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#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100442.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_7100442
loop_
_publ_author_name
'Peter Junk'
'Marcus Cole'
_publ_section_title
;
The synthesis of a sterically hindered samarium(II)
bis(amidinate) and conversion to its homoleptic trivalent congener
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b501447f
_journal_year                    2005
_chemical_formula_moiety         'C74 H118 I2 N4 Na1 O6 Sm1'
_chemical_formula_sum            'C148 H236 I4 N8 Na2 O12 Sm2'
_chemical_formula_weight         3173.73
_chemical_melting_point          451
_chemical_name_common            '[Na(THF)5][Sm(I)2(DippForm)2(THF)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7632(3)
_cell_length_b                   14.3697(2)
_cell_length_c                   41.5794(5)
_cell_measurement_temperature    123(2)
_cell_volume                     15982.8(3)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.319
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.366770(15) 0.96582(3) 0.142540(11) 0.017 Uani 1 1 d . . .
Sm2 Sm 0.867430(15) 1.01604(3) 0.141610(11) 0.016 Uani 1 1 d . . .
I1 I 0.27391(2) 0.85163(4) 0.118690(15) 0.026 Uani 1 1 d . . .
I2 I 0.45688(2) 1.07444(4) 0.172630(16) 0.027 Uani 1 1 d . . .
I3 I 0.772920(19) 1.13643(4) 0.126410(15) 0.023 Uani 1 1 d . . .
I4 I 0.96108(2) 0.90540(4) 0.164280(17) 0.031 Uani 1 1 d . . .
Na1 Na 0.40189(12) 0.9179(2) 0.37644(9) 0.027 Uani 1 1 d . . .
Na2 Na 0.90728(14) 1.0719(3) 0.38111(11) 0.044 Uani 1 1 d . . .
O1 O 0.3298(2) 0.9504(4) 0.19639(15) 0.029 Uani 1 1 d . . .
O2 O 0.3267(2) 1.0000(4) 0.37852(17) 0.038 Uani 1 1 d . . .
O3 O 0.3747(2) 0.8183(4) 0.41586(18) 0.043 Uani 1 1 d . . .
O4 O 0.4455(2) 1.0045(4) 0.41557(17) 0.037 Uani 1 1 d . . .
O5 O 0.4496(2) 0.9946(4) 0.33816(16) 0.037 Uani 1 1 d . . .
O6 O 0.3867(2) 0.8031(4) 0.33743(17) 0.036 Uani 1 1 d . . .
O7 O 0.8356(2) 1.0064(4) 0.19736(14) 0.028 Uani 1 1 d . . .
O8 O 0.8321(3) 0.9946(5) 0.3779(2) 0.054 Uani 1 1 d . . .
O9 O 0.8868(3) 1.1831(5) 0.3438(2) 0.060 Uani 1 1 d . . .
O10 O 0.8871(3) 1.1709(6) 0.4221(2) 0.078 Uani 1 1 d . . .
O11 O 0.9551(3) 0.9796(4) 0.41608(19) 0.055 Uani 1 1 d . . .
O12 O 0.9542(3) 1.0102(6) 0.3381(2) 0.072 Uani 1 1 d . . .
N1 N 0.3138(2) 1.1095(4) 0.14576(17) 0.017 Uani 1 1 d . . .
N2 N 0.3599(2) 1.0899(4) 0.10187(16) 0.017 Uani 1 1 d . . .
N3 N 0.4107(2) 0.8197(4) 0.16160(17) 0.017 Uani 1 1 d . . .
N4 N 0.4159(2) 0.8594(5) 0.10806(18) 0.022 Uani 1 1 d . . .
N5 N 0.8151(2) 0.8699(4) 0.13939(17) 0.018 Uani 1 1 d . . .
N6 N 0.8570(2) 0.9118(4) 0.09469(16) 0.016 Uani 1 1 d . . .
N7 N 0.9105(2) 1.1565(4) 0.16583(17) 0.017 Uani 1 1 d . . .
N8 N 0.9143(2) 1.1333(4) 0.11065(17) 0.018 Uani 1 1 d . . .
C1 C 0.2770(3) 1.1550(5) 0.1626(2) 0.024 Uani 1 1 d . . .
C2 C 0.2896(3) 1.1994(6) 0.1911(2) 0.025 Uani 1 1 d . . .
C3 C 0.2530(3) 1.2392(6) 0.2109(3) 0.040 Uani 1 1 d . . .
H3 H 0.2624 1.2689 0.2306 0.048 Uiso 1 1 calc R . .
C4 C 0.2033(4) 1.2338(7) 0.2009(3) 0.051 Uani 1 1 d . . .
H4 H 0.1781 1.2595 0.2138 0.061 Uiso 1 1 calc R . .
C5 C 0.1897(3) 1.1881(6) 0.1702(3) 0.049 Uani 1 1 d . . .
H5 H 0.1557 1.1857 0.1631 0.058 Uiso 1 1 calc R . .
C6 C 0.2261(3) 1.1485(6) 0.1515(2) 0.025 Uani 1 1 d . . .
C7 C 0.3434(3) 1.2157(7) 0.2009(2) 0.040 Uani 1 1 d . . .
H7 H 0.3628 1.1633 0.1916 0.048 Uiso 1 1 calc R . .
C8 C 0.3542(4) 1.2131(7) 0.2379(3) 0.058 Uani 1 1 d . . .
H8A H 0.3390 1.2676 0.2480 0.087 Uiso 1 1 calc R . .
H8B H 0.3904 1.2139 0.2423 0.087 Uiso 1 1 calc R . .
H8C H 0.3399 1.1562 0.2469 0.087 Uiso 1 1 calc R . .
C9 C 0.3625(4) 1.3024(8) 0.1861(3) 0.065 Uani 1 1 d . . .
H9A H 0.3536 1.3028 0.1630 0.097 Uiso 1 1 calc R . .
H9B H 0.3990 1.3049 0.1890 0.097 Uiso 1 1 calc R . .
H9C H 0.3477 1.3566 0.1964 0.097 Uiso 1 1 calc R . .
C10 C 0.2087(3) 1.1020(6) 0.1213(2) 0.029 Uani 1 1 d . . .
H10 H 0.2376 1.0661 0.1129 0.035 Uiso 1 1 calc R . .
C11 C 0.1658(3) 1.0345(7) 0.1248(3) 0.055 Uani 1 1 d . . .
H11A H 0.1733 0.9921 0.1428 0.082 Uiso 1 1 calc R . .
H11B H 0.1611 0.9986 0.1049 0.082 Uiso 1 1 calc R . .
H11C H 0.1352 1.0692 0.1290 0.082 Uiso 1 1 calc R . .
C12 C 0.1927(4) 1.1736(7) 0.0953(3) 0.043 Uani 1 1 d . . .
H12A H 0.1629 1.2068 0.1020 0.065 Uiso 1 1 calc R . .
H12B H 0.1853 1.1413 0.0749 0.065 Uiso 1 1 calc R . .
H12C H 0.2199 1.2182 0.0923 0.065 Uiso 1 1 calc R . .
C13 C 0.3765(3) 1.1290(5) 0.0727(2) 0.021 Uani 1 1 d . . .
C14 C 0.3646(3) 1.0814(6) 0.0430(2) 0.028 Uani 1 1 d . . .
C15 C 0.3812(3) 1.1164(6) 0.0141(2) 0.036 Uani 1 1 d . . .
H15 H 0.3739 1.0845 -0.0055 0.043 Uiso 1 1 calc R . .
C16 C 0.4094(3) 1.2010(7) 0.0143(3) 0.046 Uani 1 1 d . . .
H16 H 0.4208 1.2260 -0.0053 0.055 Uiso 1 1 calc R . .
C17 C 0.4199(3) 1.2465(6) 0.0430(3) 0.036 Uani 1 1 d . . .
H17 H 0.4380 1.3033 0.0426 0.043 Uiso 1 1 calc R . .
C18 C 0.4048(3) 1.2114(6) 0.0732(2) 0.030 Uani 1 1 d . . .
C19 C 0.3310(3) 0.9991(6) 0.0422(2) 0.031 Uani 1 1 d . . .
H19 H 0.3396 0.9619 0.0619 0.037 Uiso 1 1 calc R . .
C20 C 0.3374(4) 0.9352(6) 0.0140(2) 0.038 Uani 1 1 d . . .
H20A H 0.3291 0.9687 -0.0060 0.057 Uiso 1 1 calc R . .
H20B H 0.3152 0.8814 0.0159 0.057 Uiso 1 1 calc R . .
H20C H 0.3722 0.9139 0.0136 0.057 Uiso 1 1 calc R . .
C21 C 0.2757(3) 1.0294(7) 0.0452(2) 0.039 Uani 1 1 d . . .
H21A H 0.2721 1.0650 0.0651 0.058 Uiso 1 1 calc R . .
H21B H 0.2543 0.9742 0.0456 0.058 Uiso 1 1 calc R . .
H21C H 0.2658 1.0683 0.0267 0.058 Uiso 1 1 calc R . .
C22 C 0.4187(3) 1.2639(5) 0.1040(2) 0.030 Uani 1 1 d . . .
H22 H 0.4068 1.2264 0.1225 0.036 Uiso 1 1 calc R . .
C23 C 0.4757(3) 1.2756(6) 0.1084(3) 0.043 Uani 1 1 d . . .
H23A H 0.4913 1.2144 0.1114 0.064 Uiso 1 1 calc R . .
H23B H 0.4832 1.3143 0.1274 0.064 Uiso 1 1 calc R . .
H23C H 0.4889 1.3056 0.0893 0.064 Uiso 1 1 calc R . .
C24 C 0.3928(4) 1.3604(6) 0.1052(3) 0.049 Uani 1 1 d . . .
H24A H 0.4036 1.3930 0.1249 0.073 Uiso 1 1 calc R . .
H24B H 0.3565 1.3521 0.1049 0.073 Uiso 1 1 calc R . .
H24C H 0.4021 1.3972 0.0864 0.073 Uiso 1 1 calc R . .
C25 C 0.3269(3) 1.1388(5) 0.1182(2) 0.017 Uani 1 1 d . . .
H25 H 0.3132 1.1947 0.1095 0.021 Uiso 1 1 calc R . .
C26 C 0.4271(3) 0.7651(5) 0.1882(2) 0.020 Uani 1 1 d . . .
C27 C 0.3919(3) 0.7071(5) 0.2034(2) 0.020 Uani 1 1 d . . .
C28 C 0.4066(3) 0.6560(6) 0.2301(2) 0.030 Uani 1 1 d . . .
H28 H 0.3836 0.6159 0.2401 0.036 Uiso 1 1 calc R . .
C29 C 0.4550(3) 0.6637(6) 0.2422(2) 0.028 Uani 1 1 d . . .
H29 H 0.4650 0.6304 0.2610 0.033 Uiso 1 1 calc R . .
C30 C 0.4885(3) 0.7183(5) 0.2273(2) 0.024 Uani 1 1 d . . .
H30 H 0.5218 0.7209 0.2357 0.029 Uiso 1 1 calc R . .
C31 C 0.4759(3) 0.7698(5) 0.2005(2) 0.020 Uani 1 1 d . . .
C32 C 0.3385(3) 0.6974(6) 0.1892(2) 0.028 Uani 1 1 d . . .
H32 H 0.3296 0.7578 0.1785 0.034 Uiso 1 1 calc R . .
C33 C 0.2981(3) 0.6768(7) 0.2131(2) 0.042 Uani 1 1 d . . .
H33A H 0.3017 0.6126 0.2207 0.063 Uiso 1 1 calc R . .
H33B H 0.2652 0.6849 0.2026 0.063 Uiso 1 1 calc R . .
H33C H 0.3016 0.7196 0.2313 0.063 Uiso 1 1 calc R . .
C34 C 0.3386(4) 0.6218(7) 0.1624(3) 0.052 Uani 1 1 d . . .
H34A H 0.3463 0.5611 0.1720 0.078 Uiso 1 1 calc R . .
H34B H 0.3638 0.6373 0.1467 0.078 Uiso 1 1 calc R . .
H34C H 0.3055 0.6193 0.1515 0.078 Uiso 1 1 calc R . .
C35 C 0.5165(3) 0.8286(6) 0.1843(2) 0.025 Uani 1 1 d . . .
H35 H 0.4998 0.8722 0.1686 0.030 Uiso 1 1 calc R . .
C36 C 0.5470(3) 0.8852(6) 0.2086(3) 0.041 Uani 1 1 d . . .
H36A H 0.5682 0.8434 0.2217 0.061 Uiso 1 1 calc R . .
H36B H 0.5245 0.9195 0.2224 0.061 Uiso 1 1 calc R . .
H36C H 0.5682 0.9292 0.1972 0.061 Uiso 1 1 calc R . .
C37 C 0.5512(3) 0.7675(6) 0.1666(2) 0.035 Uani 1 1 d . . .
H37A H 0.5737 0.8060 0.1540 0.052 Uiso 1 1 calc R . .
H37B H 0.5319 0.7264 0.1521 0.052 Uiso 1 1 calc R . .
H37C H 0.5710 0.7299 0.1820 0.052 Uiso 1 1 calc R . .
C38 C 0.4303(3) 0.8345(5) 0.0767(2) 0.016 Uani 1 1 d . . .
C39 C 0.4652(3) 0.8918(6) 0.0612(2) 0.022 Uani 1 1 d . . .
C40 C 0.4789(3) 0.8681(6) 0.0303(2) 0.028 Uani 1 1 d . . .
H40 H 0.5025 0.9062 0.0199 0.033 Uiso 1 1 calc R . .
C41 C 0.4596(3) 0.7909(6) 0.0139(2) 0.028 Uani 1 1 d . . .
H41 H 0.4690 0.7769 -0.0074 0.034 Uiso 1 1 calc R . .
C42 C 0.4258(3) 0.7349(6) 0.0300(2) 0.027 Uani 1 1 d . . .
H42 H 0.4131 0.6806 0.0195 0.033 Uiso 1 1 calc R . .
C43 C 0.4101(3) 0.7552(6) 0.0602(2) 0.023 Uani 1 1 d . . .
C44 C 0.4897(3) 0.9744(6) 0.0790(2) 0.023 Uani 1 1 d . . .
H44 H 0.4641 1.0019 0.0932 0.027 Uiso 1 1 calc R . .
C45 C 0.5062(3) 1.0510(6) 0.0560(2) 0.031 Uani 1 1 d . . .
H45A H 0.5141 1.1076 0.0683 0.047 Uiso 1 1 calc R . .
H45B H 0.4792 1.0640 0.0402 0.047 Uiso 1 1 calc R . .
H45C H 0.5360 1.0304 0.0449 0.047 Uiso 1 1 calc R . .
C46 C 0.5329(3) 0.9399(7) 0.1004(2) 0.036 Uani 1 1 d . . .
H46A H 0.5599 0.9176 0.0870 0.054 Uiso 1 1 calc R . .
H46B H 0.5214 0.8890 0.1140 0.054 Uiso 1 1 calc R . .
H46C H 0.5453 0.9910 0.1141 0.054 Uiso 1 1 calc R . .
C47 C 0.3701(3) 0.6923(5) 0.0748(2) 0.023 Uani 1 1 d . . .
H47 H 0.3606 0.7203 0.0958 0.028 Uiso 1 1 calc R . .
C48 C 0.3227(3) 0.6831(6) 0.0537(2) 0.036 Uani 1 1 d . . .
H48A H 0.3106 0.7452 0.0477 0.055 Uiso 1 1 calc R . .
H48B H 0.2971 0.6505 0.0657 0.055 Uiso 1 1 calc R . .
H48C H 0.3301 0.6478 0.0343 0.055 Uiso 1 1 calc R . .
C49 C 0.3912(3) 0.5969(6) 0.0817(2) 0.038 Uani 1 1 d . . .
H49A H 0.4057 0.5719 0.0621 0.057 Uiso 1 1 calc R . .
H49B H 0.3645 0.5556 0.0886 0.057 Uiso 1 1 calc R . .
H49C H 0.4172 0.6012 0.0987 0.057 Uiso 1 1 calc R . .
C50 C 0.4276(3) 0.8012(6) 0.1324(2) 0.020 Uani 1 1 d . . .
H50 H 0.4475 0.7477 0.1289 0.025 Uiso 1 1 calc R . .
C51 C 0.3569(3) 0.9452(7) 0.2283(2) 0.038 Uani 1 1 d . . .
H51A H 0.3789 1.0001 0.2314 0.045 Uiso 1 1 calc R . .
H51B H 0.3779 0.8885 0.2295 0.045 Uiso 1 1 calc R . .
C52 C 0.3173(4) 0.9427(8) 0.2547(3) 0.049 Uani 1 1 d . . .
H52A H 0.3265 0.9840 0.2730 0.058 Uiso 1 1 calc R . .
H52B H 0.3119 0.8787 0.2628 0.058 Uiso 1 1 calc R . .
C53 C 0.2707(3) 0.9795(7) 0.2354(2) 0.039 Uani 1 1 d . . .
H53A H 0.2396 0.9558 0.2448 0.046 Uiso 1 1 calc R . .
H53B H 0.2699 1.0484 0.2357 0.046 Uiso 1 1 calc R . .
C54 C 0.2756(3) 0.9441(6) 0.2015(2) 0.029 Uani 1 1 d . . .
H54A H 0.2637 0.8791 0.1994 0.034 Uiso 1 1 calc R . .
H54B H 0.2565 0.9836 0.1859 0.034 Uiso 1 1 calc R . .
C55 C 0.3215(4) 1.0642(6) 0.4043(3) 0.054 Uani 1 1 d . . .
H55A H 0.3326 1.1271 0.3979 0.064 Uiso 1 1 calc R . .
H55B H 0.3417 1.0442 0.4234 0.064 Uiso 1 1 calc R . .
C56 C 0.2644(4) 1.0648(6) 0.4119(3) 0.051 Uani 1 1 d . . .
H56A H 0.2560 1.0151 0.4272 0.061 Uiso 1 1 calc R . .
H56B H 0.2538 1.1257 0.4205 0.061 Uiso 1 1 calc R . .
C57 C 0.2405(4) 1.0462(7) 0.3780(3) 0.042 Uani 1 1 d . . .
H57A H 0.2074 1.0163 0.3795 0.050 Uiso 1 1 calc R . .
H57B H 0.2368 1.1047 0.3655 0.050 Uiso 1 1 calc R . .
C58 C 0.2774(4) 0.9818(7) 0.3628(3) 0.046 Uani 1 1 d . . .
H58A H 0.2675 0.9161 0.3661 0.056 Uiso 1 1 calc R . .
H58B H 0.2786 0.9937 0.3394 0.056 Uiso 1 1 calc R . .
C59 C 0.3951(4) 0.7300(7) 0.4200(3) 0.064 Uani 1 1 d . . .
H59A H 0.4261 0.7334 0.4336 0.076 Uiso 1 1 calc R . .
H59B H 0.4035 0.7033 0.3989 0.076 Uiso 1 1 calc R . .
C60 C 0.3561(4) 0.6681(6) 0.4363(3) 0.045 Uani 1 1 d . . .
H60A H 0.3364 0.6319 0.4201 0.055 Uiso 1 1 calc R . .
H60B H 0.3725 0.6246 0.4518 0.055 Uiso 1 1 calc R . .
C61 C 0.3235(4) 0.7374(6) 0.4534(3) 0.041 Uani 1 1 d . . .
H61A H 0.2880 0.7174 0.4527 0.049 Uiso 1 1 calc R . .
H61B H 0.3348 0.7456 0.4761 0.049 Uiso 1 1 calc R . .
C62 C 0.3303(4) 0.8239(7) 0.4346(3) 0.059 Uani 1 1 d . . .
H62A H 0.3008 0.8339 0.4201 0.071 Uiso 1 1 calc R . .
H62B H 0.3331 0.8776 0.4495 0.071 Uiso 1 1 calc R . .
C63 C 0.4560(5) 0.9876(7) 0.4489(3) 0.069 Uani 1 1 d . . .
H63A H 0.4891 0.9574 0.4516 0.083 Uiso 1 1 calc R . .
H63B H 0.4306 0.9447 0.4573 0.083 Uiso 1 1 calc R . .
C64 C 0.4558(5) 1.0725(8) 0.4669(3) 0.075 Uani 1 1 d . . .
H64A H 0.4885 1.0826 0.4782 0.090 Uiso 1 1 calc R . .
H64B H 0.4292 1.0718 0.4829 0.090 Uiso 1 1 calc R . .
C65 C 0.4458(4) 1.1477(8) 0.4417(3) 0.055 Uani 1 1 d . . .
H65A H 0.4111 1.1707 0.4427 0.066 Uiso 1 1 calc R . .
H65B H 0.4690 1.2007 0.4450 0.066 Uiso 1 1 calc R . .
C66 C 0.4544(4) 1.1015(6) 0.4096(3) 0.043 Uani 1 1 d . . .
H66A H 0.4309 1.1258 0.3928 0.051 Uiso 1 1 calc R . .
H66B H 0.4891 1.1118 0.4028 0.051 Uiso 1 1 calc R . .
C67 C 0.5031(4) 1.0037(7) 0.3333(3) 0.044 Uani 1 1 d . . .
H67A H 0.5226 0.9820 0.3525 0.053 Uiso 1 1 calc R . .
H67B H 0.5120 1.0692 0.3289 0.053 Uiso 1 1 calc R . .
C68 C 0.5127(4) 0.9438(7) 0.3050(3) 0.051 Uani 1 1 d . . .
H68A H 0.5169 0.8778 0.3114 0.061 Uiso 1 1 calc R . .
H68B H 0.5430 0.9644 0.2939 0.061 Uiso 1 1 calc R . .
C69 C 0.4635(4) 0.9581(7) 0.2827(3) 0.052 Uani 1 1 d . . .
H69A H 0.4693 1.0033 0.2653 0.062 Uiso 1 1 calc R . .
H69B H 0.4519 0.8985 0.2732 0.062 Uiso 1 1 calc R . .
C70 C 0.4261(4) 0.9956(7) 0.3064(3) 0.044 Uani 1 1 d . . .
H70A H 0.4162 1.0599 0.3004 0.052 Uiso 1 1 calc R . .
H70B H 0.3957 0.9563 0.3060 0.052 Uiso 1 1 calc R . .
C71 C 0.4213(3) 0.7384(6) 0.3254(2) 0.032 Uani 1 1 d . . .
H71A H 0.4497 0.7293 0.3409 0.038 Uiso 1 1 calc R . .
H71B H 0.4344 0.7600 0.3047 0.038 Uiso 1 1 calc R . .
C72 C 0.3917(3) 0.6488(6) 0.3209(2) 0.035 Uani 1 1 d . . .
H72A H 0.3911 0.6124 0.3411 0.042 Uiso 1 1 calc R . .
H72B H 0.4056 0.6096 0.3038 0.042 Uiso 1 1 calc R . .
C73 C 0.3393(3) 0.6852(6) 0.3112(2) 0.036 Uani 1 1 d . . .
H73A H 0.3365 0.6978 0.2878 0.043 Uiso 1 1 calc R . .
H73B H 0.3131 0.6402 0.3170 0.043 Uiso 1 1 calc R . .
C74 C 0.3353(3) 0.7735(6) 0.3303(2) 0.037 Uani 1 1 d . . .
H74A H 0.3170 0.8216 0.3176 0.045 Uiso 1 1 calc R . .
H74B H 0.3174 0.7622 0.3504 0.045 Uiso 1 1 calc R . .
C75 C 0.7802(3) 0.8120(5) 0.1546(2) 0.018 Uani 1 1 d . . .
C76 C 0.7973(3) 0.7493(6) 0.1784(2) 0.028 Uani 1 1 d . . .
C77 C 0.7617(4) 0.6950(6) 0.1940(2) 0.040 Uani 1 1 d . . .
H77 H 0.7728 0.6535 0.2106 0.048 Uiso 1 1 calc R . .
C78 C 0.7113(3) 0.6999(6) 0.1862(3) 0.041 Uani 1 1 d . . .
H78 H 0.6882 0.6617 0.1970 0.050 Uiso 1 1 calc R . .
C79 C 0.6949(3) 0.7599(6) 0.1627(2) 0.037 Uani 1 1 d . . .
H79 H 0.6603 0.7624 0.1570 0.045 Uiso 1 1 calc R . .
C80 C 0.7284(3) 0.8186(6) 0.1468(2) 0.030 Uani 1 1 d . . .
C81 C 0.8538(3) 0.7389(6) 0.1853(2) 0.035 Uani 1 1 d . . .
H81 H 0.8697 0.7985 0.1787 0.042 Uiso 1 1 calc R . .
C82 C 0.8696(4) 0.7220(8) 0.2204(3) 0.061 Uani 1 1 d . . .
H82A H 0.8609 0.7764 0.2334 0.091 Uiso 1 1 calc R . .
H82B H 0.9058 0.7118 0.2221 0.091 Uiso 1 1 calc R . .
H82C H 0.8522 0.6670 0.2285 0.091 Uiso 1 1 calc R . .
C83 C 0.8737(3) 0.6609(7) 0.1626(3) 0.049 Uani 1 1 d . . .
H83A H 0.8589 0.6010 0.1684 0.073 Uiso 1 1 calc R . .
H83B H 0.9101 0.6570 0.1651 0.073 Uiso 1 1 calc R . .
H83C H 0.8644 0.6759 0.1403 0.073 Uiso 1 1 calc R . .
C84 C 0.7075(3) 0.8863(6) 0.1218(3) 0.033 Uani 1 1 d . . .
H84 H 0.7351 0.9285 0.1152 0.039 Uiso 1 1 calc R . .
C85 C 0.6669(3) 0.9457(6) 0.1373(3) 0.050 Uani 1 1 d . . .
H85A H 0.6377 0.9068 0.1413 0.075 Uiso 1 1 calc R . .
H85B H 0.6572 0.9966 0.1227 0.075 Uiso 1 1 calc R . .
H85C H 0.6801 0.9714 0.1577 0.075 Uiso 1 1 calc R . .
C86 C 0.6854(3) 0.8382(6) 0.0913(2) 0.039 Uani 1 1 d . . .
H86A H 0.7116 0.8020 0.0811 0.058 Uiso 1 1 calc R . .
H86B H 0.6725 0.8855 0.0762 0.058 Uiso 1 1 calc R . .
H86C H 0.6582 0.7967 0.0973 0.058 Uiso 1 1 calc R . .
C87 C 0.8711(3) 0.8899(6) 0.0628(2) 0.023 Uani 1 1 d . . .
C88 C 0.8547(3) 0.9509(6) 0.0371(2) 0.023 Uani 1 1 d . . .
C89 C 0.8691(3) 0.9290(6) 0.0065(2) 0.030 Uani 1 1 d . . .
H89 H 0.8589 0.9691 -0.0107 0.037 Uiso 1 1 calc R . .
C90 C 0.8977(3) 0.8513(6) -0.0007(2) 0.036 Uani 1 1 d . . .
H90 H 0.9064 0.8389 -0.0223 0.043 Uiso 1 1 calc R . .
C91 C 0.9136(3) 0.7915(6) 0.0243(2) 0.032 Uani 1 1 d . . .
H91 H 0.9332 0.7383 0.0196 0.038 Uiso 1 1 calc R . .
C92 C 0.9010(3) 0.8095(6) 0.0558(2) 0.024 Uani 1 1 d . . .
C93 C 0.8199(3) 1.0309(6) 0.0448(2) 0.025 Uani 1 1 d . . .
H93 H 0.8310 1.0582 0.0660 0.030 Uiso 1 1 calc R . .
C94 C 0.8197(4) 1.1089(6) 0.0192(2) 0.038 Uani 1 1 d . . .
H94A H 0.8530 1.1367 0.0185 0.057 Uiso 1 1 calc R . .
H94B H 0.7954 1.1567 0.0248 0.057 Uiso 1 1 calc R . .
H94C H 0.8104 1.0826 -0.0019 0.057 Uiso 1 1 calc R . .
C95 C 0.7658(3) 0.9918(6) 0.0480(2) 0.031 Uani 1 1 d . . .
H95A H 0.7555 0.9599 0.0280 0.046 Uiso 1 1 calc R . .
H95B H 0.7427 1.0432 0.0520 0.046 Uiso 1 1 calc R . .
H95C H 0.7652 0.9477 0.0660 0.046 Uiso 1 1 calc R . .
C96 C 0.9188(3) 0.7428(5) 0.0815(2) 0.027 Uani 1 1 d . . .
H96 H 0.9078 0.7666 0.1027 0.033 Uiso 1 1 calc R . .
C97 C 0.9750(3) 0.7358(6) 0.0827(3) 0.045 Uani 1 1 d . . .
H97A H 0.9867 0.7185 0.0614 0.067 Uiso 1 1 calc R . .
H97B H 0.9855 0.6884 0.0985 0.067 Uiso 1 1 calc R . .
H97C H 0.9894 0.7961 0.0890 0.067 Uiso 1 1 calc R . .
C98 C 0.8975(4) 0.6481(6) 0.0765(3) 0.046 Uani 1 1 d . . .
H98A H 0.8610 0.6511 0.0771 0.069 Uiso 1 1 calc R . .
H98B H 0.9103 0.6066 0.0936 0.069 Uiso 1 1 calc R . .
H98C H 0.9073 0.6242 0.0556 0.069 Uiso 1 1 calc R . .
C99 C 0.8265(3) 0.8547(5) 0.1094(2) 0.017 Uani 1 1 d . . .
H99 H 0.8127 0.8026 0.0982 0.021 Uiso 1 1 calc R . .
C100 C 0.9280(3) 1.2058(5) 0.1932(2) 0.019 Uani 1 1 d . . .
C101 C 0.8934(3) 1.2545(5) 0.2119(2) 0.021 Uani 1 1 d . . .
C102 C 0.9107(3) 1.3026(6) 0.2392(2) 0.030 Uani 1 1 d . . .
H102 H 0.8875 1.3355 0.2518 0.036 Uiso 1 1 calc R . .
C103 C 0.9605(3) 1.3035(6) 0.2482(2) 0.031 Uani 1 1 d . . .
H103 H 0.9714 1.3361 0.2670 0.038 Uiso 1 1 calc R . .
C104 C 0.9942(3) 1.2571(6) 0.2299(2) 0.024 Uani 1 1 d . . .
H104 H 1.0288 1.2602 0.2356 0.029 Uiso 1 1 calc R . .
C105 C 0.9785(3) 1.2052(5) 0.2029(2) 0.022 Uani 1 1 d . . .
C106 C 0.8389(3) 1.2616(6) 0.2003(2) 0.025 Uani 1 1 d . . .
H106 H 0.8322 1.2075 0.1857 0.030 Uiso 1 1 calc R . .
C107 C 0.8019(3) 1.2548(6) 0.2275(2) 0.032 Uani 1 1 d . . .
H10A H 0.8069 1.3075 0.2422 0.048 Uiso 1 1 calc R . .
H10B H 0.8074 1.1965 0.2393 0.048 Uiso 1 1 calc R . .
H10C H 0.7677 1.2562 0.2185 0.048 Uiso 1 1 calc R . .
C108 C 0.8292(4) 1.3469(7) 0.1811(2) 0.045 Uani 1 1 d . . .
H10D H 0.8359 1.4018 0.1946 0.068 Uiso 1 1 calc R . .
H10E H 0.7943 1.3476 0.1734 0.068 Uiso 1 1 calc R . .
H10F H 0.8512 1.3477 0.1627 0.068 Uiso 1 1 calc R . .
C109 C 1.0190(3) 1.1542(6) 0.1832(2) 0.022 Uani 1 1 d . . .
H109 H 1.0013 1.1138 0.1668 0.027 Uiso 1 1 calc R . .
C110 C 1.0526(3) 1.0931(6) 0.2036(2) 0.036 Uani 1 1 d . . .
H11D H 1.0753 1.0587 0.1899 0.054 Uiso 1 1 calc R . .
H11E H 1.0323 1.0490 0.2156 0.054 Uiso 1 1 calc R . .
H11F H 1.0722 1.1317 0.2188 0.054 Uiso 1 1 calc R . .
C111 C 1.0496(3) 1.2264(6) 0.1650(2) 0.031 Uani 1 1 d . . .
H11G H 1.0702 1.2624 0.1804 0.046 Uiso 1 1 calc R . .
H11H H 1.0269 1.2684 0.1531 0.046 Uiso 1 1 calc R . .
H11I H 1.0712 1.1945 0.1499 0.046 Uiso 1 1 calc R . .
C112 C 0.9256(3) 1.1719(6) 0.0800(2) 0.020 Uani 1 1 d . . .
C113 C 0.9589(3) 1.1223(5) 0.0606(2) 0.018 Uani 1 1 d . . .
C114 C 0.9690(3) 1.1573(6) 0.0308(2) 0.028 Uani 1 1 d . . .
H114 H 0.9908 1.1235 0.0174 0.033 Uiso 1 1 calc R . .
C115 C 0.9492(3) 1.2377(6) 0.0199(2) 0.033 Uani 1 1 d . . .
H115 H 0.9564 1.2600 -0.0010 0.039 Uiso 1 1 calc R . .
C116 C 0.9180(3) 1.2876(6) 0.0396(2) 0.025 Uani 1 1 d . . .
H116 H 0.9052 1.3457 0.0323 0.030 Uiso 1 1 calc R . .
C117 C 0.9052(3) 1.2559(5) 0.0695(2) 0.018 Uani 1 1 d . . .
C118 C 0.9859(3) 1.0364(5) 0.0727(2) 0.023 Uani 1 1 d . . .
H118 H 0.9618 1.0003 0.0857 0.028 Uiso 1 1 calc R . .
C119 C 1.0029(3) 0.9729(6) 0.0459(2) 0.031 Uani 1 1 d . . .
H11J H 0.9746 0.9594 0.0312 0.046 Uiso 1 1 calc R . .
H11K H 1.0157 0.9146 0.0553 0.046 Uiso 1 1 calc R . .
H11L H 1.0294 1.0036 0.0342 0.046 Uiso 1 1 calc R . .
C120 C 1.0305(3) 1.0645(6) 0.0955(2) 0.036 Uani 1 1 d . . .
H12D H 1.0458 1.0084 0.1049 0.055 Uiso 1 1 calc R . .
H12E H 1.0184 1.1043 0.1127 0.055 Uiso 1 1 calc R . .
H12F H 1.0554 1.0984 0.0833 0.055 Uiso 1 1 calc R . .
C121 C 0.8690(3) 1.3132(5) 0.0894(2) 0.019 Uani 1 1 d . . .
H121 H 0.8604 1.2749 0.1086 0.023 Uiso 1 1 calc R . .
C122 C 0.8210(3) 1.3362(6) 0.0716(2) 0.035 Uani 1 1 d . . .
H12G H 0.8277 1.3795 0.0540 0.053 Uiso 1 1 calc R . .
H12H H 0.7977 1.3650 0.0863 0.053 Uiso 1 1 calc R . .
H12I H 0.8061 1.2790 0.0627 0.053 Uiso 1 1 calc R . .
C123 C 0.8940(3) 1.4017(6) 0.1019(2) 0.038 Uani 1 1 d . . .
H12J H 0.9238 1.3856 0.1151 0.057 Uiso 1 1 calc R . .
H12K H 0.8706 1.4365 0.1150 0.057 Uiso 1 1 calc R . .
H12L H 0.9039 1.4401 0.0837 0.057 Uiso 1 1 calc R . .
C124 C 0.9257(3) 1.1832(5) 0.1370(2) 0.018 Uani 1 1 d . . .
H124 H 0.9449 1.2385 0.1352 0.021 Uiso 1 1 calc R . .
C125 C 0.8650(4) 0.9977(7) 0.2268(2) 0.043 Uani 1 1 d . . .
H12M H 0.8838 1.0557 0.2315 0.051 Uiso 1 1 calc R . .
H12N H 0.8889 0.9454 0.2254 0.051 Uiso 1 1 calc R . .
C126 C 0.8274(4) 0.9794(7) 0.2520(3) 0.053 Uani 1 1 d . . .
H12O H 0.8207 1.0369 0.2643 0.064 Uiso 1 1 calc R . .
H12P H 0.8398 0.9309 0.2672 0.064 Uiso 1 1 calc R . .
C127 C 0.7806(4) 0.9468(7) 0.2342(2) 0.048 Uani 1 1 d . . .
H12Q H 0.7817 0.8792 0.2297 0.058 Uiso 1 1 calc R . .
H12R H 0.7502 0.9614 0.2462 0.058 Uiso 1 1 calc R . .
C128 C 0.7833(3) 1.0025(6) 0.2043(2) 0.032 Uani 1 1 d . . .
H12S H 0.7640 0.9724 0.1865 0.039 Uiso 1 1 calc R . .
H12T H 0.7698 1.0658 0.2076 0.039 Uiso 1 1 calc R . .
C129 C 0.8205(5) 0.9337(10) 0.3565(4) 0.128 Uani 1 1 d . . .
H12U H 0.8355 0.8727 0.3621 0.154 Uiso 1 1 calc R . .
H12V H 0.8322 0.9531 0.3352 0.154 Uiso 1 1 calc R . .
C130 C 0.7616(5) 0.9280(9) 0.3564(4) 0.122 Uani 1 1 d . . .
H13A H 0.7469 0.9710 0.3400 0.147 Uiso 1 1 calc R . .
H13B H 0.7504 0.8640 0.3511 0.147 Uiso 1 1 calc R . .
C131 C 0.7475(5) 0.9511(9) 0.3848(4) 0.084 Uani 1 1 d . . .
H13C H 0.7454 0.8963 0.3992 0.101 Uiso 1 1 calc R . .
H13D H 0.7150 0.9840 0.3840 0.101 Uiso 1 1 calc R . .
C132 C 0.7868(5) 1.0104(11) 0.3943(3) 0.092 Uani 1 1 d . . .
H13E H 0.7935 1.0028 0.4177 0.111 Uiso 1 1 calc R . .
H13F H 0.7761 1.0756 0.3905 0.111 Uiso 1 1 calc R . .
C133 C 0.8401(4) 1.2072(8) 0.3276(4) 0.084 Uani 1 1 d . . .
H13G H 0.8357 1.1703 0.3076 0.101 Uiso 1 1 calc R . .
H13H H 0.8119 1.1934 0.3416 0.101 Uiso 1 1 calc R . .
C134 C 0.8412(3) 1.3051(7) 0.3200(3) 0.042 Uani 1 1 d . . .
H13I H 0.8172 1.3395 0.3333 0.051 Uiso 1 1 calc R . .
H13J H 0.8322 1.3155 0.2970 0.051 Uiso 1 1 calc R . .
C135 C 0.8950(3) 1.3381(6) 0.3276(3) 0.040 Uani 1 1 d . . .
H13K H 0.9084 1.3742 0.3095 0.048 Uiso 1 1 calc R . .
H13L H 0.8968 1.3766 0.3474 0.048 Uiso 1 1 calc R . .
C136 C 0.9231(4) 1.2459(7) 0.3324(3) 0.062 Uani 1 1 d . . .
H13M H 0.9366 1.2238 0.3119 0.075 Uiso 1 1 calc R . .
H13N H 0.9511 1.2530 0.3484 0.075 Uiso 1 1 calc R . .
C137 C 0.8666(5) 1.1433(9) 0.4504(3) 0.083 Uani 1 1 d . . .
H13O H 0.8921 1.1419 0.4681 0.100 Uiso 1 1 calc R . .
H13P H 0.8512 1.0809 0.4482 0.100 Uiso 1 1 calc R . .
C138 C 0.8254(5) 1.2202(8) 0.4567(3) 0.080 Uani 1 1 d . . .
H13Q H 0.7938 1.2077 0.4445 0.096 Uiso 1 1 calc R . .
H13R H 0.8187 1.2268 0.4799 0.096 Uiso 1 1 calc R . .
C139 C 0.8524(5) 1.3031(10) 0.4439(3) 0.085 Uani 1 1 d . . .
H13S H 0.8286 1.3530 0.4375 0.102 Uiso 1 1 calc R . .
H13T H 0.8766 1.3280 0.4602 0.102 Uiso 1 1 calc R . .
C140 C 0.8782(6) 1.2677(9) 0.4158(4) 0.095 Uani 1 1 d . . .
H14A H 0.8572 1.2757 0.3960 0.114 Uiso 1 1 calc R . .
H14B H 0.9102 1.3011 0.4131 0.114 Uiso 1 1 calc R . .
C141 C 0.9741(4) 0.9977(8) 0.4468(3) 0.056 Uani 1 1 d . . .
H14C H 0.9649 1.0610 0.4540 0.067 Uiso 1 1 calc R . .
H14D H 1.0109 0.9913 0.4480 0.067 Uiso 1 1 calc R . .
C142 C 0.9488(5) 0.9224(9) 0.4671(3) 0.077 Uani 1 1 d . . .
H14E H 0.9210 0.9489 0.4793 0.092 Uiso 1 1 calc R . .
H14F H 0.9731 0.8931 0.4824 0.092 Uiso 1 1 calc R . .
C143 C 0.9286(6) 0.8490(9) 0.4408(4) 0.104 Uani 1 1 d . . .
H14G H 0.9403 0.7853 0.4460 0.124 Uiso 1 1 calc R . .
H14H H 0.8916 0.8492 0.4392 0.124 Uiso 1 1 calc R . .
C144 C 0.9491(5) 0.8812(7) 0.4125(3) 0.071 Uani 1 1 d . . .
H14I H 0.9266 0.8670 0.3938 0.085 Uiso 1 1 calc R . .
H14J H 0.9818 0.8512 0.4091 0.085 Uiso 1 1 calc R . .
C145 C 0.9353(5) 0.9978(9) 0.3037(3) 0.079 Uani 1 1 d . . .
H14K H 0.9230 0.9337 0.2999 0.095 Uiso 1 1 calc R . .
H14L H 0.9081 1.0423 0.2983 0.095 Uiso 1 1 calc R . .
C146 C 0.9787(6) 1.0164(10) 0.2851(4) 0.120 Uani 1 1 d . . .
H14M H 0.9783 0.9758 0.2658 0.144 Uiso 1 1 calc R . .
H14N H 0.9780 1.0819 0.2777 0.144 Uiso 1 1 calc R . .
C147 C 1.0228(6) 1.0002(17) 0.3037(4) 0.197 Uani 1 1 d . . .
H14O H 1.0386 0.9410 0.2973 0.236 Uiso 1 1 calc R . .
H14P H 1.0470 1.0515 0.3009 0.236 Uiso 1 1 calc R . .
C148 C 1.0082(5) 0.9961(11) 0.3338(5) 0.147 Uani 1 1 d . . .
H14Q H 1.0268 1.0439 0.3465 0.176 Uiso 1 1 calc R . .
H14R H 1.0177 0.9346 0.3428 0.176 Uiso 1 1 calc R . .
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 N2 2.460(6) . ?
Sm1 O1 2.486(6) . ?
Sm1 N4 2.497(7) . ?
Sm1 N1 2.511(6) . ?
Sm1 N3 2.522(6) . ?
Sm1 C25 2.877(7) . ?
Sm1 C50 2.909(8) . ?
Sm1 I2 3.1031(7) . ?
Sm1 I1 3.1143(7) . ?
Sm2 N6 2.469(6) . ?
Sm2 N8 2.485(7) . ?
Sm2 O7 2.498(6) . ?
Sm2 N7 2.519(6) . ?
Sm2 N5 2.525(6) . ?
Sm2 C124 2.874(8) . ?
Sm2 C99 2.878(8) . ?
Sm2 I4 3.0904(7) . ?
Sm2 I3 3.1129(6) . ?
Na1 O3 2.311(7) . ?
Na1 O4 2.331(7) . ?
Na1 O2 2.337(7) . ?
Na1 O6 2.340(7) . ?
Na1 O5 2.346(7) . ?
Na2 O9 2.283(8) . ?
Na2 O10 2.297(10) . ?
Na2 O8 2.299(8) . ?
Na2 O11 2.322(8) . ?
Na2 O12 2.387(9) . ?
O1 C54 1.475(9) . ?
O1 C51 1.494(10) . ?
O2 C55 1.424(12) . ?
O2 C58 1.478(11) . ?
O3 C59 1.390(11) . ?
O3 C62 1.445(12) . ?
O4 C63 1.427(12) . ?
O4 C66 1.437(11) . ?
O5 C70 1.445(11) . ?
O5 C67 1.457(11) . ?
O6 C71 1.414(10) . ?
O6 C74 1.463(10) . ?
O7 C125 1.438(10) . ?
O7 C128 1.439(10) . ?
O8 C129 1.278(15) . ?
O8 C132 1.428(14) . ?
O9 C136 1.416(12) . ?
O9 C133 1.443(12) . ?
O10 C137 1.373(15) . ?
O10 C140 1.434(14) . ?
O11 C141 1.386(12) . ?
O11 C144 1.431(12) . ?
O12 C148 1.478(16) . ?
O12 C145 1.513(14) . ?
N1 C25 1.280(10) . ?
N1 C1 1.389(10) . ?
N2 C25 1.331(10) . ?
N2 C13 1.422(10) . ?
N3 C50 1.334(10) . ?
N3 C26 1.414(10) . ?
N4 C50 1.344(10) . ?
N4 C38 1.417(10) . ?
N5 C99 1.313(10) . ?
N5 C75 1.414(10) . ?
N6 C99 1.321(10) . ?
N6 C87 1.425(10) . ?
N7 C124 1.334(10) . ?
N7 C100 1.407(10) . ?
N8 C124 1.337(10) . ?
N8 C112 1.431(10) . ?
C1 C2 1.378(12) . ?
C1 C6 1.428(11) . ?
C2 C3 1.420(12) . ?
C2 C7 1.503(11) . ?
C3 C4 1.383(13) . ?
C4 C5 1.470(14) . ?
C5 C6 1.387(13) . ?
C6 C10 1.484(12) . ?
C7 C9 1.489(14) . ?
C7 C8 1.558(14) . ?
C10 C11 1.513(12) . ?
C10 C12 1.544(13) . ?
C13 C18 1.405(12) . ?
C13 C14 1.440(12) . ?
C14 C15 1.385(13) . ?
C14 C19 1.486(12) . ?
C15 C16 1.432(13) . ?
C16 C17 1.382(13) . ?
C17 C18 1.422(13) . ?
C18 C22 1.525(12) . ?
C19 C20 1.506(12) . ?
C19 C21 1.550(12) . ?
C22 C23 1.541(11) . ?
C22 C24 1.551(11) . ?
C26 C31 1.392(11) . ?
C26 C27 1.420(11) . ?
C27 C28 1.380(11) . ?
C27 C32 1.537(11) . ?
C28 C29 1.379(11) . ?
C29 C30 1.355(12) . ?
C30 C31 1.368(11) . ?
C31 C35 1.548(12) . ?
C32 C33 1.519(12) . ?
C32 C34 1.556(13) . ?
C35 C37 1.490(12) . ?
C35 C36 1.515(11) . ?
C38 C39 1.416(11) . ?
C38 C43 1.428(11) . ?
C39 C40 1.388(12) . ?
C39 C44 1.534(11) . ?
C40 C41 1.393(12) . ?
C41 C42 1.396(12) . ?
C42 C43 1.367(12) . ?
C43 C47 1.540(11) . ?
C44 C46 1.523(11) . ?
C44 C45 1.531(11) . ?
C47 C49 1.506(11) . ?
C47 C48 1.525(11) . ?
C51 C52 1.551(14) . ?
C52 C53 1.555(13) . ?
C53 C54 1.510(12) . ?
C55 C56 1.570(13) . ?
C56 C57 1.551(14) . ?
C57 C58 1.504(14) . ?
C59 C60 1.543(14) . ?
C60 C61 1.517(13) . ?
C61 C62 1.482(13) . ?
C63 C64 1.431(15) . ?
C64 C65 1.524(16) . ?
C65 C66 1.511(14) . ?
C67 C68 1.486(14) . ?
C68 C69 1.601(14) . ?
C69 C70 1.524(15) . ?
C71 C72 1.522(12) . ?
C72 C73 1.539(12) . ?
C73 C74 1.501(12) . ?
C75 C76 1.404(11) . ?
C75 C80 1.417(11) . ?
C76 C77 1.406(12) . ?
C76 C81 1.535(12) . ?
C77 C78 1.382(12) . ?
C78 C79 1.363(13) . ?
C79 C80 1.410(12) . ?
C80 C84 1.520(12) . ?
C81 C82 1.528(13) . ?
C81 C83 1.568(14) . ?
C84 C85 1.538(12) . ?
C84 C86 1.544(13) . ?
C87 C88 1.440(11) . ?
C87 C92 1.441(11) . ?
C88 C89 1.377(12) . ?
C88 C93 1.521(12) . ?
C89 C90 1.392(12) . ?
C90 C91 1.405(13) . ?
C91 C92 1.388(12) . ?
C92 C96 1.502(11) . ?
C93 C94 1.545(12) . ?
C93 C95 1.562(11) . ?
C96 C98 1.486(11) . ?
C96 C97 1.508(11) . ?
C100 C105 1.398(11) . ?
C100 C101 1.414(11) . ?
C101 C102 1.395(11) . ?
C101 C106 1.525(10) . ?
C102 C103 1.373(11) . ?
C103 C104 1.373(12) . ?
C104 C105 1.401(11) . ?
C105 C109 1.563(12) . ?
C106 C108 1.480(12) . ?
C106 C107 1.530(12) . ?
C109 C110 1.504(11) . ?
C109 C111 1.534(12) . ?
C112 C117 1.389(11) . ?
C112 C113 1.413(11) . ?
C113 C114 1.372(12) . ?
C113 C118 1.508(11) . ?
C114 C115 1.345(12) . ?
C115 C116 1.387(12) . ?
C116 C117 1.378(11) . ?
C117 C121 1.532(11) . ?
C118 C119 1.519(12) . ?
C118 C120 1.557(11) . ?
C121 C122 1.502(11) . ?
C121 C123 1.521(11) . ?
C125 C126 1.500(14) . ?
C126 C127 1.509(14) . ?
C127 C128 1.482(12) . ?
C129 C130 1.577(17) . ?
C130 C131 1.30(2) . ?
C131 C132 1.402(15) . ?
C133 C134 1.442(14) . ?
C134 C135 1.539(12) . ?
C135 C136 1.534(13) . ?
C137 C138 1.588(16) . ?
C138 C139 1.500(17) . ?
C139 C140 1.465(17) . ?
C141 C142 1.542(15) . ?
C142 C143 1.603(18) . ?
C143 C144 1.394(17) . ?
C145 C146 1.441(18) . ?
C146 C147 1.41(2) . ?
C147 C148 1.33(2) . ?
