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#$Date: 2016-03-26 01:33:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180108 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100663.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_7100663
loop_
_publ_author_name
'J. Sauvage'
'Fabien Durola'
'Oliver S. Wenger'
_publ_section_title
;
Sterically non Hindering Endocyclic Ligands of the
Bi-isoquinoline Family
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513222c
_journal_year                    2006
_chemical_formula_moiety         'C96 H72 F12 Fe N6 O6 P2'
_chemical_formula_sum            'C96 H72 F12 Fe N6 O6 P2'
_chemical_formula_weight         1751.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3621(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4180(3)
_cell_length_b                   34.4150(6)
_cell_length_c                   17.0120(4)
_cell_measurement_temperature    173(2)
_cell_volume                     8088.0(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.438
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe1 Fe 0.455620(16) 0.140592(7) 0.685950(15) 0.02443(6) Uani 1 1 d . . .
P1 P 0.33417(4) -0.041406(19) 0.88999(4) 0.05125(15) Uani 1 1 d . . .
P2 P 0.15525(4) 0.144660(16) 0.20975(4) 0.04340(13) Uani 1 1 d . . .
F1 F 0.33291(10) -0.00463(4) 0.83241(8) 0.0650(4) Uani 1 1 d . . .
F2 F 0.33794(12) -0.07780(5) 0.94934(11) 0.0836(5) Uani 1 1 d . . .
F3 F 0.44805(10) -0.03655(5) 0.94514(9) 0.0743(4) Uani 1 1 d . . .
F4 F 0.22159(11) -0.04549(6) 0.83284(13) 0.1048(6) Uani 1 1 d . . .
F5 F 0.31769(12) -0.01372(5) 0.95662(10) 0.0865(5) Uani 1 1 d . . .
F6 F 0.35201(14) -0.06915(5) 0.82410(10) 0.0915(5) Uani 1 1 d . . .
F7 F 0.13892(13) 0.18625(4) 0.16466(11) 0.0851(5) Uani 1 1 d . . .
F8 F 0.17120(12) 0.10344(4) 0.25551(9) 0.0756(4) Uani 1 1 d . . .
F9 F 0.09335(11) 0.12515(4) 0.11783(8) 0.0747(4) Uani 1 1 d . . .
F10 F 0.21714(11) 0.16463(5) 0.30243(9) 0.0788(5) Uani 1 1 d . . .
F11 F 0.25121(11) 0.13897(5) 0.19862(11) 0.0914(6) Uani 1 1 d . . .
F12 F 0.06059(10) 0.15070(5) 0.22257(11) 0.0771(4) Uani 1 1 d . . .
O1 O 0.17568(10) 0.32901(4) 0.70187(10) 0.0487(4) Uani 1 1 d . . .
O2 O 0.75679(12) 0.04336(5) 0.43889(10) 0.0576(4) Uani 1 1 d . . .
O3 O 0.88418(11) -0.00684(5) 0.90427(11) 0.0602(4) Uani 1 1 d . . .
O4 O -0.10969(11) 0.13528(5) 0.41007(14) 0.0728(5) Uani 1 1 d . . .
O5 O 0.13458(10) 0.10179(5) 0.92011(9) 0.0511(4) Uani 1 1 d . . .
O6 O 0.93884(11) 0.25339(5) 0.77345(11) 0.0558(4) Uani 1 1 d . . .
N1 N 0.42294(9) 0.13866(4) 0.78541(9) 0.0263(3) Uani 1 1 d . . .
N2 N 0.51059(9) 0.08891(4) 0.73083(9) 0.0263(3) Uani 1 1 d . . .
N3 N 0.57574(9) 0.16877(4) 0.75668(9) 0.0268(3) Uani 1 1 d . . .
N4 N 0.40515(10) 0.19337(4) 0.65271(9) 0.0267(3) Uani 1 1 d . . .
N5 N 0.33542(10) 0.11462(4) 0.60467(9) 0.0265(3) Uani 1 1 d . . .
N6 N 0.48381(9) 0.13796(4) 0.58396(9) 0.0264(3) Uani 1 1 d . . .
C1 C 0.07486(16) 0.33736(7) 0.65251(15) 0.0526(6) Uani 1 1 d . . .
H1A H 0.0432 0.3159 0.6119 0.079 Uiso 1 1 calc . . .
H1B H 0.0669 0.3614 0.6192 0.079 Uiso 1 1 calc . . .
H1C H 0.0453 0.3405 0.6926 0.079 Uiso 1 1 calc . . .
C2 C 0.17450(14) 0.23825(6) 0.81527(14) 0.0426(5) Uani 1 1 d . . .
H2 H 0.1311 0.2221 0.8263 0.051 Uiso 1 1 calc . . .
C3 C 0.13905(14) 0.27126(6) 0.76422(14) 0.0444(5) Uani 1 1 d . . .
H3 H 0.0721 0.2774 0.7401 0.053 Uiso 1 1 calc . . .
C4 C 0.20132(14) 0.29523(6) 0.74850(13) 0.0390(4) Uani 1 1 d . . .
C5 C 0.29949(14) 0.28562(6) 0.78403(13) 0.0393(4) Uani 1 1 d . . .
H5 H 0.3429 0.3020 0.7736 0.047 Uiso 1 1 calc . . .
C6 C 0.33356(13) 0.25274(6) 0.83387(12) 0.0373(4) Uani 1 1 d . . .
H6 H 0.4005 0.2466 0.8573 0.045 Uiso 1 1 calc . . .
C7 C 0.27229(13) 0.22810(6) 0.85091(12) 0.0359(4) Uani 1 1 d . . .
C8 C 0.30762(13) 0.19245(6) 0.90463(12) 0.0358(4) Uani 1 1 d . . .
C9 C 0.28971(15) 0.18606(6) 0.97588(13) 0.0441(5) Uani 1 1 d . . .
H9 H 0.2558 0.2053 0.9914 0.053 Uiso 1 1 calc . . .
C10 C 0.32005(15) 0.15191(7) 1.02649(13) 0.0450(5) Uani 1 1 d . . .
H10 H 0.3065 0.1486 1.0754 0.054 Uiso 1 1 calc . . .
C11 C 0.36861(14) 0.12352(6) 1.00649(12) 0.0395(4) Uani 1 1 d . . .
H11 H 0.3891 0.1007 1.0413 0.047 Uiso 1 1 calc . . .
C12 C 0.38822(12) 0.12846(6) 0.93299(11) 0.0328(4) Uani 1 1 d . . .
C13 C 0.35869(12) 0.16287(5) 0.88261(11) 0.0305(4) Uani 1 1 d . . .
C14 C 0.37847(12) 0.16585(5) 0.80922(11) 0.0285(4) Uani 1 1 d . . .
H14 H 0.3586 0.1888 0.7748 0.034 Uiso 1 1 calc . . .
C15 C 0.45064(12) 0.10487(5) 0.83448(11) 0.0282(3) Uani 1 1 d . . .
C16 C 0.43405(13) 0.09938(5) 0.90649(11) 0.0330(4) Uani 1 1 d . . .
H16 H 0.4536 0.0758 0.9387 0.040 Uiso 1 1 calc . . .
C17 C 0.49712(12) 0.07621(5) 0.80218(11) 0.0283(3) Uani 1 1 d . . .
C18 C 0.52427(13) 0.03995(5) 0.83676(11) 0.0335(4) Uani 1 1 d . . .
H18 H 0.5112 0.0318 0.8838 0.040 Uiso 1 1 calc . . .
C19 C 0.57133(13) 0.01440(5) 0.80368(11) 0.0324(4) Uani 1 1 d . . .
C20 C 0.58969(12) 0.02798(5) 0.73336(11) 0.0297(4) Uani 1 1 d . . .
C21 C 0.55557(12) 0.06499(5) 0.69944(11) 0.0289(4) Uani 1 1 d . . .
H21 H 0.5652 0.0736 0.6508 0.035 Uiso 1 1 calc . . .
C22 C 0.60072(15) -0.02323(6) 0.83788(13) 0.0412(4) Uani 1 1 d . . .
H22 H 0.5868 -0.0326 0.8836 0.049 Uiso 1 1 calc . . .
C23 C 0.64915(16) -0.04610(6) 0.80509(13) 0.0433(5) Uani 1 1 d . . .
H23 H 0.6694 -0.0714 0.8284 0.052 Uiso 1 1 calc . . .
C24 C 0.66934(14) -0.03255(6) 0.73705(12) 0.0381(4) Uani 1 1 d . . .
H24 H 0.7040 -0.0489 0.7160 0.046 Uiso 1 1 calc . . .
C25 C 0.64081(12) 0.00342(5) 0.69992(11) 0.0325(4) Uani 1 1 d . . .
C26 C 0.66433(13) 0.01599(5) 0.62787(11) 0.0337(4) Uani 1 1 d . . .
C27 C 0.62658(14) -0.00391(6) 0.54877(12) 0.0398(4) Uani 1 1 d . . .
H27 H 0.5810 -0.0241 0.5393 0.048 Uiso 1 1 calc . . .
C28 C 0.65363(15) 0.00490(6) 0.48292(12) 0.0437(5) Uani 1 1 d . . .
H28 H 0.6259 -0.0088 0.4289 0.052 Uiso 1 1 calc . . .
C29 C 0.72111(15) 0.03372(6) 0.49669(13) 0.0432(5) Uani 1 1 d . . .
C30 C 0.75773(16) 0.05457(7) 0.57439(15) 0.0498(5) Uani 1 1 d . . .
H30 H 0.8027 0.0749 0.5834 0.060 Uiso 1 1 calc . . .
C31 C 0.72946(15) 0.04602(6) 0.63883(13) 0.0454(5) Uani 1 1 d . . .
H31 H 0.7547 0.0608 0.6915 0.054 Uiso 1 1 calc . . .
C32 C 0.7198(2) 0.02242(8) 0.35778(16) 0.0703(8) Uani 1 1 d . . .
H32A H 0.7311 -0.0054 0.3698 0.105 Uiso 1 1 calc . . .
H32B H 0.7528 0.0311 0.3232 0.105 Uiso 1 1 calc . . .
H32C H 0.6502 0.0272 0.3248 0.105 Uiso 1 1 calc . . .
C33 C 0.9414(2) -0.02424(7) 0.86706(19) 0.0685(7) Uani 1 1 d . . .
H33A H 0.9124 -0.0188 0.8040 0.103 Uiso 1 1 calc . . .
H33B H 0.9441 -0.0524 0.8764 0.103 Uiso 1 1 calc . . .
H33C H 1.0071 -0.0135 0.8952 0.103 Uiso 1 1 calc . . .
C34 C 0.90319(14) 0.09676(6) 0.86092(14) 0.0443(5) Uani 1 1 d . . .
H34 H 0.9327 0.1133 0.8349 0.053 Uiso 1 1 calc . . .
C35 C 0.91539(14) 0.05674(7) 0.85963(14) 0.0456(5) Uani 1 1 d . . .
H35 H 0.9515 0.0460 0.8319 0.055 Uiso 1 1 calc . . .
C36 C 0.87425(14) 0.03278(6) 0.89939(14) 0.0455(5) Uani 1 1 d . . .
C37 C 0.81924(15) 0.04853(7) 0.93737(15) 0.0496(5) Uani 1 1 d . . .
H37 H 0.7901 0.0320 0.9636 0.059 Uiso 1 1 calc . . .
C38 C 0.80687(14) 0.08820(7) 0.93716(14) 0.0469(5) Uani 1 1 d . . .
H38 H 0.7690 0.0988 0.9633 0.056 Uiso 1 1 calc . . .
C39 C 0.84916(12) 0.11308(6) 0.89910(12) 0.0381(4) Uani 1 1 d . . .
C40 C 0.83891(12) 0.15617(6) 0.89896(12) 0.0373(4) Uani 1 1 d . . .
C41 C 0.91854(13) 0.17956(7) 0.94170(13) 0.0451(5) Uani 1 1 d . . .
H41 H 0.9805 0.1679 0.9726 0.054 Uiso 1 1 calc . . .
C42 C 0.91052(14) 0.22035(7) 0.94071(13) 0.0472(5) Uani 1 1 d . . .
H42 H 0.9667 0.2356 0.9722 0.057 Uiso 1 1 calc . . .
C43 C 0.82331(14) 0.23833(6) 0.89520(12) 0.0408(4) Uani 1 1 d . . .
H43 H 0.8189 0.2659 0.8955 0.049 Uiso 1 1 calc . . .
C44 C 0.73953(12) 0.21571(6) 0.84762(11) 0.0326(4) Uani 1 1 d . . .
C45 C 0.74705(12) 0.17451(6) 0.85175(11) 0.0320(4) Uani 1 1 d . . .
C46 C 0.66159(12) 0.15311(5) 0.80545(11) 0.0299(4) Uani 1 1 d . . .
H46 H 0.6657 0.1256 0.8094 0.036 Uiso 1 1 calc . . .
C47 C 0.56947(12) 0.20894(5) 0.74904(11) 0.0281(4) Uani 1 1 d . . .
C48 C 0.64835(12) 0.23201(5) 0.79387(11) 0.0325(4) Uani 1 1 d . . .
H48 H 0.6416 0.2595 0.7887 0.039 Uiso 1 1 calc . . .
C49 C 0.47251(12) 0.22291(5) 0.68870(11) 0.0287(4) Uani 1 1 d . . .
C50 C 0.44747(13) 0.26119(5) 0.66862(12) 0.0335(4) Uani 1 1 d . . .
H50 H 0.4957 0.2807 0.6923 0.040 Uiso 1 1 calc . . .
C51 C 0.35086(13) 0.27186(5) 0.61318(12) 0.0333(4) Uani 1 1 d . . .
C52 C 0.28142(12) 0.24164(5) 0.57977(11) 0.0299(4) Uani 1 1 d . . .
C53 C 0.31396(12) 0.20306(5) 0.60114(11) 0.0288(4) Uani 1 1 d . . .
H53 H 0.2679 0.1828 0.5772 0.035 Uiso 1 1 calc . . .
C54 C 0.32061(14) 0.31092(6) 0.59311(13) 0.0397(4) Uani 1 1 d . . .
H54 H 0.3667 0.3314 0.6136 0.048 Uiso 1 1 calc . . .
C55 C 0.22475(16) 0.31909(6) 0.54413(14) 0.0444(5) Uani 1 1 d . . .
H55 H 0.2044 0.3454 0.5312 0.053 Uiso 1 1 calc . . .
C56 C 0.15563(14) 0.28905(6) 0.51254(13) 0.0413(5) Uani 1 1 d . . .
H56 H 0.0893 0.2956 0.4792 0.050 Uiso 1 1 calc . . .
C57 C 0.18103(13) 0.25059(6) 0.52834(11) 0.0337(4) Uani 1 1 d . . .
C58 C 0.10716(12) 0.21909(6) 0.49675(12) 0.0345(4) Uani 1 1 d . . .
C59 C 0.04219(14) 0.21471(7) 0.53310(13) 0.0450(5) Uani 1 1 d . . .
H59 H 0.0464 0.2316 0.5788 0.054 Uiso 1 1 calc . . .
C60 C -0.02767(15) 0.18625(7) 0.50357(15) 0.0516(6) Uani 1 1 d . . .
H60 H -0.0708 0.1836 0.5294 0.062 Uiso 1 1 calc . . .
C61 C -0.03567(14) 0.16144(7) 0.43644(15) 0.0490(5) Uani 1 1 d . . .
C62 C 0.02909(14) 0.16459(6) 0.40104(14) 0.0456(5) Uani 1 1 d . . .
H62 H 0.0252 0.1473 0.3561 0.055 Uiso 1 1 calc . . .
C63 C 0.09994(13) 0.19320(6) 0.43160(13) 0.0390(4) Uani 1 1 d . . .
H63 H 0.1446 0.1951 0.4073 0.047 Uiso 1 1 calc . . .
C64 C -0.13478(19) 0.11430(8) 0.3298(2) 0.0855(10) Uani 1 1 d . . .
H64A H -0.1425 0.1326 0.2830 0.128 Uiso 1 1 calc . . .
H64B H -0.1956 0.1003 0.3137 0.128 Uiso 1 1 calc . . .
H64C H -0.0833 0.0957 0.3380 0.128 Uiso 1 1 calc . . .
C65 C 0.16234(17) 0.07162(8) 0.98472(14) 0.0601(6) Uani 1 1 d . . .
H65A H 0.1156 0.0502 0.9628 0.090 Uiso 1 1 calc . . .
H65B H 0.1635 0.0819 1.0389 0.090 Uiso 1 1 calc . . .
H65C H 0.2269 0.0621 0.9967 0.090 Uiso 1 1 calc . . .
C66 C 0.09993(15) 0.11627(6) 0.69786(14) 0.0465(5) Uani 1 1 d . . .
H66 H 0.0860 0.1374 0.6583 0.056 Uiso 1 1 calc . . .
C67 C 0.10829(16) 0.12271(6) 0.78112(15) 0.0487(5) Uani 1 1 d . . .
H67 H 0.0998 0.1482 0.7981 0.058 Uiso 1 1 calc . . .
C68 C 0.12892(13) 0.09222(6) 0.84001(13) 0.0415(5) Uani 1 1 d . . .
C69 C 0.14278(16) 0.05550(7) 0.81565(14) 0.0477(5) Uani 1 1 d . . .
H69 H 0.1586 0.0345 0.8560 0.057 Uiso 1 1 calc . . .
C70 C 0.13344(15) 0.04930(6) 0.73144(14) 0.0444(5) Uani 1 1 d . . .
H70 H 0.1423 0.0238 0.7147 0.053 Uiso 1 1 calc . . .
C71 C 0.11155(12) 0.07929(6) 0.67125(12) 0.0363(4) Uani 1 1 d . . .
C72 C 0.10472(13) 0.07154(6) 0.58256(12) 0.0362(4) Uani 1 1 d . . .
C73 C 0.02829(14) 0.05143(7) 0.52028(14) 0.0473(5) Uani 1 1 d . . .
H73 H -0.0229 0.0433 0.5332 0.057 Uiso 1 1 calc . . .
C74 C 0.02367(15) 0.04254(7) 0.43796(14) 0.0516(6) Uani 1 1 d . . .
H74 H -0.0302 0.0284 0.3966 0.062 Uiso 1 1 calc . . .
C75 C 0.09519(14) 0.05386(6) 0.41610(13) 0.0444(5) Uani 1 1 d . . .
H75 H 0.0913 0.0475 0.3603 0.053 Uiso 1 1 calc . . .
C76 C 0.17467(13) 0.07510(5) 0.47723(12) 0.0342(4) Uani 1 1 d . . .
C77 C 0.18016(12) 0.08373(5) 0.56094(11) 0.0313(4) Uani 1 1 d . . .
C78 C 0.26299(12) 0.10336(5) 0.62139(11) 0.0283(3) Uani 1 1 d . . .
H78 H 0.2673 0.1089 0.6777 0.034 Uiso 1 1 calc . . .
C79 C 0.32946(12) 0.10655(5) 0.52287(10) 0.0279(3) Uani 1 1 d . . .
C80 C 0.25139(13) 0.08767(5) 0.46024(11) 0.0333(4) Uani 1 1 d . . .
H80 H 0.2490 0.0830 0.4043 0.040 Uiso 1 1 calc . . .
C81 C 0.41447(12) 0.11886(5) 0.51182(11) 0.0287(4) Uani 1 1 d . . .
C82 C 0.42834(13) 0.11117(6) 0.43900(11) 0.0345(4) Uani 1 1 d . . .
H82 H 0.3793 0.0981 0.3904 0.041 Uiso 1 1 calc . . .
C83 C 0.51462(13) 0.12252(6) 0.43550(11) 0.0342(4) Uani 1 1 d . . .
C84 C 0.58189(12) 0.14467(5) 0.50642(11) 0.0317(4) Uani 1 1 d . . .
C85 C 0.56225(12) 0.15103(5) 0.57869(11) 0.0293(4) Uani 1 1 d . . .
H85 H 0.6079 0.1656 0.6267 0.035 Uiso 1 1 calc . . .
C86 C 0.53658(14) 0.11224(6) 0.36608(12) 0.0423(5) Uani 1 1 d . . .
H86 H 0.4918 0.0975 0.3180 0.051 Uiso 1 1 calc . . .
C87 C 0.62233(15) 0.12356(7) 0.36835(13) 0.0472(5) Uani 1 1 d . . .
H87 H 0.6381 0.1157 0.3227 0.057 Uiso 1 1 calc . . .
C88 C 0.68755(14) 0.14666(7) 0.43704(13) 0.0449(5) Uani 1 1 d . . .
H88 H 0.7461 0.1546 0.4362 0.054 Uiso 1 1 calc . . .
C89 C 0.66936(13) 0.15818(6) 0.50562(12) 0.0369(4) Uani 1 1 d . . .
C90 C 0.73822(13) 0.18328(6) 0.57712(12) 0.0377(4) Uani 1 1 d . . .
C91 C 0.71414(15) 0.22113(7) 0.58759(15) 0.0493(5) Uani 1 1 d . . .
H91 H 0.6515 0.2306 0.5495 0.059 Uiso 1 1 calc . . .
C92 C 0.77844(16) 0.24564(6) 0.65194(15) 0.0501(5) Uani 1 1 d . . .
H92 H 0.7601 0.2715 0.6572 0.060 Uiso 1 1 calc . . .
C93 C 0.86908(14) 0.23203(6) 0.70808(14) 0.0436(5) Uani 1 1 d . . .
C94 C 0.89343(16) 0.19427(7) 0.69974(16) 0.0587(6) Uani 1 1 d . . .
H94 H 0.9554 0.1847 0.7390 0.070 Uiso 1 1 calc . . .
C95 C 0.82961(15) 0.17023(7) 0.63552(16) 0.0515(5) Uani 1 1 d . . .
H95 H 0.8483 0.1443 0.6310 0.062 Uiso 1 1 calc . . .
C96 C 0.91903(19) 0.29342(8) 0.78020(18) 0.0642(7) Uani 1 1 d . . .
H96A H 0.9123 0.3072 0.7274 0.096 Uiso 1 1 calc . . .
H96B H 0.9724 0.3048 0.8319 0.096 Uiso 1 1 calc . . .
H96C H 0.8588 0.2957 0.7859 0.096 Uiso 1 1 calc . . .
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
Fe1 N4 1.9580(14) . ?
Fe1 N3 1.9594(14) . ?
Fe1 N5 1.9673(14) . ?
Fe1 N6 1.9691(13) . ?
Fe1 N1 1.9694(13) . ?
Fe1 N2 1.9724(14) . ?
P1 F4 1.5745(16) . ?
P1 F5 1.5853(15) . ?
P1 F6 1.5867(16) . ?
P1 F3 1.5900(15) . ?
P1 F2 1.5936(16) . ?
P1 F1 1.5954(14) . ?
P2 F9 1.5754(14) . ?
P2 F12 1.5822(14) . ?
P2 F8 1.5839(15) . ?
P2 F11 1.5849(15) . ?
P2 F7 1.5904(15) . ?
P2 F10 1.5915(14) . ?
O1 C4 1.363(2) . ?
O1 C1 1.430(2) . ?
O2 C29 1.364(2) . ?
O2 C32 1.432(3) . ?
O3 C36 1.371(3) . ?
O3 C33 1.426(3) . ?
O4 C61 1.364(3) . ?
O4 C64 1.438(4) . ?
O5 C68 1.367(2) . ?
O5 C65 1.432(3) . ?
O6 C93 1.368(2) . ?
O6 C96 1.426(3) . ?
N1 C14 1.325(2) . ?
N1 C15 1.384(2) . ?
N2 C21 1.331(2) . ?
N2 C17 1.390(2) . ?
N3 C46 1.325(2) . ?
N3 C47 1.388(2) . ?
N4 C53 1.327(2) . ?
N4 C49 1.386(2) . ?
N5 C78 1.327(2) . ?
N5 C79 1.381(2) . ?
N6 C85 1.330(2) . ?
N6 C81 1.384(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.386(3) . ?
C2 C7 1.397(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C5 C6 1.371(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.482(3) . ?
C8 C9 1.375(3) . ?
C8 C13 1.435(2) . ?
C9 C10 1.408(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(2) . ?
C11 H11 0.9500 . ?
C12 C16 1.409(2) . ?
C12 C13 1.413(3) . ?
C13 C14 1.414(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(2) . ?
C15 C17 1.462(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(2) . ?
C18 C19 1.407(2) . ?
C18 H18 0.9500 . ?
C19 C22 1.409(2) . ?
C19 C20 1.425(2) . ?
C20 C21 1.401(2) . ?
C20 C25 1.434(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.489(2) . ?
C26 C27 1.387(2) . ?
C26 C31 1.395(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.383(3) . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(3) . ?
C37 C38 1.378(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.491(3) . ?
C40 C41 1.375(3) . ?
C40 C45 1.428(2) . ?
C41 C42 1.409(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.366(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.414(2) . ?
C43 H43 0.9500 . ?
C44 C48 1.409(2) . ?
C44 C45 1.422(3) . ?
C45 C46 1.406(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.366(2) . ?
C47 C49 1.469(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(2) . ?
C50 C51 1.413(2) . ?
C50 H50 0.9500 . ?
C51 C54 1.414(3) . ?
C51 C52 1.418(2) . ?
C52 C53 1.409(2) . ?
C52 C57 1.433(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.365(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.409(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.372(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.489(3) . ?
C58 C63 1.388(3) . ?
C58 C59 1.400(2) . ?
C59 C60 1.375(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(3) . ?
C62 C63 1.389(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.382(3) . ?
C66 C71 1.389(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.387(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.376(3) . ?
C69 C70 1.391(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.489(3) . ?
C72 C73 1.372(3) . ?
C72 C77 1.430(2) . ?
C73 C74 1.404(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.367(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.409(3) . ?
C75 H75 0.9500 . ?
C76 C80 1.405(2) . ?
C76 C77 1.420(2) . ?
C77 C78 1.407(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.366(2) . ?
C79 C81 1.467(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.373(2) . ?
C82 C83 1.413(2) . ?
C82 H82 0.9500 . ?
C83 C86 1.410(2) . ?
C83 C84 1.415(3) . ?
C84 C85 1.408(2) . ?
C84 C89 1.432(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.362(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.402(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.374(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.485(3) . ?
C90 C91 1.387(3) . ?
C90 C95 1.390(3) . ?
C91 C92 1.389(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.378(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(3) . ?
C94 C95 1.375(3) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
