#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100915.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_4100915
loop_
_publ_author_name
' Kimihisa Yamamoto '
_publ_section_title
;
Supplementary Information of X-ray Crystal Analysis of HAM4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C119 H146 N16 O3 Si3'
_chemical_formula_weight         1932.79
_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                109.6710(10)
_cell_angle_beta                 100.2580(10)
_cell_angle_gamma                104.9030(10)
_cell_formula_units_Z            2
_cell_length_a                   16.6116(8)
_cell_length_b                   17.7273(9)
_cell_length_c                   20.1493(10)
_cell_measurement_temperature    100(2)
_cell_volume                     5165.9(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.243
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4100915
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
Si1 Si 0.24676(9) 0.95971(8) 0.88460(8) 0.0351(4) Uani 1 1 d . . .
Si2 Si 0.23426(9) 1.00565(8) 0.73786(8) 0.0370(4) Uani 1 1 d . . .
Si3 Si 0.20901(18) 1.07231(18) 0.60902(16) 0.0882(8) Uani 1 1 d . . .
O1 O 0.2535(2) 0.9417(2) 0.9633(2) 0.0410(9) Uani 1 1 d . . .
O2 O 0.2406(2) 0.9827(2) 0.81122(18) 0.0354(8) Uani 1 1 d . . .
O3 O 0.2278(3) 1.0271(2) 0.6624(2) 0.0460(9) Uani 1 1 d . . .
N1 N 0.3426(3) 0.9203(3) 0.8694(2) 0.0371(10) Uani 1 1 d . . .
N2 N 0.2659(3) 0.7710(3) 0.7897(2) 0.0410(10) Uani 1 1 d . . .
N3 N 0.1665(3) 0.8451(3) 0.8255(2) 0.0381(10) Uani 1 1 d . . .
N4 N 0.0297(3) 0.8641(3) 0.8368(3) 0.0440(11) Uani 1 1 d . . .
N5 N 0.1510(3) 0.9970(3) 0.9029(2) 0.0387(10) Uani 1 1 d . . .
N6 N 0.2281(3) 1.1476(3) 0.9794(3) 0.0452(11) Uani 1 1 d . . .
N7 N 0.3270(3) 1.0729(3) 0.9448(2) 0.0382(10) Uani 1 1 d . . .
N8 N 0.4646(3) 1.0515(3) 0.9391(2) 0.0403(10) Uani 1 1 d . . .
N9 N 0.3495(3) 1.0008(3) 0.7381(2) 0.0372(10) Uani 1 1 d . . .
N10 N 0.3130(3) 0.8515(3) 0.6619(2) 0.0388(10) Uani 1 1 d . . .
N11 N 0.1832(3) 0.8858(3) 0.6741(2) 0.0385(10) Uani 1 1 d . C .
N12 N 0.0302(3) 0.8657(3) 0.6570(3) 0.0462(11) Uani 1 1 d . C .
N13 N 0.1194(3) 1.0114(3) 0.7372(3) 0.0431(11) Uani 1 1 d . C .
N14 N 0.1572(3) 1.1616(3) 0.8132(3) 0.0535(13) Uani 1 1 d . . .
N15 N 0.2856(3) 1.1268(3) 0.7984(3) 0.0426(11) Uani 1 1 d . . .
N16 N 0.4383(3) 1.1477(3) 0.8100(3) 0.0423(11) Uani 1 1 d . . .
C1 C 0.4295(3) 0.9688(3) 0.8982(3) 0.0381(11) Uani 1 1 d U . .
C2 C 0.4810(4) 0.9155(4) 0.8751(3) 0.0430(12) Uani 1 1 d U . .
C3 C 0.5705(4) 0.9330(4) 0.8902(4) 0.0543(14) Uani 1 1 d U . .
H3 H 0.6099 0.9875 0.9200 0.065 Uiso 1 1 calc R . .
C4 C 0.5984(5) 0.8655(5) 0.8588(4) 0.0667(18) Uani 1 1 d U . .
H4 H 0.6578 0.8749 0.8681 0.080 Uiso 1 1 calc R . .
C5 C 0.5402(5) 0.7848(5) 0.8142(4) 0.0650(17) Uani 1 1 d U . .
H5 H 0.5615 0.7414 0.7938 0.078 Uiso 1 1 calc R . .
C6 C 0.4512(4) 0.7663(4) 0.7990(4) 0.0522(14) Uani 1 1 d U . .
H6 H 0.4121 0.7117 0.7694 0.063 Uiso 1 1 calc R . .
C7 C 0.4229(4) 0.8341(4) 0.8306(3) 0.0420(12) Uani 1 1 d U . .
C8 C 0.3368(4) 0.8381(3) 0.8274(3) 0.0379(11) Uani 1 1 d U . .
C9 C 0.1875(4) 0.7754(3) 0.7894(3) 0.0410(12) Uani 1 1 d U . .
C10 C 0.1094(4) 0.7014(3) 0.7503(3) 0.0492(13) Uani 1 1 d U . .
C11 C 0.0969(5) 0.6163(4) 0.7067(4) 0.0598(16) Uani 1 1 d U . .
H11 H 0.1432 0.5987 0.6968 0.072 Uiso 1 1 calc R . .
C12 C 0.0127(5) 0.5603(4) 0.6793(5) 0.077(2) Uani 1 1 d U . .
H12 H 0.0020 0.5030 0.6514 0.092 Uiso 1 1 calc R . .
C13 C -0.0563(5) 0.5866(5) 0.6920(5) 0.084(3) Uani 1 1 d U . .
H13 H -0.1123 0.5468 0.6711 0.101 Uiso 1 1 calc R . .
C14 C -0.0451(5) 0.6706(4) 0.7350(5) 0.071(2) Uani 1 1 d U . .
H14 H -0.0919 0.6878 0.7436 0.086 Uiso 1 1 calc R . .
C15 C 0.0409(4) 0.7279(4) 0.7645(4) 0.0522(14) Uani 1 1 d U . .
C16 C 0.0753(4) 0.8203(3) 0.8132(3) 0.0445(13) Uani 1 1 d DU . .
C17 C 0.0646(4) 0.9466(3) 0.8791(3) 0.0407(12) Uani 1 1 d U . .
C18 C 0.0132(4) 0.9978(4) 0.9080(3) 0.0431(12) Uani 1 1 d U . .
C19 C -0.0730(4) 0.9740(4) 0.9011(4) 0.0519(14) Uani 1 1 d DU . .
H19 H -0.1104 0.9181 0.8737 0.062 Uiso 1 1 calc R . .
C20 C -0.1033(4) 1.0414(4) 0.9394(4) 0.0571(15) Uani 1 1 d U . .
H20 H -0.1618 1.0291 0.9371 0.068 Uiso 1 1 calc R . .
C21 C -0.0451(5) 1.1248(4) 0.9796(4) 0.0571(15) Uani 1 1 d U . .
H21 H -0.0659 1.1672 1.0035 0.069 Uiso 1 1 calc R . .
C22 C 0.0420(4) 1.1457(4) 0.9848(3) 0.0500(13) Uani 1 1 d U . .
H22 H 0.0803 1.2013 1.0115 0.060 Uiso 1 1 calc R . .
C23 C 0.0708(4) 1.0803(4) 0.9485(3) 0.0434(12) Uani 1 1 d U . .
C24 C 0.1564(4) 1.0789(3) 0.9452(3) 0.0405(12) Uani 1 1 d U . .
C25 C 0.3060(4) 1.1440(3) 0.9778(3) 0.0431(12) Uani 1 1 d U . .
C26 C 0.3852(4) 1.2186(4) 1.0134(3) 0.0487(13) Uani 1 1 d U . .
C27 C 0.3985(5) 1.3040(4) 1.0538(4) 0.0597(16) Uani 1 1 d U . .
H27 H 0.3525 1.3232 1.0613 0.072 Uiso 1 1 calc R . .
C28 C 0.4842(5) 1.3591(4) 1.0823(4) 0.0642(17) Uani 1 1 d U . .
H28 H 0.4959 1.4165 1.1100 0.077 Uiso 1 1 calc R . .
C29 C 0.5526(5) 1.3307(4) 1.0705(4) 0.0608(16) Uani 1 1 d U . .
H29 H 0.6090 1.3698 1.0900 0.073 Uiso 1 1 calc R . .
C30 C 0.5397(4) 1.2461(4) 1.0305(3) 0.0507(14) Uani 1 1 d U . .
H30 H 0.5859 1.2271 1.0229 0.061 Uiso 1 1 calc R . .
C31 C 0.4536(4) 1.1906(4) 1.0022(3) 0.0450(12) Uani 1 1 d U . .
C32 C 0.4165(3) 1.0989(3) 0.9592(3) 0.0390(11) Uani 1 1 d U . .
C33 C 0.4275(4) 1.0669(3) 0.7738(3) 0.0399(11) Uani 1 1 d U . .
C34 C 0.4993(4) 1.0357(4) 0.7643(3) 0.0451(12) Uani 1 1 d U . .
C35 C 0.5896(4) 1.0763(4) 0.7930(4) 0.0561(15) Uani 1 1 d U . .
C36 C 0.6383(5) 1.0247(5) 0.7713(6) 0.083(3) Uani 1 1 d U . .
H36 H 0.6987 1.0486 0.7894 0.100 Uiso 1 1 calc R . .
C37 C 0.6015(5) 0.9397(5) 0.7242(6) 0.086(3) Uani 1 1 d U . .
H37 H 0.6382 0.9087 0.7124 0.103 Uiso 1 1 calc R . .
C38 C 0.5127(4) 0.8983(4) 0.6939(4) 0.0611(17) Uani 1 1 d U B .
C39 C 0.4620(4) 0.9493(4) 0.7170(3) 0.0450(12) Uani 1 1 d U . .
C40 C 0.3680(4) 0.9285(3) 0.7025(3) 0.0371(11) Uani 1 1 d U . .
C41 C 0.2277(4) 0.8317(3) 0.6489(3) 0.0400(12) Uani 1 1 d U . .
C42 C 0.1663(4) 0.7471(3) 0.6013(3) 0.0473(13) Uani 1 1 d U . .
C43 C 0.1790(5) 0.6691(4) 0.5654(4) 0.0579(16) Uani 1 1 d U . .
C44 C 0.1033(5) 0.6021(4) 0.5197(4) 0.075(2) Uani 1 1 d U . .
H44 H 0.1080 0.5497 0.4938 0.089 Uiso 1 1 calc R . .
C45 C 0.0229(5) 0.6086(4) 0.5105(5) 0.081(2) Uani 1 1 d DU C .
H45 H -0.0244 0.5616 0.4768 0.098 Uiso 1 1 calc R . .
C46 C 0.0077(5) 0.6830(4) 0.5496(4) 0.070(2) Uani 1 1 d DU . .
C47 C 0.0837(4) 0.7527(4) 0.5948(3) 0.0516(14) Uani 1 1 d U C .
C48 C 0.0962(4) 0.8392(3) 0.6438(3) 0.0447(13) Uani 1 1 d U . .
C49 C 0.0414(4) 0.9440(4) 0.7016(3) 0.0437(12) Uani 1 1 d U . .
C50 C -0.0294(4) 0.9740(4) 0.7181(4) 0.0487(13) Uani 1 1 d U C .
C51 C -0.1191(5) 0.9306(4) 0.6968(4) 0.0636(17) Uani 1 1 d U . .
C52 C -0.1667(5) 0.9814(5) 0.7227(6) 0.092(3) Uani 1 1 d U C .
H52 H -0.2267 0.9558 0.7108 0.110 Uiso 1 1 calc R . .
C53 C -0.1302(5) 1.0683(5) 0.7655(6) 0.088(3) Uani 1 1 d U . .
H53 H -0.1667 1.0984 0.7805 0.106 Uiso 1 1 calc R C .
C54 C -0.0426(5) 1.1114(4) 0.7864(4) 0.0602(16) Uani 1 1 d U C .
C55 C 0.0075(4) 1.0611(4) 0.7619(4) 0.0489(13) Uani 1 1 d U . .
C56 C 0.1008(4) 1.0825(4) 0.7735(3) 0.0458(13) Uani 1 1 d U C .
C57 C 0.2414(4) 1.1813(4) 0.8229(4) 0.0527(15) Uani 1 1 d U . .
C58 C 0.3042(5) 1.2687(4) 0.8609(4) 0.0660(19) Uani 1 1 d U F .
C59 C 0.2903(5) 1.3467(5) 0.8964(6) 0.100(3) Uani 1 1 d DU . .
C60 C 0.3671(6) 1.4193(5) 0.9216(6) 0.105(3) Uani 1 1 d U F .
H60 H 0.3627 1.4729 0.9426 0.126 Uiso 1 1 calc R . .
C61 C 0.4459(5) 1.4151(4) 0.9169(5) 0.083(2) Uani 1 1 d U . .
H61 H 0.4929 1.4658 0.9360 0.100 Uiso 1 1 calc R F .
C62 C 0.4604(5) 1.3392(4) 0.8852(4) 0.0597(15) Uani 1 1 d U F .
C63 C 0.3847(4) 1.2651(4) 0.8571(4) 0.0523(14) Uani 1 1 d U . .
C64 C 0.3732(4) 1.1753(3) 0.8193(3) 0.0424(12) Uani 1 1 d U F .
C65 C 0.6312(4) 1.1684(4) 0.8444(4) 0.0587(16) Uani 1 1 d U . .
H65A H 0.6182 1.1750 0.8906 0.070 Uiso 1 1 calc R . .
H65B H 0.6038 1.2009 0.8238 0.070 Uiso 1 1 calc R . .
C66 C 0.7298(5) 1.2082(5) 0.8612(5) 0.074(2) Uani 1 1 d U . .
H66A H 0.7580 1.1759 0.8816 0.089 Uiso 1 1 calc R . .
H66B H 0.7435 1.2034 0.8155 0.089 Uiso 1 1 calc R . .
C67 C 0.7670(6) 1.3005(5) 0.9143(5) 0.085(2) Uani 1 1 d U . .
H67A H 0.8226 1.3271 0.9085 0.102 Uiso 1 1 calc R . .
H67B H 0.7280 1.3298 0.9030 0.102 Uiso 1 1 calc R . .
C68 C 0.7791(6) 1.3093(6) 0.9918(6) 0.091(2) Uani 1 1 d U . .
H68A H 0.8250 1.2879 1.0048 0.109 Uiso 1 1 calc R . .
H68B H 0.7259 1.2733 0.9946 0.109 Uiso 1 1 calc R . .
C69 C 0.8015(7) 1.3993(6) 1.0491(6) 0.101(3) Uani 1 1 d U . .
H69A H 0.8515 1.4370 1.0437 0.121 Uiso 1 1 calc R . .
H69B H 0.7529 1.4190 1.0399 0.121 Uiso 1 1 calc R . .
C70 C 0.8212(9) 1.4047(8) 1.1250(7) 0.134(5) Uani 1 1 d U . .
H70A H 0.8338 1.4623 1.1588 0.201 Uiso 1 1 calc R . .
H70B H 0.8708 1.3876 1.1351 0.201 Uiso 1 1 calc R . .
H70C H 0.7720 1.3677 1.1307 0.201 Uiso 1 1 calc R . .
C71 C 0.4778(5) 0.8085(4) 0.6377(4) 0.0654(18) Uani 1 1 d DU . .
H71A H 0.5160 0.7786 0.6492 0.078 Uiso 1 1 calc R A 1
H71B H 0.4210 0.7804 0.6407 0.078 Uiso 1 1 calc R A 1
C72A C 0.4704(11) 0.8024(9) 0.5694(8) 0.055(3) Uiso 0.520(14) 1 d PU B 1
H72A H 0.4222 0.8208 0.5556 0.065 Uiso 0.520(14) 1 calc PR B 1
H72B H 0.4527 0.7421 0.5383 0.065 Uiso 0.520(14) 1 calc PR B 1
C73A C 0.5414(12) 0.8457(11) 0.5486(9) 0.072(4) Uiso 0.520(14) 1 d PU B 1
H73A H 0.5890 0.8249 0.5582 0.086 Uiso 0.520(14) 1 calc PR B 1
H73B H 0.5617 0.9059 0.5802 0.086 Uiso 0.520(14) 1 calc PR B 1
C74A C 0.5210(14) 0.8360(12) 0.4682(11) 0.086(5) Uiso 0.520(14) 1 d PU B 1
H74A H 0.5028 0.7759 0.4366 0.103 Uiso 0.520(14) 1 calc PR B 1
H74B H 0.5743 0.8646 0.4603 0.103 Uiso 0.520(14) 1 calc PR B 1
C75A C 0.4496(13) 0.8716(13) 0.4435(10) 0.082(5) Uiso 0.520(14) 1 d PU B 1
H75A H 0.3942 0.8373 0.4443 0.098 Uiso 0.520(14) 1 calc PR B 1
H75B H 0.4634 0.9292 0.4792 0.098 Uiso 0.520(14) 1 calc PR B 1
C76A C 0.4396(15) 0.8730(14) 0.3694(11) 0.102(6) Uiso 0.520(14) 1 d PU B 1
H76A H 0.3959 0.8974 0.3595 0.153 Uiso 0.520(14) 1 calc PR B 1
H76B H 0.4222 0.8158 0.3330 0.153 Uiso 0.520(14) 1 calc PR B 1
H76C H 0.4940 0.9065 0.3677 0.153 Uiso 0.520(14) 1 calc PR B 1
C72B C 0.4378(11) 0.8004(9) 0.5515(8) 0.050(3) Uiso 0.480(14) 1 d PDU B 2
H72C H 0.4138 0.7403 0.5189 0.060 Uiso 0.480(14) 1 calc PR B 2
H72D H 0.3899 0.8222 0.5510 0.060 Uiso 0.480(14) 1 calc PR B 2
C73B C 0.4997(13) 0.8449(12) 0.5199(11) 0.079(5) Uiso 0.480(14) 1 d PDU B 2
H73C H 0.5504 0.8274 0.5251 0.095 Uiso 0.480(14) 1 calc PR B 2
H73D H 0.5191 0.9057 0.5496 0.095 Uiso 0.480(14) 1 calc PR B 2
C74B C 0.4657(15) 0.8302(15) 0.4398(12) 0.087(5) Uiso 0.480(14) 1 d PU B 2
H74C H 0.4429 0.7694 0.4100 0.105 Uiso 0.480(14) 1 calc PR B 2
H74D H 0.5139 0.8552 0.4240 0.105 Uiso 0.480(14) 1 calc PR B 2
C75B C 0.3906(15) 0.8699(13) 0.4251(11) 0.088(6) Uiso 0.480(14) 1 d PU B 2
H75C H 0.3399 0.8408 0.4359 0.105 Uiso 0.480(14) 1 calc PR B 2
H75D H 0.4112 0.9296 0.4582 0.105 Uiso 0.480(14) 1 calc PR B 2
C76B C 0.3646(18) 0.8617(16) 0.3460(13) 0.110(7) Uiso 0.480(14) 1 d PU B 2
H76D H 0.3210 0.8874 0.3400 0.164 Uiso 0.480(14) 1 calc PR B 2
H76E H 0.3416 0.8025 0.3131 0.164 Uiso 0.480(14) 1 calc PR B 2
H76F H 0.4147 0.8901 0.3349 0.164 Uiso 0.480(14) 1 calc PR B 2
C77 C 0.2664(5) 0.6603(4) 0.5776(4) 0.0633(17) Uani 1 1 d U . .
H77A H 0.2951 0.6857 0.6302 0.076 Uiso 1 1 calc R . .
H77B H 0.3007 0.6926 0.5556 0.076 Uiso 1 1 calc R . .
C78 C 0.2667(6) 0.5695(5) 0.5468(5) 0.078(2) Uani 1 1 d U . .
H78A H 0.2266 0.5348 0.5633 0.093 Uiso 1 1 calc R . .
H78B H 0.2463 0.5463 0.4934 0.093 Uiso 1 1 calc R . .
C79 C 0.3563(6) 0.5646(6) 0.5704(6) 0.089(2) Uani 1 1 d U . .
H79A H 0.3751 0.5831 0.6235 0.107 Uiso 1 1 calc R . .
H79B H 0.3977 0.6021 0.5570 0.107 Uiso 1 1 calc R . .
C80 C 0.3537(7) 0.4720(6) 0.5326(6) 0.098(3) Uani 1 1 d DU . .
H80A H 0.3058 0.4340 0.5399 0.117 Uiso 1 1 calc R . .
H80B H 0.3427 0.4569 0.4801 0.117 Uiso 1 1 calc R . .
C81 C 0.4335(8) 0.4593(7) 0.5603(7) 0.120(4) Uani 1 1 d DU . .
H81A H 0.4433 0.4712 0.6123 0.144 Uiso 1 1 calc R . .
H81B H 0.4821 0.4985 0.5550 0.144 Uiso 1 1 calc R . .
C82 C 0.4285(12) 0.3652(8) 0.5174(10) 0.173(7) Uani 1 1 d U . .
H82A H 0.4813 0.3577 0.5375 0.260 Uiso 1 1 calc R . .
H82B H 0.4213 0.3542 0.4663 0.260 Uiso 1 1 calc R . .
H82C H 0.3799 0.3263 0.5221 0.260 Uiso 1 1 calc R . .
C83A C -0.0789(8) 0.6892(7) 0.5269(7) 0.042(3) Uiso 0.510(12) 1 d PU C 3
H83A H -0.0938 0.7151 0.5716 0.050 Uiso 0.510(12) 1 calc PR C 3
H83B H -0.1200 0.6313 0.5016 0.050 Uiso 0.510(12) 1 calc PR C 3
C84A C -0.0963(9) 0.7370(9) 0.4782(7) 0.055(3) Uiso 0.510(12) 1 d PU C 3
H84A H -0.1545 0.7397 0.4743 0.066 Uiso 0.510(12) 1 calc PR C 3
H84B H -0.0556 0.7951 0.5022 0.066 Uiso 0.510(12) 1 calc PR C 3
C85A C -0.0887(11) 0.6977(10) 0.4019(9) 0.072(4) Uiso 0.510(12) 1 d PU C 3
H85A H -0.0897 0.7383 0.3796 0.087 Uiso 0.510(12) 1 calc PR C 3
H85B H -0.0315 0.6922 0.4070 0.087 Uiso 0.510(12) 1 calc PR C 3
C86A C -0.1540(13) 0.6129(12) 0.3480(11) 0.085(5) Uiso 0.510(12) 1 d PU C 3
H86A H -0.1611 0.5734 0.3718 0.102 Uiso 0.510(12) 1 calc PR C 3
H86B H -0.1318 0.5905 0.3069 0.102 Uiso 0.510(12) 1 calc PR C 3
C87A C -0.2422(18) 0.6186(18) 0.3189(16) 0.120(7) Uiso 0.510(12) 1 d PU C 3
H87A H -0.2362 0.6586 0.2955 0.144 Uiso 0.510(12) 1 calc PR C 3
H87B H -0.2667 0.6382 0.3591 0.144 Uiso 0.510(12) 1 calc PR C 3
C83B C -0.0877(10) 0.6788(10) 0.5534(9) 0.060(4) Uiso 0.490(12) 1 d PU C 4
H83C H -0.1218 0.6224 0.5477 0.072 Uiso 0.490(12) 1 calc PR C 4
H83D H -0.0860 0.7202 0.6002 0.072 Uiso 0.490(12) 1 calc PR C 4
C84B C -0.1267(12) 0.6994(11) 0.4901(9) 0.071(4) Uiso 0.490(12) 1 d PU C 4
H84C H -0.1818 0.7062 0.4946 0.085 Uiso 0.490(12) 1 calc PR C 4
H84D H -0.0881 0.7534 0.4947 0.085 Uiso 0.490(12) 1 calc PR C 4
C85B C -0.1414(13) 0.6337(13) 0.4155(10) 0.085(5) Uiso 0.490(12) 1 d PU C 4
H85C H -0.0855 0.6377 0.4061 0.102 Uiso 0.490(12) 1 calc PR C 4
H85D H -0.1661 0.5778 0.4154 0.102 Uiso 0.490(12) 1 calc PR C 4
C86B C -0.1957(16) 0.6400(14) 0.3582(12) 0.089(5) Uiso 0.490(12) 1 d PU C 4
H86C H -0.1745 0.6980 0.3617 0.106 Uiso 0.490(12) 1 calc PR C 4
H86D H -0.2533 0.6298 0.3648 0.106 Uiso 0.490(12) 1 calc PR C 4
C87B C -0.2037(17) 0.5794(17) 0.2811(14) 0.115(7) Uiso 0.490(12) 1 d PU C 4
H87C H -0.1673 0.5445 0.2813 0.138 Uiso 0.490(12) 1 calc PR C 4
H87D H -0.1920 0.6087 0.2491 0.138 Uiso 0.490(12) 1 calc PR C 4
C88 C -0.3033(14) 0.5275(13) 0.2617(11) 0.210(8) Uani 1 1 d U . .
H88A H -0.3593 0.5296 0.2418 0.314 Uiso 0.510(12) 1 calc PR C 3
H88B H -0.3099 0.4887 0.2856 0.314 Uiso 0.510(12) 1 calc PR C 3
H88C H -0.2782 0.5083 0.2226 0.314 Uiso 0.510(12) 1 calc PR C 3
H88D H -0.2723 0.4881 0.2582 0.314 Uiso 0.490(12) 1 calc PR C 3
H88E H -0.3217 0.5291 0.2144 0.314 Uiso 0.490(12) 1 calc PR C 3
H88F H -0.3534 0.5094 0.2774 0.314 Uiso 0.490(12) 1 calc PR C 3
C89 C -0.1613(5) 0.8372(5) 0.6494(5) 0.076(2) Uani 1 1 d U C .
H89A H -0.1634 0.8304 0.5993 0.091 Uiso 1 1 calc R D 9
H89B H -0.1218 0.8097 0.6635 0.091 Uiso 1 1 calc R D 9
C90A C -0.2455(10) 0.7888(10) 0.6470(9) 0.083(4) Uiso 0.579(12) 1 d PU C 9
H90A H -0.2856 0.8108 0.6248 0.099 Uiso 0.579(12) 1 calc PR C 9
H90B H -0.2573 0.7314 0.6117 0.099 Uiso 0.579(12) 1 calc PR C 9
C91A C -0.2708(12) 0.7799(11) 0.7037(10) 0.078(4) Uiso 0.579(12) 1 d PU C 9
H91A H -0.3322 0.7457 0.6847 0.094 Uiso 0.579(12) 1 calc PR C 9
H91B H -0.2665 0.8361 0.7368 0.094 Uiso 0.579(12) 1 calc PR C 9
C92A C -0.2278(15) 0.7424(15) 0.7502(12) 0.112(6) Uiso 0.579(12) 1 d PU C 9
H92A H -0.2350 0.6855 0.7165 0.134 Uiso 0.579(12) 1 calc PR C 9
H92B H -0.1661 0.7747 0.7656 0.134 Uiso 0.579(12) 1 calc PR C 9
C93A C -0.2440(10) 0.7345(11) 0.8064(9) 0.075(4) Uiso 0.579(12) 1 d PU C 9
H93A H -0.3066 0.7198 0.7973 0.091 Uiso 0.579(12) 1 calc PR C 9
H93B H -0.2179 0.7908 0.8462 0.091 Uiso 0.579(12) 1 calc PR C 9
C90B C -0.1826(12) 0.7843(11) 0.6861(10) 0.063(4) Uiso 0.421(12) 1 d PU C 10
H90C H -0.1279 0.7864 0.7147 0.076 Uiso 0.421(12) 1 calc PR C 10
H90D H -0.2100 0.7267 0.6485 0.076 Uiso 0.421(12) 1 calc PR C 10
C91B C -0.2402(14) 0.7956(12) 0.7379(12) 0.064(4) Uiso 0.421(12) 1 d PU C 10
H91C H -0.2783 0.8253 0.7256 0.077 Uiso 0.421(12) 1 calc PR C 10
H91D H -0.2047 0.8282 0.7887 0.077 Uiso 0.421(12) 1 calc PR C 10
C92B C -0.2979(17) 0.6983(16) 0.7258(14) 0.091(6) Uiso 0.421(12) 1 d PU C 10
H92C H -0.3579 0.6956 0.7203 0.109 Uiso 0.421(12) 1 calc PR C 10
H92D H -0.2962 0.6592 0.6793 0.109 Uiso 0.421(12) 1 calc PR C 10
C93B C -0.280(2) 0.673(2) 0.769(2) 0.129(8) Uiso 0.421(12) 1 d PU C 10
H93C H -0.2937 0.6141 0.7354 0.155 Uiso 0.421(12) 1 calc PR C 10
H93D H -0.3304 0.6719 0.7868 0.155 Uiso 0.421(12) 1 calc PR C 10
C94 C -0.2180(13) 0.6722(11) 0.8370(8) 0.163(5) Uani 1 1 d U . .
H94A H -0.2363 0.6767 0.8803 0.245 Uiso 0.579(12) 1 calc PR C 9
H94B H -0.1559 0.6863 0.8492 0.245 Uiso 0.579(12) 1 calc PR C 9
H94C H -0.2455 0.6149 0.8003 0.245 Uiso 0.579(12) 1 calc PR C 9
H94D H -0.1889 0.6419 0.8063 0.245 Uiso 0.421(12) 1 calc PR C 9
H94E H -0.2693 0.6323 0.8373 0.245 Uiso 0.421(12) 1 calc PR C 9
H94F H -0.1797 0.7037 0.8862 0.245 Uiso 0.421(12) 1 calc PR C 9
C95 C -0.0082(5) 1.2065(5) 0.8291(4) 0.0630(17) Uiso 1 1 d U . .
H95A H 0.0489 1.2229 0.8628 0.076 Uiso 1 1 calc R C .
H95B H -0.0464 1.2226 0.8582 0.076 Uiso 1 1 calc R . .
C96 C -0.0014(5) 1.2539(5) 0.7793(4) 0.071(2) Uiso 1 1 d U C .
H96A H 0.0250 1.2297 0.7420 0.086 Uiso 1 1 calc R E 7
H96B H 0.0331 1.3137 0.8074 0.086 Uiso 1 1 calc R E 7
C97A C -0.0966(8) 1.2430(8) 0.7437(7) 0.062(3) Uiso 0.582(14) 1 d PU C 7
H97A H -0.1305 1.1828 0.7173 0.074 Uiso 0.582(14) 1 calc PR C 7
H97B H -0.1221 1.2671 0.7819 0.074 Uiso 0.582(14) 1 calc PR C 7
C98A C -0.0997(11) 1.2865(11) 0.6917(9) 0.088(5) Uiso 0.582(14) 1 d PU C 7
H98A H -0.0721 1.2639 0.6546 0.106 Uiso 0.582(14) 1 calc PR C 7
H98B H -0.0676 1.3470 0.7185 0.106 Uiso 0.582(14) 1 calc PR C 7
C99A C -0.1940(14) 1.2728(14) 0.6541(12) 0.112(6) Uiso 0.582(14) 1 d PU C 7
H99A H -0.2268 1.2127 0.6254 0.135 Uiso 0.582(14) 1 calc PR C 7
H99B H -0.2226 1.2958 0.6901 0.135 Uiso 0.582(14) 1 calc PR C 7
C97B C -0.0705(14) 1.2390(14) 0.7080(12) 0.075(5) Uiso 0.418(14) 1 d PU C 8
H97C H -0.0929 1.1783 0.6775 0.090 Uiso 0.418(14) 1 calc PR C 8
H97D H -0.1186 1.2542 0.7228 0.090 Uiso 0.418(14) 1 calc PR C 8
C98B C -0.0438(17) 1.2850(16) 0.6594(13) 0.094(7) Uiso 0.418(14) 1 d PU C 8
H98C H 0.0013 1.2667 0.6413 0.113 Uiso 0.418(14) 1 calc PR C 8
H98D H -0.0178 1.3455 0.6902 0.113 Uiso 0.418(14) 1 calc PR C 8
C99B C -0.115(2) 1.273(2) 0.5933(16) 0.116(9) Uiso 0.418(14) 1 d PU C 8
H99C H -0.1457 1.2122 0.5661 0.139 Uiso 0.418(14) 1 calc PR C 8
H99D H -0.0865 1.2931 0.5613 0.139 Uiso 0.418(14) 1 calc PR C 8
C100 C -0.1857(12) 1.3180(12) 0.6081(10) 0.172(6) Uiso 1 1 d U . .
H10A H -0.2425 1.3101 0.5798 0.257 Uiso 0.582(14) 1 calc PR C 7
H10B H -0.1535 1.2968 0.5754 0.257 Uiso 0.582(14) 1 calc PR C 7
H10C H -0.1554 1.3775 0.6379 0.257 Uiso 0.582(14) 1 calc PR C 7
H10X H -0.1251 1.3462 0.6156 0.257 Uiso 0.418(14) 1 calc PR C 7
H10Y H -0.2141 1.3595 0.6200 0.257 Uiso 0.418(14) 1 calc PR C 7
H10Z H -0.2122 1.2788 0.5575 0.257 Uiso 0.418(14) 1 calc PR C 7
C11A C 0.2081(8) 1.3607(8) 0.8928(7) 0.050(4) Uiso 0.54(2) 1 d PU F 5
H11A H 0.1613 1.3132 0.8531 0.060 Uiso 0.54(2) 1 calc PR F 5
H11B H 0.2105 1.4127 0.8860 0.060 Uiso 0.54(2) 1 calc PR F 5
C12A C 0.1960(12) 1.3678(14) 0.9683(11) 0.080(5) Uiso 0.54(2) 1 d PU F 5
H12A H 0.2516 1.4047 1.0044 0.096 Uiso 0.54(2) 1 calc PR F 5
H12B H 0.1867 1.3115 0.9685 0.096 Uiso 0.54(2) 1 calc PR F 5
C11B C 0.2084(12) 1.3453(14) 0.9301(12) 0.080(6) Uiso 0.46(2) 1 d PDU F 6
H11C H 0.1618 1.3452 0.8934 0.095 Uiso 0.46(2) 1 calc PR F 6
H11D H 0.1889 1.2908 0.9339 0.095 Uiso 0.46(2) 1 calc PR F 6
C12B C 0.2152(15) 1.4124(17) 1.0027(14) 0.091(6) Uiso 0.46(2) 1 d PU F 6
H12C H 0.2453 1.4035 1.0437 0.109 Uiso 0.46(2) 1 calc PR F 6
H12D H 0.2454 1.4692 1.0066 0.109 Uiso 0.46(2) 1 calc PR F 6
C103 C 0.1239(8) 1.3999(8) 0.9998(9) 0.132(4) Uani 1 1 d U . .
H10D H 0.1023 1.4253 0.9680 0.159 Uiso 1 1 calc R F 5
H10E H 0.0766 1.3483 0.9895 0.159 Uiso 1 1 calc R F 5
C104 C 0.1331(9) 1.4623(11) 1.0805(9) 0.150(4) Uani 1 1 d U F .
H10F H 0.1594 1.4427 1.1155 0.180 Uiso 1 1 calc R . .
H10G H 0.1718 1.5188 1.0907 0.180 Uiso 1 1 calc R . .
C105 C 0.0499(11) 1.4677(12) 1.0910(10) 0.187(7) Uani 1 1 d DU . .
H10H H 0.0230 1.4872 1.0563 0.224 Uiso 1 1 calc R F .
H10I H 0.0112 1.4118 1.0823 0.224 Uiso 1 1 calc R . .
C106 C 0.0642(15) 1.5264(13) 1.1652(11) 0.221(9) Uani 1 1 d DU F .
H10J H 0.0100 1.5322 1.1717 0.332 Uiso 1 1 calc R . .
H10K H 0.1044 1.5809 1.1741 0.332 Uiso 1 1 calc R . .
H10L H 0.0879 1.5051 1.1993 0.332 Uiso 1 1 calc R . .
C107 C 0.5485(4) 1.3396(4) 0.8800(4) 0.0582(15) Uani 1 1 d U . .
H10M H 0.5584 1.2914 0.8883 0.070 Uiso 1 1 calc R F .
H10N H 0.5916 1.3911 0.9188 0.070 Uiso 1 1 calc R . .
C108 C 0.5616(6) 1.3350(5) 0.8064(5) 0.078(2) Uani 1 1 d U F .
H10O H 0.6181 1.3297 0.8052 0.093 Uiso 1 1 calc R . .
H10P H 0.5176 1.2842 0.7677 0.093 Uiso 1 1 calc R . .
C109 C 0.5567(10) 1.4106(7) 0.7911(6) 0.118(4) Uani 1 1 d U . .
H10Q H 0.5010 1.4165 0.7946 0.141 Uiso 1 1 calc R F .
H10R H 0.6015 1.4608 0.8299 0.141 Uiso 1 1 calc R . .
C110 C 0.5664(12) 1.4109(10) 0.7193(8) 0.154(5) Uani 1 1 d DU F .
H11E H 0.5247 1.3590 0.6799 0.184 Uiso 1 1 calc R . .
H11F H 0.5530 1.4587 0.7132 0.184 Uiso 1 1 calc R . .
C111 C 0.6537(13) 1.4168(12) 0.7128(9) 0.170(6) Uani 1 1 d DU . .
H11G H 0.6617 1.3627 0.7064 0.204 Uiso 1 1 calc R F .
H11H H 0.6962 1.4600 0.7582 0.204 Uiso 1 1 calc R . .
C112 C 0.6714(15) 1.4408(13) 0.6435(10) 0.209(9) Uani 1 1 d U F .
H11I H 0.7291 1.4427 0.6410 0.314 Uiso 1 1 calc R . .
H11J H 0.6660 1.4954 0.6506 0.314 Uiso 1 1 calc R . .
H11K H 0.6296 1.3982 0.5984 0.314 Uiso 1 1 calc R . .
C113 C 0.2588(4) 0.8690(4) 0.9732(4) 0.0530(15) Uani 1 1 d . . .
H11O H 0.2093 0.8206 0.9393 0.079 Uiso 1 1 calc R . .
H11P H 0.2594 0.8763 1.0227 0.079 Uiso 1 1 calc R . .
H11Q H 0.3112 0.8601 0.9645 0.079 Uiso 1 1 calc R . .
C114 C 0.1105(9) 1.1043(11) 0.6153(11) 0.177(8) Uani 1 1 d . . .
H11L H 0.1195 1.1425 0.6650 0.266 Uiso 1 1 calc R . .
H11M H 0.0605 1.0545 0.6014 0.266 Uiso 1 1 calc R . .
H11N H 0.1012 1.1324 0.5829 0.266 Uiso 1 1 calc R . .
C115 C 0.3064(9) 1.1760(6) 0.6398(6) 0.111(4) Uani 1 1 d . . .
H12E H 0.3584 1.1624 0.6371 0.167 Uiso 1 1 calc R . .
H12F H 0.3134 1.2125 0.6896 0.167 Uiso 1 1 calc R . .
H12G H 0.2959 1.2046 0.6080 0.167 Uiso 1 1 calc R . .
C116 C 0.1938(13) 1.0013(9) 0.5153(6) 0.155(5) Uani 1 1 d U . .
C117 C 0.1168(13) 0.9208(8) 0.4949(8) 0.215(8) Uani 1 1 d U . .
H12K H 0.0642 0.9343 0.4920 0.322 Uiso 1 1 calc R . .
H12L H 0.1251 0.8983 0.5318 0.322 Uiso 1 1 calc R . .
H12M H 0.1125 0.8792 0.4480 0.322 Uiso 1 1 calc R . .
C118 C 0.1830(17) 1.0453(12) 0.4600(8) 0.242(10) Uani 1 1 d U . .
H12N H 0.2319 1.0968 0.4765 0.364 Uiso 1 1 calc R . .
H12O H 0.1304 1.0586 0.4577 0.364 Uiso 1 1 calc R . .
H12P H 0.1802 1.0074 0.4119 0.364 Uiso 1 1 calc R . .
C119 C 0.2868(16) 0.9807(11) 0.5201(10) 0.195(6) Uani 1 1 d U . .
H19H H 0.3344 1.0327 0.5346 0.293 Uiso 1 1 calc R . .
H19I H 0.2840 0.9411 0.4728 0.293 Uiso 1 1 calc R . .
H19J H 0.2955 0.9566 0.5557 0.293 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
Si1 O2 1.654(4) . ?
Si1 O1 1.710(4) . ?
Si1 N7 1.919(4) . ?
Si1 N5 1.921(5) . ?
Si1 N1 1.928(4) . ?
Si1 N3 1.932(4) . ?
Si2 O2 1.653(4) . ?
Si2 O3 1.680(4) . ?
Si2 N11 1.932(4) . ?
Si2 N13 1.934(5) . ?
Si2 N9 1.937(5) . ?
Si2 N15 1.937(5) . ?
Si3 O3 1.576(4) . ?
Si3 C116 1.811(14) . ?
Si3 C114 1.875(14) . ?
Si3 C115 1.930(11) . ?
O1 C113 1.390(7) . ?
N1 C1 1.375(7) . ?
N1 C8 1.385(7) . ?
N2 C8 1.316(7) . ?
N2 C9 1.324(7) . ?
N3 C9 1.373(7) . ?
N3 C16 1.414(7) . ?
N4 C16 1.260(7) . ?
N4 C17 1.324(7) . ?
N5 C17 1.376(7) . ?
N5 C24 1.384(7) . ?
N6 C25 1.318(8) . ?
N6 C24 1.331(7) . ?
N7 C25 1.377(7) . ?
N7 C32 1.383(7) . ?
N8 C32 1.319(7) . ?
N8 C1 1.321(7) . ?
N9 C33 1.375(7) . ?
N9 C40 1.384(7) . ?
N10 C40 1.308(7) . ?
N10 C41 1.323(7) . ?
N11 C48 1.370(7) . ?
N11 C41 1.376(7) . ?
N12 C49 1.317(7) . ?
N12 C48 1.333(8) . ?
N13 C56 1.370(7) . ?
N13 C49 1.385(7) . ?
N14 C57 1.312(8) . ?
N14 C56 1.336(8) . ?
N15 C57 1.374(7) . ?
N15 C64 1.388(7) . ?
N16 C64 1.313(8) . ?
N16 C33 1.318(7) . ?
C1 C2 1.450(8) . ?
C2 C7 1.386(8) . ?
C2 C3 1.392(8) . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.441(8) . ?
C9 C10 1.446(8) . ?
C10 C15 1.378(9) . ?
C10 C11 1.404(8) . ?
C11 C12 1.374(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.487(8) . ?
C17 C18 1.452(8) . ?
C18 C19 1.352(8) . ?
C18 C23 1.385(8) . ?
C19 C20 1.451(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.442(8) . ?
C25 C26 1.458(8) . ?
C26 C31 1.377(9) . ?
C26 C27 1.392(8) . ?
C27 C28 1.387(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.455(8) . ?
C33 C34 1.453(8) . ?
C34 C39 1.399(8) . ?
C34 C35 1.399(9) . ?
C35 C36 1.384(10) . ?
C35 C65 1.497(9) . ?
C36 C37 1.380(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.410(8) . ?
C38 C71 1.494(9) . ?
C39 C40 1.459(8) . ?
C41 C42 1.451(7) . ?
C42 C47 1.387(9) . ?
C42 C43 1.418(8) . ?
C43 C44 1.388(10) . ?
C43 C77 1.486(10) . ?
C44 C45 1.356(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.403(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.406(9) . ?
C46 C83A 1.474(13) . ?
C46 C83B 1.585(17) . ?
C47 C48 1.454(8) . ?
C49 C50 1.456(8) . ?
C50 C55 1.394(9) . ?
C50 C51 1.398(9) . ?
C51 C52 1.380(11) . ?
C51 C89 1.499(10) . ?
C52 C53 1.387(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.368(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.401(9) . ?
C54 C95 1.503(10) . ?
C55 C56 1.453(9) . ?
C57 C58 1.471(8) . ?
C58 C63 1.369(10) . ?
C58 C59 1.426(9) . ?
C59 C60 1.423(12) . ?
C59 C11A 1.443(14) . ?
C59 C11B 1.625(19) . ?
C60 C61 1.347(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.386(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.423(9) . ?
C62 C107 1.484(10) . ?
C63 C64 1.459(7) . ?
C65 C66 1.531(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.506(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.488(13) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.522(13) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.472(15) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72A 1.324(16) . ?
C71 C72B 1.688(15) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72A C73A 1.44(2) . ?
C72A H72A 0.9700 . ?
C72A H72B 0.9700 . ?
C73A C74A 1.53(2) . ?
C73A H73A 0.9700 . ?
C73A H73B 0.9700 . ?
C74A C75A 1.56(3) . ?
C74A H74A 0.9700 . ?
C74A H74B 0.9700 . ?
C75A C76A 1.48(3) . ?
C75A H75A 0.9700 . ?
C75A H75B 0.9700 . ?
C76A H76A 0.9600 . ?
C76A H76B 0.9600 . ?
C76A H76C 0.9600 . ?
C72B C73B 1.497(19) . ?
C72B H72C 0.9700 . ?
C72B H72D 0.9700 . ?
C73B C74B 1.52(3) . ?
C73B H73C 0.9700 . ?
C73B H73D 0.9700 . ?
C74B C75B 1.61(3) . ?
C74B H74C 0.9700 . ?
C74B H74D 0.9700 . ?
C75B C76B 1.52(3) . ?
C75B H75C 0.9700 . ?
C75B H75D 0.9700 . ?
C76B H76D 0.9600 . ?
C76B H76E 0.9600 . ?
C76B H76F 0.9600 . ?
C77 C78 1.519(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.514(12) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.544(12) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.446(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.571(14) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83A C84A 1.535(18) . ?
C83A H83A 0.9700 . ?
C83A H83B 0.9700 . ?
C84A C85A 1.50(2) . ?
C84A H84A 0.9700 . ?
C84A H84B 0.9700 . ?
C85A C86A 1.50(2) . ?
C85A H85A 0.9700 . ?
C85A H85B 0.9700 . ?
C86A C87A 1.52(3) . ?
C86A H86A 0.9700 . ?
C86A H86B 0.9700 . ?
C87A C88 1.57(3) . ?
C87A H87A 0.9700 . ?
C87A H87B 0.9700 . ?
C83B C84B 1.52(2) . ?
C83B H83C 0.9700 . ?
C83B H83D 0.9700 . ?
C84B C85B 1.49(2) . ?
C84B H84C 0.9700 . ?
C84B H84D 0.9700 . ?
C85B C86B 1.39(3) . ?
C85B H85C 0.9700 . ?
C85B H85D 0.9700 . ?
C86B C87B 1.52(3) . ?
C86B H86C 0.9700 . ?
C86B H86D 0.9700 . ?
C87B C88 1.58(3) . ?
C87B H87C 0.9700 . ?
C87B H87D 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C88 H88D 0.9600 . ?
C88 H88E 0.9600 . ?
C88 H88F 0.9600 . ?
C89 C90B 1.391(18) . ?
C89 C90A 1.422(17) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90A C91A 1.33(2) . ?
C90A H90A 0.9700 . ?
C90A H90B 0.9700 . ?
C91A C92A 1.50(3) . ?
C91A H91A 0.9700 . ?
C91A H91B 0.9700 . ?
C92A C93A 1.25(2) . ?
C92A H92A 0.9700 . ?
C92A H92B 0.9700 . ?
C93A C94 1.55(2) . ?
C93A H93A 0.9700 . ?
C93A H93B 0.9700 . ?
C90B C91B 1.54(3) . ?
C90B H90C 0.9700 . ?
C90B H90D 0.9700 . ?
C91B C92B 1.66(3) . ?
C91B H91C 0.9700 . ?
C91B H91D 0.9700 . ?
C92B C93B 1.13(3) . ?
C92B H92C 0.9700 . ?
C92B H92D 0.9700 . ?
C93B C94 1.57(4) . ?
C93B H93C 0.9700 . ?
C93B H93D 0.9700 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C94 H94D 0.9600 . ?
C94 H94E 0.9600 . ?
C94 H94F 0.9600 . ?
C95 C96 1.513(10) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97A 1.547(14) . ?
C96 C97B 1.57(2) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97A C98A 1.50(2) . ?
C97A H97A 0.9700 . ?
C97A H97B 0.9700 . ?
C98A C99A 1.53(2) . ?
C98A H98A 0.9700 . ?
C98A H98B 0.9700 . ?
C99A C100 1.42(2) . ?
C99A H99A 0.9700 . ?
C99A H99B 0.9700 . ?
C97B C98B 1.53(3) . ?
C97B H97C 0.9700 . ?
C97B H97D 0.9700 . ?
C98B C99B 1.53(4) . ?
C98B H98C 0.9700 . ?
C98B H98D 0.9700 . ?
C99B C100 1.60(3) . ?
C99B H99C 0.9700 . ?
C99B H99D 0.9700 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 H10X 0.9600 . ?
C100 H10Y 0.9600 . ?
C100 H10Z 0.9600 . ?
C11A C12A 1.54(2) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C103 1.59(2) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C11B C12B 1.50(3) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C103 1.46(2) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C103 C104 1.58(2) . ?
C103 H10D 0.9700 . ?
C103 H10E 0.9700 . ?
C104 C105 1.46(2) . ?
C104 H10F 0.9700 . ?
C104 H10G 0.9700 . ?
C105 C106 1.440(18) . ?
C105 H10H 0.9700 . ?
C105 H10I 0.9700 . ?
C106 H10J 0.9600 . ?
C106 H10K 0.9600 . ?
C106 H10L 0.9600 . ?
C107 C108 1.515(11) . ?
C107 H10M 0.9700 . ?
C107 H10N 0.9700 . ?
C108 C109 1.490(12) . ?
C108 H10O 0.9700 . ?
C108 H10P 0.9700 . ?
C109 C110 1.485(16) . ?
C109 H10Q 0.9700 . ?
C109 H10R 0.9700 . ?
C110 C111 1.458(18) . ?
C110 H11E 0.9700 . ?
C110 H11F 0.9700 . ?
C111 C112 1.64(2) . ?
C111 H11G 0.9700 . ?
C111 H11H 0.9700 . ?
C112 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
C112 H11K 0.9600 . ?
C113 H11O 0.9600 . ?
C113 H11P 0.9600 . ?
C113 H11Q 0.9600 . ?
C114 H11L 0.9600 . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C115 H12E 0.9600 . ?
C115 H12F 0.9600 . ?
C115 H12G 0.9600 . ?
C116 C117 1.52(2) . ?
C116 C118 1.572(17) . ?
C116 C119 1.67(3) . ?
C117 H12K 0.9600 . ?
C117 H12L 0.9600 . ?
C117 H12M 0.9600 . ?
C118 H12N 0.9600 . ?
C118 H12O 0.9600 . ?
C118 H12P 0.9600 . ?
C119 H19H 0.9600 . ?
C119 H19I 0.9600 . ?
C119 H19J 0.9600 . ?
