#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:50:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046704.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_7046704
loop_
_publ_author_name
'Xémard, Mathieu'
'Cordier, Marie'
'Louyriac, Elisa'
'Maron, Laurent'
'Clavaguéra, Carine'
'Nocton, Grégory'
_publ_section_title
;
 Small molecule activation with divalent samarium triflate: a synergistic
 effort to cleave O₂.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9226
_journal_page_last               9230
_journal_paper_doi               10.1039/c8dt02196a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C56 H96 F24 O36 S8 Sm4, 2(C4 H8 O)'
_chemical_formula_sum            'C64 H112 F24 O38 S8 Sm4'
_chemical_formula_weight         2803.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-15 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.673(2)
_cell_angle_beta                 114.423(2)
_cell_angle_gamma                101.168(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0196(8)
_cell_length_b                   14.5677(8)
_cell_length_c                   15.4211(9)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      26.5519
_cell_measurement_theta_min      2.3694
_cell_volume                     2559.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86507
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.751
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         14501
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+3.7649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11012
_reflns_number_total             14501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02196a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7046702--7046705.cif.'
_cod_database_code               7046704
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.785
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.36897(2) 0.32784(2) 0.71644(2) 0.02162(4) Uani 1 1 d . . . . .
Sm2 Sm -0.01330(2) 0.08328(2) 0.35620(2) 0.01925(4) Uani 1 1 d . . . . .
S1 S 0.19370(7) 0.34900(6) 0.44355(6) 0.02426(16) Uani 1 1 d . . . . .
S2 S 0.04231(7) 0.18217(5) 0.62168(5) 0.02134(15) Uani 1 1 d . . . . .
S3 S 0.25859(6) 0.06471(5) 0.58512(6) 0.02240(15) Uani 1 1 d . . . . .
S4 S 0.51710(8) 0.28068(7) 0.92908(6) 0.0346(2) Uani 1 1 d . . . . .
F1 F 0.0468(2) 0.45032(18) 0.3657(2) 0.0661(8) Uani 1 1 d . . . . .
F2 F 0.0535(2) 0.41550(19) 0.4996(2) 0.0600(7) Uani 1 1 d . . . . .
F3 F 0.1924(2) 0.52369(16) 0.5002(2) 0.0609(7) Uani 1 1 d . . . . .
F4A F -0.0697(16) 0.3147(13) 0.6047(13) 0.053(3) Uani 0.58(5) 1 d . . P A 1
F5A F -0.002(2) 0.2723(16) 0.7452(16) 0.053(3) Uani 0.58(5) 1 d . . P A 1
F6A F -0.1563(10) 0.1858(6) 0.6262(11) 0.051(3) Uani 0.58(5) 1 d . . P A 1
F4B F -0.020(4) 0.3414(16) 0.6271(15) 0.070(5) Uani 0.42(5) 1 d . . P A 2
F5B F -0.031(3) 0.272(2) 0.736(2) 0.052(4) Uani 0.42(5) 1 d . . P A 2
F6B F -0.1568(13) 0.214(3) 0.589(3) 0.096(13) Uani 0.42(5) 1 d . . P A 2
F7 F 0.3215(3) -0.0824(2) 0.5341(3) 0.1163(16) Uani 1 1 d . . . . .
F8 F 0.4470(2) 0.0076(2) 0.6659(2) 0.0672(8) Uani 1 1 d . . . . .
F9 F 0.4212(3) 0.0492(3) 0.5326(2) 0.0842(10) Uani 1 1 d . . . . .
F10 F 0.5485(3) 0.1105(2) 0.9464(2) 0.0819(10) Uani 1 1 d . . . . .
F11 F 0.7046(2) 0.2192(2) 0.9847(2) 0.0792(9) Uani 1 1 d . . . . .
F12 F 0.5836(3) 0.1666(2) 0.8343(2) 0.0862(11) Uani 1 1 d . . . . .
O1 O 0.1010(2) 0.26319(16) 0.39052(17) 0.0285(5) Uani 1 1 d . . . . .
O2 O 0.2629(2) 0.34828(19) 0.54401(18) 0.0405(6) Uani 1 1 d . . . . .
O3 O 0.2587(3) 0.38531(19) 0.3939(2) 0.0468(7) Uani 1 1 d . . . . .
O4 O -0.0054(3) 0.1631(2) 0.51781(18) 0.0474(7) Uani 1 1 d . . . . .
O5 O 0.1541(2) 0.24805(19) 0.6721(2) 0.0467(7) Uani 1 1 d . . . . .
O6 O 0.0267(2) 0.09887(17) 0.66167(19) 0.0375(6) Uani 1 1 d . . . . .
O7 O 0.2068(2) 0.0099(2) 0.6346(2) 0.0525(8) Uani 1 1 d . . . . .
O8 O 0.3315(2) 0.15719(19) 0.6391(2) 0.0528(8) Uani 1 1 d . . . . .
O9 O 0.1822(2) 0.0623(2) 0.4866(2) 0.0490(7) Uani 1 1 d . . . . .
O10 O 0.3968(2) 0.2361(2) 0.8624(2) 0.0475(7) Uani 1 1 d . . . . .
O11 O 0.5419(3) 0.3020(2) 1.0292(2) 0.0600(9) Uani 1 1 d . . . . .
O12 O 0.5660(2) 0.35625(19) 0.89261(19) 0.0405(6) Uani 1 1 d . . . . .
O13 O 0.5383(2) 0.3272(2) 0.6683(2) 0.0482(7) Uani 1 1 d D . . . .
O14 O 0.4732(2) 0.50539(18) 0.73357(19) 0.0427(7) Uani 1 1 d . . . . .
O15 O 0.3034(2) 0.43439(18) 0.81655(18) 0.0384(6) Uani 1 1 d . . . . .
O16 O -0.1794(2) 0.1680(2) 0.2782(2) 0.0432(7) Uani 1 1 d . . . . .
O17 O 0.1329(2) 0.07494(17) 0.27918(17) 0.0307(5) Uani 1 1 d . . . . .
O18 O -0.1248(2) 0.00963(18) 0.17169(16) 0.0336(6) Uani 1 1 d . . . . .
C1 C 0.1171(4) 0.4395(3) 0.4524(3) 0.0430(9) Uani 1 1 d . . . . .
C2 C -0.0508(3) 0.2476(3) 0.6479(3) 0.0388(9) Uani 1 1 d . . . . .
C3 C 0.3671(3) 0.0059(3) 0.5783(3) 0.0386(9) Uani 1 1 d . . . . .
C4 C 0.5920(4) 0.1891(3) 0.9228(3) 0.0520(11) Uani 1 1 d . . . . .
C5A C 0.5134(12) 0.3029(10) 0.5672(8) 0.035(3) Uani 0.54(2) 1 d . . P B 1
H5A H 0.486183 0.353378 0.532159 0.042 Uiso 0.54(2) 1 calc R U P B 1
H5B H 0.453260 0.241502 0.534794 0.042 Uiso 0.54(2) 1 calc R U P B 1
C6A C 0.6305(11) 0.2952(14) 0.5711(10) 0.059(4) Uani 0.54(2) 1 d . . P B 1
H6A H 0.638444 0.309842 0.512526 0.071 Uiso 0.54(2) 1 calc R U P B 1
H6B H 0.644606 0.231811 0.581298 0.071 Uiso 0.54(2) 1 calc R U P B 1
C7A C 0.7181(13) 0.3832(12) 0.6718(12) 0.054(4) Uani 0.54(2) 1 d . . P B 1
H7A H 0.796212 0.371970 0.706580 0.065 Uiso 0.54(2) 1 calc R U P B 1
H7B H 0.727041 0.446924 0.654460 0.065 Uiso 0.54(2) 1 calc R U P B 1
C8A C 0.6595(9) 0.3752(17) 0.7245(10) 0.065(5) Uani 0.54(2) 1 d . . P B 1
H8A H 0.666422 0.439810 0.756866 0.078 Uiso 0.54(2) 1 calc R U P B 1
H8B H 0.695286 0.339726 0.775814 0.078 Uiso 0.54(2) 1 calc R U P B 1
C5B C 0.5378(19) 0.2885(14) 0.5778(11) 0.069(8) Uani 0.46(2) 1 d D . P B 2
H5C H 0.467008 0.293138 0.521629 0.083 Uiso 0.46(2) 1 calc R U P B 2
H5D H 0.539345 0.220575 0.574419 0.083 Uiso 0.46(2) 1 calc R U P B 2
C6B C 0.6420(12) 0.3455(16) 0.5774(11) 0.059(4) Uani 0.46(2) 1 d D . P B 2
H6C H 0.633633 0.409240 0.563505 0.071 Uiso 0.46(2) 1 calc R U P B 2
H6D H 0.663636 0.312836 0.530560 0.071 Uiso 0.46(2) 1 calc R U P B 2
C7B C 0.7246(16) 0.351(3) 0.6774(11) 0.099(10) Uani 0.46(2) 1 d D . P B 2
H7C H 0.760141 0.296592 0.682136 0.119 Uiso 0.46(2) 1 calc R U P B 2
H7D H 0.787642 0.411074 0.700631 0.119 Uiso 0.46(2) 1 calc R U P B 2
C8B C 0.6612(6) 0.349(2) 0.7357(11) 0.075(8) Uani 0.46(2) 1 d D . P B 2
H8C H 0.685513 0.412129 0.779411 0.090 Uiso 0.46(2) 1 calc R U P B 2
H8D H 0.676629 0.300053 0.775891 0.090 Uiso 0.46(2) 1 calc R U P B 2
C9 C 0.4881(5) 0.5479(3) 0.6584(3) 0.0579(13) Uani 1 1 d . . . . .
H9A H 0.410946 0.544269 0.604659 0.070 Uiso 1 1 calc R U . . .
H9B H 0.530716 0.513333 0.632049 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5546(4) 0.6482(3) 0.6999(4) 0.0532(12) Uani 1 1 d . . . . .
H10A H 0.504293 0.691453 0.673790 0.064 Uiso 1 1 calc R U . . .
H10B H 0.621745 0.663057 0.684279 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5957(5) 0.6593(4) 0.8068(4) 0.0739(16) Uani 1 1 d . . . . .
H11A H 0.682139 0.678287 0.840769 0.089 Uiso 1 1 calc R U . . .
H11B H 0.566316 0.709156 0.830627 0.089 Uiso 1 1 calc R U . . .
C12 C 0.5514(5) 0.5683(3) 0.8254(3) 0.0666(15) Uani 1 1 d . . . . .
H12A H 0.616844 0.540800 0.861397 0.080 Uiso 1 1 calc R U . . .
H12B H 0.509505 0.576804 0.865242 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2365(5) 0.4983(3) 0.7730(4) 0.0583(13) Uani 1 1 d . . . . .
H13A H 0.173987 0.465580 0.707754 0.070 Uiso 1 1 calc R U . . .
H13B H 0.287173 0.553957 0.765635 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1850(4) 0.5301(4) 0.8351(3) 0.0654(15) Uani 1 1 d . . . . .
H14A H 0.099548 0.519264 0.796994 0.079 Uiso 1 1 calc R U . . .
H14B H 0.219781 0.599026 0.864089 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2114(4) 0.4722(4) 0.9122(3) 0.0554(12) Uani 1 1 d . . . . .
H15A H 0.237020 0.512641 0.976642 0.066 Uiso 1 1 calc R U . . .
H15B H 0.141902 0.420346 0.898487 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3063(5) 0.4328(4) 0.9091(3) 0.0637(14) Uani 1 1 d . . . . .
H16A H 0.382617 0.471679 0.960647 0.076 Uiso 1 1 calc R U . . .
H16B H 0.295260 0.366499 0.919991 0.076 Uiso 1 1 calc R U . . .
C17 C -0.1760(4) 0.2593(3) 0.3256(4) 0.0613(14) Uani 1 1 d . . . . .
H17A H -0.157540 0.310066 0.292119 0.074 Uiso 1 1 calc R U . . .
H17B H -0.116005 0.275116 0.394173 0.074 Uiso 1 1 calc R U . . .
C18 C -0.2952(5) 0.2501(4) 0.3200(5) 0.0775(17) Uani 1 1 d . . . . .
H18A H -0.314885 0.312455 0.319323 0.093 Uiso 1 1 calc R U . . .
H18B H -0.301187 0.224396 0.375292 0.093 Uiso 1 1 calc R U . . .
C19 C -0.3735(4) 0.1805(4) 0.2243(4) 0.0649(14) Uani 1 1 d . . . . .
H19A H -0.440674 0.139236 0.228533 0.078 Uiso 1 1 calc R U . . .
H19B H -0.403576 0.215247 0.170954 0.078 Uiso 1 1 calc R U . . .
C20 C -0.2989(4) 0.1222(4) 0.2072(3) 0.0586(13) Uani 1 1 d . . . . .
H20A H -0.322699 0.056135 0.215374 0.070 Uiso 1 1 calc R U . . .
H20B H -0.306339 0.119923 0.140399 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2436(3) 0.1436(3) 0.3115(3) 0.0429(10) Uani 1 1 d . . . . .
H21A H 0.279522 0.166522 0.382783 0.051 Uiso 1 1 calc R U . . .
H21B H 0.232968 0.199143 0.279698 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3202(3) 0.0937(3) 0.2841(3) 0.0448(10) Uani 1 1 d . . . . .
H22A H 0.400879 0.110978 0.337011 0.054 Uiso 1 1 calc R U . . .
H22B H 0.322488 0.110169 0.224032 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2627(4) -0.0111(3) 0.2682(3) 0.0430(9) Uani 1 1 d . . . . .
H23A H 0.277720 -0.050011 0.220551 0.052 Uiso 1 1 calc R U . . .
H23B H 0.290261 -0.034520 0.329897 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1354(3) -0.0130(3) 0.2293(3) 0.0372(8) Uani 1 1 d . . . . .
H24A H 0.100267 -0.016328 0.158238 0.045 Uiso 1 1 calc R U . . .
H24B H 0.091935 -0.068657 0.243201 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1205(4) 0.0579(3) 0.0954(3) 0.0443(10) Uani 1 1 d . . . . .
H25A H -0.038813 0.081417 0.105998 0.053 Uiso 1 1 calc R U . . .
H25B H -0.155189 0.112902 0.093529 0.053 Uiso 1 1 calc R U . . .
C26 C -0.1896(5) -0.0146(4) 0.0028(3) 0.0748(17) Uani 1 1 d . . . . .
H26A H -0.230524 0.015489 -0.051899 0.090 Uiso 1 1 calc R U . . .
H26B H -0.138724 -0.048384 -0.013347 0.090 Uiso 1 1 calc R U . . .
C27 C -0.2745(5) -0.0812(4) 0.0246(3) 0.0837(19) Uani 1 1 d . . . . .
H27A H -0.300352 -0.145715 -0.016504 0.100 Uiso 1 1 calc R U . . .
H27B H -0.343743 -0.056962 0.014409 0.100 Uiso 1 1 calc R U . . .
C28 C -0.2052(4) -0.0827(3) 0.1294(3) 0.0588(14) Uani 1 1 d . . . . .
H28A H -0.257095 -0.094902 0.161551 0.071 Uiso 1 1 calc R U . . .
H28B H -0.162871 -0.133162 0.136095 0.071 Uiso 1 1 calc R U . . .
O19 O 0.0738(5) 0.2427(3) 0.0750(4) 0.1171(18) Uani 1 1 d . . . . .
C29A C 0.0747(12) 0.3129(11) 0.1383(11) 0.079(2) Uani 0.630(12) 1 d . U P C -1
H29A H 0.151371 0.331981 0.196359 0.095 Uiso 0.630(12) 1 calc R U P C -1
H29B H 0.013702 0.290136 0.159427 0.095 Uiso 0.630(12) 1 calc R U P C -1
C30A C 0.0524(11) 0.3966(9) 0.0917(8) 0.0784(19) Uani 0.630(12) 1 d . U P C -1
H30A H 0.125180 0.436198 0.094754 0.094 Uiso 0.630(12) 1 calc R U P C -1
H30B H 0.019920 0.436677 0.124010 0.094 Uiso 0.630(12) 1 calc R U P C -1
C31A C -0.0359(10) 0.3524(9) -0.0131(9) 0.0800(19) Uani 0.630(12) 1 d . U P C
-1
H31A H -0.116887 0.346459 -0.022106 0.096 Uiso 0.630(12) 1 calc R U P C -1
H31B H -0.021786 0.390546 -0.058685 0.096 Uiso 0.630(12) 1 calc R U P C -1
C32A C -0.0127(13) 0.2551(9) -0.0270(8) 0.081(2) Uani 0.630(12) 1 d . U P C -1
H32A H 0.022035 0.251273 -0.073046 0.098 Uiso 0.630(12) 1 calc R U P C -1
H32B H -0.086501 0.204124 -0.053258 0.098 Uiso 0.630(12) 1 calc R U P C -1
C29B C 0.037(2) 0.3165(18) 0.1267(18) 0.079(2) Uani 0.370(12) 1 d D U P C 2
H29C H -0.032730 0.286796 0.135256 0.094 Uiso 0.370(12) 1 calc R U P C 2
H29D H 0.101017 0.351064 0.190484 0.094 Uiso 0.370(12) 1 calc R U P C 2
C30B C 0.010(2) 0.3778(15) 0.0562(15) 0.0797(18) Uani 0.370(12) 1 d D U P C 2
H30C H 0.080702 0.427324 0.067476 0.096 Uiso 0.370(12) 1 calc R U P C 2
H30D H -0.050701 0.408977 0.056957 0.096 Uiso 0.370(12) 1 calc R U P C 2
C31B C -0.0337(18) 0.3068(18) -0.0375(15) 0.078(2) Uani 0.370(12) 1 d . U P C 2
H31C H -0.113419 0.267000 -0.056754 0.094 Uiso 0.370(12) 1 calc R U P C 2
H31D H -0.033350 0.339054 -0.090978 0.094 Uiso 0.370(12) 1 calc R U P C 2
C32B C 0.053(2) 0.2494(14) -0.0106(14) 0.079(3) Uani 0.370(12) 1 d . U P C 2
H32C H 0.020430 0.185571 -0.053801 0.094 Uiso 0.370(12) 1 calc R U P C 2
H32D H 0.124769 0.281988 -0.014342 0.094 Uiso 0.370(12) 1 calc R U P C 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'
F F 0.0171 0.0103 '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
O8 Sm1 O2 84.26(10) . .
O8 Sm1 O5 73.94(9) . .
O2 Sm1 O5 77.22(10) . .
O8 Sm1 O15 141.90(9) . .
O2 Sm1 O15 105.11(9) . .
O5 Sm1 O15 72.47(9) . .
O8 Sm1 O13 75.39(9) . .
O2 Sm1 O13 82.87(9) . .
O5 Sm1 O13 144.76(9) . .
O15 Sm1 O13 141.61(9) . .
O8 Sm1 O14 145.77(10) . .
O2 Sm1 O14 80.17(8) . .
O5 Sm1 O14 130.64(9) . .
O15 Sm1 O14 72.03(9) . .
O13 Sm1 O14 72.57(9) . .
O8 Sm1 O10 76.69(11) . .
O2 Sm1 O10 153.34(8) . .
O5 Sm1 O10 79.66(9) . .
O15 Sm1 O10 80.09(9) . .
O13 Sm1 O10 109.58(10) . .
O14 Sm1 O10 125.59(8) . .
O8 Sm1 O12 104.23(9) . .
O2 Sm1 O12 153.70(8) . .
O5 Sm1 O12 128.93(9) . .
O15 Sm1 O12 83.70(9) . .
O13 Sm1 O12 75.54(9) . .
O14 Sm1 O12 79.16(8) . .
O10 Sm1 O12 51.62(8) . .
O8 Sm1 S4 89.60(8) . .
O2 Sm1 S4 172.91(7) . .
O5 Sm1 S4 104.50(7) . .
O15 Sm1 S4 81.91(6) . .
O13 Sm1 S4 92.17(7) . .
O14 Sm1 S4 103.22(6) . .
O10 Sm1 S4 25.62(6) . .
O12 Sm1 S4 26.03(5) . .
O18 Sm2 O4 151.68(9) . .
O18 Sm2 O6 73.18(8) . 2_556
O4 Sm2 O6 114.66(8) . 2_556
O18 Sm2 O9 129.64(9) . .
O4 Sm2 O9 77.31(9) . .
O6 Sm2 O9 72.31(9) 2_556 .
O18 Sm2 O16 72.04(9) . .
O4 Sm2 O16 83.30(9) . .
O6 Sm2 O16 128.67(9) 2_556 .
O9 Sm2 O16 156.61(10) . .
O18 Sm2 O1 112.11(7) . .
O4 Sm2 O1 74.13(8) . .
O6 Sm2 O1 152.64(8) 2_556 .
O9 Sm2 O1 85.43(9) . .
O16 Sm2 O1 76.70(8) . .
O18 Sm2 O17 68.84(8) . .
O4 Sm2 O17 137.73(9) . .
O6 Sm2 O17 80.74(8) 2_556 .
O9 Sm2 O17 70.33(8) . .
O16 Sm2 O17 118.83(8) . .
O1 Sm2 O17 76.83(7) . .
O18 Sm2 O7 85.41(9) . 2_556
O4 Sm2 O7 73.17(10) . 2_556
O6 Sm2 O7 70.07(9) 2_556 2_556
O9 Sm2 O7 115.07(9) . 2_556
O16 Sm2 O7 70.61(9) . 2_556
O1 Sm2 O7 135.73(9) . 2_556
O17 Sm2 O7 145.72(9) . 2_556
O3 S1 O2 114.83(18) . .
O3 S1 O1 115.22(16) . .
O2 S1 O1 114.40(15) . .
O3 S1 C1 104.17(19) . .
O2 S1 C1 102.01(18) . .
O1 S1 C1 103.94(17) . .
O5 S2 O6 115.39(18) . .
O5 S2 O4 115.78(19) . .
O6 S2 O4 113.96(16) . .
O5 S2 C2 102.15(17) . .
O6 S2 C2 102.72(18) . .
O4 S2 C2 104.35(18) . .
O7 S3 O9 114.74(18) . .
O7 S3 O8 115.2(2) . .
O9 S3 O8 114.6(2) . .
O7 S3 C3 104.83(19) . .
O9 S3 C3 104.68(18) . .
O8 S3 C3 100.46(17) . .
O11 S4 O10 115.8(2) . .
O11 S4 O12 116.24(19) . .
O10 S4 O12 110.78(15) . .
O11 S4 C4 104.0(2) . .
O10 S4 C4 104.0(2) . .
O12 S4 C4 104.3(2) . .
O11 S4 Sm1 143.21(15) . .
O10 S4 Sm1 53.05(11) . .
O12 S4 Sm1 57.82(11) . .
C4 S4 Sm1 112.67(15) . .
S1 O1 Sm2 156.58(14) . .
S1 O2 Sm1 173.31(17) . .
S2 O4 Sm2 151.63(18) . .
S2 O5 Sm1 158.41(17) . .
S2 O6 Sm2 145.96(15) . 2_556
S3 O7 Sm2 149.18(17) . 2_556
S3 O8 Sm1 153.97(17) . .
S3 O9 Sm2 150.54(18) . .
S4 O10 Sm1 101.33(13) . .
S4 O12 Sm1 96.15(12) . .
C8A O13 C5A 109.4(8) . .
C5B O13 C8B 102.1(13) . .
C8A O13 Sm1 127.7(6) . .
C5A O13 Sm1 120.2(6) . .
C5B O13 Sm1 131.4(8) . .
C8B O13 Sm1 125.4(8) . .
C9 O14 C12 108.1(3) . .
C9 O14 Sm1 126.2(2) . .
C12 O14 Sm1 123.7(2) . .
C16 O15 C13 108.2(3) . .
C16 O15 Sm1 130.8(2) . .
C13 O15 Sm1 120.2(2) . .
C17 O16 C20 108.7(3) . .
C17 O16 Sm2 121.4(2) . .
C20 O16 Sm2 126.4(3) . .
C24 O17 C21 109.0(3) . .
C24 O17 Sm2 122.84(19) . .
C21 O17 Sm2 124.1(2) . .
C28 O18 C25 109.4(3) . .
C28 O18 Sm2 125.4(2) . .
C25 O18 Sm2 125.1(2) . .
F1 C1 F3 107.7(3) . .
F1 C1 F2 108.2(4) . .
F3 C1 F2 108.0(3) . .
F1 C1 S1 111.3(3) . .
F3 C1 S1 110.8(3) . .
F2 C1 S1 110.8(3) . .
F6B C2 F5B 115.1(18) . .
F4A C2 F5A 114.8(16) . .
F4A C2 F6A 108.5(6) . .
F5A C2 F6A 102.6(10) . .
F6B C2 F4B 103.8(16) . .
F5B C2 F4B 99.3(17) . .
F4A C2 S2 115.2(6) . .
F6B C2 S2 112.1(6) . .
F5B C2 S2 118.8(12) . .
F5A C2 S2 105.3(10) . .
F6A C2 S2 109.7(5) . .
F4B C2 S2 105.0(13) . .
F7 C3 F9 108.0(4) . .
F7 C3 F8 107.5(4) . .
F9 C3 F8 107.1(3) . .
F7 C3 S3 112.3(3) . .
F9 C3 S3 111.2(3) . .
F8 C3 S3 110.6(3) . .
F12 C4 F11 108.0(4) . .
F12 C4 F10 108.7(4) . .
F11 C4 F10 106.9(4) . .
F12 C4 S4 111.0(3) . .
F11 C4 S4 110.7(3) . .
F10 C4 S4 111.3(4) . .
O13 C5A C6A 103.7(11) . .
O13 C5A H5A 111.0 . .
C6A C5A H5A 111.0 . .
O13 C5A H5B 111.0 . .
C6A C5A H5B 111.0 . .
H5A C5A H5B 109.0 . .
C5A C6A C7A 97.4(11) . .
C5A C6A H6A 112.3 . .
C7A C6A H6A 112.3 . .
C5A C6A H6B 112.3 . .
C7A C6A H6B 112.3 . .
H6A C6A H6B 109.9 . .
C8A C7A C6A 102.2(12) . .
C8A C7A H7A 111.3 . .
C6A C7A H7A 111.3 . .
C8A C7A H7B 111.3 . .
C6A C7A H7B 111.3 . .
H7A C7A H7B 109.2 . .
C7A C8A O13 113.2(12) . .
C7A C8A H8A 108.9 . .
O13 C8A H8A 108.9 . .
C7A C8A H8B 108.9 . .
O13 C8A H8B 108.9 . .
H8A C8A H8B 107.8 . .
O13 C5B C6B 105.9(10) . .
O13 C5B H5C 110.5 . .
C6B C5B H5C 110.5 . .
O13 C5B H5D 110.5 . .
C6B C5B H5D 110.5 . .
H5C C5B H5D 108.7 . .
C5B C6B C7B 99.2(18) . .
C5B C6B H6C 111.9 . .
C7B C6B H6C 111.9 . .
C5B C6B H6D 111.9 . .
C7B C6B H6D 111.9 . .
H6C C6B H6D 109.6 . .
C8B C7B C6B 107.7(14) . .
C8B C7B H7C 110.2 . .
C6B C7B H7C 110.2 . .
C8B C7B H7D 110.2 . .
C6B C7B H7D 110.2 . .
H7C C7B H7D 108.5 . .
C7B C8B O13 106.6(13) . .
C7B C8B H8C 110.4 . .
O13 C8B H8C 110.4 . .
C7B C8B H8D 110.4 . .
O13 C8B H8D 110.4 . .
H8C C8B H8D 108.6 . .
O14 C9 C10 108.4(4) . .
O14 C9 H9A 110.0 . .
C10 C9 H9A 110.0 . .
O14 C9 H9B 110.0 . .
C10 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
C9 C10 C11 105.8(4) . .
C9 C10 H10A 110.6 . .
C11 C10 H10A 110.6 . .
C9 C10 H10B 110.6 . .
C11 C10 H10B 110.6 . .
H10A C10 H10B 108.7 . .
C12 C11 C10 107.5(4) . .
C12 C11 H11A 110.2 . .
C10 C11 H11A 110.2 . .
C12 C11 H11B 110.2 . .
C10 C11 H11B 110.2 . .
H11A C11 H11B 108.5 . .
O14 C12 C11 108.5(4) . .
O14 C12 H12A 110.0 . .
C11 C12 H12A 110.0 . .
O14 C12 H12B 110.0 . .
C11 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
O15 C13 C14 108.9(4) . .
O15 C13 H13A 109.9 . .
C14 C13 H13A 109.9 . .
O15 C13 H13B 109.9 . .
C14 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
C13 C14 C15 105.8(4) . .
C13 C14 H14A 110.6 . .
C15 C14 H14A 110.6 . .
C13 C14 H14B 110.6 . .
C15 C14 H14B 110.6 . .
H14A C14 H14B 108.7 . .
C16 C15 C14 104.7(4) . .
C16 C15 H15A 110.8 . .
C14 C15 H15A 110.8 . .
C16 C15 H15B 110.8 . .
C14 C15 H15B 110.8 . .
H15A C15 H15B 108.9 . .
O15 C16 C15 108.0(4) . .
O15 C16 H16A 110.1 . .
C15 C16 H16A 110.1 . .
O15 C16 H16B 110.1 . .
C15 C16 H16B 110.1 . .
H16A C16 H16B 108.4 . .
O16 C17 C18 105.7(4) . .
O16 C17 H17A 110.6 . .
C18 C17 H17A 110.6 . .
O16 C17 H17B 110.6 . .
C18 C17 H17B 110.6 . .
H17A C17 H17B 108.7 . .
C17 C18 C19 102.8(5) . .
C17 C18 H18A 111.2 . .
C19 C18 H18A 111.2 . .
C17 C18 H18B 111.2 . .
C19 C18 H18B 111.2 . .
H18A C18 H18B 109.1 . .
C20 C19 C18 105.7(4) . .
C20 C19 H19A 110.6 . .
C18 C19 H19A 110.6 . .
C20 C19 H19B 110.6 . .
C18 C19 H19B 110.6 . .
H19A C19 H19B 108.7 . .
O16 C20 C19 106.8(4) . .
O16 C20 H20A 110.4 . .
C19 C20 H20A 110.4 . .
O16 C20 H20B 110.4 . .
C19 C20 H20B 110.4 . .
H20A C20 H20B 108.6 . .
O17 C21 C22 107.0(3) . .
O17 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
O17 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.6 . .
C21 C22 C23 103.8(3) . .
C21 C22 H22A 111.0 . .
C23 C22 H22A 111.0 . .
C21 C22 H22B 111.0 . .
C23 C22 H22B 111.0 . .
H22A C22 H22B 109.0 . .
C24 C23 C22 102.5(3) . .
C24 C23 H23A 111.3 . .
C22 C23 H23A 111.3 . .
C24 C23 H23B 111.3 . .
C22 C23 H23B 111.3 . .
H23A C23 H23B 109.2 . .
O17 C24 C23 105.1(3) . .
O17 C24 H24A 110.7 . .
C23 C24 H24A 110.7 . .
O17 C24 H24B 110.7 . .
C23 C24 H24B 110.7 . .
H24A C24 H24B 108.8 . .
O18 C25 C26 105.9(4) . .
O18 C25 H25A 110.5 . .
C26 C25 H25A 110.5 . .
O18 C25 H25B 110.5 . .
C26 C25 H25B 110.5 . .
H25A C25 H25B 108.7 . .
C27 C26 C25 103.3(4) . .
C27 C26 H26A 111.1 . .
C25 C26 H26A 111.1 . .
C27 C26 H26B 111.1 . .
C25 C26 H26B 111.1 . .
H26A C26 H26B 109.1 . .
C26 C27 C28 103.0(4) . .
C26 C27 H27A 111.2 . .
C28 C27 H27A 111.2 . .
C26 C27 H27B 111.2 . .
C28 C27 H27B 111.2 . .
H27A C27 H27B 109.1 . .
O18 C28 C27 105.8(4) . .
O18 C28 H28A 110.6 . .
C27 C28 H28A 110.6 . .
O18 C28 H28B 110.6 . .
C27 C28 H28B 110.6 . .
H28A C28 H28B 108.7 . .
C32B O19 C29B 114.3(12) . .
C29A O19 C32A 104.9(8) . .
O19 C29A C30A 109.7(11) . .
O19 C29A H29A 109.7 . .
C30A C29A H29A 109.7 . .
O19 C29A H29B 109.7 . .
C30A C29A H29B 109.7 . .
H29A C29A H29B 108.2 . .
C29A C30A C31A 104.3(10) . .
C29A C30A H30A 110.9 . .
C31A C30A H30A 110.9 . .
C29A C30A H30B 110.9 . .
C31A C30A H30B 110.9 . .
H30A C30A H30B 108.9 . .
C32A C31A C30A 102.3(10) . .
C32A C31A H31A 111.3 . .
C30A C31A H31A 111.3 . .
C32A C31A H31B 111.3 . .
C30A C31A H31B 111.3 . .
H31A C31A H31B 109.2 . .
C31A C32A O19 107.1(8) . .
C31A C32A H32A 110.3 . .
O19 C32A H32A 110.3 . .
C31A C32A H32B 110.3 . .
O19 C32A H32B 110.3 . .
H32A C32A H32B 108.5 . .
C30B C29B O19 99.2(17) . .
C30B C29B H29C 111.9 . .
O19 C29B H29C 111.9 . .
C30B C29B H29D 111.9 . .
O19 C29B H29D 111.9 . .
H29C C29B H29D 109.6 . .
C29B C30B C31B 101.2(18) . .
C29B C30B H30C 111.5 . .
C31B C30B H30C 111.5 . .
C29B C30B H30D 111.5 . .
C31B C30B H30D 111.5 . .
H30C C30B H30D 109.3 . .
C32B C31B C30B 101.6(16) . .
C32B C31B H31C 111.4 . .
C30B C31B H31C 111.4 . .
C32B C31B H31D 111.4 . .
C30B C31B H31D 111.4 . .
H31C C31B H31D 109.3 . .
O19 C32B C31B 104.1(15) . .
O19 C32B H32C 110.9 . .
C31B C32B H32C 110.9 . .
O19 C32B H32D 110.9 . .
C31B C32B H32D 110.9 . .
H32C C32B H32D 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O8 2.511(3) .
Sm1 O2 2.519(2) .
Sm1 O5 2.578(2) .
Sm1 O15 2.579(2) .
Sm1 O13 2.602(3) .
Sm1 O14 2.609(2) .
Sm1 O10 2.663(3) .
Sm1 O12 2.781(3) .
Sm1 S4 3.2670(9) .
Sm2 O18 2.595(2) .
Sm2 O4 2.597(2) .
Sm2 O6 2.604(2) 2_556
Sm2 O9 2.609(2) .
Sm2 O16 2.612(2) .
Sm2 O1 2.632(2) .
Sm2 O17 2.642(2) .
Sm2 O7 2.687(3) 2_556
S1 O3 1.423(3) .
S1 O2 1.437(2) .
S1 O1 1.444(2) .
S1 C1 1.827(4) .
S2 O5 1.421(3) .
S2 O6 1.432(2) .
S2 O4 1.432(3) .
S2 C2 1.822(4) .
S3 O7 1.418(3) .
S3 O9 1.423(3) .
S3 O8 1.428(3) .
S3 C3 1.821(4) .
S4 O11 1.427(3) .
S4 O10 1.441(3) .
S4 O12 1.442(3) .
S4 C4 1.815(5) .
F1 C1 1.317(5) .
F2 C1 1.332(5) .
F3 C1 1.329(4) .
F4A C2 1.244(11) .
F5A C2 1.34(2) .
F6A C2 1.374(9) .
F4B C2 1.45(2) .
F5B C2 1.28(3) .
F6B C2 1.259(12) .
F7 C3 1.291(5) .
F8 C3 1.315(5) .
F9 C3 1.311(5) .
F10 C4 1.330(5) .
F11 C4 1.329(5) .
F12 C4 1.325(5) .
O13 C8A 1.432(12) .
O13 C5A 1.445(10) .
O13 C5B 1.449(4) .
O13 C8B 1.450(4) .
O14 C9 1.431(5) .
O14 C12 1.439(5) .
O15 C16 1.415(5) .
O15 C13 1.425(5) .
O16 C17 1.437(5) .
O16 C20 1.452(5) .
O17 C24 1.440(4) .
O17 C21 1.440(4) .
O18 C28 1.431(4) .
O18 C25 1.444(4) .
C5A C6A 1.527(15) .
C5A H5A 0.9900 .
C5A H5B 0.9900 .
C6A C7A 1.712(19) .
C6A H6A 0.9900 .
C6A H6B 0.9900 .
C7A C8A 1.323(14) .
C7A H7A 0.9900 .
C7A H7B 0.9900 .
C8A H8A 0.9900 .
C8A H8B 0.9900 .
C5B C6B 1.450(4) .
C5B H5C 0.9900 .
C5B H5D 0.9900 .
C6B C7B 1.451(4) .
C6B H6C 0.9900 .
C6B H6D 0.9900 .
C7B C8B 1.449(4) .
C7B H7C 0.9900 .
C7B H7D 0.9900 .
C8B H8C 0.9900 .
C8B H8D 0.9900 .
C9 C10 1.470(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.489(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.444(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.464(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.489(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.475(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.497(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.519(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.491(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.507(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.510(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.505(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.495(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.494(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.496(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
O19 C32B 1.250(18) .
O19 C29A 1.337(15) .
O19 C29B 1.54(3) .
O19 C32A 1.563(14) .
C29A C30A 1.491(14) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A C31A 1.523(14) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A C32A 1.520(15) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C29B C30B 1.450(4) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B C31B 1.51(3) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B C32B 1.48(3) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O3 S1 O1 Sm2 118.9(4) .
O2 S1 O1 Sm2 -17.4(4) .
C1 S1 O1 Sm2 -127.8(4) .
O5 S2 O4 Sm2 74.8(4) .
O6 S2 O4 Sm2 -62.6(4) .
C2 S2 O4 Sm2 -173.9(4) .
O6 S2 O5 Sm1 91.2(5) .
O4 S2 O5 Sm1 -45.5(6) .
C2 S2 O5 Sm1 -158.2(5) .
O5 S2 O6 Sm2 -104.5(3) 2_556
O4 S2 O6 Sm2 33.1(4) 2_556
C2 S2 O6 Sm2 145.3(3) 2_556
O9 S3 O7 Sm2 -16.4(5) 2_556
O8 S3 O7 Sm2 120.0(4) 2_556
C3 S3 O7 Sm2 -130.6(4) 2_556
O7 S3 O8 Sm1 -71.8(5) .
O9 S3 O8 Sm1 64.6(5) .
C3 S3 O8 Sm1 176.2(5) .
O7 S3 O9 Sm2 53.1(4) .
O8 S3 O9 Sm2 -83.5(4) .
C3 S3 O9 Sm2 167.4(4) .
O11 S4 O10 Sm1 138.57(17) .
O12 S4 O10 Sm1 3.5(2) .
C4 S4 O10 Sm1 -108.05(18) .
O11 S4 O12 Sm1 -138.14(17) .
O10 S4 O12 Sm1 -3.30(19) .
C4 S4 O12 Sm1 108.02(17) .
O3 S1 C1 F1 60.8(3) .
O2 S1 C1 F1 -179.5(3) .
O1 S1 C1 F1 -60.3(3) .
O3 S1 C1 F3 -59.0(3) .
O2 S1 C1 F3 60.8(3) .
O1 S1 C1 F3 180.0(3) .
O3 S1 C1 F2 -178.8(3) .
O2 S1 C1 F2 -59.0(3) .
O1 S1 C1 F2 60.2(3) .
O5 S2 C2 F4A 72.9(12) .
O6 S2 C2 F4A -167.2(12) .
O4 S2 C2 F4A -48.0(12) .
O5 S2 C2 F6B 161(3) .
O6 S2 C2 F6B -79(3) .
O4 S2 C2 F6B 40(3) .
O5 S2 C2 F5B -61.0(18) .
O6 S2 C2 F5B 58.9(18) .
O4 S2 C2 F5B 178.1(18) .
O5 S2 C2 F5A -54.6(11) .
O6 S2 C2 F5A 65.2(11) .
O4 S2 C2 F5A -175.6(11) .
O5 S2 C2 F6A -164.4(7) .
O6 S2 C2 F6A -44.5(7) .
O4 S2 C2 F6A 74.7(7) .
O5 S2 C2 F4B 48.7(12) .
O6 S2 C2 F4B 168.6(12) .
O4 S2 C2 F4B -72.2(12) .
O7 S3 C3 F7 58.1(4) .
O9 S3 C3 F7 -63.0(4) .
O8 S3 C3 F7 177.9(4) .
O7 S3 C3 F9 179.2(3) .
O9 S3 C3 F9 58.1(3) .
O8 S3 C3 F9 -61.0(3) .
O7 S3 C3 F8 -61.9(3) .
O9 S3 C3 F8 176.9(3) .
O8 S3 C3 F8 57.8(3) .
O11 S4 C4 F12 -175.6(4) .
O10 S4 C4 F12 62.9(4) .
O12 S4 C4 F12 -53.3(4) .
Sm1 S4 C4 F12 7.4(4) .
O11 S4 C4 F11 -55.6(4) .
O10 S4 C4 F11 -177.2(3) .
O12 S4 C4 F11 66.7(4) .
Sm1 S4 C4 F11 127.4(3) .
O11 S4 C4 F10 63.2(4) .
O10 S4 C4 F10 -58.4(3) .
O12 S4 C4 F10 -174.5(3) .
Sm1 S4 C4 F10 -113.8(3) .
C8A O13 C5A C6A 26(2) .
Sm1 O13 C5A C6A -171.2(10) .
O13 C5A C6A C7A -34.5(15) .
C5A C6A C7A C8A 34.2(16) .
C6A C7A C8A O13 -20.8(19) .
C5A O13 C8A C7A -2(2) .
Sm1 O13 C8A C7A -162.5(11) .
C8B O13 C5B C6B -38(3) .
Sm1 O13 C5B C6B 153.4(13) .
O13 C5B C6B C7B 43(3) .
C5B C6B C7B C8B -31(4) .
C6B C7B C8B O13 9(3) .
C5B O13 C8B C7B 18(2) .
Sm1 O13 C8B C7B -173.4(16) .
C12 O14 C9 C10 -13.7(6) .
Sm1 O14 C9 C10 -178.2(3) .
O14 C9 C10 C11 9.2(6) .
C9 C10 C11 C12 -1.3(7) .
C9 O14 C12 C11 12.9(6) .
Sm1 O14 C12 C11 177.9(4) .
C10 C11 C12 O14 -7.0(7) .
C16 O15 C13 C14 -6.2(6) .
Sm1 O15 C13 C14 164.9(3) .
O15 C13 C14 C15 -7.3(6) .
C13 C14 C15 C16 17.2(6) .
C13 O15 C16 C15 17.5(6) .
Sm1 O15 C16 C15 -152.4(3) .
C14 C15 C16 O15 -21.5(6) .
C20 O16 C17 C18 26.9(5) .
Sm2 O16 C17 C18 -133.3(4) .
O16 C17 C18 C19 -32.3(5) .
C17 C18 C19 C20 26.0(6) .
C17 O16 C20 C19 -10.0(5) .
Sm2 O16 C20 C19 149.0(3) .
C18 C19 C20 O16 -10.6(5) .
C24 O17 C21 C22 -2.7(4) .
Sm2 O17 C21 C22 155.2(3) .
O17 C21 C22 C23 -19.2(5) .
C21 C22 C23 C24 32.6(4) .
C21 O17 C24 C23 23.7(4) .
Sm2 O17 C24 C23 -134.5(2) .
C22 C23 C24 O17 -34.8(4) .
C28 O18 C25 C26 -8.1(5) .
Sm2 O18 C25 C26 175.3(3) .
O18 C25 C26 C27 27.2(6) .
C25 C26 C27 C28 -35.2(6) .
C25 O18 C28 C27 -14.4(6) .
Sm2 O18 C28 C27 162.2(3) .
C26 C27 C28 O18 31.0(6) .
C32A O19 C29A C30A -30.2(11) .
O19 C29A C30A C31A 36.6(12) .
C29A C30A C31A C32A -25.0(11) .
C30A C31A C32A O19 8.5(11) .
C29A O19 C32A C31A 13.0(11) .
C32B O19 C29B C30B -10(2) .
O19 C29B C30B C31B 32.3(18) .
C29B C30B C31B C32B -44(2) .
C29B O19 C32B C31B -18(2) .
C30B C31B C32B O19 38(2) .
