#------------------------------------------------------------------------------
#$Date: 2021-03-09 04:13:21 +0200 (Tue, 09 Mar 2021) $
#$Revision: 262899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560950.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_1560950
loop_
_publ_author_name
'Xu, Chaoran'
'Qiao, Jianglin'
'Dong, Shunxi'
'Zhou, Yuqiao'
'Liu, Xiaohua'
'Feng, Xiaoming'
_publ_section_title
;
 Asymmetric synthesis of dihydro-1,3-dioxepines by Rh(II)/Sm(III) relay
 catalytic three-component tandem [4+3]-cycloaddition
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01019K
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety
'2(C39 H60 N4 O4 Sm), 6(C F3 O3 S), 4(C3 H8 O)'
_chemical_formula_sum            'C96 H152 F18 N8 O30 S6 Sm2'
_chemical_formula_weight         2733.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.416(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2756(3)
_cell_length_b                   18.6968(5)
_cell_length_c                   36.0442(9)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      2.66
_cell_volume                     7596.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      151(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            170469
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        66.250
_diffrn_reflns_theta_max         66.250
_diffrn_reflns_theta_min         3.407
_exptl_absorpt_coefficient_mu    7.214
_exptl_absorpt_correction_T_max  0.5414
_exptl_absorpt_correction_T_min  0.2033
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       flake
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.121(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1472
_refine_ls_number_reflns         25054
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0983P)²+5.8854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                23587
_reflns_number_total             25054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01019k2.cif
_cod_data_source_block           ktf013
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1560950
_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   0.190
_shelx_estimated_absorpt_t_max   0.589
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Sm1A Sm 0.40749(3) 0.54308(2) 0.93872(2) 0.03479(12) Uani 1 1 d . . . . .
O1A O 0.2758(6) 0.4744(4) 0.90482(18) 0.0488(15) Uani 1 1 d . . . . .
O2A O 0.4315(6) 0.5686(4) 0.87392(18) 0.0455(14) Uani 1 1 d . . . . .
O3A O 0.5511(6) 0.4564(3) 0.93579(19) 0.0458(15) Uani 1 1 d . . . . .
O4A O 0.3642(5) 0.4541(3) 0.98501(17) 0.0391(13) Uani 1 1 d . . . . .
N1A N 0.2397(7) 0.4634(5) 0.8683(2) 0.0475(18) Uani 1 1 d . . . . .
N2A N 0.4134(7) 0.5692(5) 0.8115(2) 0.0486(19) Uani 1 1 d D . . . .
H2AN H 0.376(9) 0.563(7) 0.7898(17) 0.058 Uiso 1 1 d D U . . .
N3A N 0.5623(7) 0.3870(4) 0.9495(2) 0.0451(17) Uani 1 1 d . . . . .
N4A N 0.3861(7) 0.3772(4) 1.0324(2) 0.0429(17) Uani 1 1 d D . . . .
H4AN H 0.444(7) 0.355(6) 1.045(3) 0.051 Uiso 1 1 d D U . . .
C1A C 0.3043(9) 0.4046(7) 0.8509(3) 0.057(3) Uani 1 1 d . . . . .
H1AA H 0.389819 0.416572 0.851371 0.069 Uiso 1 1 calc R U . . .
H1AB H 0.278004 0.401398 0.824495 0.069 Uiso 1 1 calc R U . . .
C2A C 0.2893(11) 0.3327(7) 0.8683(3) 0.061(3) Uani 1 1 d . . . . .
H2AA H 0.226434 0.305983 0.854566 0.074 Uiso 1 1 calc R U . . .
H2AB H 0.263719 0.338867 0.894177 0.074 Uiso 1 1 calc DR U . . .
C3A C 0.4080(13) 0.2880(8) 0.8683(3) 0.074(3) Uani 1 1 d . . . . .
H3AA H 0.392647 0.240133 0.878919 0.088 Uiso 1 1 calc R U . . .
H3AB H 0.432125 0.281086 0.842301 0.088 Uiso 1 1 calc R U . . .
C4A C 0.5067(13) 0.3217(8) 0.8894(3) 0.071(3) Uani 1 1 d . . . . .
H4AA H 0.527573 0.367194 0.877178 0.085 Uiso 1 1 calc R U . . .
H4AB H 0.576832 0.289906 0.888606 0.085 Uiso 1 1 calc R U . . .
C5A C 0.4788(10) 0.3370(5) 0.9303(3) 0.049(2) Uani 1 1 d . . . . .
H5AA H 0.397805 0.357176 0.931337 0.059 Uiso 1 1 calc DR U . . .
H5AB H 0.479059 0.291157 0.943998 0.059 Uiso 1 1 calc R U . . .
C11A C 0.1060(9) 0.4507(7) 0.8673(3) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.082757 0.418234 0.887607 0.073 Uiso 1 1 calc R U . . .
H11B H 0.079399 0.429880 0.843281 0.073 Uiso 1 1 calc R U . . .
C12A C 0.0540(9) 0.5253(8) 0.8726(3) 0.070(4) Uani 1 1 d . . . . .
H12A H 0.030370 0.532223 0.898626 0.084 Uiso 1 1 calc R U . . .
H12B H -0.016677 0.532183 0.856125 0.084 Uiso 1 1 calc R U . . .
C13A C 0.1551(9) 0.5798(7) 0.8623(3) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.126242 0.615550 0.843969 0.071 Uiso 1 1 calc R U . . .
H13B H 0.187029 0.604832 0.884610 0.071 Uiso 1 1 calc R U . . .
C14A C 0.2466(7) 0.5311(6) 0.8460(3) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.219893 0.519703 0.820008 0.056 Uiso 1 1 calc R U . . .
C15A C 0.3746(8) 0.5584(5) 0.8446(2) 0.042(2) Uani 1 1 d . . . . .
C21A C 0.5305(10) 0.5975(6) 0.8046(3) 0.052(2) Uani 1 1 d . . . . .
C22A C 0.5311(11) 0.6692(7) 0.7911(3) 0.064(3) Uani 1 1 d . . . . .
C23A C 0.6462(14) 0.6950(9) 0.7830(4) 0.075(3) Uani 1 1 d . . . . .
H23A H 0.653791 0.743318 0.775317 0.091 Uiso 1 1 calc R U . . .
C24A C 0.7434(18) 0.6554(10) 0.7856(4) 0.096(6) Uani 1 1 d . . . . .
H24A H 0.817035 0.675207 0.778480 0.115 Uiso 1 1 calc R U . . .
C25A C 0.7398(11) 0.5836(9) 0.7988(3) 0.072(4) Uani 1 1 d . . . . .
H25A H 0.810174 0.555805 0.800723 0.087 Uiso 1 1 calc R U . . .
C26A C 0.6305(9) 0.5550(6) 0.8088(2) 0.052(3) Uani 1 1 d . . . . .
C27A C 0.4244(15) 0.7156(8) 0.7871(4) 0.082(4) Uani 1 1 d . . . . .
H27A H 0.357542 0.691093 0.799617 0.098 Uiso 1 1 calc R U . . .
C28A C 0.390(2) 0.7242(13) 0.7467(5) 0.123(8) Uani 1 1 d . . . . .
H28A H 0.364702 0.677925 0.736481 0.184 Uiso 1 1 calc R U . . .
H28B H 0.457895 0.742000 0.733056 0.184 Uiso 1 1 calc R U . . .
H28C H 0.324197 0.758457 0.744279 0.184 Uiso 1 1 calc R U . . .
C29A C 0.4416(19) 0.7891(11) 0.8052(6) 0.108(6) Uani 1 1 d . . . . .
H29A H 0.466221 0.782897 0.831243 0.162 Uiso 1 1 calc R U . . .
H29B H 0.366670 0.815634 0.803759 0.162 Uiso 1 1 calc R U . . .
H29C H 0.502724 0.815649 0.792126 0.162 Uiso 1 1 calc R U . . .
C30A C 0.6215(8) 0.4789(6) 0.8229(3) 0.049(2) Uani 1 1 d . . . . .
H30A H 0.564377 0.478699 0.843631 0.059 Uiso 1 1 calc R U . . .
C31A C 0.5735(11) 0.4283(7) 0.7929(3) 0.059(3) Uani 1 1 d . . . . .
H31A H 0.498789 0.447330 0.782451 0.088 Uiso 1 1 calc R U . . .
H31B H 0.559378 0.381125 0.803724 0.088 Uiso 1 1 calc R U . . .
H31C H 0.631346 0.424030 0.773145 0.088 Uiso 1 1 calc R U . . .
C32A C 0.7393(11) 0.4496(9) 0.8379(4) 0.072(3) Uani 1 1 d . . . . .
H32A H 0.767918 0.479452 0.858563 0.109 Uiso 1 1 calc R U . . .
H32B H 0.797522 0.449939 0.818157 0.109 Uiso 1 1 calc R U . . .
H32C H 0.728041 0.400437 0.846599 0.109 Uiso 1 1 calc R U . . .
C41A C 0.6923(10) 0.3672(7) 0.9475(3) 0.061(3) Uani 1 1 d . . . . .
H41A H 0.703602 0.315010 0.950595 0.074 Uiso 1 1 calc R U . . .
H41B H 0.725201 0.382031 0.923484 0.074 Uiso 1 1 calc R U . . .
C42A C 0.7498(9) 0.4071(7) 0.9788(3) 0.061(3) Uani 1 1 d . . . . .
H42A H 0.788155 0.451081 0.969599 0.074 Uiso 1 1 calc R U . . .
H42B H 0.810865 0.377077 0.991397 0.074 Uiso 1 1 calc R U . . .
C43A C 0.6509(9) 0.4258(6) 1.0054(3) 0.052(2) Uani 1 1 d . . . . .
H43A H 0.672490 0.410908 1.031081 0.062 Uiso 1 1 calc R U . . .
H43B H 0.635014 0.477909 1.005254 0.062 Uiso 1 1 calc R U . . .
C44A C 0.5450(8) 0.3850(6) 0.9910(3) 0.045(2) Uani 1 1 d . . . . .
H44A H 0.554844 0.334169 0.999170 0.054 Uiso 1 1 calc R U . . .
C45A C 0.4245(7) 0.4089(4) 1.0021(2) 0.0361(18) Uani 1 1 d . . . . .
C51A C 0.2748(8) 0.3965(6) 1.0496(2) 0.0450(19) Uani 1 1 d . . . . .
C52A C 0.1678(9) 0.3687(5) 1.0343(3) 0.050(2) Uani 1 1 d . . . . .
C53A C 0.0649(11) 0.3883(7) 1.0504(3) 0.065(3) Uani 1 1 d . . . . .
H53A H -0.008054 0.370937 1.040163 0.078 Uiso 1 1 calc R U . . .
C54A C 0.0627(11) 0.4323(9) 1.0809(4) 0.075(4) Uani 1 1 d . . . . .
H54A H -0.010465 0.443991 1.091906 0.089 Uiso 1 1 calc R U . . .
C55A C 0.1678(12) 0.4594(8) 1.0952(3) 0.072(3) Uani 1 1 d . . . . .
H55A H 0.165172 0.490962 1.115819 0.086 Uiso 1 1 calc R U . . .
C56A C 0.2794(9) 0.4421(6) 1.0806(3) 0.052(2) Uani 1 1 d . . . . .
C57A C 0.1651(9) 0.3182(6) 1.0016(3) 0.057(3) Uani 1 1 d . . . . .
H57A H 0.248286 0.303296 0.996445 0.068 Uiso 1 1 calc R U . . .
C58A C 0.1117(12) 0.3558(7) 0.9664(4) 0.070(3) Uani 1 1 d . . . . .
H58A H 0.109444 0.321949 0.945617 0.105 Uiso 1 1 calc R U . . .
H58B H 0.161040 0.396943 0.960074 0.105 Uiso 1 1 calc R U . . .
H58C H 0.031003 0.372058 0.971353 0.105 Uiso 1 1 calc R U . . .
C59A C 0.0928(14) 0.2522(7) 1.0087(5) 0.083(4) Uani 1 1 d . . . . .
H59A H 0.113823 0.233031 1.033319 0.124 Uiso 1 1 calc R U . . .
H59B H 0.109233 0.216115 0.989783 0.124 Uiso 1 1 calc R U . . .
H59C H 0.008269 0.264366 1.007655 0.124 Uiso 1 1 calc R U . . .
C60A C 0.3907(12) 0.4697(8) 1.0965(3) 0.070(3) Uani 1 1 d . . . . .
H60A H 0.447945 0.473410 1.075875 0.084 Uiso 1 1 calc R U . . .
C61A C 0.3871(14) 0.5405(9) 1.1149(4) 0.080(3) Uani 1 1 d . . . . .
H61A H 0.355069 0.576096 1.097384 0.120 Uiso 1 1 calc R U . . .
H61B H 0.467488 0.554391 1.122921 0.120 Uiso 1 1 calc R U . . .
H61C H 0.336265 0.537854 1.136522 0.120 Uiso 1 1 calc R U . . .
C62A C 0.4434(18) 0.4137(8) 1.1252(4) 0.097(6) Uani 1 1 d . . . . .
H62A H 0.442687 0.365991 1.113954 0.145 Uiso 1 1 calc R U . . .
H62B H 0.395134 0.413325 1.147458 0.145 Uiso 1 1 calc R U . . .
H62C H 0.525096 0.427012 1.132061 0.145 Uiso 1 1 calc R U . . .
Sm1B Sm 0.41348(4) 0.39513(3) 0.56339(2) 0.04055(13) Uani 1 1 d . . . . .
O1B O 0.2541(6) 0.4345(4) 0.59555(19) 0.0541(17) Uani 1 1 d . . . . .
O2B O 0.4598(6) 0.3866(4) 0.62869(18) 0.0516(16) Uani 1 1 d . . . . .
O3B O 0.5082(7) 0.5038(4) 0.5728(2) 0.0566(18) Uani 1 1 d . . . . .
O4B O 0.3433(6) 0.4776(4) 0.51588(18) 0.0462(14) Uani 1 1 d . . . . .
N1B N 0.2208(8) 0.4436(5) 0.6319(2) 0.053(2) Uani 1 1 d . . . . .
N2B N 0.4539(7) 0.3829(5) 0.6914(2) 0.0492(19) Uani 1 1 d D . . . .
H2BN H 0.415(8) 0.377(2) 0.7119(19) 0.059 Uiso 1 1 d D U . . .
N3B N 0.5035(9) 0.5700(5) 0.5559(2) 0.054(2) Uani 1 1 d . . . . .
N4B N 0.3432(8) 0.5551(5) 0.4681(3) 0.056(2) Uani 1 1 d D . . . .
H4BN H 0.390(10) 0.584(6) 0.455(3) 0.068 Uiso 1 1 d D U . . .
C1B C 0.2573(11) 0.5161(7) 0.6463(3) 0.063(3) Uani 1 1 d . . . . .
H1BA H 0.344772 0.520130 0.645563 0.076 Uiso 1 1 calc R U . . .
H1BB H 0.234112 0.520306 0.672481 0.076 Uiso 1 1 calc R U . . .
C2B C 0.2011(12) 0.5782(8) 0.6238(4) 0.073(3) Uani 1 1 d . . . . .
H2BA H 0.122991 0.590455 0.634036 0.088 Uiso 1 1 calc R U . . .
H2BB H 0.188734 0.563526 0.597640 0.088 Uiso 1 1 calc DR U . . .
C3B C 0.2853(16) 0.6458(8) 0.6259(4) 0.086(4) Uani 1 1 d . . . . .
H3BA H 0.245380 0.685989 0.612816 0.104 Uiso 1 1 calc R U . . .
H3BB H 0.296622 0.659762 0.652230 0.104 Uiso 1 1 calc R U . . .
C4B C 0.4048(13) 0.6347(7) 0.6095(4) 0.071(3) Uani 1 1 d . . . . .
H4BA H 0.447402 0.596713 0.623507 0.085 Uiso 1 1 calc R U . . .
H4BB H 0.451463 0.679384 0.612141 0.085 Uiso 1 1 calc R U . . .
C5B C 0.3971(10) 0.6141(7) 0.5689(3) 0.059(3) Uani 1 1 d . . . . .
H5BA H 0.391018 0.658213 0.553757 0.071 Uiso 1 1 calc R U . . .
H5BB H 0.323615 0.586119 0.564367 0.071 Uiso 1 1 calc DR U . . .
C11B C 0.0903(9) 0.4285(7) 0.6329(3) 0.057(3) Uani 1 1 d . . . . .
H11C H 0.048615 0.447788 0.610535 0.069 Uiso 1 1 calc R U . . .
H11D H 0.055077 0.449551 0.655260 0.069 Uiso 1 1 calc R U . . .
C12B C 0.0840(10) 0.3461(8) 0.6338(3) 0.066(3) Uani 1 1 d . . . . .
H12C H 0.027661 0.330114 0.652703 0.079 Uiso 1 1 calc R U . . .
H12D H 0.057082 0.327394 0.609305 0.079 Uiso 1 1 calc R U . . .
C13B C 0.2096(11) 0.3193(7) 0.6435(3) 0.062(3) Uani 1 1 d . . . . .
H13C H 0.208657 0.282061 0.663014 0.074 Uiso 1 1 calc R U . . .
H13D H 0.249090 0.300067 0.621371 0.074 Uiso 1 1 calc R U . . .
C14B C 0.2694(8) 0.3874(6) 0.6575(2) 0.048(2) Uani 1 1 d . . . . .
H14B H 0.242248 0.397591 0.683124 0.057 Uiso 1 1 calc R U . . .
C15B C 0.4051(9) 0.3851(6) 0.6581(3) 0.047(2) Uani 1 1 d . . . . .
C21B C 0.5801(5) 0.3795(5) 0.6986(2) 0.059(3) Uani 1 1 d G . . . .
C22B C 0.6270(7) 0.3162(4) 0.7129(2) 0.073(3) Uani 1 1 d G . . . .
C23B C 0.7469(8) 0.3121(5) 0.7227(3) 0.098(6) Uani 1 1 d G . . . .
H23B H 0.778959 0.268879 0.732493 0.117 Uiso 1 1 calc R U . . .
C24B C 0.8198(5) 0.3713(7) 0.7182(3) 0.101(6) Uani 1 1 d G . . . .
H24B H 0.901683 0.368453 0.724848 0.121 Uiso 1 1 calc R U . . .
C25B C 0.7729(7) 0.4345(6) 0.7039(3) 0.095(6) Uani 1 1 d G . . . .
H25B H 0.822674 0.474971 0.700760 0.114 Uiso 1 1 calc R U . . .
C26B C 0.6530(7) 0.4387(4) 0.6941(2) 0.080(4) Uani 1 1 d G . . . .
C27B C 0.5451(17) 0.2523(10) 0.7176(5) 0.096(5) Uani 1 1 d . . . . .
H27B H 0.463135 0.270652 0.721685 0.116 Uiso 1 1 calc DR U . . .
C28B C 0.585(3) 0.2085(12) 0.7521(7) 0.149(11) Uani 1 1 d . . . . .
H28D H 0.599397 0.240837 0.773040 0.223 Uiso 1 1 calc R U . . .
H28E H 0.657312 0.182205 0.746687 0.223 Uiso 1 1 calc R U . . .
H28F H 0.521817 0.174547 0.758289 0.223 Uiso 1 1 calc R U . . .
C29B C 0.5407(18) 0.2027(14) 0.6837(6) 0.127(8) Uani 1 1 d . . . . .
H29D H 0.498505 0.226626 0.663085 0.190 Uiso 1 1 calc R U . . .
H29E H 0.499207 0.158442 0.689930 0.190 Uiso 1 1 calc R U . . .
H29F H 0.621743 0.191391 0.676362 0.190 Uiso 1 1 calc R U . . .
C30B C 0.6038(13) 0.5102(8) 0.6786(3) 0.070(3) Uani 1 1 d . . . . .
H30B H 0.552442 0.498763 0.656332 0.084 Uiso 1 1 calc R U . . .
C31B C 0.6942(14) 0.5659(10) 0.6668(4) 0.088(5) Uani 1 1 d . . . . .
H31D H 0.736996 0.548176 0.645321 0.133 Uiso 1 1 calc R U . . .
H31E H 0.750578 0.575025 0.687370 0.133 Uiso 1 1 calc R U . . .
H31F H 0.653022 0.610450 0.660105 0.133 Uiso 1 1 calc R U . . .
C32B C 0.5246(17) 0.5470(9) 0.7075(4) 0.094(5) Uani 1 1 d . . . . .
H32D H 0.480583 0.586318 0.695582 0.141 Uiso 1 1 calc R U . . .
H32E H 0.574571 0.565832 0.727843 0.141 Uiso 1 1 calc R U . . .
H32F H 0.468617 0.512063 0.717253 0.141 Uiso 1 1 calc R U . . .
C41B C 0.6214(10) 0.6055(6) 0.5625(3) 0.057(3) Uani 1 1 d . . . . .
H41C H 0.650233 0.598473 0.588400 0.069 Uiso 1 1 calc R U . . .
H41D H 0.616648 0.657413 0.557221 0.069 Uiso 1 1 calc R U . . .
C42B C 0.7009(10) 0.5683(7) 0.5356(3) 0.060(3) Uani 1 1 d . . . . .
H42C H 0.751368 0.532614 0.548732 0.072 Uiso 1 1 calc R U . . .
H42D H 0.753105 0.603426 0.523479 0.072 Uiso 1 1 calc R U . . .
C43B C 0.6187(8) 0.5303(6) 0.5057(3) 0.049(2) Uani 1 1 d . . . . .
H43C H 0.644018 0.540595 0.480178 0.059 Uiso 1 1 calc R U . . .
H43D H 0.616136 0.477905 0.509590 0.059 Uiso 1 1 calc R U . . .
C44B C 0.4986(9) 0.5657(5) 0.5139(3) 0.047(2) Uani 1 1 d . . . . .
H44B H 0.498065 0.615346 0.503557 0.057 Uiso 1 1 calc R U . . .
C45B C 0.3889(8) 0.5269(5) 0.4999(3) 0.045(2) Uani 1 1 d . . . . .
C51B C 0.2385(10) 0.5273(6) 0.4493(3) 0.061(3) Uani 1 1 d . . . . .
C52B C 0.2495(11) 0.4887(8) 0.4173(3) 0.066(3) Uani 1 1 d . . . . .
C53B C 0.1424(13) 0.4603(10) 0.4001(4) 0.084(4) Uani 1 1 d . . . . .
H53B H 0.145532 0.430508 0.378760 0.101 Uiso 1 1 calc R U . . .
C54B C 0.0381(14) 0.4773(11) 0.4152(5) 0.094(5) Uani 1 1 d . . . . .
H54B H -0.031936 0.461284 0.402563 0.113 Uiso 1 1 calc R U . . .
C55B C 0.0243(13) 0.5143(10) 0.4459(5) 0.090(5) Uani 1 1 d . . . . .
H55B H -0.052676 0.522223 0.455207 0.107 Uiso 1 1 calc R U . . .
C56B C 0.1256(11) 0.5419(9) 0.4648(4) 0.073(3) Uani 1 1 d . . . . .
C57B C 0.3726(15) 0.4784(10) 0.4002(4) 0.090(4) Uani 1 1 d . . . . .
H57B H 0.436925 0.488051 0.419087 0.108 Uiso 1 1 calc R U . . .
C58B C 0.3832(19) 0.4010(14) 0.3850(5) 0.116(6) Uani 1 1 d . . . . .
H58D H 0.465457 0.391753 0.378268 0.173 Uiso 1 1 calc R U . . .
H58E H 0.331130 0.395501 0.362989 0.173 Uiso 1 1 calc R U . . .
H58F H 0.359635 0.366937 0.404103 0.173 Uiso 1 1 calc R U . . .
C59B C 0.3816(18) 0.5286(12) 0.3685(4) 0.110(7) Uani 1 1 d . . . . .
H59D H 0.463954 0.530553 0.360508 0.165 Uiso 1 1 calc R U . . .
H59E H 0.356351 0.576396 0.376211 0.165 Uiso 1 1 calc R U . . .
H59F H 0.330388 0.512046 0.347883 0.165 Uiso 1 1 calc R U . . .
C60B C 0.1097(13) 0.5881(9) 0.4992(5) 0.089(4) Uani 1 1 d D . . . .
H60B H 0.191219 0.599834 0.508977 0.107 Uiso 0.63(3) 1 calc R U P A 1
H60C H 0.187197 0.584680 0.513230 0.107 Uiso 0.37(3) 1 calc R U P A 2
C61X C 0.049(4) 0.6589(18) 0.4912(11) 0.141(9) Uani 0.63(3) 1 d D . P A 1
H61D H 0.090248 0.683957 0.471476 0.211 Uiso 0.63(3) 1 calc R U P A 1
H61E H -0.033729 0.650197 0.483221 0.211 Uiso 0.63(3) 1 calc R U P A 1
H61F H 0.050240 0.688345 0.513706 0.211 Uiso 0.63(3) 1 calc R U P A 1
C62X C 0.050(4) 0.547(2) 0.5293(10) 0.141(9) Uani 0.63(3) 1 d D . P A 1
H62D H 0.091604 0.501929 0.533737 0.211 Uiso 0.63(3) 1 calc R U P A 1
H62E H 0.051304 0.575574 0.552218 0.211 Uiso 0.63(3) 1 calc R U P A 1
H62F H -0.032665 0.537426 0.521733 0.211 Uiso 0.63(3) 1 calc R U P A 1
C61Y C 0.109(7) 0.662(2) 0.4825(19) 0.141(9) Uani 0.37(3) 1 d D . P A 2
H61G H 0.171126 0.665524 0.464034 0.211 Uiso 0.37(3) 1 calc R U P A 2
H61H H 0.031600 0.671474 0.470559 0.211 Uiso 0.37(3) 1 calc R U P A 2
H61I H 0.124082 0.697629 0.502108 0.211 Uiso 0.37(3) 1 calc R U P A 2
C62Y C 0.018(6) 0.578(4) 0.5277(19) 0.141(9) Uani 0.37(3) 1 d D . P A 2
H62G H 0.023435 0.528723 0.537439 0.211 Uiso 0.37(3) 1 calc R U P A 2
H62H H 0.031799 0.611702 0.548077 0.211 Uiso 0.37(3) 1 calc R U P A 2
H62I H -0.060682 0.585546 0.516528 0.211 Uiso 0.37(3) 1 calc R U P A 2
S1S S 0.3250(2) 0.74397(12) 0.93793(6) 0.0432(5) Uani 1 1 d . . . . .
S2S S 0.5279(2) 0.65103(12) 1.01975(6) 0.0443(5) Uani 1 1 d . . . . .
S3S S 0.1776(3) 0.3204(3) 0.75579(9) 0.1004(15) Uani 1 1 d . . . . .
S4S S 0.1097(3) 0.5343(3) 0.74783(9) 0.0944(12) Uani 1 1 d D . . . .
S5S S 0.3947(3) 0.19235(14) 0.56399(7) 0.0529(6) Uani 1 1 d . . . . .
S6S S 0.5582(2) 0.30166(15) 0.48239(7) 0.0552(6) Uani 1 1 d . . . . .
C1S C 0.2160(10) 0.7733(6) 0.9039(3) 0.058(3) Uani 1 1 d . . . . .
C2S C 0.6629(9) 0.6210(6) 1.0435(3) 0.055(3) Uani 1 1 d . . . . .
C3S C 0.218(2) 0.2268(14) 0.7627(6) 0.126(8) Uani 1 1 d . . . . .
C4SX C 0.099(2) 0.6287(19) 0.7391(7) 0.117(3) Uani 0.333(17) 1 d D . P B 1
C4SY C 0.0591(17) 0.6214(15) 0.7341(5) 0.117(3) Uani 0.667(17) 1 d D . P B 2
C5S C 0.2809(11) 0.1492(6) 0.5928(3) 0.060(3) Uani 1 1 d . . . . .
C6S C 0.6798(11) 0.3473(8) 0.4604(4) 0.068(3) Uani 1 1 d . . . . .
F1S F 0.1126(6) 0.7378(5) 0.9081(2) 0.079(2) Uani 1 1 d . . . . .
F2S F 0.2509(7) 0.7643(6) 0.8698(2) 0.088(3) Uani 1 1 d . . . . .
F3S F 0.1902(8) 0.8430(4) 0.9082(3) 0.091(2) Uani 1 1 d . . . . .
F4S F 0.7412(5) 0.5959(4) 1.0195(2) 0.0652(16) Uani 1 1 d . . . . .
F5S F 0.7138(7) 0.6745(4) 1.0623(2) 0.076(2) Uani 1 1 d . . . . .
F6S F 0.6423(7) 0.5674(4) 1.06691(19) 0.074(2) Uani 1 1 d . . . . .
F7S F 0.109(2) 0.1933(13) 0.7691(5) 0.218(10) Uani 1 1 d . . . . .
F8S F 0.2600(12) 0.1986(9) 0.7336(4) 0.145(5) Uani 1 1 d . . . . .
F9S F 0.2913(14) 0.2201(7) 0.7918(3) 0.142(5) Uani 1 1 d . . . . .
F10X F 0.169(3) 0.6533(19) 0.7070(8) 0.117(3) Uani 0.333(17) 1 d D . P B 1
F11X F 0.145(3) 0.6717(17) 0.7716(8) 0.117(3) Uani 0.333(17) 1 d D . P B 1
F12X F -0.026(3) 0.654(2) 0.7315(8) 0.117(3) Uani 0.333(17) 1 d D . P B 1
F10Y F 0.1199(14) 0.6415(10) 0.7055(4) 0.117(3) Uani 0.667(17) 1 d D . P B 2
F11Y F 0.0783(14) 0.6655(9) 0.7619(4) 0.117(3) Uani 0.667(17) 1 d D . P B 2
F12Y F -0.0554(13) 0.6149(12) 0.7257(4) 0.117(3) Uani 0.667(17) 1 d D . P B 2
F13S F 0.3154(8) 0.1520(4) 0.62861(19) 0.083(2) Uani 1 1 d . . . . .
F14S F 0.1784(7) 0.1819(5) 0.5893(2) 0.081(2) Uani 1 1 d . . . . .
F15S F 0.2710(9) 0.0809(4) 0.5830(2) 0.087(2) Uani 1 1 d . . . . .
F16S F 0.6410(8) 0.4007(5) 0.4378(2) 0.089(2) Uani 1 1 d . . . . .
F17S F 0.7400(8) 0.2993(6) 0.4396(3) 0.100(3) Uani 1 1 d . . . . .
F18S F 0.7552(7) 0.3748(6) 0.4845(3) 0.092(3) Uani 1 1 d . . . . .
O1S O 0.3468(7) 0.6711(4) 0.9263(2) 0.066(2) Uani 1 1 d . . . . .
O2S O 0.2679(8) 0.7512(5) 0.9725(2) 0.0642(19) Uani 1 1 d D . . . .
O3S O 0.4212(6) 0.7916(5) 0.9324(2) 0.0573(17) Uani 1 1 d . . . . .
O4S O 0.4868(6) 0.5873(3) 1.00033(18) 0.0456(14) Uani 1 1 d . . . . .
O5S O 0.5711(7) 0.7067(4) 0.9951(2) 0.0505(16) Uani 1 1 d . . . . .
O6S O 0.4541(7) 0.6740(4) 1.0489(2) 0.0579(18) Uani 1 1 d . . . . .
O7S O 0.2940(9) 0.3510(7) 0.7508(3) 0.088(3) Uani 1 1 d D . . . .
O8S O 0.1209(11) 0.3433(10) 0.7898(3) 0.126(5) Uani 1 1 d . . . . .
O9S O 0.1028(12) 0.3194(13) 0.7236(3) 0.154(8) Uani 1 1 d . . . . .
O10S O 0.2384(7) 0.5436(7) 0.7525(2) 0.083(3) Uani 1 1 d D . . . .
O11S O 0.0694(9) 0.4948(9) 0.7160(3) 0.114(5) Uani 1 1 d D . . . .
O12S O 0.0425(8) 0.5238(8) 0.7798(3) 0.100(4) Uani 1 1 d D . . . .
O13S O 0.4038(6) 0.2645(4) 0.5797(2) 0.0514(16) Uani 1 1 d . . . . .
O14S O 0.3419(8) 0.1904(4) 0.5278(2) 0.0611(18) Uani 1 1 d . . . . .
O15S O 0.4964(8) 0.1497(4) 0.5693(2) 0.064(2) Uani 1 1 d . . . . .
O16S O 0.5016(7) 0.3590(4) 0.5020(2) 0.0541(16) Uani 1 1 d . . . . .
O17S O 0.6145(8) 0.2514(5) 0.5071(2) 0.070(2) Uani 1 1 d D . . . .
O18S O 0.4905(8) 0.2723(5) 0.4524(2) 0.066(2) Uani 1 1 d . . . . .
O21S O 0.2274(7) 0.5844(6) 0.9721(2) 0.076(3) Uani 1 1 d D . . . .
H21O H 0.249(11) 0.626(3) 0.980(3) 0.114 Uiso 1 1 d D U . . .
O22S O 0.5913(6) 0.6139(4) 0.9322(2) 0.0510(17) Uani 1 1 d D . . . .
H22O H 0.617(10) 0.644(6) 0.949(2) 0.077 Uiso 1 1 d D U . . .
O23S O 0.2540(7) 0.3347(4) 0.5277(2) 0.0571(17) Uani 1 1 d D . . . .
H23O H 0.258(11) 0.2894(18) 0.525(3) 0.086 Uiso 1 1 d D U . . .
O24S O 0.6185(7) 0.3485(5) 0.5693(2) 0.0600(18) Uani 1 1 d D . . . .
H24O H 0.629(12) 0.313(5) 0.554(2) 0.090 Uiso 1 1 d D U . . .
C11S C 0.1499(10) 0.5654(8) 0.9996(3) 0.067(3) Uani 1 1 d D . . . .
H11E H 0.178752 0.518414 1.009516 0.080 Uiso 1 1 calc R U . . .
C12S C 0.1576(11) 0.6163(8) 1.0310(3) 0.067(3) Uani 1 1 d . . . . .
H12E H 0.240517 0.621187 1.039433 0.101 Uiso 1 1 calc R U . . .
H12F H 0.110152 0.598445 1.051463 0.101 Uiso 1 1 calc R U . . .
H12G H 0.127175 0.663075 1.022976 0.101 Uiso 1 1 calc R U . . .
C13S C 0.0254(10) 0.5530(7) 0.9857(4) 0.071(3) Uani 1 1 d . . . . .
H13E H 0.026628 0.530943 0.961069 0.106 Uiso 1 1 calc R U . . .
H13F H -0.016733 0.598764 0.984181 0.106 Uiso 1 1 calc R U . . .
H13G H -0.015187 0.521116 1.002869 0.106 Uiso 1 1 calc R U . . .
C14S C 0.6694(8) 0.6281(6) 0.9017(3) 0.053(2) Uani 1 1 d D . . . .
H14C H 0.643057 0.598040 0.880092 0.064 Uiso 1 1 calc R U . . .
C15S C 0.7941(10) 0.6057(10) 0.9132(5) 0.091(5) Uani 1 1 d . . . . .
H15A H 0.801619 0.553668 0.910820 0.137 Uiso 1 1 calc R U . . .
H15B H 0.810010 0.619658 0.939040 0.137 Uiso 1 1 calc R U . . .
H15C H 0.851183 0.629166 0.897155 0.137 Uiso 1 1 calc R U . . .
C16S C 0.6603(15) 0.7053(9) 0.8904(4) 0.084(4) Uani 1 1 d . . . . .
H16A H 0.578771 0.715876 0.882129 0.127 Uiso 1 1 calc R U . . .
H16B H 0.714452 0.714641 0.870124 0.127 Uiso 1 1 calc R U . . .
H16C H 0.681821 0.735791 0.911666 0.127 Uiso 1 1 calc R U . . .
C17S C 0.1605(11) 0.3529(8) 0.5012(4) 0.067(3) Uani 1 1 d D . . . .
H17A H 0.173767 0.403116 0.492623 0.081 Uiso 1 1 calc R U . . .
C18S C 0.0473(12) 0.3508(11) 0.5209(5) 0.091(5) Uani 1 1 d . . . . .
H18A H 0.051693 0.383135 0.542261 0.137 Uiso 1 1 calc R U . . .
H18B H 0.032447 0.301915 0.529460 0.137 Uiso 1 1 calc R U . . .
H18C H -0.017501 0.365829 0.504011 0.137 Uiso 1 1 calc R U . . .
C19S C 0.1635(16) 0.3043(11) 0.4677(4) 0.092(5) Uani 1 1 d . . . . .
H19A H 0.244492 0.302216 0.458510 0.138 Uiso 1 1 calc R U . . .
H19B H 0.109994 0.322958 0.448178 0.138 Uiso 1 1 calc R U . . .
H19C H 0.137972 0.256165 0.474744 0.138 Uiso 1 1 calc R U . . .
C20S C 0.7047(9) 0.3401(9) 0.6005(3) 0.069(3) Uani 1 1 d D . . . .
H20A H 0.659239 0.336594 0.623886 0.083 Uiso 1 1 calc R U . . .
C21S C 0.7719(17) 0.2713(10) 0.5959(7) 0.115(7) Uani 1 1 d . . . . .
H21A H 0.719312 0.230777 0.600674 0.172 Uiso 1 1 calc R U . . .
H21B H 0.839415 0.270145 0.613582 0.172 Uiso 1 1 calc R U . . .
H21C H 0.800848 0.268173 0.570566 0.172 Uiso 1 1 calc R U . . .
C22S C 0.7810(15) 0.4043(10) 0.6032(4) 0.090(4) Uani 1 1 d . . . . .
H22A H 0.731170 0.446951 0.605481 0.136 Uiso 1 1 calc R U . . .
H22B H 0.828115 0.408208 0.580769 0.136 Uiso 1 1 calc R U . . .
H22C H 0.834100 0.400319 0.624986 0.136 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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
_geom_angle_publ_flag
O1A Sm1A O3A 91.6(3) . . ?
O1A Sm1A O2A 71.4(2) . . ?
O3A Sm1A O2A 89.9(2) . . ?
O1A Sm1A O4A 81.0(2) . . ?
O3A Sm1A O4A 72.6(2) . . ?
O2A Sm1A O4A 146.8(2) . . ?
O1A Sm1A O22S 141.4(2) . . ?
O3A Sm1A O22S 77.3(3) . . ?
O2A Sm1A O22S 71.8(2) . . ?
O4A Sm1A O22S 128.2(2) . . ?
O1A Sm1A O21S 84.6(3) . . ?
O3A Sm1A O21S 145.1(3) . . ?
O2A Sm1A O21S 121.1(3) . . ?
O4A Sm1A O21S 72.6(3) . . ?
O22S Sm1A O21S 124.8(3) . . ?
O1A Sm1A O4S 150.1(2) . . ?
O3A Sm1A O4S 92.1(2) . . ?
O2A Sm1A O4S 138.3(2) . . ?
O4A Sm1A O4S 71.9(2) . . ?
O22S Sm1A O4S 68.1(2) . . ?
O21S Sm1A O4S 75.5(3) . . ?
O1A Sm1A O1S 105.5(3) . . ?
O3A Sm1A O1S 148.1(3) . . ?
O2A Sm1A O1S 71.1(3) . . ?
O4A Sm1A O1S 135.8(3) . . ?
O22S Sm1A O1S 72.6(3) . . ?
O21S Sm1A O1S 64.8(3) . . ?
O4S Sm1A O1S 86.2(2) . . ?
N1A O1A Sm1A 139.6(5) . . ?
C15A O2A Sm1A 136.9(6) . . ?
N3A O3A Sm1A 134.4(5) . . ?
C45A O4A Sm1A 134.1(5) . . ?
O1A N1A C1A 112.4(8) . . ?
O1A N1A C14A 111.4(7) . . ?
C1A N1A C14A 111.7(7) . . ?
O1A N1A C11A 108.2(7) . . ?
C1A N1A C11A 111.9(8) . . ?
C14A N1A C11A 100.6(8) . . ?
C15A N2A C21A 123.1(8) . . ?
O3A N3A C5A 111.7(7) . . ?
O3A N3A C44A 111.1(7) . . ?
C5A N3A C44A 110.5(7) . . ?
O3A N3A C41A 106.9(7) . . ?
C5A N3A C41A 115.3(8) . . ?
C44A N3A C41A 100.9(8) . . ?
C45A N4A C51A 122.9(8) . . ?
N1A C1A C2A 115.5(8) . . ?
C1A C2A C3A 111.8(10) . . ?
C4A C3A C2A 113.7(10) . . ?
C3A C4A C5A 113.9(11) . . ?
N3A C5A C4A 114.9(10) . . ?
N1A C11A C12A 103.7(9) . . ?
C11A C12A C13A 106.1(8) . . ?
C14A C13A C12A 102.0(10) . . ?
N1A C14A C13A 104.8(8) . . ?
N1A C14A C15A 111.1(7) . . ?
C13A C14A C15A 117.8(9) . . ?
O2A C15A N2A 125.6(9) . . ?
O2A C15A C14A 119.4(8) . . ?
N2A C15A C14A 115.0(8) . . ?
C26A C21A C22A 124.6(10) . . ?
C26A C21A N2A 120.9(10) . . ?
C22A C21A N2A 114.4(10) . . ?
C23A C22A C21A 113.6(13) . . ?
C23A C22A C27A 121.5(13) . . ?
C21A C22A C27A 124.8(11) . . ?
C24A C23A C22A 123.7(15) . . ?
C23A C24A C25A 121.3(14) . . ?
C26A C25A C24A 118.7(15) . . ?
C21A C26A C25A 118.1(12) . . ?
C21A C26A C30A 121.0(9) . . ?
C25A C26A C30A 120.9(11) . . ?
C22A C27A C28A 110.3(14) . . ?
C22A C27A C29A 112.8(14) . . ?
C28A C27A C29A 110.0(15) . . ?
C26A C30A C32A 113.1(10) . . ?
C26A C30A C31A 111.8(9) . . ?
C32A C30A C31A 108.7(10) . . ?
C42A C41A N3A 104.3(9) . . ?
C41A C42A C43A 106.3(8) . . ?
C44A C43A C42A 104.5(9) . . ?
C45A C44A C43A 118.4(9) . . ?
C45A C44A N3A 113.5(7) . . ?
C43A C44A N3A 102.1(8) . . ?
O4A C45A N4A 121.8(8) . . ?
O4A C45A C44A 124.2(8) . . ?
N4A C45A C44A 114.0(7) . . ?
C56A C51A C52A 123.2(9) . . ?
C56A C51A N4A 118.1(8) . . ?
C52A C51A N4A 118.6(9) . . ?
C53A C52A C51A 117.7(11) . . ?
C53A C52A C57A 120.0(11) . . ?
C51A C52A C57A 122.3(9) . . ?
C52A C53A C54A 122.3(12) . . ?
C53A C54A C55A 119.2(11) . . ?
C54A C55A C56A 122.8(12) . . ?
C51A C56A C55A 114.8(10) . . ?
C51A C56A C60A 122.8(9) . . ?
C55A C56A C60A 122.4(11) . . ?
C59A C57A C52A 112.4(11) . . ?
C59A C57A C58A 107.9(10) . . ?
C52A C57A C58A 110.7(9) . . ?
C56A C60A C61A 117.3(12) . . ?
C56A C60A C62A 109.3(12) . . ?
C61A C60A C62A 108.3(11) . . ?
O1B Sm1B O3B 90.5(3) . . ?
O1B Sm1B O2B 71.3(2) . . ?
O3B Sm1B O2B 80.0(3) . . ?
O1B Sm1B O4B 84.6(2) . . ?
O3B Sm1B O4B 71.7(2) . . ?
O2B Sm1B O4B 142.5(3) . . ?
O1B Sm1B O23S 80.8(3) . . ?
O3B Sm1B O23S 143.9(3) . . ?
O2B Sm1B O23S 128.4(3) . . ?
O4B Sm1B O23S 72.6(2) . . ?
O1B Sm1B O24S 144.6(3) . . ?
O3B Sm1B O24S 82.5(3) . . ?
O2B Sm1B O24S 73.3(2) . . ?
O4B Sm1B O24S 125.0(3) . . ?
O23S Sm1B O24S 123.5(3) . . ?
O1B Sm1B O13S 98.9(3) . . ?
O3B Sm1B O13S 147.1(3) . . ?
O2B Sm1B O13S 73.5(3) . . ?
O4B Sm1B O13S 140.2(2) . . ?
O23S Sm1B O13S 69.0(2) . . ?
O24S Sm1B O13S 71.6(3) . . ?
O1B Sm1B O16S 149.1(2) . . ?
O3B Sm1B O16S 99.9(3) . . ?
O2B Sm1B O16S 139.1(2) . . ?
O4B Sm1B O16S 71.4(2) . . ?
O23S Sm1B O16S 73.6(3) . . ?
O24S Sm1B O16S 66.2(3) . . ?
O13S Sm1B O16S 88.0(2) . . ?
N1B O1B Sm1B 139.2(6) . . ?
C15B O2B Sm1B 137.5(6) . . ?
N3B O3B Sm1B 135.2(6) . . ?
C45B O4B Sm1B 133.3(6) . . ?
O1B N1B C14B 113.3(7) . . ?
O1B N1B C11B 106.8(8) . . ?
C14B N1B C11B 101.5(8) . . ?
O1B N1B C1B 111.0(8) . . ?
C14B N1B C1B 109.1(8) . . ?
C11B N1B C1B 114.9(9) . . ?
C15B N2B C21B 123.9(8) . . ?
O3B N3B C41B 107.7(8) . . ?
O3B N3B C44B 113.2(7) . . ?
C41B N3B C44B 101.1(8) . . ?
O3B N3B C5B 111.6(9) . . ?
C41B N3B C5B 114.2(9) . . ?
C44B N3B C5B 108.8(8) . . ?
C45B N4B C51B 123.3(9) . . ?
N1B C1B C2B 113.1(10) . . ?
C1B C2B C3B 109.8(12) . . ?
C4B C3B C2B 114.6(11) . . ?
C3B C4B C5B 112.7(12) . . ?
C4B C5B N3B 113.8(10) . . ?
N1B C11B C12B 103.5(9) . . ?
C13B C12B C11B 106.8(9) . . ?
C14B C13B C12B 101.6(10) . . ?
N1B C14B C13B 103.4(8) . . ?
N1B C14B C15B 112.4(8) . . ?
C13B C14B C15B 114.6(9) . . ?
O2B C15B N2B 125.3(9) . . ?
O2B C15B C14B 120.4(8) . . ?
N2B C15B C14B 114.3(8) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B N2B 118.0(7) . . ?
C26B C21B N2B 121.9(7) . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B C27B 118.9(8) . . ?
C23B C22B C27B 121.1(8) . . ?
C24B C23B C22B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B C30B 118.5(8) . . ?
C21B C26B C30B 121.5(8) . . ?
C22B C27B C29B 113.2(17) . . ?
C22B C27B C28B 110.0(16) . . ?
C29B C27B C28B 108.8(18) . . ?
C31B C30B C26B 117.1(12) . . ?
C31B C30B C32B 106.5(13) . . ?
C26B C30B C32B 110.3(10) . . ?
N3B C41B C42B 103.4(9) . . ?
C41B C42B C43B 107.4(9) . . ?
C44B C43B C42B 100.4(9) . . ?
C45B C44B N3B 111.6(8) . . ?
C45B C44B C43B 116.4(8) . . ?
N3B C44B C43B 101.7(8) . . ?
O4B C45B N4B 122.9(9) . . ?
O4B C45B C44B 124.3(9) . . ?
N4B C45B C44B 112.8(9) . . ?
C52B C51B C56B 122.0(11) . . ?
C52B C51B N4B 119.7(11) . . ?
C56B C51B N4B 118.3(12) . . ?
C51B C52B C53B 117.7(12) . . ?
C51B C52B C57B 120.3(11) . . ?
C53B C52B C57B 122.0(13) . . ?
C54B C53B C52B 117.9(16) . . ?
C55B C54B C53B 125.9(16) . . ?
C54B C55B C56B 119.1(15) . . ?
C55B C56B C51B 117.4(14) . . ?
C55B C56B C60B 119.3(13) . . ?
C51B C56B C60B 123.3(12) . . ?
C59B C57B C52B 107.9(15) . . ?
C59B C57B C58B 108.1(14) . . ?
C52B C57B C58B 109.6(15) . . ?
C62Y C60B C61Y 114(3) . . ?
C62X C60B C61X 112(2) . . ?
C62Y C60B C56B 126(4) . . ?
C62X C60B C56B 111(2) . . ?
C61Y C60B C56B 101(3) . . ?
C61X C60B C56B 113.6(19) . . ?
O3S S1S O2S 115.3(5) . . ?
O3S S1S O1S 114.5(5) . . ?
O2S S1S O1S 115.2(5) . . ?
O3S S1S C1S 102.9(5) . . ?
O2S S1S C1S 104.6(5) . . ?
O1S S1S C1S 101.9(5) . . ?
O6S S2S O4S 114.8(4) . . ?
O6S S2S O5S 116.4(5) . . ?
O4S S2S O5S 113.5(4) . . ?
O6S S2S C2S 104.2(5) . . ?
O4S S2S C2S 103.1(5) . . ?
O5S S2S C2S 102.6(5) . . ?
O9S S3S O7S 115.2(8) . . ?
O9S S3S O8S 115.2(8) . . ?
O7S S3S O8S 113.9(7) . . ?
O9S S3S C3S 103.9(12) . . ?
O7S S3S C3S 100.1(9) . . ?
O8S S3S C3S 106.2(11) . . ?
O12S S4S O11S 114.6(7) . . ?
O12S S4S O10S 118.2(5) . . ?
O11S S4S O10S 116.6(6) . . ?
O12S S4S C4SY 100.4(9) . . ?
O11S S4S C4SY 98.9(9) . . ?
O10S S4S C4SY 103.5(9) . . ?
O12S S4S C4SX 104.2(10) . . ?
O11S S4S C4SX 110.4(11) . . ?
O10S S4S C4SX 88.2(10) . . ?
O15S S5S O14S 115.5(5) . . ?
O15S S5S O13S 114.8(5) . . ?
O14S S5S O13S 113.7(5) . . ?
O15S S5S C5S 104.6(5) . . ?
O14S S5S C5S 102.8(6) . . ?
O13S S5S C5S 103.2(5) . . ?
O18S S6S O17S 116.2(6) . . ?
O18S S6S O16S 115.2(5) . . ?
O17S S6S O16S 112.2(5) . . ?
O18S S6S C6S 104.3(6) . . ?
O17S S6S C6S 104.6(6) . . ?
O16S S6S C6S 102.3(5) . . ?
F2S C1S F3S 107.7(10) . . ?
F2S C1S F1S 108.8(10) . . ?
F3S C1S F1S 105.9(9) . . ?
F2S C1S S1S 112.5(8) . . ?
F3S C1S S1S 111.3(9) . . ?
F1S C1S S1S 110.4(8) . . ?
F5S C2S F6S 108.7(9) . . ?
F5S C2S F4S 108.0(8) . . ?
F6S C2S F4S 105.9(10) . . ?
F5S C2S S2S 110.7(8) . . ?
F6S C2S S2S 111.9(7) . . ?
F4S C2S S2S 111.4(8) . . ?
F8S C3S F9S 112(2) . . ?
F8S C3S F7S 107.4(17) . . ?
F9S C3S F7S 111(2) . . ?
F8S C3S S3S 112.4(18) . . ?
F9S C3S S3S 110.3(14) . . ?
F7S C3S S3S 104(2) . . ?
F10X C4SX F11X 105(2) . . ?
F10X C4SX F12X 106(2) . . ?
F11X C4SX F12X 106(2) . . ?
F10X C4SX S4S 114(2) . . ?
F11X C4SX S4S 111(2) . . ?
F12X C4SX S4S 114(2) . . ?
F10Y C4SY F11Y 109.9(19) . . ?
F10Y C4SY F12Y 112.0(17) . . ?
F11Y C4SY F12Y 111.9(17) . . ?
F10Y C4SY S4S 108.1(16) . . ?
F11Y C4SY S4S 108.3(16) . . ?
F12Y C4SY S4S 106.4(17) . . ?
F14S C5S F15S 110.8(11) . . ?
F14S C5S F13S 108.0(10) . . ?
F15S C5S F13S 108.3(10) . . ?
F14S C5S S5S 111.4(8) . . ?
F15S C5S S5S 108.9(8) . . ?
F13S C5S S5S 109.5(9) . . ?
F18S C6S F16S 107.8(12) . . ?
F18S C6S F17S 107.5(11) . . ?
F16S C6S F17S 108.4(11) . . ?
F18S C6S S6S 112.3(9) . . ?
F16S C6S S6S 111.9(9) . . ?
F17S C6S S6S 108.8(9) . . ?
S1S O1S Sm1A 152.5(5) . . ?
S2S O4S Sm1A 143.0(4) . . ?
S5S O13S Sm1B 143.8(4) . . ?
S6S O16S Sm1B 144.3(5) . . ?
C11S O21S Sm1A 142.9(9) . . ?
C14S O22S Sm1A 134.1(6) . . ?
C17S O23S Sm1B 138.6(7) . . ?
C20S O24S Sm1B 134.3(7) . . ?
O21S C11S C12S 110.9(11) . . ?
O21S C11S C13S 113.9(11) . . ?
C12S C11S C13S 113.0(10) . . ?
O22S C14S C16S 110.1(9) . . ?
O22S C14S C15S 108.6(10) . . ?
C16S C14S C15S 113.4(12) . . ?
O23S C17S C18S 107.5(11) . . ?
O23S C17S C19S 110.8(12) . . ?
C18S C17S C19S 113.8(13) . . ?
O24S C20S C22S 109.5(11) . . ?
O24S C20S C21S 109.4(12) . . ?
C22S C20S C21S 114.1(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1A O1A 2.292(6) . ?
Sm1A O3A 2.295(6) . ?
Sm1A O2A 2.405(6) . ?
Sm1A O4A 2.414(6) . ?
Sm1A O22S 2.475(7) . ?
Sm1A O21S 2.508(7) . ?
Sm1A O4S 2.513(6) . ?
Sm1A O1S 2.526(7) . ?
O1A N1A 1.385(10) . ?
O2A C15A 1.238(11) . ?
O3A N3A 1.394(10) . ?
O4A C45A 1.240(10) . ?
N1A C1A 1.469(14) . ?
N1A C14A 1.503(14) . ?
N1A C11A 1.526(13) . ?
N2A C15A 1.295(12) . ?
N2A C21A 1.450(14) . ?
N3A C5A 1.485(13) . ?
N3A C44A 1.513(12) . ?
N3A C41A 1.515(12) . ?
N4A C45A 1.325(12) . ?
N4A C51A 1.459(12) . ?
C1A C2A 1.495(18) . ?
C2A C3A 1.58(2) . ?
C3A C4A 1.47(2) . ?
C4A C5A 1.540(15) . ?
C11A C12A 1.53(2) . ?
C12A C13A 1.580(19) . ?
C13A C14A 1.505(14) . ?
C14A C15A 1.533(13) . ?
C21A C26A 1.386(17) . ?
C21A C22A 1.426(18) . ?
C22A C23A 1.421(19) . ?
C22A C27A 1.49(2) . ?
C23A C24A 1.32(3) . ?
C24A C25A 1.42(2) . ?
C25A C26A 1.399(15) . ?
C26A C30A 1.514(16) . ?
C27A C28A 1.51(2) . ?
C27A C29A 1.53(2) . ?
C30A C32A 1.524(16) . ?
C30A C31A 1.526(15) . ?
C41A C42A 1.486(18) . ?
C42A C43A 1.531(16) . ?
C43A C44A 1.500(14) . ?
C44A C45A 1.494(13) . ?
C51A C56A 1.404(15) . ?
C51A C52A 1.412(15) . ?
C52A C53A 1.360(15) . ?
C52A C57A 1.511(15) . ?
C53A C54A 1.37(2) . ?
C54A C55A 1.38(2) . ?
C55A C56A 1.415(16) . ?
C56A C60A 1.461(17) . ?
C57A C59A 1.504(17) . ?
C57A C58A 1.559(19) . ?
C60A C61A 1.48(2) . ?
C60A C62A 1.58(2) . ?
Sm1B O1B 2.284(7) . ?
Sm1B O3B 2.316(7) . ?
Sm1B O2B 2.404(7) . ?
Sm1B O4B 2.423(6) . ?
Sm1B O23S 2.460(7) . ?
Sm1B O24S 2.475(8) . ?
Sm1B O13S 2.516(7) . ?
Sm1B O16S 2.539(7) . ?
O1B N1B 1.381(11) . ?
O2B C15B 1.239(12) . ?
O3B N3B 1.380(11) . ?
O4B C45B 1.207(12) . ?
N1B C14B 1.493(14) . ?
N1B C11B 1.499(14) . ?
N1B C1B 1.505(16) . ?
N2B C15B 1.310(12) . ?
N2B C21B 1.442(10) . ?
N3B C41B 1.500(14) . ?
N3B C44B 1.514(14) . ?
N3B C5B 1.539(15) . ?
N4B C45B 1.354(14) . ?
N4B C51B 1.444(15) . ?
C1B C2B 1.543(19) . ?
C2B C3B 1.58(2) . ?
C3B C4B 1.50(2) . ?
C4B C5B 1.513(17) . ?
C11B C12B 1.542(19) . ?
C12B C13B 1.535(18) . ?
C13B C14B 1.522(15) . ?
C14B C15B 1.529(14) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B C27B 1.52(2) . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C26B C30B 1.547(16) . ?
C27B C29B 1.53(3) . ?
C27B C28B 1.54(3) . ?
C30B C31B 1.525(19) . ?
C30B C32B 1.55(2) . ?
C41B C42B 1.508(18) . ?
C42B C43B 1.572(16) . ?
C43B C44B 1.542(13) . ?
C44B C45B 1.510(14) . ?
C51B C52B 1.367(19) . ?
C51B C56B 1.429(18) . ?
C52B C53B 1.446(18) . ?
C52B C57B 1.55(2) . ?
C53B C54B 1.35(2) . ?
C54B C55B 1.32(3) . ?
C55B C56B 1.41(2) . ?
C56B C60B 1.53(2) . ?
C57B C59B 1.48(3) . ?
C57B C58B 1.55(3) . ?
C60B C62Y 1.49(3) . ?
C60B C62X 1.50(2) . ?
C60B C61Y 1.51(3) . ?
C60B C61X 1.52(2) . ?
S1S O3S 1.421(8) . ?
S1S O2S 1.423(8) . ?
S1S O1S 1.449(8) . ?
S1S C1S 1.801(11) . ?
S2S O6S 1.422(8) . ?
S2S O4S 1.452(7) . ?
S2S O5S 1.459(7) . ?
S2S C2S 1.816(11) . ?
S3S O9S 1.417(13) . ?
S3S O7S 1.448(11) . ?
S3S O8S 1.463(12) . ?
S3S C3S 1.82(3) . ?
S4S O12S 1.408(10) . ?
S4S O11S 1.429(11) . ?
S4S O10S 1.466(9) . ?
S4S C4SY 1.79(3) . ?
S4S C4SX 1.80(4) . ?
S5S O15S 1.406(8) . ?
S5S O14S 1.420(8) . ?
S5S O13S 1.465(7) . ?
S5S C5S 1.854(12) . ?
S6S O18S 1.418(9) . ?
S6S O17S 1.431(9) . ?
S6S O16S 1.442(8) . ?
S6S C6S 1.815(13) . ?
C1S F2S 1.309(14) . ?
C1S F3S 1.344(14) . ?
C1S F1S 1.354(15) . ?
C2S F5S 1.330(13) . ?
C2S F6S 1.335(13) . ?
C2S F4S 1.335(14) . ?
C3S F8S 1.28(3) . ?
C3S F9S 1.33(3) . ?
C3S F7S 1.40(3) . ?
C4SX F10X 1.49(3) . ?
C4SX F11X 1.51(3) . ?
C4SX F12X 1.51(3) . ?
C4SY F10Y 1.31(2) . ?
C4SY F11Y 1.31(2) . ?
C4SY F12Y 1.324(19) . ?
C5S F14S 1.310(15) . ?
C5S F15S 1.328(14) . ?
C5S F13S 1.341(15) . ?
C6S F18S 1.307(16) . ?
C6S F16S 1.352(17) . ?
C6S F17S 1.363(15) . ?
O21S C11S 1.382(15) . ?
O22S C14S 1.451(12) . ?
O23S C17S 1.446(14) . ?
O24S C20S 1.477(14) . ?
C11S C12S 1.482(18) . ?
C11S C13S 1.496(17) . ?
C14S C16S 1.50(2) . ?
C14S C15S 1.515(16) . ?
C17S C18S 1.48(2) . ?
C17S C19S 1.51(2) . ?
C20S C22S 1.48(2) . ?
C20S C21S 1.50(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1A O1A N1A C1A 93.4(10) . . . . ?
Sm1A O1A N1A C14A -32.8(12) . . . . ?
Sm1A O1A N1A C11A -142.5(8) . . . . ?
Sm1A O3A N3A C5A 69.5(9) . . . . ?
Sm1A O3A N3A C44A -54.3(10) . . . . ?
Sm1A O3A N3A C41A -163.6(7) . . . . ?
O1A N1A C1A C2A 61.6(11) . . . . ?
C14A N1A C1A C2A -172.3(8) . . . . ?
C11A N1A C1A C2A -60.4(12) . . . . ?
N1A C1A C2A C3A -142.7(10) . . . . ?
C1A C2A C3A C4A 61.3(13) . . . . ?
C2A C3A C4A C5A 57.1(15) . . . . ?
O3A N3A C5A C4A 69.0(10) . . . . ?
C44A N3A C5A C4A -166.8(9) . . . . ?
C41A N3A C5A C4A -53.2(12) . . . . ?
C3A C4A C5A N3A -164.9(10) . . . . ?
O1A N1A C11A C12A 76.0(10) . . . . ?
C1A N1A C11A C12A -159.6(9) . . . . ?
C14A N1A C11A C12A -40.9(10) . . . . ?
N1A C11A C12A C13A 19.5(11) . . . . ?
C11A C12A C13A C14A 9.4(11) . . . . ?
O1A N1A C14A C13A -66.0(9) . . . . ?
C1A N1A C14A C13A 167.4(8) . . . . ?
C11A N1A C14A C13A 48.5(9) . . . . ?
O1A N1A C14A C15A 62.3(9) . . . . ?
C1A N1A C14A C15A -64.3(10) . . . . ?
C11A N1A C14A C15A 176.7(8) . . . . ?
C12A C13A C14A N1A -35.6(10) . . . . ?
C12A C13A C14A C15A -159.7(8) . . . . ?
Sm1A O2A C15A N2A -170.4(7) . . . . ?
Sm1A O2A C15A C14A 10.0(14) . . . . ?
C21A N2A C15A O2A -2.1(16) . . . . ?
C21A N2A C15A C14A 177.6(9) . . . . ?
N1A C14A C15A O2A -54.6(11) . . . . ?
C13A C14A C15A O2A 66.2(12) . . . . ?
N1A C14A C15A N2A 125.8(9) . . . . ?
C13A C14A C15A N2A -113.4(10) . . . . ?
C15A N2A C21A C26A 75.6(13) . . . . ?
C15A N2A C21A C22A -108.2(11) . . . . ?
C26A C21A C22A C23A -1.5(16) . . . . ?
N2A C21A C22A C23A -177.5(10) . . . . ?
C26A C21A C22A C27A -179.0(11) . . . . ?
N2A C21A C22A C27A 5.0(16) . . . . ?
C21A C22A C23A C24A 4(2) . . . . ?
C27A C22A C23A C24A -178.8(14) . . . . ?
C22A C23A C24A C25A -3(2) . . . . ?
C23A C24A C25A C26A 1(2) . . . . ?
C22A C21A C26A C25A -0.9(15) . . . . ?
N2A C21A C26A C25A 174.9(9) . . . . ?
C22A C21A C26A C30A -179.2(9) . . . . ?
N2A C21A C26A C30A -3.4(13) . . . . ?
C24A C25A C26A C21A 1.4(16) . . . . ?
C24A C25A C26A C30A 179.8(10) . . . . ?
C23A C22A C27A C28A 75.5(19) . . . . ?
C21A C22A C27A C28A -107.2(17) . . . . ?
C23A C22A C27A C29A -48.0(19) . . . . ?
C21A C22A C27A C29A 129.2(15) . . . . ?
C21A C26A C30A C32A -160.6(9) . . . . ?
C25A C26A C30A C32A 21.1(13) . . . . ?
C21A C26A C30A C31A 76.4(11) . . . . ?
C25A C26A C30A C31A -101.9(11) . . . . ?
O3A N3A C41A C42A 75.3(10) . . . . ?
C5A N3A C41A C42A -160.0(9) . . . . ?
C44A N3A C41A C42A -41.0(10) . . . . ?
N3A C41A C42A C43A 19.9(11) . . . . ?
C41A C42A C43A C44A 9.1(12) . . . . ?
C42A C43A C44A C45A -159.7(9) . . . . ?
C42A C43A C44A N3A -34.4(10) . . . . ?
O3A N3A C44A C45A 61.9(10) . . . . ?
C5A N3A C44A C45A -62.6(10) . . . . ?
C41A N3A C44A C45A 175.0(8) . . . . ?
O3A N3A C44A C43A -66.6(9) . . . . ?
C5A N3A C44A C43A 168.9(8) . . . . ?
C41A N3A C44A C43A 46.4(9) . . . . ?
Sm1A O4A C45A N4A 163.9(6) . . . . ?
Sm1A O4A C45A C44A -16.1(13) . . . . ?
C51A N4A C45A O4A -4.7(13) . . . . ?
C51A N4A C45A C44A 175.4(8) . . . . ?
C43A C44A C45A O4A 88.5(11) . . . . ?
N3A C44A C45A O4A -31.2(13) . . . . ?
C43A C44A C45A N4A -91.6(10) . . . . ?
N3A C44A C45A N4A 148.8(8) . . . . ?
C45A N4A C51A C56A -99.4(11) . . . . ?
C45A N4A C51A C52A 80.3(12) . . . . ?
C56A C51A C52A C53A 0.8(16) . . . . ?
N4A C51A C52A C53A -178.9(9) . . . . ?
C56A C51A C52A C57A -178.4(10) . . . . ?
N4A C51A C52A C57A 2.0(15) . . . . ?
C51A C52A C53A C54A -1.3(18) . . . . ?
C57A C52A C53A C54A 178.0(12) . . . . ?
C52A C53A C54A C55A 2(2) . . . . ?
C53A C54A C55A C56A -2(2) . . . . ?
C52A C51A C56A C55A -0.9(16) . . . . ?
N4A C51A C56A C55A 178.8(10) . . . . ?
C52A C51A C56A C60A 179.0(11) . . . . ?
N4A C51A C56A C60A -1.3(16) . . . . ?
C54A C55A C56A C51A 1.5(19) . . . . ?
C54A C55A C56A C60A -178.5(14) . . . . ?
C53A C52A C57A C59A -50.1(15) . . . . ?
C51A C52A C57A C59A 129.1(12) . . . . ?
C53A C52A C57A C58A 70.7(13) . . . . ?
C51A C52A C57A C58A -110.1(11) . . . . ?
C51A C56A C60A C61A 150.2(11) . . . . ?
C55A C56A C60A C61A -29.8(18) . . . . ?
C51A C56A C60A C62A -86.0(14) . . . . ?
C55A C56A C60A C62A 93.9(15) . . . . ?
Sm1B O1B N1B C14B -34.8(13) . . . . ?
Sm1B O1B N1B C11B -145.7(9) . . . . ?
Sm1B O1B N1B C1B 88.3(11) . . . . ?
Sm1B O3B N3B C41B -153.4(8) . . . . ?
Sm1B O3B N3B C44B -42.6(13) . . . . ?
Sm1B O3B N3B C5B 80.6(11) . . . . ?
O1B N1B C1B C2B 60.2(11) . . . . ?
C14B N1B C1B C2B -174.4(9) . . . . ?
C11B N1B C1B C2B -61.2(12) . . . . ?
N1B C1B C2B C3B -151.7(10) . . . . ?
C1B C2B C3B C4B 62.2(15) . . . . ?
C2B C3B C4B C5B 59.2(17) . . . . ?
C3B C4B C5B N3B -153.2(11) . . . . ?
O3B N3B C5B C4B 65.9(12) . . . . ?
C41B N3B C5B C4B -56.4(13) . . . . ?
C44B N3B C5B C4B -168.5(9) . . . . ?
O1B N1B C11B C12B 80.3(10) . . . . ?
C14B N1B C11B C12B -38.5(10) . . . . ?
C1B N1B C11B C12B -156.0(9) . . . . ?
N1B C11B C12B C13B 14.5(12) . . . . ?
C11B C12B C13B C14B 14.7(12) . . . . ?
O1B N1B C14B C13B -64.9(10) . . . . ?
C11B N1B C14B C13B 49.2(10) . . . . ?
C1B N1B C14B C13B 170.9(9) . . . . ?
O1B N1B C14B C15B 59.1(11) . . . . ?
C11B N1B C14B C15B 173.3(8) . . . . ?
C1B N1B C14B C15B -65.0(10) . . . . ?
C12B C13B C14B N1B -39.1(10) . . . . ?
C12B C13B C14B C15B -161.7(9) . . . . ?
Sm1B O2B C15B N2B -177.1(8) . . . . ?
Sm1B O2B C15B C14B 1.5(16) . . . . ?
C21B N2B C15B O2B -2.2(17) . . . . ?
C21B N2B C15B C14B 179.2(9) . . . . ?
N1B C14B C15B O2B -46.0(13) . . . . ?
C13B C14B C15B O2B 71.6(13) . . . . ?
N1B C14B C15B N2B 132.7(9) . . . . ?
C13B C14B C15B N2B -109.7(10) . . . . ?
C15B N2B C21B C22B -110.2(10) . . . . ?
C15B N2B C21B C26B 74.3(11) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
N2B C21B C22B C23B -175.6(7) . . . . ?
C26B C21B C22B C27B -180.0(10) . . . . ?
N2B C21B C22B C27B 4.4(10) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C27B C22B C23B C24B 180.0(10) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C24B C25B C26B C30B 179.5(8) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
N2B C21B C26B C25B 175.5(8) . . . . ?
C22B C21B C26B C30B -179.5(8) . . . . ?
N2B C21B C26B C30B -4.0(10) . . . . ?
C21B C22B C27B C29B 91.7(13) . . . . ?
C23B C22B C27B C29B -88.3(13) . . . . ?
C21B C22B C27B C28B -146.3(14) . . . . ?
C23B C22B C27B C28B 33.7(18) . . . . ?
C25B C26B C30B C31B 13.5(13) . . . . ?
C21B C26B C30B C31B -167.0(9) . . . . ?
C25B C26B C30B C32B -108.5(10) . . . . ?
C21B C26B C30B C32B 71.0(12) . . . . ?
O3B N3B C41B C42B 76.4(10) . . . . ?
C44B N3B C41B C42B -42.5(10) . . . . ?
C5B N3B C41B C42B -159.1(9) . . . . ?
N3B C41B C42B C43B 17.8(11) . . . . ?
C41B C42B C43B C44B 13.1(11) . . . . ?
O3B N3B C44B C45B 61.5(11) . . . . ?
C41B N3B C44B C45B 176.4(8) . . . . ?
C5B N3B C44B C45B -63.1(10) . . . . ?
O3B N3B C44B C43B -63.3(10) . . . . ?
C41B N3B C44B C43B 51.6(9) . . . . ?
C5B N3B C44B C43B 172.1(8) . . . . ?
C42B C43B C44B C45B -160.4(9) . . . . ?
C42B C43B C44B N3B -38.8(9) . . . . ?
Sm1B O4B C45B N4B 163.5(7) . . . . ?
Sm1B O4B C45B C44B -19.4(14) . . . . ?
C51B N4B C45B O4B -2.7(16) . . . . ?
C51B N4B C45B C44B 180.0(10) . . . . ?
N3B C44B C45B O4B -34.0(13) . . . . ?
C43B C44B C45B O4B 82.2(12) . . . . ?
N3B C44B C45B N4B 143.3(9) . . . . ?
C43B C44B C45B N4B -100.5(10) . . . . ?
C45B N4B C51B C52B -105.6(13) . . . . ?
C45B N4B C51B C56B 74.8(14) . . . . ?
C56B C51B C52B C53B -2.2(19) . . . . ?
N4B C51B C52B C53B 178.2(11) . . . . ?
C56B C51B C52B C57B 176.0(13) . . . . ?
N4B C51B C52B C57B -3.5(18) . . . . ?
C51B C52B C53B C54B 4(2) . . . . ?
C57B C52B C53B C54B -174.1(16) . . . . ?
C52B C53B C54B C55B -5(3) . . . . ?
C53B C54B C55B C56B 3(3) . . . . ?
C54B C55B C56B C51B 0(2) . . . . ?
C54B C55B C56B C60B 176.8(15) . . . . ?
C52B C51B C56B C55B 0.5(19) . . . . ?
N4B C51B C56B C55B 180.0(12) . . . . ?
C52B C51B C56B C60B -176.7(12) . . . . ?
N4B C51B C56B C60B 2.8(18) . . . . ?
C51B C52B C57B C59B -101.8(14) . . . . ?
C53B C52B C57B C59B 76.4(18) . . . . ?
C51B C52B C57B C58B 140.7(14) . . . . ?
C53B C52B C57B C58B -41(2) . . . . ?
C55B C56B C60B C62Y 37(4) . . . . ?
C51B C56B C60B C62Y -146(4) . . . . ?
C55B C56B C60B C62X 61(2) . . . . ?
C51B C56B C60B C62X -121(2) . . . . ?
C55B C56B C60B C61Y -94(3) . . . . ?
C51B C56B C60B C61Y 84(3) . . . . ?
C55B C56B C60B C61X -66(3) . . . . ?
C51B C56B C60B C61X 111(2) . . . . ?
O3S S1S C1S F2S 64.8(10) . . . . ?
O2S S1S C1S F2S -174.4(9) . . . . ?
O1S S1S C1S F2S -54.1(10) . . . . ?
O3S S1S C1S F3S -56.3(10) . . . . ?
O2S S1S C1S F3S 64.5(10) . . . . ?
O1S S1S C1S F3S -175.1(9) . . . . ?
O3S S1S C1S F1S -173.5(7) . . . . ?
O2S S1S C1S F1S -52.7(9) . . . . ?
O1S S1S C1S F1S 67.6(9) . . . . ?
O6S S2S C2S F5S -61.2(9) . . . . ?
O4S S2S C2S F5S 178.7(7) . . . . ?
O5S S2S C2S F5S 60.5(9) . . . . ?
O6S S2S C2S F6S 60.3(9) . . . . ?
O4S S2S C2S F6S -59.8(9) . . . . ?
O5S S2S C2S F6S -178.0(8) . . . . ?
O6S S2S C2S F4S 178.6(7) . . . . ?
O4S S2S C2S F4S 58.4(8) . . . . ?
O5S S2S C2S F4S -59.7(8) . . . . ?
O9S S3S C3S F8S 52.9(17) . . . . ?
O7S S3S C3S F8S -66.4(16) . . . . ?
O8S S3S C3S F8S 174.9(14) . . . . ?
O9S S3S C3S F9S 178.4(16) . . . . ?
O7S S3S C3S F9S 59.1(18) . . . . ?
O8S S3S C3S F9S -59.6(18) . . . . ?
O9S S3S C3S F7S -62.7(16) . . . . ?
O7S S3S C3S F7S 177.9(13) . . . . ?
O8S S3S C3S F7S 59.2(15) . . . . ?
O12S S4S C4SX F10X 177.1(14) . . . . ?
O11S S4S C4SX F10X -59.4(17) . . . . ?
O10S S4S C4SX F10X 58.4(15) . . . . ?
O12S S4S C4SX F11X 58.7(16) . . . . ?
O11S S4S C4SX F11X -177.8(13) . . . . ?
O10S S4S C4SX F11X -60.0(15) . . . . ?
O12S S4S C4SX F12X -61.3(16) . . . . ?
O11S S4S C4SX F12X 62.3(17) . . . . ?
O10S S4S C4SX F12X -180.0(15) . . . . ?
O12S S4S C4SY F10Y 175.9(12) . . . . ?
O11S S4S C4SY F10Y -66.9(13) . . . . ?
O10S S4S C4SY F10Y 53.3(13) . . . . ?
O12S S4S C4SY F11Y 56.8(13) . . . . ?
O11S S4S C4SY F11Y 174.0(12) . . . . ?
O10S S4S C4SY F11Y -65.7(13) . . . . ?
O12S S4S C4SY F12Y -63.7(12) . . . . ?
O11S S4S C4SY F12Y 53.5(13) . . . . ?
O10S S4S C4SY F12Y 173.8(11) . . . . ?
O15S S5S C5S F14S -177.3(8) . . . . ?
O14S S5S C5S F14S -56.2(9) . . . . ?
O13S S5S C5S F14S 62.3(9) . . . . ?
O15S S5S C5S F15S -54.8(10) . . . . ?
O14S S5S C5S F15S 66.2(10) . . . . ?
O13S S5S C5S F15S -175.3(9) . . . . ?
O15S S5S C5S F13S 63.4(9) . . . . ?
O14S S5S C5S F13S -175.6(8) . . . . ?
O13S S5S C5S F13S -57.0(9) . . . . ?
O18S S6S C6S F18S -176.7(9) . . . . ?
O17S S6S C6S F18S -54.2(11) . . . . ?
O16S S6S C6S F18S 63.0(11) . . . . ?
O18S S6S C6S F16S 61.9(10) . . . . ?
O17S S6S C6S F16S -175.6(9) . . . . ?
O16S S6S C6S F16S -58.4(10) . . . . ?
O18S S6S C6S F17S -57.8(11) . . . . ?
O17S S6S C6S F17S 64.7(11) . . . . ?
O16S S6S C6S F17S -178.2(9) . . . . ?
O3S S1S O1S Sm1A 96.4(13) . . . . ?
O2S S1S O1S Sm1A -40.7(14) . . . . ?
C1S S1S O1S Sm1A -153.2(12) . . . . ?
O6S S2S O4S Sm1A 113.2(7) . . . . ?
O5S S2S O4S Sm1A -24.0(8) . . . . ?
C2S S2S O4S Sm1A -134.2(7) . . . . ?
O15S S5S O13S Sm1B 112.3(7) . . . . ?
O14S S5S O13S Sm1B -24.0(9) . . . . ?
C5S S5S O13S Sm1B -134.6(8) . . . . ?
O18S S6S O16S Sm1B 113.0(8) . . . . ?
O17S S6S O16S Sm1B -23.0(10) . . . . ?
C6S S6S O16S Sm1B -134.5(8) . . . . ?
Sm1A O21S C11S C12S 116.1(13) . . . . ?
Sm1A O21S C11S C13S -115.0(13) . . . . ?
Sm1A O22S C14S C16S 111.7(11) . . . . ?
Sm1A O22S C14S C15S -123.7(10) . . . . ?
Sm1B O23S C17S C18S -105.1(13) . . . . ?
Sm1B O23S C17S C19S 129.9(11) . . . . ?
Sm1B O24S C20S C22S -92.3(13) . . . . ?
Sm1B O24S C20S C21S 142.0(12) . . . . ?
