#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:51:11 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045895.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_7045895
loop_
_publ_author_name
'Xu, Hai-Bing'
'Wang, Jie'
'Chen, Xue-Li'
'Xu, Peng'
'Xiong, Kang-Tai'
'Guan, Dao-Bin'
'Deng, Jian-Guo'
'Deng, Zhi-Hua'
'Kurmoo, Mohamedally'
'Zeng, Ming-Hua'
_publ_section_title
;
 Regulating structural dimensionality and emission colors by organic
 conjugation between SmIII at a fixed distance.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6908
_journal_page_last               6916
_journal_paper_doi               10.1039/c8dt00238j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C58 H40 F15 O8 P3 Sm'
_chemical_formula_weight         1393.160
_chemical_name_common
;
Samarium diphosphine dioxide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.448(1)
_cell_angle_beta                 93.041(1)
_cell_angle_gamma                107.903(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7096(3)
_cell_length_b                   14.2767(3)
_cell_length_c                   16.7940(2)
_cell_volume                     3102.00(11)
_refine_ls_R_factor_all          0.073
_cod_data_source_file            c8dt00238j2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7045893--7045895.cif.'
_cod_original_cell_volume        3102.0(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7045895
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Sm Sm 0.2364(0) 0.2067(0) 0.2816(0) 1.000 2 i d Uani 0.02978(12)
P1 P 0.3239(1) 0.2939(1) 0.5023(1) 1.000 2 i d Uani 0.0368(4)
P2 P -0.0326(1) 0.1132(1) 0.3512(1) 1.000 2 i d Uani 0.0254(3)
P3 P 0.0705(1) 0.2171(1) 0.0943(1) 1.000 2 i d Uani 0.0345(4)
O5 O 0.2994(4) 0.1331(4) 0.1671(3) 1.000 2 i d Uani 0.0554(10)
O6 O 0.4046(3) 0.1932(4) 0.3203(3) 1.000 2 i d Uani 0.0502(10)
O7 O 0.3735(4) 0.3401(4) 0.2352(3) 1.000 2 i d Uani 0.0512(10)
O8 O 0.2086(4) 0.3705(3) 0.3115(3) 1.000 2 i d Uani 0.0464(9)
O1 O 0.2737(3) 0.2517(3) 0.4206(2) 1.000 2 i d Uani 0.0402(9)
O2 O 0.0658(3) 0.1612(3) 0.3165(2) 1.000 2 i d Uani 0.0363(8)
O3 O 0.1449(3) 0.2245(3) 0.1652(2) 1.000 2 i d Uani 0.0413(9)
O4 O 0.1961(4) 0.0389(4) 0.2985(3) 1.000 2 i d Uani 0.057(1)
C1 C 0.4715(6) 0.2527(6) 0.6015(4) 1.000 2 i d Uani 0.0588(14)
H1A H 0.4952 0.3199 0.6201 1.000 2 i calc Uiso 0.07100
C2 C 0.5203(6) 0.1885(6) 0.6308(5) 1.000 2 i d Uani 0.0692(18)
H2A H 0.5757 0.2130 0.6696 1.000 2 i calc Uiso 0.08300
C3 C 0.4867(6) 0.0895(6) 0.6025(5) 1.000 2 i d Uani 0.0661(17)
H3A H 0.5199 0.0475 0.6221 1.000 2 i calc Uiso 0.07900
C4 C 0.4046(6) 0.0519(6) 0.5456(5) 1.000 2 i d Uani 0.0607(16)
H4A H 0.3818 -0.0154 0.5272 1.000 2 i calc Uiso 0.07300
C5 C 0.3560(5) 0.1149(5) 0.5159(4) 1.000 2 i d Uani 0.0501(14)
H5A H 0.3016 0.0900 0.4762 1.000 2 i calc Uiso 0.06000
C6 C 0.3882(5) 0.2161(5) 0.5450(4) 1.000 2 i d Uani 0.0477(13)
C7 C 0.2255(6) 0.2879(6) 0.6454(4) 1.000 2 i d Uani 0.0547(15)
H7A H 0.2748 0.2634 0.6679 1.000 2 i calc Uiso 0.06600
C8 C 0.1452(7) 0.2996(6) 0.6894(4) 1.000 2 i d Uani 0.0635(18)
H8A H 0.1401 0.2813 0.7411 1.000 2 i calc Uiso 0.07600
C9 C 0.0754(7) 0.3374(6) 0.6573(5) 1.000 2 i d Uani 0.0660(18)
H9A H 0.0237 0.3463 0.6881 1.000 2 i calc Uiso 0.07900
C10 C 0.0781(6) 0.3634(6) 0.5799(4) 1.000 2 i d Uani 0.0559(15)
H10A H 0.0288 0.3888 0.5586 1.000 2 i calc Uiso 0.06700
C11 C 0.1545(5) 0.3511(5) 0.5355(4) 1.000 2 i d Uani 0.0463(13)
H11A H 0.1569 0.3675 0.4832 1.000 2 i calc Uiso 0.05600
C12 C 0.2303(5) 0.3133(5) 0.5681(4) 1.000 2 i d Uani 0.0439(12)
C13 C -0.0872(5) -0.0294(5) 0.2205(4) 1.000 2 i d Uani 0.0426(12)
H13A H -0.0167 -0.0170 0.2188 1.000 2 i calc Uiso 0.05100
C14 C -0.1546(6) -0.0999(6) 0.1656(4) 1.000 2 i d Uani 0.0525(15)
H14A H -0.1296 -0.1329 0.1251 1.000 2 i calc Uiso 0.06300
C15 C -0.2571(6) -0.1216(6) 0.1700(4) 1.000 2 i d Uani 0.0614(17)
H15A H -0.3019 -0.1714 0.1336 1.000 2 i calc Uiso 0.07400
C16 C -0.2966(6) -0.0712(6) 0.2275(4) 1.000 2 i d Uani 0.0595(17)
H16A H -0.3673 -0.0858 0.2292 1.000 2 i calc Uiso 0.07100
C17 C -0.2293(5) 0.0013(5) 0.2826(4) 1.000 2 i d Uani 0.0460(13)
H17A H -0.2548 0.0350 0.3223 1.000 2 i calc Uiso 0.05500
C18 C -0.1241(5) 0.0235(5) 0.2785(3) 1.000 2 i d Uani 0.0341(10)
C19 C -0.0642(6) 0.2929(5) 0.3567(4) 1.000 2 i d Uani 0.0477(12)
H19A H -0.0200 0.3033 0.3159 1.000 2 i calc Uiso 0.05700
C20 C -0.1054(6) 0.3654(6) 0.3842(5) 1.000 2 i d Uani 0.0584(15)
H20A H -0.0890 0.4250 0.3620 1.000 2 i calc Uiso 0.07000
C21 C -0.1700(6) 0.3500(6) 0.4437(5) 1.000 2 i d Uani 0.0587(16)
H21A H -0.1986 0.3988 0.4611 1.000 2 i calc Uiso 0.07000
C22 C -0.1933(6) 0.2644(6) 0.4783(4) 1.000 2 i d Uani 0.0569(15)
H22A H -0.2357 0.2560 0.5202 1.000 2 i calc Uiso 0.06800
C23 C -0.1544(5) 0.1899(5) 0.4516(4) 1.000 2 i d Uani 0.0443(12)
H23A H -0.1716 0.1307 0.4745 1.000 2 i calc Uiso 0.05300
C24 C -0.0892(5) 0.2043(5) 0.3902(3) 1.000 2 i d Uani 0.0361(11)
C25 C 0.2387(6) 0.3262(6) 0.0271(4) 1.000 2 i d Uani 0.0568(15)
H25A H 0.2765 0.3102 0.0683 1.000 2 i calc Uiso 0.06800
C26 C 0.2886(7) 0.3829(6) -0.0335(5) 1.000 2 i d Uani 0.0679(18)
H26A H 0.3600 0.4038 -0.0322 1.000 2 i calc Uiso 0.08100
C27 C 0.2318(7) 0.4068(6) -0.0934(5) 1.000 2 i d Uani 0.0688(19)
H27A H 0.2650 0.4446 -0.1319 1.000 2 i calc Uiso 0.08300
C28 C 0.1274(7) 0.3757(6) -0.0970(5) 1.000 2 i d Uani 0.0686(18)
H28A H 0.0895 0.3911 -0.1385 1.000 2 i calc Uiso 0.08200
C29 C 0.0765(6) 0.3203(6) -0.0381(4) 1.000 2 i d Uani 0.0560(14)
H29A H 0.0051 0.2998 -0.0400 1.000 2 i calc Uiso 0.06700
C30 C 0.1335(6) 0.2964(5) 0.0226(4) 1.000 2 i d Uani 0.0468(13)
C31 C 0.0275(5) 0.0944(5) 0.0420(3) 1.000 2 i d Uani 0.0386(12)
C32 C -0.0501(5) 0.0675(5) -0.0210(4) 1.000 2 i d Uani 0.0431(13)
H32A H -0.0831 0.1123 -0.0350 1.000 2 i calc Uiso 0.05200
C33 C 0.0775(5) 0.0279(5) 0.0627(4) 1.000 2 i d Uani 0.0436(13)
H33A H 0.1294 0.0468 0.1044 1.000 2 i calc Uiso 0.05200
C37 C -0.1344(6) 0.1795(6) 0.1258(4) 1.000 2 i d Uani 0.0509(13)
H37A H -0.1414 0.1128 0.1131 1.000 2 i calc Uiso 0.06100
C38 C -0.2181(7) 0.2083(7) 0.1505(5) 1.000 2 i d Uani 0.0646(17)
H38A H -0.2809 0.1606 0.1547 1.000 2 i calc Uiso 0.07700
C39 C -0.2071(7) 0.3054(7) 0.1682(5) 1.000 2 i d Uani 0.0644(16)
H39A H -0.2636 0.3245 0.1820 1.000 2 i calc Uiso 0.07700
C40 C -0.1132(7) 0.3766(7) 0.1659(5) 1.000 2 i d Uani 0.0656(16)
H40A H -0.1055 0.4429 0.1817 1.000 2 i calc Uiso 0.07900
C41 C -0.0299(7) 0.3495(6) 0.1399(4) 1.000 2 i d Uani 0.0579(14)
H41A H 0.0329 0.3973 0.1359 1.000 2 i calc Uiso 0.07000
C42 C -0.0421(6) 0.2504(5) 0.1204(4) 1.000 2 i d Uani 0.0469(13)
C55 C -0.0931(9) -0.0352(9) 0.4539(6) 0.500 2 i d Uani 0.0290(17)
H55A H -0.1550 -0.0602 0.4219 0.500 2 i calc Uiso 0.03500
C56 C 0.0778(9) 0.0782(9) 0.4804(7) 0.500 2 i d Uani 0.0340(16)
H56A H 0.1313 0.1300 0.4658 0.500 2 i calc Uiso 0.04100
C55A C -0.0336(11) -0.0517(10) 0.4264(8) 0.500 2 i d Uani 0.044(2)
H55B H -0.0575 -0.0878 0.3763 0.500 2 i calc Uiso 0.05300
C56A C 0.0182(11) 0.0997(11) 0.5124(8) 0.500 2 i d Uani 0.0480(18)
H56B H 0.0296 0.1677 0.5206 0.500 2 i calc Uiso 0.05800
C57 C -0.0161(4) 0.0469(4) 0.4340(3) 1.000 2 i d Uani 0.0282(10)
C67 C 0.4888(5) 0.4206(5) 0.4418(4) 1.000 2 i d Uani 0.0455(13)
H67A H 0.4818 0.3674 0.4030 1.000 2 i calc Uiso 0.05500
C68 C 0.4340(5) 0.4912(5) 0.5590(4) 1.000 2 i d Uani 0.0439(13)
H68A H 0.3892 0.4848 0.5993 1.000 2 i calc Uiso 0.05300
C69 C 0.4217(5) 0.4123(5) 0.5016(3) 1.000 2 i d Uani 0.0373(12)
C71 C 0.3978(7) 0.0985(8) 0.0647(8) 0.500 2 i d Uani 0.067(2)
F1 F 0.4852(6) 0.0847(8) 0.0490(5) 0.500 2 i d Uani 0.085(3)
F2 F 0.3918(8) 0.1708(7) 0.0234(5) 0.500 2 i d Uani 0.084(2)
F3 F 0.3225(6) 0.0194(7) 0.0301(5) 0.500 2 i d Uani 0.082(3)
C71A C 0.3693(9) 0.0552(9) 0.0707(8) 0.500 2 i d Uani 0.078(3)
F1A F 0.2938(8) -0.0289(7) 0.0626(7) 0.500 2 i d Uani 0.105(3)
F2A F 0.3477(10) 0.1043(10) 0.0131(5) 0.500 2 i d Uani 0.110(3)
F3A F 0.4505(8) 0.0303(9) 0.0519(6) 0.500 2 i d Uani 0.111(3)
C72 C 0.3845(5) 0.1158(6) 0.1539(5) 1.000 2 i d Uani 0.0653(15)
C73 C 0.4676(6) 0.1290(7) 0.2076(5) 1.000 2 i d Uani 0.0660(15)
H73A H 0.5222 0.1088 0.1907 1.000 2 i calc Uiso 0.07900
C74 C 0.4731(5) 0.1709(6) 0.2848(5) 1.000 2 i d Uani 0.0535(14)
C75 C 0.5736(6) 0.1934(7) 0.3342(5) 1.000 2 i d Uani 0.0608(16)
F4 F 0.6257(4) 0.2926(4) 0.3377(4) 1.000 2 i d Uani 0.0946(16)
F5 F 0.5638(4) 0.1763(4) 0.4089(3) 1.000 2 i d Uani 0.0851(14)
F6 F 0.6375(4) 0.1496(5) 0.3072(4) 1.000 2 i d Uani 0.1007(17)
C76 C 0.499(2) 0.4840(18) 0.2028(14) 0.500 2 i d Uani 0.056(3)
F7 F 0.5703(14) 0.4362(9) 0.2229(10) 0.500 2 i d Uani 0.069(3)
F8 F 0.5383(9) 0.5773(9) 0.2226(7) 0.500 2 i d Uani 0.075(3)
F9 F 0.4867(10) 0.4735(9) 0.1217(8) 0.500 2 i d Uani 0.075(3)
C76A C 0.499(2) 0.4667(19) 0.1875(15) 0.500 2 i d Uani 0.060(3)
F7A F 0.5764(14) 0.4687(11) 0.2378(10) 0.500 2 i d Uani 0.074(3)
F8A F 0.5172(11) 0.5658(11) 0.1832(8) 0.500 2 i d Uani 0.089(3)
F9A F 0.4949(9) 0.4239(9) 0.1212(8) 0.500 2 i d Uani 0.073(3)
C77 C 0.3960(5) 0.4310(5) 0.2327(4) 1.000 2 i d Uani 0.0502(14)
C78 C 0.3419(6) 0.4925(6) 0.2613(4) 1.000 2 i d Uani 0.0569(14)
H78A H 0.3663 0.5596 0.2554 1.000 2 i calc Uiso 0.06800
C79 C 0.2524(6) 0.4569(5) 0.2983(4) 1.000 2 i d Uani 0.0463(13)
C80 C 0.2121(14) 0.5317(17) 0.3286(14) 0.500 2 i d Uani 0.054(3)
F10 F 0.0989(9) 0.5067(8) 0.2842(7) 0.500 2 i d Uani 0.071(2)
F11 F 0.1846(11) 0.5248(9) 0.4041(7) 0.500 2 i d Uani 0.088(3)
F12 F 0.2448(11) 0.6207(9) 0.3139(7) 0.500 2 i d Uani 0.073(3)
C80A C 0.1785(15) 0.5283(16) 0.3244(14) 0.500 2 i d Uani 0.050(3)
F10A F 0.1362(11) 0.5465(10) 0.2677(8) 0.500 2 i d Uani 0.085(3)
F11A F 0.1293(8) 0.5029(7) 0.3794(7) 0.500 2 i d Uani 0.062(2)
F12A F 0.2560(11) 0.6205(10) 0.3527(7) 0.500 2 i d Uani 0.077(3)
C81 C 0.2002(15) -0.1174(14) 0.3150(12) 0.500 2 i d Uani 0.075(3)
C82 C 0.1755(14) -0.0457(14) 0.2660(11) 0.500 2 i d Uani 0.065(2)
C83 C 0.1293(15) -0.0918(15) 0.2033(11) 0.500 2 i d Uani 0.075(3)
H83A H 0.0996 -0.0604 0.1675 0.500 2 i calc Uiso 0.09000
H83B H 0.1237 -0.1583 0.1913 0.500 2 i calc Uiso 0.09000
F13 F 0.1571(11) -0.2103(11) 0.2962(9) 0.500 2 i d Uani 0.100(3)
F14 F 0.2885(11) -0.1352(11) 0.2677(9) 0.500 2 i d Uani 0.120(3)
F15 F 0.2315(10) -0.0737(9) 0.3866(6) 0.500 2 i d Uani 0.088(3)
C81A C 0.1754(14) -0.1273(13) 0.2503(11) 0.500 2 i d Uani 0.063(2)
C82A C 0.2077(13) -0.0363(12) 0.3162(11) 0.500 2 i d Uani 0.058(2)
C83A C 0.2820(17) -0.0505(18) 0.3668(13) 0.500 2 i d Uani 0.085(3)
H83C H 0.3338 0.0037 0.3933 0.500 2 i calc Uiso 0.10100
H83D H 0.2809 -0.1145 0.3746 0.500 2 i calc Uiso 0.10100
F13A F 0.2123(10) -0.1000(9) 0.1822(7) 0.500 2 i d Uani 0.094(2)
F14A F 0.0780(9) -0.1551(9) 0.2307(7) 0.500 2 i d Uani 0.092(2)
F15A F 0.2020(9) -0.2030(8) 0.2683(7) 0.500 2 i d Uani 0.067(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
Sm 1.200
P 1.200
O 1.200
C 1.200
H 1.200
F 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Sm O3 . . 109.64(17) no
O4 Sm O1 . . 91.06(17) no
O3 Sm O1 . . 146.05(15) no
O4 Sm O2 . . 75.38(15) no
O3 Sm O2 . . 77.25(14) no
O1 Sm O2 . . 82.69(14) no
O4 Sm O5 . . 74.98(17) no
O3 Sm O5 . . 72.07(16) no
O1 Sm O5 . . 141.05(16) no
O2 Sm O5 . . 126.27(16) no
O4 Sm O6 . . 78.11(17) no
O3 Sm O6 . . 138.00(15) no
O1 Sm O6 . . 71.11(15) no
O2 Sm O6 . . 142.07(15) no
O5 Sm O6 . . 70.48(16) no
O4 Sm O7 . . 140.19(16) no
O3 Sm O7 . . 82.45(16) no
O1 Sm O7 . . 98.89(15) no
O2 Sm O7 . . 143.92(15) no
O5 Sm O7 . . 73.20(17) no
O6 Sm O7 . . 69.15(17) no
O4 Sm O8 . . 150.38(16) no
O3 Sm O8 . . 75.75(15) no
O1 Sm O8 . . 73.38(15) no
O2 Sm O8 . . 77.70(15) no
O5 Sm O8 . . 132.36(16) no
O6 Sm O8 . . 118.19(16) no
O7 Sm O8 . . 68.50(15) no
O1 P1 C6 . . 112.2(3) no
O1 P1 C12 . . 110.4(3) no
C6 P1 C12 . . 109.3(3) no
O1 P1 C69 . . 111.8(3) no
C6 P1 C69 . . 105.6(3) no
C12 P1 C69 . . 107.3(3) no
O2 P2 C57 . . 112.9(2) no
O2 P2 C24 . . 110.9(3) no
C57 P2 C24 . . 105.7(3) no
O2 P2 C18 . . 112.0(3) no
C57 P2 C18 . . 105.8(3) no
C24 P2 C18 . . 109.3(3) no
O3 P3 C31 . . 111.2(3) no
O3 P3 C30 . . 110.0(3) no
C31 P3 C30 . . 105.6(3) no
O3 P3 C42 . . 113.6(3) no
C31 P3 C42 . . 107.9(3) no
C30 P3 C42 . . 108.2(3) no
C72 O5 Sm . . 134.5(5) no
C74 O6 Sm . . 135.9(5) no
C77 O7 Sm . . 138.3(5) no
C79 O8 Sm . . 136.1(4) no
P1 O1 Sm . . 165.3(3) no
P2 O2 Sm . . 164.2(3) no
P3 O3 Sm . . 168.4(3) no
C82A O4 C82 . . 44.2(10) no
C82A O4 Sm . . 159.0(9) no
C82 O4 Sm . . 146.7(10) no
C6 C1 C2 . . 119.9(8) no
C6 C1 H1A . . 120.10 no
C2 C1 H1A . . 120.10 no
C3 C2 C1 . . 120.3(7) no
C3 C2 H2A . . 119.90 no
C1 C2 H2A . . 119.90 no
C2 C3 C4 . . 120.7(8) no
C2 C3 H3A . . 119.70 no
C4 C3 H3A . . 119.70 no
C3 C4 C5 . . 119.5(8) no
C3 C4 H4A . . 120.20 no
C5 C4 H4A . . 120.20 no
C4 C5 C6 . . 120.6(7) no
C4 C5 H5A . . 119.70 no
C6 C5 H5A . . 119.70 no
C1 C6 C5 . . 119.0(7) no
C1 C6 P1 . . 122.6(6) no
C5 C6 P1 . . 118.3(5) no
C12 C7 C8 . . 119.0(7) no
C12 C7 H7A . . 120.50 no
C8 C7 H7A . . 120.50 no
C9 C8 C7 . . 120.4(7) no
C9 C8 H8A . . 119.80 no
C7 C8 H8A . . 119.80 no
C8 C9 C10 . . 122.0(8) no
C8 C9 H9A . . 119.00 no
C10 C9 H9A . . 119.00 no
C11 C10 C9 . . 118.7(8) no
C11 C10 H10A . . 120.70 no
C9 C10 H10A . . 120.70 no
C10 C11 C12 . . 120.8(6) no
C10 C11 H11A . . 119.60 no
C12 C11 H11A . . 119.60 no
C7 C12 C11 . . 119.3(6) no
C7 C12 P1 . . 123.6(6) no
C11 C12 P1 . . 117.0(5) no
C14 C13 C18 . . 120.0(6) no
C14 C13 H13A . . 120.00 no
C18 C13 H13A . . 120.00 no
C15 C14 C13 . . 120.4(7) no
C15 C14 H14A . . 119.80 no
C13 C14 H14A . . 119.80 no
C14 C15 C16 . . 121.2(7) no
C14 C15 H15A . . 119.40 no
C16 C15 H15A . . 119.40 no
C15 C16 C17 . . 119.0(7) no
C15 C16 H16A . . 120.50 no
C17 C16 H16A . . 120.50 no
C18 C17 C16 . . 119.9(6) no
C18 C17 H17A . . 120.00 no
C16 C17 H17A . . 120.00 no
C17 C18 C13 . . 119.4(6) no
C17 C18 P2 . . 122.0(5) no
C13 C18 P2 . . 118.4(5) no
C20 C19 C24 . . 119.4(7) no
C20 C19 H19A . . 120.30 no
C24 C19 H19A . . 120.30 no
C21 C20 C19 . . 120.2(8) no
C21 C20 H20A . . 119.90 no
C19 C20 H20A . . 119.90 no
C20 C21 C22 . . 121.0(7) no
C20 C21 H21A . . 119.50 no
C22 C21 H21A . . 119.50 no
C21 C22 C23 . . 120.4(7) no
C21 C22 H22A . . 119.80 no
C23 C22 H22A . . 119.80 no
C22 C23 C24 . . 119.1(7) no
C22 C23 H23A . . 120.40 no
C24 C23 H23A . . 120.40 no
C19 C24 C23 . . 119.9(6) no
C19 C24 P2 . . 116.9(5) no
C23 C24 P2 . . 123.2(5) no
C30 C25 C26 . . 117.9(7) no
C30 C25 H25A . . 121.10 no
C26 C25 H25A . . 121.10 no
C27 C26 C25 . . 120.4(8) no
C27 C26 H26A . . 119.80 no
C25 C26 H26A . . 119.80 no
C28 C27 C26 . . 120.7(7) no
C28 C27 H27A . . 119.70 no
C26 C27 H27A . . 119.70 no
C27 C28 C29 . . 120.1(8) no
C27 C28 H28A . . 120.00 no
C29 C28 H28A . . 120.00 no
C30 C29 C28 . . 119.5(8) no
C30 C29 H29A . . 120.30 no
C28 C29 H29A . . 120.30 no
C25 C30 C29 . . 121.5(6) no
C25 C30 P3 . . 117.8(5) no
C29 C30 P3 . . 120.6(6) no
C33 C31 C32 . . 120.6(6) no
C33 C31 P3 . . 118.1(5) no
C32 C31 P3 . . 121.2(5) no
C31 C32 C33 . 2 119.1(6) no
C31 C32 H32A . . 120.50 no
C33 C32 H32A 2 . 120.50 no
C31 C33 C32 . 2 120.4(6) no
C31 C33 H33A . . 119.80 no
C32 C33 H33A 2 . 119.80 no
C42 C37 C38 . . 119.5(8) no
C42 C37 H37A . . 120.30 no
C38 C37 H37A . . 120.30 no
C39 C38 C37 . . 119.7(8) no
C39 C38 H38A . . 120.10 no
C37 C38 H38A . . 120.10 no
C38 C39 C40 . . 120.8(8) no
C38 C39 H39A . . 119.60 no
C40 C39 H39A . . 119.60 no
C39 C40 C41 . . 120.1(8) no
C39 C40 H40A . . 120.00 no
C41 C40 H40A . . 120.00 no
C42 C41 C40 . . 118.8(8) no
C42 C41 H41A . . 120.60 no
C40 C41 H41A . . 120.60 no
C37 C42 C41 . . 121.0(7) no
C37 C42 P3 . . 121.3(6) no
C41 C42 P3 . . 117.5(6) no
C56 C55 C57 2_556 . 120.(1) no
C56 C55 H55A 2_556 . 120.00 no
C57 C55 H55A . . 120.00 no
C55 C56 C57 2_556 . 121.6(10) no
C55 C56 H56A 2_556 . 119.20 no
C57 C56 H56A . . 119.20 no
C56A C55A C57 2_556 . 122.7(12) no
C56A C55A H55B 2_556 . 118.60 no
C57 C55A H55B . . 118.60 no
C55A C56A C57 2_556 . 120.2(12) no
C55A C56A H56B 2_556 . 119.90 no
C57 C56A H56B . . 119.90 no
C55A C57 C56 . . 99.8(8) no
C55A C57 C55 . . 44.3(7) no
C56 C57 C55 . . 118.3(7) no
C55A C57 C56A . . 117.1(9) no
C56 C57 C56A . . 46.1(7) no
C55 C57 C56A . . 99.7(8) no
C55A C57 P2 . . 123.1(7) no
C56 C57 P2 . . 118.8(6) no
C55 C57 P2 . . 123.0(6) no
C56A C57 P2 . . 119.8(7) no
C68 C67 C69 2_666 . 118.8(6) no
C68 C67 H67A 2_666 . 120.60 no
C69 C67 H67A . . 120.60 no
C69 C68 C67 . 2_666 121.4(6) no
C69 C68 H68A . . 119.30 no
C67 C68 H68A 2_666 . 119.30 no
C68 C69 C67 . . 119.8(6) no
C68 C69 P1 . . 122.8(5) no
C67 C69 P1 . . 117.4(5) no
F1 C71 F2 . . 105.2(9) no
F1 C71 F3 . . 107.5(9) no
F2 C71 F3 . . 104.4(9) no
F1 C71 C72 . . 114.5(9) no
F2 C71 C72 . . 114.6(8) no
F3 C71 C72 . . 110.0(8) no
F1A C71A F3A . . 104.6(9) no
F1A C71A F2A . . 104.9(10) no
F3A C71A F2A . . 106.9(9) no
F1A C71A C72 . . 114.7(9) no
F3A C71A C72 . . 113.2(9) no
F2A C71A C72 . . 111.8(9) no
O5 C72 C73 . . 127.9(7) no
O5 C72 C71 . . 112.8(7) no
C73 C72 C71 . . 118.1(6) no
O5 C72 C71A . . 107.8(7) no
C73 C72 C71A . . 123.1(7) no
C71 C72 C71A . . 24.2(5) no
C74 C73 C72 . . 122.3(7) no
C74 C73 H73A . . 118.80 no
C72 C73 H73A . . 118.80 no
O6 C74 C73 . . 128.1(7) no
O6 C74 C75 . . 114.9(7) no
C73 C74 C75 . . 117.0(6) no
F6 C75 F5 . . 106.9(7) no
F6 C75 F4 . . 104.7(7) no
F5 C75 F4 . . 105.2(7) no
F6 C75 C74 . . 116.4(7) no
F5 C75 C74 . . 113.7(6) no
F4 C75 C74 . . 109.0(6) no
F8 C76 F9 . . 104.(2) no
F8 C76 F7 . . 110.(2) no
F9 C76 F7 . . 106.3(19) no
F8 C76 C77 . . 118.2(19) no
F9 C76 C77 . . 107.5(19) no
F7 C76 C77 . . 109.(2) no
F9A C76A F7A . . 116.(3) no
F9A C76A F8A . . 110.(2) no
F7A C76A F8A . . 101.0(18) no
F9A C76A C77 . . 114.9(19) no
F7A C76A C77 . . 108.(2) no
F8A C76A C77 . . 106.(2) no
O7 C77 C78 . . 127.1(7) no
O7 C77 C76 . . 117.7(12) no
C78 C77 C76 . . 114.9(12) no
O7 C77 C76A . . 108.4(11) no
C78 C77 C76A . . 124.5(12) no
C76 C77 C76A . . 12.0(13) no
C79 C78 C77 . . 121.8(7) no
C79 C78 H78A . . 119.10 no
C77 C78 H78A . . 119.10 no
O8 C79 C78 . . 128.1(7) no
O8 C79 C80 . . 118.2(10) no
C78 C79 C80 . . 113.6(10) no
O8 C79 C80A . . 109.3(9) no
C78 C79 C80A . . 122.3(10) no
C80 C79 C80A . . 13.1(12) no
F12 C80 F11 . . 112.0(19) no
F12 C80 C79 . . 124.0(17) no
F11 C80 C79 . . 114.2(19) no
F12 C80 F10 . . 96.5(17) no
F11 C80 F10 . . 97.6(13) no
C79 C80 F10 . . 106.9(15) no
F10A C80A F11A . . 117.8(19) no
F10A C80A F12A . . 103.7(18) no
F11A C80A F12A . . 106.9(17) no
F10A C80A C79 . . 111.8(18) no
F11A C80A C79 . . 113.6(16) no
F12A C80A C79 . . 100.7(13) no
F13 C81 F15 . . 125.7(19) no
F13 C81 C82 . . 120.4(18) no
F15 C81 C82 . . 108.2(16) no
F13 C81 F14 . . 84.0(14) no
F15 C81 F14 . . 112.8(16) no
C82 C81 F14 . . 98.2(15) no
C83 C82 O4 . . 136.(2) no
C83 C82 C81 . . 107.6(18) no
O4 C82 C81 . . 116.1(17) no
C82 C83 H83A . . 120.00 no
C82 C83 H83B . . 120.00 no
H83A C83 H83B . . 120.00 no
F14A C81A F15A . . 109.2(15) no
F14A C81A F13A . . 101.5(15) no
F15A C81A F13A . . 109.5(14) no
F14A C81A C82A . . 110.9(14) no
F15A C81A C82A . . 115.0(15) no
F13A C81A C82A . . 109.8(14) no
O4 C82A C83A . . 130.0(18) no
O4 C82A C81A . . 117.2(15) no
C83A C82A C81A . . 106.0(15) no
C82A C83A H83C . . 120.00 no
C82A C83A H83D . . 120.00 no
H83C C83A H83D . . 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm O4 . 2.336(5) no
Sm O3 . 2.343(4) no
Sm O1 . 2.347(4) no
Sm O2 . 2.349(4) no
Sm O5 . 2.428(4) no
Sm O6 . 2.431(4) no
Sm O7 . 2.450(5) no
Sm O8 . 2.493(4) no
P1 O1 . 1.487(4) no
P1 C6 . 1.792(7) no
P1 C12 . 1.803(7) no
P1 C69 . 1.807(6) no
P2 O2 . 1.491(4) no
P2 C57 . 1.796(5) no
P2 C24 . 1.799(6) no
P2 C18 . 1.804(6) no
P3 O3 . 1.499(4) no
P3 C31 . 1.791(7) no
P3 C30 . 1.803(6) no
P3 C42 . 1.813(7) no
O5 C72 . 1.291(8) no
O6 C74 . 1.244(8) no
O7 C77 . 1.244(8) no
O8 C79 . 1.241(8) no
O4 C82A . 1.196(17) no
O4 C82 . 1.219(18) no
C1 C6 . 1.378(10) no
C1 C2 . 1.399(11) no
C1 H1A . 0.9300 no
C2 C3 . 1.373(12) no
C2 H2A . 0.9300 no
C3 C4 . 1.373(11) no
C3 H3A . 0.9300 no
C4 C5 . 1.386(10) no
C4 H4A . 0.9300 no
C5 C6 . 1.405(10) no
C5 H5A . 0.9300 no
C7 C12 . 1.380(9) no
C7 C8 . 1.401(11) no
C7 H7A . 0.9300 no
C8 C9 . 1.348(12) no
C8 H8A . 0.9300 no
C9 C10 . 1.385(11) no
C9 H9A . 0.9300 no
C10 C11 . 1.361(10) no
C10 H10A . 0.9300 no
C11 C12 . 1.419(10) no
C11 H11A . 0.9300 no
C13 C14 . 1.370(9) no
C13 C18 . 1.388(8) no
C13 H13A . 0.9300 no
C14 C15 . 1.351(11) no
C14 H14A . 0.9300 no
C15 C16 . 1.381(11) no
C15 H15A . 0.9300 no
C16 C17 . 1.385(9) no
C16 H16A . 0.9300 no
C17 C18 . 1.385(9) no
C17 H17A . 0.9300 no
C19 C20 . 1.379(9) no
C19 C24 . 1.388(9) no
C19 H19A . 0.9300 no
C20 C21 . 1.359(11) no
C20 H20A . 0.9300 no
C21 C22 . 1.359(11) no
C21 H21A . 0.9300 no
C22 C23 . 1.379(9) no
C22 H22A . 0.9300 no
C23 C24 . 1.389(9) no
C23 H23A . 0.9300 no
C25 C30 . 1.368(10) no
C25 C26 . 1.431(10) no
C25 H25A . 0.9300 no
C26 C27 . 1.371(12) no
C26 H26A . 0.9300 no
C27 C28 . 1.358(12) no
C27 H27A . 0.9300 no
C28 C29 . 1.404(10) no
C28 H28A . 0.9300 no
C29 C30 . 1.382(10) no
C29 H29A . 0.9300 no
C31 C33 . 1.389(9) no
C31 C32 . 1.396(9) no
C32 C33 2 1.401(9) no
C32 H32A . 0.9300 no
C33 C32 2 1.401(9) no
C33 H33A . 0.9300 no
C37 C42 . 1.369(10) no
C37 C38 . 1.402(10) no
C37 H37A . 0.9300 no
C38 C39 . 1.350(11) no
C38 H38A . 0.9300 no
C39 C40 . 1.379(12) no
C39 H39A . 0.9300 no
C40 C41 . 1.392(11) no
C40 H40A . 0.9300 no
C41 C42 . 1.376(10) no
C41 H41A . 0.9300 no
C55 C56 2_556 1.350(15) no
C55 C57 . 1.397(13) no
C55 H55A . 0.9300 no
C56 C55 2_556 1.350(15) no
C56 C57 . 1.392(13) no
C56 H56A . 0.9300 no
C55A C56A 2_556 1.330(18) no
C55A C57 . 1.345(15) no
C55A H55B . 0.9300 no
C56A C55A 2_556 1.330(18) no
C56A C57 . 1.432(14) no
C56A H56B . 0.9300 no
C67 C68 2_666 1.376(9) no
C67 C69 . 1.386(9) no
C67 H67A . 0.9300 no
C68 C69 . 1.374(9) no
C68 C67 2_666 1.376(9) no
C68 H68A . 0.9300 no
C71 F1 . 1.308(9) no
C71 F2 . 1.317(9) no
C71 F3 . 1.333(9) no
C71 C72 . 1.526(15) no
C71A F1A . 1.312(10) no
C71A F3A . 1.314(9) no
C71A F2A . 1.319(10) no
C71A C72 . 1.541(16) no
C72 C73 . 1.368(11) no
C73 C74 . 1.364(11) no
C73 H73A . 0.9300 no
C74 C75 . 1.499(11) no
C75 F6 . 1.298(9) no
C75 F5 . 1.307(9) no
C75 F4 . 1.37(1) no
C76 F8 . 1.28(3) no
C76 F9 . 1.35(3) no
C76 F7 . 1.39(4) no
C76 C77 . 1.52(3) no
C76A F9A . 1.21(2) no
C76A F7A . 1.31(4) no
C76A F8A . 1.37(3) no
C76A C77 . 1.61(3) no
C77 C78 . 1.382(10) no
C78 C79 . 1.382(10) no
C78 H78A . 0.9300 no
C79 C80 . 1.41(2) no
C79 C80A . 1.69(2) no
C80 F12 . 1.26(3) no
C80 F11 . 1.34(2) no
C80 F10 . 1.61(2) no
C80A F10A . 1.18(2) no
C80A F11A . 1.19(2) no
C80A F12A . 1.43(2) no
C81 F13 . 1.28(2) no
C81 F15 . 1.29(2) no
C81 C82 . 1.48(3) no
C81 F14 . 1.55(2) no
C82 C83 . 1.22(2) no
C83 H83A . 0.9300 no
C83 H83B . 0.9300 no
C81A F14A . 1.29(2) no
C81A F15A . 1.299(19) no
C81A F13A . 1.32(2) no
C81A C82A . 1.56(2) no
C82A C83A . 1.37(3) no
C83A H83C . 0.9300 no
C83A H83D . 0.9300 no
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Sm O5 C72 . . -87.6(7) no
O3 Sm O5 C72 . . 155.5(7) no
O1 Sm O5 C72 . . -15.1(8) no
O2 Sm O5 C72 . . -146.2(6) no
O6 Sm O5 C72 . . -5.1(6) no
O7 Sm O5 C72 . . 68.2(7) no
O8 Sm O5 C72 . . 105.7(7) no
O4 Sm O6 C74 . . 86.4(7) no
O3 Sm O6 C74 . . -19.9(8) no
O1 Sm O6 C74 . . -178.3(7) no
O2 Sm O6 C74 . . 132.8(7) no
O5 Sm O6 C74 . . 8.3(7) no
O7 Sm O6 C74 . . -70.6(7) no
O8 Sm O6 C74 . . -120.1(7) no
O4 Sm O7 C77 . . -172.9(6) no
O3 Sm O7 C77 . . 75.3(7) no
O1 Sm O7 C77 . . -70.4(7) no
O2 Sm O7 C77 . . 19.4(8) no
O5 Sm O7 C77 . . 148.8(7) no
O6 Sm O7 C77 . . -136.2(7) no
O8 Sm O7 C77 . . -2.3(7) no
O4 Sm O8 C79 . . 170.7(6) no
O3 Sm O8 C79 . . -84.5(6) no
O1 Sm O8 C79 . . 109.8(7) no
O2 Sm O8 C79 . . -164.3(7) no
O5 Sm O8 C79 . . -35.9(7) no
O6 Sm O8 C79 . . 52.7(7) no
O7 Sm O8 C79 . . 2.9(6) no
C6 P1 O1 Sm . . -86.9(11) no
C12 P1 O1 Sm . . 151.0(11) no
C69 P1 O1 Sm . . 31.5(12) no
O4 Sm O1 P1 . . 119.6(11) no
O3 Sm O1 P1 . . -111.3(11) no
O2 Sm O1 P1 . . -165.2(11) no
O5 Sm O1 P1 . . 52.6(12) no
O6 Sm O1 P1 . . 42.6(11) no
O7 Sm O1 P1 . . -21.7(11) no
O8 Sm O1 P1 . . -86.0(11) no
C57 P2 O2 Sm . . 16.7(11) no
C24 P2 O2 Sm . . 135.1(9) no
C18 P2 O2 Sm . . -102.6(10) no
O4 Sm O2 P2 . . 30.9(10) no
O3 Sm O2 P2 . . 145.4(10) no
O1 Sm O2 P2 . . -62.1(10) no
O5 Sm O2 P2 . . 89.3(10) no
O6 Sm O2 P2 . . -16.2(11) no
O7 Sm O2 P2 . . -157.2(9) no
O8 Sm O2 P2 . . -136.6(10) no
C31 P3 O3 Sm . . -47.8(14) no
C30 P3 O3 Sm . . -164.4(13) no
C42 P3 O3 Sm . . 74.2(14) no
O4 Sm O3 P3 . . 29.6(14) no
O1 Sm O3 P3 . . -94.9(13) no
O2 Sm O3 P3 . . -39.6(13) no
O5 Sm O3 P3 . . 95.7(13) no
O6 Sm O3 P3 . . 123.6(13) no
O7 Sm O3 P3 . . 170.4(13) no
O8 Sm O3 P3 . . -119.9(13) no
O3 Sm O4 C82A . . 145.(3) no
O1 Sm O4 C82A . . -63.(3) no
O2 Sm O4 C82A . . -145.(3) no
O5 Sm O4 C82A . . 81.(3) no
O6 Sm O4 C82A . . 8.(3) no
O7 Sm O4 C82A . . 43.(3) no
O8 Sm O4 C82A . . -119.(2) no
O3 Sm O4 C82 . . 36.1(17) no
O1 Sm O4 C82 . . -171.4(17) no
O2 Sm O4 C82 . . 106.5(17) no
O5 Sm O4 C82 . . -28.2(17) no
O6 Sm O4 C82 . . -100.9(17) no
O7 Sm O4 C82 . . -66.1(17) no
O8 Sm O4 C82 . . 131.7(16) no
C6 C1 C2 C3 . . 1.1(13) no
C1 C2 C3 C4 . . -0.4(14) no
C2 C3 C4 C5 . . 0.7(13) no
C3 C4 C5 C6 . . -1.8(11) no
C2 C1 C6 C5 . . -2.2(11) no
C2 C1 C6 P1 . . -178.1(6) no
C4 C5 C6 C1 . . 2.5(11) no
C4 C5 C6 P1 . . 178.6(6) no
O1 P1 C6 C1 . . 152.9(6) no
C12 P1 C6 C1 . . -84.3(7) no
C69 P1 C6 C1 . . 30.8(7) no
O1 P1 C6 C5 . . -23.0(7) no
C12 P1 C6 C5 . . 99.7(6) no
C69 P1 C6 C5 . . -145.1(6) no
C12 C7 C8 C9 . . -1.6(11) no
C7 C8 C9 C10 . . 1.7(12) no
C8 C9 C10 C11 . . -0.6(12) no
C9 C10 C11 C12 . . -0.7(11) no
C8 C7 C12 C11 . . 0.4(10) no
C8 C7 C12 P1 . . -175.5(6) no
C10 C11 C12 C7 . . 0.8(10) no
C10 C11 C12 P1 . . 176.9(5) no
O1 P1 C12 C7 . . 135.5(6) no
C6 P1 C12 C7 . . 11.7(7) no
C69 P1 C12 C7 . . -102.4(6) no
O1 P1 C12 C11 . . -40.4(6) no
C6 P1 C12 C11 . . -164.3(5) no
C69 P1 C12 C11 . . 81.7(5) no
C18 C13 C14 C15 . . -3.2(11) no
C13 C14 C15 C16 . . 2.5(12) no
C14 C15 C16 C17 . . -1.5(13) no
C15 C16 C17 C18 . . 1.2(12) no
C16 C17 C18 C13 . . -1.9(10) no
C16 C17 C18 P2 . . -177.2(6) no
C14 C13 C18 C17 . . 2.9(10) no
C14 C13 C18 P2 . . 178.3(5) no
O2 P2 C18 C17 . . -151.7(5) no
C57 P2 C18 C17 . . 84.8(6) no
C24 P2 C18 C17 . . -28.5(6) no
O2 P2 C18 C13 . . 32.9(6) no
C57 P2 C18 C13 . . -90.5(5) no
C24 P2 C18 C13 . . 156.2(5) no
C24 C19 C20 C21 . . 0.0(11) no
C19 C20 C21 C22 . . 1.5(12) no
C20 C21 C22 C23 . . -2.2(12) no
C21 C22 C23 C24 . . 1.5(11) no
C20 C19 C24 C23 . . -0.7(10) no
C20 C19 C24 P2 . . 180.0(5) no
C22 C23 C24 C19 . . 0.(1) no
C22 C23 C24 P2 . . 179.3(5) no
O2 P2 C24 C19 . . 25.7(6) no
C57 P2 C24 C19 . . 148.4(5) no
C18 P2 C24 C19 . . -98.2(5) no
O2 P2 C24 C23 . . -153.6(5) no
C57 P2 C24 C23 . . -30.9(6) no
C18 P2 C24 C23 . . 82.5(6) no
C30 C25 C26 C27 . . 0.6(12) no
C25 C26 C27 C28 . . -1.1(13) no
C26 C27 C28 C29 . . 1.3(13) no
C27 C28 C29 C30 . . -1.1(12) no
C26 C25 C30 C29 . . -0.3(11) no
C26 C25 C30 P3 . . 175.3(6) no
C28 C29 C30 C25 . . 0.5(11) no
C28 C29 C30 P3 . . -175.0(6) no
O3 P3 C30 C25 . . 19.4(7) no
C31 P3 C30 C25 . . -100.7(6) no
C42 P3 C30 C25 . . 144.0(6) no
O3 P3 C30 C29 . . -164.9(6) no
C31 P3 C30 C29 . . 75.0(6) no
C42 P3 C30 C29 . . -40.3(7) no
O3 P3 C31 C33 . . -10.3(6) no
C30 P3 C31 C33 . . 108.9(5) no
C42 P3 C31 C33 . . -135.5(5) no
O3 P3 C31 C32 . . 173.3(5) no
C30 P3 C31 C32 . . -67.4(6) no
C42 P3 C31 C32 . . 48.1(6) no
C33 C31 C32 C33 . 2 0.5(10) no
P3 C31 C32 C33 . 2 176.8(5) no
C32 C31 C33 C32 . 2 -0.6(10) no
P3 C31 C33 C32 . 2 -176.9(5) no
C42 C37 C38 C39 . . 0.5(11) no
C37 C38 C39 C40 . . -3.1(12) no
C38 C39 C40 C41 . . 4.4(13) no
C39 C40 C41 C42 . . -3.0(12) no
C38 C37 C42 C41 . . 0.9(10) no
C38 C37 C42 P3 . . 176.5(5) no
C40 C41 C42 C37 . . 0.4(11) no
C40 C41 C42 P3 . . -175.4(6) no
O3 P3 C42 C37 . . -101.3(6) no
C31 P3 C42 C37 . . 22.5(6) no
C30 P3 C42 C37 . . 136.3(6) no
O3 P3 C42 C41 . . 74.4(6) no
C31 P3 C42 C41 . . -161.8(5) no
C30 P3 C42 C41 . . -48.0(6) no
C56A C55A C57 C56 2_556 . 43.8(16) no
C56A C55A C57 C55 2_556 . -76.9(15) no
C56A C55A C57 C56A 2_556 . -2.(2) no
C56A C55A C57 P2 2_556 . 177.9(11) no
C55 C56 C57 C55A 2_556 . -47.2(14) no
C55 C56 C57 C55 2_556 . -4.2(17) no
C55 C56 C57 C56A 2_556 . 71.2(13) no
C55 C56 C57 P2 2_556 . 176.1(9) no
C56 C55 C57 C55A 2_556 . 78.2(13) no
C56 C55 C57 C56 2_556 . 4.1(16) no
C56 C55 C57 C56A 2_556 . -40.9(13) no
C56 C55 C57 P2 2_556 . -176.2(8) no
C55A C56A C57 C55A 2_556 . 2.(2) no
C55A C56A C57 C56 2_556 . -75.4(15) no
C55A C56A C57 C55 2_556 . 44.8(15) no
C55A C56A C57 P2 2_556 . -178.(1) no
O2 P2 C57 C55A . . -98.2(9) no
C24 P2 C57 C55A . . 140.4(8) no
C18 P2 C57 C55A . . 24.6(9) no
O2 P2 C57 C56 . . 27.9(7) no
C24 P2 C57 C56 . . -93.4(7) no
C18 P2 C57 C56 . . 150.7(7) no
O2 P2 C57 C55 . . -151.7(7) no
C24 P2 C57 C55 . . 86.9(7) no
C18 P2 C57 C55 . . -28.9(7) no
O2 P2 C57 C56A . . 81.2(8) no
C24 P2 C57 C56A . . -40.2(8) no
C18 P2 C57 C56A . . -156.0(8) no
C67 C68 C69 C67 2_666 . 0.8(11) no
C67 C68 C69 P1 2_666 . 178.0(5) no
C68 C67 C69 C68 2_666 . -0.8(11) no
C68 C67 C69 P1 2_666 . -178.1(5) no
O1 P1 C69 C68 . . 138.3(5) no
C6 P1 C69 C68 . . -99.4(6) no
C12 P1 C69 C68 . . 17.1(6) no
O1 P1 C69 C67 . . -44.5(6) no
C6 P1 C69 C67 . . 77.8(5) no
C12 P1 C69 C67 . . -165.7(5) no
Sm O5 C72 C73 . . 5.5(13) no
Sm O5 C72 C71 . . -161.5(5) no
Sm O5 C72 C71A . . 173.2(6) no
F1 C71 C72 O5 . . 177.3(8) no
F2 C71 C72 O5 . . 55.7(10) no
F3 C71 C72 O5 . . -61.5(9) no
F1 C71 C72 C73 . . 9.0(11) no
F2 C71 C72 C73 . . -112.7(9) no
F3 C71 C72 C73 . . 130.1(9) no
F1 C71 C72 C71A . . -99.9(17) no
F2 C71 C72 C71A . . 138.4(18) no
F3 C71 C72 C71A . . 21.2(13) no
F1A C71A C72 O5 . . -58.(1) no
F3A C71A C72 O5 . . -177.9(8) no
F2A C71A C72 O5 . . 61.2(9) no
F1A C71A C72 C73 . . 110.4(10) no
F3A C71A C72 C73 . . -9.5(12) no
F2A C71A C72 C73 . . -130.3(10) no
F1A C71A C72 C71 . . -164.2(19) no
F3A C71A C72 C71 . . 75.9(15) no
F2A C71A C72 C71 . . -44.9(14) no
O5 C72 C73 C74 . . -4.7(14) no
C71 C72 C73 C74 . . 161.7(8) no
C71A C72 C73 C74 . . -170.7(8) no
Sm O6 C74 C73 . . -11.8(13) no
Sm O6 C74 C75 . . 168.2(5) no
C72 C73 C74 O6 . . 7.8(14) no
C72 C73 C74 C75 . . -172.2(8) no
O6 C74 C75 F6 . . 163.3(7) no
C73 C74 C75 F6 . . -16.7(12) no
O6 C74 C75 F5 . . 38.4(10) no
C73 C74 C75 F5 . . -141.6(8) no
O6 C74 C75 F4 . . -78.7(9) no
C73 C74 C75 F4 . . 101.3(9) no
Sm O7 C77 C78 . . 1.3(12) no
Sm O7 C77 C76 . . 174.7(11) no
Sm O7 C77 C76A . . -177.0(11) no
F8 C76 C77 O7 . . -158.3(19) no
F9 C76 C77 O7 . . 84.(2) no
F7 C76 C77 O7 . . -31.2(19) no
F8 C76 C77 C78 . . 16.(3) no
F9 C76 C77 C78 . . -102.0(16) no
F7 C76 C77 C78 . . 143.0(12) no
F8 C76 C77 C76A . . 161.(13) no
F9 C76 C77 C76A . . 43.(10) no
F7 C76 C77 C76A . . -72.(11) no
F9A C76A C77 O7 . . 56.(3) no
F7A C76A C77 O7 . . -75.6(17) no
F8A C76A C77 O7 . . 177.2(14) no
F9A C76A C77 C78 . . -123.(2) no
F7A C76A C77 C78 . . 106.(2) no
F8A C76A C77 C78 . . -1.(2) no
F9A C76A C77 C76 . . -162.(13) no
F7A C76A C77 C76 . . 67.(10) no
F8A C76A C77 C76 . . -41.(10) no
O7 C77 C78 C79 . . 0.6(12) no
C76 C77 C78 C79 . . -172.9(13) no
C76A C77 C78 C79 . . 178.7(14) no
Sm O8 C79 C78 . . -2.7(12) no
Sm O8 C79 C80 . . -178.1(11) no
Sm O8 C79 C80A . . 171.2(8) no
C77 C78 C79 O8 . . 0.1(12) no
C77 C78 C79 C80 . . 175.6(12) no
C77 C78 C79 C80A . . -173.2(10) no
O8 C79 C80 F12 . . -174.2(16) no
C78 C79 C80 F12 . . 10.(3) no
C80A C79 C80 F12 . . -124.(9) no
O8 C79 C80 F11 . . 42.8(19) no
C78 C79 C80 F11 . . -133.2(13) no
C80A C79 C80 F11 . . 93.(7) no
O8 C79 C80 F10 . . -63.9(17) no
C78 C79 C80 F10 . . 120.1(12) no
C80A C79 C80 F10 . . -14.(6) no
O8 C79 C80A F10A . . -104.2(17) no
C78 C79 C80A F10A . . 70.2(19) no
C80 C79 C80A F10A . . 122.(8) no
O8 C79 C80A F11A . . 32.2(18) no
C78 C79 C80A F11A . . -153.5(13) no
C80 C79 C80A F11A . . -102.(8) no
O8 C79 C80A F12A . . 146.1(11) no
C78 C79 C80A F12A . . -39.5(17) no
C80 C79 C80A F12A . . 12.(6) no
C82A O4 C82 C83 . . 175.(4) no
Sm O4 C82 C83 . . -34.(4) no
C82A O4 C82 C81 . . 3.7(15) no
Sm O4 C82 C81 . . 154.6(12) no
F13 C81 C82 C83 . . -13.(3) no
F15 C81 C82 C83 . . -168.2(18) no
F14 C81 C82 C83 . . 74.4(19) no
F13 C81 C82 O4 . . 160.3(17) no
F15 C81 C82 O4 . . 5.(2) no
F14 C81 C82 O4 . . -111.9(16) no
C82 O4 C82A C83A . . 151.(3) no
Sm O4 C82A C83A . . 20.(4) no
C82 O4 C82A C81A . . 4.8(14) no
Sm O4 C82A C81A . . -127.(2) no
F14A C81A C82A O4 . . -64.(2) no
F15A C81A C82A O4 . . 171.2(14) no
F13A C81A C82A O4 . . 47.(2) no
F14A C81A C82A C83A . . 141.9(17) no
F15A C81A C82A C83A . . 17.(2) no
F13A C81A C82A C83A . . -106.8(18) no
