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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062942.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_4062942
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049778+
_journal_year                    2004
_chemical_formula_sum            'C57 H102 B20 Cl Li N2 O4 Si2 Sm2'
_chemical_formula_weight         1494.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.00(3)
_cell_angle_beta                 99.43(3)
_cell_angle_gamma                103.29(3)
_cell_formula_units_Z            2
_cell_length_a                   10.662(2)
_cell_length_b                   15.748(3)
_cell_length_c                   24.832(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3829.1(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.297
_cod_database_code               4062942
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm -0.65861(4) 0.73324(3) 0.148534(16) 0.06498(17) Uani 1 1 d . . .
Sm1' Sm -0.72224(4) 0.72423(3) 0.327739(16) 0.05917(16) Uani 1 1 d . . .
Si1 Si -0.4366(3) 0.66190(18) 0.06984(9) 0.0702(6) Uani 1 1 d . . .
Si1' Si -0.5039(2) 0.77787(18) 0.46178(9) 0.0664(6) Uani 1 1 d . . .
Cl1 Cl -0.8125(3) 0.7375(2) 0.22422(10) 0.0964(8) Uani 1 1 d . . .
N1 N -0.8258(9) 0.8279(7) 0.1172(3) 0.093(3) Uani 1 1 d . . .
N1' N -0.9806(7) 0.6405(5) 0.3046(3) 0.079(2) Uani 1 1 d . . .
B13 B -0.2110(11) 0.8958(7) 0.2239(4) 0.074(3) Uani 1 1 d . . .
H13 H -0.1061 0.9324 0.2435 0.088 Uiso 1 1 calc R . .
B9 B -0.2503(10) 0.7794(7) 0.1893(4) 0.067(2) Uani 1 1 d . . .
H9 H -0.1702 0.7464 0.1864 0.081 Uiso 1 1 calc R . .
B8 B -0.3019(9) 0.8209(6) 0.2597(4) 0.058(2) Uani 1 1 d . . .
B12 B -0.3324(10) 0.9346(6) 0.2568(4) 0.063(2) Uani 1 1 d . . .
H12 H -0.3004 0.9956 0.2941 0.076 Uiso 1 1 calc R . .
B11 B -0.3219(12) 0.9462(7) 0.1884(4) 0.079(3) Uani 1 1 d . . .
H11 H -0.2923 1.0129 0.1804 0.095 Uiso 1 1 calc R . .
B10 B -0.2708(10) 0.8529(7) 0.1498(4) 0.067(2) Uani 1 1 d . . .
H10 H -0.2109 0.8640 0.1187 0.081 Uiso 1 1 calc R . .
C4 C -0.3911(8) 0.7540(6) 0.1409(3) 0.0603(19) Uani 1 1 d . . .
B3 B -0.4074(10) 0.7097(7) 0.1937(4) 0.061(2) Uani 1 1 d . . .
H3 H -0.4181 0.6365 0.1869 0.073 Uiso 1 1 calc R . .
C2 C -0.4672(7) 0.7508(5) 0.2437(3) 0.0511(16) Uani 1 1 d . . .
B7 B -0.4733(9) 0.8497(7) 0.2586(3) 0.062(2) Uani 1 1 d . . .
H7 H -0.5214 0.8674 0.2941 0.075 Uiso 1 1 calc R . .
B6 B -0.4775(10) 0.9067(7) 0.2045(4) 0.070(2) Uani 1 1 d . . .
H6 H -0.5422 0.9521 0.2068 0.084 Uiso 1 1 calc R . .
B5 B -0.4461(10) 0.8472(6) 0.1415(4) 0.065(2) Uani 1 1 d . . .
H5 H -0.5032 0.8507 0.1013 0.078 Uiso 1 1 calc R . .
C11 C -0.6214(9) 0.6198(7) 0.0575(3) 0.073(2) Uani 1 1 d . . .
C12 C -0.7025(10) 0.6698(7) 0.0349(3) 0.083(3) Uani 1 1 d . . .
H12A H -0.6788 0.7071 0.0098 0.099 Uiso 1 1 calc R . .
C13 C -0.8301(11) 0.6445(9) 0.0460(4) 0.099(4) Uani 1 1 d . . .
C14 C -0.9389(13) 0.5190(10) 0.0889(5) 0.110(4) Uani 1 1 d . . .
H14A H -1.0208 0.5308 0.0869 0.132 Uiso 1 1 calc R . .
C15 C -0.9143(17) 0.4503(11) 0.1090(6) 0.131(5) Uani 1 1 d . . .
H15A H -0.9821 0.4131 0.1191 0.157 Uiso 1 1 calc R . .
C16 C -0.7893(15) 0.4333(9) 0.1150(5) 0.113(4) Uani 1 1 d . . .
H16A H -0.7752 0.3865 0.1298 0.136 Uiso 1 1 calc R . .
C17 C -0.6911(12) 0.4841(7) 0.0995(4) 0.090(3) Uani 1 1 d . . .
H17A H -0.6104 0.4704 0.1028 0.108 Uiso 1 1 calc R . .
C18 C -0.7046(10) 0.5563(7) 0.0787(4) 0.083(3) Uani 1 1 d . . .
C19 C -0.8359(10) 0.5730(8) 0.0710(4) 0.085(3) Uani 1 1 d . . .
C20 C -0.3940(11) 0.7109(8) 0.0116(4) 0.097(3) Uani 1 1 d . . .
H20A H -0.4386 0.7567 0.0090 0.145 Uiso 1 1 calc R . .
H20B H -0.4214 0.6634 -0.0240 0.145 Uiso 1 1 calc R . .
H20C H -0.3000 0.7378 0.0198 0.145 Uiso 1 1 calc R . .
C21 C -0.3502(11) 0.5728(7) 0.0740(4) 0.092(3) Uani 1 1 d . . .
H21A H -0.3721 0.5470 0.1037 0.139 Uiso 1 1 calc R . .
H21B H -0.2562 0.5997 0.0822 0.139 Uiso 1 1 calc R . .
H21C H -0.3777 0.5257 0.0382 0.139 Uiso 1 1 calc R . .
C23 C -0.9566(10) 0.7562(8) 0.0850(5) 0.101(3) Uani 1 1 d . . .
H23A H -1.0215 0.7861 0.0730 0.121 Uiso 1 1 calc R . .
H23B H -0.9897 0.7229 0.1103 0.121 Uiso 1 1 calc R . .
C22 C -0.9385(13) 0.6876(10) 0.0313(5) 0.119(4) Uani 1 1 d . . .
H22A H -1.0212 0.6400 0.0138 0.143 Uiso 1 1 calc R . .
H22B H -0.9178 0.7196 0.0037 0.143 Uiso 1 1 calc R . .
C24 C -0.7667(15) 0.8844(10) 0.0818(6) 0.131(5) Uani 1 1 d . . .
H24A H -0.8256 0.9182 0.0707 0.197 Uiso 1 1 calc R . .
H24B H -0.7537 0.8450 0.0483 0.197 Uiso 1 1 calc R . .
H24C H -0.6830 0.9259 0.1038 0.197 Uiso 1 1 calc R . .
C25 C -0.8564(13) 0.8911(9) 0.1640(5) 0.122(5) Uani 1 1 d . . .
H25A H -0.9157 0.9213 0.1485 0.182 Uiso 1 1 calc R . .
H25B H -0.7760 0.9355 0.1870 0.182 Uiso 1 1 calc R . .
H25C H -0.8975 0.8575 0.1871 0.182 Uiso 1 1 calc R . .
B13' B -0.4418(11) 0.5386(7) 0.3398(5) 0.073(3) Uani 1 1 d . . .
H13' H -0.3722 0.4969 0.3410 0.088 Uiso 1 1 calc R . .
B9' B -0.3810(9) 0.6524(7) 0.3785(4) 0.065(2) Uani 1 1 d . . .
H9' H -0.2782 0.6786 0.4040 0.078 Uiso 1 1 calc R . .
B8' B -0.4248(10) 0.6150(7) 0.2969(4) 0.064(2) Uani 1 1 d . . .
B12' B -0.5698(11) 0.5075(7) 0.2769(5) 0.074(3) Uani 1 1 d . . .
H12' H -0.5806 0.4462 0.2419 0.089 Uiso 1 1 calc R . .
B11' B -0.6146(11) 0.4970(7) 0.3402(5) 0.078(3) Uani 1 1 d . . .
H11' H -0.6607 0.4303 0.3454 0.093 Uiso 1 1 calc R . .
B10' B -0.5010(11) 0.5840(7) 0.4005(5) 0.075(3) Uani 1 1 d . . .
H10' H -0.4796 0.5693 0.4417 0.090 Uiso 1 1 calc R . .
C4' C -0.5137(8) 0.6871(6) 0.3948(3) 0.0603(19) Uani 1 1 d . . .
B3' B -0.4481(9) 0.7303(6) 0.3471(3) 0.055(2) Uani 1 1 d . . .
H3' H -0.3876 0.8018 0.3602 0.066 Uiso 1 1 calc R . .
C2' C -0.5111(7) 0.6949(5) 0.2823(3) 0.0518(16) Uani 1 1 d . . .
B7' B -0.6065(10) 0.6018(7) 0.2543(4) 0.067(2) Uani 1 1 d . . .
H7' H -0.6444 0.5900 0.2084 0.080 Uiso 1 1 calc R . .
B6' B -0.7039(10) 0.5425(7) 0.2955(4) 0.069(2) Uani 1 1 d . . .
H6' H -0.8054 0.5014 0.2728 0.082 Uiso 1 1 calc R . .
B5' B -0.6518(12) 0.6009(7) 0.3690(4) 0.075(3) Uani 1 1 d . . .
H5' H -0.7299 0.6020 0.3929 0.090 Uiso 1 1 calc R . .
C11' C -0.6350(9) 0.8281(6) 0.4381(3) 0.065(2) Uani 1 1 d . . .
C12' C -0.7743(10) 0.7834(7) 0.4297(4) 0.075(2) Uani 1 1 d . . .
H12B H -0.8073 0.7422 0.4513 0.090 Uiso 1 1 calc R . .
C13' C -0.8578(9) 0.8143(7) 0.3946(4) 0.074(2) Uani 1 1 d . . .
C14' C -0.7962(12) 0.9429(7) 0.3464(4) 0.087(3) Uani 1 1 d . . .
H14B H -0.8819 0.9348 0.3264 0.105 Uiso 1 1 calc R . .
C15' C -0.6989(14) 1.0079(8) 0.3424(4) 0.097(3) Uani 1 1 d . . .
H15B H -0.7173 1.0467 0.3212 0.116 Uiso 1 1 calc R . .
C16' C -0.5673(12) 1.0193(7) 0.3700(5) 0.090(3) Uani 1 1 d . . .
H16B H -0.5007 1.0663 0.3667 0.108 Uiso 1 1 calc R . .
C17' C -0.5334(10) 0.9649(6) 0.4010(4) 0.077(2) Uani 1 1 d . . .
H17B H -0.4451 0.9728 0.4175 0.092 Uiso 1 1 calc R . .
C18' C -0.6367(9) 0.8950(6) 0.4079(3) 0.071(2) Uani 1 1 d . . .
C19' C -0.7743(9) 0.8848(6) 0.3801(3) 0.070(2) Uani 1 1 d . . .
C20' C -0.5495(12) 0.7272(8) 0.5199(4) 0.102(4) Uani 1 1 d . . .
H20D H -0.6360 0.6843 0.5060 0.154 Uiso 1 1 calc R . .
H20E H -0.5499 0.7749 0.5523 0.154 Uiso 1 1 calc R . .
H20F H -0.4859 0.6966 0.5310 0.154 Uiso 1 1 calc R . .
C21' C -0.3341(9) 0.8595(7) 0.4902(4) 0.082(3) Uani 1 1 d . . .
H21D H -0.3081 0.8851 0.4610 0.123 Uiso 1 1 calc R . .
H21E H -0.2725 0.8279 0.5019 0.123 Uiso 1 1 calc R . .
H21F H -0.3347 0.9075 0.5224 0.123 Uiso 1 1 calc R . .
C22' C -1.0037(10) 0.7765(7) 0.3752(5) 0.093(3) Uani 1 1 d . . .
H22C H -1.0441 0.8262 0.3791 0.111 Uiso 1 1 calc R . .
H22D H -1.0355 0.7403 0.3993 0.111 Uiso 1 1 calc R . .
C23' C -1.0454(10) 0.7178(8) 0.3139(5) 0.100(3) Uani 1 1 d . . .
H23C H -1.0210 0.7553 0.2893 0.120 Uiso 1 1 calc R . .
H23D H -1.1410 0.6925 0.3033 0.120 Uiso 1 1 calc R . .
C24' C -1.0430(11) 0.5828(8) 0.2453(5) 0.106(4) Uani 1 1 d . . .
H24D H -1.1356 0.5566 0.2419 0.159 Uiso 1 1 calc R . .
H24E H -1.0013 0.5350 0.2359 0.159 Uiso 1 1 calc R . .
H24F H -1.0324 0.6195 0.2197 0.159 Uiso 1 1 calc R . .
C25' C -1.0155(11) 0.5816(8) 0.3412(5) 0.101(3) Uani 1 1 d . . .
H25D H -1.1094 0.5536 0.3310 0.152 Uiso 1 1 calc R . .
H25E H -0.9894 0.6178 0.3805 0.152 Uiso 1 1 calc R . .
H25F H -0.9702 0.5351 0.3359 0.152 Uiso 1 1 calc R . .
O1 O -1.2309(9) 0.2592(6) 0.3257(4) 0.121(3) Uani 1 1 d . . .
O3 O -1.0845(7) 0.1447(4) 0.3889(3) 0.0867(18) Uani 1 1 d . . .
C31 C -1.3226(19) 0.1921(13) 0.2751(8) 0.174(8) Uani 1 1 d . . .
H31A H -1.3178 0.1312 0.2748 0.209 Uiso 1 1 calc R . .
H31B H -1.2995 0.2039 0.2409 0.209 Uiso 1 1 calc R . .
C32 C -1.457(2) 0.1988(14) 0.2765(9) 0.187(9) Uani 1 1 d . . .
H32A H -1.5031 0.1981 0.2393 0.224 Uiso 1 1 calc R . .
H32B H -1.5063 0.1477 0.2869 0.224 Uiso 1 1 calc R . .
C33 C -1.4453(19) 0.2814(14) 0.3174(9) 0.185(9) Uani 1 1 d . . .
H33A H -1.4910 0.2704 0.3468 0.222 Uiso 1 1 calc R . .
H33B H -1.4820 0.3216 0.2996 0.222 Uiso 1 1 calc R . .
C34 C -1.2955(16) 0.3230(9) 0.3425(8) 0.161(7) Uani 1 1 d . . .
H34A H -1.2636 0.3755 0.3294 0.193 Uiso 1 1 calc R . .
H34B H -1.2780 0.3433 0.3838 0.193 Uiso 1 1 calc R . .
O2 O -0.9503(11) 0.3431(7) 0.4199(4) 0.149(4) Uani 1 1 d D . .
C41 C -0.855(3) 0.340(3) 0.4669(13) 0.157(12) Uiso 0.50 1 d PD A 1
H41A H -0.7743 0.3331 0.4557 0.188 Uiso 0.50 1 calc PR A 1
H41B H -0.8905 0.2903 0.4817 0.188 Uiso 0.50 1 calc PR A 1
C41' C -0.952(5) 0.362(3) 0.4791(11) 0.199(17) Uiso 0.50 1 d PD A 2
H41C H -0.9571 0.3072 0.4910 0.239 Uiso 0.50 1 calc PR A 2
H41D H -1.0278 0.3833 0.4859 0.239 Uiso 0.50 1 calc PR A 2
C42 C -0.8302(18) 0.4317(15) 0.5109(9) 0.191(9) Uani 1 1 d . . .
H42A H -0.9096 0.4410 0.5226 0.229 Uiso 1 1 calc R A 1
H42B H -0.7601 0.4420 0.5441 0.229 Uiso 1 1 calc R A 1
C43 C -0.793(3) 0.4801(19) 0.4760(9) 0.257(16) Uani 1 1 d . A .
H43A H -0.7026 0.4822 0.4729 0.308 Uiso 1 1 calc R . .
H43B H -0.7988 0.5420 0.4892 0.308 Uiso 1 1 calc R . .
C44 C -0.888(3) 0.4295(13) 0.4206(10) 0.265(15) Uani 1 1 d D A .
H44A H -0.9541 0.4618 0.4141 0.318 Uiso 1 1 calc R . .
H44B H -0.8420 0.4269 0.3901 0.318 Uiso 1 1 calc R . .
C51 C -1.1748(16) 0.1315(10) 0.4255(6) 0.124(5) Uani 1 1 d . . .
H51A H -1.2638 0.0974 0.4035 0.149 Uiso 1 1 calc R . .
H51B H -1.1769 0.1892 0.4498 0.149 Uiso 1 1 calc R . .
C52 C -1.115(2) 0.0782(12) 0.4593(7) 0.161(7) Uani 1 1 d . . .
H52A H -1.0456 0.1187 0.4915 0.193 Uiso 1 1 calc R . .
H52B H -1.1823 0.0426 0.4735 0.193 Uiso 1 1 calc R . .
C53 C -1.0664(19) 0.0235(10) 0.4237(6) 0.144(6) Uani 1 1 d . . .
H53A H -1.1350 -0.0322 0.4020 0.173 Uiso 1 1 calc R . .
H53B H -0.9951 0.0075 0.4450 0.173 Uiso 1 1 calc R . .
C54 C -1.0169(12) 0.0731(8) 0.3854(5) 0.103(3) Uani 1 1 d . . .
H54A H -1.0385 0.0331 0.3467 0.124 Uiso 1 1 calc R . .
H54B H -0.9216 0.0993 0.3978 0.124 Uiso 1 1 calc R . .
O4 O -0.9808(10) 0.2259(7) 0.2909(4) 0.131(3) Uani 1 1 d D . .
C61 C -0.867(3) 0.191(3) 0.2919(18) 0.184(15) Uiso 0.50 1 d PD A 1
C62 C -0.810(4) 0.208(3) 0.2409(18) 0.190(16) Uiso 0.50 1 d PD A 1
C61' C -0.964(3) 0.1417(16) 0.2591(13) 0.142(10) Uiso 0.50 1 d PD A 2
C62' C -0.882(4) 0.1683(18) 0.2180(14) 0.138(11) Uiso 0.50 1 d PD A 2
C63 C -0.888(2) 0.2652(14) 0.2187(10) 0.201(8) Uiso 1 1 d D . .
H63A H -0.8280 0.3211 0.2176 0.241 Uiso 0.50 1 calc PR A 1
H63B H -0.9400 0.2325 0.1804 0.241 Uiso 0.50 1 calc PR A 1
H63C H -0.8000 0.3081 0.2331 0.241 Uiso 0.50 1 calc PR A 2
H63D H -0.9238 0.2673 0.1807 0.241 Uiso 0.50 1 calc PR A 2
C64 C -0.974(3) 0.2862(15) 0.2568(10) 0.231(12) Uani 1 1 d D A .
H64A H -0.9394 0.3489 0.2808 0.278 Uiso 1 1 calc R . .
H64B H -1.0622 0.2786 0.2347 0.278 Uiso 1 1 calc R . .
Li1 Li -1.069(2) 0.2424(13) 0.3536(8) 0.097(5) Uani 1 1 d . A .
C71 C -0.623(3) 0.808(2) -0.1017(10) 0.247(12) Uiso 1 1 d D . .
C72 C -0.740(3) 0.7374(18) -0.1087(9) 0.233(10) Uiso 1 1 d D . .
H72A H -0.8186 0.7433 -0.0984 0.279 Uiso 1 1 calc R . .
C73 C -0.711(3) 0.6556(17) -0.1352(9) 0.233(11) Uiso 1 1 d D . .
H73A H -0.7815 0.6044 -0.1413 0.279 Uiso 1 1 calc R . .
C75 C -0.495(3) 0.7113(16) -0.1435(10) 0.215(9) Uiso 1 1 d D . .
H75A H -0.4171 0.7050 -0.1540 0.258 Uiso 1 1 calc R . .
C77 C -0.597(4) 0.907(2) -0.0751(15) 0.38(2) Uiso 1 1 d D . .
H77A H -0.6739 0.9187 -0.0629 0.576 Uiso 1 1 calc R . .
H77B H -0.5775 0.9390 -0.1025 0.576 Uiso 1 1 calc R . .
H77C H -0.5230 0.9276 -0.0428 0.576 Uiso 1 1 calc R . .
C74 C -0.602(3) 0.6315(19) -0.1547(11) 0.250(12) Uiso 1 1 d D . .
H74A H -0.6009 0.5725 -0.1722 0.300 Uiso 1 1 calc R . .
C76 C -0.502(3) 0.8000(17) -0.1169(10) 0.234(11) Uiso 1 1 d D . .
H76A H -0.4307 0.8511 -0.1098 0.281 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 B5 2.606(10) . ?
Sm1 C11 2.669(8) . ?
Sm1 C12 2.677(8) . ?
Sm1 Cl1 2.688(3) . ?
Sm1 N1 2.709(8) . ?
Sm1 C13 2.711(9) . ?
Sm1 C2 2.770(7) . ?
Sm1 C18 2.787(9) . ?
Sm1 C19 2.813(9) . ?
Sm1 B6 2.825(10) . ?
Sm1 C4 2.839(8) . ?
Sm1 B3 2.870(10) . ?
Sm1' B5' 2.601(11) . ?
Sm1' N1' 2.665(8) . ?
Sm1' Cl1 2.668(3) . ?
Sm1' C12' 2.673(8) . ?
Sm1' C11' 2.711(8) . ?
Sm1' C13' 2.729(7) . ?
Sm1' C2' 2.759(7) . ?
Sm1' C19' 2.772(8) . ?
Sm1' C18' 2.777(8) . ?
Sm1' C4' 2.813(8) . ?
Sm1' B6' 2.840(10) . ?
Sm1' B3' 2.858(9) . ?
Si1 C21 1.861(11) . ?
Si1 C20 1.868(10) . ?
Si1 C11 1.875(10) . ?
Si1 C4 1.899(8) . ?
Si1' C11' 1.840(9) . ?
Si1' C21' 1.871(10) . ?
Si1' C4' 1.884(8) . ?
Si1' C20' 1.889(10) . ?
N1 C25 1.471(12) . ?
N1 C24 1.502(16) . ?
N1 C23 1.527(14) . ?
N1' C25' 1.478(13) . ?
N1' C24' 1.480(12) . ?
N1' C23' 1.522(12) . ?
B13 B9 1.743(14) . ?
B13 B10 1.750(14) . ?
B13 B12 1.785(14) . ?
B13 B11 1.797(16) . ?
B13 B8 1.840(14) . ?
B9 C4 1.661(12) . ?
B9 B10 1.716(14) . ?
B9 B3 1.816(14) . ?
B9 B8 1.928(12) . ?
B8 C2 1.774(12) . ?
B8 B12 1.908(13) . ?
B8 B7 1.979(12) . ?
B8 B3 2.029(13) . ?
B12 B6 1.741(13) . ?
B12 B11 1.771(14) . ?
B12 B7 1.782(14) . ?
B11 B6 1.778(16) . ?
B11 B5 1.792(14) . ?
B11 B10 1.798(15) . ?
B10 C4 1.715(13) . ?
B10 B5 1.825(15) . ?
C4 B3 1.643(12) . ?
C4 B5 1.699(12) . ?
B3 C2 1.558(10) . ?
C2 C2' 1.509(10) . ?
C2 B7 1.531(12) . ?
B7 B6 1.789(14) . ?
B6 B5 1.745(14) . ?
C11 C12 1.431(14) . ?
C11 C18 1.437(14) . ?
C12 C13 1.420(15) . ?
C13 C19 1.405(16) . ?
C13 C22 1.507(17) . ?
C14 C15 1.355(19) . ?
C14 C19 1.429(16) . ?
C15 C16 1.41(2) . ?
C16 C17 1.334(15) . ?
C17 C18 1.384(15) . ?
C18 C19 1.473(14) . ?
C23 C22 1.570(15) . ?
B13' B9' 1.726(15) . ?
B13' B12' 1.779(15) . ?
B13' B10' 1.783(15) . ?
B13' B8' 1.787(14) . ?
B13' B11' 1.810(15) . ?
B9' C4' 1.703(12) . ?
B9' B10' 1.725(14) . ?
B9' B3' 1.819(12) . ?
B9' B8' 1.912(13) . ?
B8' C2' 1.790(12) . ?
B8' B12' 1.908(15) . ?
B8' B7' 1.988(14) . ?
B8' B3' 2.031(13) . ?
B12' B6' 1.737(14) . ?
B12' B11' 1.750(16) . ?
B12' B7' 1.810(14) . ?
B11' B6' 1.734(16) . ?
B11' B5' 1.779(15) . ?
B11' B10' 1.799(17) . ?
B10' C4' 1.698(13) . ?
B10' B5' 1.777(15) . ?
C4' B5' 1.664(14) . ?
C4' B3' 1.672(11) . ?
B3' C2' 1.546(11) . ?
C2' B7' 1.502(12) . ?
B7' B6' 1.833(14) . ?
B6' B5' 1.762(15) . ?
C11' C18' 1.435(12) . ?
C11' C12' 1.446(13) . ?
C12' C13' 1.392(13) . ?
C13' C19' 1.414(14) . ?
C13' C22' 1.482(14) . ?
C14' C15' 1.315(15) . ?
C14' C19' 1.413(14) . ?
C15' C16' 1.407(15) . ?
C16' C17' 1.352(14) . ?
C17' C18' 1.432(13) . ?
C18' C19' 1.470(12) . ?
C22' C23' 1.509(14) . ?
O1 C34 1.367(14) . ?
O1 C31 1.460(17) . ?
O1 Li1 1.86(2) . ?
O3 C51 1.441(13) . ?
O3 C54 1.465(11) . ?
O3 Li1 1.937(19) . ?
C31 C32 1.46(3) . ?
C32 C33 1.41(2) . ?
C33 C34 1.54(2) . ?
O2 C44 1.363(14) . ?
O2 C41' 1.431(19) . ?
O2 C41 1.434(18) . ?
O2 Li1 1.99(2) . ?
C41 C42 1.52(4) . ?
C41' C42 1.45(5) . ?
C42 C43 1.34(2) . ?
C43 C44 1.48(3) . ?
C51 C52 1.491(18) . ?
C52 C53 1.337(16) . ?
C53 C54 1.457(16) . ?
O4 C64 1.416(14) . ?
O4 C61' 1.435(18) . ?
O4 C61 1.444(19) . ?
O4 Li1 1.94(2) . ?
C61 C62 1.544(19) . ?
C62 C63 1.493(19) . ?
C61' C62' 1.519(19) . ?
C62' C63 1.536(18) . ?
C63 C64 1.460(16) . ?
C71 C72 1.421(11) . ?
C71 C76 1.425(11) . ?
C71 C77 1.480(18) . ?
C72 C73 1.426(11) . ?
C73 C74 1.422(11) . ?
C75 C76 1.418(11) . ?
C75 C74 1.422(11) . ?
