#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:17:05 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717870.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_7717870
loop_
_publ_author_name
'Metlina, Daria A.'
'Metlin, Mikhail T.'
'Korshunov, Vladislav M.'
'Gontcharenko, Victoria E.'
'Avetisov, Roman I.'
'Kiskin, Mikhail A.'
'Belousov, Yuriy A.'
'Taydakov, Ilya V.'
_publ_section_title
;
 Exploring the luminescent and thermometric potentials of samarium(III)
 diketonate complexes with extended fluoroalkyl chains.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3812
_journal_page_last               3826
_journal_paper_doi               10.1039/d4dt03262d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C45 H20 F27 N2 O6 S3 Sm'
_chemical_formula_sum            'C45 H20 F27 N2 O6 S3 Sm'
_chemical_formula_weight         1444.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-05 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.744(2)
_cell_angle_beta                 101.341(2)
_cell_angle_gamma                103.867(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5607(7)
_cell_length_b                   14.8128(9)
_cell_length_c                   15.9771(9)
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.36
_cell_volume                     2524.8(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30780
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0878 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8441.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+17.8354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7070
_reflns_number_total             8881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03262d2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717869--7717871.cif.
;
_cod_database_code               7717870
_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_max   0.945
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4-C5
 1.4 with sigma of 0.01
 C28-C27 = C29-C28
 1.4 with sigma of 0.01
 C28'-C27' = C29'-C28'
 1.4 with sigma of 0.01
 C1-C4 \\sim C12-C15 \\sim C23-C26
 with sigma of 0.02
 C4-C5 \\sim C15-C16
 with sigma of 0.02
 C5-C6 \\sim C16-C17
 with sigma of 0.02
 C26-S3 \\sim C26-S3'
 with sigma of 0.02
 C26-C27 \\sim C26-C27'
 with sigma of 0.02
 S3-C29 \\sim S3'-C29'
 with sigma of 0.02
 C27-C28 \\sim C27'-C28'
 with sigma of 0.02
 C28-C29 \\sim C28'-C29'
 with sigma of 0.02
 C26-C28 \\sim C26-C28'
 with sigma of 0.04
 C26-C29 \\sim C26-C29'
 with sigma of 0.04
 S3-C28 \\sim S3'-C28'
 with sigma of 0.04
 C27-C29 \\sim C27'-C29'
 with sigma of 0.04
3. Restrained planarity
 S3', C29', C28', C27'
 with sigma of 0.1
 C26, S3, C27, C28, C29
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C4 \\sim S1 \\sim C7: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C5) = Uanis(C6) = Uanis(C7)
Uanis(S3) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(S3') = Uanis(C29') =
Uanis(C28') = Uanis(C27')
5. Others
 Fixed Sof: S3(0.7) C27(0.7) H27(0.7) C28(0.7) H28(0.7) C29(0.7) H29(0.7)
 S3'(0.3) C29'(0.3) H29'(0.3) C28'(0.3) H28'(0.3) C27'(0.3) H27'(0.3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C13(H13), C16(H16), C17(H17), C18(H18),
 C24(H24), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45), C27(H27), C28(H28), C29(H29), C29'(H29'), C28'(H28'), C27'(H27')
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.33078(3) 0.69072(3) 0.31890(2) 0.01477(10) Uani 1 1 d . . . . .
S1 S 0.46304(19) 0.65744(14) 0.62802(13) 0.0309(5) Uani 1 1 d . U . . .
S2 S 0.3177(2) 0.85889(14) 0.62346(13) 0.0334(5) Uani 1 1 d . . . . .
F1 F 0.2106(4) 0.3463(3) 0.1733(3) 0.0297(10) Uani 1 1 d . . . . .
F1A F 0.2131(4) 0.2817(3) 0.2857(3) 0.0298(10) Uani 1 1 d . . . . .
F2 F -0.0023(4) 0.3821(3) 0.1832(3) 0.0265(10) Uani 1 1 d . . . . .
F2A F 0.0056(4) 0.3410(3) 0.3076(3) 0.0290(10) Uani 1 1 d . . . . .
F3 F 0.0184(4) 0.1914(3) 0.1148(3) 0.0348(11) Uani 1 1 d . . . . .
F3A F -0.0201(4) 0.1621(3) 0.2363(3) 0.0369(11) Uani 1 1 d . . . . .
F4 F -0.2256(4) 0.2305(3) 0.1997(3) 0.0380(11) Uani 1 1 d . . . . .
F4A F -0.2220(4) 0.1031(3) 0.1094(3) 0.0426(12) Uani 1 1 d . . . . .
F4B F -0.1908(4) 0.2382(3) 0.0721(3) 0.0417(12) Uani 1 1 d . . . . .
F5 F 0.3709(4) 1.0791(3) 0.2992(3) 0.0314(10) Uani 1 1 d . . . . .
F5A F 0.3532(4) 0.9654(3) 0.1839(3) 0.0320(10) Uani 1 1 d . . . . .
F6 F 0.1788(4) 1.0550(3) 0.1682(3) 0.0355(11) Uani 1 1 d . . . . .
F6A F 0.1327(4) 1.0251(3) 0.2890(3) 0.0354(11) Uani 1 1 d . . . . .
F7 F 0.1208(4) 0.8591(3) 0.0980(3) 0.0406(12) Uani 1 1 d . . . . .
F7A F 0.0650(4) 0.8364(3) 0.2176(3) 0.0362(11) Uani 1 1 d . . . . .
F8 F -0.0492(5) 0.9585(4) 0.0689(4) 0.0628(16) Uani 1 1 d . . . . .
F8A F -0.1011(4) 0.9382(4) 0.1875(4) 0.0571(15) Uani 1 1 d . . . . .
F8B F -0.1218(5) 0.8159(4) 0.0827(4) 0.0560(15) Uani 1 1 d . . . . .
F9 F 0.4310(4) 0.5993(3) 0.0353(3) 0.0334(11) Uani 1 1 d . . . . .
F9A F 0.6318(4) 0.6452(3) 0.0752(3) 0.0326(11) Uani 1 1 d . . . . .
F10 F 0.4319(4) 0.7895(3) 0.0665(3) 0.0294(10) Uani 1 1 d . . . . .
F10A F 0.6326(4) 0.8321(3) 0.1029(3) 0.0292(10) Uani 1 1 d . . . . .
F11 F 0.4212(4) 0.6969(3) -0.0953(3) 0.0331(11) Uani 1 1 d . . . . .
F11A F 0.6182(4) 0.7150(3) -0.0633(3) 0.0348(11) Uani 1 1 d . . . . .
F12 F 0.4766(4) 0.8979(3) -0.0504(3) 0.0428(12) Uani 1 1 d . . . . .
F12A F 0.5378(5) 0.8324(3) -0.1592(3) 0.0470(13) Uani 1 1 d . . . . .
F12B F 0.6683(4) 0.9058(3) -0.0346(3) 0.0468(13) Uani 1 1 d . . . . .
O1 O 0.3720(4) 0.6264(3) 0.4423(3) 0.0197(11) Uani 1 1 d . . . . .
O2 O 0.2555(4) 0.5184(3) 0.2724(3) 0.0206(11) Uani 1 1 d . . . . .
O3 O 0.3397(4) 0.8089(3) 0.4427(3) 0.0244(12) Uani 1 1 d . . . . .
O4 O 0.3260(4) 0.8367(3) 0.2761(3) 0.0220(11) Uani 1 1 d . . . . .
O5 O 0.5526(4) 0.7341(3) 0.3702(3) 0.0216(11) Uani 1 1 d . . . . .
O6 O 0.4175(4) 0.6702(3) 0.1959(3) 0.0198(11) Uani 1 1 d . . . . .
N1 N 0.1358(5) 0.6477(4) 0.1890(4) 0.0196(13) Uani 1 1 d . . . . .
N2 N 0.1195(5) 0.6442(4) 0.3564(4) 0.0201(13) Uani 1 1 d . . . . .
C1 C 0.3495(6) 0.5459(5) 0.4618(4) 0.0164(15) Uani 1 1 d D . . . .
C2 C 0.2811(6) 0.4578(5) 0.3999(4) 0.0203(16) Uani 1 1 d . . . . .
H2 H 0.261619 0.402439 0.420044 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2428(6) 0.4514(5) 0.3116(4) 0.0188(15) Uani 1 1 d . . . . .
C4 C 0.4006(6) 0.5481(5) 0.5548(4) 0.0177(15) Uani 1 1 d D U . . .
C5 C 0.4087(6) 0.4711(5) 0.5955(4) 0.0193(9) Uani 1 1 d D U . . .
H5 H 0.379392 0.406184 0.567241 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4678(6) 0.5091(5) 0.6849(4) 0.0193(9) Uani 1 1 d D U . . .
H6 H 0.483080 0.470755 0.723232 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5011(6) 0.6058(5) 0.7114(5) 0.0193(9) Uani 1 1 d . U . . .
H7 H 0.540468 0.640211 0.769109 0.023 Uiso 1 1 calc R U . . .
C8 C 0.1789(7) 0.3512(5) 0.2507(5) 0.0229(17) Uani 1 1 d . . . . .
C9 C 0.0379(6) 0.3234(5) 0.2310(4) 0.0192(16) Uani 1 1 d . . . . .
C10 C -0.0321(7) 0.2193(5) 0.1797(5) 0.0250(17) Uani 1 1 d . . . . .
C11 C -0.1708(7) 0.1974(5) 0.1400(5) 0.0281(18) Uani 1 1 d . . . . .
C12 C 0.3357(6) 0.8943(5) 0.4629(4) 0.0198(16) Uani 1 1 d D . . . .
C13 C 0.3279(6) 0.9512(5) 0.4013(5) 0.0224(16) Uani 1 1 d . . . . .
H13 H 0.326483 1.014086 0.420717 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3222(6) 0.9178(5) 0.3140(4) 0.0189(16) Uani 1 1 d . . . . .
C15 C 0.3374(6) 0.9331(5) 0.5540(4) 0.0190(16) Uani 1 1 d D . . . .
C16 C 0.3587(8) 1.0285(5) 0.5992(5) 0.039(2) Uani 1 1 d D . . . .
H16 H 0.371312 1.080196 0.573360 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3589(9) 1.0367(6) 0.6881(5) 0.044(2) Uani 1 1 d D . . . .
H17 H 0.373337 1.095160 0.727835 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3363(7) 0.9521(6) 0.7106(5) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.331421 0.945396 0.766609 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3078(7) 0.9870(5) 0.2540(5) 0.0240(17) Uani 1 1 d . . . . .
C20 C 0.1735(7) 0.9914(5) 0.2187(5) 0.0269(18) Uani 1 1 d . . . . .
C21 C 0.0796(7) 0.8972(6) 0.1648(6) 0.034(2) Uani 1 1 d . . . . .
C22 C -0.0515(8) 0.9030(6) 0.1263(6) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.6452(6) 0.7396(5) 0.3373(4) 0.0199(16) Uani 1 1 d D . . . .
C24 C 0.6367(7) 0.7155(5) 0.2458(4) 0.0212(16) Uani 1 1 d . . . . .
H24 H 0.708614 0.720725 0.226875 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5251(6) 0.6846(5) 0.1840(4) 0.0181(15) Uani 1 1 d . . . . .
C26 C 0.7656(6) 0.7778(5) 0.4008(4) 0.0233(17) Uani 1 1 d D . . . .
C30 C 0.5302(7) 0.6706(5) 0.0869(4) 0.0216(16) Uani 1 1 d . . . . .
C31 C 0.5318(6) 0.7630(5) 0.0537(4) 0.0200(16) Uani 1 1 d . . . . .
C32 C 0.5319(6) 0.7556(5) -0.0436(4) 0.0219(16) Uani 1 1 d . . . . .
C33 C 0.5543(7) 0.8501(6) -0.0728(5) 0.0299(19) Uani 1 1 d . . . . .
C34 C 0.1422(7) 0.6573(5) 0.1094(5) 0.0239(17) Uani 1 1 d . . . . .
H34 H 0.218736 0.684748 0.100672 0.029 Uiso 1 1 calc R U . . .
C35 C 0.0397(7) 0.6281(5) 0.0379(5) 0.0282(18) Uani 1 1 d . . . . .
H35 H 0.047510 0.638369 -0.016604 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0726(7) 0.5843(5) 0.0487(5) 0.0293(19) Uani 1 1 d . . . . .
H36 H -0.141735 0.563273 0.001260 0.035 Uiso 1 1 calc R U . . .
C37 C -0.0830(7) 0.5710(5) 0.1323(5) 0.0275(18) Uani 1 1 d . . . . .
C38 C 0.0246(6) 0.6062(5) 0.2013(5) 0.0189(16) Uani 1 1 d . . . . .
C39 C 0.1101(7) 0.6432(5) 0.4386(5) 0.0242(17) Uani 1 1 d . . . . .
H39 H 0.179871 0.672638 0.484908 0.029 Uiso 1 1 calc R U . . .
C40 C -0.0001(8) 0.5996(6) 0.4578(6) 0.036(2) Uani 1 1 d . . . . .
H40 H -0.003301 0.600981 0.515692 0.044 Uiso 1 1 calc R U . . .
C41 C -0.1015(8) 0.5558(6) 0.3909(6) 0.036(2) Uani 1 1 d . . . . .
H41 H -0.174419 0.525318 0.402868 0.043 Uiso 1 1 calc R U . . .
C42 C -0.0983(7) 0.5554(5) 0.3040(5) 0.0262(17) Uani 1 1 d . . . . .
C43 C 0.0162(7) 0.6017(5) 0.2892(5) 0.0226(17) Uani 1 1 d . . . . .
C44 C -0.1964(7) 0.5229(6) 0.1479(6) 0.033(2) Uani 1 1 d . . . . .
H44 H -0.266669 0.497241 0.101427 0.040 Uiso 1 1 calc R U . . .
C45 C -0.2021(7) 0.5143(6) 0.2298(6) 0.036(2) Uani 1 1 d . . . . .
H45 H -0.276092 0.480532 0.238113 0.043 Uiso 1 1 calc R U . . .
S3 S 0.7813(3) 0.7997(3) 0.51086(18) 0.0243(6) Uani 0.7 1 d D . P A 1
C27 C 0.8758(9) 0.7987(8) 0.3906(7) 0.0243(6) Uani 0.7 1 d D . P A 1
H27 H 0.883988 0.781518 0.333492 0.029 Uiso 0.7 1 calc R U P A 1
C28 C 0.9831(9) 0.8441(8) 0.4558(5) 0.0243(6) Uani 0.7 1 d D . P A 1
H28 H 1.062924 0.867786 0.450853 0.029 Uiso 0.7 1 calc R U P A 1
C29 C 0.9395(9) 0.8447(8) 0.5306(7) 0.0243(6) Uani 0.7 1 d D . P A 1
H29 H 0.991267 0.867591 0.587139 0.029 Uiso 0.7 1 calc R U P A 1
S3' S 0.8977(6) 0.8121(5) 0.3720(4) 0.0243(6) Uani 0.3 1 d D . P A 2
C29' C 0.9757(18) 0.8450(19) 0.4828(10) 0.0243(6) Uani 0.3 1 d D . P A 2
H29' H 1.061207 0.867769 0.499615 0.029 Uiso 0.3 1 calc R U P A 2
C28' C 0.9091(18) 0.8368(17) 0.5459(12) 0.0243(6) Uani 0.3 1 d D . P A 2
H28' H 0.936777 0.852304 0.606966 0.029 Uiso 0.3 1 calc R U P A 2
C27' C 0.789(2) 0.799(3) 0.4926(14) 0.0243(6) Uani 0.3 1 d D . P A 2
H27' H 0.723915 0.787924 0.518650 0.029 Uiso 0.3 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Sm1 O2 70.91(15) . . ?
O1 Sm1 O4 143.16(16) . . ?
O1 Sm1 O5 73.96(15) . . ?
O1 Sm1 O6 125.84(15) . . ?
O1 Sm1 N1 131.48(17) . . ?
O1 Sm1 N2 76.35(17) . . ?
O2 Sm1 O5 107.82(16) . . ?
O2 Sm1 N1 72.78(16) . . ?
O2 Sm1 N2 73.84(16) . . ?
O3 Sm1 O1 73.39(16) . . ?
O3 Sm1 O2 135.86(16) . . ?
O3 Sm1 O4 70.74(16) . . ?
O3 Sm1 O5 85.96(17) . . ?
O3 Sm1 O6 140.63(16) . . ?
O3 Sm1 N1 115.77(17) . . ?
O3 Sm1 N2 73.21(17) . . ?
O4 Sm1 O2 144.50(15) . . ?
O4 Sm1 O5 95.24(15) . . ?
O4 Sm1 N1 73.63(16) . . ?
O4 Sm1 N2 100.76(16) . . ?
O5 Sm1 N1 149.02(17) . . ?
O5 Sm1 N2 147.55(17) . . ?
O6 Sm1 O2 82.52(15) . . ?
O6 Sm1 O4 80.13(15) . . ?
O6 Sm1 O5 70.63(16) . . ?
O6 Sm1 N1 78.91(17) . . ?
O6 Sm1 N2 139.77(17) . . ?
N2 Sm1 N1 63.32(18) . . ?
C7 S1 C4 91.5(3) . . ?
C18 S2 C15 92.4(3) . . ?
C1 O1 Sm1 139.3(4) . . ?
C3 O2 Sm1 134.8(4) . . ?
C12 O3 Sm1 140.2(4) . . ?
C14 O4 Sm1 135.2(4) . . ?
C23 O5 Sm1 138.1(4) . . ?
C25 O6 Sm1 136.3(4) . . ?
C34 N1 Sm1 122.4(5) . . ?
C34 N1 C38 118.5(6) . . ?
C38 N1 Sm1 118.8(4) . . ?
C39 N2 Sm1 122.1(5) . . ?
C39 N2 C43 117.9(6) . . ?
C43 N2 Sm1 118.8(4) . . ?
O1 C1 C2 123.6(6) . . ?
O1 C1 C4 115.6(6) . . ?
C2 C1 C4 120.8(6) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(6) . . ?
C3 C2 H2 118.8 . . ?
O2 C3 C2 128.2(6) . . ?
O2 C3 C8 114.4(6) . . ?
C2 C3 C8 117.4(6) . . ?
C1 C4 S1 117.9(4) . . ?
C5 C4 S1 112.2(5) . . ?
C5 C4 C1 129.9(6) . . ?
C4 C5 H5 125.6 . . ?
C6 C5 C4 108.9(6) . . ?
C6 C5 H5 125.6 . . ?
C5 C6 H6 122.5 . . ?
C7 C6 C5 115.0(6) . . ?
C7 C6 H6 122.5 . . ?
S1 C7 H7 123.8 . . ?
C6 C7 S1 112.5(5) . . ?
C6 C7 H7 123.8 . . ?
F1 C8 F1A 107.4(5) . . ?
F1 C8 C3 109.6(6) . . ?
F1 C8 C9 108.1(5) . . ?
F1A C8 C3 111.8(6) . . ?
F1A C8 C9 105.9(5) . . ?
C3 C8 C9 113.8(6) . . ?
F2 C9 C8 108.2(5) . . ?
F2 C9 C10 107.4(5) . . ?
F2A C9 F2 106.9(5) . . ?
F2A C9 C8 108.6(5) . . ?
F2A C9 C10 108.6(6) . . ?
C8 C9 C10 116.7(6) . . ?
F3 C10 F3A 107.4(6) . . ?
F3 C10 C9 110.4(6) . . ?
F3 C10 C11 107.7(6) . . ?
F3A C10 C9 107.8(6) . . ?
F3A C10 C11 106.2(6) . . ?
C11 C10 C9 116.9(6) . . ?
F4 C11 F4A 109.0(6) . . ?
F4 C11 F4B 108.8(6) . . ?
F4 C11 C10 110.9(6) . . ?
F4A C11 F4B 107.7(6) . . ?
F4A C11 C10 110.2(6) . . ?
F4B C11 C10 110.2(6) . . ?
O3 C12 C13 122.9(6) . . ?
O3 C12 C15 116.9(6) . . ?
C13 C12 C15 120.2(6) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 122.9(6) . . ?
C14 C13 H13 118.5 . . ?
O4 C14 C13 127.9(6) . . ?
O4 C14 C19 115.2(6) . . ?
C13 C14 C19 116.9(6) . . ?
C12 C15 S2 120.3(5) . . ?
C16 C15 S2 110.3(5) . . ?
C16 C15 C12 129.4(6) . . ?
C15 C16 H16 124.1 . . ?
C15 C16 C17 111.8(7) . . ?
C17 C16 H16 124.1 . . ?
C16 C17 H17 123.1 . . ?
C18 C17 C16 113.8(7) . . ?
C18 C17 H17 123.1 . . ?
S2 C18 H18 124.2 . . ?
C17 C18 S2 111.6(6) . . ?
C17 C18 H18 124.2 . . ?
F5 C19 C14 110.2(6) . . ?
F5 C19 C20 104.0(6) . . ?
F5A C19 F5 107.9(6) . . ?
F5A C19 C14 110.8(6) . . ?
F5A C19 C20 107.5(6) . . ?
C14 C19 C20 116.0(6) . . ?
F6 C20 F6A 108.3(6) . . ?
F6 C20 C19 107.7(6) . . ?
F6 C20 C21 108.2(6) . . ?
F6A C20 C19 107.9(6) . . ?
F6A C20 C21 108.2(6) . . ?
C21 C20 C19 116.3(6) . . ?
F7 C21 F7A 109.4(6) . . ?
F7 C21 C20 109.6(7) . . ?
F7 C21 C22 107.8(7) . . ?
F7A C21 C20 108.4(6) . . ?
F7A C21 C22 105.4(7) . . ?
C20 C21 C22 116.0(6) . . ?
F8 C22 C21 110.7(7) . . ?
F8A C22 F8 107.9(7) . . ?
F8A C22 F8B 109.5(8) . . ?
F8A C22 C21 112.4(7) . . ?
F8B C22 F8 107.5(7) . . ?
F8B C22 C21 108.7(7) . . ?
O5 C23 C24 124.1(6) . . ?
O5 C23 C26 115.4(6) . . ?
C24 C23 C26 120.4(6) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 121.9(6) . . ?
C25 C24 H24 119.0 . . ?
O6 C25 C24 128.8(6) . . ?
O6 C25 C30 114.8(6) . . ?
C24 C25 C30 116.3(6) . . ?
C23 C26 S3 122.3(5) . . ?
C23 C26 S3' 123.3(5) . . ?
C27 C26 C23 131.8(7) . . ?
C27 C26 S3 105.8(6) . . ?
C27' C26 C23 127.2(11) . . ?
C27' C26 S3' 109.2(11) . . ?
F9 C30 C25 109.9(5) . . ?
F9 C30 C31 108.2(5) . . ?
F9A C30 F9 107.5(6) . . ?
F9A C30 C25 111.0(5) . . ?
F9A C30 C31 107.9(5) . . ?
C25 C30 C31 112.2(6) . . ?
F10 C31 C30 108.1(6) . . ?
F10 C31 C32 107.6(5) . . ?
F10A C31 F10 108.6(5) . . ?
F10A C31 C30 107.9(5) . . ?
F10A C31 C32 107.9(6) . . ?
C32 C31 C30 116.5(6) . . ?
F11 C32 C31 109.0(6) . . ?
F11 C32 C33 107.1(6) . . ?
F11A C32 F11 106.9(6) . . ?
F11A C32 C31 110.0(5) . . ?
F11A C32 C33 106.9(6) . . ?
C33 C32 C31 116.5(6) . . ?
F12 C33 C32 110.4(6) . . ?
F12A C33 F12 108.7(6) . . ?
F12A C33 F12B 108.9(6) . . ?
F12A C33 C32 110.1(6) . . ?
F12B C33 F12 108.0(6) . . ?
F12B C33 C32 110.7(6) . . ?
N1 C34 H34 118.5 . . ?
N1 C34 C35 123.0(7) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(7) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.5(7) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C44 122.6(7) . . ?
C38 C37 C36 117.2(7) . . ?
C38 C37 C44 120.2(7) . . ?
N1 C38 C37 122.4(7) . . ?
N1 C38 C43 118.5(6) . . ?
C37 C38 C43 119.0(7) . . ?
N2 C39 H39 118.5 . . ?
N2 C39 C40 122.9(7) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 118.9(8) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(8) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 117.3(7) . . ?
C41 C42 C45 124.6(7) . . ?
C43 C42 C45 118.1(7) . . ?
N2 C43 C38 118.0(6) . . ?
N2 C43 C42 122.0(7) . . ?
C42 C43 C38 119.9(7) . . ?
C37 C44 H44 119.9 . . ?
C45 C44 C37 120.3(7) . . ?
C45 C44 H44 119.9 . . ?
C42 C45 H45 118.9 . . ?
C44 C45 C42 122.2(8) . . ?
C44 C45 H45 118.9 . . ?
C26 S3 C29 91.0(4) . . ?
C26 C27 H27 116.7 . . ?
C26 C27 C28 126.6(10) . . ?
C28 C27 H27 116.7 . . ?
C27 C28 H28 129.5 . . ?
C27 C28 C29 101.0(10) . . ?
C29 C28 H28 129.5 . . ?
S3 C29 H29 122.5 . . ?
C28 C29 S3 114.9(8) . . ?
C28 C29 H29 122.5 . . ?
C26 S3' C29' 88.9(7) . . ?
S3' C29' H29' 120.3 . . ?
C28' C29' S3' 119.4(15) . . ?
C28' C29' H29' 120.3 . . ?
C29' C28' H28' 129.6 . . ?
C29' C28' C27' 100.7(19) . . ?
C27' C28' H28' 129.6 . . ?
C26 C27' H27' 119.2 . . ?
C28' C27' C26 122(2) . . ?
C28' C27' H27' 119.2 . . ?
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
Sm1 O1 2.359(4) . ?
Sm1 O2 2.408(4) . ?
Sm1 O3 2.352(5) . ?
Sm1 O4 2.395(5) . ?
Sm1 O5 2.418(5) . ?
Sm1 O6 2.378(4) . ?
Sm1 N1 2.603(5) . ?
Sm1 N2 2.593(6) . ?
S1 C4 1.707(7) . ?
S1 C7 1.692(7) . ?
S2 C15 1.711(7) . ?
S2 C18 1.707(8) . ?
F1 C8 1.352(8) . ?
F1A C8 1.362(8) . ?
F2 C9 1.362(7) . ?
F2A C9 1.346(8) . ?
F3 C10 1.335(8) . ?
F3A C10 1.359(8) . ?
F4 C11 1.328(9) . ?
F4A C11 1.332(8) . ?
F4B C11 1.344(8) . ?
F5 C19 1.365(8) . ?
F5A C19 1.346(8) . ?
F6 C20 1.347(8) . ?
F6A C20 1.359(8) . ?
F7 C21 1.339(9) . ?
F7A C21 1.349(9) . ?
F8 C22 1.339(10) . ?
F8A C22 1.316(10) . ?
F8B C22 1.323(9) . ?
F9 C30 1.354(8) . ?
F9A C30 1.352(8) . ?
F10 C31 1.345(8) . ?
F10A C31 1.339(7) . ?
F11 C32 1.364(8) . ?
F11A C32 1.340(8) . ?
F12 C33 1.333(9) . ?
F12A C33 1.322(8) . ?
F12B C33 1.328(9) . ?
O1 C1 1.269(8) . ?
O2 C3 1.263(8) . ?
O3 C12 1.260(8) . ?
O4 C14 1.257(8) . ?
O5 C23 1.274(8) . ?
O6 C25 1.269(8) . ?
N1 C34 1.319(9) . ?
N1 C38 1.355(9) . ?
N2 C39 1.341(9) . ?
N2 C43 1.363(9) . ?
C1 C2 1.423(9) . ?
C1 C4 1.478(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(9) . ?
C3 C8 1.533(10) . ?
C4 C5 1.428(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.351(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.535(10) . ?
C9 C10 1.541(10) . ?
C10 C11 1.535(10) . ?
C12 C13 1.414(9) . ?
C12 C15 1.456(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(10) . ?
C14 C19 1.543(9) . ?
C15 C16 1.400(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.347(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.566(10) . ?
C20 C21 1.524(11) . ?
C21 C22 1.548(11) . ?
C23 C24 1.417(9) . ?
C23 C26 1.463(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(9) . ?
C25 C30 1.541(9) . ?
C26 S3 1.692(7) . ?
C26 C27 1.288(12) . ?
C26 S3' 1.672(8) . ?
C26 C27' 1.40(2) . ?
C30 C31 1.555(9) . ?
C31 C32 1.538(10) . ?
C32 C33 1.537(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.364(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.410(11) . ?
C37 C38 1.404(9) . ?
C37 C44 1.427(11) . ?
C38 C43 1.439(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.403(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.349(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.395(11) . ?
C42 C43 1.423(10) . ?
C42 C45 1.428(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.351(11) . ?
C45 H45 0.9300 . ?
S3 C29 1.732(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9300 . ?
S3' C29' 1.739(16) . ?
C29' H29' 0.9300 . ?
C29' C28' 1.390(9) . ?
C28' H28' 0.9300 . ?
C28' C27' 1.393(9) . ?
C27' H27' 0.9300 . ?
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
Sm1 O1 C1 C2 1.1(11) . . . . ?
Sm1 O1 C1 C4 -179.6(4) . . . . ?
Sm1 O2 C3 C2 -6.5(11) . . . . ?
Sm1 O2 C3 C8 175.1(4) . . . . ?
Sm1 O3 C12 C13 -3.3(11) . . . . ?
Sm1 O3 C12 C15 175.7(5) . . . . ?
Sm1 O4 C14 C13 4.8(11) . . . . ?
Sm1 O4 C14 C19 -174.3(4) . . . . ?
Sm1 O5 C23 C24 -1.3(11) . . . . ?
Sm1 O5 C23 C26 175.9(4) . . . . ?
Sm1 O6 C25 C24 4.0(11) . . . . ?
Sm1 O6 C25 C30 -172.4(4) . . . . ?
Sm1 N1 C34 C35 175.2(5) . . . . ?
Sm1 N1 C38 C37 -172.7(5) . . . . ?
Sm1 N1 C38 C43 9.9(8) . . . . ?
Sm1 N2 C39 C40 -166.2(5) . . . . ?
Sm1 N2 C43 C38 -15.2(8) . . . . ?
Sm1 N2 C43 C42 166.1(5) . . . . ?
S1 C4 C5 C6 -0.7(7) . . . . ?
S2 C15 C16 C17 0.4(9) . . . . ?
F1 C8 C9 F2 -55.7(7) . . . . ?
F1 C8 C9 F2A -171.4(5) . . . . ?
F1 C8 C9 C10 65.4(7) . . . . ?
F1A C8 C9 F2 -170.6(5) . . . . ?
F1A C8 C9 F2A 73.7(6) . . . . ?
F1A C8 C9 C10 -49.4(8) . . . . ?
F2 C9 C10 F3 79.9(7) . . . . ?
F2 C9 C10 F3A -163.0(5) . . . . ?
F2 C9 C10 C11 -43.6(8) . . . . ?
F2A C9 C10 F3 -164.8(5) . . . . ?
F2A C9 C10 F3A -47.7(7) . . . . ?
F2A C9 C10 C11 71.6(7) . . . . ?
F3 C10 C11 F4 -175.0(6) . . . . ?
F3 C10 C11 F4A 64.3(7) . . . . ?
F3 C10 C11 F4B -54.5(8) . . . . ?
F3A C10 C11 F4 70.2(7) . . . . ?
F3A C10 C11 F4A -50.6(8) . . . . ?
F3A C10 C11 F4B -169.3(6) . . . . ?
F5 C19 C20 F6 58.7(7) . . . . ?
F5 C19 C20 F6A -58.1(7) . . . . ?
F5 C19 C20 C21 -179.8(6) . . . . ?
F5A C19 C20 F6 -55.5(7) . . . . ?
F5A C19 C20 F6A -172.3(5) . . . . ?
F5A C19 C20 C21 66.0(8) . . . . ?
F6 C20 C21 F7 66.6(7) . . . . ?
F6 C20 C21 F7A -174.1(6) . . . . ?
F6 C20 C21 C22 -55.8(9) . . . . ?
F6A C20 C21 F7 -176.2(5) . . . . ?
F6A C20 C21 F7A -56.9(7) . . . . ?
F6A C20 C21 C22 61.4(9) . . . . ?
F7 C21 C22 F8 -60.3(9) . . . . ?
F7 C21 C22 F8A 178.9(7) . . . . ?
F7 C21 C22 F8B 57.5(9) . . . . ?
F7A C21 C22 F8 -177.0(7) . . . . ?
F7A C21 C22 F8A 62.2(9) . . . . ?
F7A C21 C22 F8B -59.2(9) . . . . ?
F9 C30 C31 F10 65.0(7) . . . . ?
F9 C30 C31 F10A -177.7(5) . . . . ?
F9 C30 C31 C32 -56.3(7) . . . . ?
F9A C30 C31 F10 -179.0(5) . . . . ?
F9A C30 C31 F10A -61.7(7) . . . . ?
F9A C30 C31 C32 59.7(7) . . . . ?
F10 C31 C32 F11 -53.4(7) . . . . ?
F10 C31 C32 F11A -170.3(5) . . . . ?
F10 C31 C32 C33 68.0(8) . . . . ?
F10A C31 C32 F11 -170.4(5) . . . . ?
F10A C31 C32 F11A 72.7(7) . . . . ?
F10A C31 C32 C33 -49.1(8) . . . . ?
F11 C32 C33 F12 69.6(7) . . . . ?
F11 C32 C33 F12A -50.4(8) . . . . ?
F11 C32 C33 F12B -170.8(6) . . . . ?
F11A C32 C33 F12 -176.1(6) . . . . ?
F11A C32 C33 F12A 63.9(8) . . . . ?
F11A C32 C33 F12B -56.5(8) . . . . ?
O1 C1 C2 C3 6.0(11) . . . . ?
O1 C1 C4 S1 9.4(8) . . . . ?
O1 C1 C4 C5 -169.5(6) . . . . ?
O2 C3 C8 F1 34.4(8) . . . . ?
O2 C3 C8 F1A 153.3(6) . . . . ?
O2 C3 C8 C9 -86.7(7) . . . . ?
O3 C12 C13 C14 1.0(11) . . . . ?
O3 C12 C15 S2 -11.3(9) . . . . ?
O3 C12 C15 C16 165.6(7) . . . . ?
O4 C14 C19 F5 -145.6(6) . . . . ?
O4 C14 C19 F5A -26.3(8) . . . . ?
O4 C14 C19 C20 96.6(7) . . . . ?
O5 C23 C24 C25 0.8(11) . . . . ?
O5 C23 C26 S3 7.6(9) . . . . ?
O5 C23 C26 C27 -174.8(8) . . . . ?
O5 C23 C26 S3' -167.2(6) . . . . ?
O5 C23 C26 C27' 7(3) . . . . ?
O6 C25 C30 F9 -34.2(8) . . . . ?
O6 C25 C30 F9A -152.9(6) . . . . ?
O6 C25 C30 C31 86.3(7) . . . . ?
N1 C34 C35 C36 -2.5(11) . . . . ?
N1 C38 C43 N2 3.5(9) . . . . ?
N1 C38 C43 C42 -177.8(6) . . . . ?
N2 C39 C40 C41 0.7(11) . . . . ?
C1 C2 C3 O2 -3.2(11) . . . . ?
C1 C2 C3 C8 175.2(6) . . . . ?
C1 C4 C5 C6 178.3(6) . . . . ?
C2 C1 C4 S1 -171.2(5) . . . . ?
C2 C1 C4 C5 9.9(11) . . . . ?
C2 C3 C8 F1 -144.2(6) . . . . ?
C2 C3 C8 F1A -25.3(9) . . . . ?
C2 C3 C8 C9 94.7(7) . . . . ?
C3 C8 C9 F2 66.2(7) . . . . ?
C3 C8 C9 F2A -49.5(7) . . . . ?
C3 C8 C9 C10 -172.6(6) . . . . ?
C4 S1 C7 C6 0.1(5) . . . . ?
C4 C1 C2 C3 -173.3(6) . . . . ?
C4 C5 C6 C7 0.7(8) . . . . ?
C5 C6 C7 S1 -0.5(8) . . . . ?
C7 S1 C4 C1 -178.7(5) . . . . ?
C7 S1 C4 C5 0.4(5) . . . . ?
C8 C9 C10 F3 -41.7(8) . . . . ?
C8 C9 C10 F3A 75.4(7) . . . . ?
C8 C9 C10 C11 -165.2(6) . . . . ?
C9 C10 C11 F4 -50.0(8) . . . . ?
C9 C10 C11 F4A -170.8(6) . . . . ?
C9 C10 C11 F4B 70.5(8) . . . . ?
C12 C13 C14 O4 -1.9(12) . . . . ?
C12 C13 C14 C19 177.2(6) . . . . ?
C12 C15 C16 C17 -176.8(7) . . . . ?
C13 C12 C15 S2 167.7(5) . . . . ?
C13 C12 C15 C16 -15.4(11) . . . . ?
C13 C14 C19 F5 35.2(9) . . . . ?
C13 C14 C19 F5A 154.5(6) . . . . ?
C13 C14 C19 C20 -82.6(8) . . . . ?
C14 C19 C20 F6 179.8(6) . . . . ?
C14 C19 C20 F6A 63.1(8) . . . . ?
C14 C19 C20 C21 -58.6(9) . . . . ?
C15 S2 C18 C17 -1.1(7) . . . . ?
C15 C12 C13 C14 -178.0(6) . . . . ?
C15 C16 C17 C18 -1.3(12) . . . . ?
C16 C17 C18 S2 1.6(11) . . . . ?
C18 S2 C15 C12 177.9(6) . . . . ?
C18 S2 C15 C16 0.4(6) . . . . ?
C19 C20 C21 F7 -54.7(8) . . . . ?
C19 C20 C21 F7A 64.6(8) . . . . ?
C19 C20 C21 C22 -177.1(7) . . . . ?
C20 C21 C22 F8 63.0(10) . . . . ?
C20 C21 C22 F8A -57.8(10) . . . . ?
C20 C21 C22 F8B -179.2(7) . . . . ?
C23 C24 C25 O6 -2.2(11) . . . . ?
C23 C24 C25 C30 174.2(6) . . . . ?
C23 C26 S3 C29 -177.4(7) . . . . ?
C23 C26 C27 C28 172.7(10) . . . . ?
C23 C26 S3' C29' 178.7(10) . . . . ?
C23 C26 C27' C28' -179(2) . . . . ?
C24 C23 C26 S3 -175.2(5) . . . . ?
C24 C23 C26 C27 2.4(12) . . . . ?
C24 C23 C26 S3' 10.1(10) . . . . ?
C24 C23 C26 C27' -176(2) . . . . ?
C24 C25 C30 F9 149.0(6) . . . . ?
C24 C25 C30 F9A 30.2(8) . . . . ?
C24 C25 C30 C31 -90.5(7) . . . . ?
C25 C30 C31 F10 -56.5(7) . . . . ?
C25 C30 C31 F10A 60.8(7) . . . . ?
C25 C30 C31 C32 -177.7(6) . . . . ?
C26 C23 C24 C25 -176.2(6) . . . . ?
C26 S3 C29 C28 -0.1(9) . . . . ?
C26 C27 C28 C29 9.1(15) . . . . ?
C26 S3' C29' C28' -3.0(18) . . . . ?
C30 C31 C32 F11 68.2(7) . . . . ?
C30 C31 C32 F11A -48.7(8) . . . . ?
C30 C31 C32 C33 -170.5(6) . . . . ?
C31 C32 C33 F12 -52.7(8) . . . . ?
C31 C32 C33 F12A -172.7(6) . . . . ?
C31 C32 C33 F12B 66.9(8) . . . . ?
C34 N1 C38 C37 1.5(10) . . . . ?
C34 N1 C38 C43 -175.8(6) . . . . ?
C34 C35 C36 C37 1.2(11) . . . . ?
C35 C36 C37 C38 1.3(10) . . . . ?
C35 C36 C37 C44 -177.8(7) . . . . ?
C36 C37 C38 N1 -2.7(10) . . . . ?
C36 C37 C38 C43 174.6(6) . . . . ?
C36 C37 C44 C45 -178.2(7) . . . . ?
C37 C38 C43 N2 -174.0(6) . . . . ?
C37 C38 C43 C42 4.8(10) . . . . ?
C37 C44 C45 C42 2.5(12) . . . . ?
C38 N1 C34 C35 1.2(10) . . . . ?
C38 C37 C44 C45 2.8(11) . . . . ?
C39 N2 C43 C38 177.4(6) . . . . ?
C39 N2 C43 C42 -1.3(10) . . . . ?
C39 C40 C41 C42 -1.6(12) . . . . ?
C40 C41 C42 C43 1.0(11) . . . . ?
C40 C41 C42 C45 -177.3(7) . . . . ?
C41 C42 C43 N2 0.5(10) . . . . ?
C41 C42 C43 C38 -178.2(6) . . . . ?
C41 C42 C45 C44 174.4(8) . . . . ?
C43 N2 C39 C40 0.7(10) . . . . ?
C43 C42 C45 C44 -3.9(11) . . . . ?
C44 C37 C38 N1 176.4(6) . . . . ?
C44 C37 C38 C43 -6.3(10) . . . . ?
C45 C42 C43 N2 178.9(6) . . . . ?
C45 C42 C43 C38 0.2(10) . . . . ?
S3 C26 C27 C28 -9.4(13) . . . . ?
C27 C26 S3 C29 4.5(7) . . . . ?
C27 C28 C29 S3 -4.0(11) . . . . ?
S3' C26 C27' C28' -4(4) . . . . ?
S3' C29' C28' C27' 1.2(18) . . . . ?
C29' C28' C27' C26 2(3) . . . . ?
C27' C26 S3' C29' 4(3) . . . . ?
