055(6) 0.1806(6) 0.5714(6) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.0292 0.2050 0.5414 0.099 Uiso 1 1 calc GR . . . .
H6B H -0.0595 0.2013 0.5450 0.099 Uiso 1 1 calc GR . . . .
H6C H -0.0053 0.1208 0.5654 0.099 Uiso 1 1 calc GR . . . .
C1 C 0.0244(6) 0.2036(6) 0.6685(6) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.4790(5) 0.6451(8) 0.9479(6) 0.077(4) Uani 1 1 d . . . . .
H29A H 0.4952 0.5893 0.9385 0.115 Uiso 1 1 calc GR . . . .
H29B H 0.4980 0.6579 1.0108 0.115 Uiso 1 1 calc GR . . . .
H29C H 0.5018 0.6842 0.9162 0.115 Uiso 1 1 calc GR . . . .
C9 C 0.1008(7) 0.1653(7) 0.9091(6) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.1585 0.1603 0.9269 0.113 Uiso 1 1 calc GR . . . .
H9B H 0.0775 0.1113 0.9120 0.113 Uiso 1 1 calc GR . . . .
H9C H 0.0862 0.2033 0.9485 0.113 Uiso 1 1 calc GR . . . .
C27 C 0.2036(6) 0.7721(6) 0.8510(7) 0.080(4) Uani 1 1 d . . . . .
H27A H 0.2161 0.8177 0.8179 0.120 Uiso 1 1 calc GR . . . .
H27B H 0.1997 0.7925 0.9069 0.120 Uiso 1 1 calc GR . . . .
H27C H 0.1530 0.7474 0.8167 0.120 Uiso 1 1 calc GR . . . .
C30 C 0.3513(7) 0.5045(6) 0.9602(6) 0.075(4) Uani 1 1 d . . . . .
H30A H 0.3145 0.4657 0.9213 0.113 Uiso 1 1 calc GR . . . .
H30B H 0.3444 0.5033 1.0184 0.113 Uiso 1 1 calc GR . . . .
H30C H 0.4058 0.4890 0.9655 0.113 Uiso 1 1 calc GR . . . .
C10 C 0.0461(7) 0.0563(6) 0.7340(9) 0.084(4) Uani 1 1 d . . . . .
H10A H 0.0712 0.0355 0.6920 0.127 Uiso 1 1 calc GR . . . .
H10B H -0.0099 0.0405 0.7146 0.127 Uiso 1 1 calc GR . . . .
H10C H 0.0725 0.0328 0.7921 0.127 Uiso 1 1 calc GR . . . .
C42B C 0.5493(17) 0.5286(17) 0.7245(18) 0.087(8) Uiso 0.5 1 d . . P D 1
H42A H 0.5312 0.5145 0.6613 0.105 Uiso 0.5 1 calc R . P D 1
H42B H 0.6067 0.5408 0.7432 0.105 Uiso 0.5 1 calc R . P D 1
C43B C 0.5130(14) 0.4593(14) 0.7308(15) 0.066(6) Uiso 0.5 1 d . . P D 2
H43A H 0.5054 0.4565 0.6670 0.079 Uiso 0.5 1 calc R . P D 2
H43B H 0.5366 0.4073 0.7592 0.079 Uiso 0.5 1 calc R . P D 2
C44B C 0.4413(11) 0.4785(11) 0.7480(12) 0.041(4) Uiso 0.5 1 d . . P D 2
H44A H 0.4419 0.4540 0.8046 0.050 Uiso 0.5 1 calc R . P D 2
H44B H 0.3956 0.4558 0.7010 0.050 Uiso 0.5 1 calc R . P D 2
C14B C 0.2791(6) 0.1800(6) 0.6579(5) 0.038(4) Uiso 0.5 1 d . . P E 2
C13B C 0.3275(6) 0.2193(6) 0.7353(6) 0.050(5) Uiso 0.5 1 d G . P E 2
C12B C 0.3239(6) 0.1726(6) 0.8086(5) 0.053(5) Uiso 0.5 1 d G . P E 2
C11B C 0.2733(6) 0.1045(6) 0.7765(5) 0.057(8) Uiso 0.5 1 d G . P E 2
C15B C 0.2456(6) 0.1091(6) 0.6833(5) 0.027(5) Uiso 0.5 1 d G . P E 2
C19B C 0.2656(9) 0.2087(9) 0.5648(5) 0.089(8) Uiso 0.5 1 d G . P E 2
H19A H 0.2276 0.2541 0.5514 0.134 Uiso 0.5 1 calc GR . P E 2
H19B H 0.2446 0.1633 0.5241 0.134 Uiso 0.5 1 calc GR . P E 2
H19C H 0.3158 0.2274 0.5587 0.134 Uiso 0.5 1 calc GR . P E 2
C18B C 0.3745(9) 0.2970(7) 0.7390(9) 0.123(11) Uiso 0.5 1 d G . P E 2
H18A H 0.3616 0.3205 0.6799 0.185 Uiso 0.5 1 calc GR . P E 2
H18B H 0.4312 0.2845 0.7614 0.185 Uiso 0.5 1 calc GR . P E 2
H18C H 0.3612 0.3366 0.7781 0.185 Uiso 0.5 1 calc GR . P E 2
C17B C 0.3665(9) 0.1920(9) 0.9039(5) 0.087(8) Uiso 0.5 1 d G . P E 2
H17A H 0.4165 0.1616 0.9236 0.131 Uiso 0.5 1 calc GR . P E 2
H17B H 0.3332 0.1759 0.9395 0.131 Uiso 0.5 1 calc GR . P E 2
H17C H 0.3773 0.2510 0.9106 0.131 Uiso 0.5 1 calc GR . P E 2
C16B C 0.2526(9) 0.0387(8) 0.8317(7) 0.070(6) Uiso 0.5 1 d G . P E 2
H16A H 0.2879 -0.0085 0.8365 0.104 Uiso 0.5 1 calc GR . P E 2
H16B H 0.1976 0.0214 0.8039 0.104 Uiso 0.5 1 calc GR . P E 2
H16C H 0.2589 0.0605 0.8904 0.104 Uiso 0.5 1 calc GR . P E 2
C20B C 0.1903(9) 0.0491(8) 0.6221(7) 0.089(8) Uiso 0.5 1 d G . P E 2
H20A H 0.1514 0.0792 0.5750 0.133 Uiso 0.5 1 calc GR . P E 2
H20B H 0.1628 0.0167 0.6549 0.133 Uiso 0.5 1 calc GR . P E 2
H20C H 0.2207 0.0124 0.5966 0.133 Uiso 0.5 1 calc GR . P E 2
C42A C 0.5665(15) 0.5410(16) 0.7779(17) 0.079(7) Uiso 0.5 1 d . . P D 2
H42C H 0.5843 0.5381 0.8429 0.094 Uiso 0.5 1 calc R . P D 2
H42D H 0.6124 0.5503 0.7570 0.094 Uiso 0.5 1 calc R . P D 2
C44A C 0.4615(16) 0.4840(16) 0.7989(16) 0.086(8) Uiso 0.5 1 d . . P D 1
H44C H 0.4735 0.4909 0.8631 0.103 Uiso 0.5 1 calc R . P D 1
H44D H 0.4195 0.4420 0.7782 0.103 Uiso 0.5 1 calc R . P D 1
C43A C 0.5317(14) 0.4589(14) 0.7792(15) 0.063(6) Uiso 0.5 1 d . . P D 1
H43C H 0.5222 0.4070 0.7455 0.076 Uiso 0.5 1 calc R . P D 1
H43D H 0.5765 0.4509 0.8339 0.076 Uiso 0.5 1 calc R . P D 1
C35A C 0.1926(14) 0.6719(14) 0.6107(13) 0.036(6) Uiso 0.5 1 d . . P A 1
C34A C 0.2552(14) 0.7345(12) 0.6256(12) 0.036(5) Uiso 0.5 1 d . . P A 1
C33A C 0.3180(13) 0.6974(12) 0.6097(11) 0.037(5) Uiso 0.5 1 d . . P A 1
C32A C 0.2982(15) 0.6194(16) 0.5753(15) 0.046(7) Uiso 0.5 1 d . . P A 1
C31A C 0.2241(14) 0.6004(13) 0.5729(11) 0.031(6) Uiso 0.5 1 d . . P A 1
C40A C 0.1114(18) 0.6822(17) 0.6172(17) 0.067(7) Uiso 0.5 1 d . . P A 1
H40D H 0.1118 0.7261 0.6590 0.101 Uiso 0.5 1 calc GR . P A 1
H40E H 0.0945 0.6308 0.6376 0.101 Uiso 0.5 1 calc GR . P A 1
H40F H 0.0745 0.6963 0.5594 0.101 Uiso 0.5 1 calc GR . P A 1
C39A C 0.2450(12) 0.8243(12) 0.6459(12) 0.047(5) Uiso 0.5 1 d . . P A 1
H39D H 0.2285 0.8558 0.5910 0.071 Uiso 0.5 1 calc GR . P A 1
H39E H 0.2953 0.8459 0.6846 0.071 Uiso 0.5 1 calc GR . P A 1
H39F H 0.2045 0.8290 0.6751 0.071 Uiso 0.5 1 calc GR . P A 1
C38A C 0.3873(10) 0.7449(12) 0.6070(10) 0.040(4) Uiso 0.5 1 d . . P A 1
H38D H 0.3699 0.7980 0.5788 0.060 Uiso 0.5 1 calc GR . P A 1
H38E H 0.4155 0.7146 0.5734 0.060 Uiso 0.5 1 calc GR . P A 1
H38F H 0.4227 0.7538 0.6670 0.060 Uiso 0.5 1 calc GR . P A 1
C37A C 0.3490(12) 0.5551(14) 0.5475(12) 0.053(5) Uiso 0.5 1 d . . P A 1
H37D H 0.3398 0.5594 0.4841 0.079 Uiso 0.5 1 calc GR . P A 1
H37E H 0.3345 0.5001 0.5614 0.079 Uiso 0.5 1 calc GR . P A 1
H37F H 0.4051 0.5651 0.5792 0.079 Uiso 0.5 1 calc GR . P A 1
C15A C 0.2536(6) 0.1174(5) 0.6802(4) 0.073(11) Uiso 0.5 1 d . . P E 1
C14A C 0.2953(5) 0.1918(5) 0.6807(4) 0.040(5) Uiso 0.5 1 d G . P E 1
C13A C 0.3318(5) 0.2155(5) 0.7695(5) 0.047(5) Uiso 0.5 1 d G . P E 1
C12A C 0.3127(5) 0.1557(5) 0.8239(4) 0.036(4) Uiso 0.5 1 d G . P E 1
C11A C 0.2644(5) 0.0952(5) 0.7687(5) 0.038(6) Uiso 0.5 1 d G . P E 1
C20A C 0.2062(9) 0.0704(7) 0.5996(5) 0.074(7) Uiso 0.5 1 d G . P E 1
H20D H 0.2028 0.1024 0.5469 0.112 Uiso 0.5 1 calc GR . P E 1
H20E H 0.1529 0.0603 0.6024 0.112 Uiso 0.5 1 calc GR . P E 1
H20F H 0.2323 0.0178 0.5974 0.112 Uiso 0.5 1 calc GR . P E 1
C19A C 0.3000(8) 0.2376(7) 0.6008(5) 0.058(5) Uiso 0.5 1 d G . P E 1
H19D H 0.2959 0.1987 0.5531 0.087 Uiso 0.5 1 calc GR . P E 1
H19E H 0.3506 0.2668 0.6153 0.087 Uiso 0.5 1 calc GR . P E 1
H19F H 0.2564 0.2772 0.5821 0.087 Uiso 0.5 1 calc GR . P E 1
C18A C 0.3820(8) 0.2909(6) 0.8007(7) 0.060(5) Uiso 0.5 1 d G . P E 1
H18D H 0.3596 0.3370 0.7614 0.090 Uiso 0.5 1 calc GR . P E 1
H18E H 0.4360 0.2802 0.8003 0.090 Uiso 0.5 1 calc GR . P E 1
H18F H 0.3831 0.3045 0.8605 0.090 Uiso 0.5 1 calc GR . P E 1
C17A C 0.3391(8) 0.1565(7) 0.9231(4) 0.054(5) Uiso 0.5 1 d G . P E 1
H17D H 0.3839 0.1190 0.9459 0.081 Uiso 0.5 1 calc GR . P E 1
H17E H 0.2952 0.1388 0.9433 0.081 Uiso 0.5 1 calc GR . P E 1
H17F H 0.3551 0.2122 0.9443 0.081 Uiso 0.5 1 calc GR . P E 1
C16A C 0.2304(8) 0.0202(6) 0.7988(7) 0.044(4) Uiso 0.5 1 d G . P E 1
H16D H 0.1802 0.0054 0.7545 0.066 Uiso 0.5 1 calc GR . P E 1
H16E H 0.2212 0.0321 0.8546 0.066 Uiso 0.5 1 calc GR . P E 1
H16F H 0.2678 -0.0255 0.8070 0.066 Uiso 0.5 1 calc GR . P E 1
C0AA C 0.1733(7) 0.5238(6) 0.5378(5) 0.064(3) Uani 1 1 d . . . . .
H0AD H 0.2181 0.4856 0.5535 0.097 Uiso 0.5 1 calc GR . P A 2
H0AE H 0.1523 0.5291 0.4737 0.097 Uiso 0.5 1 calc GR . P A 2
H0AF H 0.1317 0.5029 0.5600 0.097 Uiso 0.5 1 calc GR . P A 2
H0AA H 0.2063 0.4746 0.5539 0.097 Uiso 0.5 1 calc GR . P A 1
H0AB H 0.1509 0.5272 0.4737 0.097 Uiso 0.5 1 calc GR . P A 1
H0AC H 0.1303 0.5208 0.5635 0.097 Uiso 0.5 1 calc GR . P A 1
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
O3 Sm2 O4 88.4(2) . .
O3 Sm2 C21 87.4(3) . .
O3 Sm2 C34B 124.9(4) . .
O3 Sm2 C32B 97.2(5) . .
O3 Sm2 C31B 81.9(5) . .
O3 Sm2 C25 83.3(3) . .
O3 Sm2 C35A 101.5(5) . .
O3 Sm2 C33A 124.9(4) . .
O3 Sm2 C31A 81.4(5) . .
O4 Sm2 C21 122.5(2) . .
O4 Sm2 C34B 121.9(5) . .
O4 Sm2 C32B 85.6(6) . .
O4 Sm2 C31B 110.3(5) . .
O4 Sm2 C25 92.4(3) . .
O4 Sm2 C35A 126.3(6) . .
O4 Sm2 C33A 80.2(5) . .
O4 Sm2 C31A 100.4(5) . .
C21 Sm2 C31B 125.7(5) . .
C34B Sm2 C21 106.8(5) . .
C34B Sm2 C31B 46.2(6) . .
C32B Sm2 C21 151.7(6) . .
C32B Sm2 C34B 48.4(6) . .
C32B Sm2 C31B 29.6(7) . .
C32B Sm2 C25 177.9(7) . .
C25 Sm2 C21 30.2(3) . .
C25 Sm2 C34B 132.7(4) . .
C25 Sm2 C31B 152.4(6) . .
C25 Sm2 C33A 150.2(4) . .
C25 Sm2 C31A 159.7(6) . .
C35A Sm2 C21 110.7(6) . .
C35A Sm2 C25 140.8(6) . .
C35A Sm2 C33A 50.8(7) . .
C35A Sm2 C31A 32.8(7) . .
C33A Sm2 C21 143.0(5) . .
C31A Sm2 C21 135.4(6) . .
C31A Sm2 C33A 49.0(6) . .
O1 Sm1 C5 128.5(3) . .
O1 Sm1 C3 80.3(3) . .
O1 Sm1 C2 93.7(2) . .
O1 Sm1 C4 100.0(3) . .
O1 Sm1 C1 124.0(3) . .
O1 Sm1 C13B 88.8(2) . .
O1 Sm1 C14A 106.9(2) . .
O1 Sm1 C13A 84.6(2) . .
O2 Sm1 O1 60.52(18) . .
O2 Sm1 C5 128.5(2) . .
O2 Sm1 C3 98.2(2) . .
O2 Sm1 C2 81.7(2) . .
O2 Sm1 C4 127.7(2) . .
O2 Sm1 C1 99.3(2) . .
O2 Sm1 C13B 85.3(2) . .
O2 Sm1 C14A 85.5(2) . .
O2 Sm1 C13A 92.4(2) . .
C5 Sm1 C3 49.6(3) . .
C5 Sm1 C2 49.9(3) . .
C5 Sm1 C1 29.7(3) . .
C5 Sm1 C13B 137.2(3) . .
C5 Sm1 C14A 123.4(3) . .
C3 Sm1 C13B 164.8(3) . .
C2 Sm1 C3 30.0(2) . .
C2 Sm1 C1 30.4(3) . .
C2 Sm1 C13B 163.4(3) . .
C2 Sm1 C14A 146.2(3) . .
C4 Sm1 C5 30.0(3) . .
C4 Sm1 C3 29.9(3) . .
C4 Sm1 C2 49.6(3) . .
C4 Sm1 C1 49.1(3) . .
C4 Sm1 C13B 145.9(3) . .
C4 Sm1 C14A 145.1(3) . .
C1 Sm1 C3 49.5(3) . .
C1 Sm1 C13B 144.8(3) . .
C1 Sm1 C14A 124.0(3) . .
C14A Sm1 C3 172.8(3) . .
C13A Sm1 C5 135.1(3) . .
C13A Sm1 C3 154.1(3) . .
C13A Sm1 C2 173.9(3) . .
C13A Sm1 C4 136.5(2) . .
C13A Sm1 C1 151.2(3) . .
C13A Sm1 C14A 30.61(10) . .
Sm1 S1 Sm2 152.94(9) . .
O1 S1 Sm2 117.6(2) . .
O1 S1 Sm1 51.9(2) . .
O1 S1 O2 100.4(3) . .
O3 S1 Sm2 24.0(2) . .
O3 S1 Sm1 129.0(2) . .
O3 S1 O1 105.6(3) . .
O3 S1 O2 105.8(3) . .
O2 S1 Sm2 120.1(2) . .
O2 S1 Sm1 51.4(2) . .
S1 O1 Sm1 97.2(2) . .
Sm2 O3 Sm1 174.0(2) . .
S1 O3 Sm2 140.1(3) . .
S1 O3 Sm1 34.14(16) . .
S1 O2 Sm1 97.7(3) . .
C41 O4 Sm2 136.6(6) . .
C41 O4 C44B 108.8(10) . .
C41 O4 C44A 105.4(12) . .
C44B O4 Sm2 113.6(9) . .
C44A O4 Sm2 115.6(11) . .
C24 C23 Sm2 74.8(5) . .
C24 C23 C28 124.1(9) . .
C24 C23 C22 107.7(8) . .
C28 C23 Sm2 119.4(6) . .
C22 C23 Sm2 75.0(4) . .
C22 C23 C28 128.0(9) . .
C4 C5 Sm1 74.6(6) . .
C4 C5 C10 125.6(10) . .
C1 C5 Sm1 75.8(6) . .
C1 C5 C4 107.8(8) . .
C1 C5 C10 124.8(10) . .
C10 C5 Sm1 127.8(7) . .
Sm2 C26 H26A 87.4 . .
Sm2 C26 H26B 149.0 . .
Sm2 C26 H26C 87.7 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21 C26 Sm2 39.5(4) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
C23 C24 Sm2 75.6(4) . .
C23 C24 C25 108.5(8) . .
C23 C24 C29 123.7(10) . .
C25 C24 Sm2 74.1(5) . .
C25 C24 C29 127.3(9) . .
C29 C24 Sm2 123.3(6) . .
C26 C21 Sm2 119.9(5) . .
C25 C21 Sm2 74.6(5) . .
C25 C21 C26 127.6(10) . .
C25 C21 C22 106.6(9) . .
C22 C21 Sm2 75.6(5) . .
C22 C21 C26 125.5(9) . .
C34B C35B Sm2 71.3(11) . .
C34B C35B C40B 129(2) . .
C31B C35B Sm2 72.4(14) . .
C31B C35B C34B 103(3) . .
C31B C35B C40B 128(2) . .
C40B C35B Sm2 116.0(16) . .
C35B C34B Sm2 79.2(12) . .
C35B C34B C39B 120(2) . .
C33B C34B Sm2 77.2(9) . .
C33B C34B C35B 114(2) . .
C33B C34B C39B 123(2) . .
C39B C34B Sm2 127.8(12) . .
C34B C33B Sm2 73.7(9) . .
C34B C33B C32B 102.0(18) . .
C34B C33B C38B 124(2) . .
C32B C33B Sm2 69.5(11) . .
C32B C33B C38B 134(3) . .
C38B C33B Sm2 118.9(11) . .
C33B C32B Sm2 79.5(11) . .
C33B C32B C37B 120(2) . .
C31B C32B Sm2 79.1(12) . .
C31B C32B C33B 107(2) . .
C31B C32B C37B 131(2) . .
C37B C32B Sm2 121.3(14) . .
C35B C31B Sm2 80.2(14) . .
C35B C31B C32B 114(2) . .
C35B C31B C0AA 132(2) . .
C32B C31B Sm2 71.3(11) . .
C32B C31B C0AA 114(2) . .
C0AA C31B Sm2 117.3(11) . .
Sm2 C40B H40A 97.4 . .
Sm2 C40B H40B 75.4 . .
Sm2 C40B H40C 148.3 . .
C35B C40B Sm2 43.3(12) . .
C35B C40B H40A 109.5 . .
C35B C40B H40B 109.5 . .
C35B C40B H40C 109.5 . .
H40A C40B H40B 109.5 . .
H40A C40B H40C 109.5 . .
H40B C40B H40C 109.5 . .
Sm2 C39B H39A 98.8 . .
Sm2 C39B H39B 141.2 . .
Sm2 C39B H39C 84.3 . .
C34B C39B Sm2 33.6(9) . .
C34B C39B H39A 109.5 . .
C34B C39B H39B 109.5 . .
C34B C39B H39C 109.5 . .
H39A C39B H39B 109.5 . .
H39A C39B H39C 109.5 . .
H39B C39B H39C 109.5 . .
Sm2 C38B H38A 69.8 . .
Sm2 C38B H38B 120.8 . .
Sm2 C38B H38C 127.0 . .
C33B C38B Sm2 39.8(8) . .
C33B C38B H38A 109.5 . .
C33B C38B H38B 109.5 . .
C33B C38B H38C 109.5 . .
H38A C38B H38B 109.5 . .
H38A C38B H38C 109.5 . .
H38B C38B H38C 109.5 . .
Sm2 C37B H37A 114.5 . .
Sm2 C37B H37B 132.2 . .
Sm2 C37B H37C 72.7 . .
C32B C37B Sm2 38.0(10) . .
C32B C37B H37A 109.5 . .
C32B C37B H37B 109.5 . .
C32B C37B H37C 109.5 . .
H37A C37B H37B 109.5 . .
H37A C37B H37C 109.5 . .
H37B C37B H37C 109.5 . .
C2 C3 Sm1 74.5(6) . .
C2 C3 C8 126.3(8) . .
C4 C3 Sm1 73.5(6) . .
C4 C3 C2 107.5(8) . .
C4 C3 C8 126.2(8) . .
C8 C3 Sm1 118.1(6) . .
C24 C25 Sm2 75.7(5) . .
C24 C25 C30 128.0(9) . .
C21 C25 Sm2 75.3(5) . .
C21 C25 C24 108.7(8) . .
C21 C25 C30 123.1(11) . .
C30 C25 Sm2 118.7(6) . .
C3 C2 Sm1 75.5(5) . .
C3 C2 C7 128.4(8) . .
C3 C2 C1 106.9(7) . .
C7 C2 Sm1 120.0(6) . .
C1 C2 Sm1 74.8(6) . .
C1 C2 C7 124.5(8) . .
C5 C4 Sm1 75.5(6) . .
C5 C4 C3 109.2(8) . .
C5 C4 C9 126.2(9) . .
C3 C4 Sm1 76.6(6) . .
C3 C4 C9 124.6(9) . .
C9 C4 Sm1 116.6(7) . .
Sm1 C7 H7A 91.3 . .
Sm1 C7 H7B 148.3 . .
Sm1 C7 H7C 84.3 . .
C2 C7 Sm1 39.3(4) . .
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 . .
Sm2 C28 H28A 136.1 . .
Sm2 C28 H28B 110.9 . .
Sm2 C28 H28C 72.2 . .
C23 C28 Sm2 39.6(4) . .
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 . .
Sm1 C8 H8A 88.7 . .
Sm1 C8 H8B 150.0 . .
Sm1 C8 H8C 85.1 . .
C3 C8 Sm1 40.7(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 . .
C23 C22 Sm2 75.0(5) . .
C23 C22 C21 108.4(8) . .
C23 C22 C27 126.9(9) . .
C21 C22 Sm2 74.0(5) . .
C21 C22 C27 123.6(10) . .
C27 C22 Sm2 126.4(6) . .
Sm2 C41 H41A 103.3 . .
Sm2 C41 H41B 90.0 . .
Sm2 C41 H41C 90.1 . .
Sm2 C41 H41D 101.8 . .
O4 C41 Sm2 27.9(4) . .
O4 C41 H41A 111.1 . .
O4 C41 H41B 111.1 . .
O4 C41 H41C 110.7 . .
O4 C41 H41D 110.7 . .
O4 C41 C42B 103.4(13) . .
O4 C41 C42A 105.4(13) . .
H41A C41 H41B 109.0 . .
H41C C41 H41D 108.8 . .
C42B C41 Sm2 129.7(12) . .
C42B C41 H41A 111.1 . .
C42B C41 H41B 111.1 . .
C42A C41 Sm2 132.0(12) . .
C42A C41 H41C 110.7 . .
C42A C41 H41D 110.7 . .
Sm1 C6 H6A 72.6 . .
Sm1 C6 H6B 138.1 . .
Sm1 C6 H6C 108.8 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C1 C6 Sm1 40.0(5) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
C5 C1 Sm1 74.5(5) . .
C5 C1 C2 108.5(8) . .
C5 C1 C6 127.3(9) . .
C2 C1 Sm1 74.7(5) . .
C2 C1 C6 124.1(8) . .
C6 C1 Sm1 118.7(7) . .
Sm2 C29 H29A 86.8 . .
Sm2 C29 H29B 146.3 . .
Sm2 C29 H29C 91.2 . .
C24 C29 Sm2 37.1(4) . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Sm1 C9 H9A 68.5 . .
Sm1 C9 H9B 128.3 . .
Sm1 C9 H9C 119.9 . .
C4 C9 Sm1 41.2(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 . .
Sm2 C27 H27A 93.8 . .
Sm2 C27 H27B 144.1 . .
Sm2 C27 H27C 86.6 . .
C22 C27 Sm2 35.1(4) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Sm2 C30 H30A 78.5 . .
Sm2 C30 H30B 145.7 . .
Sm2 C30 H30C 98.1 . .
C25 C30 Sm2 39.8(4) . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Sm1 C10 H10A 83.5 . .
Sm1 C10 H10B 140.4 . .
Sm1 C10 H10C 100.1 . .
C5 C10 Sm1 33.5(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 . .
C41 C42B H42A 110.9 . .
C41 C42B H42B 110.9 . .
H42A C42B H42B 108.9 . .
C43A C42B C41 104.3(19) . .
C43A C42B H42A 110.9 . .
C43A C42B H42B 110.9 . .
H43A C43B H43B 109.7 . .
C44B C43B H43A 112.0 . .
C44B C43B H43B 112.0 . .
C44B C43B C42A 98.9(17) . .
C42A C43B H43A 112.0 . .
C42A C43B H43B 112.0 . .
Sm2 C44B H44A 93.4 . .
Sm2 C44B H44B 78.9 . .
O4 C44B Sm2 43.0(6) . .
O4 C44B H44A 109.9 . .
O4 C44B H44B 109.9 . .
C43B C44B Sm2 149.9(14) . .
C43B C44B O4 108.9(16) . .
C43B C44B H44A 109.9 . .
C43B C44B H44B 109.9 . .
H44A C44B H44B 108.3 . .
C13B C14B Sm1 73.3(3) . .
C13B C14B C15B 108.0 . .
C13B C14B C19B 126.0 . .
C15B C14B Sm1 76.6(4) . .
C15B C14B C19B 126.0 . .
C19B C14B Sm1 116.2(3) . .
C14B C13B Sm1 76.7(3) . .
C14B C13B C18B 126.0 . .
C12B C13B Sm1 75.3(3) . .
C12B C13B C14B 108.0 . .
C12B C13B C18B 126.0 . .
C18B C13B Sm1 114.3(3) . .
C13B C12B Sm1 74.6(3) . .
C13B C12B C11B 108.0 . .
C13B C12B C17B 126.0 . .
C11B C12B Sm1 77.0(4) . .
C11B C12B C17B 126.0 . .
C17B C12B Sm1 114.7(3) . .
C12B C11B Sm1 73.2(3) . .
C12B C11B C15B 108.0 . .
C12B C11B C16B 126.0 . .
C15B C11B Sm1 76.1(3) . .
C15B C11B C16B 126.0 . .
C16B C11B Sm1 116.8(3) . .
C14B C15B Sm1 73.9(3) . .
C14B C15B C11B 108.0 . .
C14B C15B C20B 126.0 . .
C11B C15B Sm1 74.4(3) . .
C11B C15B C20B 126.0 . .
C20B C15B Sm1 117.7(3) . .
Sm1 C19B H19A 67.7 . .
Sm1 C19B H19B 117.8 . .
Sm1 C19B H19C 130.7 . .
C14B C19B Sm1 42.3(2) . .
C14B C19B H19A 109.5 . .
C14B C19B H19B 109.5 . .
C14B C19B H19C 109.5 . .
H19A C19B H19B 109.5 . .
H19A C19B H19C 109.5 . .
H19B C19B H19C 109.5 . .
Sm1 C18B H18A 100.1 . .
Sm1 C18B H18B 146.4 . .
Sm1 C18B H18C 73.6 . .
C13B C18B Sm1 43.4(2) . .
C13B C18B H18A 109.5 . .
C13B C18B H18B 109.5 . .
C13B C18B H18C 109.5 . .
H18A C18B H18B 109.5 . .
H18A C18B H18C 109.5 . .
H18B C18B H18C 109.5 . .
Sm1 C17B H17A 152.5 . .
Sm1 C17B H17B 83.6 . .
Sm1 C17B H17C 87.4 . .
C12B C17B Sm1 43.14(19) . .
C12B C17B H17A 109.5 . .
C12B C17B H17B 109.5 . .
C12B C17B H17C 109.5 . .
H17A C17B H17B 109.5 . .
H17A C17B H17C 109.5 . .
H17B C17B H17C 109.5 . .
Sm1 C16B H16A 151.3 . .
Sm1 C16B H16B 84.3 . .
Sm1 C16B H16C 88.0 . .
C11B C16B Sm1 42.0(2) . .
C11B C16B H16A 109.5 . .
C11B C16B H16B 109.5 . .
C11B C16B H16C 109.5 . .
H16A C16B H16B 109.5 . .
H16A C16B H16C 109.5 . .
H16B C16B H16C 109.5 . .
Sm1 C20B H20A 80.2 . .
Sm1 C20B H20B 93.5 . .
Sm1 C20B H20C 149.2 . .
C15B C20B Sm1 41.4(2) . .
C15B C20B H20A 109.5 . .
C15B C20B H20B 109.5 . .
C15B C20B H20C 109.5 . .
H20A C20B H20B 109.5 . .
H20A C20B H20C 109.5 . .
H20B C20B H20C 109.5 . .
C41 C42A C43B 95.9(15) . .
C41 C42A H42C 112.6 . .
C41 C42A H42D 112.6 . .
C43B C42A H42C 112.6 . .
C43B C42A H42D 112.6 . .
H42C C42A H42D 110.1 . .
Sm2 C44A H44C 94.1 . .
Sm2 C44A H44D 81.8 . .
O4 C44A Sm2 40.5(8) . .
O4 C44A H44C 110.3 . .
O4 C44A H44D 110.3 . .
H44C C44A H44D 108.5 . .
C43A C44A Sm2 146.4(16) . .
C43A C44A O4 107.3(19) . .
C43A C44A H44C 110.3 . .
C43A C44A H44D 110.2 . .
C42B C43A H43C 110.7 . .
C42B C43A H43D 110.6 . .
C44A C43A C42B 105(2) . .
C44A C43A H43C 110.7 . .
C44A C43A H43D 110.6 . .
H43C C43A H43D 108.8 . .
C34A C35A Sm2 78.5(10) . .
C34A C35A C31A 104(2) . .
C34A C35A C40A 128(2) . .
C31A C35A Sm2 77.0(10) . .
C40A C35A Sm2 117.6(14) . .
C40A C35A C31A 128(2) . .
C35A C34A Sm2 69.5(10) . .
C35A C34A C39A 124(2) . .
C33A C34A Sm2 74.3(10) . .
C33A C34A C35A 106.7(18) . .
C33A C34A C39A 129(2) . .
C39A C34A Sm2 125.5(12) . .
C34A C33A Sm2 76.5(11) . .
C34A C33A C32A 111.1(19) . .
C34A C33A C38A 121.3(17) . .
C32A C33A Sm2 76.8(13) . .
C32A C33A C38A 126(2) . .
C38A C33A Sm2 127.3(11) . .
C33A C32A Sm2 73.7(13) . .
C33A C32A C37A 130(2) . .
C31A C32A Sm2 74.1(13) . .
C31A C32A C33A 110(2) . .
C31A C32A C37A 120(2) . .
C37A C32A Sm2 115.8(14) . .
C35A C31A Sm2 70.2(10) . .
C35A C31A C0AA 122(2) . .
C32A C31A Sm2 77.3(12) . .
C32A C31A C35A 107(2) . .
C32A C31A C0AA 131(2) . .
C0AA C31A Sm2 118.8(11) . .
Sm2 C40A H40D 92.1 . .
Sm2 C40A H40E 82.3 . .
Sm2 C40A H40F 149.1 . .
C35A C40A Sm2 40.5(10) . .
C35A C40A H40D 109.5 . .
C35A C40A H40E 109.5 . .
C35A C40A H40F 109.5 . .
H40D C40A H40E 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
Sm2 C39A H39D 145.0 . .
Sm2 C39A H39E 89.5 . .
Sm2 C39A H39F 90.1 . .
C34A C39A Sm2 35.6(8) . .
C34A C39A H39D 109.5 . .
C34A C39A H39E 109.5 . .
C34A C39A H39F 109.5 . .
H39D C39A H39E 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
Sm2 C38A H38D 130.8 . .
Sm2 C38A H38E 114.4 . .
Sm2 C38A H38F 75.9 . .
C33A C38A Sm2 34.7(8) . .
C33A C38A H38D 109.5 . .
C33A C38A H38E 109.5 . .
C33A C38A H38F 109.5 . .
H38D C38A H38E 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
Sm2 C37A H37D 151.2 . .
Sm2 C37A H37E 83.1 . .
Sm2 C37A H37F 89.2 . .
C32A C37A Sm2 42.1(10) . .
C32A C37A H37D 109.5 . .
C32A C37A H37E 109.5 . .
C32A C37A H37F 109.5 . .
H37D C37A H37E 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C14A C15A Sm1 71.3(3) . .
C14A C15A C20A 126.0 . .
C11A C15A Sm1 76.3(3) . .
C11A C15A C14A 108.0 . .
C11A C15A C20A 126.0 . .
C20A C15A Sm1 118.3(3) . .
C15A C14A Sm1 78.9(3) . .
C15A C14A C19A 126.0 . .
C13A C14A Sm1 73.2(3) . .
C13A C14A C15A 108.0 . .
C13A C14A C19A 126.0 . .
C19A C14A Sm1 114.2(2) . .
C14A C13A Sm1 76.2(3) . .
C14A C13A C12A 108.0 . .
C14A C13A C18A 126.0 . .
C12A C13A Sm1 77.8(3) . .
C12A C13A C18A 126.0 . .
C18A C13A Sm1 112.5(3) . .
C13A C12A Sm1 71.9(3) . .
C13A C12A C17A 126.0 . .
C11A C12A Sm1 78.5(3) . .
C11A C12A C13A 108.0 . .
C11A C12A C17A 126.0 . .
C17A C12A Sm1 115.8(3) . .
C15A C11A Sm1 74.5(3) . .
C15A C11A C12A 108.0 . .
C15A C11A C16A 126.0 . .
C12A C11A Sm1 72.0(3) . .
C12A C11A C16A 126.0 . .
C16A C11A Sm1 119.3(3) . .
Sm1 C20A H20D 98.0 . .
Sm1 C20A H20E 77.3 . .
Sm1 C20A H20F 146.5 . .
C15A C20A Sm1 41.00(16) . .
C15A C20A H20D 109.5 . .
C15A C20A H20E 109.5 . .
C15A C20A H20F 109.5 . .
H20D C20A H20E 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
Sm1 C19A H19D 126.9 . .
Sm1 C19A H19E 122.0 . .
Sm1 C19A H19F 66.2 . .
C14A C19A Sm1 43.33(15) . .
C14A C19A H19D 109.5 . .
C14A C19A H19E 109.5 . .
C14A C19A H19F 109.5 . .
H19D C19A H19E 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
Sm1 C18A H18D 79.6 . .
Sm1 C18A H18E 152.5 . .
Sm1 C18A H18F 90.6 . .
C13A C18A Sm1 44.23(18) . .
C13A C18A H18D 109.5 . .
C13A C18A H18E 109.5 . .
C13A C18A H18F 109.5 . .
H18D C18A H18E 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
Sm1 C17A H17D 151.5 . .
Sm1 C17A H17E 82.7 . .
Sm1 C17A H17F 89.1 . .
C12A C17A Sm1 42.46(18) . .
C12A C17A H17D 109.5 . .
C12A C17A H17E 109.5 . .
C12A C17A H17F 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
Sm1 C16A H16D 88.0 . .
Sm1 C16A H16E 86.1 . .
Sm1 C16A H16F 149.9 . .
C11A C16A Sm1 40.45(16) . .
C11A C16A H16D 109.5 . .
C11A C16A H16E 109.5 . .
C11A C16A H16F 109.5 . .
H16D C16A H16E 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
Sm2 C0AA H0AD 78.5 . .
Sm2 C0AA H0AE 146.3 . .
Sm2 C0AA H0AF 97.4 . .
Sm2 C0AA H0AA 86.2 . .
Sm2 C0AA H0AB 149.2 . .
Sm2 C0AA H0AC 88.7 . .
C31B C0AA Sm2 40.7(7) . .
C31B C0AA H0AD 109.8 . .
C31B C0AA H0AE 108.9 . .
C31B C0AA H0AF 109.8 . .
C31A C0AA Sm2 39.8(7) . .
C31A C0AA H0AA 109.5 . .
C31A C0AA H0AB 109.4 . .
C31A C0AA H0AC 109.5 . .
H0AD C0AA H0AE 109.5 . .
H0AD C0AA H0AF 109.2 . .
H0AE C0AA H0AF 109.7 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm2 O3 2.277(5) .
Sm2 O4 2.458(7) .
Sm2 C21 2.705(8) .
Sm2 C34B 2.705(15) .
Sm2 C32B 2.62(2) .
Sm2 C31B 2.713(18) .
Sm2 C25 2.696(8) .
Sm2 C35A 2.61(2) .
Sm2 C33A 2.701(19) .
Sm2 C31A 2.701(17) .
Sm1 O1 2.357(5) .
Sm1 O2 2.341(5) .
Sm1 C5 2.682(10) .
Sm1 C3 2.710(10) .
Sm1 C2 2.697(9) .
Sm1 C4 2.671(10) .
Sm1 C1 2.698(9) .
Sm1 C13B 2.725(11) .
Sm1 C14A 2.708(9) .
Sm1 C13A 2.670(9) .
S1 O1 1.538(6) .
S1 O3 1.534(6) .
S1 O2 1.543(6) .
O4 C41 1.404(11) .
O4 C44B 1.431(18) .
O4 C44A 1.54(3) .
C23 C24 1.390(12) .
C23 C28 1.538(13) .
C23 C22 1.414(14) .
C5 C4 1.383(13) .
C5 C1 1.378(12) .
C5 C10 1.555(12) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 C21 1.498(13) .
C24 C25 1.410(14) .
C24 C29 1.517(13) .
C21 C25 1.405(13) .
C21 C22 1.424(13) .
C35B C34B 1.41(3) .
C35B C31B 1.31(4) .
C35B C40B 1.45(4) .
C34B C33B 1.37(3) .
C34B C39B 1.56(3) .
C33B C32B 1.44(3) .
C33B C38B 1.56(3) .
C32B C31B 1.37(3) .
C32B C37B 1.50(3) .
C31B C0AA 1.56(2) .
C40B H40A 0.9800 .
C40B H40B 0.9800 .
C40B H40C 0.9800 .
C39B H39A 0.9800 .
C39B H39B 0.9800 .
C39B H39C 0.9800 .
C38B H38A 0.9800 .
C38B H38B 0.9800 .
C38B H38C 0.9800 .
C37B H37A 0.9800 .
C37B H37B 0.9800 .
C37B H37C 0.9800 .
C3 C2 1.400(12) .
C3 C4 1.391(12) .
C3 C8 1.505(12) .
C25 C30 1.544(12) .
C2 C7 1.512(11) .
C2 C1 1.416(12) .
C4 C9 1.530(12) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C22 C27 1.496(12) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 H41C 0.9900 .
C41 H41D 0.9900 .
C41 C42B 1.54(3) .
C41 C42A 1.48(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6 C1 1.524(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C42B H42A 0.9900 .
C42B H42B 0.9900 .
C42B C43A 1.53(3) .
C43B H43A 0.9900 .
C43B H43B 0.9900 .
C43B C44B 1.42(3) .
C43B C42A 1.67(3) .
C44B H44A 0.9900 .
C44B H44B 0.9900 .
C14B C13B 1.4200 .
C14B C15B 1.4200 .
C14B C19B 1.5095 .
C13B C12B 1.4200 .
C13B C18B 1.5095 .
C12B C11B 1.4200 .
C12B C17B 1.5095 .
C11B C15B 1.4200 .
C11B C16B 1.5095 .
C15B C20B 1.5095 .
C19B H19A 0.9800 .
C19B H19B 0.9800 .
C19B H19C 0.9800 .
C18B H18A 0.9800 .
C18B H18B 0.9800 .
C18B H18C 0.9800 .
C17B H17A 0.9800 .
C17B H17B 0.9800 .
C17B H17C 0.9800 .
C16B H16A 0.9800 .
C16B H16B 0.9800 .
C16B H16C 0.9800 .
C20B H20A 0.9800 .
C20B H20B 0.9800 .
C20B H20C 0.9800 .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
C44A H44C 0.9900 .
C44A H44D 0.9900 .
C44A C43A 1.44(3) .
C43A H43C 0.9900 .
C43A H43D 0.9900 .
C35A C34A 1.47(3) .
C35A C31A 1.50(3) .
C35A C40A 1.49(4) .
C34A C33A 1.37(3) .
C34A C39A 1.52(3) .
C33A C32A 1.39(3) .
C33A C38A 1.47(3) .
C32A C31A 1.35(4) .
C32A C37A 1.54(4) .
C31A C0AA 1.54(2) .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
C15A C14A 1.4200 .
C15A C11A 1.4200 .
C15A C20A 1.5095 .
C14A C13A 1.4200 .
C14A C19A 1.5095 .
C13A C12A 1.4200 .
C13A C18A 1.5095 .
C12A C11A 1.4200 .
C12A C17A 1.5095 .
C11A C16A 1.5095 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C0AA H0AD 0.9800 .
C0AA H0AE 0.9800 .
C0AA H0AF 0.9802 .
C0AA H0AA 0.9801 .
C0AA H0AB 0.9801 .
C0AA H0AC 0.9801 .
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
Sm2 S1 O1 Sm1 -150.14(13) . . . .
Sm2 S1 O3 Sm1 177.0(3) . . . .
Sm2 S1 O2 Sm1 148.70(12) . . . .
Sm2 O4 C41 C42B -162.4(11) . . . .
Sm2 O4 C41 C42A 164.5(12) . . . .
Sm2 O4 C44B C43B 166.8(12) . . . .
Sm2 O4 C44A C43A 168.2(14) . . . .
Sm2 C23 C24 C25 -67.4(6) . . . .
Sm2 C23 C24 C29 120.6(8) . . . .
Sm2 C23 C22 C21 67.0(6) . . . .
Sm2 C23 C22 C27 -124.6(10) . . . .
Sm2 C26 C21 C25 -93.1(10) . . . .
Sm2 C26 C21 C22 93.3(9) . . . .
Sm2 C24 C25 C21 -68.7(6) . . . .
Sm2 C24 C25 C30 115.5(10) . . . .
Sm2 C21 C25 C24 69.0(6) . . . .
Sm2 C21 C25 C30 -115.0(8) . . . .
Sm2 C21 C22 C23 -67.7(6) . . . .
Sm2 C21 C22 C27 123.5(8) . . . .
Sm2 C35B C34B C33B 70.7(12) . . . .
Sm2 C35B C34B C39B -127.6(17) . . . .
Sm2 C35B C31B C32B -64.3(15) . . . .
Sm2 C35B C31B C0AA 118(2) . . . .
Sm2 C34B C33B C32B 64.2(12) . . . .
Sm2 C34B C33B C38B -114.2(16) . . . .
Sm2 C33B C32B C31B 75.1(14) . . . .
Sm2 C33B C32B C37B -120.2(19) . . . .
Sm2 C32B C31B C35B 69.7(17) . . . .
Sm2 C32B C31B C0AA -112.3(13) . . . .
Sm2 C41 C42B C43A -46(2) . . . .
Sm2 C41 C42A C43B 52(2) . . . .
Sm2 C44A C43A C42B 17(4) . . . .
Sm2 C35A C34A C33A 65.6(12) . . . .
Sm2 C35A C34A C39A -119.7(17) . . . .
Sm2 C35A C31A C32A -69.0(14) . . . .
Sm2 C35A C31A C0AA 112.4(14) . . . .
Sm2 C34A C33A C32A 69.9(15) . . . .
Sm2 C34A C33A C38A -125.7(15) . . . .
Sm2 C33A C32A C31A 65.6(16) . . . .
Sm2 C33A C32A C37A -110(2) . . . .
Sm2 C32A C31A C35A 64.2(12) . . . .
Sm2 C32A C31A C0AA -117.3(18) . . . .
Sm1 S1 O3 Sm2 -177.0(3) . . . .
Sm1 C5 C4 C3 69.9(8) . . . .
Sm1 C5 C4 C9 -112.5(10) . . . .
Sm1 C5 C1 C2 -67.6(7) . . . .
Sm1 C5 C1 C6 114.6(10) . . . .
Sm1 C3 C2 C7 -117.0(10) . . . .
Sm1 C3 C2 C1 68.8(7) . . . .
Sm1 C3 C4 C5 -69.1(7) . . . .
Sm1 C3 C4 C9 113.2(10) . . . .
Sm1 C2 C1 C5 67.5(7) . . . .
Sm1 C2 C1 C6 -114.7(10) . . . .
Sm1 C6 C1 C5 -92.0(12) . . . .
Sm1 C6 C1 C2 90.5(11) . . . .
Sm1 C14B C13B C12B 69.4(3) . . . .
Sm1 C14B C13B C18B -110.6(3) . . . .
Sm1 C14B C15B C11B -67.2(3) . . . .
Sm1 C14B C15B C20B 112.8(3) . . . .
Sm1 C13B C12B C11B 70.4(3) . . . .
Sm1 C13B C12B C17B -109.6(3) . . . .
Sm1 C12B C11B C15B 68.8(3) . . . .
Sm1 C12B C11B C16B -111.2(3) . . . .
Sm1 C11B C15B C14B 66.8(4) . . . .
Sm1 C11B C15B C20B -113.2(4) . . . .
Sm1 C15A C14A C13A 68.1(3) . . . .
Sm1 C15A C14A C19A -111.9(3) . . . .
Sm1 C15A C11A C12A -64.8(3) . . . .
Sm1 C15A C11A C16A 115.2(3) . . . .
Sm1 C14A C13A C12A 72.0(3) . . . .
Sm1 C14A C13A C18A -108.0(3) . . . .
Sm1 C13A C12A C11A 70.9(3) . . . .
Sm1 C13A C12A C17A -109.1(3) . . . .
Sm1 C12A C11A C15A 66.4(3) . . . .
Sm1 C12A C11A C16A -113.6(3) . . . .
O1 S1 O3 Sm2 -123.7(5) . . . .
O1 S1 O3 Sm1 53.2(3) . . . .
O1 S1 O2 Sm1 18.1(4) . . . .
O3 S1 O1 Sm1 -127.7(3) . . . .
O3 S1 O2 Sm1 127.7(3) . . . .
O2 S1 O1 Sm1 -18.0(4) . . . .
O2 S1 O3 Sm2 130.4(5) . . . .
O2 S1 O3 Sm1 -52.7(3) . . . .
O4 C41 C42B C43A -35(2) . . . .
O4 C41 C42A C43B 42.6(19) . . . .
O4 C44A C43A C42B 3(3) . . . .
C23 C24 C25 Sm2 68.4(6) . . . .
C23 C24 C25 C21 -0.4(10) . . . .
C23 C24 C25 C30 -176.1(9) . . . .
C23 C24 C29 Sm2 -94.6(10) . . . .
C23 C22 C27 Sm2 98.7(13) . . . .
C5 C4 C9 Sm1 91.0(11) . . . .
C26 C21 C25 Sm2 116.1(8) . . . .
C26 C21 C25 C24 -174.9(8) . . . .
C26 C21 C25 C30 1.1(14) . . . .
C26 C21 C22 Sm2 -116.6(8) . . . .
C26 C21 C22 C23 175.7(8) . . . .
C26 C21 C22 C27 6.8(13) . . . .
C24 C23 C28 Sm2 91.1(10) . . . .
C24 C23 C22 Sm2 -68.3(6) . . . .
C24 C23 C22 C21 -1.2(9) . . . .
C24 C23 C22 C27 167.1(9) . . . .
C24 C25 C30 Sm2 -94.1(12) . . . .
C21 C25 C30 Sm2 90.7(9) . . . .
C21 C22 C27 Sm2 -94.5(9) . . . .
C35B C34B C33B Sm2 -71.9(14) . . . .
C35B C34B C33B C32B -7.7(19) . . . .
C35B C34B C33B C38B 173.9(17) . . . .
C35B C34B C39B Sm2 100(2) . . . .
C35B C31B C0AA Sm2 -102(3) . . . .
C34B C35B C31B Sm2 65.3(13) . . . .
C34B C35B C31B C32B 1(2) . . . .
C34B C35B C31B C0AA -176.6(16) . . . .
C34B C35B C40B Sm2 -86(2) . . . .
C34B C33B C32B Sm2 -67.3(11) . . . .
C34B C33B C32B C31B 7.8(19) . . . .
C34B C33B C32B C37B 172.4(17) . . . .
C34B C33B C38B Sm2 89.4(19) . . . .
C33B C34B C39B Sm2 -100(2) . . . .
C33B C32B C31B Sm2 -75.4(13) . . . .
C33B C32B C31B C35B -6(2) . . . .
C33B C32B C31B C0AA 172.3(14) . . . .
C33B C32B C37B Sm2 96(2) . . . .
C32B C33B C38B Sm2 -88(2) . . . .
C32B C31B C0AA Sm2 80.6(17) . . . .
C31B C35B C34B Sm2 -66.1(15) . . . .
C31B C35B C34B C33B 5(2) . . . .
C31B C35B C34B C39B 166.2(18) . . . .
C31B C35B C40B Sm2 87(3) . . . .
C31B C32B C37B Sm2 -103(3) . . . .
C40B C35B C34B Sm2 109(2) . . . .
C40B C35B C34B C33B 180(2) . . . .
C40B C35B C34B C39B -19(3) . . . .
C40B C35B C31B Sm2 -110(2) . . . .
C40B C35B C31B C32B -174(2) . . . .
C40B C35B C31B C0AA 8(4) . . . .
C39B C34B C33B Sm2 127.0(16) . . . .
C39B C34B C33B C32B -168.8(18) . . . .
C39B C34B C33B C38B 13(2) . . . .
C38B C33B C32B Sm2 111(2) . . . .
C38B C33B C32B C31B -174.0(18) . . . .
C38B C33B C32B C37B -9(3) . . . .
C37B C32B C31B Sm2 122(2) . . . .
C37B C32B C31B C35B -168(2) . . . .
C37B C32B C31B C0AA 10(3) . . . .
C3 C2 C7 Sm1 95.1(11) . . . .
C3 C2 C1 Sm1 -69.3(7) . . . .
C3 C2 C1 C5 -1.9(12) . . . .
C3 C2 C1 C6 176.0(9) . . . .
C3 C4 C9 Sm1 -91.7(11) . . . .
C25 C24 C29 Sm2 95.0(11) . . . .
C25 C21 C22 Sm2 68.7(6) . . . .
C25 C21 C22 C23 1.0(9) . . . .
C25 C21 C22 C27 -167.8(8) . . . .
C2 C3 C4 Sm1 67.2(7) . . . .
C2 C3 C4 C5 -1.9(12) . . . .
C2 C3 C4 C9 -179.5(9) . . . .
C2 C3 C8 Sm1 -90.9(11) . . . .
C4 C5 C1 Sm1 68.3(7) . . . .
C4 C5 C1 C2 0.7(12) . . . .
C4 C5 C1 C6 -177.1(10) . . . .
C4 C5 C10 Sm1 -98.2(12) . . . .
C4 C3 C2 Sm1 -66.6(7) . . . .
C4 C3 C2 C7 176.5(10) . . . .
C4 C3 C2 C1 2.3(12) . . . .
C4 C3 C8 Sm1 89.5(11) . . . .
C7 C2 C1 Sm1 116.2(10) . . . .
C7 C2 C1 C5 -176.3(9) . . . .
C7 C2 C1 C6 1.5(17) . . . .
C28 C23 C24 Sm2 -115.5(8) . . . .
C28 C23 C24 C25 177.1(8) . . . .
C28 C23 C24 C29 5.1(14) . . . .
C28 C23 C22 Sm2 115.8(9) . . . .
C28 C23 C22 C21 -177.2(8) . . . .
C28 C23 C22 C27 -8.8(15) . . . .
C8 C3 C2 Sm1 113.7(10) . . . .
C8 C3 C2 C7 -3.3(17) . . . .
C8 C3 C2 C1 -177.5(10) . . . .
C8 C3 C4 Sm1 -113.0(10) . . . .
C8 C3 C4 C5 177.9(9) . . . .
C8 C3 C4 C9 0.2(17) . . . .
C22 C23 C24 Sm2 68.3(6) . . . .
C22 C23 C24 C25 1.0(10) . . . .
C22 C23 C24 C29 -171.0(8) . . . .
C22 C23 C28 Sm2 -93.5(9) . . . .
C22 C21 C25 Sm2 -69.4(6) . . . .
C22 C21 C25 C24 -0.4(10) . . . .
C22 C21 C25 C30 175.6(8) . . . .
C41 O4 C44B Sm2 -170.7(10) . . . .
C41 O4 C44B C43B -3.9(18) . . . .
C41 O4 C44A Sm2 165.5(11) . . . .
C41 O4 C44A C43A -26(2) . . . .
C41 C42B C43A C44A 18(3) . . . .
C1 C5 C4 Sm1 -69.2(7) . . . .
C1 C5 C4 C3 0.7(12) . . . .
C1 C5 C4 C9 178.3(10) . . . .
C1 C5 C10 Sm1 99.3(14) . . . .
C1 C2 C7 Sm1 -91.7(11) . . . .
C29 C24 C25 Sm2 -120.0(9) . . . .
C29 C24 C25 C21 171.3(8) . . . .
C29 C24 C25 C30 -4.5(15) . . . .
C10 C5 C4 Sm1 125.8(10) . . . .
C10 C5 C4 C3 -164.3(10) . . . .
C10 C5 C4 C9 13.3(17) . . . .
C10 C5 C1 Sm1 -126.5(11) . . . .
C10 C5 C1 C2 165.9(10) . . . .
C10 C5 C1 C6 -11.9(17) . . . .
C44B O4 C41 Sm2 167.5(14) . . . .
C44B O4 C41 C42A -28.0(16) . . . .
C44B C43B C42A C41 -43(2) . . . .
C14B C13B C12B Sm1 -70.4(3) . . . .
C14B C13B C12B C11B 0.0 . . . .
C14B C13B C12B C17B 180.0 . . . .
C14B C13B C18B Sm1 91.0(4) . . . .
C14B C15B C20B Sm1 -89.6(4) . . . .
C13B C14B C15B Sm1 67.2(3) . . . .
C13B C14B C15B C11B 0.0 . . . .
C13B C14B C15B C20B 180.0 . . . .
C13B C14B C19B Sm1 -87.8(4) . . . .
C13B C12B C11B Sm1 -68.8(3) . . . .
C13B C12B C11B C15B 0.0 . . . .
C13B C12B C11B C16B 180.0 . . . .
C13B C12B C17B Sm1 88.4(4) . . . .
C12B C13B C18B Sm1 -89.0(4) . . . .
C12B C11B C15B Sm1 -66.8(4) . . . .
C12B C11B C15B C14B 0.0 . . . .
C12B C11B C15B C20B 180.0 . . . .
C12B C11B C16B Sm1 88.0(4) . . . .
C11B C12B C17B Sm1 -91.6(4) . . . .
C11B C15B C20B Sm1 90.4(4) . . . .
C15B C14B C13B Sm1 -69.4(3) . . . .
C15B C14B C13B C12B 0.0 . . . .
C15B C14B C13B C18B 180.0 . . . .
C15B C14B C19B Sm1 92.2(4) . . . .
C15B C11B C16B Sm1 -92.0(4) . . . .
C19B C14B C13B Sm1 110.6(3) . . . .
C19B C14B C13B C12B 180.0 . . . .
C19B C14B C13B C18B 0.0 . . . .
C19B C14B C15B Sm1 -112.8(3) . . . .
C19B C14B C15B C11B 180.0 . . . .
C19B C14B C15B C20B 0.0 . . . .
C18B C13B C12B Sm1 109.6(3) . . . .
C18B C13B C12B C11B 180.0 . . . .
C18B C13B C12B C17B 0.0 . . . .
C17B C12B C11B Sm1 111.2(3) . . . .
C17B C12B C11B C15B 180.0 . . . .
C17B C12B C11B C16B 0.0 . . . .
C16B C11B C15B Sm1 113.2(4) . . . .
C16B C11B C15B C14B 180.0 . . . .
C16B C11B C15B C20B 0.0 . . . .
C42A C43B C44B Sm2 48(3) . . . .
C42A C43B C44B O4 29(2) . . . .
C44A O4 C41 Sm2 -160.7(15) . . . .
C44A O4 C41 C42B 36.9(17) . . . .
C35A C34A C33A Sm2 -62.4(12) . . . .
C35A C34A C33A C32A 7(2) . . . .
C35A C34A C33A C38A 171.9(15) . . . .
C35A C34A C39A Sm2 88(3) . . . .
C35A C31A C0AA Sm2 -83.4(18) . . . .
C34A C35A C31A Sm2 74.4(12) . . . .
C34A C35A C31A C32A 5(2) . . . .
C34A C35A C31A C0AA -173.2(14) . . . .
C34A C35A C40A Sm2 -97(2) . . . .
C34A C33A C32A Sm2 -69.7(13) . . . .
C34A C33A C32A C31A -4(2) . . . .
C34A C33A C32A C37A -180(2) . . . .
C34A C33A C38A Sm2 97(2) . . . .
C33A C34A C39A Sm2 -98(2) . . . .
C33A C32A C31A Sm2 -65.4(15) . . . .
C33A C32A C31A C35A -1(2) . . . .
C33A C32A C31A C0AA 177.3(16) . . . .
C33A C32A C37A Sm2 90(2) . . . .
C32A C33A C38A Sm2 -101(3) . . . .
C32A C31A C0AA Sm2 98(2) . . . .
C31A C35A C34A Sm2 -73.3(12) . . . .
C31A C35A C34A C33A -7.7(19) . . . .
C31A C35A C34A C39A 167.0(16) . . . .
C31A C35A C40A Sm2 95(2) . . . .
C31A C32A C37A Sm2 -86(2) . . . .
C40A C35A C34A Sm2 116(2) . . . .
C40A C35A C34A C33A -178.3(19) . . . .
C40A C35A C34A C39A -4(3) . . . .
C40A C35A C31A Sm2 -115(2) . . . .
C40A C35A C31A C32A 176(2) . . . .
C40A C35A C31A C0AA -3(3) . . . .
C39A C34A C33A Sm2 123.2(17) . . . .
C39A C34A C33A C32A -166.9(18) . . . .
C39A C34A C33A C38A -2(3) . . . .
C38A C33A C32A Sm2 126.7(18) . . . .
C38A C33A C32A C31A -167.7(17) . . . .
C38A C33A C32A C37A 16(3) . . . .
C37A C32A C31A Sm2 110.9(19) . . . .
C37A C32A C31A C35A 175.2(18) . . . .
C37A C32A C31A C0AA -6(3) . . . .
C15A C14A C13A Sm1 -72.0(3) . . . .
C15A C14A C13A C12A 0.0 . . . .
C15A C14A C13A C18A 180.0 . . . .
C15A C14A C19A Sm1 93.8(3) . . . .
C15A C11A C16A Sm1 -91.7(3) . . . .
C14A C15A C11A Sm1 64.8(3) . . . .
C14A C15A C11A C12A 0.0 . . . .
C14A C15A C11A C16A 180.0 . . . .
C14A C15A C20A Sm1 -86.7(3) . . . .
C14A C13A C12A Sm1 -70.9(3) . . . .
C14A C13A C12A C11A 0.0 . . . .
C14A C13A C12A C17A 180.0 . . . .
C14A C13A C18A Sm1 89.0(3) . . . .
C13A C14A C19A Sm1 -86.2(3) . . . .
C13A C12A C11A Sm1 -66.4(3) . . . .
C13A C12A C11A C15A 0.0 . . . .
C13A C12A C11A C16A 180.0 . . . .
C13A C12A C17A Sm1 85.6(3) . . . .
C12A C13A C18A Sm1 -91.0(3) . . . .
C12A C11A C16A Sm1 88.3(3) . . . .
C11A C15A C14A Sm1 -68.1(3) . . . .
C11A C15A C14A C13A 0.0 . . . .
C11A C15A C14A C19A 180.0 . . . .
C11A C15A C20A Sm1 93.3(3) . . . .
C11A C12A C17A Sm1 -94.4(3) . . . .
C20A C15A C14A Sm1 111.9(3) . . . .
C20A C15A C14A C13A 180.0 . . . .
C20A C15A C14A C19A 0.0 . . . .
C20A C15A C11A Sm1 -115.2(3) . . . .
C20A C15A C11A C12A 180.0 . . . .
C20A C15A C11A C16A 0.0 . . . .
C19A C14A C13A Sm1 108.0(3) . . . .
C19A C14A C13A C12A 180.0 . . . .
C19A C14A C13A C18A 0.0 . . . .
C18A C13A C12A Sm1 109.1(3) . . . .
C18A C13A C12A C11A 180.0 . . . .
C18A C13A C12A C17A 0.0 . . . .
C17A C12A C11A Sm1 113.6(3) . . . .
C17A C12A C11A C15A 180.0 . . . .
C17A C12A C11A C16A 0.0 . . . .
