#------------------------------------------------------------------------------
#$Date: 2017-09-25 01:57:27 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100242.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_4100242
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C94 H14 S4 Sc3'
_chemical_formula_weight         1406.17
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0603(9)
_cell_length_b                   14.4019(11)
_cell_length_c                   15.5750(12)
_cell_measurement_temperature    90
_cell_volume                     2408.4(3)
_diffrn_ambient_temperature      90
_exptl_crystal_density_diffrn    1.939
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4100242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8255(4) 0.2500 0.1918(3) 0.0229(9) Uani 1 2 d SU A 2
C2 C 0.8900(12) 0.2500 0.2705(7) 0.043(4) Uani 0.64(5) 2 d SPU A 2
C3 C 0.835(5) 0.2500 0.2727(18) 0.078(10) Uani 0.36(5) 2 d SPU A 2
C4 C 0.5792(7) 0.2500 -0.3892(4) 0.059(2) Uani 1 2 d SU . 1
H1 H 0.6053 0.2875 -0.4319 0.070 Uiso 0.50 1 d P B 1
H2 H 0.5175 0.2073 -0.4195 0.070 Uiso 0.50 1 d P C 1
C5 C 0.6847(10) 0.1994(6) -0.3366(5) 0.046(2) Uani 0.50 1 d PU . 1
H3 H 0.7182 0.1590 -0.3736 0.056 Uiso 0.50 1 d P D 1
C6 C 0.5212(10) 0.3126(11) -0.3256(6) 0.072(4) Uani 0.50 1 d PU . 1
H4 H 0.4563 0.3527 -0.3588 0.086 Uiso 0.50 1 d P E 1
C7 C 0.7824(6) 0.2500 -0.2815(4) 0.0493(16) Uani 1 2 d SU . 1
H5 H 0.8248 0.2856 -0.3169 0.059 Uiso 0.50 1 d P F 1
H6 H 0.8409 0.2079 -0.2461 0.059 Uiso 0.50 1 d P G 1
C8 C 0.6495(14) 0.3795(12) -0.2726(12) 0.040(3) Uani 0.50 1 d PU . 1
H7 H 0.6244 0.4307 -0.2405 0.049 Uiso 0.50 1 d P H 1
H8 H 0.6901 0.4067 -0.3151 0.049 Uiso 0.50 1 d P I 1
C9 C 0.6071(13) 0.1355(10) -0.2733(11) 0.038(3) Uani 0.50 1 d PU . 1
H9 H 0.6617 0.0851 -0.2448 0.045 Uiso 0.50 1 d P J 1
H10 H 0.5349 0.1092 -0.3086 0.045 Uiso 0.50 1 d P K 1
C10 C 0.4735(6) 0.2500 -0.2647(4) 0.083(3) Uani 1 2 d SU . 1
H11 H 0.4086 0.2117 -0.2995 0.099 Uiso 0.50 1 d P L 1
H12 H 0.4384 0.2857 -0.2250 0.099 Uiso 0.50 1 d P M 1
C11 C 0.7281(8) 0.3194(5) -0.2164(5) 0.0341(16) Uani 0.50 1 d PU . 1
H13 H 0.7961 0.3544 -0.1807 0.041 Uiso 0.50 1 d P N 1
C12 C 0.5809(9) 0.1871(8) -0.2115(5) 0.049(2) Uani 0.50 1 d PU . 1
H14 H 0.5483 0.1483 -0.1727 0.059 Uiso 0.50 1 d P O 1
C13 C 0.6789(5) 0.2500 -0.1549(3) 0.0278(10) Uani 1 2 d SU . 1
C14 C 0.7786(7) 0.2019(5) -0.0887(5) 0.0306(15) Uani 0.50 1 d PU . 1
C15 C 0.6330(7) 0.3019(6) -0.0831(5) 0.0355(17) Uani 0.50 1 d PU . 1
C16 C 0.9085(13) 0.3586(9) -0.0128(6) 0.051(3) Uani 0.50 1 d PU . 1
C17 C 0.810(2) 0.4176(10) -0.0061(10) 0.053(3) Uani 0.50 1 d PU . 1
C18 C 1.048(3) 0.357(3) 0.062(2) 0.136(14) Uani 0.50 1 d PU . 1
C19 C 0.8523 0.4811 0.0699 0.092(9) Uani 0.50 1 d PU . 1
C20 C 1.0361 0.4394 0.1236 0.053(5) Uani 0.50 1 d PU . 1
C21 C 0.9513(16) 0.4919(9) 0.1269(9) 0.062(3) Uani 0.50 1 d PU . 1
C22 C 1.1315(11) 0.4122(11) 0.2054(11) 0.076(4) Uani 0.50 1 d PU . 1
C23 C 0.934(2) 0.5246(8) 0.2207(9) 0.067(5) Uani 0.50 1 d PU . 1
C24 C 1.114(3) 0.436(2) 0.278(2) 0.046(6) Uani 0.50 1 d PU . 1
C25 C 1.0144(17) 0.5029(10) 0.2879(11) 0.082(4) Uani 0.50 1 d PU . 1
C26 C 1.1514(12) 0.3699(13) 0.3496(10) 0.081(4) Uani 0.50 1 d PU . 1
C27 C 0.954(2) 0.4901(12) 0.3629(11) 0.084(5) Uani 0.50 1 d PU . 1
C28 C 1.1012(17) 0.3534(12) 0.4140(9) 0.056(4) Uani 0.50 1 d PU . 1
C29 C 0.9933(15) 0.4196(13) 0.4226(10) 0.072(5) Uani 0.50 1 d PU . 1
C30 C 1.0909(6) 0.2500 0.4486(4) 0.068(3) Uani 1 2 d SU . 1
C31 C 0.8956(16) 0.3809(11) 0.4515(9) 0.041(3) Uani 0.50 1 d PU . 1
C32 C 0.9825(7) 0.2187(7) 0.4773(5) 0.048(3) Uani 0.50 1 d PU . 1
C33 C 0.8901(7) 0.2813(5) 0.4788(4) 0.0292(15) Uani 0.50 1 d PU . 1
C34 C 0.9544(14) 0.1281(9) 0.4548(7) 0.036(3) Uani 0.50 1 d PU . 1
C35 C 0.7653(5) 0.2500 0.4597(3) 0.0378(13) Uani 1 2 d SU . 1
C36 C 0.8377(19) 0.0860(11) 0.4268(9) 0.044(3) Uani 0.50 1 d PU . 1
C37 C 0.7367(9) 0.1486(8) 0.4328(5) 0.0363(18) Uani 0.50 1 d PU . 1
C38 C 0.8030 0.0151 0.3599 0.077(8) Uani 0.50 1 d PU . 1
C39 C 0.6116(14) 0.1480(17) 0.3686(10) 0.070(6) Uani 0.50 1 d PU . 1
C40 C 0.6889(17) 0.0082(10) 0.3010(7) 0.059(3) Uani 0.50 1 d PU . 1
C41 C 0.600(3) 0.0642(15) 0.3062(18) 0.050(6) Uani 0.50 1 d PU . 1
C42 C 0.707(2) -0.0187(10) 0.2058(8) 0.074(6) Uani 0.50 1 d PU . 1
C43 C 0.5206(9) 0.0975(9) 0.2198(8) 0.054(3) Uani 0.50 1 d PU . 1
C44 C 0.6400(15) 0.0127(8) 0.1366(9) 0.066(3) Uani 0.50 1 d PU . 1
C45 C 0.552(3) 0.063(2) 0.1372(12) 0.053(6) Uani 0.50 1 d PU . 1
C46 C 0.6978(15) 0.0277(9) 0.0627(11) 0.066(4) Uani 0.50 1 d PU . 1
C47 C 0.4996(11) 0.1428(11) 0.0773(9) 0.063(3) Uani 0.50 1 d PU . 1
C48 C 0.6568(13) 0.0956(10) -0.0045(10) 0.055(3) Uani 0.50 1 d PU . 1
C49 C 0.5550(13) 0.1637(14) -0.0009(8) 0.058(4) Uani 0.50 1 d PU . 1
C50 C 0.8954(6) 0.2500 -0.0455(4) 0.058(2) Uani 1 2 d SU . 1
C51 C 0.692(2) 0.3834(8) -0.0397(8) 0.054(4) Uani 0.50 1 d PU . 1
C52 C 0.7588(14) 0.1204(8) -0.0404(8) 0.034(2) Uani 0.50 1 d PU . 1
C53 C 0.5500(5) 0.2500 -0.0323(4) 0.0506(18) Uani 1 2 d SU . 1
C54 C 0.9864(16) 0.2027(10) 0.0060(9) 0.077(4) Uani 0.50 1 d PU . 1
C55 C 0.8760(14) 0.0823(14) 0.0130(13) 0.069(6) Uani 0.50 1 d PU . 1
C56 C 1.0011(17) 0.1238(11) 0.0434(10) 0.051(3) Uani 0.50 1 d PU . 1
C57 C 1.0823(9) 0.2787(8) 0.0653(7) 0.051(3) Uani 0.50 1 d PU . 1
C58 C 0.8218(13) 0.0136(6) 0.0719(8) 0.041(3) Uani 0.50 1 d PU . 1
C59 C 1.0791(13) 0.0915(13) 0.1221(8) 0.064(5) Uani 0.50 1 d PU . 1
C60 C 1.1626(9) 0.2500 0.1523(10) 0.095(4) Uani 1 2 d SU . 1
C61 C 0.9155(14) -0.0143(10) 0.1708(18) 0.072(4) Uani 0.50 1 d PU . 1
C62 C 1.1622(18) 0.1589(15) 0.1784(14) 0.070(5) Uani 0.50 1 d PU . 1
C63 C 1.0318(12) 0.0218(9) 0.1888(12) 0.082(5) Uani 0.50 1 d PU . 1
C64 C 1.1822(15) 0.3185(17) 0.2166(15) 0.072(5) Uani 0.50 1 d PU . 1
C65 C 0.8544(19) -0.0291(7) 0.2355(11) 0.060(3) Uani 0.50 1 d PU . 1
C66 C 1.1737(8) 0.1332(10) 0.2694(8) 0.052(3) Uani 0.50 1 d PU . 1
C67 C 1.091(3) 0.041(2) 0.279(3) 0.051(6) Uani 0.50 1 d PU . 1
C68 C 1.1997(19) 0.291(2) 0.3086(15) 0.069(6) Uani 0.50 1 d PU . 1
C69 C 0.9143(13) -0.0021(6) 0.3209(7) 0.046(3) Uani 0.50 1 d PU . 1
C70 C 1.1861(16) 0.2003(17) 0.3379(12) 0.049(4) Uani 0.50 1 d PU . 1
C71 C 1.0435(10) 0.0464(7) 0.3503(6) 0.046(2) Uani 0.50 1 d PU . 1
C72 C 1.1322(11) 0.1901(10) 0.4105(8) 0.051(3) Uani 0.50 1 d PU . 1
C73 C 1.0560(15) 0.1082(10) 0.4137(8) 0.046(3) Uani 0.50 1 d PU . 1
C74 C 0.5176(11) 0.3262(10) 0.0227(8) 0.047(3) Uani 0.50 1 d PU . 1
C75 C 0.5927(15) 0.4020(13) 0.0179(14) 0.082(5) Uani 0.50 1 d PU . 1
C76 C 0.460(2) 0.3025(14) 0.0959(17) 0.060(6) Uani 0.50 1 d PU . 1
C77 C 0.6117(14) 0.4590(10) 0.0767(10) 0.065(3) Uani 0.50 1 d PU . 1
C78 C 0.461(2) 0.215(2) 0.112(3) 0.117(15) Uani 0.50 1 d PU . 1
C79 C 0.7397(14) 0.5097(7) 0.1047(8) 0.056(3) Uani 0.50 1 d PU . 1
C80 C 0.4809(9) 0.3718(10) 0.1581(9) 0.058(3) Uani 0.50 1 d PU . 1
C81 C 0.555(3) 0.452(2) 0.1599(14) 0.057(5) Uani 0.50 1 d PU . 1
C82 C 0.4685(11) 0.1898(14) 0.2087(11) 0.068(5) Uani 0.50 1 d PU . 1
C83 C 0.7892(18) 0.5330(7) 0.1865(9) 0.059(3) Uani 0.50 1 d PU . 1
C84 C 0.4931(14) 0.3472(14) 0.2483(13) 0.072(4) Uani 0.50 1 d PU . 1
C85 C 0.6179(13) 0.4807(9) 0.2436(15) 0.088(5) Uani 0.50 1 d PU . 1
C86 C 0.4897(7) 0.2500 0.2729(8) 0.077(3) Uani 1 2 d SU . 1
C87 C 0.7325(15) 0.5210(10) 0.260(2) 0.083(5) Uani 0.50 1 d PU . 1
C88 C 0.577(2) 0.4086(17) 0.3023(16) 0.053(6) Uani 0.50 1 d PU . 1
C89 C 0.5651(8) 0.2500 0.3557(6) 0.103(5) Uani 1 2 d SU . 1
C90 C 0.8281(15) 0.4947(9) 0.3531(9) 0.047(3) Uani 0.50 1 d PU . 1
C91 C 0.6621(19) 0.3824(13) 0.3866(12) 0.069(5) Uani 0.50 1 d PU . 1
C92 C 0.6672(14) 0.3011(10) 0.4179(7) 0.065(3) Uani 0.50 1 d PU . 1
C93 C 0.7828(15) 0.4172(17) 0.4149(14) 0.074(7) Uani 0.50 1 d PU . 1
C94 C 0.8319(5) 0.7500 0.2122(4) 0.0298(10) Uani 1 2 d SU P 5
C95 C 0.5000 0.5000 0.5000 0.0423(14) Uani 1 2 d SU . 5
Sc1 Sc 0.75921(9) 0.2500 0.05101(6) 0.0274(3) Uani 1 2 d SU . 3
Sc2 Sc 0.7520(7) 0.3733(4) 0.2478(4) 0.0216(13) Uani 0.240(4) 1 d PU . 3
Sc3 Sc 0.9600(7) 0.1371(5) 0.2405(4) 0.0284(15) Uani 0.174(5) 1 d PU . 4
Sc4 Sc 0.7028(9) 0.3247(13) 0.2641(9) 0.132(6) Uani 0.174(5) 1 d PU . 4
Sc5 Sc 0.965(4) 0.145(3) 0.240(3) 0.126(17) Uani 0.085(7) 1 d PU . 5
Sc6 Sc 0.7895(19) 0.3735(10) 0.2754(14) 0.027(4) Uani 0.085(7) 1 d PU . 5
Sc7 Sc 0.8789(3) 0.11859(19) 0.27768(18) 0.0268(12) Uani 0.240(4) 1 d PU . 3
S1 S 0.8817(5) 0.7500 0.3142(4) 0.0279(18) Uani 0.63(5) 2 d SPU P 5
S2 S 0.7843(5) 0.7500 0.1090(4) 0.0239(16) Uani 0.63(5) 2 d SPU P 5
S3 S 0.7897(18) 0.7500 0.1146(13) 0.065(6) Uani 0.37(5) 2 d SPU P 5
S4 S 0.870(2) 0.7500 0.3136(12) 0.084(7) Uani 0.37(5) 2 d SPU P 5
S5 S 0.3950(19) 0.4375(17) 0.4767(14) 0.198(12) Uani 0.303(17) 1 d PU Q 5
S6 S 0.37858(19) 0.44558(15) 0.46617(15) 0.0380(10) Uani 0.697(17) 1 d PU R 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.24(3) . ?
C1 C2 1.262(12) . ?
C2 C3 0.62(5) . ?
C4 C5 1.451(11) 4_565 ?
C4 C5 1.451(11) . ?
C4 C6 1.584(11) 4_565 ?
C4 C6 1.584(11) . ?
C5 C7 1.411(11) . ?
C5 C5 1.458(18) 4_565 ?
C5 C8 1.62(2) 4_565 ?
C5 C9 1.720(17) . ?
C5 C11 1.837(11) 4_565 ?
C5 C6 1.864(14) 4_565 ?
C6 C9 1.32(2) 4_565 ?
C6 C10 1.493(14) . ?
C6 C12 1.740(12) 4_565 ?
C6 C8 1.749(19) . ?
C6 C6 1.80(3) 4_565 ?
C6 C5 1.864(14) 4_565 ?
C7 C5 1.411(11) 4_565 ?
C7 C11 1.637(8) 4_565 ?
C7 C11 1.637(8) . ?
C8 C9 0.514(15) 4_565 ?
C8 C11 1.38(2) . ?
C8 C5 1.62(2) 4_565 ?
C8 C12 1.657(16) 4_565 ?
C9 C8 0.514(15) 4_565 ?
C9 C12 1.302(16) . ?
C9 C6 1.32(2) 4_565 ?
C9 C11 1.559(16) 4_565 ?
C10 C6 1.493(14) 4_565 ?
C10 C12 1.564(12) 4_565 ?
C10 C12 1.564(12) . ?
C11 C9 1.559(16) 4_565 ?
C11 C13 1.569(8) . ?
C11 C12 1.651(12) 4_565 ?
C11 C5 1.837(11) 4_565 ?
C11 C14 1.957(10) 4_565 ?
C11 C11 1.999(16) 4_565 ?
C12 C13 1.521(9) . ?
C12 C11 1.651(12) 4_565 ?
C12 C8 1.657(16) 4_565 ?
C12 C6 1.740(12) 4_565 ?
C12 C12 1.81(2) 4_565 ?
C12 C15 1.951(11) 4_565 ?
C13 C14 1.488(8) 4_565 ?
C13 C14 1.488(8) . ?
C13 C12 1.521(9) 4_565 ?
C13 C15 1.530(8) 4_565 ?
C13 C15 1.530(8) . ?
C13 C11 1.569(8) 4_565 ?
C14 C14 1.386(15) 4_565 ?
C14 C52 1.439(14) . ?
C14 C50 1.478(9) . ?
C14 C15 1.635(10) 4_565 ?
C14 C51 1.83(2) 4_565 ?
C14 C16 1.846(13) 4_565 ?
C14 C11 1.957(10) 4_565 ?
C15 C51 1.432(18) . ?
C15 C15 1.494(16) 4_565 ?
C15 C53 1.541(9) . ?
C15 C14 1.635(10) 4_565 ?
C15 C49 1.777(16) 4_565 ?
C15 C52 1.785(16) 4_565 ?
C15 C48 1.895(19) 4_565 ?
C15 C12 1.951(11) 4_565 ?
C16 C55 1.04(2) 4_565 ?
C16 C56 1.20(2) 4_565 ?
C16 C54 1.22(2) 4_565 ?
C16 C17 1.400(19) . ?
C16 C52 1.636(19) 4_565 ?
C16 C50 1.641(12) . ?
C16 C18 1.70(4) . ?
C16 C14 1.846(13) 4_565 ?
C17 C55 0.714(19) 4_565 ?
C17 C52 0.87(2) 4_565 ?
C17 C51 1.38(2) . ?
C17 C19 1.479(19) . ?
C17 C58 1.549(19) 4_565 ?
C17 C48 1.72(2) 4_565 ?
C17 C46 1.99(2) 4_565 ?
C18 C56 0.60(4) 4_565 ?
C18 C59 1.18(4) 4_565 ?
C18 C57 1.18(4) . ?
C18 C54 1.30(4) 4_565 ?
C18 C20 1.55(4) . ?
C18 C62 1.95(4) 4_565 ?
C18 C57 1.98(5) 4_565 ?
C19 C58 0.355(15) 4_565 ?
C19 C21 1.243(15) . ?
C19 C55 1.34(2) 4_565 ?
C19 C79 1.530(15) . ?
C19 C61 1.63(3) 4_565 ?
C19 C46 1.691(16) 4_565 ?
C20 C59 0.66(2) 4_565 ?
C20 C63 1.17(2) 4_565 ?
C20 C21 1.21(2) . ?
C20 C22 1.498(15) . ?
C20 C56 1.519(15) 4_565 ?
C20 C61 1.99(2) 4_565 ?
C20 C62 2.03(2) 4_565 ?
C21 C61 0.93(2) 4_565 ?
C21 C63 1.161(19) 4_565 ?
C21 C58 1.48(2) 4_565 ?
C21 C23 1.589(18) . ?
C21 C59 1.87(3) 4_565 ?
C22 C62 1.19(3) 4_565 ?
C22 C66 1.190(17) 4_565 ?
C22 C24 1.24(4) . ?
C22 C59 1.29(2) 4_565 ?
C22 C63 1.43(2) 4_565 ?
C22 C64 1.46(3) . ?
C22 C67 1.50(4) 4_565 ?
C23 C61 0.77(2) 4_565 ?
C23 C65 0.97(2) 4_565 ?
C23 C25 1.24(2) . ?
C23 C63 1.45(3) 4_565 ?
C23 C83 1.57(3) . ?
C23 C69 1.66(2) 4_565 ?
C23 C67 1.99(4) 4_565 ?
C24 C67 0.43(4) 4_565 ?
C24 C66 1.22(3) 4_565 ?
C24 C26 1.45(4) . ?
C24 C25 1.50(3) . ?
C24 C71 1.53(4) 4_565 ?
C24 C63 1.59(4) 4_565 ?
C25 C67 1.08(3) 4_565 ?
C25 C71 1.18(2) 4_565 ?
C25 C69 1.33(2) 4_565 ?
C25 C27 1.49(2) . ?
C25 C63 1.64(3) 4_565 ?
C25 C65 1.80(3) 4_565 ?
C25 C61 1.90(3) 4_565 ?
C26 C70 1.11(3) 4_565 ?
C26 C28 1.28(2) . ?
C26 C66 1.33(2) 4_565 ?
C26 C72 1.34(2) 4_565 ?
C26 C68 1.46(3) . ?
C26 C73 1.65(2) 4_565 ?
C26 C71 1.70(2) 4_565 ?
C26 C67 1.72(4) 4_565 ?
C27 C69 0.715(18) 4_565 ?
C27 C71 1.18(2) 4_565 ?
C27 C90 1.36(3) . ?
C27 C29 1.37(3) . ?
C27 C38 1.66(2) 4_565 ?
C27 C73 1.87(3) 4_565 ?
C28 C72 0.722(17) 4_565 ?
C28 C73 0.745(17) 4_565 ?
C28 C29 1.56(2) . ?
C28 C30 1.596(15) . ?
C28 C71 1.78(2) 4_565 ?
C28 C70 1.85(3) 4_565 ?
C28 C34 1.90(2) 4_565 ?
C29 C73 0.840(17) 4_565 ?
C29 C34 1.01(2) 4_565 ?
C29 C31 1.384(19) . ?
C29 C71 1.45(2) 4_565 ?
C29 C36 1.74(2) 4_565 ?
C29 C69 2.00(2) 4_565 ?
C30 C72 1.197(16) . ?
C30 C72 1.197(16) 4_565 ?
C30 C32 1.449(10) . ?
C30 C32 1.449(10) 4_565 ?
C30 C28 1.596(15) 4_565 ?
C31 C34 0.652(13) 4_565 ?
C31 C36 0.817(19) 4_565 ?
C31 C93 1.35(2) . ?
C31 C33 1.501(18) . ?
C31 C32 1.719(19) 4_565 ?
C31 C37 1.763(19) 4_565 ?
C31 C73 2.00(2) 4_565 ?
C32 C32 0.90(2) 4_565 ?
C32 C33 1.028(10) 4_565 ?
C32 C34 1.367(16) . ?
C32 C33 1.368(11) . ?
C32 C31 1.719(19) 4_565 ?
C33 C33 0.903(14) 4_565 ?
C33 C32 1.028(10) 4_565 ?
C33 C35 1.415(9) . ?
C33 C34 1.573(13) 4_565 ?
C33 C37 1.956(12) 4_565 ?
C34 C31 0.652(13) 4_565 ?
C34 C29 1.01(2) 4_565 ?
C34 C36 1.40(2) . ?
C34 C73 1.449(19) . ?
C34 C33 1.573(13) 4_565 ?
C34 C28 1.90(2) 4_565 ?
C34 C93 1.96(2) 4_565 ?
C35 C92 1.343(13) 4_565 ?
C35 C92 1.343(13) . ?
C35 C33 1.415(9) 4_565 ?
C35 C37 1.531(11) . ?
C35 C37 1.531(11) 4_565 ?
C36 C93 0.593(17) 4_565 ?
C36 C31 0.817(19) 4_565 ?
C36 C38 1.442(18) . ?
C36 C37 1.456(17) . ?
C36 C90 1.62(2) 4_565 ?
C36 C29 1.74(2) 4_565 ?
C36 C91 1.95(3) 4_565 ?
C37 C92 1.040(17) 4_565 ?
C37 C91 1.05(2) 4_565 ?
C37 C93 1.14(3) 4_565 ?
C37 C39 1.500(16) . ?
C37 C31 1.763(19) 4_565 ?
C37 C33 1.956(12) 4_565 ?
C38 C90 0.35(2) 4_565 ?
C38 C93 1.35(3) 4_565 ?
C38 C40 1.374(14) . ?
C38 C69 1.519(14) . ?
C38 C87 1.65(3) 4_565 ?
C38 C27 1.66(2) 4_565 ?
C39 C91 0.71(2) 4_565 ?
C39 C92 1.13(2) 4_565 ?
C39 C88 1.30(3) 4_565 ?
C39 C41 1.54(4) . ?
C39 C89 1.55(2) . ?
C39 C84 2.01(3) 4_565 ?
C40 C87 0.98(2) 4_565 ?
C40 C85 1.051(19) 4_565 ?
C40 C41 1.29(3) . ?
C40 C90 1.56(2) 4_565 ?
C40 C42 1.592(19) . ?
C40 C88 1.72(3) 4_565 ?
C41 C88 0.46(4) 4_565 ?
C41 C85 1.22(4) 4_565 ?
C41 C91 1.49(3) 4_565 ?
C41 C43 1.50(3) . ?
C41 C84 1.83(3) 4_565 ?
C42 C87 0.82(2) 4_565 ?
C42 C83 1.04(2) 4_565 ?
C42 C44 1.24(2) . ?
C42 C85 1.38(3) 4_565 ?
C42 C65 1.59(3) . ?
C42 C79 1.70(2) 4_565 ?
C42 C81 1.92(4) 4_565 ?
C43 C84 0.994(18) 4_565 ?
C43 C80 1.053(15) 4_565 ?
C43 C88 1.29(3) 4_565 ?
C43 C81 1.30(3) 4_565 ?
C43 C82 1.44(2) . ?
C43 C45 1.49(3) . ?
C43 C85 1.54(2) 4_565 ?
C44 C77 0.997(18) 4_565 ?
C44 C81 1.20(4) 4_565 ?
C44 C45 1.22(4) . ?
C44 C79 1.35(2) 4_565 ?
C44 C46 1.46(2) . ?
C44 C85 1.74(3) 4_565 ?
C44 C83 1.77(2) 4_565 ?
C44 C87 2.01(3) 4_565 ?
C45 C81 0.41(3) 4_565 ?
C45 C80 1.31(4) 4_565 ?
C45 C77 1.32(4) 4_565 ?
C45 C47 1.50(3) . ?
C45 C85 1.76(3) 4_565 ?
C46 C79 0.888(17) 4_565 ?
C46 C77 1.044(17) 4_565 ?
C46 C58 1.36(2) . ?
C46 C48 1.42(2) . ?
C46 C75 1.57(2) 4_565 ?
C46 C19 1.691(16) 4_565 ?
C46 C17 1.99(2) 4_565 ?
C46 C51 2.03(2) 4_565 ?
C47 C76 0.98(3) 4_565 ?
C47 C74 1.022(18) 4_565 ?
C47 C78 1.29(3) . ?
C47 C80 1.34(2) 4_565 ?
C47 C49 1.519(17) . ?
C47 C75 1.67(3) 4_565 ?
C47 C81 1.88(3) 4_565 ?
C47 C77 1.92(2) 4_565 ?
C48 C51 0.804(16) 4_565 ?
C48 C75 0.863(19) 4_565 ?
C48 C52 1.420(15) . ?
C48 C49 1.50(2) . ?
C48 C77 1.66(2) 4_565 ?
C48 C17 1.72(2) 4_565 ?
C48 C15 1.895(19) 4_565 ?
C48 C74 2.03(2) 4_565 ?
C49 C74 0.633(13) 4_565 ?
C49 C75 1.05(2) 4_565 ?
C49 C53 1.33(2) . ?
C49 C15 1.777(16) 4_565 ?
C49 C51 1.89(3) 4_565 ?
C50 C54 1.316(15) 4_565 ?
C50 C54 1.316(15) . ?
C50 C14 1.478(9) 4_565 ?
C50 C16 1.641(12) 4_565 ?
C51 C52 0.743(19) 4_565 ?
C51 C48 0.804(16) 4_565 ?
C51 C75 1.60(3) . ?
C51 C14 1.83(2) 4_565 ?
C51 C49 1.89(3) 4_565 ?
C51 C46 2.03(2) 4_565 ?
C52 C51 0.743(19) 4_565 ?
C52 C17 0.87(2) 4_565 ?
C52 C55 1.47(2) . ?
C52 C16 1.636(19) 4_565 ?
C52 C15 1.785(16) 4_565 ?
C53 C49 1.33(2) 4_565 ?
C53 C74 1.488(14) 4_565 ?
C53 C74 1.488(14) . ?
C53 C15 1.541(9) 4_565 ?
C54 C16 1.22(2) 4_565 ?
C54 C57 1.26(2) 4_565 ?
C54 C56 1.27(2) . ?
C54 C18 1.30(4) 4_565 ?
C54 C54 1.36(3) 4_565 ?
C54 C57 1.64(2) . ?
C55 C17 0.714(19) 4_565 ?
C55 C16 1.04(2) 4_565 ?
C55 C19 1.34(2) 4_565 ?
C55 C56 1.48(2) . ?
C55 C58 1.56(2) . ?
C56 C18 0.60(4) 4_565 ?
C56 C16 1.20(2) 4_565 ?
C56 C59 1.40(2) . ?
C56 C20 1.519(15) 4_565 ?
C56 C57 1.66(2) 4_565 ?
C57 C57 0.83(2) 4_565 ?
C57 C54 1.26(2) 4_565 ?
C57 C60 1.489(17) . ?
C57 C56 1.66(2) 4_565 ?
C57 C18 1.98(5) 4_565 ?
C57 C62 1.99(2) 4_565 ?
C58 C19 0.355(14) 4_565 ?
C58 C79 1.192(19) 4_565 ?
C58 C21 1.48(2) 4_565 ?
C58 C17 1.549(19) 4_565 ?
C58 C61 1.69(3) . ?
C58 C83 2.02(2) 4_565 ?
C59 C20 0.66(2) 4_565 ?
C59 C18 1.18(4) 4_565 ?
C59 C22 1.29(2) 4_565 ?
C59 C62 1.47(3) . ?
C59 C63 1.62(3) . ?
C59 C21 1.87(3) 4_565 ?
C60 C62 1.37(2) . ?
C60 C62 1.37(2) 4_565 ?
C60 C64 1.39(3) 4_565 ?
C60 C64 1.39(3) . ?
C60 C57 1.489(17) 4_565 ?
C61 C23 0.77(2) 4_565 ?
C61 C21 0.93(2) 4_565 ?
C61 C63 1.35(2) . ?
C61 C65 1.36(3) . ?
C61 C83 1.50(3) 4_565 ?
C61 C19 1.63(3) 4_565 ?
C61 C25 1.90(3) 4_565 ?
C61 C79 1.97(2) 4_565 ?
C61 C20 1.99(2) 4_565 ?
C62 C64 0.67(2) 4_565 ?
C62 C22 1.19(3) 4_565 ?
C62 C66 1.44(2) . ?
C62 C18 1.95(4) 4_565 ?
C62 C57 1.99(2) 4_565 ?
C62 C20 2.03(2) 4_565 ?
C63 C21 1.161(19) 4_565 ?
C63 C20 1.17(2) 4_565 ?
C63 C67 1.43(5) . ?
C63 C22 1.43(2) 4_565 ?
C63 C23 1.45(3) 4_565 ?
C63 C24 1.59(4) 4_565 ?
C63 C25 1.64(3) 4_565 ?
C64 C62 0.67(2) 4_565 ?
C64 C66 1.10(3) 4_565 ?
C64 C68 1.45(3) . ?
C64 C70 1.90(3) 4_565 ?
C64 C64 1.97(5) 4_565 ?
C65 C83 0.917(17) 4_565 ?
C65 C23 0.97(2) 4_565 ?
C65 C69 1.39(2) . ?
C65 C87 1.49(3) 4_565 ?
C65 C25 1.80(3) 4_565 ?
C65 C90 1.99(2) 4_565 ?
C66 C64 1.10(3) 4_565 ?
C66 C22 1.190(17) 4_565 ?
C66 C24 1.22(3) 4_565 ?
C66 C68 1.25(3) 4_565 ?
C66 C26 1.33(2) 4_565 ?
C66 C70 1.42(3) . ?
C66 C67 1.65(3) . ?
C67 C24 0.43(4) 4_565 ?
C67 C25 1.08(3) 4_565 ?
C67 C71 1.33(4) . ?
C67 C22 1.50(4) 4_565 ?
C67 C26 1.72(4) 4_565 ?
C67 C23 1.99(4) 4_565 ?
C68 C70 0.53(2) 4_565 ?
C68 C68 1.19(6) 4_565 ?
C68 C66 1.25(3) 4_565 ?
C68 C70 1.41(2) . ?
C68 C72 1.93(2) 4_565 ?
C69 C27 0.715(18) 4_565 ?
C69 C90 1.18(2) 4_565 ?
C69 C25 1.33(2) 4_565 ?
C69 C71 1.556(18) . ?
C69 C23 1.66(2) 4_565 ?
C69 C29 2.00(2) 4_565 ?
C69 C87 2.03(2) 4_565 ?
C70 C68 0.53(2) 4_565 ?
C70 C26 1.11(3) 4_565 ?
C70 C72 1.41(2) . ?
C70 C70 1.43(5) 4_565 ?
C70 C28 1.85(3) 4_565 ?
C70 C64 1.90(3) 4_565 ?
C71 C27 1.18(2) 4_565 ?
C71 C25 1.18(2) 4_565 ?
C71 C73 1.312(17) . ?
C71 C29 1.45(2) 4_565 ?
C71 C24 1.53(4) 4_565 ?
C71 C26 1.70(2) 4_565 ?
C71 C28 1.78(2) 4_565 ?
C72 C28 0.722(17) 4_565 ?
C72 C26 1.34(2) 4_565 ?
C72 C73 1.458(19) . ?
C72 C72 1.72(3) 4_565 ?
C72 C68 1.93(2) 4_565 ?
C73 C28 0.745(17) 4_565 ?
C73 C29 0.840(17) 4_565 ?
C73 C26 1.65(2) 4_565 ?
C73 C27 1.87(3) 4_565 ?
C73 C31 2.00(2) 4_565 ?
C74 C49 0.633(13) 4_565 ?
C74 C47 1.022(18) 4_565 ?
C74 C75 1.38(2) . ?
C74 C76 1.47(3) . ?
C74 C78 1.76(4) 4_565 ?
C74 C48 2.03(2) 4_565 ?
C75 C48 0.863(19) 4_565 ?
C75 C49 1.05(2) 4_565 ?
C75 C77 1.21(2) . ?
C75 C46 1.57(2) 4_565 ?
C75 C47 1.67(3) 4_565 ?
C76 C78 0.36(5) 4_565 ?
C76 C47 0.98(3) 4_565 ?
C76 C78 1.28(3) . ?
C76 C80 1.37(2) . ?
C76 C76 1.51(4) 4_565 ?
C76 C82 1.74(3) 4_565 ?
C77 C44 0.997(18) 4_565 ?
C77 C46 1.044(17) 4_565 ?
C77 C45 1.32(4) 4_565 ?
C77 C79 1.56(2) . ?
C77 C81 1.58(3) . ?
C77 C48 1.66(2) 4_565 ?
C77 C47 1.92(2) 4_565 ?
C78 C76 0.36(5) 4_565 ?
C78 C78 1.00(6) 4_565 ?
C78 C80 1.44(3) 4_565 ?
C78 C82 1.54(4) . ?
C78 C74 1.76(4) 4_565 ?
C78 C82 2.02(4) 4_565 ?
C79 C46 0.888(17) 4_565 ?
C79 C58 1.192(19) 4_565 ?
C79 C83 1.304(19) . ?
C79 C44 1.35(2) 4_565 ?
C79 C42 1.70(2) 4_565 ?
C79 C61 1.97(2) 4_565 ?
C80 C43 1.053(15) 4_565 ?
C80 C82 1.22(2) 4_565 ?
C80 C45 1.31(4) 4_565 ?
C80 C47 1.34(2) 4_565 ?
C80 C81 1.41(4) . ?
C80 C84 1.42(2) . ?
C80 C78 1.44(3) 4_565 ?
C81 C45 0.41(3) 4_565 ?
C81 C44 1.20(4) 4_565 ?
C81 C43 1.30(3) 4_565 ?
C81 C85 1.39(3) . ?
C81 C47 1.88(3) 4_565 ?
C81 C42 1.92(4) 4_565 ?
C82 C84 0.810(19) 4_565 ?
C82 C80 1.22(2) 4_565 ?
C82 C86 1.30(2) . ?
C82 C82 1.73(4) 4_565 ?
C82 C76 1.74(3) 4_565 ?
C82 C78 2.02(4) 4_565 ?
C83 C65 0.917(17) 4_565 ?
C83 C42 1.04(2) 4_565 ?
C83 C87 1.44(3) . ?
C83 C61 1.50(3) 4_565 ?
C83 C44 1.77(2) 4_565 ?
C83 C58 2.02(2) 4_565 ?
C84 C82 0.810(19) 4_565 ?
C84 C43 0.994(18) 4_565 ?
C84 C88 1.41(3) . ?
C84 C86 1.454(19) . ?
C84 C41 1.83(3) 4_565 ?
C84 C39 2.01(3) 4_565 ?
C85 C40 1.051(19) 4_565 ?
C85 C41 1.22(4) 4_565 ?
C85 C87 1.36(2) . ?
C85 C42 1.38(3) 4_565 ?
C85 C88 1.52(3) . ?
C85 C43 1.54(2) 4_565 ?
C85 C44 1.74(3) 4_565 ?
C85 C45 1.76(3) 4_565 ?
C86 C82 1.30(2) 4_565 ?
C86 C89 1.357(15) . ?
C86 C84 1.454(19) 4_565 ?
C87 C42 0.82(2) 4_565 ?
C87 C40 0.98(2) 4_565 ?
C87 C65 1.49(3) 4_565 ?
C87 C90 1.62(3) . ?
C87 C38 1.65(3) 4_565 ?
C87 C44 2.01(3) 4_565 ?
C87 C69 2.03(2) 4_565 ?
C88 C41 0.46(4) 4_565 ?
C88 C43 1.29(3) 4_565 ?
C88 C39 1.30(3) 4_565 ?
C88 C91 1.47(3) . ?
C88 C40 1.72(3) 4_565 ?
C89 C92 1.494(19) 4_565 ?
C89 C92 1.494(19) . ?
C89 C39 1.55(2) 4_565 ?
C90 C38 0.35(2) 4_565 ?
C90 C69 1.18(2) 4_565 ?
C90 C40 1.56(2) 4_565 ?
C90 C36 1.62(2) 4_565 ?
C90 C93 1.63(3) . ?
C90 C65 1.99(2) 4_565 ?
C91 C39 0.71(2) 4_565 ?
C91 C37 1.05(2) 4_565 ?
C91 C92 1.26(2) . ?
C91 C93 1.39(3) . ?
C91 C41 1.49(3) 4_565 ?
C91 C36 1.95(3) 4_565 ?
C92 C37 1.040(17) 4_565 ?
C92 C39 1.13(2) 4_565 ?
C92 C92 1.47(3) 4_565 ?
C93 C36 0.593(18) 4_565 ?
C93 C37 1.14(3) 4_565 ?
C93 C38 1.35(3) 4_565 ?
C93 C34 1.96(2) 4_565 ?
C94 S3 1.48(2) . ?
C94 S4 1.533(19) . ?
C94 S1 1.550(8) . ?
C94 S2 1.567(8) . ?
C95 S5 1.45(2) . ?
C95 S5 1.45(2) 3_666 ?
C95 S6 1.5348(17) . ?
C95 S6 1.5348(17) 3_666 ?
Sc1 Sc2 3.560(5) . ?
Sc1 Sc2 3.560(5) 4_565 ?
Sc2 Sc7 1.373(7) 4_565 ?
Sc2 Sc2 3.551(11) 4_565 ?
Sc3 Sc4 3.006(14) 4_565 ?
Sc3 Sc3 3.253(14) 4_565 ?
Sc4 Sc4 2.15(4) 4_565 ?
Sc4 Sc3 3.006(14) 4_565 ?
Sc5 Sc6 2.16(5) 4_565 ?
Sc5 Sc5 3.04(9) 4_565 ?
Sc6 Sc5 2.16(5) 4_565 ?
Sc6 Sc6 3.56(3) 4_565 ?
Sc7 Sc2 1.373(7) 4_565 ?
