#------------------------------------------------------------------------------
#$Date: 2016-08-11 15:41:50 +0300 (Thu, 11 Aug 2016) $
#$Revision: 185752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119116.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_7119116
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         'C45 H68 O2 S2 Sm2'
_chemical_formula_sum            'C45 H68 O2 S2 Sm2'
_chemical_formula_weight         1005.81
_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             2015-11-25
_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                 107.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.588(4)
_cell_length_b                   23.602(5)
_cell_length_c                   21.654(4)
_cell_measurement_reflns_used    19591
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      1.73
_cell_volume                     9072(4)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction
'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_diffrn_ambient_temperature      195.15
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39419
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.924
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  0.6500
_exptl_absorpt_correction_T_min  0.5731
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & XShape'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.392
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.704
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         17571
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.704
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7215
_reflns_number_total             17571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02450e2.cif
_cod_data_source_block           3
_cod_original_cell_volume        9072(3)
_cod_database_code               7119116
_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
2. Uiso/Uaniso restraints and constraints
C5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C5 \\sim C10A \\sim C10B: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(C5) \\sim Ueq: with sigma of 0.7 and sigma for terminal atoms of 0.6
3. Others
 Fixed Sof: H44A(0.5) H44B(0.5) H44C(0.5) H44D(0.5) H41C(0.5) H41D(0.5)
 H41A(0.5) H41B(0.5) C27A(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C43A(0.5)
 H43A(0.5) H43B(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C28A(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C30A(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) C42A(0.5) H42A(0.5) H42B(0.5) C26A(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C19B(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C29B(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C11B(0.5) C16B(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) C15B(0.5) C18B(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C17B(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5)
 C12B(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C13B(0.5) C14B(0.5) H82A(0.5)
 H82B(0.5) H82C(0.5) H82D(0.5) C59A(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
 C60A(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C84B(0.5) H84A(0.5) H84B(0.5)
 C63B(0.5) C62B(0.5) C66B(0.5) C65B(0.5) C64B(0.5) C68B(0.5) H68A(0.5)
 H68B(0.5) H68C(0.5) C67B(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C71B(0.5)
 H71A(0.5) H71B(0.5) H71C(0.5) C70B(0.5) H70A(0.5) H70B(0.5) H70C(0.5)
 C69B(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C61B(0.5) H61A(0.5) H61B(0.5)
 H61C(0.5) C85B(0.5) H85A(0.5) H85B(0.5) C83B(0.5) H83A(0.5) H83B(0.5)
 C72B(0.5) C73B(0.5) C74B(0.5) C75B(0.5) C76B(0.5) C77B(0.5) H77A(0.5)
 H77B(0.5) H77C(0.5) C78B(0.5) H78A(0.5) H78B(0.5) H78C(0.5) C79B(0.5)
 H79A(0.5) H79B(0.5) H79C(0.5) C80B(0.5) H80A(0.5) H80B(0.5) H80C(0.5)
 C81B(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C57B(0.5) H57A(0.5) H57B(0.5)
 H57C(0.5) C58B(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C61A(0.5) H61D(0.5)
 H61E(0.5) H61F(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C85A(0.5)
 H85C(0.5) H85D(0.5) C57A(0.5) H57D(0.5) H57E(0.5) H57F(0.5) C58A(0.5)
 H58D(0.5) H58E(0.5) H58F(0.5) C27B(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
 C83A(0.5) H83C(0.5) H83D(0.5) C84A(0.5) H84C(0.5) H84D(0.5) C75A(0.5)
 C76A(0.5) C72A(0.5) C73A(0.5) C74A(0.5) C80A(0.5) H80D(0.5) H80E(0.5)
 H80F(0.5) C81A(0.5) H81D(0.5) H81E(0.5) H81F(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C78A(0.5) H78D(0.5) H78E(0.5) H78F(0.5) C79A(0.5)
 H79D(0.5) H79E(0.5) H79F(0.5) C12A(0.5) C13A(0.5) C14A(0.5) C15A(0.5)
 C11A(0.5) C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C18A(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20A(0.5)
 H20D(0.5) H20E(0.5) H20F(0.5) C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5)
 C59B(0.5) H59D(0.5) H59E(0.5) H59F(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5)
 C42B(0.5) H42C(0.5) H42D(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C9A(0.5)
 H9AA(0.5) H9AB(0.5) H9AC(0.5) C63A(0.5) C62A(0.5) C66A(0.5) C65A(0.5)
 C64A(0.5) C68A(0.5) H68D(0.5) H68E(0.5) H68F(0.5) C67A(0.5) H67D(0.5)
 H67E(0.5) H67F(0.5) C71A(0.5) H71D(0.5) H71E(0.5) H71F(0.5) C70A(0.5)
 H70D(0.5) H70E(0.5) H70F(0.5) C69A(0.5) H69D(0.5) H69E(0.5) H69F(0.5) C8A(0.5)
 H8AA(0.5) H8AB(0.5) H8AC(0.5) C29A(0.5) H29D(0.5) H29E(0.5) H29F(0.5)
 C43B(0.5) H43C(0.5) H43D(0.5) C30B(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
 C26B(0.5) H26D(0.5) H26E(0.5) H26F(0.5) C60B(0.5) H60D(0.5) H60E(0.5)
 H60F(0.5) C28B(0.5) H28D(0.5) H28E(0.5) H28F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C44(H44C,H44D), C41(H41C,H41D), C41(H41A,H41B), C43A(H43A,
 H43B), C42A(H42A,H42B), C82(H82A,H82B), C82(H82C,H82D), C84B(H84A,H84B),
 C85B(H85A,H85B), C83B(H83A,H83B), C85A(H85C,H85D), C83A(H83C,H83D), C84A(H84C,
 H84D), C42B(H42C,H42D), C43B(H43C,H43D)
4.b Cp* refined as free rotating group:
 C63B(C62B,C66B,C65B,C64B,C68B,C67B,C71B,C70B,C69B), C72B(C73B,C74B,C75B,C76B,
 C77B,C78B,C79B,C80B,C81B), C75A(C76A,C72A,C73A,C74A,C80A,C81A,C0AA,C78A,C79A),
 C12A(C13A,C14A,C15A,C11A,C17A,C18A,C19A,C20A,C16A), C63A(C62A,C66A,C65A,C64A,
 C68A,C67A,C71A,C70A,C69A)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C39(H39A,H39B,H39C), C27A(H27A,H27B,H27C), C6A(H6AA,H6AB,H6AC),
 C28A(H28A,H28B,H28C), C10A(H10A,H10B,H10C), C30A(H30A,H30B,H30C), C26A(H26A,
 H26B,H26C), C19B(H19A,H19B,H19C), C29B(H29A,H29B,H29C), C16B(H16A,H16B,H16C),
 C7B(H7BA,H7BB,H7BC), C18B(H18A,H18B,H18C), C20B(H20A,H20B,H20C), C17B(H17A,
 H17B,H17C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C59A(H59A,H59B,H59C), C60A(H60A,H60B,H60C), C68B(H68A,H68B,H68C),
 C67B(H67A,H67B,H67C), C71B(H71A,H71B,H71C), C70B(H70A,H70B,H70C), C69B(H69A,
 H69B,H69C), C61B(H61A,H61B,H61C), C77B(H77A,H77B,H77C), C78B(H78A,H78B,H78C),
 C79B(H79A,H79B,H79C), C80B(H80A,H80B,H80C), C81B(H81A,H81B,H81C), C57B(H57A,
 H57B,H57C), C58B(H58A,H58B,H58C), C61A(H61D,H61E,H61F), C10B(H10D,H10E,H10F),
 C57A(H57D,H57E,H57F), C58A(H58D,H58E,H58F), C27B(H27D,H27E,H27F), C80A(H80D,
 H80E,H80F), C81A(H81D,H81E,H81F), C0AA(H0AA,H0AB,H0AC), C78A(H78D,H78E,H78F),
 C79A(H79D,H79E,H79F), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C20A(H20D,H20E,H20F), C16A(H16D,H16E,H16F), C59B(H59D,H59E,H59F),
 C6B(H6BA,H6BB,H6BC), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC), C68A(H68D,H68E,
 H68F), C67A(H67D,H67E,H67F), C71A(H71D,H71E,H71F), C70A(H70D,H70E,H70F),
 C69A(H69D,H69E,H69F), C8A(H8AA,H8AB,H8AC), C29A(H29D,H29E,H29F), C30B(H30D,
 H30E,H30F), C26B(H26D,H26E,H26F), C60B(H60D,H60E,H60F), C28B(H28D,H28E,H28F)
;
_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+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 0.61194(2) 0.63584(2) 0.40965(2) 0.02602(13) Uani 1 1 d . . . . .
Sm2 Sm 0.83644(2) 0.43907(3) 0.34238(2) 0.02867(13) Uani 1 1 d . . . . .
S2 S 0.69791(13) 0.49368(12) 0.31551(13) 0.0382(7) Uani 1 1 d . . . . .
S1 S 0.83107(14) 0.52961(13) 0.42511(13) 0.0395(7) Uani 1 1 d . . . . .
O1 O 0.6980(3) 0.5747(3) 0.3958(3) 0.0399(17) Uani 1 1 d . . . . .
O2 O 0.7030(3) 0.6626(3) 0.5117(3) 0.0393(19) Uani 1 1 d . . . . .
C40 C 0.6774(3) 0.3564(3) 0.3742(4) 0.0458(18) Uani 1 1 d . . . . .
H40A H 0.6527 0.3751 0.3329 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.6679 0.3780 0.4096 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.6573 0.3179 0.3738 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.8958(5) 0.4302(4) 0.2442(4) 0.0358(19) Uani 1 1 d . . . . .
C35 C 0.7609(5) 0.3534(4) 0.3839(4) 0.035(2) Uani 1 1 d . . . . .
C44 C 0.7820(5) 0.6444(6) 0.5255(5) 0.059(3) Uani 1 1 d . . . . .
H44A H 0.7983 0.6460 0.4859 0.071 Uiso 0.5 1 calc R . P A 1
H44B H 0.7889 0.6054 0.5429 0.071 Uiso 0.5 1 calc R . P A 1
H44C H 0.8045 0.6582 0.4921 0.071 Uiso 0.5 1 calc R . P B 2
H44D H 0.7869 0.6027 0.5290 0.071 Uiso 0.5 1 calc R . P B 2
C3 C 0.5721(4) 0.7392(3) 0.3583(4) 0.0404(19) Uani 1 1 d . . . . .
C37 C 0.9631(4) 0.3709(4) 0.4791(3) 0.054(2) Uani 1 1 d . . . . .
H37A H 0.9838 0.4057 0.4664 0.080 Uiso 1 1 calc GR . . . .
H37B H 0.9973 0.3393 0.4795 0.080 Uiso 1 1 calc GR . . . .
H37C H 0.9574 0.3758 0.5223 0.080 Uiso 1 1 calc GR . . . .
C38 C 0.9343(4) 0.2956(3) 0.3518(4) 0.0467(19) Uani 1 1 d . . . . .
H38A H 0.9214 0.2958 0.3045 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.9354 0.2564 0.3671 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.9839 0.3129 0.3704 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.8434(5) 0.4753(5) 0.2261(4) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.8699(4) 0.5202(4) 0.2670(4) 0.0355(18) Uani 1 1 d . . . . .
C34 C 0.7974(4) 0.3280(3) 0.3425(4) 0.0364(18) Uani 1 1 d . . . . .
C2 C 0.6510(4) 0.7415(3) 0.3821(3) 0.0328(15) Uani 1 1 d . . . . .
C41 C 0.6925(5) 0.6938(4) 0.5662(4) 0.049(2) Uani 1 1 d . . . . .
H41C H 0.6950 0.7350 0.5586 0.058 Uiso 0.5 1 calc R . P C 2
H41D H 0.6423 0.6851 0.5710 0.058 Uiso 0.5 1 calc R . P C 2
H41A H 0.6508 0.6778 0.5805 0.058 Uiso 0.5 1 calc R . P D 1
H41B H 0.6826 0.7344 0.5558 0.058 Uiso 0.5 1 calc R . P D 1
C45 C 0.6814(3) 0.7050(3) 0.3458(3) 0.0307(16) Uani 1 1 d . . . . .
C31 C 0.8167(5) 0.3728(4) 0.4390(4) 0.036(2) Uani 1 1 d . . . . .
C36 C 0.8019(4) 0.4017(3) 0.4958(3) 0.0443(17) Uani 1 1 d . . . . .
H36A H 0.8494 0.4160 0.5249 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.7796 0.3745 0.5191 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.7670 0.4333 0.4805 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.9392(4) 0.5051(4) 0.3112(4) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.6241(4) 0.6801(3) 0.2975(3) 0.0320(15) Uani 1 1 d . U . . .
C23 C 0.9563(4) 0.4508(4) 0.2978(4) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.5553(4) 0.7022(4) 0.3049(4) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.8873(4) 0.3588(4) 0.4314(4) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.8750(5) 0.3292(4) 0.3728(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.7375(5) 0.5376(5) 0.3812(5) 0.032(2) Uani 1 1 d . . . . .
C39 C 0.7586(4) 0.3000(3) 0.2779(3) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.7053 0.2937 0.2742 0.079 Uiso 1 1 calc GR . . . .
H39B H 0.7828 0.2635 0.2753 0.079 Uiso 1 1 calc GR . . . .
H39C H 0.7626 0.3246 0.2426 0.079 Uiso 1 1 calc GR . . . .
C27A C 0.9066(9) 0.3738(7) 0.2114(8) 0.039(4) Uiso 0.5 1 d . . P E 1
H27A H 0.9517 0.3544 0.2383 0.059 Uiso 0.5 1 calc GR . P E 1
H27B H 0.9126 0.3818 0.1688 0.059 Uiso 0.5 1 calc GR . P E 1
H27C H 0.8624 0.3496 0.2064 0.059 Uiso 0.5 1 calc GR . P E 1
C43A C 0.8262(10) 0.6874(9) 0.5764(9) 0.050(5) Uiso 0.5 1 d . . P F 1
H43A H 0.8276 0.7257 0.5580 0.060 Uiso 0.5 1 calc R . P F 1
H43B H 0.8780 0.6745 0.5990 0.060 Uiso 0.5 1 calc R . P F 1
C6A C 0.7655(15) 0.7010(13) 0.3575(13) 0.059(10) Uiso 0.5 1 d . . P G 1
H6AA H 0.7883 0.7385 0.3689 0.088 Uiso 0.5 1 calc GR . P G 1
H6AB H 0.7758 0.6875 0.3181 0.088 Uiso 0.5 1 calc GR . P G 1
H6AC H 0.7871 0.6745 0.3929 0.088 Uiso 0.5 1 calc GR . P G 1
C28A C 1.0307(10) 0.4292(8) 0.3341(9) 0.045(5) Uiso 0.5 1 d . . P H 1
H28A H 1.0393 0.4360 0.3803 0.067 Uiso 0.5 1 calc GR . P H 1
H28B H 1.0696 0.4488 0.3198 0.067 Uiso 0.5 1 calc GR . P H 1
H28C H 1.0331 0.3885 0.3263 0.067 Uiso 0.5 1 calc GR . P H 1
C10A C 0.6388(9) 0.6425(9) 0.2450(9) 0.040(3) Uiso 0.5 1 d . U P I 1
H10A H 0.6883 0.6515 0.2402 0.059 Uiso 0.5 1 calc GR . P I 1
H10B H 0.5997 0.6492 0.2039 0.059 Uiso 0.5 1 calc GR . P I 1
H10C H 0.6377 0.6026 0.2573 0.059 Uiso 0.5 1 calc GR . P I 1
C30A C 0.8410(8) 0.5802(6) 0.2698(8) 0.035(4) Uiso 0.5 1 d . . P J 1
H30A H 0.7866 0.5813 0.2485 0.053 Uiso 0.5 1 calc GR . P J 1
H30B H 0.8665 0.6060 0.2476 0.053 Uiso 0.5 1 calc GR . P J 1
H30C H 0.8515 0.5919 0.3150 0.053 Uiso 0.5 1 calc GR . P J 1
C42A C 0.7732(9) 0.6842(7) 0.6197(8) 0.029(4) Uiso 0.5 1 d . . P F 1
H42A H 0.7843 0.7144 0.6529 0.035 Uiso 0.5 1 calc R . P F 1
H42B H 0.7761 0.6468 0.6410 0.035 Uiso 0.5 1 calc R . P F 1
C26A C 0.7752(10) 0.4838(9) 0.1699(10) 0.048(5) Uiso 0.5 1 d . . P K 1
H26A H 0.7457 0.4487 0.1614 0.072 Uiso 0.5 1 calc GR . P K 1
H26B H 0.7904 0.4939 0.1317 0.072 Uiso 0.5 1 calc GR . P K 1
H26C H 0.7445 0.5144 0.1795 0.072 Uiso 0.5 1 calc GR . P K 1
C19B C 0.5995(9) 0.5715(8) 0.5671(7) 0.041(5) Uiso 0.5 1 d . . P L 1
H19A H 0.6538 0.5766 0.5747 0.061 Uiso 0.5 1 calc GR . P L 1
H19B H 0.5897 0.5328 0.5792 0.061 Uiso 0.5 1 calc GR . P L 1
H19C H 0.5815 0.5987 0.5933 0.061 Uiso 0.5 1 calc GR . P L 1
C29B C 0.9801(9) 0.5508(7) 0.3598(7) 0.040(4) Uiso 0.5 1 d . . P M 1
H29A H 0.9442 0.5804 0.3625 0.060 Uiso 0.5 1 calc GR . P M 1
H29B H 1.0205 0.5676 0.3452 0.060 Uiso 0.5 1 calc GR . P M 1
H29C H 1.0017 0.5336 0.4024 0.060 Uiso 0.5 1 calc GR . P M 1
C11B C 0.5077(10) 0.5606(6) 0.3877(6) 0.025(4) Uiso 0.5 1 d . . P L 1
C16B C 0.4890(9) 0.5246(7) 0.3270(7) 0.046(4) Uiso 0.5 1 d . . P L 1
H16A H 0.4828 0.5491 0.2892 0.068 Uiso 0.5 1 calc GR . P L 1
H16B H 0.4421 0.5039 0.3226 0.068 Uiso 0.5 1 calc GR . P L 1
H16C H 0.5299 0.4977 0.3300 0.068 Uiso 0.5 1 calc GR . P L 1
C7B C 0.7025(9) 0.7807(7) 0.4331(7) 0.021(3) Uiso 0.5 1 d . . P N 1
H7BA H 0.6743 0.7962 0.4610 0.031 Uiso 0.5 1 calc GR . P N 1
H7BB H 0.7203 0.8118 0.4115 0.031 Uiso 0.5 1 calc GR . P N 1
H7BC H 0.7458 0.7591 0.4595 0.031 Uiso 0.5 1 calc GR . P N 1
C15B C 0.5606(10) 0.5401(6) 0.4467(7) 0.021(5) Uiso 0.5 1 d . . P L 1
C18B C 0.4708(8) 0.6656(6) 0.5013(7) 0.036(3) Uiso 0.5 1 d . . P L 1
H18A H 0.5088 0.6942 0.5215 0.054 Uiso 0.5 1 calc GR . P L 1
H18B H 0.4543 0.6463 0.5348 0.054 Uiso 0.5 1 calc GR . P L 1
H18C H 0.4276 0.6841 0.4707 0.054 Uiso 0.5 1 calc GR . P L 1
C20B C 0.6058(8) 0.4881(6) 0.4623(8) 0.038(3) Uiso 0.5 1 d . . P L 1
H20A H 0.5899 0.4616 0.4260 0.057 Uiso 0.5 1 calc GR . P L 1
H20B H 0.5983 0.4706 0.5010 0.057 Uiso 0.5 1 calc GR . P L 1
H20C H 0.6592 0.4974 0.4705 0.057 Uiso 0.5 1 calc GR . P L 1
C17B C 0.3942(6) 0.6265(6) 0.3596(6) 0.032(3) Uiso 0.5 1 d . . P L 1
H17A H 0.3984 0.6444 0.3200 0.048 Uiso 0.5 1 calc GR . P L 1
H17B H 0.3731 0.6537 0.3837 0.048 Uiso 0.5 1 calc GR . P L 1
H17C H 0.3611 0.5934 0.3484 0.048 Uiso 0.5 1 calc GR . P L 1
C8B C 0.5322(11) 0.7798(8) 0.3898(9) 0.049(5) Uiso 0.5 1 d . . P O 1
H8BA H 0.4838 0.7636 0.3901 0.073 Uiso 0.5 1 calc GR . P O 1
H8BB H 0.5234 0.8155 0.3655 0.073 Uiso 0.5 1 calc GR . P O 1
H8BC H 0.5632 0.7870 0.4343 0.073 Uiso 0.5 1 calc GR . P O 1
C12B C 0.4727(7) 0.6078(5) 0.4016(7) 0.015(4) Uiso 0.5 1 d . . P L 1
C9B C 0.4752(6) 0.7095(6) 0.2649(6) 0.021(3) Uiso 0.5 1 d . . P P 1
H9BA H 0.4474 0.6744 0.2655 0.031 Uiso 0.5 1 calc GR . P P 1
H9BB H 0.4733 0.7186 0.2203 0.031 Uiso 0.5 1 calc GR . P P 1
H9BC H 0.4522 0.7405 0.2827 0.031 Uiso 0.5 1 calc GR . P P 1
C13B C 0.5044(7) 0.6229(6) 0.4658(8) 0.023(4) Uiso 0.5 1 d . . P L 1
C14B C 0.5583(7) 0.5812(9) 0.4956(6) 0.021(5) Uiso 0.5 1 d . . P L 1
Sm4 Sm 0.39078(2) 0.36477(2) 0.09470(2) 0.02762(13) Uani 1 1 d . . . . .
Sm3 Sm 0.15762(2) 0.56164(3) 0.15307(2) 0.02767(13) Uani 1 1 d . . . . .
S3 S 0.29916(14) 0.51020(13) 0.18533(13) 0.0392(7) Uani 1 1 d . . . . .
S4 S 0.17180(14) 0.47102(13) 0.07255(13) 0.0399(7) Uani 1 1 d . . . . .
O3 O 0.3077(3) 0.4306(3) 0.1042(3) 0.0405(18) Uani 1 1 d . . . . .
O4 O 0.2992(3) 0.3360(3) -0.0064(3) 0.039(2) Uani 1 1 d . . . . .
C52 C 0.2215(4) 0.4785(4) 0.3077(4) 0.062(3) Uani 1 1 d . . . . .
H52A H 0.2330 0.4446 0.2862 0.093 Uiso 1 1 calc GR . . . .
H52B H 0.2108 0.4674 0.3478 0.093 Uiso 1 1 calc GR . . . .
H52C H 0.2648 0.5042 0.3180 0.093 Uiso 1 1 calc GR . . . .
C82 C 0.2948(5) 0.2900(4) -0.0513(5) 0.060(3) Uani 1 1 d . . . . .
H82A H 0.3009 0.2526 -0.0296 0.072 Uiso 0.5 1 calc R . P Q 1
H82B H 0.3320 0.2940 -0.0755 0.072 Uiso 0.5 1 calc R . P Q 1
H82C H 0.3454 0.2823 -0.0558 0.072 Uiso 0.5 1 calc R . P R 2
H82D H 0.2769 0.2552 -0.0348 0.072 Uiso 0.5 1 calc R . P R 2
C48 C 0.0935(4) 0.4843(3) 0.2125(4) 0.0330(19) Uani 1 1 d . . . . .
C54 C -0.0341(4) 0.5198(3) 0.1393(4) 0.050(2) Uani 1 1 d . . . . .
H54A H -0.0288 0.5314 0.0974 0.075 Uiso 1 1 calc GR . . . .
H54B H -0.0716 0.5438 0.1501 0.075 Uiso 1 1 calc GR . . . .
H54C H -0.0506 0.4802 0.1369 0.075 Uiso 1 1 calc GR . . . .
C57 C 0.2063(5) 0.6254(5) 0.0713(5) 0.043(3) Uani 1 1 d . . . . .
C59 C 0.1540(5) 0.6760(4) 0.1345(4) 0.042(2) Uani 1 1 d . . . . .
C56 C 0.1812(4) 0.6067(4) 0.3212(3) 0.055(2) Uani 1 1 d . . . . .
H56A H 0.2324 0.6104 0.3178 0.083 Uiso 1 1 calc GR . . . .
H56B H 0.1835 0.5931 0.3645 0.083 Uiso 1 1 calc GR . . . .
H56C H 0.1561 0.6436 0.3136 0.083 Uiso 1 1 calc GR . . . .
C51 C 0.1362(4) 0.5636(4) 0.2698(3) 0.037(2) Uani 1 1 d . . . . .
C50 C 0.0648(4) 0.5761(3) 0.2264(4) 0.0319(17) Uani 1 1 d . . . . .
C58 C 0.2226(5) 0.6580(4) 0.1282(5) 0.042(3) Uani 1 1 d . . . . .
C60 C 0.0957(4) 0.6539(4) 0.0824(4) 0.035(2) Uani 1 1 d . . . . .
C47 C 0.1540(5) 0.5078(5) 0.2637(5) 0.038(2) Uani 1 1 d . . . . .
C61 C 0.1294(5) 0.6242(4) 0.0438(3) 0.044(2) Uani 1 1 d . . . . .
C46 C 0.2643(6) 0.4667(5) 0.1198(5) 0.035(3) Uani 1 1 d . . . . .
C49 C 0.0407(5) 0.5258(4) 0.1908(4) 0.038(2) Uani 1 1 d . . . . .
C53 C 0.0888(5) 0.4230(3) 0.1898(4) 0.055(2) Uani 1 1 d . . . . .
H53A H 0.0556 0.4205 0.1453 0.083 Uiso 1 1 calc GR . . . .
H53B H 0.0686 0.3995 0.2181 0.083 Uiso 1 1 calc GR . . . .
H53C H 0.1392 0.4096 0.1915 0.083 Uiso 1 1 calc GR . . . .
C55 C 0.0165(4) 0.6275(3) 0.2267(4) 0.0461(18) Uani 1 1 d . . . . .
H55A H 0.0483 0.6587 0.2492 0.069 Uiso 1 1 calc GR . . . .
H55B H -0.0208 0.6183 0.2491 0.069 Uiso 1 1 calc GR . . . .
H55C H -0.0095 0.6388 0.1821 0.069 Uiso 1 1 calc GR . . . .
C59A C 0.1645(10) 0.7150(8) 0.1915(8) 0.058(5) Uiso 0.5 1 d . . P S 1
H59A H 0.1234 0.7093 0.2106 0.088 Uiso 0.5 1 calc GR . P S 1
H59B H 0.1642 0.7544 0.1772 0.088 Uiso 0.5 1 calc GR . P S 1
H59C H 0.2127 0.7068 0.2239 0.088 Uiso 0.5 1 calc GR . P S 1
C60A C 0.0173(9) 0.6755(8) 0.0759(9) 0.044(5) Uiso 0.5 1 d . . P T 1
H60A H -0.0191 0.6447 0.0608 0.066 Uiso 0.5 1 calc GR . P T 1
H60B H 0.0053 0.7067 0.0447 0.066 Uiso 0.5 1 calc GR . P T 1
H60C H 0.0149 0.6890 0.1180 0.066 Uiso 0.5 1 calc GR . P T 1
C84B C 0.1943(13) 0.3496(12) -0.0948(13) 0.080(8) Uiso 0.5 1 d . . P U 1
H84A H 0.1405 0.3533 -0.0972 0.096 Uiso 0.5 1 calc R . P U 1
H84B H 0.2023 0.3695 -0.1325 0.096 Uiso 0.5 1 calc R . P U 1
C63B C 0.4417(3) 0.4495(3) 0.0319(3) 0.013(2) Uiso 0.5 1 d . . P V 1
C62B C 0.4843(3) 0.4562(2) 0.0978(3) 0.020(3) Uiso 0.5 1 d G . P V 1
C66B C 0.5341(3) 0.4093(3) 0.1154(3) 0.028(3) Uiso 0.5 1 d G . P V 1
C65B C 0.5222(4) 0.3737(2) 0.0605(3) 0.028(3) Uiso 0.5 1 d G . P V 1
C64B C 0.4651(4) 0.3985(3) 0.0089(3) 0.031(3) Uiso 0.5 1 d G . P V 1
C68B C 0.3819(4) 0.4896(4) -0.0068(4) 0.052(4) Uiso 0.5 1 d G . P V 1
H68A H 0.3327 0.4707 -0.0183 0.078 Uiso 0.5 1 calc GR . P V 1
H68B H 0.3938 0.5007 -0.0462 0.078 Uiso 0.5 1 calc GR . P V 1
H68C H 0.3804 0.5233 0.0192 0.078 Uiso 0.5 1 calc GR . P V 1
C67B C 0.4779(6) 0.5046(3) 0.1414(4) 0.059(4) Uiso 0.5 1 d G . P V 1
H67A H 0.4534 0.5369 0.1150 0.089 Uiso 0.5 1 calc GR . P V 1
H67B H 0.5283 0.5157 0.1682 0.089 Uiso 0.5 1 calc GR . P V 1
H67C H 0.4477 0.4926 0.1693 0.089 Uiso 0.5 1 calc GR . P V 1
C71B C 0.5899(5) 0.3991(4) 0.1811(3) 0.063(5) Uiso 0.5 1 d G . P V 1
H71A H 0.6171 0.4343 0.1969 0.095 Uiso 0.5 1 calc GR . P V 1
H71B H 0.6258 0.3698 0.1776 0.095 Uiso 0.5 1 calc GR . P V 1
H71C H 0.5630 0.3867 0.2114 0.095 Uiso 0.5 1 calc GR . P V 1
C70B C 0.5632(6) 0.3190(3) 0.0574(5) 0.092(6) Uiso 0.5 1 d G . P V 1
H70A H 0.5455 0.2894 0.0813 0.138 Uiso 0.5 1 calc GR . P V 1
H70B H 0.6174 0.3246 0.0769 0.138 Uiso 0.5 1 calc GR . P V 1
H70C H 0.5531 0.3074 0.0122 0.138 Uiso 0.5 1 calc GR . P V 1
C69B C 0.4346(6) 0.3749(4) -0.0586(3) 0.102(7) Uiso 0.5 1 d G . P V 1
H69A H 0.4754 0.3565 -0.0712 0.153 Uiso 0.5 1 calc GR . P V 1
H69B H 0.4135 0.4057 -0.0889 0.153 Uiso 0.5 1 calc GR . P V 1
H69C H 0.3951 0.3470 -0.0597 0.153 Uiso 0.5 1 calc GR . P V 1
C61B C 0.0989(9) 0.5937(7) -0.0198(8) 0.037(4) Uiso 0.5 1 d . . P W 1
H61A H 0.1305 0.5607 -0.0207 0.055 Uiso 0.5 1 calc GR . P W 1
H61B H 0.0991 0.6194 -0.0553 0.055 Uiso 0.5 1 calc GR . P W 1
H61C H 0.0472 0.5813 -0.0247 0.055 Uiso 0.5 1 calc GR . P W 1
C85B C 0.2424(10) 0.3760(8) -0.0336(9) 0.056(5) Uiso 0.5 1 d . . P U 1
H85A H 0.2647 0.4119 -0.0429 0.067 Uiso 0.5 1 calc R . P U 1
H85B H 0.2123 0.3839 -0.0038 0.067 Uiso 0.5 1 calc R . P U 1
C83B C 0.2104(15) 0.3001(12) -0.0963(14) 0.103(8) Uiso 0.5 1 d . . P U 1
H83A H 0.2060 0.2888 -0.1413 0.123 Uiso 0.5 1 calc R . P U 1
H83B H 0.1751 0.2767 -0.0808 0.123 Uiso 0.5 1 calc R . P U 1
C72B C 0.4483(3) 0.2925(4) 0.1888(4) 0.023(5) Uiso 0.5 1 d . . P V 1
C73B C 0.4054(4) 0.2580(4) 0.1372(4) 0.010(4) Uiso 0.5 1 d G . P V 1
C74B C 0.3280(4) 0.2692(3) 0.1284(4) 0.016(3) Uiso 0.5 1 d G . P V 1
C75B C 0.3229(4) 0.3105(3) 0.1746(4) 0.039(5) Uiso 0.5 1 d G . P V 1
C76B C 0.3973(4) 0.3249(3) 0.2120(4) 0.027(4) Uiso 0.5 1 d G . P V 1
C77B C 0.5331(3) 0.2943(6) 0.2146(6) 0.20(2) Uiso 0.5 1 d G . P V 1
H77A H 0.5541 0.2588 0.2039 0.293 Uiso 0.5 1 calc GR . P V 1
H77B H 0.5482 0.2991 0.2616 0.293 Uiso 0.5 1 calc GR . P V 1
H77C H 0.5521 0.3261 0.1949 0.293 Uiso 0.5 1 calc GR . P V 1
C78B C 0.4367(6) 0.2169(5) 0.0984(6) 0.057(6) Uiso 0.5 1 d G . P V 1
H78A H 0.3953 0.2005 0.0638 0.086 Uiso 0.5 1 calc GR . P V 1
H78B H 0.4638 0.1865 0.1268 0.086 Uiso 0.5 1 calc GR . P V 1
H78C H 0.4714 0.2368 0.0795 0.086 Uiso 0.5 1 calc GR . P V 1
C79B C 0.2625(5) 0.2419(5) 0.0787(5) 0.080(6) Uiso 0.5 1 d G . P V 1
H79A H 0.2291 0.2714 0.0539 0.120 Uiso 0.5 1 calc GR . P V 1
H79B H 0.2344 0.2180 0.1005 0.120 Uiso 0.5 1 calc GR . P V 1
H79C H 0.2813 0.2186 0.0494 0.120 Uiso 0.5 1 calc GR . P V 1
C80B C 0.2511(4) 0.3348(5) 0.1827(6) 0.057(4) Uiso 0.5 1 d G . P V 1
H80A H 0.2597 0.3742 0.1972 0.086 Uiso 0.5 1 calc GR . P V 1
H80B H 0.2357 0.3126 0.2148 0.086 Uiso 0.5 1 calc GR . P V 1
H80C H 0.2114 0.3334 0.1412 0.086 Uiso 0.5 1 calc GR . P V 1
C81B C 0.4184(6) 0.3672(5) 0.2667(5) 0.049(4) Uiso 0.5 1 d G . P V 1
H81A H 0.4519 0.3960 0.2575 0.073 Uiso 0.5 1 calc GR . P V 1
H81B H 0.4444 0.3476 0.3071 0.073 Uiso 0.5 1 calc GR . P V 1
H81C H 0.3728 0.3854 0.2709 0.073 Uiso 0.5 1 calc GR . P V 1
C57B C 0.2756(7) 0.6064(6) 0.0512(7) 0.031(3) Uiso 0.5 1 d . . P X 1
H57A H 0.3142 0.5915 0.0891 0.047 Uiso 0.5 1 calc GR . P X 1
H57B H 0.2960 0.6388 0.0336 0.047 Uiso 0.5 1 calc GR . P X 1
H57C H 0.2607 0.5767 0.0182 0.047 Uiso 0.5 1 calc GR . P X 1
C58B C 0.2964(7) 0.6730(6) 0.1798(7) 0.027(3) Uiso 0.5 1 d . . P Y 1
H58A H 0.2855 0.6968 0.2131 0.041 Uiso 0.5 1 calc GR . P Y 1
H58B H 0.3293 0.6938 0.1597 0.041 Uiso 0.5 1 calc GR . P Y 1
H58C H 0.3216 0.6382 0.1996 0.041 Uiso 0.5 1 calc GR . P Y 1
C61A C 0.0746(11) 0.5921(10) -0.0162(10) 0.061(6) Uiso 0.5 1 d . . P W 2
H61D H 0.0825 0.5511 -0.0106 0.091 Uiso 0.5 1 calc GR . P W 2
H61E H 0.0851 0.6042 -0.0559 0.091 Uiso 0.5 1 calc GR . P W 2
H61F H 0.0222 0.6011 -0.0191 0.091 Uiso 0.5 1 calc GR . P W 2
C10B C 0.6186(9) 0.6426(8) 0.2417(9) 0.035(3) Uiso 0.5 1 d . U P I 2
H10D H 0.6688 0.6283 0.2439 0.053 Uiso 0.5 1 calc GR . P I 2
H10E H 0.5981 0.6639 0.2015 0.053 Uiso 0.5 1 calc GR . P I 2
H10F H 0.5853 0.6106 0.2427 0.053 Uiso 0.5 1 calc GR . P I 2
C85A C 0.2210(10) 0.3579(10) -0.0286(10) 0.038(5) Uiso 0.5 1 d . . P U 2
H85C H 0.1977 0.3508 0.0063 0.046 Uiso 0.5 1 calc R . P U 2
H85D H 0.2238 0.3995 -0.0332 0.046 Uiso 0.5 1 calc R . P U 2
C57A C 0.2521(10) 0.5950(8) 0.0308(9) 0.057(5) Uiso 0.5 1 d . . P X 2
H57D H 0.2861 0.5671 0.0579 0.086 Uiso 0.5 1 calc GR . P X 2
H57E H 0.2816 0.6231 0.0154 0.086 Uiso 0.5 1 calc GR . P X 2
H57F H 0.2172 0.5759 -0.0064 0.086 Uiso 0.5 1 calc GR . P X 2
C58A C 0.3056(11) 0.6632(10) 0.1589(11) 0.069(6) Uiso 0.5 1 d . . P Y 2
H58D H 0.3173 0.6582 0.2058 0.104 Uiso 0.5 1 calc GR . P Y 2
H58E H 0.3225 0.7007 0.1497 0.104 Uiso 0.5 1 calc GR . P Y 2
H58F H 0.3316 0.6340 0.1414 0.104 Uiso 0.5 1 calc GR . P Y 2
C27B C 0.8812(9) 0.3808(6) 0.2007(7) 0.032(4) Uiso 0.5 1 d . . P E 2
H27D H 0.9265 0.3572 0.2101 0.048 Uiso 0.5 1 calc GR . P E 2
H27E H 0.8676 0.3937 0.1557 0.048 Uiso 0.5 1 calc GR . P E 2
H27F H 0.8396 0.3586 0.2075 0.048 Uiso 0.5 1 calc GR . P E 2
C83A C 0.2448(9) 0.3046(7) -0.1118(7) 0.031(3) Uiso 0.5 1 d . . P U 2
H83C H 0.2224 0.2711 -0.1381 0.037 Uiso 0.5 1 calc R . P U 2
H83D H 0.2675 0.3304 -0.1369 0.037 Uiso 0.5 1 calc R . P U 2
C84A C 0.1797(12) 0.3400(12) -0.0772(12) 0.064(7) Uiso 0.5 1 d . . P U 2
H84C H 0.1525 0.3709 -0.1055 0.077 Uiso 0.5 1 calc R . P U 2
H84D H 0.1428 0.3131 -0.0687 0.077 Uiso 0.5 1 calc R . P U 2
C75A C 0.3380(3) 0.3151(3) 0.1907(3) 0.024(3) Uiso 0.5 1 d . . P Z 2
C76A C 0.4161(3) 0.3220(3) 0.2227(3) 0.041(4) Uiso 0.5 1 d G . P Z 2
C72A C 0.4562(3) 0.2836(3) 0.1947(3) 0.045(6) Uiso 0.5 1 d G . P Z 2
C73A C 0.4030(3) 0.2529(3) 0.1454(3) 0.047(7) Uiso 0.5 1 d G . P Z 2
C74A C 0.3299(3) 0.2724(3) 0.1429(3) 0.036(5) Uiso 0.5 1 d G . P Z 2
C80A C 0.2747(4) 0.3475(4) 0.2050(4) 0.036(3) Uiso 0.5 1 d G . P Z 2
H80D H 0.2593 0.3279 0.2389 0.055 Uiso 0.5 1 calc GR . P Z 2
H80E H 0.2319 0.3498 0.1657 0.055 Uiso 0.5 1 calc GR . P Z 2
H80F H 0.2920 0.3858 0.2197 0.055 Uiso 0.5 1 calc GR . P Z 2
C81A C 0.4504(4) 0.3630(4) 0.2770(4) 0.039(3) Uiso 0.5 1 d G . P Z 2
H81D H 0.4119 0.3900 0.2809 0.059 Uiso 0.5 1 calc GR . P Z 2
H81E H 0.4918 0.3836 0.2677 0.059 Uiso 0.5 1 calc GR . P Z 2
H81F H 0.4698 0.3420 0.3176 0.059 Uiso 0.5 1 calc GR . P Z 2
C0AA C 0.5407(3) 0.2765(4) 0.2140(4) 0.021(3) Uiso 0.5 1 d G . P Z 2
H0AA H 0.5650 0.3128 0.2293 0.031 Uiso 0.5 1 calc GR . P Z 2
H0AB H 0.5557 0.2638 0.1765 0.031 Uiso 0.5 1 calc GR . P Z 2
H0AC H 0.5563 0.2483 0.2486 0.031 Uiso 0.5 1 calc GR . P Z 2
C78A C 0.4209(5) 0.2076(4) 0.1031(4) 0.030(3) Uiso 0.5 1 d G . P Z 2
H78D H 0.4721 0.2132 0.1003 0.045 Uiso 0.5 1 calc GR . P Z 2
H78E H 0.3849 0.2098 0.0597 0.045 Uiso 0.5 1 calc GR . P Z 2
H78F H 0.4173 0.1702 0.1217 0.045 Uiso 0.5 1 calc GR . P Z 2
C79A C 0.2565(3) 0.2514(4) 0.0975(4) 0.031(3) Uiso 0.5 1 d G . P Z 2
H79D H 0.2233 0.2389 0.1226 0.046 Uiso 0.5 1 calc GR . P Z 2
H79E H 0.2664 0.2196 0.0721 0.046 Uiso 0.5 1 calc GR . P Z 2
H79F H 0.2321 0.2822 0.0683 0.046 Uiso 0.5 1 calc GR . P Z 2
C12A C 0.4644(4) 0.6092(3) 0.4113(3) 0.034(7) Uiso 0.5 1 d . . P A 2
C13A C 0.5038(4) 0.6154(3) 0.4780(3) 0.038(7) Uiso 0.5 1 d G . P A 2
C14A C 0.5563(4) 0.5702(3) 0.4961(3) 0.039(8) Uiso 0.5 1 d G . P A 2
C15A C 0.5493(4) 0.5361(3) 0.4407(3) 0.037(8) Uiso 0.5 1 d G . P A 2
C11A C 0.4925(4) 0.5601(3) 0.3883(3) 0.029(6) Uiso 0.5 1 d G . P A 2
C17A C 0.4033(5) 0.6479(4) 0.3718(4) 0.042(4) Uiso 0.5 1 d G . P A 2
H17D H 0.3619 0.6494 0.3912 0.063 Uiso 0.5 1 calc GR . P A 2
H17E H 0.3844 0.6334 0.3275 0.063 Uiso 0.5 1 calc GR . P A 2
H17F H 0.4238 0.6860 0.3711 0.063 Uiso 0.5 1 calc GR . P A 2
C18A C 0.4921(6) 0.6620(4) 0.5218(4) 0.034(4) Uiso 0.5 1 d G . P A 2
H18D H 0.4936 0.6988 0.5014 0.051 Uiso 0.5 1 calc GR . P A 2
H18E H 0.5320 0.6602 0.5632 0.051 Uiso 0.5 1 calc GR . P A 2
H18F H 0.4430 0.6570 0.5293 0.051 Uiso 0.5 1 calc GR . P A 2
C19A C 0.6101(6) 0.5603(4) 0.5627(3) 0.037(5) Uiso 0.5 1 d G . P A 2
H19D H 0.6438 0.5930 0.5755 0.055 Uiso 0.5 1 calc GR . P A 2
H19E H 0.6400 0.5262 0.5622 0.055 Uiso 0.5 1 calc GR . P A 2
H19F H 0.5815 0.5552 0.5938 0.055 Uiso 0.5 1 calc GR . P A 2
C20A C 0.5943(5) 0.4834(3) 0.4380(5) 0.025(3) Uiso 0.5 1 d G . P A 2
H20D H 0.6441 0.4862 0.4701 0.037 Uiso 0.5 1 calc GR . P A 2
H20E H 0.6003 0.4796 0.3947 0.037 Uiso 0.5 1 calc GR . P A 2
H20F H 0.5679 0.4501 0.4474 0.037 Uiso 0.5 1 calc GR . P A 2
C16A C 0.4665(6) 0.5375(4) 0.3200(3) 0.034(4) Uiso 0.5 1 d G . P A 2
H16D H 0.4456 0.4994 0.3201 0.051 Uiso 0.5 1 calc GR . P A 2
H16E H 0.5093 0.5359 0.3024 0.051 Uiso 0.5 1 calc GR . P A 2
H16F H 0.4276 0.5626 0.2931 0.051 Uiso 0.5 1 calc GR . P A 2
C59B C 0.1327(7) 0.7183(5) 0.1817(6) 0.024(3) Uiso 0.5 1 d . . P S 2
H59D H 0.0787 0.7152 0.1768 0.037 Uiso 0.5 1 calc GR . P S 2
H59E H 0.1443 0.7571 0.1715 0.037 Uiso 0.5 1 calc GR . P S 2
H59F H 0.1616 0.7092 0.2263 0.037 Uiso 0.5 1 calc GR . P S 2
C6B C 0.7642(10) 0.6927(10) 0.3491(10) 0.024(5) Uiso 0.5 1 d . . P G 2
H6BA H 0.7771 0.6538 0.3642 0.036 Uiso 0.5 1 calc GR . P G 2
H6BB H 0.7975 0.7192 0.3792 0.036 Uiso 0.5 1 calc GR . P G 2
H6BC H 0.7705 0.6972 0.3060 0.036 Uiso 0.5 1 calc GR . P G 2
C42B C 0.7482(9) 0.6785(8) 0.6217(8) 0.036(4) Uiso 0.5 1 d . . P F 2
H42C H 0.7373 0.6418 0.6392 0.044 Uiso 0.5 1 calc R . P F 2
H42D H 0.7567 0.7080 0.6556 0.044 Uiso 0.5 1 calc R . P F 2
C7A C 0.6868(13) 0.7830(13) 0.4388(14) 0.078(9) Uiso 0.5 1 d . . P N 2
H7AA H 0.6620 0.7783 0.4726 0.118 Uiso 0.5 1 calc GR . P N 2
H7AB H 0.6802 0.8220 0.4228 0.118 Uiso 0.5 1 calc GR . P N 2
H7AC H 0.7406 0.7747 0.4567 0.118 Uiso 0.5 1 calc GR . P N 2
C9A C 0.4806(6) 0.6879(6) 0.2515(6) 0.029(3) Uiso 0.5 1 d . . P P 2
H9AA H 0.4808 0.6479 0.2395 0.043 Uiso 0.5 1 calc GR . P P 2
H9AB H 0.4763 0.7116 0.2134 0.043 Uiso 0.5 1 calc GR . P P 2
H9AC H 0.4378 0.6952 0.2680 0.043 Uiso 0.5 1 calc GR . P P 2
C63A C 0.4390(4) 0.4311(4) 0.0138(4) 0.036(4) Uiso 0.5 1 d . . P V 2
C62A C 0.4634(5) 0.4572(3) 0.0756(4) 0.039(4) Uiso 0.5 1 d G . P V 2
C66A C 0.5215(4) 0.4232(3) 0.1161(3) 0.045(4) Uiso 0.5 1 d G . P V 2
C65A C 0.5330(4) 0.3762(3) 0.0793(3) 0.035(4) Uiso 0.5 1 d G . P V 2
C64A C 0.4820(4) 0.3810(3) 0.0161(3) 0.024(3) Uiso 0.5 1 d G . P V 2
C68A C 0.3780(6) 0.4528(5) -0.0442(5) 0.106(8) Uiso 0.5 1 d G . P V 2
H68D H 0.3862 0.4380 -0.0838 0.159 Uiso 0.5 1 calc GR . P V 2
H68E H 0.3794 0.4943 -0.0448 0.159 Uiso 0.5 1 calc GR . P V 2
H68F H 0.3287 0.4402 -0.0416 0.159 Uiso 0.5 1 calc GR . P V 2
C67A C 0.4329(8) 0.5115(4) 0.0949(6) 0.191(16) Uiso 0.5 1 d G . P V 2
H67D H 0.3857 0.5036 0.1047 0.287 Uiso 0.5 1 calc GR . P V 2
H67E H 0.4235 0.5387 0.0592 0.287 Uiso 0.5 1 calc GR . P V 2
H67F H 0.4697 0.5274 0.1332 0.287 Uiso 0.5 1 calc GR . P V 2
C71A C 0.5637(7) 0.4351(5) 0.1860(4) 0.083(6) Uiso 0.5 1 d G . P V 2
H71D H 0.6127 0.4520 0.1887 0.124 Uiso 0.5 1 calc GR . P V 2
H71E H 0.5712 0.3996 0.2105 0.124 Uiso 0.5 1 calc GR . P V 2
H71F H 0.5345 0.4615 0.2040 0.124 Uiso 0.5 1 calc GR . P V 2
C70A C 0.5896(6) 0.3292(4) 0.1032(5) 0.067(5) Uiso 0.5 1 d G . P V 2
H70D H 0.6256 0.3403 0.1445 0.101 Uiso 0.5 1 calc GR . P V 2
H70E H 0.6165 0.3221 0.0714 0.101 Uiso 0.5 1 calc GR . P V 2
H70F H 0.5633 0.2946 0.1094 0.101 Uiso 0.5 1 calc GR . P V 2
C69A C 0.4748(7) 0.3401(5) -0.0390(4) 0.093(7) Uiso 0.5 1 d G . P V 2
H69D H 0.4215 0.3357 -0.0634 0.139 Uiso 0.5 1 calc GR . P V 2
H69E H 0.4956 0.3033 -0.0217 0.139 Uiso 0.5 1 calc GR . P V 2
H69F H 0.5025 0.3548 -0.0676 0.139 Uiso 0.5 1 calc GR . P V 2
C8A C 0.5106(8) 0.7723(7) 0.3749(7) 0.031(4) Uiso 0.5 1 d . . P O 2
H8AA H 0.4615 0.7559 0.3521 0.046 Uiso 0.5 1 calc GR . P O 2
H8AB H 0.5122 0.8119 0.3617 0.046 Uiso 0.5 1 calc GR . P O 2
H8AC H 0.5184 0.7706 0.4217 0.046 Uiso 0.5 1 calc GR . P O 2
C29A C 0.9989(8) 0.5340(7) 0.3677(7) 0.033(4) Uiso 0.5 1 d . . P M 2
H29D H 0.9736 0.5546 0.3946 0.050 Uiso 0.5 1 calc GR . P M 2
H29E H 1.0286 0.5605 0.3504 0.050 Uiso 0.5 1 calc GR . P M 2
H29F H 1.0322 0.5051 0.3938 0.050 Uiso 0.5 1 calc GR . P M 2
C43B C 0.8176(8) 0.6739(8) 0.5917(8) 0.027(4) Uiso 0.5 1 d . . P F 2
H43C H 0.8373 0.7119 0.5859 0.032 Uiso 0.5 1 calc R . P F 2
H43D H 0.8591 0.6509 0.6198 0.032 Uiso 0.5 1 calc R . P F 2
C30B C 0.8219(10) 0.5748(8) 0.2501(10) 0.056(5) Uiso 0.5 1 d . . P J 2
H30D H 0.7750 0.5665 0.2161 0.084 Uiso 0.5 1 calc GR . P J 2
H30E H 0.8502 0.6039 0.2348 0.084 Uiso 0.5 1 calc GR . P J 2
H30F H 0.8101 0.5886 0.2887 0.084 Uiso 0.5 1 calc GR . P J 2
C26B C 0.7753(9) 0.4646(8) 0.1651(9) 0.044(5) Uiso 0.5 1 d . . P K 2
H26D H 0.7682 0.4237 0.1580 0.066 Uiso 0.5 1 calc GR . P K 2
H26E H 0.7852 0.4820 0.1274 0.066 Uiso 0.5 1 calc GR . P K 2
H26F H 0.7298 0.4812 0.1716 0.066 Uiso 0.5 1 calc GR . P K 2
C60B C 0.0082(8) 0.6629(7) 0.0570(8) 0.033(4) Uiso 0.5 1 d . . P T 2
H60D H -0.0169 0.6260 0.0468 0.049 Uiso 0.5 1 calc GR . P T 2
H60E H -0.0043 0.6864 0.0179 0.049 Uiso 0.5 1 calc GR . P T 2
H60F H -0.0090 0.6818 0.0903 0.049 Uiso 0.5 1 calc GR . P T 2
C28B C 1.0251(8) 0.4122(7) 0.3267(8) 0.031(4) Uiso 0.5 1 d . . P H 2
H28D H 1.0319 0.4067 0.3730 0.047 Uiso 0.5 1 calc GR . P H 2
H28E H 1.0703 0.4298 0.3208 0.047 Uiso 0.5 1 calc GR . P H 2
H28F H 1.0167 0.3754 0.3047 0.047 Uiso 0.5 1 calc GR . P H 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 87.5(2) . .
O1 Sm1 C3 130.5(3) . .
O1 Sm1 C2 108.4(2) . .
O1 Sm1 C45 81.5(3) . .
O1 Sm1 C5 82.9(2) . .
O1 Sm1 C4 112.2(3) . .
O1 Sm1 C11B 93.4(4) . .
O1 Sm1 C15B 80.0(4) . .
O1 Sm1 C12B 123.9(4) . .
O1 Sm1 C13B 130.8(4) . .
O1 Sm1 C14B 102.1(4) . .
O2 Sm1 C3 99.9(2) . .
O2 Sm1 C2 78.5(2) . .
O2 Sm1 C45 89.9(2) . .
O2 Sm1 C5 119.5(2) . .
O2 Sm1 C4 127.2(2) . .
O2 Sm1 C11B 129.1(3) . .
O2 Sm1 C15B 99.3(4) . .
O2 Sm1 C12B 122.1(4) . .
O2 Sm1 C13B 91.7(4) . .
O2 Sm1 C14B 78.3(3) . .
C3 Sm1 C2 30.1(2) . .
C3 Sm1 C45 49.9(2) . .
C3 Sm1 C5 50.8(2) . .
C3 Sm1 C4 30.3(2) . .
C2 Sm1 C5 49.5(2) . .
C45 Sm1 C2 29.8(2) . .
C45 Sm1 C5 29.6(2) . .
C4 Sm1 C2 49.1(2) . .
C4 Sm1 C45 49.15(19) . .
C4 Sm1 C5 30.7(2) . .
C11B Sm1 C3 116.8(4) . .
C11B Sm1 C2 146.3(3) . .
C11B Sm1 C45 140.5(3) . .
C11B Sm1 C5 111.0(3) . .
C11B Sm1 C4 99.3(3) . .
C11B Sm1 C15B 32.0(4) . .
C11B Sm1 C12B 30.5(4) . .
C11B Sm1 C13B 51.3(4) . .
C11B Sm1 C14B 51.8(4) . .
C15B Sm1 C3 144.4(4) . .
C15B Sm1 C2 171.1(3) . .
C15B Sm1 C45 159.0(3) . .
C15B Sm1 C5 136.6(4) . .
C15B Sm1 C4 131.3(4) . .
C15B Sm1 C14B 31.3(5) . .
C12B Sm1 C3 93.2(3) . .
C12B Sm1 C2 122.7(3) . .
C12B Sm1 C45 136.8(3) . .
C12B Sm1 C5 112.3(3) . .
C12B Sm1 C4 87.7(3) . .
C12B Sm1 C15B 51.2(4) . .
C12B Sm1 C13B 30.5(4) . .
C12B Sm1 C14B 50.5(4) . .
C13B Sm1 C3 98.1(4) . .
C13B Sm1 C2 119.7(3) . .
C13B Sm1 C45 147.7(4) . .
C13B Sm1 C5 136.9(4) . .
C13B Sm1 C4 107.1(4) . .
C13B Sm1 C15B 51.6(4) . .
C13B Sm1 C14B 30.8(4) . .
C14B Sm1 C3 127.4(4) . .
C14B Sm1 C2 140.5(4) . .
C14B Sm1 C45 167.4(4) . .
C14B Sm1 C5 162.0(3) . .
C14B Sm1 C4 136.7(3) . .
S2 Sm2 S1 64.86(8) . .
C22 Sm2 S2 116.37(18) . .
C22 Sm2 S1 131.8(2) . .
C22 Sm2 C35 124.8(3) . .
C22 Sm2 C21 30.6(3) . .
C22 Sm2 C25 49.7(3) . .
C22 Sm2 C34 95.6(3) . .
C22 Sm2 C31 138.3(3) . .
C22 Sm2 C24 50.1(3) . .
C22 Sm2 C23 31.1(2) . .
C22 Sm2 C33 88.6(3) . .
C35 Sm2 S2 83.03(19) . .
C35 Sm2 S1 103.4(2) . .
C21 Sm2 S2 87.4(2) . .
C21 Sm2 S1 112.0(3) . .
C21 Sm2 C35 134.9(3) . .
C21 Sm2 C25 29.5(3) . .
C21 Sm2 C34 113.1(3) . .
C21 Sm2 C31 162.5(3) . .
C21 Sm2 C24 49.5(2) . .
C21 Sm2 C33 116.5(3) . .
C25 Sm2 S2 84.83(17) . .
C25 Sm2 S1 84.5(2) . .
C25 Sm2 C35 160.9(2) . .
C25 Sm2 C34 142.3(3) . .
C25 Sm2 C31 167.9(3) . .
C25 Sm2 C33 136.9(3) . .
C34 Sm2 S2 102.48(17) . .
C34 Sm2 S1 132.26(19) . .
C34 Sm2 C35 29.8(2) . .
C34 Sm2 C31 49.4(3) . .
C34 Sm2 C33 29.8(2) . .
C31 Sm2 S2 95.7(2) . .
C31 Sm2 S1 84.8(2) . .
C31 Sm2 C35 29.7(2) . .
C24 Sm2 S2 111.1(2) . .
C24 Sm2 S1 83.2(2) . .
C24 Sm2 C35 165.9(3) . .
C24 Sm2 C25 30.1(2) . .
C24 Sm2 C34 139.9(3) . .
C24 Sm2 C31 142.2(2) . .
C24 Sm2 C33 117.1(3) . .
C23 Sm2 S2 133.63(19) . .
C23 Sm2 S1 109.9(2) . .
C23 Sm2 C35 138.4(3) . .
C23 Sm2 C21 50.1(2) . .
C23 Sm2 C25 49.3(2) . .
C23 Sm2 C34 110.4(3) . .
C23 Sm2 C31 130.5(3) . .
C23 Sm2 C24 29.5(3) . .
C23 Sm2 C33 89.9(3) . .
C32 Sm2 S2 126.0(2) . .
C32 Sm2 S1 98.7(2) . .
C32 Sm2 C22 112.1(3) . .
C32 Sm2 C35 49.5(2) . .
C32 Sm2 C21 142.6(3) . .
C32 Sm2 C25 147.5(2) . .
C32 Sm2 C34 49.7(2) . .
C32 Sm2 C31 30.3(3) . .
C32 Sm2 C24 117.7(3) . .
C32 Sm2 C23 100.3(3) . .
C32 Sm2 C33 30.3(3) . .
C33 Sm2 S2 130.8(2) . .
C33 Sm2 S1 128.9(2) . .
C33 Sm2 C35 49.1(3) . .
C33 Sm2 C31 49.6(3) . .
C1 S2 Sm2 88.0(3) . .
C1 S1 Sm2 87.3(4) . .
C1 O1 Sm1 171.0(6) . .
C44 O2 Sm1 119.4(6) . .
C41 O2 Sm1 130.0(5) . .
C41 O2 C44 110.5(7) . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
C21 C22 Sm2 75.5(5) . .
C21 C22 C23 106.1(7) . .
C21 C22 C27A 133.6(9) . .
C21 C22 C27B 115.9(9) . .
C23 C22 Sm2 75.0(5) . .
C23 C22 C27A 118.9(9) . .
C23 C22 C27B 137.3(9) . .
C27A C22 Sm2 124.8(8) . .
C27B C22 Sm2 121.8(8) . .
C40 C35 Sm2 121.6(5) . .
C34 C35 Sm2 73.5(5) . .
C34 C35 C40 127.1(7) . .
C31 C35 Sm2 73.6(5) . .
C31 C35 C40 125.1(9) . .
C31 C35 C34 107.7(7) . .
O2 C44 H44A 111.0 . .
O2 C44 H44B 111.0 . .
O2 C44 H44C 111.7 . .
O2 C44 H44D 111.7 . .
O2 C44 C43A 104.0(11) . .
O2 C44 C43B 100.6(10) . .
H44A C44 H44B 109.0 . .
H44C C44 H44D 109.4 . .
C43A C44 H44A 111.0 . .
C43A C44 H44B 111.0 . .
C43B C44 H44C 111.7 . .
C43B C44 H44D 111.7 . .
C2 C3 Sm1 75.8(4) . .
C2 C3 C4 106.2(7) . .
C2 C3 C8B 114.5(10) . .
C2 C3 C8A 132.3(9) . .
C4 C3 Sm1 75.2(4) . .
C4 C3 C8B 138.8(10) . .
C4 C3 C8A 121.1(9) . .
C8B C3 Sm1 120.4(8) . .
C8A C3 Sm1 120.3(7) . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
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 . .
C22 C21 Sm2 73.9(5) . .
C22 C21 C26A 132.5(12) . .
C22 C21 C26B 115.6(11) . .
C25 C21 Sm2 75.5(5) . .
C25 C21 C22 108.3(7) . .
C25 C21 C26A 118.6(12) . .
C25 C21 C26B 136.0(11) . .
C26A C21 Sm2 122.8(10) . .
C26B C21 Sm2 119.3(9) . .
C21 C25 Sm2 75.0(6) . .
C21 C25 C24 109.0(8) . .
C21 C25 C30A 132.8(9) . .
C21 C25 C30B 114.7(10) . .
C24 C25 Sm2 74.8(5) . .
C24 C25 C30A 118.1(10) . .
C24 C25 C30B 136.0(11) . .
C30A C25 Sm2 119.2(7) . .
C30B C25 Sm2 120.8(8) . .
C35 C34 Sm2 76.7(5) . .
C35 C34 C39 125.7(7) . .
C33 C34 Sm2 75.1(5) . .
C33 C34 C35 108.6(7) . .
C33 C34 C39 125.6(8) . .
C39 C34 Sm2 118.2(5) . .
C3 C2 Sm1 74.1(4) . .
C3 C2 C7B 130.3(9) . .
C3 C2 C7A 118.0(11) . .
C45 C2 Sm1 74.7(3) . .
C45 C2 C3 108.8(6) . .
C45 C2 C7B 120.5(8) . .
C45 C2 C7A 133.2(11) . .
C7B C2 Sm1 123.1(7) . .
C7A C2 Sm1 119.0(12) . .
O2 C41 H41C 109.9 . .
O2 C41 H41D 109.9 . .
O2 C41 H41A 111.6 . .
O2 C41 H41B 111.6 . .
O2 C41 C42A 101.0(8) . .
H41C C41 H41D 108.3 . .
H41A C41 H41B 109.4 . .
C42A C41 H41A 111.6 . .
C42A C41 H41B 111.6 . .
C42B C41 O2 109.1(10) . .
C42B C41 H41C 109.9 . .
C42B C41 H41D 109.9 . .
C2 C45 Sm1 75.5(4) . .
C2 C45 C6A 121.1(11) . .
C2 C45 C6B 130.8(10) . .
C5 C45 Sm1 75.6(4) . .
C5 C45 C2 109.8(6) . .
C5 C45 C6A 128.8(12) . .
C5 C45 C6B 119.2(10) . .
C6A C45 Sm1 120.3(12) . .
C6B C45 Sm1 118.8(9) . .
C35 C31 Sm2 76.7(5) . .
C35 C31 C36 125.0(8) . .
C35 C31 C32 107.7(8) . .
C36 C31 Sm2 117.9(6) . .
C32 C31 Sm2 72.7(5) . .
C32 C31 C36 127.3(8) . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C25 C24 Sm2 75.1(5) . .
C25 C24 C29B 117.1(10) . .
C25 C24 C29A 136.6(10) . .
C23 C24 Sm2 74.9(5) . .
C23 C24 C25 108.3(7) . .
C23 C24 C29B 134.5(9) . .
C23 C24 C29A 115.1(9) . .
C29B C24 Sm2 118.4(7) . .
C29A C24 Sm2 116.9(7) . .
C45 C5 Sm1 74.8(4) . .
C45 C5 C4 105.8(6) . .
C45 C5 C10A 122.8(9) . .
C45 C5 C10B 136.4(9) . .
C4 C5 Sm1 74.1(4) . .
C4 C5 C10A 131.1(9) . .
C4 C5 C10B 117.6(8) . .
C10A C5 Sm1 121.5(8) . .
C10B C5 Sm1 119.9(8) . .
C22 C23 Sm2 73.9(5) . .
C22 C23 C28A 134.5(11) . .
C22 C23 C28B 118.8(10) . .
C24 C23 Sm2 75.6(5) . .
C24 C23 C22 108.3(6) . .
C24 C23 C28A 116.9(10) . .
C24 C23 C28B 133.0(10) . .
C28A C23 Sm2 121.4(9) . .
C28B C23 Sm2 117.8(8) . .
C3 C4 Sm1 74.5(4) . .
C3 C4 C5 109.3(6) . .
C3 C4 C9B 110.2(9) . .
C3 C4 C9A 132.5(9) . .
C5 C4 Sm1 75.2(4) . .
C5 C4 C9B 138.2(9) . .
C5 C4 C9A 117.8(9) . .
C9B C4 Sm1 128.8(6) . .
C9A C4 Sm1 122.5(6) . .
C37 C32 Sm2 114.8(6) . .
C31 C32 Sm2 77.0(5) . .
C31 C32 C37 126.1(8) . .
C33 C32 Sm2 76.9(5) . .
C33 C32 C37 125.6(8) . .
C33 C32 C31 108.3(7) . .
C38 C33 Sm2 125.7(6) . .
C34 C33 Sm2 75.1(5) . .
C34 C33 C38 125.7(8) . .
C34 C33 C32 107.6(8) . .
C32 C33 Sm2 72.8(5) . .
C32 C33 C38 125.9(7) . .
S1 C1 S2 119.8(7) . .
O1 C1 S2 119.4(7) . .
O1 C1 S1 120.8(8) . .
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 . .
C22 C27A H27A 109.5 . .
C22 C27A H27B 109.5 . .
C22 C27A H27C 109.5 . .
H27A C27A H27B 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C44 C43A H43A 112.6 . .
C44 C43A H43B 112.6 . .
C44 C43A C42A 95.7(12) . .
H43A C43A H43B 110.1 . .
C42A C43A H43A 112.6 . .
C42A C43A H43B 112.6 . .
C45 C6A H6AA 109.5 . .
C45 C6A H6AB 109.5 . .
C45 C6A H6AC 109.5 . .
H6AA C6A H6AB 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C23 C28A H28A 109.5 . .
C23 C28A H28B 109.5 . .
C23 C28A H28C 109.5 . .
H28A C28A H28B 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C5 C10A H10A 109.5 . .
C5 C10A H10B 109.5 . .
C5 C10A H10C 109.5 . .
H10A C10A H10B 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C25 C30A H30A 109.5 . .
C25 C30A H30B 109.5 . .
C25 C30A H30C 109.5 . .
H30A C30A H30B 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C41 C42A H42A 111.7 . .
C41 C42A H42B 111.7 . .
C43A C42A C41 100.4(11) . .
C43A C42A H42A 111.7 . .
C43A C42A H42B 111.7 . .
H42A C42A H42B 109.5 . .
C21 C26A H26A 109.5 . .
C21 C26A H26B 109.5 . .
C21 C26A H26C 109.5 . .
H26A C26A H26B 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
H19A C19B H19B 109.5 . .
H19A C19B H19C 109.5 . .
H19B C19B H19C 109.5 . .
C14B C19B H19A 109.5 . .
C14B C19B H19B 109.5 . .
C14B C19B H19C 109.5 . .
C24 C29B H29A 109.5 . .
C24 C29B H29B 109.5 . .
C24 C29B H29C 109.5 . .
H29A C29B H29B 109.5 . .
H29A C29B H29C 109.5 . .
H29B C29B H29C 109.5 . .
C16B C11B Sm1 121.0(11) . .
C15B C11B Sm1 77.8(9) . .
C15B C11B C16B 119.9(13) . .
C12B C11B Sm1 77.2(8) . .
C12B C11B C16B 130.2(13) . .
C12B C11B C15B 108.8(10) . .
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 . .
C2 C7B H7BA 109.5 . .
C2 C7B H7BB 109.5 . .
C2 C7B H7BC 109.5 . .
H7BA C7B H7BB 109.5 . .
H7BA C7B H7BC 109.5 . .
H7BB C7B H7BC 109.5 . .
C11B C15B Sm1 70.2(8) . .
C11B C15B C20B 132.6(14) . .
C11B C15B C14B 105.2(10) . .
C20B C15B Sm1 123.2(10) . .
C14B C15B Sm1 75.1(9) . .
C14B C15B C20B 122.1(14) . .
H18A C18B H18B 109.5 . .
H18A C18B H18C 109.5 . .
H18B C18B H18C 109.5 . .
C13B C18B H18A 109.5 . .
C13B C18B H18B 109.5 . .
C13B C18B H18C 109.5 . .
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 . .
H17A C17B H17B 109.5 . .
H17A C17B H17C 109.5 . .
H17B C17B H17C 109.5 . .
C12B C17B H17A 109.5 . .
C12B C17B H17B 109.5 . .
C12B C17B H17C 109.5 . .
C3 C8B H8BA 109.5 . .
C3 C8B H8BB 109.5 . .
C3 C8B H8BC 109.5 . .
H8BA C8B H8BB 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
C11B C12B Sm1 72.3(9) . .
C11B C12B C17B 122.3(12) . .
C11B C12B C13B 110.0(9) . .
C17B C12B Sm1 135.3(9) . .
C13B C12B Sm1 75.6(8) . .
C13B C12B C17B 124.4(14) . .
C4 C9B H9BA 109.5 . .
C4 C9B H9BB 109.5 . .
C4 C9B H9BC 109.5 . .
H9BA C9B H9BB 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C18B C13B Sm1 129.7(10) . .
C12B C13B Sm1 73.9(9) . .
C12B C13B C18B 124.4(13) . .
C12B C13B C14B 108.1(11) . .
C14B C13B Sm1 76.1(8) . .
C14B C13B C18B 125.2(15) . .
C19B C14B Sm1 126.7(9) . .
C15B C14B Sm1 73.6(8) . .
C15B C14B C19B 121.8(16) . .
C13B C14B Sm1 73.1(9) . .
C13B C14B C19B 129.8(16) . .
C13B C14B C15B 107.7(10) . .
O3 Sm4 O4 87.7(2) . .
O3 Sm4 C63B 83.6(2) . .
O3 Sm4 C64B 111.1(2) . .
O3 Sm4 C72B 120.7(3) . .
O3 Sm4 C73B 128.7(3) . .
O3 Sm4 C74B 100.7(2) . .
O3 Sm4 C75B 78.9(2) . .
O3 Sm4 C76B 89.7(2) . .
O3 Sm4 C63A 91.6(3) . .
O3 Sm4 C62A 80.9(2) . .
O3 Sm4 C66A 103.8(2) . .
O4 Sm4 C63B 90.6(2) . .
O4 Sm4 C64B 80.2(2) . .
O4 Sm4 C72B 122.0(2) . .
O4 Sm4 C73B 91.1(2) . .
O4 Sm4 C74B 76.7(2) . .
O4 Sm4 C75B 96.2(2) . .
O4 Sm4 C76B 125.2(2) . .
O4 Sm4 C63A 81.7(2) . .
O4 Sm4 C62A 109.9(3) . .
O4 Sm4 C66A 130.3(2) . .
C63B Sm4 C64B 30.03(7) . .
C63B Sm4 C75B 160.9(2) . .
C64B Sm4 C75B 169.0(2) . .
C72B Sm4 C63B 137.52(19) . .
C72B Sm4 C64B 122.9(2) . .
C72B Sm4 C73B 31.09(11) . .
C72B Sm4 C74B 50.65(14) . .
C72B Sm4 C75B 50.58(14) . .
C72B Sm4 C76B 31.02(10) . .
C73B Sm4 C63B 147.7(2) . .
C73B Sm4 C64B 119.2(2) . .
C73B Sm4 C74B 30.43(10) . .
C73B Sm4 C75B 50.23(13) . .
C73B Sm4 C76B 50.92(15) . .
C74B Sm4 C63B 166.3(2) . .
C74B Sm4 C64B 139.5(2) . .
C74B Sm4 C75B 30.04(9) . .
C76B Sm4 C63B 143.35(19) . .
C76B Sm4 C64B 148.8(2) . .
C76B Sm4 C74B 50.21(13) . .
C76B Sm4 C75B 30.35(9) . .
C63A Sm4 C66A 50.31(13) . .
C62A Sm4 C63A 30.75(10) . .
C62A Sm4 C66A 30.63(9) . .
S3 Sm3 S4 64.59(8) . .
C48 Sm3 S3 95.89(19) . .
C48 Sm3 S4 85.25(18) . .
C48 Sm3 C59 138.0(3) . .
C48 Sm3 C60 129.6(2) . .
C48 Sm3 C47 30.6(2) . .
C57 Sm3 S3 86.1(2) . .
C57 Sm3 S4 84.6(3) . .
C57 Sm3 C48 167.6(3) . .
C57 Sm3 C59 49.1(3) . .
C57 Sm3 C50 136.1(3) . .
C57 Sm3 C58 30.3(3) . .
C57 Sm3 C60 49.2(3) . .
C57 Sm3 C47 160.6(3) . .
C57 Sm3 C61 29.6(2) . .
C59 Sm3 S3 116.6(2) . .
C59 Sm3 S4 131.5(2) . .
C59 Sm3 C47 125.7(3) . .
C51 Sm3 S3 99.47(19) . .
C51 Sm3 S4 131.7(2) . .
C51 Sm3 C48 49.6(3) . .
C51 Sm3 C57 142.2(3) . .
C51 Sm3 C59 96.8(3) . .
C51 Sm3 C50 30.5(2) . .
C51 Sm3 C58 112.0(3) . .
C51 Sm3 C60 111.2(3) . .
C51 Sm3 C47 29.4(3) . .
C51 Sm3 C61 140.6(3) . .
C51 Sm3 C49 49.8(2) . .
C50 Sm3 S3 129.01(16) . .
C50 Sm3 S4 130.93(17) . .
C50 Sm3 C48 49.9(2) . .
C50 Sm3 C59 88.2(3) . .
C50 Sm3 C58 114.4(3) . .
C50 Sm3 C60 89.5(2) . .
C50 Sm3 C47 49.8(3) . .
C50 Sm3 C61 117.0(3) . .
C58 Sm3 S3 88.4(2) . .
C58 Sm3 S4 112.7(3) . .
C58 Sm3 C48 161.5(3) . .
C58 Sm3 C59 29.6(3) . .
C58 Sm3 C60 49.6(2) . .
C58 Sm3 C47 134.0(3) . .
C58 Sm3 C61 49.4(2) . .
C60 Sm3 S3 134.48(19) . .
C60 Sm3 S4 111.2(2) . .
C60 Sm3 C59 30.1(2) . .
C60 Sm3 C47 138.7(3) . .
C47 Sm3 S3 81.1(2) . .
C47 Sm3 S4 102.8(2) . .
C61 Sm3 S3 112.3(2) . .
C61 Sm3 S4 84.4(2) . .
C61 Sm3 C48 141.8(2) . .
C61 Sm3 C59 48.8(3) . .
C61 Sm3 C60 29.4(2) . .
C61 Sm3 C47 166.6(3) . .
C49 Sm3 S3 125.2(2) . .
C49 Sm3 S4 100.5(2) . .
C49 Sm3 C48 29.5(2) . .
C49 Sm3 C57 147.6(3) . .
C49 Sm3 C59 111.8(3) . .
C49 Sm3 C50 30.6(2) . .
C49 Sm3 C58 141.1(3) . .
C49 Sm3 C60 100.3(3) . .
C49 Sm3 C47 49.5(2) . .
C49 Sm3 C61 118.4(3) . .
C46 S3 Sm3 87.5(4) . .
C46 S4 Sm3 86.4(4) . .
C46 O3 Sm4 170.5(7) . .
C82 O4 Sm4 134.4(5) . .
C82 O4 C85A 101.0(9) . .
C85B O4 Sm4 115.2(9) . .
C85B O4 C82 109.7(9) . .
C85A O4 Sm4 123.3(9) . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C47 C52 H52A 109.5 . .
C47 C52 H52B 109.5 . .
C47 C52 H52C 109.5 . .
O4 C82 H82A 112.1 . .
O4 C82 H82B 112.1 . .
O4 C82 H82C 109.8 . .
O4 C82 H82D 109.8 . .
O4 C82 C83B 98.4(12) . .
H82A C82 H82B 109.7 . .
H82C C82 H82D 108.2 . .
C83B C82 H82A 112.1 . .
C83B C82 H82B 112.1 . .
C83A C82 O4 109.4(9) . .
C83A C82 H82C 109.8 . .
C83A C82 H82D 109.8 . .
C47 C48 Sm3 75.7(5) . .
C47 C48 C53 125.0(8) . .
C49 C48 Sm3 74.1(5) . .
C49 C48 C47 107.8(7) . .
C49 C48 C53 127.1(8) . .
C53 C48 Sm3 118.7(5) . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C49 C54 H54A 109.5 . .
C49 C54 H54B 109.5 . .
C49 C54 H54C 109.5 . .
C58 C57 Sm3 75.8(6) . .
C58 C57 C57B 115.1(9) . .
C58 C57 C57A 136.8(10) . .
C61 C57 Sm3 76.3(5) . .
C61 C57 C58 108.4(9) . .
C61 C57 C57B 136.0(11) . .
C61 C57 C57A 114.6(11) . .
C57B C57 Sm3 119.8(7) . .
C57A C57 Sm3 117.4(9) . .
C58 C59 Sm3 74.3(6) . .
C58 C59 C60 108.5(9) . .
C58 C59 C59A 111.6(10) . .
C58 C59 C59B 132.8(9) . .
C60 C59 Sm3 74.5(5) . .
C60 C59 C59A 139.7(12) . .
C60 C59 C59B 118.3(9) . .
C59A C59 Sm3 119.6(8) . .
C59B C59 Sm3 122.5(7) . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
C56 C51 Sm3 119.3(5) . .
C50 C51 Sm3 75.4(4) . .
C50 C51 C56 122.7(9) . .
C47 C51 Sm3 77.6(6) . .
C47 C51 C56 127.0(7) . .
C47 C51 C50 110.0(7) . .
C51 C50 Sm3 74.1(4) . .
C51 C50 C49 105.7(8) . .
C51 C50 C55 127.4(8) . .
C49 C50 Sm3 74.1(5) . .
C49 C50 C55 125.8(7) . .
C55 C50 Sm3 126.3(5) . .
C57 C58 Sm3 73.8(6) . .
C57 C58 C58B 132.7(10) . .
C57 C58 C58A 111.1(12) . .
C59 C58 Sm3 76.1(5) . .
C59 C58 C57 106.8(7) . .
C59 C58 C58B 120.5(10) . .
C59 C58 C58A 142.1(13) . .
C58B C58 Sm3 114.0(7) . .
C58A C58 Sm3 116.4(10) . .
C59 C60 Sm3 75.4(5) . .
C59 C60 C60A 116.1(11) . .
C59 C60 C60B 134.5(10) . .
C61 C60 Sm3 74.9(5) . .
C61 C60 C59 107.1(7) . .
C61 C60 C60A 135.7(10) . .
C61 C60 C60B 117.8(9) . .
C60A C60 Sm3 124.0(8) . .
C60B C60 Sm3 121.9(7) . .
C52 C47 Sm3 122.6(6) . .
C48 C47 Sm3 73.7(5) . .
C48 C47 C52 128.8(10) . .
C51 C47 Sm3 73.0(5) . .
C51 C47 C52 124.1(9) . .
C51 C47 C48 106.9(7) . .
C57 C61 Sm3 74.1(5) . .
C57 C61 C61B 117.8(11) . .
C57 C61 C61A 134.2(12) . .
C60 C61 Sm3 75.6(5) . .
C60 C61 C57 109.1(8) . .
C60 C61 C61B 133.1(10) . .
C60 C61 C61A 116.4(11) . .
C61B C61 Sm3 117.5(8) . .
C61A C61 Sm3 111.5(9) . .
S3 C46 S4 121.5(7) . .
O3 C46 S3 120.1(7) . .
O3 C46 S4 118.5(8) . .
C48 C49 Sm3 76.5(5) . .
C48 C49 C54 126.6(8) . .
C48 C49 C50 109.6(6) . .
C54 C49 Sm3 117.3(6) . .
C50 C49 Sm3 75.3(5) . .
C50 C49 C54 123.7(8) . .
C48 C53 H53A 109.5 . .
C48 C53 H53B 109.5 . .
C48 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C50 C55 H55A 109.5 . .
C50 C55 H55B 109.5 . .
C50 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C59 C59A H59A 109.5 . .
C59 C59A H59B 109.5 . .
C59 C59A H59C 109.5 . .
H59A C59A H59B 109.5 . .
H59A C59A H59C 109.5 . .
H59B C59A H59C 109.5 . .
C60 C60A H60A 109.5 . .
C60 C60A H60B 109.5 . .
C60 C60A H60C 109.5 . .
H60A C60A H60B 109.5 . .
H60A C60A H60C 109.5 . .
H60B C60A H60C 109.5 . .
H84A C84B H84B 108.2 . .
C85B C84B H84A 109.7 . .
C85B C84B H84B 109.7 . .
C83B C84B H84A 109.7 . .
C83B C84B H84B 109.7 . .
C83B C84B C85B 110(2) . .
C62B C63B Sm4 75.8(2) . .
C62B C63B C68B 126.0 . .
C64B C63B Sm4 75.1(2) . .
C64B C63B C62B 108.0 . .
C64B C63B C68B 126.0 . .
C68B C63B Sm4 115.3(2) . .
C63B C62B Sm4 74.3(2) . .
C63B C62B C67B 126.0 . .
C66B C62B Sm4 75.7(2) . .
C66B C62B C63B 108.0 . .
C66B C62B C67B 126.0 . .
C67B C62B Sm4 116.1(2) . .
C62B C66B Sm4 74.5(2) . .
C62B C66B C71B 126.0 . .
C65B C66B Sm4 74.7(2) . .
C65B C66B C62B 108.0 . .
C65B C66B C71B 126.0 . .
C71B C66B Sm4 116.8(2) . .
C66B C65B Sm4 75.5(2) . .
C66B C65B C64B 108.0 . .
C66B C65B C70B 126.0 . .
C64B C65B Sm4 74.2(2) . .
C64B C65B C70B 126.0 . .
C70B C65B Sm4 116.3(2) . .
C63B C64B Sm4 74.9(2) . .
C63B C64B C65B 108.0 . .
C63B C64B C69B 126.0 . .
C65B C64B Sm4 75.9(2) . .
C65B C64B C69B 126.0 . .
C69B C64B Sm4 115.4(2) . .
C63B C68B H68A 109.5 . .
C63B C68B H68B 109.5 . .
C63B C68B H68C 109.5 . .
H68A C68B H68B 109.5 . .
H68A C68B H68C 109.5 . .
H68B C68B H68C 109.5 . .
C62B C67B H67A 109.5 . .
C62B C67B H67B 109.5 . .
C62B C67B H67C 109.5 . .
H67A C67B H67B 109.5 . .
H67A C67B H67C 109.5 . .
H67B C67B H67C 109.5 . .
C66B C71B H71A 109.5 . .
C66B C71B H71B 109.5 . .
C66B C71B H71C 109.5 . .
H71A C71B H71B 109.5 . .
H71A C71B H71C 109.5 . .
H71B C71B H71C 109.5 . .
C65B C70B H70A 109.5 . .
C65B C70B H70B 109.5 . .
C65B C70B H70C 109.5 . .
H70A C70B H70B 109.5 . .
H70A C70B H70C 109.5 . .
H70B C70B H70C 109.5 . .
C64B C69B H69A 109.5 . .
C64B C69B H69B 109.5 . .
C64B C69B H69C 109.5 . .
H69A C69B H69B 109.5 . .
H69A C69B H69C 109.5 . .
H69B C69B H69C 109.5 . .
C61 C61B H61A 109.5 . .
C61 C61B H61B 109.5 . .
C61 C61B H61C 109.5 . .
H61A C61B H61B 109.5 . .
H61A C61B H61C 109.5 . .
H61B C61B H61C 109.5 . .
O4 C85B C84B 105.6(16) . .
O4 C85B H85A 110.6 . .
O4 C85B H85B 110.6 . .
C84B C85B H85A 110.6 . .
C84B C85B H85B 110.6 . .
H85A C85B H85B 108.8 . .
C82 C83B H83A 109.8 . .
C82 C83B H83B 109.8 . .
C84B C83B C82 110(2) . .
C84B C83B H83A 109.8 . .
C84B C83B H83B 109.8 . .
H83A C83B H83B 108.2 . .
C73B C72B Sm4 75.9(3) . .
C73B C72B C76B 108.0 . .
C73B C72B C77B 126.0 . .
C76B C72B Sm4 76.3(3) . .
C76B C72B C77B 126.0 . .
C77B C72B Sm4 114.1(3) . .
C72B C73B Sm4 73.0(3) . .
C72B C73B C78B 126.0 . .
C74B C73B Sm4 77.5(3) . .
C74B C73B C72B 108.0 . .
C74B C73B C78B 126.0 . .
C78B C73B Sm4 115.7(2) . .
C73B C74B Sm4 72.1(3) . .
C73B C74B C75B 108.0 . .
C73B C74B C79B 126.0 . .
C75B C74B Sm4 75.2(3) . .
C75B C74B C79B 126.0 . .
C79B C74B Sm4 118.6(3) . .
C74B C75B Sm4 74.8(3) . .
C74B C75B C80B 126.0 . .
C76B C75B Sm4 72.3(3) . .
C76B C75B C74B 108.0 . .
C76B C75B C80B 126.0 . .
C80B C75B Sm4 118.9(3) . .
C72B C76B Sm4 72.6(3) . .
C72B C76B C75B 108.0 . .
C72B C76B C81B 126.0 . .
C75B C76B Sm4 77.4(3) . .
C75B C76B C81B 126.0 . .
C81B C76B Sm4 116.1(3) . .
C72B C77B H77A 109.5 . .
C72B C77B H77B 109.5 . .
C72B C77B H77C 109.5 . .
H77A C77B H77B 109.5 . .
H77A C77B H77C 109.5 . .
H77B C77B H77C 109.5 . .
C73B C78B H78A 109.5 . .
C73B C78B H78B 109.5 . .
C73B C78B H78C 109.5 . .
H78A C78B H78B 109.5 . .
H78A C78B H78C 109.5 . .
H78B C78B H78C 109.5 . .
C74B C79B H79A 109.5 . .
C74B C79B H79B 109.5 . .
C74B C79B H79C 109.5 . .
H79A C79B H79B 109.5 . .
H79A C79B H79C 109.5 . .
H79B C79B H79C 109.5 . .
C75B C80B H80A 109.5 . .
C75B C80B H80B 109.5 . .
C75B C80B H80C 109.5 . .
H80A C80B H80B 109.5 . .
H80A C80B H80C 109.5 . .
H80B C80B H80C 109.5 . .
C76B C81B H81A 109.5 . .
C76B C81B H81B 109.5 . .
C76B C81B H81C 109.5 . .
H81A C81B H81B 109.5 . .
H81A C81B H81C 109.5 . .
H81B C81B H81C 109.5 . .
C57 C57B H57A 109.5 . .
C57 C57B H57B 109.5 . .
C57 C57B H57C 109.5 . .
H57A C57B H57B 109.5 . .
H57A C57B H57C 109.5 . .
H57B C57B H57C 109.5 . .
C58 C58B H58A 109.5 . .
C58 C58B H58B 109.5 . .
C58 C58B H58C 109.5 . .
H58A C58B H58B 109.5 . .
H58A C58B H58C 109.5 . .
H58B C58B H58C 109.5 . .
C61 C61A H61D 109.5 . .
C61 C61A H61E 109.5 . .
C61 C61A H61F 109.5 . .
H61D C61A H61E 109.5 . .
H61D C61A H61F 109.5 . .
H61E C61A H61F 109.5 . .
C5 C10B H10D 109.5 . .
C5 C10B H10E 109.5 . .
C5 C10B H10F 109.5 . .
H10D C10B H10E 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
O4 C85A H85C 107.7 . .
O4 C85A H85D 107.7 . .
H85C C85A H85D 107.1 . .
C84A C85A O4 119(2) . .
C84A C85A H85C 107.7 . .
C84A C85A H85D 107.7 . .
C57 C57A H57D 109.5 . .
C57 C57A H57E 109.5 . .
C57 C57A H57F 109.5 . .
H57D C57A H57E 109.5 . .
H57D C57A H57F 109.5 . .
H57E C57A H57F 109.5 . .
C58 C58A H58D 109.5 . .
C58 C58A H58E 109.5 . .
C58 C58A H58F 109.5 . .
H58D C58A H58E 109.5 . .
H58D C58A H58F 109.5 . .
H58E C58A H58F 109.5 . .
C22 C27B H27D 109.5 . .
C22 C27B H27E 109.5 . .
C22 C27B H27F 109.5 . .
H27D C27B H27E 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C82 C83A H83C 113.0 . .
C82 C83A H83D 113.0 . .
C82 C83A C84A 93.8(12) . .
H83C C83A H83D 110.4 . .
C84A C83A H83C 113.0 . .
C84A C83A H83D 113.0 . .
C85A C84A C83A 101.4(17) . .
C85A C84A H84C 111.5 . .
C85A C84A H84D 111.5 . .
C83A C84A H84C 111.5 . .
C83A C84A H84D 111.5 . .
H84C C84A H84D 109.3 . .
C76A C75A Sm4 77.4(2) . .
C76A C75A C80A 126.0 . .
C74A C75A Sm4 75.0(2) . .
C74A C75A C76A 108.0 . .
C74A C75A C80A 126.0 . .
C80A C75A Sm4 113.9(2) . .
C75A C76A Sm4 73.5(2) . .
C75A C76A C72A 108.0 . .
C75A C76A C81A 126.0 . .
C72A C76A Sm4 76.5(2) . .
C72A C76A C81A 126.0 . .
C81A C76A Sm4 116.0(2) . .
C76A C72A Sm4 74.8(2) . .
C76A C72A C0AA 126.0 . .
C73A C72A Sm4 74.2(2) . .
C73A C72A C76A 108.0 . .
C73A C72A C0AA 126.0 . .
C0AA C72A Sm4 117.02(19) . .
C72A C73A Sm4 77.0(2) . .
C72A C73A C74A 108.0 . .
C72A C73A C78A 126.0 . .
C74A C73A Sm4 73.7(2) . .
C74A C73A C78A 126.0 . .
C78A C73A Sm4 115.50(19) . .
C75A C74A Sm4 75.6(2) . .
C75A C74A C73A 108.0 . .
C75A C74A C79A 126.0 . .
C73A C74A Sm4 77.2(2) . .
C73A C74A C79A 126.0 . .
C79A C74A Sm4 113.56(19) . .
C75A C80A H80D 109.5 . .
C75A C80A H80E 109.5 . .
C75A C80A H80F 109.5 . .
H80D C80A H80E 109.5 . .
H80D C80A H80F 109.5 . .
H80E C80A H80F 109.5 . .
C76A C81A H81D 109.5 . .
C76A C81A H81E 109.5 . .
C76A C81A H81F 109.5 . .
H81D C81A H81E 109.5 . .
H81D C81A H81F 109.5 . .
H81E C81A H81F 109.5 . .
C72A C0AA H0AA 109.5 . .
C72A C0AA H0AB 109.5 . .
C72A C0AA H0AC 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
C73A C78A H78D 109.5 . .
C73A C78A H78E 109.5 . .
C73A C78A H78F 109.5 . .
H78D C78A H78E 109.5 . .
H78D C78A H78F 109.5 . .
H78E C78A H78F 109.5 . .
C74A C79A H79D 109.5 . .
C74A C79A H79E 109.5 . .
C74A C79A H79F 109.5 . .
H79D C79A H79E 109.5 . .
H79D C79A H79F 109.5 . .
H79E C79A H79F 109.5 . .
C13A C12A Sm1 77.2(2) . .
C13A C12A C11A 108.0 . .
C13A C12A C17A 126.0 . .
C11A C12A Sm1 73.6(2) . .
C11A C12A C17A 126.0 . .
C17A C12A Sm1 115.4(2) . .
C12A C13A Sm1 73.9(2) . .
C12A C13A C18A 126.0 . .
C14A C13A Sm1 74.9(2) . .
C14A C13A C12A 108.0 . .
C14A C13A C18A 126.0 . .
C18A C13A Sm1 117.2(2) . .
C13A C14A Sm1 76.3(2) . .
C13A C14A C15A 108.0 . .
C13A C14A C19A 126.0 . .
C15A C14A Sm1 73.3(2) . .
C15A C14A C19A 126.0 . .
C19A C14A Sm1 116.4(2) . .
C14A C15A Sm1 77.6(2) . .
C14A C15A C11A 108.0 . .
C14A C15A C20A 126.0 . .
C11A C15A Sm1 74.6(2) . .
C11A C15A C20A 126.0 . .
C20A C15A Sm1 114.1(2) . .
C12A C11A Sm1 77.1(2) . .
C12A C11A C16A 126.0 . .
C15A C11A Sm1 75.9(2) . .
C15A C11A C12A 108.0 . .
C15A C11A C16A 126.0 . .
C16A C11A Sm1 113.5(2) . .
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 . .
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 . .
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 . .
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 . .
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 . .
C59 C59B H59D 109.5 . .
C59 C59B H59E 109.5 . .
C59 C59B H59F 109.5 . .
H59D C59B H59E 109.5 . .
H59D C59B H59F 109.5 . .
H59E C59B H59F 109.5 . .
C45 C6B H6BA 109.5 . .
C45 C6B H6BB 109.5 . .
C45 C6B H6BC 109.5 . .
H6BA C6B H6BB 109.5 . .
H6BA C6B H6BC 109.5 . .
H6BB C6B H6BC 109.5 . .
C41 C42B H42C 112.0 . .
C41 C42B H42D 112.0 . .
C41 C42B C43B 98.6(12) . .
H42C C42B H42D 109.7 . .
C43B C42B H42C 112.0 . .
C43B C42B H42D 112.0 . .
C2 C7A H7AA 109.5 . .
C2 C7A H7AB 109.5 . .
C2 C7A H7AC 109.5 . .
H7AA C7A H7AB 109.5 . .
H7AA C7A H7AC 109.5 . .
H7AB C7A H7AC 109.5 . .
C4 C9A H9AA 109.5 . .
C4 C9A H9AB 109.5 . .
C4 C9A H9AC 109.5 . .
H9AA C9A H9AB 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C62A C63A Sm4 73.4(3) . .
C62A C63A C64A 108.0 . .
C62A C63A C68A 126.0 . .
C64A C63A Sm4 77.6(3) . .
C64A C63A C68A 126.0 . .
C68A C63A Sm4 115.2(3) . .
C63A C62A Sm4 75.9(3) . .
C63A C62A C67A 126.0 . .
C66A C62A Sm4 76.7(3) . .
C66A C62A C63A 108.0 . .
C66A C62A C67A 126.0 . .
C67A C62A Sm4 113.8(3) . .
C62A C66A Sm4 72.7(3) . .
C62A C66A C65A 108.0 . .
C62A C66A C71A 126.0 . .
C65A C66A Sm4 77.4(3) . .
C65A C66A C71A 126.0 . .
C71A C66A Sm4 116.0(3) . .
C66A C65A Sm4 72.6(3) . .
C66A C65A C70A 126.0 . .
C64A C65A Sm4 74.7(3) . .
C64A C65A C66A 108.0 . .
C64A C65A C70A 126.0 . .
C70A C65A Sm4 118.6(3) . .
C63A C64A Sm4 72.2(3) . .
C63A C64A C69A 126.0 . .
C65A C64A Sm4 75.6(3) . .
C65A C64A C63A 108.0 . .
C65A C64A C69A 126.0 . .
C69A C64A Sm4 118.1(3) . .
C63A C68A H68D 109.5 . .
C63A C68A H68E 109.5 . .
C63A C68A H68F 109.5 . .
H68D C68A H68E 109.5 . .
H68D C68A H68F 109.5 . .
H68E C68A H68F 109.5 . .
C62A C67A H67D 109.5 . .
C62A C67A H67E 109.5 . .
C62A C67A H67F 109.5 . .
H67D C67A H67E 109.5 . .
H67D C67A H67F 109.5 . .
H67E C67A H67F 109.5 . .
C66A C71A H71D 109.5 . .
C66A C71A H71E 109.5 . .
C66A C71A H71F 109.5 . .
H71D C71A H71E 109.5 . .
H71D C71A H71F 109.5 . .
H71E C71A H71F 109.5 . .
C65A C70A H70D 109.5 . .
C65A C70A H70E 109.5 . .
C65A C70A H70F 109.5 . .
H70D C70A H70E 109.5 . .
H70D C70A H70F 109.5 . .
H70E C70A H70F 109.5 . .
C64A C69A H69D 109.5 . .
C64A C69A H69E 109.5 . .
C64A C69A H69F 109.5 . .
H69D C69A H69E 109.5 . .
H69D C69A H69F 109.5 . .
H69E C69A H69F 109.5 . .
C3 C8A H8AA 109.5 . .
C3 C8A H8AB 109.5 . .
C3 C8A H8AC 109.5 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C24 C29A H29D 109.5 . .
C24 C29A H29E 109.5 . .
C24 C29A H29F 109.5 . .
H29D C29A H29E 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C44 C43B C42B 103.2(11) . .
C44 C43B H43C 111.1 . .
C44 C43B H43D 111.1 . .
C42B C43B H43C 111.1 . .
C42B C43B H43D 111.1 . .
H43C C43B H43D 109.1 . .
C25 C30B H30D 109.5 . .
C25 C30B H30E 109.5 . .
C25 C30B H30F 109.5 . .
H30D C30B H30E 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C21 C26B H26D 109.5 . .
C21 C26B H26E 109.5 . .
C21 C26B H26F 109.5 . .
H26D C26B H26E 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C60 C60B H60D 109.5 . .
C60 C60B H60E 109.5 . .
C60 C60B H60F 109.5 . .
H60D C60B H60E 109.5 . .
H60D C60B H60F 109.5 . .
H60E C60B H60F 109.5 . .
C23 C28B H28D 109.5 . .
C23 C28B H28E 109.5 . .
C23 C28B H28F 109.5 . .
H28D C28B H28E 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 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 2.239(7) .
Sm1 O2 2.435(5) .
Sm1 C3 2.692(7) .
Sm1 C2 2.713(6) .
Sm1 C45 2.703(6) .
Sm1 C5 2.713(6) .
Sm1 C4 2.700(7) .
Sm1 C11B 2.566(16) .
Sm1 C15B 2.667(15) .
Sm1 C12B 2.626(14) .
Sm1 C13B 2.648(16) .
Sm1 C14B 2.687(16) .
Sm2 S2 2.782(3) .
Sm2 S1 2.809(3) .
Sm2 C22 2.679(8) .
Sm2 C35 2.761(10) .
Sm2 C21 2.698(10) .
Sm2 C25 2.705(8) .
Sm2 C34 2.720(8) .
Sm2 C31 2.722(10) .
Sm2 C24 2.702(8) .
Sm2 C23 2.693(9) .
Sm2 C32 2.668(9) .
Sm2 C33 2.720(9) .
S2 C1 1.738(10) .
S1 C1 1.728(9) .
O1 C1 1.242(12) .
O2 C44 1.472(11) .
O2 C41 1.452(12) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 C35 1.504(10) .
C22 C21 1.419(12) .
C22 C23 1.439(11) .
C22 C27A 1.549(18) .
C22 C27B 1.472(16) .
C35 C34 1.409(11) .
C35 C31 1.405(11) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 H44C 0.9900 .
C44 H44D 0.9900 .
C44 C43A 1.54(2) .
C44 C43B 1.556(19) .
C3 C2 1.404(9) .
C3 C4 1.408(11) .
C3 C8B 1.495(19) .
C3 C8A 1.514(17) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C37 C32 1.506(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C38 C33 1.531(11) .
C21 C25 1.374(13) .
C21 C26A 1.488(19) .
C21 C26B 1.554(18) .
C25 C24 1.405(10) .
C25 C30A 1.522(17) .
C25 C30B 1.548(19) .
C34 C33 1.397(10) .
C34 C39 1.522(9) .
C2 C45 1.394(10) .
C2 C7B 1.538(16) .
C2 C7A 1.56(3) .
C41 H41C 0.9900 .
C41 H41D 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42A 1.616(16) .
C41 C42B 1.382(17) .
C45 C5 1.384(9) .
C45 C6A 1.51(3) .
C45 C6B 1.55(2) .
C31 C36 1.502(11) .
C31 C32 1.410(12) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C24 C23 1.371(12) .
C24 C29B 1.540(17) .
C24 C29A 1.543(15) .
C5 C4 1.433(11) .
C5 C10A 1.53(2) .
C5 C10B 1.477(19) .
C23 C28A 1.465(18) .
C23 C28B 1.544(17) .
C4 C9B 1.495(12) .
C4 C9A 1.558(13) .
C32 C33 1.407(13) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C43A C42A 1.55(3) .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C19B H19A 0.9800 .
C19B H19B 0.9800 .
C19B H19C 0.9800 .
C19B C14B 1.528(16) .
C29B H29A 0.9800 .
C29B H29B 0.9800 .
C29B H29C 0.9800 .
C11B C16B 1.515(18) .
C11B C15B 1.446(18) .
C11B C12B 1.37(2) .
C16B H16A 0.9800 .
C16B H16B 0.9800 .
C16B H16C 0.9800 .
C7B H7BA 0.9800 .
C7B H7BB 0.9800 .
C7B H7BC 0.9800 .
C15B C20B 1.468(17) .
C15B C14B 1.45(2) .
C18B H18A 0.9800 .
C18B H18B 0.9800 .
C18B H18C 0.9800 .
C18B C13B 1.510(18) .
C20B H20A 0.9800 .
C20B H20B 0.9800 .
C20B H20C 0.9800 .
C17B H17A 0.9800 .
C17B H17B 0.9800 .
C17B H17C 0.9800 .
C17B C12B 1.536(14) .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
C12B C13B 1.39(2) .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
C13B C14B 1.42(2) .
Sm4 O3 2.243(7) .
Sm4 O4 2.438(5) .
Sm4 C63B 2.739(6) .
Sm4 C64B 2.742(7) .
Sm4 C72B 2.630(10) .
Sm4 C73B 2.668(10) .
Sm4 C74B 2.737(9) .
Sm4 C75B 2.743(8) .
Sm4 C76B 2.677(8) .
Sm4 C63A 2.693(9) .
Sm4 C62A 2.661(10) .
Sm4 C66A 2.712(8) .
Sm3 S3 2.792(3) .
Sm3 S4 2.821(3) .
Sm3 C48 2.706(8) .
Sm3 C57 2.678(10) .
Sm3 C59 2.727(9) .
Sm3 C51 2.673(8) .
Sm3 C50 2.690(7) .
Sm3 C58 2.704(9) .
Sm3 C60 2.714(8) .
Sm3 C47 2.731(10) .
Sm3 C61 2.705(7) .
Sm3 C49 2.675(10) .
S3 C46 1.715(11) .
S4 C46 1.723(9) .
O3 C46 1.286(13) .
O4 C82 1.443(12) .
O4 C85B 1.408(18) .
O4 C85A 1.481(18) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 C47 1.501(10) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C82 H82C 0.9900 .
C82 H82D 0.9900 .
C82 C83B 1.60(2) .
C82 C83A 1.405(16) .
C48 C47 1.436(11) .
C48 C49 1.368(11) .
C48 C53 1.521(10) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C54 C49 1.510(9) .
C57 C58 1.409(14) .
C57 C61 1.377(11) .
C57 C57B 1.543(17) .
C57 C57A 1.56(2) .
C59 C58 1.388(13) .
C59 C60 1.413(11) .
C59 C59A 1.51(2) .
C59 C59B 1.561(16) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C56 C51 1.554(10) .
C51 C50 1.412(9) .
C51 C47 1.374(13) .
C50 C49 1.415(11) .
C50 C55 1.510(10) .
C58 C58B 1.532(14) .
C58 C58A 1.493(19) .
C60 C61 1.376(11) .
C60 C60A 1.509(17) .
C60 C60B 1.569(15) .
C61 C61B 1.505(17) .
C61 C61A 1.58(2) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C59A H59A 0.9800 .
C59A H59B 0.9800 .
C59A H59C 0.9800 .
C60A H60A 0.9800 .
C60A H60B 0.9800 .
C60A H60C 0.9800 .
C84B H84A 0.9900 .
C84B H84B 0.9900 .
C84B C85B 1.50(3) .
C84B C83B 1.21(4) .
C63B C62B 1.4200 .
C63B C64B 1.4200 .
C63B C68B 1.5095 .
C62B C66B 1.4200 .
C62B C67B 1.5095 .
C66B C65B 1.4200 .
C66B C71B 1.5095 .
C65B C64B 1.4200 .
C65B C70B 1.5095 .
C64B C69B 1.5095 .
C68B H68A 0.9800 .
C68B H68B 0.9800 .
C68B H68C 0.9800 .
C67B H67A 0.9800 .
C67B H67B 0.9800 .
C67B H67C 0.9800 .
C71B H71A 0.9800 .
C71B H71B 0.9800 .
C71B H71C 0.9800 .
C70B H70A 0.9800 .
C70B H70B 0.9800 .
C70B H70C 0.9800 .
C69B H69A 0.9800 .
C69B H69B 0.9800 .
C69B H69C 0.9800 .
C61B H61A 0.9800 .
C61B H61B 0.9800 .
C61B H61C 0.9800 .
C85B H85A 0.9900 .
C85B H85B 0.9900 .
C83B H83A 0.9900 .
C83B H83B 0.9900 .
C72B C73B 1.4200 .
C72B C76B 1.4200 .
C72B C77B 1.5095 .
C73B C74B 1.4200 .
C73B C78B 1.5095 .
C74B C75B 1.4200 .
C74B C79B 1.5095 .
C75B C76B 1.4200 .
C75B C80B 1.5095 .
C76B C81B 1.5095 .
C77B H77A 0.9800 .
C77B H77B 0.9800 .
C77B H77C 0.9800 .
C78B H78A 0.9800 .
C78B H78B 0.9800 .
C78B H78C 0.9800 .
C79B H79A 0.9800 .
C79B H79B 0.9800 .
C79B H79C 0.9800 .
C80B H80A 0.9800 .
C80B H80B 0.9800 .
C80B H80C 0.9800 .
C81B H81A 0.9800 .
C81B H81B 0.9800 .
C81B H81C 0.9800 .
C57B H57A 0.9800 .
C57B H57B 0.9800 .
C57B H57C 0.9800 .
C58B H58A 0.9800 .
C58B H58B 0.9800 .
C58B H58C 0.9800 .
C61A H61D 0.9800 .
C61A H61E 0.9800 .
C61A H61F 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C85A H85C 0.9900 .
C85A H85D 0.9900 .
C85A C84A 1.18(3) .
C57A H57D 0.9800 .
C57A H57E 0.9800 .
C57A H57F 0.9800 .
C58A H58D 0.9800 .
C58A H58E 0.9800 .
C58A H58F 0.9800 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C83A H83C 0.9900 .
C83A H83D 0.9900 .
C83A C84A 1.81(3) .
C84A H84C 0.9900 .
C84A H84D 0.9900 .
C75A C76A 1.4200 .
C75A C74A 1.4200 .
C75A C80A 1.5095 .
C76A C72A 1.4200 .
C76A C81A 1.5095 .
C72A C73A 1.4200 .
C72A C0AA 1.5095 .
C73A C74A 1.4200 .
C73A C78A 1.5095 .
C74A C79A 1.5095 .
C80A H80D 0.9800 .
C80A H80E 0.9800 .
C80A H80F 0.9800 .
C81A H81D 0.9800 .
C81A H81E 0.9800 .
C81A H81F 0.9800 .
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
C78A H78D 0.9800 .
C78A H78E 0.9800 .
C78A H78F 0.9800 .
C79A H79D 0.9800 .
C79A H79E 0.9800 .
C79A H79F 0.9800 .
C12A C13A 1.4200 .
C12A C11A 1.4200 .
C12A C17A 1.5095 .
C13A C14A 1.4200 .
C13A C18A 1.5095 .
C14A C15A 1.4200 .
C14A C19A 1.5095 .
C15A C11A 1.4200 .
C15A C20A 1.5095 .
C11A C16A 1.5095 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C59B H59D 0.9800 .
C59B H59E 0.9800 .
C59B H59F 0.9800 .
C6B H6BA 0.9800 .
C6B H6BB 0.9800 .
C6B H6BC 0.9800 .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C42B C43B 1.61(2) .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C63A C62A 1.4200 .
C63A C64A 1.4200 .
C63A C68A 1.5095 .
C62A C66A 1.4200 .
C62A C67A 1.5095 .
C66A C65A 1.4200 .
C66A C71A 1.5095 .
C65A C64A 1.4200 .
C65A C70A 1.5095 .
C64A C69A 1.5095 .
C68A H68D 0.9800 .
C68A H68E 0.9800 .
C68A H68F 0.9800 .
C67A H67D 0.9800 .
C67A H67E 0.9800 .
C67A H67F 0.9800 .
C71A H71D 0.9800 .
C71A H71E 0.9800 .
C71A H71F 0.9800 .
C70A H70D 0.9800 .
C70A H70E 0.9800 .
C70A H70F 0.9800 .
C69A H69D 0.9800 .
C69A H69E 0.9800 .
C69A H69F 0.9800 .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C60B H60D 0.9800 .
C60B H60E 0.9800 .
C60B H60F 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Sm1 O2 C44 C43A 157.3(9) . . . .
Sm1 O2 C44 C43B 176.7(9) . . . .
Sm1 O2 C41 C42A 169.6(8) . . . .
Sm1 O2 C41 C42B 154.2(9) . . . .
Sm1 C3 C2 C45 67.2(4) . . . .
Sm1 C3 C2 C7B -120.2(10) . . . .
Sm1 C3 C2 C7A -114.8(14) . . . .
Sm1 C3 C4 C5 -67.7(5) . . . .
Sm1 C3 C4 C9B 126.2(7) . . . .
Sm1 C3 C4 C9A 120.1(10) . . . .
Sm1 C2 C45 C5 68.5(4) . . . .
Sm1 C2 C45 C6A -116.9(15) . . . .
Sm1 C2 C45 C6B -115.8(12) . . . .
Sm1 C45 C5 C4 68.2(4) . . . .
Sm1 C45 C5 C10A -118.0(10) . . . .
Sm1 C45 C5 C10B -117.6(13) . . . .
Sm1 C5 C4 C3 67.3(5) . . . .
Sm1 C5 C4 C9B -132.6(11) . . . .
Sm1 C5 C4 C9A -119.2(8) . . . .
Sm1 C11B C15B C20B -117.3(17) . . . .
Sm1 C11B C15B C14B 67.6(11) . . . .
Sm1 C11B C12B C17B 132.9(14) . . . .
Sm1 C11B C12B C13B -66.8(11) . . . .
Sm1 C15B C14B C19B -123.3(13) . . . .
Sm1 C15B C14B C13B 65.6(11) . . . .
Sm1 C12B C13B C18B 127.5(16) . . . .
Sm1 C12B C13B C14B -69.1(11) . . . .
Sm1 C13B C14B C19B 124.0(17) . . . .
Sm1 C13B C14B C15B -65.9(11) . . . .
Sm1 C12A C13A C14A -67.8(2) . . . .
Sm1 C12A C13A C18A 112.2(2) . . . .
Sm1 C12A C11A C15A 70.2(2) . . . .
Sm1 C12A C11A C16A -109.8(2) . . . .
Sm1 C13A C14A C15A -67.1(2) . . . .
Sm1 C13A C14A C19A 112.9(2) . . . .
Sm1 C14A C15A C11A -69.1(2) . . . .
Sm1 C14A C15A C20A 110.9(2) . . . .
Sm1 C15A C11A C12A -71.1(2) . . . .
Sm1 C15A C11A C16A 108.9(2) . . . .
Sm2 S2 C1 S1 1.5(6) . . . .
Sm2 S2 C1 O1 -178.9(9) . . . .
Sm2 S1 C1 S2 -1.4(6) . . . .
Sm2 S1 C1 O1 178.9(9) . . . .
Sm2 C22 C21 C25 68.3(7) . . . .
Sm2 C22 C21 C26A -120.0(15) . . . .
Sm2 C22 C21 C26B -115.2(11) . . . .
Sm2 C22 C23 C24 -68.5(7) . . . .
Sm2 C22 C23 C28A 118.5(15) . . . .
Sm2 C22 C23 C28B 113.3(10) . . . .
Sm2 C35 C34 C33 69.0(6) . . . .
Sm2 C35 C34 C39 -115.3(8) . . . .
Sm2 C35 C31 C36 114.9(9) . . . .
Sm2 C35 C31 C32 -66.7(7) . . . .
Sm2 C21 C25 C24 67.7(6) . . . .
Sm2 C21 C25 C30A -116.2(12) . . . .
Sm2 C21 C25 C30B -117.4(10) . . . .
Sm2 C25 C24 C23 68.2(7) . . . .
Sm2 C25 C24 C29B -114.7(9) . . . .
Sm2 C25 C24 C29A -113.5(12) . . . .
Sm2 C34 C33 C38 -123.5(9) . . . .
Sm2 C34 C33 C32 66.1(7) . . . .
Sm2 C31 C32 C37 111.3(9) . . . .
Sm2 C31 C32 C33 -71.2(7) . . . .
Sm2 C24 C23 C22 67.3(6) . . . .
Sm2 C24 C23 C28A -118.3(11) . . . .
Sm2 C24 C23 C28B -114.8(13) . . . .
Sm2 C32 C33 C38 122.0(9) . . . .
Sm2 C32 C33 C34 -67.7(6) . . . .
O2 C44 C43A C42A 46.7(14) . . . .
O2 C44 C43B C42B 27.4(14) . . . .
O2 C41 C42A C43A 37.6(13) . . . .
O2 C41 C42B C43B 38.8(14) . . . .
C40 C35 C34 Sm2 117.4(9) . . . .
C40 C35 C34 C33 -173.5(8) . . . .
C40 C35 C34 C39 2.1(15) . . . .
C40 C35 C31 Sm2 -117.4(9) . . . .
C40 C35 C31 C36 -2.5(15) . . . .
C40 C35 C31 C32 175.9(8) . . . .
C22 C21 C25 Sm2 -67.3(7) . . . .
C22 C21 C25 C24 0.5(11) . . . .
C22 C21 C25 C30A 176.6(11) . . . .
C22 C21 C25 C30B 175.3(10) . . . .
C35 C34 C33 Sm2 -70.1(7) . . . .
C35 C34 C33 C38 166.4(8) . . . .
C35 C34 C33 C32 -4.0(11) . . . .
C35 C31 C32 Sm2 69.4(7) . . . .
C35 C31 C32 C37 -179.3(9) . . . .
C35 C31 C32 C33 -1.9(11) . . . .
C44 O2 C41 C42A -8.1(11) . . . .
C44 O2 C41 C42B -23.5(13) . . . .
C44 C43A C42A C41 -50.5(14) . . . .
C3 C2 C45 Sm1 -66.8(5) . . . .
C3 C2 C45 C5 1.7(7) . . . .
C3 C2 C45 C6A 176.3(15) . . . .
C3 C2 C45 C6B 177.4(12) . . . .
C37 C32 C33 Sm2 -111.2(9) . . . .
C37 C32 C33 C38 10.8(15) . . . .
C37 C32 C33 C34 -178.9(8) . . . .
C21 C22 C23 Sm2 69.7(6) . . . .
C21 C22 C23 C24 1.2(11) . . . .
C21 C22 C23 C28A -171.8(14) . . . .
C21 C22 C23 C28B -177.0(10) . . . .
C21 C25 C24 Sm2 -67.8(7) . . . .
C21 C25 C24 C23 0.3(11) . . . .
C21 C25 C24 C29B 177.5(10) . . . .
C21 C25 C24 C29A 178.7(12) . . . .
C25 C24 C23 Sm2 -68.3(6) . . . .
C25 C24 C23 C22 -1.0(11) . . . .
C25 C24 C23 C28A 173.5(11) . . . .
C25 C24 C23 C28B 177.0(12) . . . .
C34 C35 C31 Sm2 66.1(7) . . . .
C34 C35 C31 C36 -178.9(8) . . . .
C34 C35 C31 C32 -0.6(11) . . . .
C2 C3 C4 Sm1 70.1(4) . . . .
C2 C3 C4 C5 2.3(8) . . . .
C2 C3 C4 C9B -163.7(7) . . . .
C2 C3 C4 C9A -169.8(9) . . . .
C2 C45 C5 Sm1 -68.4(4) . . . .
C2 C45 C5 C4 -0.2(7) . . . .
C2 C45 C5 C10A 173.6(10) . . . .
C2 C45 C5 C10B 174.0(12) . . . .
C41 O2 C44 C43A -24.7(13) . . . .
C41 O2 C44 C43B -5.3(13) . . . .
C41 C42B C43B C44 -41.2(15) . . . .
C45 C5 C4 Sm1 -68.7(4) . . . .
C45 C5 C4 C3 -1.3(7) . . . .
C45 C5 C4 C9B 158.8(11) . . . .
C45 C5 C4 C9A 172.1(8) . . . .
C31 C35 C34 Sm2 -66.2(7) . . . .
C31 C35 C34 C33 2.8(11) . . . .
C31 C35 C34 C39 178.4(7) . . . .
C31 C32 C33 Sm2 71.3(7) . . . .
C31 C32 C33 C38 -166.7(8) . . . .
C31 C32 C33 C34 3.6(11) . . . .
C36 C31 C32 Sm2 -112.3(9) . . . .
C36 C31 C32 C37 -1.0(16) . . . .
C36 C31 C32 C33 176.5(9) . . . .
C23 C22 C21 Sm2 -69.3(6) . . . .
C23 C22 C21 C25 -1.0(11) . . . .
C23 C22 C21 C26A 170.6(14) . . . .
C23 C22 C21 C26B 175.4(10) . . . .
C4 C3 C2 Sm1 -69.6(5) . . . .
C4 C3 C2 C45 -2.4(7) . . . .
C4 C3 C2 C7B 170.2(10) . . . .
C4 C3 C2 C7A 175.6(14) . . . .
C39 C34 C33 Sm2 114.3(8) . . . .
C39 C34 C33 C38 -9.3(14) . . . .
C39 C34 C33 C32 -179.6(8) . . . .
C27A C22 C21 Sm2 124.6(13) . . . .
C27A C22 C21 C25 -167.1(12) . . . .
C27A C22 C21 C26A 5(2) . . . .
C27A C22 C23 Sm2 -121.8(10) . . . .
C27A C22 C23 C24 169.7(10) . . . .
C27A C22 C23 C28A -3.3(19) . . . .
C6A C45 C5 Sm1 117.5(16) . . . .
C6A C45 C5 C4 -174.3(16) . . . .
C6A C45 C5 C10A 0(2) . . . .
C10A C5 C4 Sm1 118.2(12) . . . .
C10A C5 C4 C3 -174.4(12) . . . .
C10A C5 C4 C9B -14.3(18) . . . .
C30A C25 C24 Sm2 115.4(9) . . . .
C30A C25 C24 C23 -176.5(10) . . . .
C30A C25 C24 C29B 0.7(14) . . . .
C26A C21 C25 Sm2 119.7(12) . . . .
C26A C21 C25 C24 -172.5(12) . . . .
C26A C21 C25 C30A 3.6(19) . . . .
C29B C24 C23 Sm2 115.3(13) . . . .
C29B C24 C23 C22 -177.4(11) . . . .
C29B C24 C23 C28A -3.0(19) . . . .
C11B C15B C14B Sm1 -64.1(10) . . . .
C11B C15B C14B C19B 172.5(14) . . . .
C11B C15B C14B C13B 1.5(18) . . . .
C11B C12B C13B Sm1 64.7(12) . . . .
C11B C12B C13B C18B -167.8(15) . . . .
C11B C12B C13B C14B -4.4(18) . . . .
C16B C11B C15B Sm1 118.9(16) . . . .
C16B C11B C15B C20B 2(3) . . . .
C16B C11B C15B C14B -173.5(15) . . . .
C16B C11B C12B Sm1 -120.0(18) . . . .
C16B C11B C12B C17B 13(3) . . . .
C16B C11B C12B C13B 173.2(17) . . . .
C7B C2 C45 Sm1 119.7(9) . . . .
C7B C2 C45 C5 -171.8(8) . . . .
C7B C2 C45 C6A 2.8(18) . . . .
C15B C11B C12B Sm1 72.2(12) . . . .
C15B C11B C12B C17B -154.9(14) . . . .
C15B C11B C12B C13B 5.4(19) . . . .
C18B C13B C14B Sm1 -129.2(14) . . . .
C18B C13B C14B C19B -5(3) . . . .
C18B C13B C14B C15B 164.9(14) . . . .
C20B C15B C14B Sm1 120.1(15) . . . .
C20B C15B C14B C19B -3(2) . . . .
C20B C15B C14B C13B -174.3(14) . . . .
C17B C12B C13B Sm1 -135.5(13) . . . .
C17B C12B C13B C18B -8(2) . . . .
C17B C12B C13B C14B 155.3(13) . . . .
C8B C3 C2 Sm1 117.3(10) . . . .
C8B C3 C2 C45 -175.5(10) . . . .
C8B C3 C2 C7B -2.9(15) . . . .
C8B C3 C4 Sm1 -119.6(14) . . . .
C8B C3 C4 C5 172.7(13) . . . .
C8B C3 C4 C9B 6.7(17) . . . .
C12B C11B C15B Sm1 -71.8(11) . . . .
C12B C11B C15B C20B 171.0(16) . . . .
C12B C11B C15B C14B -4.2(18) . . . .
C12B C13B C14B Sm1 67.6(12) . . . .
C12B C13B C14B C19B -168.4(16) . . . .
C12B C13B C14B C15B 1.7(18) . . . .
Sm4 O4 C82 C83B 171.8(13) . . . .
Sm4 O4 C82 C83A -158.8(9) . . . .
Sm4 O4 C85B C84B 179.2(14) . . . .
Sm4 O4 C85A C84A -177(2) . . . .
Sm4 C63B C62B C66B 68.8(2) . . . .
Sm4 C63B C62B C67B -111.2(2) . . . .
Sm4 C63B C64B C65B -69.3(2) . . . .
Sm4 C63B C64B C69B 110.7(2) . . . .
Sm4 C62B C66B C65B 67.9(2) . . . .
Sm4 C62B C66B C71B -112.1(2) . . . .
Sm4 C66B C65B C64B 67.7(2) . . . .
Sm4 C66B C65B C70B -112.3(2) . . . .
Sm4 C65B C64B C63B 68.6(2) . . . .
Sm4 C65B C64B C69B -111.4(2) . . . .
Sm4 C72B C73B C74B -70.3(3) . . . .
Sm4 C72B C73B C78B 109.7(3) . . . .
Sm4 C72B C76B C75B 70.0(3) . . . .
Sm4 C72B C76B C81B -110.0(3) . . . .
Sm4 C73B C74B C75B -67.2(3) . . . .
Sm4 C73B C74B C79B 112.8(3) . . . .
Sm4 C74B C75B C76B -65.1(3) . . . .
Sm4 C74B C75B C80B 114.9(3) . . . .
Sm4 C75B C76B C72B -66.8(3) . . . .
Sm4 C75B C76B C81B 113.2(3) . . . .
Sm4 C75A C76A C72A -69.4(2) . . . .
Sm4 C75A C76A C81A 110.6(2) . . . .
Sm4 C75A C74A C73A 71.1(2) . . . .
Sm4 C75A C74A C79A -108.9(2) . . . .
Sm4 C76A C72A C73A -67.4(2) . . . .
Sm4 C76A C72A C0AA 112.6(2) . . . .
Sm4 C72A C73A C74A -67.8(2) . . . .
Sm4 C72A C73A C78A 112.2(2) . . . .
Sm4 C73A C74A C75A -70.0(2) . . . .
Sm4 C73A C74A C79A 110.0(2) . . . .
Sm4 C63A C62A C66A 70.6(3) . . . .
Sm4 C63A C62A C67A -109.4(3) . . . .
Sm4 C63A C64A C65A -67.7(3) . . . .
Sm4 C63A C64A C69A 112.3(3) . . . .
Sm4 C62A C66A C65A 70.1(3) . . . .
Sm4 C62A C66A C71A -109.9(3) . . . .
Sm4 C66A C65A C64A 66.9(3) . . . .
Sm4 C66A C65A C70A -113.1(3) . . . .
Sm4 C65A C64A C63A 65.5(3) . . . .
Sm4 C65A C64A C69A -114.5(3) . . . .
Sm3 S3 C46 S4 -2.3(7) . . . .
Sm3 S3 C46 O3 176.4(9) . . . .
Sm3 S4 C46 S3 2.2(7) . . . .
Sm3 S4 C46 O3 -176.5(9) . . . .
Sm3 C48 C47 C52 -119.0(10) . . . .
Sm3 C48 C47 C51 65.9(7) . . . .
Sm3 C48 C49 C54 114.1(9) . . . .
Sm3 C48 C49 C50 -68.7(7) . . . .
Sm3 C57 C58 C59 -69.6(7) . . . .
Sm3 C57 C58 C58B 107.9(12) . . . .
Sm3 C57 C58 C58A 112.6(11) . . . .
Sm3 C57 C61 C60 68.1(7) . . . .
Sm3 C57 C61 C61B -113.1(10) . . . .
Sm3 C57 C61 C61A -104.7(14) . . . .
Sm3 C59 C58 C57 68.0(7) . . . .
Sm3 C59 C58 C58B -109.9(9) . . . .
Sm3 C59 C58 C58A -115.3(19) . . . .
Sm3 C59 C60 C61 -68.9(6) . . . .
Sm3 C59 C60 C60A 121.1(10) . . . .
Sm3 C59 C60 C60B 120.6(12) . . . .
Sm3 C51 C50 C49 67.9(6) . . . .
Sm3 C51 C50 C55 -123.8(7) . . . .
Sm3 C51 C47 C52 118.2(9) . . . .
Sm3 C51 C47 C48 -66.5(7) . . . .
Sm3 C50 C49 C48 69.5(7) . . . .
Sm3 C50 C49 C54 -113.2(9) . . . .
Sm3 C60 C61 C57 -67.1(7) . . . .
Sm3 C60 C61 C61B 114.4(13) . . . .
Sm3 C60 C61 C61A 107.2(11) . . . .
O4 C82 C83B C84B 27(3) . . . .
O4 C82 C83A C84A -38.3(15) . . . .
O4 C85A C84A C83A -14(3) . . . .
C82 O4 C85B C84B 7.6(19) . . . .
C82 O4 C85A C84A -9(3) . . . .
C82 C83A C84A C85A 32(2) . . . .
C59 C60 C61 Sm3 69.2(6) . . . .
C59 C60 C61 C57 2.1(11) . . . .
C59 C60 C61 C61B -176.4(12) . . . .
C59 C60 C61 C61A 176.4(11) . . . .
C56 C51 C50 Sm3 115.7(7) . . . .
C56 C51 C50 C49 -176.4(8) . . . .
C56 C51 C50 C55 -8.1(12) . . . .
C56 C51 C47 Sm3 -117.5(8) . . . .
C56 C51 C47 C52 0.7(15) . . . .
C56 C51 C47 C48 176.1(8) . . . .
C51 C50 C49 Sm3 -67.9(6) . . . .
C51 C50 C49 C48 1.6(11) . . . .
C51 C50 C49 C54 178.9(8) . . . .
C50 C51 C47 Sm3 69.3(6) . . . .
C50 C51 C47 C52 -172.6(8) . . . .
C50 C51 C47 C48 2.8(11) . . . .
C58 C57 C61 Sm3 -69.7(7) . . . .
C58 C57 C61 C60 -1.6(11) . . . .
C58 C57 C61 C61B 177.2(10) . . . .
C58 C57 C61 C61A -174.5(14) . . . .
C58 C59 C60 Sm3 67.0(7) . . . .
C58 C59 C60 C61 -1.8(10) . . . .
C58 C59 C60 C60A -171.9(10) . . . .
C58 C59 C60 C60B -172.3(11) . . . .
C60 C59 C58 Sm3 -67.2(6) . . . .
C60 C59 C58 C57 0.9(10) . . . .
C60 C59 C58 C58B -177.0(9) . . . .
C60 C59 C58 C58A 177.6(17) . . . .
C47 C48 C49 Sm3 68.8(6) . . . .
C47 C48 C49 C54 -177.1(8) . . . .
C47 C48 C49 C50 0.0(11) . . . .
C47 C51 C50 Sm3 -70.7(7) . . . .
C47 C51 C50 C49 -2.8(10) . . . .
C47 C51 C50 C55 165.5(8) . . . .
C61 C57 C58 Sm3 70.0(7) . . . .
C61 C57 C58 C59 0.4(11) . . . .
C61 C57 C58 C58B 177.9(11) . . . .
C61 C57 C58 C58A -177.4(11) . . . .
C49 C48 C47 Sm3 -67.7(7) . . . .
C49 C48 C47 C52 173.3(9) . . . .
C49 C48 C47 C51 -1.7(11) . . . .
C53 C48 C47 Sm3 115.2(8) . . . .
C53 C48 C47 C52 -3.8(15) . . . .
C53 C48 C47 C51 -178.9(8) . . . .
C53 C48 C49 Sm3 -114.2(9) . . . .
C53 C48 C49 C54 0.0(15) . . . .
C53 C48 C49 C50 177.1(8) . . . .
C55 C50 C49 Sm3 123.6(8) . . . .
C55 C50 C49 C48 -166.9(7) . . . .
C55 C50 C49 C54 10.4(14) . . . .
C59A C59 C58 Sm3 116.1(10) . . . .
C59A C59 C58 C57 -175.9(10) . . . .
C59A C59 C58 C58B 6.2(15) . . . .
C59A C59 C60 Sm3 -117.6(15) . . . .
C59A C59 C60 C61 173.5(15) . . . .
C59A C59 C60 C60A 3(2) . . . .
C60A C60 C61 Sm3 -123.6(14) . . . .
C60A C60 C61 C57 169.3(13) . . . .
C60A C60 C61 C61B -9(2) . . . .
C63B C62B C66B Sm4 -67.9(2) . . . .
C63B C62B C66B C65B 0.0 . . . .
C63B C62B C66B C71B 180.0 . . . .
C62B C63B C64B Sm4 69.3(2) . . . .
C62B C63B C64B C65B 0.0 . . . .
C62B C63B C64B C69B 180.0 . . . .
C62B C66B C65B Sm4 -67.7(2) . . . .
C62B C66B C65B C64B 0.0 . . . .
C62B C66B C65B C70B 180.0 . . . .
C66B C65B C64B Sm4 -68.6(2) . . . .
C66B C65B C64B C63B 0.0 . . . .
C66B C65B C64B C69B 180.0 . . . .
C64B C63B C62B Sm4 -68.8(2) . . . .
C64B C63B C62B C66B 0.0 . . . .
C64B C63B C62B C67B 180.0 . . . .
C68B C63B C62B Sm4 111.2(2) . . . .
C68B C63B C62B C66B 180.0 . . . .
C68B C63B C62B C67B 0.0 . . . .
C68B C63B C64B Sm4 -110.7(2) . . . .
C68B C63B C64B C65B 180.0 . . . .
C68B C63B C64B C69B 0.0 . . . .
C67B C62B C66B Sm4 112.1(2) . . . .
C67B C62B C66B C65B 180.0 . . . .
C67B C62B C66B C71B 0.0 . . . .
C71B C66B C65B Sm4 112.3(2) . . . .
C71B C66B C65B C64B 180.0 . . . .
C71B C66B C65B C70B 0.0 . . . .
C70B C65B C64B Sm4 111.4(2) . . . .
C70B C65B C64B C63B 180.0 . . . .
C70B C65B C64B C69B 0.0 . . . .
C85B O4 C82 C83B -18.7(16) . . . .
C85B C84B C83B C82 -24(4) . . . .
C83B C84B C85B O4 12(3) . . . .
C72B C73B C74B Sm4 67.2(3) . . . .
C72B C73B C74B C75B 0.0 . . . .
C72B C73B C74B C79B 180.0 . . . .
C73B C72B C76B Sm4 -70.0(3) . . . .
C73B C72B C76B C75B 0.0 . . . .
C73B C72B C76B C81B 180.0 . . . .
C73B C74B C75B Sm4 65.1(3) . . . .
C73B C74B C75B C76B 0.0 . . . .
C73B C74B C75B C80B 180.0 . . . .
C74B C75B C76B Sm4 66.8(3) . . . .
C74B C75B C76B C72B 0.0 . . . .
C74B C75B C76B C81B 180.0 . . . .
C76B C72B C73B Sm4 70.3(3) . . . .
C76B C72B C73B C74B 0.0 . . . .
C76B C72B C73B C78B 180.0 . . . .
C77B C72B C73B Sm4 -109.7(3) . . . .
C77B C72B C73B C74B 180.0 . . . .
C77B C72B C73B C78B 0.0 . . . .
C77B C72B C76B Sm4 110.0(3) . . . .
C77B C72B C76B C75B 180.0 . . . .
C77B C72B C76B C81B 0.0 . . . .
C78B C73B C74B Sm4 -112.8(3) . . . .
C78B C73B C74B C75B 180.0 . . . .
C78B C73B C74B C79B 0.0 . . . .
C79B C74B C75B Sm4 -114.9(3) . . . .
C79B C74B C75B C76B 180.0 . . . .
C79B C74B C75B C80B 0.0 . . . .
C80B C75B C76B Sm4 -113.2(3) . . . .
C80B C75B C76B C72B 180.0 . . . .
C80B C75B C76B C81B 0.0 . . . .
C57B C57 C58 Sm3 -116.6(9) . . . .
C57B C57 C58 C59 173.7(9) . . . .
C57B C57 C58 C58B -8.8(17) . . . .
C57B C57 C61 Sm3 119.0(14) . . . .
C57B C57 C61 C60 -172.9(12) . . . .
C57B C57 C61 C61B 5.9(19) . . . .
C10B C5 C4 Sm1 115.9(10) . . . .
C10B C5 C4 C3 -176.8(10) . . . .
C10B C5 C4 C9A -3.3(13) . . . .
C85A O4 C82 C83A 34.3(15) . . . .
C57A C57 C58 Sm3 -115.2(15) . . . .
C57A C57 C58 C59 175.2(14) . . . .
C57A C57 C58 C58A -3(2) . . . .
C57A C57 C61 Sm3 114.2(11) . . . .
C57A C57 C61 C60 -177.7(11) . . . .
C57A C57 C61 C61A 9(2) . . . .
C27B C22 C21 Sm2 118.7(9) . . . .
C27B C22 C21 C25 -173.0(10) . . . .
C27B C22 C21 C26B 3.4(15) . . . .
C27B C22 C23 Sm2 -121.0(13) . . . .
C27B C22 C23 C24 170.5(13) . . . .
C27B C22 C23 C28B -7.7(18) . . . .
C75A C76A C72A Sm4 67.4(2) . . . .
C75A C76A C72A C73A 0.0 . . . .
C75A C76A C72A C0AA 180.0 . . . .
C76A C75A C74A Sm4 -71.1(2) . . . .
C76A C75A C74A C73A 0.0 . . . .
C76A C75A C74A C79A 180.0 . . . .
C76A C72A C73A Sm4 67.8(2) . . . .
C76A C72A C73A C74A 0.0 . . . .
C76A C72A C73A C78A 180.0 . . . .
C72A C73A C74A Sm4 70.0(2) . . . .
C72A C73A C74A C75A 0.0 . . . .
C72A C73A C74A C79A 180.0 . . . .
C74A C75A C76A Sm4 69.4(2) . . . .
C74A C75A C76A C72A 0.0 . . . .
C74A C75A C76A C81A 180.0 . . . .
C80A C75A C76A Sm4 -110.6(2) . . . .
C80A C75A C76A C72A 180.0 . . . .
C80A C75A C76A C81A 0.0 . . . .
C80A C75A C74A Sm4 108.9(2) . . . .
C80A C75A C74A C73A 180.0 . . . .
C80A C75A C74A C79A 0.0 . . . .
C81A C76A C72A Sm4 -112.6(2) . . . .
C81A C76A C72A C73A 180.0 . . . .
C81A C76A C72A C0AA 0.0 . . . .
C0AA C72A C73A Sm4 -112.2(2) . . . .
C0AA C72A C73A C74A 180.0 . . . .
C0AA C72A C73A C78A 0.0 . . . .
C78A C73A C74A Sm4 -110.0(2) . . . .
C78A C73A C74A C75A 180.0 . . . .
C78A C73A C74A C79A 0.0 . . . .
C12A C13A C14A Sm1 67.1(2) . . . .
C12A C13A C14A C15A 0.0 . . . .
C12A C13A C14A C19A 180.0 . . . .
C13A C12A C11A Sm1 -70.2(2) . . . .
C13A C12A C11A C15A 0.0 . . . .
C13A C12A C11A C16A 180.0 . . . .
C13A C14A C15A Sm1 69.1(2) . . . .
C13A C14A C15A C11A 0.0 . . . .
C13A C14A C15A C20A 180.0 . . . .
C14A C15A C11A Sm1 71.1(2) . . . .
C14A C15A C11A C12A 0.0 . . . .
C14A C15A C11A C16A 180.0 . . . .
C11A C12A C13A Sm1 67.8(2) . . . .
C11A C12A C13A C14A 0.0 . . . .
C11A C12A C13A C18A 180.0 . . . .
C17A C12A C13A Sm1 -112.2(2) . . . .
C17A C12A C13A C14A 180.0 . . . .
C17A C12A C13A C18A 0.0 . . . .
C17A C12A C11A Sm1 109.8(2) . . . .
C17A C12A C11A C15A 180.0 . . . .
C17A C12A C11A C16A 0.0 . . . .
C18A C13A C14A Sm1 -112.9(2) . . . .
C18A C13A C14A C15A 180.0 . . . .
C18A C13A C14A C19A 0.0 . . . .
C19A C14A C15A Sm1 -110.9(2) . . . .
C19A C14A C15A C11A 180.0 . . . .
C19A C14A C15A C20A 0.0 . . . .
C20A C15A C11A Sm1 -108.9(2) . . . .
C20A C15A C11A C12A 180.0 . . . .
C20A C15A C11A C16A 0.0 . . . .
C59B C59 C58 Sm3 120.0(11) . . . .
C59B C59 C58 C57 -172.0(10) . . . .
C59B C59 C58 C58A 5(2) . . . .
C59B C59 C60 Sm3 -118.9(8) . . . .
C59B C59 C60 C61 172.2(9) . . . .
C59B C59 C60 C60B 1.7(16) . . . .
C6B C45 C5 Sm1 115.3(10) . . . .
C6B C45 C5 C4 -176.5(11) . . . .
C6B C45 C5 C10B -2.3(17) . . . .
C7A C2 C45 Sm1 115.6(17) . . . .
C7A C2 C45 C5 -175.9(17) . . . .
C7A C2 C45 C6B 0(2) . . . .
C63A C62A C66A Sm4 -70.1(3) . . . .
C63A C62A C66A C65A 0.0 . . . .
C63A C62A C66A C71A 180.0 . . . .
C62A C63A C64A Sm4 67.7(3) . . . .
C62A C63A C64A C65A 0.0 . . . .
C62A C63A C64A C69A 180.0 . . . .
C62A C66A C65A Sm4 -66.9(3) . . . .
C62A C66A C65A C64A 0.0 . . . .
C62A C66A C65A C70A 180.0 . . . .
C66A C65A C64A Sm4 -65.5(3) . . . .
C66A C65A C64A C63A 0.0 . . . .
C66A C65A C64A C69A 180.0 . . . .
C64A C63A C62A Sm4 -70.6(3) . . . .
C64A C63A C62A C66A 0.0 . . . .
C64A C63A C62A C67A 180.0 . . . .
C68A C63A C62A Sm4 109.4(3) . . . .
C68A C63A C62A C66A 180.0 . . . .
C68A C63A C62A C67A 0.0 . . . .
C68A C63A C64A Sm4 -112.3(3) . . . .
C68A C63A C64A C65A 180.0 . . . .
C68A C63A C64A C69A 0.0 . . . .
C67A C62A C66A Sm4 109.9(3) . . . .
C67A C62A C66A C65A 180.0 . . . .
C67A C62A C66A C71A 0.0 . . . .
C71A C66A C65A Sm4 113.1(3) . . . .
C71A C66A C65A C64A 180.0 . . . .
C71A C66A C65A C70A 0.0 . . . .
C70A C65A C64A Sm4 114.5(3) . . . .
C70A C65A C64A C63A 180.0 . . . .
C70A C65A C64A C69A 0.0 . . . .
C8A C3 C2 Sm1 118.2(11) . . . .
C8A C3 C2 C45 -174.5(10) . . . .
C8A C3 C2 C7A 3.5(18) . . . .
C8A C3 C4 Sm1 -116.7(9) . . . .
C8A C3 C4 C5 175.5(9) . . . .
C8A C3 C4 C9A 3.4(15) . . . .
C29A C24 C23 Sm2 113.0(9) . . . .
C29A C24 C23 C22 -179.7(9) . . . .
C29A C24 C23 C28B -1.8(18) . . . .
C30B C25 C24 Sm2 118.9(14) . . . .
C30B C25 C24 C23 -172.9(13) . . . .
C30B C25 C24 C29A 5(2) . . . .
C26B C21 C25 Sm2 117.4(16) . . . .
C26B C21 C25 C24 -174.9(14) . . . .
C26B C21 C25 C30B 0(2) . . . .
C60B C60 C61 Sm3 -118.5(9) . . . .
C60B C60 C61 C57 174.4(9) . . . .
C60B C60 C61 C61A -11.3(16) . . . .
