#------------------------------------------------------------------------------
#$Date: 2021-03-09 04:13:21 +0200 (Tue, 09 Mar 2021) $
#$Revision: 262899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560951.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_1560951
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 ad
_chemical_formula_moiety         'C35 H58 N4 O4 Sm, 3(C F3 O3 S), 2(C2 H5 O)'
_chemical_formula_sum            'C88 H136 F18 N8 O30 S6 Sm2'
_chemical_formula_weight         2621.10
_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
;
2021-01-02 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.980(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6883(9)
_cell_length_b                   20.9229(13)
_cell_length_c                   21.4877(13)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.48
_cell_volume                     5971.8(7)
_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      148(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            268014
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.381
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       flake
_exptl_crystal_F_000             2684
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EtOH, Ether'
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
; 
 Flack x determined using 9611 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.0089(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         21553
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0197
_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)+(0.0274P)²+1.3101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                20675
_reflns_number_total             21553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01019k2.cif
_cod_data_source_block           ktf011
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1560951
_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   0.699
_shelx_estimated_absorpt_t_max   0.847
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 0.50812(2) 0.64308(2) 0.52099(2) 0.01842(5) Uani 1 1 d . . . . .
O1A O 0.46159(18) 0.56635(12) 0.58411(11) 0.0215(5) Uani 1 1 d . . . . .
O2A O 0.34784(18) 0.59823(12) 0.46168(11) 0.0246(6) Uani 1 1 d . . . . .
O3A O 0.56707(18) 0.56642(11) 0.46532(11) 0.0222(5) Uani 1 1 d . . . . .
O4A O 0.67080(18) 0.60659(12) 0.58438(11) 0.0239(5) Uani 1 1 d . . . . .
N1A N 0.3863(2) 0.52173(15) 0.58148(14) 0.0219(6) Uani 1 1 d . . . . .
N2A N 0.1940(2) 0.55222(18) 0.43563(15) 0.0315(8) Uani 1 1 d D . . . .
H2A H 0.141(3) 0.534(2) 0.447(2) 0.047 Uiso 1 1 d D U . . .
N3A N 0.6243(2) 0.51199(15) 0.48562(15) 0.0224(7) Uani 1 1 d . . . . .
N4A N 0.8249(2) 0.56474(16) 0.62096(15) 0.0269(7) Uani 1 1 d D . . . .
H4A H 0.876(3) 0.5402(19) 0.617(2) 0.040 Uiso 1 1 d D U . . .
C1A C 0.4138(3) 0.4567(2) 0.55803(18) 0.0275(8) Uani 1 1 d . . . . .
H1AA H 0.458016 0.433858 0.594533 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.351562 0.431179 0.543609 0.033 Uiso 1 1 calc R U . . .
C2A C 0.4667(3) 0.4603(2) 0.50360(18) 0.0268(8) Uani 1 1 d . . . . .
H2AA H 0.437838 0.495772 0.474428 0.032 Uiso 1 1 calc R U . . .
H2AB H 0.455505 0.420036 0.478707 0.032 Uiso 1 1 calc R U . . .
C3A C 0.5796(3) 0.47110(17) 0.52928(17) 0.0240(8) Uani 1 1 d . . . . .
H3AA H 0.591547 0.491819 0.571880 0.029 Uiso 1 1 calc R U . . .
H3AB H 0.614192 0.429198 0.534997 0.029 Uiso 1 1 calc R U . . .
C11A C 0.3682(3) 0.5157(2) 0.64749(17) 0.0270(8) Uani 1 1 d . . . . .
H11A H 0.432601 0.512170 0.680300 0.032 Uiso 1 1 calc R U . . .
H11B H 0.326373 0.477693 0.650397 0.032 Uiso 1 1 calc R U . . .
C12A C 0.3132(3) 0.5768(2) 0.65631(18) 0.0340(10) Uani 1 1 d . . . . .
H12A H 0.361025 0.609386 0.679197 0.041 Uiso 1 1 calc R U . . .
H12B H 0.262191 0.568451 0.681074 0.041 Uiso 1 1 calc R U . . .
C13A C 0.2626(3) 0.59941(19) 0.58817(18) 0.0290(9) Uani 1 1 d . . . . .
H13A H 0.189246 0.604908 0.582920 0.035 Uiso 1 1 calc R U . . .
H13B H 0.291716 0.640498 0.578542 0.035 Uiso 1 1 calc R U . . .
C14A C 0.2840(3) 0.54663(18) 0.54470(17) 0.0238(8) Uani 1 1 d . . . . .
H14A H 0.233220 0.511932 0.542966 0.029 Uiso 1 1 calc R U . . .
C15A C 0.2801(3) 0.56784(17) 0.47691(17) 0.0226(8) Uani 1 1 d . . . . .
C21A C 0.1718(3) 0.5713(2) 0.36852(18) 0.0320(9) Uani 1 1 d . . . . .
C22A C 0.1274(4) 0.6301(3) 0.3516(2) 0.0517(14) Uani 1 1 d D . . . .
C23A C 0.1059(4) 0.6466(3) 0.2867(2) 0.0570(13) Uani 1 1 d . . . . .
H23A H 0.075596 0.686725 0.273377 0.068 Uiso 1 1 calc R U . . .
C24A C 0.1274(4) 0.6062(3) 0.2420(2) 0.0486(13) Uani 1 1 d . . . . .
H24A H 0.110567 0.618014 0.198009 0.058 Uiso 1 1 calc R U . . .
C25A C 0.1739(3) 0.5478(2) 0.26053(19) 0.0398(11) Uani 1 1 d . . . . .
H25A H 0.190532 0.520460 0.229300 0.048 Uiso 1 1 calc R U . . .
C26A C 0.1963(3) 0.5291(2) 0.32496(19) 0.0340(9) Uani 1 1 d . . . . .
C27X C 0.1148(10) 0.6832(6) 0.3982(6) 0.029(4) Uani 0.49(4) 1 d D . P A 1
H27X H 0.163532 0.673418 0.439885 0.034 Uiso 0.49(4) 1 calc R U P A 1
C28X C 0.0122(13) 0.6775(9) 0.4102(10) 0.062(5) Uani 0.49(4) 1 d D . P A 1
H28A H -0.038533 0.687897 0.370857 0.092 Uiso 0.49(4) 1 calc R U P A 1
H28B H 0.006000 0.707219 0.444306 0.092 Uiso 0.49(4) 1 calc R U P A 1
H28C H 0.001713 0.633685 0.423325 0.092 Uiso 0.49(4) 1 calc R U P A 1
C29X C 0.1360(13) 0.7522(7) 0.3814(7) 0.054(4) Uani 0.49(4) 1 d D . P A 1
H29A H 0.201064 0.754162 0.369970 0.081 Uiso 0.49(4) 1 calc R U P A 1
H29B H 0.137751 0.779871 0.418436 0.081 Uiso 0.49(4) 1 calc R U P A 1
H29C H 0.082726 0.766716 0.344963 0.081 Uiso 0.49(4) 1 calc R U P A 1
C27Y C 0.079(2) 0.6597(15) 0.4030(8) 0.086(7) Uani 0.51(4) 1 d D . P A 2
H27Y H 0.109435 0.640447 0.445875 0.103 Uiso 0.51(4) 1 calc R U P A 2
C28Y C -0.031(3) 0.6578(18) 0.3911(18) 0.137(11) Uani 0.51(4) 1 d D . P A 2
H28D H -0.061358 0.675439 0.348546 0.205 Uiso 0.51(4) 1 calc R U P A 2
H28E H -0.052845 0.683309 0.423751 0.205 Uiso 0.51(4) 1 calc R U P A 2
H28F H -0.053510 0.613510 0.393194 0.205 Uiso 0.51(4) 1 calc R U P A 2
C29Y C 0.113(2) 0.7267(17) 0.4015(16) 0.137(11) Uani 0.51(4) 1 d D . P A 2
H29D H 0.187069 0.727992 0.414237 0.205 Uiso 0.51(4) 1 calc R U P A 2
H29E H 0.085915 0.752657 0.431228 0.205 Uiso 0.51(4) 1 calc R U P A 2
H29F H 0.090011 0.743758 0.357931 0.205 Uiso 0.51(4) 1 calc R U P A 2
C30A C 0.2478(3) 0.4649(2) 0.34417(19) 0.0403(10) Uani 1 1 d . . . . .
H30A H 0.260922 0.461287 0.391881 0.048 Uiso 1 1 calc R U . . .
C31A C 0.3479(4) 0.4613(3) 0.3269(2) 0.0582(13) Uani 1 1 d . . . . .
H31A H 0.390639 0.496780 0.347257 0.087 Uiso 1 1 calc R U . . .
H31B H 0.337521 0.464223 0.280229 0.087 Uiso 1 1 calc R U . . .
H31C H 0.380744 0.420650 0.341951 0.087 Uiso 1 1 calc R U . . .
C32A C 0.1806(5) 0.4092(3) 0.3155(3) 0.0685(16) Uani 1 1 d . . . . .
H32A H 0.215505 0.368884 0.329492 0.103 Uiso 1 1 calc R U . . .
H32B H 0.165008 0.411874 0.268615 0.103 Uiso 1 1 calc R U . . .
H32C H 0.118014 0.410925 0.329955 0.103 Uiso 1 1 calc R U . . .
C41A C 0.6384(3) 0.47873(18) 0.42635(18) 0.0276(9) Uani 1 1 d . . . . .
H41A H 0.573960 0.475649 0.393509 0.033 Uiso 1 1 calc R U . . .
H41B H 0.666131 0.435221 0.436540 0.033 Uiso 1 1 calc R U . . .
C42A C 0.7131(3) 0.5214(2) 0.4033(2) 0.0343(10) Uani 1 1 d . . . . .
H42A H 0.677239 0.550844 0.369406 0.041 Uiso 1 1 calc R U . . .
H42B H 0.760618 0.495188 0.385962 0.041 Uiso 1 1 calc R U . . .
C43A C 0.7699(3) 0.5593(2) 0.46293(18) 0.0288(9) Uani 1 1 d . . . . .
H43A H 0.843664 0.553854 0.470065 0.035 Uiso 1 1 calc R U . . .
H43B H 0.753462 0.605373 0.458297 0.035 Uiso 1 1 calc R U . . .
C44A C 0.7316(3) 0.52962(17) 0.51797(17) 0.0228(8) Uani 1 1 d . . . . .
H44A H 0.770031 0.489251 0.531475 0.027 Uiso 1 1 calc R U . . .
C45A C 0.7387(3) 0.57043(17) 0.57682(17) 0.0216(8) Uani 1 1 d . . . . .
C51A C 0.8453(3) 0.5990(2) 0.68025(18) 0.0331(10) Uani 1 1 d . . . . .
C52A C 0.8890(3) 0.6599(2) 0.6821(2) 0.0357(11) Uani 1 1 d . . . . .
C53A C 0.9061(4) 0.6931(3) 0.7409(2) 0.0587(16) Uani 1 1 d . . . . .
H53A H 0.936390 0.734178 0.744866 0.070 Uiso 1 1 calc R U . . .
C54A C 0.8784(4) 0.6653(4) 0.7936(2) 0.074(2) Uani 1 1 d . . . . .
H54A H 0.889209 0.688309 0.832834 0.089 Uiso 1 1 calc R U . . .
C55A C 0.8365(4) 0.6061(4) 0.7895(2) 0.076(2) Uani 1 1 d . . . . .
H55A H 0.818724 0.588486 0.825995 0.091 Uiso 1 1 calc R U . . .
C56A C 0.8190(3) 0.5710(3) 0.7334(2) 0.0551(15) Uani 1 1 d D . . . .
C57A C 0.9179(3) 0.6869(2) 0.6237(2) 0.0380(10) Uani 1 1 d . . . . .
H57A H 0.863389 0.674459 0.585628 0.046 Uiso 1 1 calc R U . . .
C58A C 1.0146(3) 0.6573(2) 0.6145(2) 0.0434(11) Uani 1 1 d . . . . .
H58A H 1.006391 0.610874 0.610177 0.065 Uiso 1 1 calc R U . . .
H58B H 1.069837 0.667115 0.651716 0.065 Uiso 1 1 calc R U . . .
H58C H 1.030107 0.674825 0.575693 0.065 Uiso 1 1 calc R U . . .
C59A C 0.9265(5) 0.7596(2) 0.6223(3) 0.0729(19) Uani 1 1 d . . . . .
H59A H 0.862826 0.778791 0.625910 0.109 Uiso 1 1 calc R U . . .
H59B H 0.941235 0.772781 0.581734 0.109 Uiso 1 1 calc R U . . .
H59C H 0.980867 0.773751 0.658159 0.109 Uiso 1 1 calc R U . . .
C60X C 0.7773(11) 0.5028(7) 0.7296(10) 0.078(2) Uani 0.63(3) 1 d D . P B 1
H60X H 0.786158 0.485276 0.688040 0.093 Uiso 0.63(3) 1 calc R U P B 1
C61X C 0.6615(9) 0.4975(11) 0.7257(6) 0.078(2) Uani 0.63(3) 1 d D . P B 1
H61A H 0.648081 0.512371 0.766099 0.117 Uiso 0.63(3) 1 calc R U P B 1
H61B H 0.640260 0.452823 0.718406 0.117 Uiso 0.63(3) 1 calc R U P B 1
H61C H 0.624044 0.523899 0.690289 0.117 Uiso 0.63(3) 1 calc R U P B 1
C62X C 0.8318(9) 0.4567(9) 0.7804(7) 0.078(2) Uani 0.63(3) 1 d D . P B 1
H62A H 0.904354 0.458958 0.783438 0.117 Uiso 0.63(3) 1 calc R U P B 1
H62B H 0.807863 0.413156 0.768773 0.117 Uiso 0.63(3) 1 calc R U P B 1
H62C H 0.818644 0.468086 0.821828 0.117 Uiso 0.63(3) 1 calc R U P B 1
C60Y C 0.7655(17) 0.5087(12) 0.7303(15) 0.078(2) Uani 0.37(3) 1 d D . P B 2
H60Y H 0.766342 0.481757 0.692046 0.093 Uiso 0.37(3) 1 calc R U P B 2
C61Y C 0.6562(15) 0.5301(17) 0.7369(11) 0.078(2) Uani 0.37(3) 1 d D . P B 2
H61D H 0.662829 0.556803 0.775135 0.117 Uiso 0.37(3) 1 calc R U P B 2
H61E H 0.616231 0.492047 0.740739 0.117 Uiso 0.37(3) 1 calc R U P B 2
H61F H 0.622440 0.554442 0.698790 0.117 Uiso 0.37(3) 1 calc R U P B 2
C62Y C 0.8137(17) 0.4777(15) 0.7962(11) 0.078(2) Uani 0.37(3) 1 d D . P B 2
H62D H 0.887241 0.479353 0.803970 0.117 Uiso 0.37(3) 1 calc R U P B 2
H62E H 0.791978 0.433036 0.796019 0.117 Uiso 0.37(3) 1 calc R U P B 2
H62F H 0.792430 0.501028 0.830201 0.117 Uiso 0.37(3) 1 calc R U P B 2
Sm1B Sm 0.49187(2) 0.45524(2) 0.02282(2) 0.01938(5) Uani 1 1 d . . . . .
O1B O 0.52298(19) 0.39171(12) -0.05740(12) 0.0231(5) Uani 1 1 d . . . . .
O2B O 0.64485(19) 0.39384(12) 0.06367(12) 0.0248(6) Uani 1 1 d . . . . .
O3B O 0.42686(18) 0.36728(12) 0.06279(11) 0.0207(5) Uani 1 1 d . . . . .
O4B O 0.31929(18) 0.44156(12) -0.03859(12) 0.0262(6) Uani 1 1 d . . . . .
N1B N 0.5639(2) 0.33022(15) -0.05528(14) 0.0228(6) Uani 1 1 d . . . . .
N2B N 0.7841(2) 0.33363(16) 0.08074(15) 0.0268(7) Uani 1 1 d D . . . .
H2B H 0.811(3) 0.3050(18) 0.0613(19) 0.040 Uiso 1 1 d D U . . .
N3B N 0.3395(2) 0.33095(15) 0.05090(14) 0.0212(6) Uani 1 1 d . . . . .
N4B N 0.1603(2) 0.40586(15) -0.07733(15) 0.0230(7) Uani 1 1 d D . . . .
H4B H 0.115(3) 0.3811(19) -0.067(2) 0.035 Uiso 1 1 d D U . . .
C1B C 0.5106(3) 0.28386(18) -0.02168(17) 0.0255(8) Uani 1 1 d . . . . .
H1BA H 0.529724 0.292841 0.024930 0.031 Uiso 1 1 calc R U . . .
H1BB H 0.533423 0.240022 -0.028230 0.031 Uiso 1 1 calc R U . . .
C2B C 0.3958(3) 0.28663(18) -0.04494(17) 0.0262(8) Uani 1 1 d . . . . .
H2BA H 0.375606 0.329437 -0.063189 0.031 Uiso 1 1 calc R U . . .
H2BB H 0.373135 0.254651 -0.079354 0.031 Uiso 1 1 calc R U . . .
C3B C 0.3449(3) 0.27353(18) 0.00914(18) 0.0267(9) Uani 1 1 d . . . . .
H3BA H 0.275680 0.258029 -0.009512 0.032 Uiso 1 1 calc R U . . .
H3BB H 0.381911 0.238937 0.036396 0.032 Uiso 1 1 calc R U . . .
C11B C 0.5624(3) 0.3121(2) -0.12354(17) 0.0312(9) Uani 1 1 d . . . . .
H11G H 0.497260 0.323721 -0.152908 0.037 Uiso 1 1 calc R U . . .
H11H H 0.573753 0.265707 -0.127160 0.037 Uiso 1 1 calc R U . . .
C12B C 0.6483(4) 0.3506(2) -0.1388(2) 0.0442(12) Uani 1 1 d . . . . .
H12I H 0.622044 0.389017 -0.164253 0.053 Uiso 1 1 calc R U . . .
H12J H 0.685829 0.324327 -0.163613 0.053 Uiso 1 1 calc R U . . .
C13B C 0.7177(3) 0.3699(2) -0.0731(2) 0.0341(10) Uani 1 1 d . . . . .
H13G H 0.788716 0.358434 -0.070694 0.041 Uiso 1 1 calc R U . . .
H13H H 0.713423 0.416340 -0.065305 0.041 Uiso 1 1 calc R U . . .
C14B C 0.6758(3) 0.33111(19) -0.02522(17) 0.0241(8) Uani 1 1 d . . . . .
H14H H 0.701878 0.286412 -0.024483 0.029 Uiso 1 1 calc R U . . .
C15B C 0.6990(3) 0.35630(17) 0.04374(18) 0.0229(8) Uani 1 1 d . . . . .
C21B C 0.8156(3) 0.3484(2) 0.14850(18) 0.0277(9) Uani 1 1 d . . . . .
C22B C 0.7939(3) 0.3033(2) 0.19173(19) 0.0323(9) Uani 1 1 d . . . . .
C23B C 0.8217(3) 0.3187(2) 0.2567(2) 0.0400(11) Uani 1 1 d . . . . .
H23B H 0.807758 0.289626 0.287359 0.048 Uiso 1 1 calc R U . . .
C24B C 0.8693(4) 0.3758(3) 0.2770(2) 0.0442(11) Uani 1 1 d . . . . .
H24B H 0.887429 0.385587 0.321461 0.053 Uiso 1 1 calc R U . . .
C25B C 0.8909(3) 0.4190(2) 0.2335(2) 0.0408(11) Uani 1 1 d . . . . .
H25B H 0.924090 0.457885 0.248482 0.049 Uiso 1 1 calc R U . . .
C26B C 0.8645(3) 0.4060(2) 0.1681(2) 0.0321(9) Uani 1 1 d . . . . .
C27B C 0.7392(3) 0.2414(2) 0.1698(2) 0.0370(10) Uani 1 1 d . . . . .
H27B H 0.750753 0.230644 0.126831 0.044 Uiso 1 1 calc R U . . .
C28B C 0.6264(4) 0.2482(2) 0.1620(2) 0.0483(12) Uani 1 1 d . . . . .
H28G H 0.601391 0.284152 0.133305 0.072 Uiso 1 1 calc R U . . .
H28H H 0.612314 0.256013 0.203909 0.072 Uiso 1 1 calc R U . . .
H28I H 0.592614 0.208805 0.143558 0.072 Uiso 1 1 calc R U . . .
C29B C 0.7809(4) 0.1861(2) 0.2153(2) 0.0495(12) Uani 1 1 d . . . . .
H29G H 0.854108 0.183660 0.221203 0.074 Uiso 1 1 calc R U . . .
H29H H 0.750250 0.145846 0.196895 0.074 Uiso 1 1 calc R U . . .
H29I H 0.765152 0.193317 0.256854 0.074 Uiso 1 1 calc R U . . .
C30B C 0.8918(3) 0.4519(3) 0.1202(2) 0.0407(10) Uani 1 1 d . . . . .
H30B H 0.839163 0.448411 0.079027 0.049 Uiso 1 1 calc R U . . .
C31B C 0.8976(5) 0.5212(3) 0.1418(3) 0.0700(17) Uani 1 1 d . . . . .
H31D H 0.833710 0.533636 0.151246 0.105 Uiso 1 1 calc R U . . .
H31E H 0.910516 0.548461 0.107531 0.105 Uiso 1 1 calc R U . . .
H31F H 0.952327 0.526216 0.180370 0.105 Uiso 1 1 calc R U . . .
C32B C 0.9930(4) 0.4311(3) 0.1077(3) 0.0644(17) Uani 1 1 d . . . . .
H32D H 0.988337 0.386698 0.092928 0.097 Uiso 1 1 calc R U . . .
H32E H 1.045911 0.434786 0.147479 0.097 Uiso 1 1 calc R U . . .
H32F H 1.009415 0.458745 0.074829 0.097 Uiso 1 1 calc R U . . .
C41B C 0.3242(3) 0.3092(2) 0.11513(18) 0.0296(9) Uani 1 1 d . . . . .
H41C H 0.388340 0.294134 0.143340 0.036 Uiso 1 1 calc R U . . .
H41D H 0.274154 0.274201 0.109577 0.036 Uiso 1 1 calc R U . . .
C42B C 0.2857(4) 0.3690(2) 0.1432(2) 0.0394(11) Uani 1 1 d . . . . .
H42C H 0.230539 0.357785 0.163774 0.047 Uiso 1 1 calc R U . . .
H42D H 0.340664 0.389457 0.175595 0.047 Uiso 1 1 calc R U . . .
C43B C 0.2475(3) 0.4137(2) 0.08623(19) 0.0316(9) Uani 1 1 d . . . . .
H43C H 0.178989 0.429443 0.085372 0.038 Uiso 1 1 calc R U . . .
H43D H 0.293037 0.450840 0.088161 0.038 Uiso 1 1 calc R U . . .
C44B C 0.2469(3) 0.37262(18) 0.02790(17) 0.0226(8) Uani 1 1 d . . . . .
H44B H 0.185954 0.344617 0.019638 0.027 Uiso 1 1 calc R U . . .
C45B C 0.2466(3) 0.40927(17) -0.03266(17) 0.0216(8) Uani 1 1 d . . . . .
C51B C 0.1396(3) 0.44100(18) -0.13712(17) 0.0234(9) Uani 1 1 d . . . . .
C52B C 0.1439(3) 0.4085(2) -0.19281(19) 0.0332(9) Uani 1 1 d . . . . .
C53B C 0.1191(3) 0.4426(2) -0.25022(19) 0.0394(11) Uani 1 1 d . . . . .
H53B H 0.121151 0.421909 -0.289231 0.047 Uiso 1 1 calc R U . . .
C54B C 0.0918(3) 0.5062(2) -0.2510(2) 0.0378(10) Uani 1 1 d . . . . .
H54B H 0.075002 0.528653 -0.290559 0.045 Uiso 1 1 calc R U . . .
C55B C 0.0884(3) 0.5374(2) -0.19529(18) 0.0318(9) Uani 1 1 d . . . . .
H55B H 0.068637 0.581038 -0.197028 0.038 Uiso 1 1 calc R U . . .
C56B C 0.1135(3) 0.50613(19) -0.13625(18) 0.0246(8) Uani 1 1 d . . . . .
C57B C 0.1734(4) 0.3386(2) -0.1937(2) 0.0493(12) Uani 1 1 d . . . . .
H57B H 0.193911 0.323754 -0.148136 0.059 Uiso 1 1 calc R U . . .
C58B C 0.2648(5) 0.3310(3) -0.2225(3) 0.089(2) Uani 1 1 d . . . . .
H58D H 0.290921 0.287338 -0.215140 0.134 Uiso 1 1 calc R U . . .
H58E H 0.317272 0.361396 -0.202070 0.134 Uiso 1 1 calc R U . . .
H58F H 0.244649 0.339431 -0.268690 0.134 Uiso 1 1 calc R U . . .
C59B C 0.0835(6) 0.2992(3) -0.2272(3) 0.093(2) Uani 1 1 d . . . . .
H59D H 0.028199 0.305900 -0.206194 0.139 Uiso 1 1 calc R U . . .
H59E H 0.101949 0.253848 -0.224836 0.139 Uiso 1 1 calc R U . . .
H59F H 0.061997 0.312282 -0.272209 0.139 Uiso 1 1 calc R U . . .
C60B C 0.1109(3) 0.53967(19) -0.07399(18) 0.0291(9) Uani 1 1 d . . . . .
H60B H 0.169767 0.524033 -0.040256 0.035 Uiso 1 1 calc R U . . .
C61B C 0.1203(3) 0.6127(2) -0.0778(2) 0.0392(10) Uani 1 1 d . . . . .
H61G H 0.181054 0.623401 -0.092152 0.059 Uiso 1 1 calc R U . . .
H61H H 0.124768 0.631341 -0.035421 0.059 Uiso 1 1 calc R U . . .
H61I H 0.061050 0.629810 -0.108418 0.059 Uiso 1 1 calc R U . . .
C62B C 0.0156(3) 0.5225(2) -0.0525(2) 0.0409(11) Uani 1 1 d . . . . .
H62G H 0.008800 0.475882 -0.051515 0.061 Uiso 1 1 calc R U . . .
H62H H -0.043165 0.540703 -0.082557 0.061 Uiso 1 1 calc R U . . .
H62I H 0.020222 0.539805 -0.009473 0.061 Uiso 1 1 calc R U . . .
S1S S 0.64437(8) 0.78672(5) 0.48480(5) 0.0290(2) Uani 1 1 d . . . . .
S2S S 0.36563(8) 0.79326(5) 0.53867(5) 0.0287(2) Uani 1 1 d . . . . .
S3S S 1.03684(7) 0.47006(4) 0.55069(5) 0.0263(2) Uani 1 1 d . . . . .
S4S S -0.00278(7) 0.27663(5) -0.00587(5) 0.0296(2) Uani 1 1 d . . . . .
S5S S 0.65074(8) 0.59907(5) 0.01361(5) 0.0319(2) Uani 1 1 d . . . . .
S6S S 0.38817(7) 0.61514(5) 0.06608(5) 0.0282(2) Uani 1 1 d . . . . .
C1S C 0.7317(4) 0.7690(2) 0.4348(2) 0.0444(11) Uani 1 1 d . . . . .
C2S C 0.2783(4) 0.7856(2) 0.5905(2) 0.0383(11) Uani 1 1 d . . . . .
C3S C 1.0076(5) 0.3999(3) 0.5007(3) 0.0615(15) Uani 1 1 d . . . . .
C4S C 0.0040(4) 0.2167(2) -0.0664(3) 0.0485(12) Uani 1 1 d . . . . .
C5S C 0.7333(4) 0.5823(2) -0.0397(2) 0.0448(12) Uani 1 1 d . . . . .
C6S C 0.2989(4) 0.6068(2) 0.1167(2) 0.0412(11) Uani 1 1 d . . . . .
F1S F 0.8182(2) 0.74605(15) 0.46960(16) 0.0618(8) Uani 1 1 d . . . . .
F2S F 0.7509(3) 0.82171(17) 0.40544(15) 0.0730(10) Uani 1 1 d . . . . .
F3S F 0.6923(3) 0.72659(17) 0.39000(16) 0.0687(10) Uani 1 1 d . . . . .
F4S F 0.3172(2) 0.74876(13) 0.64108(13) 0.0496(7) Uani 1 1 d . . . . .
F5S F 0.2591(2) 0.84243(12) 0.61182(13) 0.0509(7) Uani 1 1 d . . . . .
F6S F 0.1919(2) 0.75906(14) 0.55967(15) 0.0554(7) Uani 1 1 d . . . . .
F7S F 1.0789(4) 0.3913(2) 0.4688(2) 0.1055(15) Uani 1 1 d . . . . .
F8S F 0.9200(3) 0.4051(2) 0.4602(2) 0.1114(16) Uani 1 1 d . . . . .
F9S F 1.0068(3) 0.34815(17) 0.5358(2) 0.0970(13) Uani 1 1 d . . . . .
F10S F 0.0907(2) 0.22305(16) -0.08393(15) 0.0646(8) Uani 1 1 d . . . . .
F11S F -0.0700(3) 0.22442(18) -0.11823(16) 0.0765(10) Uani 1 1 d . . . . .
F12S F -0.0012(3) 0.15820(13) -0.04516(19) 0.0761(10) Uani 1 1 d . . . . .
F13S F 0.7657(2) 0.63645(15) -0.05968(16) 0.0688(9) Uani 1 1 d . . . . .
F14S F 0.8123(2) 0.54809(17) -0.01063(17) 0.0695(10) Uani 1 1 d . . . . .
F15S F 0.6844(3) 0.54946(15) -0.09055(15) 0.0625(9) Uani 1 1 d . . . . .
F16S F 0.21415(19) 0.57960(14) 0.08579(14) 0.0513(7) Uani 1 1 d . . . . .
F17S F 0.3383(2) 0.57183(18) 0.16807(14) 0.0693(9) Uani 1 1 d . . . . .
F18S F 0.2772(3) 0.66421(15) 0.13670(18) 0.0810(11) Uani 1 1 d . . . . .
O1S O 0.6335(2) 0.72449(13) 0.51302(13) 0.0321(6) Uani 1 1 d . . . . .
O2S O 0.5542(2) 0.80728(14) 0.43898(15) 0.0407(7) Uani 1 1 d . . . . .
O3S O 0.6946(2) 0.83395(14) 0.52882(14) 0.0384(7) Uani 1 1 d . . . . .
O4S O 0.3789(2) 0.72740(12) 0.52033(13) 0.0292(6) Uani 1 1 d . . . . .
O5S O 0.4541(2) 0.82004(14) 0.58078(15) 0.0399(7) Uani 1 1 d . . . . .
O6S O 0.3134(2) 0.83343(14) 0.48771(14) 0.0398(7) Uani 1 1 d . . . . .
O7S O 1.1316(2) 0.45619(18) 0.59389(13) 0.0438(7) Uani 1 1 d . . . . .
O8S O 0.9530(2) 0.47562(15) 0.57976(15) 0.0461(8) Uani 1 1 d . . . . .
O9S O 1.0401(2) 0.51849(15) 0.50368(14) 0.0387(7) Uani 1 1 d . . . . .
O10S O 0.0834(2) 0.26287(16) 0.04502(15) 0.0437(7) Uani 1 1 d . . . . .
O11S O 0.0032(2) 0.33612(15) -0.03922(15) 0.0397(7) Uani 1 1 d . . . . .
O12S O -0.0992(2) 0.26488(14) 0.00768(15) 0.0385(7) Uani 1 1 d . . . . .
O13S O 0.6276(2) 0.53523(13) 0.03337(14) 0.0327(6) Uani 1 1 d . . . . .
O14S O 0.5659(2) 0.63035(13) -0.02792(15) 0.0403(7) Uani 1 1 d . . . . .
O15S O 0.7102(2) 0.63723(14) 0.06376(14) 0.0417(7) Uani 1 1 d . . . . .
O16S O 0.4040(2) 0.54951(14) 0.05159(16) 0.0410(8) Uani 1 1 d . . . . .
O17S O 0.4737(2) 0.64550(18) 0.10792(15) 0.0509(8) Uani 1 1 d D . . . .
O18S O 0.3376(2) 0.65337(15) 0.01350(15) 0.0441(8) Uani 1 1 d . . . . .
O21S O 0.5444(2) 0.70258(14) 0.62457(13) 0.0338(7) Uani 1 1 d D . . . .
H21O H 0.526(4) 0.7371(16) 0.610(2) 0.051 Uiso 1 1 d D U . . .
O22S O 0.4662(2) 0.68649(14) 0.41137(13) 0.0328(6) Uani 1 1 d D . . . .
H22O H 0.481(4) 0.7249(14) 0.405(2) 0.049 Uiso 1 1 d D U . . .
O23S O 0.5416(2) 0.47105(14) 0.14044(13) 0.0399(7) Uani 1 1 d D . . . .
H23O H 0.551(3) 0.5121(10) 0.146(2) 0.060 Uiso 1 1 d D U . . .
O24S O 0.4585(2) 0.52333(14) -0.07303(14) 0.0345(7) Uani 1 1 d D . . . .
H24O H 0.484(4) 0.5603(16) -0.062(2) 0.052 Uiso 1 1 d D U . . .
C11X C 0.6135(18) 0.6869(15) 0.6853(7) 0.058(6) Uani 0.44(3) 1 d D . P C 1
H11C H 0.680435 0.704823 0.685501 0.069 Uiso 0.44(3) 1 calc R U P C 1
H11D H 0.620566 0.639806 0.688464 0.069 Uiso 0.44(3) 1 calc R U P C 1
C12X C 0.583(2) 0.710(2) 0.7424(8) 0.094(10) Uani 0.44(3) 1 d D . P C 1
H12C H 0.511734 0.700393 0.738499 0.141 Uiso 0.44(3) 1 calc R U P C 1
H12D H 0.592719 0.756783 0.745892 0.141 Uiso 0.44(3) 1 calc R U P C 1
H12E H 0.623933 0.689700 0.780825 0.141 Uiso 0.44(3) 1 calc R U P C 1
C11Y C 0.6372(9) 0.7163(11) 0.6707(9) 0.054(4) Uani 0.56(3) 1 d D . P C 2
H11E H 0.680041 0.743424 0.650389 0.065 Uiso 0.56(3) 1 calc R U P C 2
H11F H 0.673660 0.675822 0.684117 0.065 Uiso 0.56(3) 1 calc R U P C 2
C12Y C 0.6195(13) 0.7491(11) 0.7273(8) 0.073(6) Uani 0.56(3) 1 d D . P C 2
H12F H 0.604466 0.794215 0.717079 0.110 Uiso 0.56(3) 1 calc R U P C 2
H12G H 0.679872 0.745799 0.762617 0.110 Uiso 0.56(3) 1 calc R U P C 2
H12H H 0.562513 0.729154 0.739964 0.110 Uiso 0.56(3) 1 calc R U P C 2
C13S C 0.4198(6) 0.6618(3) 0.3499(2) 0.0863(19) Uani 1 1 d D . . . .
H13C H 0.350425 0.648197 0.349582 0.104 Uiso 0.673(10) 1 calc R U P D 1
H13D H 0.457404 0.623484 0.341836 0.104 Uiso 0.673(10) 1 calc R U P D 1
H13E H 0.394038 0.618594 0.355927 0.104 Uiso 0.327(10) 1 calc R U P D 2
H13F H 0.360740 0.688937 0.331331 0.104 Uiso 0.327(10) 1 calc R U P D 2
C14X C 0.4157(9) 0.7085(5) 0.2972(4) 0.0863(19) Uani 0.673(10) 1 d D . P D 1
H14B H 0.395217 0.686550 0.255763 0.130 Uiso 0.673(10) 1 calc R U P D 1
H14C H 0.482397 0.727625 0.301474 0.130 Uiso 0.673(10) 1 calc R U P D 1
H14D H 0.366891 0.742125 0.299485 0.130 Uiso 0.673(10) 1 calc R U P D 1
C14Y C 0.4781(16) 0.6569(11) 0.3042(7) 0.0863(19) Uani 0.327(10) 1 d D . P D 2
H14E H 0.438470 0.635896 0.265506 0.130 Uiso 0.327(10) 1 calc R U P D 2
H14F H 0.538696 0.631737 0.322062 0.130 Uiso 0.327(10) 1 calc R U P D 2
H14G H 0.497461 0.699786 0.293208 0.130 Uiso 0.327(10) 1 calc R U P D 2
C15S C 0.5889(4) 0.4255(3) 0.1885(2) 0.0454(12) Uani 1 1 d . . . . .
H15A H 0.662739 0.428033 0.194360 0.054 Uiso 1 1 calc R U . . .
H15B H 0.567326 0.381935 0.173092 0.054 Uiso 1 1 calc R U . . .
C16S C 0.5648(5) 0.4356(4) 0.2512(2) 0.080(2) Uani 1 1 d . . . . .
H16A H 0.492296 0.429945 0.246509 0.119 Uiso 1 1 calc R U . . .
H16B H 0.584304 0.478979 0.266357 0.119 Uiso 1 1 calc R U . . .
H16C H 0.601756 0.404515 0.282203 0.119 Uiso 1 1 calc R U . . .
C17S C 0.3885(4) 0.5211(4) -0.1339(2) 0.0727(15) Uani 1 1 d D . . . .
H17A H 0.322254 0.510669 -0.125545 0.087 Uiso 0.375(9) 1 calc R U P E 1
H17B H 0.383138 0.565192 -0.151025 0.087 Uiso 0.375(9) 1 calc R U P E 1
H17C H 0.356228 0.478434 -0.140549 0.087 Uiso 0.625(9) 1 calc R U P E 2
H17D H 0.335221 0.553521 -0.135792 0.087 Uiso 0.625(9) 1 calc R U P E 2
C18X C 0.3992(12) 0.4822(9) -0.1827(6) 0.0727(15) Uani 0.375(9) 1 d D . P E 1
H18A H 0.353103 0.496051 -0.222708 0.109 Uiso 0.375(9) 1 calc R U P E 1
H18B H 0.383645 0.438113 -0.173201 0.109 Uiso 0.375(9) 1 calc R U P E 1
H18C H 0.468709 0.484627 -0.187137 0.109 Uiso 0.375(9) 1 calc R U P E 1
C18Y C 0.4403(7) 0.5333(6) -0.1827(4) 0.0727(15) Uani 0.625(9) 1 d D . P E 2
H18D H 0.393487 0.528859 -0.224876 0.109 Uiso 0.625(9) 1 calc R U P E 2
H18E H 0.495506 0.502580 -0.178928 0.109 Uiso 0.625(9) 1 calc R U P E 2
H18F H 0.467598 0.576780 -0.177823 0.109 Uiso 0.625(9) 1 calc R U P E 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O3A Sm1A O1A 90.11(9) . . ?
O3A Sm1A O4A 71.26(8) . . ?
O1A Sm1A O4A 78.25(8) . . ?
O3A Sm1A O2A 80.90(9) . . ?
O1A Sm1A O2A 72.32(8) . . ?
O4A Sm1A O2A 139.10(9) . . ?
O3A Sm1A O1S 96.34(9) . . ?
O1A Sm1A O1S 145.88(9) . . ?
O4A Sm1A O1S 72.32(9) . . ?
O2A Sm1A O1S 141.78(9) . . ?
O3A Sm1A O22S 77.65(9) . . ?
O1A Sm1A O22S 142.41(9) . . ?
O4A Sm1A O22S 128.45(9) . . ?
O2A Sm1A O22S 70.71(9) . . ?
O1S Sm1A O22S 71.47(9) . . ?
O3A Sm1A O21S 143.73(9) . . ?
O1A Sm1A O21S 81.10(9) . . ?
O4A Sm1A O21S 72.50(9) . . ?
O2A Sm1A O21S 128.15(9) . . ?
O1S Sm1A O21S 73.97(10) . . ?
O22S Sm1A O21S 128.36(10) . . ?
O3A Sm1A O4S 147.21(9) . . ?
O1A Sm1A O4S 101.58(9) . . ?
O4A Sm1A O4S 140.88(8) . . ?
O2A Sm1A O4S 73.89(9) . . ?
O1S Sm1A O4S 90.90(9) . . ?
O22S Sm1A O4S 74.48(9) . . ?
O21S Sm1A O4S 68.92(9) . . ?
N1A O1A Sm1A 139.6(2) . . ?
C15A O2A Sm1A 134.3(2) . . ?
N3A O3A Sm1A 131.31(19) . . ?
C45A O4A Sm1A 137.0(2) . . ?
O1A N1A C11A 108.0(3) . . ?
O1A N1A C14A 111.9(3) . . ?
C11A N1A C14A 100.3(3) . . ?
O1A N1A C1A 111.9(3) . . ?
C11A N1A C1A 110.2(3) . . ?
C14A N1A C1A 113.7(3) . . ?
C15A N2A C21A 122.1(3) . . ?
O3A N3A C41A 106.9(3) . . ?
O3A N3A C3A 112.2(3) . . ?
C41A N3A C3A 114.8(3) . . ?
O3A N3A C44A 110.8(3) . . ?
C41A N3A C44A 101.1(3) . . ?
C3A N3A C44A 110.4(3) . . ?
C45A N4A C51A 122.7(3) . . ?
C2A C1A N1A 114.3(3) . . ?
C1A C2A C3A 111.0(3) . . ?
N3A C3A C2A 112.8(3) . . ?
N1A C11A C12A 104.3(3) . . ?
C11A C12A C13A 105.3(3) . . ?
C14A C13A C12A 104.6(3) . . ?
C15A C14A C13A 114.3(3) . . ?
C15A C14A N1A 114.5(3) . . ?
C13A C14A N1A 102.7(3) . . ?
O2A C15A N2A 123.4(3) . . ?
O2A C15A C14A 123.6(3) . . ?
N2A C15A C14A 113.0(3) . . ?
C22A C21A C26A 123.6(4) . . ?
C22A C21A N2A 118.6(4) . . ?
C26A C21A N2A 117.9(4) . . ?
C21A C22A C23A 117.1(4) . . ?
C21A C22A C27X 125.8(6) . . ?
C23A C22A C27X 116.4(7) . . ?
C21A C22A C27Y 113.9(9) . . ?
C23A C22A C27Y 126.1(8) . . ?
C24A C23A C22A 121.4(5) . . ?
C23A C24A C25A 120.3(4) . . ?
C24A C25A C26A 120.3(4) . . ?
C21A C26A C25A 117.3(4) . . ?
C21A C26A C30A 123.3(4) . . ?
C25A C26A C30A 119.4(4) . . ?
C28X C27X C22A 108.3(11) . . ?
C28X C27X C29X 110.8(11) . . ?
C22A C27X C29X 118.1(10) . . ?
C28Y C27Y C29Y 110.1(19) . . ?
C28Y C27Y C22A 117.8(15) . . ?
C29Y C27Y C22A 99.5(16) . . ?
C31A C30A C32A 111.1(4) . . ?
C31A C30A C26A 111.4(4) . . ?
C32A C30A C26A 111.8(4) . . ?
N3A C41A C42A 103.7(3) . . ?
C41A C42A C43A 105.9(3) . . ?
C44A C43A C42A 103.5(3) . . ?
C45A C44A N3A 112.5(3) . . ?
C45A C44A C43A 116.8(3) . . ?
N3A C44A C43A 102.7(3) . . ?
O4A C45A N4A 121.7(3) . . ?
O4A C45A C44A 123.8(3) . . ?
N4A C45A C44A 114.5(3) . . ?
C56A C51A C52A 123.1(4) . . ?
C56A C51A N4A 118.8(4) . . ?
C52A C51A N4A 118.1(4) . . ?
C51A C52A C53A 116.7(5) . . ?
C51A C52A C57A 120.6(4) . . ?
C53A C52A C57A 122.7(5) . . ?
C54A C53A C52A 120.1(6) . . ?
C55A C54A C53A 121.1(5) . . ?
C54A C55A C56A 121.5(6) . . ?
C55A C56A C51A 117.6(6) . . ?
C55A C56A C60Y 118.9(14) . . ?
C51A C56A C60Y 123.3(14) . . ?
C55A C56A C60X 121.6(9) . . ?
C51A C56A C60X 120.7(9) . . ?
C52A C57A C58A 111.5(4) . . ?
C52A C57A C59A 115.2(4) . . ?
C58A C57A C59A 109.3(4) . . ?
C62X C60X C56A 116.4(12) . . ?
C62X C60X C61X 108.0(10) . . ?
C56A C60X C61X 115.3(12) . . ?
C56A C60Y C62Y 103.3(18) . . ?
C56A C60Y C61Y 102.3(18) . . ?
C62Y C60Y C61Y 103.7(19) . . ?
O1B Sm1B O3B 88.61(9) . . ?
O1B Sm1B O4B 81.74(9) . . ?
O3B Sm1B O4B 72.25(8) . . ?
O1B Sm1B O2B 70.46(9) . . ?
O3B Sm1B O2B 79.61(9) . . ?
O4B Sm1B O2B 140.65(8) . . ?
O1B Sm1B O24S 74.74(9) . . ?
O3B Sm1B O24S 140.14(9) . . ?
O4B Sm1B O24S 69.70(9) . . ?
O2B Sm1B O24S 125.36(9) . . ?
O1B Sm1B O16S 147.28(10) . . ?
O3B Sm1B O16S 106.88(8) . . ?
O4B Sm1B O16S 76.17(10) . . ?
O2B Sm1B O16S 139.61(10) . . ?
O24S Sm1B O16S 75.11(10) . . ?
O1B Sm1B O13S 100.90(9) . . ?
O3B Sm1B O13S 149.16(9) . . ?
O4B Sm1B O13S 137.83(9) . . ?
O2B Sm1B O13S 76.22(9) . . ?
O24S Sm1B O13S 70.56(10) . . ?
O16S Sm1B O13S 80.61(10) . . ?
O1B Sm1B O23S 142.04(9) . . ?
O3B Sm1B O23S 76.20(10) . . ?
O4B Sm1B O23S 124.20(9) . . ?
O2B Sm1B O23S 72.65(9) . . ?
O24S Sm1B O23S 136.77(10) . . ?
O16S Sm1B O23S 70.59(10) . . ?
O13S Sm1B O23S 78.50(10) . . ?
N1B O1B Sm1B 130.76(19) . . ?
C15B O2B Sm1B 138.8(2) . . ?
N3B O3B Sm1B 139.81(19) . . ?
C45B O4B Sm1B 135.3(2) . . ?
O1B N1B C1B 111.9(3) . . ?
O1B N1B C11B 106.7(3) . . ?
C1B N1B C11B 114.3(3) . . ?
O1B N1B C14B 111.0(3) . . ?
C1B N1B C14B 111.3(3) . . ?
C11B N1B C14B 101.1(3) . . ?
C15B N2B C21B 122.0(3) . . ?
O3B N3B C3B 112.4(3) . . ?
O3B N3B C41B 107.4(3) . . ?
C3B N3B C41B 109.8(3) . . ?
O3B N3B C44B 111.1(3) . . ?
C3B N3B C44B 114.8(3) . . ?
C41B N3B C44B 100.4(3) . . ?
C45B N4B C51B 124.1(3) . . ?
N1B C1B C2B 113.5(3) . . ?
C3B C2B C1B 111.6(3) . . ?
N3B C3B C2B 114.1(3) . . ?
N1B C11B C12B 104.3(3) . . ?
C11B C12B C13B 106.0(3) . . ?
C14B C13B C12B 103.1(3) . . ?
N1B C14B C13B 103.1(3) . . ?
N1B C14B C15B 111.7(3) . . ?
C13B C14B C15B 116.4(3) . . ?
O2B C15B N2B 122.4(3) . . ?
O2B C15B C14B 123.8(3) . . ?
N2B C15B C14B 113.8(3) . . ?
C26B C21B C22B 123.0(4) . . ?
C26B C21B N2B 119.5(3) . . ?
C22B C21B N2B 117.5(4) . . ?
C23B C22B C21B 117.2(4) . . ?
C23B C22B C27B 120.3(4) . . ?
C21B C22B C27B 122.5(4) . . ?
C24B C23B C22B 120.7(4) . . ?
C23B C24B C25B 120.9(4) . . ?
C24B C25B C26B 120.7(4) . . ?
C25B C26B C21B 117.5(4) . . ?
C25B C26B C30B 121.1(4) . . ?
C21B C26B C30B 121.4(4) . . ?
C22B C27B C28B 111.6(4) . . ?
C22B C27B C29B 111.6(4) . . ?
C28B C27B C29B 110.8(4) . . ?
C26B C30B C31B 113.6(4) . . ?
C26B C30B C32B 108.7(4) . . ?
C31B C30B C32B 109.8(4) . . ?
N3B C41B C42B 104.4(3) . . ?
C43B C42B C41B 105.5(3) . . ?
C44B C43B C42B 104.3(3) . . ?
C45B C44B C43B 115.0(3) . . ?
C45B C44B N3B 113.6(3) . . ?
C43B C44B N3B 102.6(3) . . ?
O4B C45B N4B 123.5(3) . . ?
O4B C45B C44B 122.2(3) . . ?
N4B C45B C44B 114.3(3) . . ?
C52B C51B C56B 123.2(4) . . ?
C52B C51B N4B 118.4(3) . . ?
C56B C51B N4B 118.3(3) . . ?
C51B C52B C53B 117.4(4) . . ?
C51B C52B C57B 123.2(4) . . ?
C53B C52B C57B 119.4(4) . . ?
C54B C53B C52B 120.7(4) . . ?
C55B C54B C53B 120.9(4) . . ?
C54B C55B C56B 121.1(4) . . ?
C55B C56B C51B 116.7(4) . . ?
C55B C56B C60B 122.1(4) . . ?
C51B C56B C60B 121.2(3) . . ?
C59B C57B C52B 110.0(5) . . ?
C59B C57B C58B 113.7(5) . . ?
C52B C57B C58B 110.5(5) . . ?
C56B C60B C62B 111.2(3) . . ?
C56B C60B C61B 113.1(3) . . ?
C62B C60B C61B 109.8(4) . . ?
O3S S1S O2S 116.20(18) . . ?
O3S S1S O1S 115.11(18) . . ?
O2S S1S O1S 113.09(17) . . ?
O3S S1S C1S 104.5(2) . . ?
O2S S1S C1S 103.4(2) . . ?
O1S S1S C1S 102.2(2) . . ?
O6S S2S O5S 116.28(19) . . ?
O6S S2S O4S 114.93(18) . . ?
O5S S2S O4S 113.43(18) . . ?
O6S S2S C2S 103.8(2) . . ?
O5S S2S C2S 103.1(2) . . ?
O4S S2S C2S 102.93(18) . . ?
O7S S3S O8S 115.35(18) . . ?
O7S S3S O9S 114.92(18) . . ?
O8S S3S O9S 114.30(18) . . ?
O7S S3S C3S 104.9(3) . . ?
O8S S3S C3S 103.8(3) . . ?
O9S S3S C3S 101.2(3) . . ?
O10S S4S O12S 115.96(19) . . ?
O10S S4S O11S 114.62(19) . . ?
O12S S4S O11S 114.26(18) . . ?
O10S S4S C4S 103.4(2) . . ?
O12S S4S C4S 103.5(2) . . ?
O11S S4S C4S 102.6(2) . . ?
O15S S5S O14S 116.20(18) . . ?
O15S S5S O13S 114.61(18) . . ?
O14S S5S O13S 113.40(17) . . ?
O15S S5S C5S 104.7(2) . . ?
O14S S5S C5S 103.1(2) . . ?
O13S S5S C5S 102.56(19) . . ?
O18S S6S O16S 115.8(2) . . ?
O18S S6S O17S 114.5(2) . . ?
O16S S6S O17S 114.5(2) . . ?
O18S S6S C6S 105.1(2) . . ?
O16S S6S C6S 101.24(19) . . ?
O17S S6S C6S 103.3(2) . . ?
F3S C1S F2S 107.7(4) . . ?
F3S C1S F1S 108.5(4) . . ?
F2S C1S F1S 108.4(4) . . ?
F3S C1S S1S 110.7(3) . . ?
F2S C1S S1S 110.1(4) . . ?
F1S C1S S1S 111.3(3) . . ?
F5S C2S F6S 108.7(4) . . ?
F5S C2S F4S 108.0(4) . . ?
F6S C2S F4S 107.3(4) . . ?
F5S C2S S2S 110.2(3) . . ?
F6S C2S S2S 111.6(3) . . ?
F4S C2S S2S 110.9(3) . . ?
F8S C3S F9S 108.5(5) . . ?
F8S C3S F7S 109.7(6) . . ?
F9S C3S F7S 106.9(5) . . ?
F8S C3S S3S 111.4(4) . . ?
F9S C3S S3S 111.0(5) . . ?
F7S C3S S3S 109.2(4) . . ?
F12S C4S F11S 108.1(4) . . ?
F12S C4S F10S 108.4(4) . . ?
F11S C4S F10S 107.6(4) . . ?
F12S C4S S4S 112.1(4) . . ?
F11S C4S S4S 110.9(4) . . ?
F10S C4S S4S 109.6(3) . . ?
F14S C5S F13S 108.5(4) . . ?
F14S C5S F15S 107.5(4) . . ?
F13S C5S F15S 108.5(4) . . ?
F14S C5S S5S 111.6(3) . . ?
F13S C5S S5S 110.2(3) . . ?
F15S C5S S5S 110.5(3) . . ?
F16S C6S F17S 108.2(4) . . ?
F16S C6S F18S 108.3(4) . . ?
F17S C6S F18S 107.9(4) . . ?
F16S C6S S6S 111.9(3) . . ?
F17S C6S S6S 110.6(3) . . ?
F18S C6S S6S 109.8(3) . . ?
S1S O1S Sm1A 142.38(17) . . ?
S2S O4S Sm1A 143.27(17) . . ?
S5S O13S Sm1B 143.58(17) . . ?
S6S O16S Sm1B 158.05(19) . . ?
C11Y O21S Sm1A 131.8(5) . . ?
C11X O21S Sm1A 129.4(8) . . ?
C13S O22S Sm1A 134.9(3) . . ?
C15S O23S Sm1B 127.6(2) . . ?
C17S O24S Sm1B 134.4(3) . . ?
O21S C11X C12X 114.8(14) . . ?
O21S C11Y C12Y 111.7(9) . . ?
C14Y C13S O22S 118.3(9) . . ?
O22S C13S C14X 113.4(6) . . ?
O23S C15S C16S 113.5(4) . . ?
C18X C17S O24S 123.6(8) . . ?
C18Y C17S O24S 109.0(5) . . ?
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 O3A 2.263(2) . ?
Sm1A O1A 2.289(2) . ?
Sm1A O4A 2.436(2) . ?
Sm1A O2A 2.443(2) . ?
Sm1A O1S 2.453(3) . ?
Sm1A O22S 2.460(3) . ?
Sm1A O21S 2.493(3) . ?
Sm1A O4S 2.496(3) . ?
O1A N1A 1.382(4) . ?
O2A C15A 1.232(4) . ?
O3A N3A 1.391(4) . ?
O4A C45A 1.240(4) . ?
N1A C11A 1.503(4) . ?
N1A C14A 1.523(5) . ?
N1A C1A 1.530(5) . ?
N2A C15A 1.333(5) . ?
N2A C21A 1.456(5) . ?
N3A C41A 1.504(4) . ?
N3A C3A 1.505(4) . ?
N3A C44A 1.511(5) . ?
N4A C45A 1.328(5) . ?
N4A C51A 1.429(5) . ?
C1A C2A 1.519(5) . ?
C2A C3A 1.526(5) . ?
C11A C12A 1.519(6) . ?
C12A C13A 1.535(5) . ?
C13A C14A 1.520(5) . ?
C14A C15A 1.511(5) . ?
C21A C22A 1.382(7) . ?
C21A C26A 1.386(6) . ?
C22A C23A 1.398(7) . ?
C22A C27X 1.532(11) . ?
C22A C27Y 1.552(17) . ?
C23A C24A 1.363(7) . ?
C24A C25A 1.391(7) . ?
C25A C26A 1.400(6) . ?
C26A C30A 1.527(6) . ?
C27X C28X 1.493(14) . ?
C27X C29X 1.533(13) . ?
C27Y C28Y 1.466(17) . ?
C27Y C29Y 1.483(17) . ?
C30A C31A 1.506(6) . ?
C30A C32A 1.519(7) . ?
C41A C42A 1.526(6) . ?
C42A C43A 1.547(6) . ?
C43A C44A 1.536(5) . ?
C44A C45A 1.510(5) . ?
C51A C56A 1.405(6) . ?
C51A C52A 1.405(7) . ?
C52A C53A 1.410(6) . ?
C52A C57A 1.513(6) . ?
C53A C54A 1.404(9) . ?
C54A C55A 1.359(10) . ?
C55A C56A 1.383(8) . ?
C56A C60Y 1.49(2) . ?
C56A C60X 1.532(14) . ?
C57A C58A 1.517(6) . ?
C57A C59A 1.525(7) . ?
C60X C62X 1.512(13) . ?
C60X C61X 1.571(12) . ?
C60Y C62Y 1.55(2) . ?
C60Y C61Y 1.60(2) . ?
Sm1B O1B 2.297(2) . ?
Sm1B O3B 2.299(2) . ?
Sm1B O4B 2.429(2) . ?
Sm1B O2B 2.433(2) . ?
Sm1B O24S 2.455(3) . ?
Sm1B O16S 2.466(3) . ?
Sm1B O13S 2.470(3) . ?
Sm1B O23S 2.476(3) . ?
O1B N1B 1.399(4) . ?
O2B C15B 1.226(4) . ?
O3B N3B 1.388(4) . ?
O4B C45B 1.234(4) . ?
N1B C1B 1.500(5) . ?
N1B C11B 1.510(4) . ?
N1B C14B 1.512(5) . ?
N2B C15B 1.329(5) . ?
N2B C21B 1.449(5) . ?
N3B C3B 1.512(5) . ?
N3B C41B 1.515(4) . ?
N3B C44B 1.519(5) . ?
N4B C45B 1.332(5) . ?
N4B C51B 1.448(5) . ?
C1B C2B 1.530(5) . ?
C2B C3B 1.517(5) . ?
C11B C12B 1.525(6) . ?
C12B C13B 1.554(6) . ?
C13B C14B 1.527(5) . ?
C14B C15B 1.532(5) . ?
C21B C26B 1.394(6) . ?
C21B C22B 1.405(5) . ?
C22B C23B 1.393(6) . ?
C22B C27B 1.515(6) . ?
C23B C24B 1.379(7) . ?
C24B C25B 1.381(7) . ?
C25B C26B 1.392(6) . ?
C26B C30B 1.516(6) . ?
C27B C28B 1.519(6) . ?
C27B C29B 1.533(6) . ?
C30B C31B 1.519(8) . ?
C30B C32B 1.536(7) . ?
C41B C42B 1.538(6) . ?
C42B C43B 1.530(6) . ?
C43B C44B 1.519(5) . ?
C44B C45B 1.509(5) . ?
C51B C52B 1.389(6) . ?
C51B C56B 1.410(6) . ?
C52B C53B 1.394(6) . ?
C52B C57B 1.519(7) . ?
C53B C54B 1.381(7) . ?
C54B C55B 1.374(6) . ?
C55B C56B 1.395(5) . ?
C56B C60B 1.519(5) . ?
C57B C59B 1.512(8) . ?
C57B C58B 1.532(8) . ?
C60B C62B 1.528(6) . ?
C60B C61B 1.537(6) . ?
S1S O3S 1.425(3) . ?
S1S O2S 1.446(3) . ?
S1S O1S 1.459(3) . ?
S1S C1S 1.827(5) . ?
S2S O6S 1.428(3) . ?
S2S O5S 1.439(3) . ?
S2S O4S 1.456(3) . ?
S2S C2S 1.827(4) . ?
S3S O7S 1.430(3) . ?
S3S O8S 1.437(3) . ?
S3S O9S 1.439(3) . ?
S3S C3S 1.807(6) . ?
S4S O10S 1.431(3) . ?
S4S O12S 1.439(3) . ?
S4S O11S 1.448(3) . ?
S4S C4S 1.824(5) . ?
S5S O15S 1.428(3) . ?
S5S O14S 1.440(3) . ?
S5S O13S 1.459(3) . ?
S5S C5S 1.827(4) . ?
S6S O18S 1.420(3) . ?
S6S O16S 1.436(3) . ?
S6S O17S 1.440(3) . ?
S6S C6S 1.830(5) . ?
C1S F3S 1.325(6) . ?
C1S F2S 1.328(6) . ?
C1S F1S 1.328(6) . ?
C2S F5S 1.324(5) . ?
C2S F6S 1.328(5) . ?
C2S F4S 1.334(5) . ?
C3S F8S 1.305(7) . ?
C3S F9S 1.320(8) . ?
C3S F7S 1.333(7) . ?
C4S F12S 1.315(6) . ?
C4S F11S 1.322(6) . ?
C4S F10S 1.336(5) . ?
C5S F14S 1.321(6) . ?
C5S F13S 1.325(5) . ?
C5S F15S 1.327(6) . ?
C6S F16S 1.319(5) . ?
C6S F17S 1.325(6) . ?
C6S F18S 1.333(5) . ?
O21S C11Y 1.438(11) . ?
O21S C11X 1.452(14) . ?
O22S C13S 1.417(6) . ?
O23S C15S 1.439(6) . ?
O24S C17S 1.424(6) . ?
C11X C12X 1.473(16) . ?
C11Y C12Y 1.467(13) . ?
C13S C14Y 1.411(18) . ?
C13S C14X 1.488(10) . ?
C15S C16S 1.476(7) . ?
C17S C18X 1.361(16) . ?
C17S C18Y 1.423(9) . ?
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 C11A -146.7(3) . . . . ?
Sm1A O1A N1A C14A -37.2(4) . . . . ?
Sm1A O1A N1A C1A 91.8(4) . . . . ?
Sm1A O3A N3A C41A 178.9(2) . . . . ?
Sm1A O3A N3A C3A 52.2(4) . . . . ?
Sm1A O3A N3A C44A -71.8(3) . . . . ?
O1A N1A C1A C2A -40.3(4) . . . . ?
C11A N1A C1A C2A -160.6(3) . . . . ?
C14A N1A C1A C2A 87.8(4) . . . . ?
N1A C1A C2A C3A 84.0(4) . . . . ?
O3A N3A C3A C2A 47.0(4) . . . . ?
C41A N3A C3A C2A -75.4(4) . . . . ?
C44A N3A C3A C2A 171.1(3) . . . . ?
C1A C2A C3A N3A -145.7(3) . . . . ?
O1A N1A C11A C12A 73.4(3) . . . . ?
C14A N1A C11A C12A -43.8(4) . . . . ?
C1A N1A C11A C12A -164.0(3) . . . . ?
N1A C11A C12A C13A 24.3(4) . . . . ?
C11A C12A C13A C14A 4.9(4) . . . . ?
C12A C13A C14A C15A -156.5(3) . . . . ?
C12A C13A C14A N1A -31.9(4) . . . . ?
O1A N1A C14A C15A 56.9(4) . . . . ?
C11A N1A C14A C15A 171.2(3) . . . . ?
C1A N1A C14A C15A -71.1(4) . . . . ?
O1A N1A C14A C13A -67.6(3) . . . . ?
C11A N1A C14A C13A 46.7(3) . . . . ?
C1A N1A C14A C13A 164.4(3) . . . . ?
Sm1A O2A C15A N2A 174.7(3) . . . . ?
Sm1A O2A C15A C14A -2.9(5) . . . . ?
C21A N2A C15A O2A -1.4(6) . . . . ?
C21A N2A C15A C14A 176.3(4) . . . . ?
C13A C14A C15A O2A 77.1(5) . . . . ?
N1A C14A C15A O2A -41.0(5) . . . . ?
C13A C14A C15A N2A -100.7(4) . . . . ?
N1A C14A C15A N2A 141.2(3) . . . . ?
C15A N2A C21A C22A -87.2(5) . . . . ?
C15A N2A C21A C26A 92.9(5) . . . . ?
C26A C21A C22A C23A 0.7(8) . . . . ?
N2A C21A C22A C23A -179.2(4) . . . . ?
C26A C21A C22A C27X -169.0(9) . . . . ?
N2A C21A C22A C27X 11.1(10) . . . . ?
C26A C21A C22A C27Y 162.7(16) . . . . ?
N2A C21A C22A C27Y -17.1(17) . . . . ?
C21A C22A C23A C24A 0.2(8) . . . . ?
C27X C22A C23A C24A 170.9(8) . . . . ?
C27Y C22A C23A C24A -159.3(19) . . . . ?
C22A C23A C24A C25A -1.5(8) . . . . ?
C23A C24A C25A C26A 1.9(7) . . . . ?
C22A C21A C26A C25A -0.3(6) . . . . ?
N2A C21A C26A C25A 179.6(4) . . . . ?
C22A C21A C26A C30A 178.4(4) . . . . ?
N2A C21A C26A C30A -1.7(6) . . . . ?
C24A C25A C26A C21A -1.0(6) . . . . ?
C24A C25A C26A C30A -179.7(4) . . . . ?
C21A C22A C27X C28X -95.3(11) . . . . ?
C23A C22A C27X C28X 94.9(13) . . . . ?
C21A C22A C27X C29X 137.7(10) . . . . ?
C23A C22A C27X C29X -32.1(13) . . . . ?
C21A C22A C27Y C28Y -104.3(18) . . . . ?
C23A C22A C27Y C28Y 56(3) . . . . ?
C21A C22A C27Y C29Y 136.9(14) . . . . ?
C23A C22A C27Y C29Y -63(3) . . . . ?
C21A C26A C30A C31A -119.3(4) . . . . ?
C25A C26A C30A C31A 59.4(5) . . . . ?
C21A C26A C30A C32A 115.8(5) . . . . ?
C25A C26A C30A C32A -65.6(5) . . . . ?
O3A N3A C41A C42A 72.6(4) . . . . ?
C3A N3A C41A C42A -162.3(3) . . . . ?
C44A N3A C41A C42A -43.5(4) . . . . ?
N3A C41A C42A C43A 22.8(4) . . . . ?
C41A C42A C43A C44A 6.3(4) . . . . ?
O3A N3A C44A C45A 61.0(4) . . . . ?
C41A N3A C44A C45A 174.1(3) . . . . ?
C3A N3A C44A C45A -63.9(4) . . . . ?
O3A N3A C44A C43A -65.4(3) . . . . ?
C41A N3A C44A C43A 47.6(3) . . . . ?
C3A N3A C44A C43A 169.6(3) . . . . ?
C42A C43A C44A C45A -156.6(3) . . . . ?
C42A C43A C44A N3A -33.0(4) . . . . ?
Sm1A O4A C45A N4A 174.2(2) . . . . ?
Sm1A O4A C45A C44A -5.8(5) . . . . ?
C51A N4A C45A O4A 0.6(6) . . . . ?
C51A N4A C45A C44A -179.3(3) . . . . ?
N3A C44A C45A O4A -27.6(5) . . . . ?
C43A C44A C45A O4A 90.7(4) . . . . ?
N3A C44A C45A N4A 152.3(3) . . . . ?
C43A C44A C45A N4A -89.3(4) . . . . ?
C45A N4A C51A C56A 90.0(5) . . . . ?
C45A N4A C51A C52A -88.7(4) . . . . ?
C56A C51A C52A C53A 0.0(6) . . . . ?
N4A C51A C52A C53A 178.6(4) . . . . ?
C56A C51A C52A C57A 178.6(4) . . . . ?
N4A C51A C52A C57A -2.8(6) . . . . ?
C51A C52A C53A C54A -0.9(6) . . . . ?
C57A C52A C53A C54A -179.5(4) . . . . ?
C52A C53A C54A C55A 1.0(8) . . . . ?
C53A C54A C55A C56A -0.3(8) . . . . ?
C54A C55A C56A C51A -0.6(8) . . . . ?
C54A C55A C56A C60Y -175.2(12) . . . . ?
C54A C55A C56A C60X 176.4(8) . . . . ?
C52A C51A C56A C55A 0.8(7) . . . . ?
N4A C51A C56A C55A -177.9(4) . . . . ?
C52A C51A C56A C60Y 175.1(13) . . . . ?
N4A C51A C56A C60Y -3.5(14) . . . . ?
C52A C51A C56A C60X -176.3(8) . . . . ?
N4A C51A C56A C60X 5.0(9) . . . . ?
C51A C52A C57A C58A -76.9(5) . . . . ?
C53A C52A C57A C58A 101.7(5) . . . . ?
C51A C52A C57A C59A 157.8(4) . . . . ?
C53A C52A C57A C59A -23.6(6) . . . . ?
C55A C56A C60X C62X -51.5(16) . . . . ?
C51A C56A C60X C62X 125.4(13) . . . . ?
C55A C56A C60X C61X 76.5(14) . . . . ?
C51A C56A C60X C61X -106.6(13) . . . . ?
C55A C56A C60Y C62Y -42(2) . . . . ?
C51A C56A C60Y C62Y 143.4(15) . . . . ?
C55A C56A C60Y C61Y 65.2(17) . . . . ?
C51A C56A C60Y C61Y -109.1(17) . . . . ?
Sm1B O1B N1B C1B 52.2(4) . . . . ?
Sm1B O1B N1B C11B 177.9(2) . . . . ?
Sm1B O1B N1B C14B -72.8(3) . . . . ?
Sm1B O3B N3B C3B 94.3(4) . . . . ?
Sm1B O3B N3B C41B -144.8(3) . . . . ?
Sm1B O3B N3B C44B -35.9(4) . . . . ?
O1B N1B C1B C2B 48.4(4) . . . . ?
C11B N1B C1B C2B -73.0(4) . . . . ?
C14B N1B C1B C2B 173.2(3) . . . . ?
N1B C1B C2B C3B -145.9(3) . . . . ?
O3B N3B C3B C2B -39.8(4) . . . . ?
C41B N3B C3B C2B -159.3(3) . . . . ?
C44B N3B C3B C2B 88.4(4) . . . . ?
C1B C2B C3B N3B 81.8(4) . . . . ?
O1B N1B C11B C12B 75.1(4) . . . . ?
C1B N1B C11B C12B -160.7(3) . . . . ?
C14B N1B C11B C12B -41.1(4) . . . . ?
N1B C11B C12B C13B 19.4(5) . . . . ?
C11B C12B C13B C14B 9.5(5) . . . . ?
O1B N1B C14B C13B -65.4(3) . . . . ?
C1B N1B C14B C13B 169.3(3) . . . . ?
C11B N1B C14B C13B 47.5(4) . . . . ?
O1B N1B C14B C15B 60.3(4) . . . . ?
C1B N1B C14B C15B -65.0(4) . . . . ?
C11B N1B C14B C15B 173.2(3) . . . . ?
C12B C13B C14B N1B -35.0(4) . . . . ?
C12B C13B C14B C15B -157.6(3) . . . . ?
Sm1B O2B C15B N2B 176.0(2) . . . . ?
Sm1B O2B C15B C14B -4.1(6) . . . . ?
C21B N2B C15B O2B 4.2(6) . . . . ?
C21B N2B C15B C14B -175.8(3) . . . . ?
N1B C14B C15B O2B -27.6(5) . . . . ?
C13B C14B C15B O2B 90.4(4) . . . . ?
N1B C14B C15B N2B 152.3(3) . . . . ?
C13B C14B C15B N2B -89.7(4) . . . . ?
C15B N2B C21B C26B -82.1(5) . . . . ?
C15B N2B C21B C22B 97.3(4) . . . . ?
C26B C21B C22B C23B 1.3(6) . . . . ?
N2B C21B C22B C23B -178.1(4) . . . . ?
C26B C21B C22B C27B 179.0(4) . . . . ?
N2B C21B C22B C27B -0.4(5) . . . . ?
C21B C22B C23B C24B -0.6(6) . . . . ?
C27B C22B C23B C24B -178.3(4) . . . . ?
C22B C23B C24B C25B -0.3(7) . . . . ?
C23B C24B C25B C26B 0.4(7) . . . . ?
C24B C25B C26B C21B 0.3(6) . . . . ?
C24B C25B C26B C30B -177.4(4) . . . . ?
C22B C21B C26B C25B -1.2(6) . . . . ?
N2B C21B C26B C25B 178.3(4) . . . . ?
C22B C21B C26B C30B 176.5(4) . . . . ?
N2B C21B C26B C30B -4.0(6) . . . . ?
C23B C22B C27B C28B 84.9(5) . . . . ?
C21B C22B C27B C28B -92.7(5) . . . . ?
C23B C22B C27B C29B -39.6(5) . . . . ?
C21B C22B C27B C29B 142.8(4) . . . . ?
C25B C26B C30B C31B -29.7(6) . . . . ?
C21B C26B C30B C31B 152.7(4) . . . . ?
C25B C26B C30B C32B 93.0(5) . . . . ?
C21B C26B C30B C32B -84.7(5) . . . . ?
O3B N3B C41B C42B 75.5(4) . . . . ?
C3B N3B C41B C42B -161.9(3) . . . . ?
C44B N3B C41B C42B -40.6(4) . . . . ?
N3B C41B C42B C43B 18.7(4) . . . . ?
C41B C42B C43B C44B 10.8(4) . . . . ?
C42B C43B C44B C45B -160.1(3) . . . . ?
C42B C43B C44B N3B -36.3(4) . . . . ?
O3B N3B C44B C45B 59.0(4) . . . . ?
C3B N3B C44B C45B -69.9(4) . . . . ?
C41B N3B C44B C45B 172.4(3) . . . . ?
O3B N3B C44B C43B -65.8(3) . . . . ?
C3B N3B C44B C43B 165.3(3) . . . . ?
C41B N3B C44B C43B 47.6(3) . . . . ?
Sm1B O4B C45B N4B -173.4(2) . . . . ?
Sm1B O4B C45B C44B 9.6(5) . . . . ?
C51B N4B C45B O4B -2.2(6) . . . . ?
C51B N4B C45B C44B 175.0(3) . . . . ?
C43B C44B C45B O4B 67.5(4) . . . . ?
N3B C44B C45B O4B -50.3(5) . . . . ?
C43B C44B C45B N4B -109.7(4) . . . . ?
N3B C44B C45B N4B 132.5(3) . . . . ?
C45B N4B C51B C52B 103.1(4) . . . . ?
C45B N4B C51B C56B -78.6(5) . . . . ?
C56B C51B C52B C53B -1.1(6) . . . . ?
N4B C51B C52B C53B 177.1(4) . . . . ?
C56B C51B C52B C57B 179.1(4) . . . . ?
N4B C51B C52B C57B -2.7(6) . . . . ?
C51B C52B C53B C54B 0.1(6) . . . . ?
C57B C52B C53B C54B 179.8(4) . . . . ?
C52B C53B C54B C55B 0.1(7) . . . . ?
C53B C54B C55B C56B 0.7(6) . . . . ?
C54B C55B C56B C51B -1.6(6) . . . . ?
C54B C55B C56B C60B 179.7(4) . . . . ?
C52B C51B C56B C55B 1.9(6) . . . . ?
N4B C51B C56B C55B -176.4(3) . . . . ?
C52B C51B C56B C60B -179.4(4) . . . . ?
N4B C51B C56B C60B 2.4(5) . . . . ?
C51B C52B C57B C59B 111.7(5) . . . . ?
C53B C52B C57B C59B -68.1(6) . . . . ?
C51B C52B C57B C58B -122.0(5) . . . . ?
C53B C52B C57B C58B 58.3(6) . . . . ?
C55B C56B C60B C62B 101.2(4) . . . . ?
C51B C56B C60B C62B -77.5(5) . . . . ?
C55B C56B C60B C61B -22.9(5) . . . . ?
C51B C56B C60B C61B 158.5(4) . . . . ?
O3S S1S C1S F3S -178.1(3) . . . . ?
O2S S1S C1S F3S -56.1(4) . . . . ?
O1S S1S C1S F3S 61.6(4) . . . . ?
O3S S1S C1S F2S -59.2(4) . . . . ?
O2S S1S C1S F2S 62.9(4) . . . . ?
O1S S1S C1S F2S -179.5(3) . . . . ?
O3S S1S C1S F1S 61.1(4) . . . . ?
O2S S1S C1S F1S -176.8(3) . . . . ?
O1S S1S C1S F1S -59.2(4) . . . . ?
O6S S2S C2S F5S -60.4(4) . . . . ?
O5S S2S C2S F5S 61.3(4) . . . . ?
O4S S2S C2S F5S 179.5(3) . . . . ?
O6S S2S C2S F6S 60.5(3) . . . . ?
O5S S2S C2S F6S -177.8(3) . . . . ?
O4S S2S C2S F6S -59.6(3) . . . . ?
O6S S2S C2S F4S -180.0(3) . . . . ?
O5S S2S C2S F4S -58.3(3) . . . . ?
O4S S2S C2S F4S 59.9(4) . . . . ?
O7S S3S C3S F8S 177.5(5) . . . . ?
O8S S3S C3S F8S 56.1(5) . . . . ?
O9S S3S C3S F8S -62.7(5) . . . . ?
O7S S3S C3S F9S 56.5(5) . . . . ?
O8S S3S C3S F9S -65.0(5) . . . . ?
O9S S3S C3S F9S 176.3(4) . . . . ?
O7S S3S C3S F7S -61.1(5) . . . . ?
O8S S3S C3S F7S 177.4(4) . . . . ?
O9S S3S C3S F7S 58.7(5) . . . . ?
O10S S4S C4S F12S 61.1(4) . . . . ?
O12S S4S C4S F12S -60.3(4) . . . . ?
O11S S4S C4S F12S -179.4(4) . . . . ?
O10S S4S C4S F11S -178.0(3) . . . . ?
O12S S4S C4S F11S 60.7(4) . . . . ?
O11S S4S C4S F11S -58.5(4) . . . . ?
O10S S4S C4S F10S -59.4(4) . . . . ?
O12S S4S C4S F10S 179.3(4) . . . . ?
O11S S4S C4S F10S 60.1(4) . . . . ?
O15S S5S C5S F14S 63.7(4) . . . . ?
O14S S5S C5S F14S -174.3(3) . . . . ?
O13S S5S C5S F14S -56.3(4) . . . . ?
O15S S5S C5S F13S -56.9(4) . . . . ?
O14S S5S C5S F13S 65.1(4) . . . . ?
O13S S5S C5S F13S -176.9(3) . . . . ?
O15S S5S C5S F15S -176.8(3) . . . . ?
O14S S5S C5S F15S -54.8(4) . . . . ?
O13S S5S C5S F15S 63.2(4) . . . . ?
O18S S6S C6S F16S 59.5(4) . . . . ?
O16S S6S C6S F16S -61.5(4) . . . . ?
O17S S6S C6S F16S 179.8(3) . . . . ?
O18S S6S C6S F17S -179.8(3) . . . . ?
O16S S6S C6S F17S 59.3(4) . . . . ?
O17S S6S C6S F17S -59.5(4) . . . . ?
O18S S6S C6S F18S -60.8(4) . . . . ?
O16S S6S C6S F18S 178.3(4) . . . . ?
O17S S6S C6S F18S 59.5(4) . . . . ?
O3S S1S O1S Sm1A 127.0(3) . . . . ?
O2S S1S O1S Sm1A -9.9(3) . . . . ?
C1S S1S O1S Sm1A -120.4(3) . . . . ?
O6S S2S O4S Sm1A 124.3(3) . . . . ?
O5S S2S O4S Sm1A -12.9(3) . . . . ?
C2S S2S O4S Sm1A -123.5(3) . . . . ?
O15S S5S O13S Sm1B 136.6(3) . . . . ?
O14S S5S O13S Sm1B 0.0(4) . . . . ?
C5S S5S O13S Sm1B -110.5(3) . . . . ?
O18S S6S O16S Sm1B 93.4(6) . . . . ?
O17S S6S O16S Sm1B -43.2(6) . . . . ?
C6S S6S O16S Sm1B -153.6(6) . . . . ?
Sm1A O21S C11X C12X -150.3(15) . . . . ?
Sm1A O21S C11Y C12Y -175.5(9) . . . . ?
Sm1A O22S C13S C14Y -115.2(12) . . . . ?
Sm1A O22S C13S C14X -177.8(6) . . . . ?
Sm1B O23S C15S C16S -151.6(4) . . . . ?
Sm1B O24S C17S C18X -78.4(10) . . . . ?
Sm1B O24S C17S C18Y -134.0(6) . . . . ?
