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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100518.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_4100518
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052381s
_journal_year                    2005
_chemical_formula_moiety         'C76 H109 Fe3 N2 Ni O1.50 P S13'
_chemical_formula_sum            'C76 H109 Fe3 N2 Ni O1.5 P S13'
_chemical_formula_weight         1748.66
_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                 95.832(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.301(2)
_cell_length_b                   20.044(3)
_cell_length_c                   27.789(4)
_cell_measurement_temperature    193(2)
_cell_volume                     9033(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.286
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C76 H109 Fe3 N2 Ni O1.50 P S13'
_cod_database_code               4100518
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
Ni1 Ni 0.33534(8) 0.37200(5) 0.37716(4) 0.0813(4) Uani 1 1 d . . .
Fe1 Fe 0.49257(7) 0.41781(5) 0.38055(4) 0.0633(3) Uani 1 1 d . . .
Fe2 Fe 0.45825(8) 0.28309(5) 0.38647(4) 0.0662(3) Uani 1 1 d . . .
Fe3 Fe 0.42221(8) 0.34854(5) 0.30152(4) 0.0685(4) Uani 1 1 d . . .
S1 S 0.43315(15) 0.36324(10) 0.44060(7) 0.0753(6) Uani 1 1 d . . .
S2 S 0.38282(14) 0.45029(10) 0.32787(7) 0.0766(6) Uani 1 1 d . . .
S3 S 0.33839(16) 0.27481(11) 0.33619(8) 0.0841(7) Uani 1 1 d . . .
S4 S 0.55207(13) 0.33417(9) 0.34141(6) 0.0620(5) Uani 1 1 d . . .
S5 S 0.57069(15) 0.51060(10) 0.40400(8) 0.0786(6) Uani 1 1 d . . .
S6 S 0.49836(16) 0.18751(10) 0.42793(7) 0.0770(7) Uani 1 1 d . . .
S7 S 0.40399(16) 0.32177(11) 0.22054(7) 0.0811(7) Uani 1 1 d . . .
S8 S 0.85319(15) 0.35901(12) 0.40032(7) 0.0834(7) Uani 1 1 d . . .
S9 S 0.82142(15) 0.20783(11) 0.39114(7) 0.0822(7) Uani 1 1 d . . .
S10 S 0.72223(16) 0.14770(9) 0.29347(7) 0.0779(7) Uani 1 1 d . . .
S11 S 0.69910(15) 0.23613(10) 0.20165(7) 0.0742(6) Uani 1 1 d . . .
S12 S 0.72852(15) 0.39707(10) 0.21143(7) 0.0750(6) Uani 1 1 d . . .
S13 S 0.82994(18) 0.45079(11) 0.30381(8) 0.0941(8) Uani 1 1 d . . .
N1 N 0.6752(5) 0.3278(4) 0.5353(2) 0.083(2) Uani 1 1 d . . .
N2 N 0.5741(5) 0.5924(3) 0.2498(2) 0.078(2) Uani 1 1 d . . .
O1 O 0.2248(9) 0.0907(8) 0.4922(5) 0.218(5) Uiso 1 1 d . . .
O2 O 1.1182(19) 0.2798(15) 0.1124(12) 0.257(13) Uiso 0.50 1 d P . .
P1 P 0.20579(19) 0.38328(16) 0.39198(13) 0.1153(10) Uani 1 1 d . . .
C1 C 0.6779(5) 0.5015(4) 0.4116(2) 0.068(2) Uani 1 1 d . . .
C2 C 0.7191(6) 0.4416(4) 0.4021(2) 0.064(2) Uani 1 1 d . . .
H2 H 0.6883 0.4046 0.3910 0.077 Uiso 1 1 calc R . .
C3 C 0.8035(6) 0.4368(4) 0.4089(3) 0.072(2) Uani 1 1 d . . .
C4 C 0.8532(6) 0.4896(5) 0.4270(3) 0.086(3) Uani 1 1 d . . .
C5 C 0.8111(7) 0.5480(5) 0.4351(3) 0.104(3) Uani 1 1 d . . .
H5 H 0.8426 0.5848 0.4457 0.124 Uiso 1 1 calc R . .
C6 C 0.7273(6) 0.5564(4) 0.4289(3) 0.080(2) Uani 1 1 d . . .
C7 C 0.6867(7) 0.6216(5) 0.4397(4) 0.115(4) Uani 1 1 d . . .
H7A H 0.7279 0.6558 0.4449 0.173 Uiso 1 1 calc R . .
H7B H 0.6586 0.6167 0.4683 0.173 Uiso 1 1 calc R . .
H7C H 0.6478 0.6337 0.4129 0.173 Uiso 1 1 calc R . .
C8 C 0.9453(6) 0.4856(6) 0.4350(4) 0.125(4) Uani 1 1 d . . .
H8A H 0.9612 0.4585 0.4629 0.187 Uiso 1 1 calc R . .
H8B H 0.9677 0.5297 0.4402 0.187 Uiso 1 1 calc R . .
H8C H 0.9662 0.4662 0.4071 0.187 Uiso 1 1 calc R . .
C9 C 0.5736(5) 0.1402(3) 0.4022(2) 0.064(2) Uani 1 1 d . . .
C10 C 0.6161(5) 0.1626(3) 0.3645(2) 0.065(2) Uani 1 1 d . . .
H10 H 0.6036 0.2042 0.3508 0.078 Uiso 1 1 calc R . .
C11 C 0.6767(6) 0.1239(4) 0.3469(3) 0.072(2) Uani 1 1 d . . .
C12 C 0.6972(6) 0.0614(4) 0.3658(3) 0.090(3) Uani 1 1 d . . .
C13 C 0.6544(7) 0.0394(4) 0.4034(3) 0.099(3) Uani 1 1 d . . .
H13 H 0.6680 -0.0020 0.4170 0.119 Uiso 1 1 calc R . .
C14 C 0.5928(6) 0.0758(4) 0.4215(3) 0.078(2) Uani 1 1 d . . .
C15 C 0.5459(6) 0.0472(4) 0.4612(3) 0.095(3) Uani 1 1 d . . .
H15A H 0.5668 0.0036 0.4698 0.142 Uiso 1 1 calc R . .
H15B H 0.4884 0.0441 0.4499 0.142 Uiso 1 1 calc R . .
H15C H 0.5528 0.0759 0.4890 0.142 Uiso 1 1 calc R . .
C16 C 0.7639(8) 0.0192(5) 0.3471(4) 0.138(5) Uani 1 1 d . . .
H16A H 0.7804 -0.0152 0.3702 0.207 Uiso 1 1 calc R . .
H16B H 0.8106 0.0467 0.3423 0.207 Uiso 1 1 calc R . .
H16C H 0.7432 -0.0009 0.3169 0.207 Uiso 1 1 calc R . .
C17 C 0.4861(6) 0.3470(3) 0.1879(3) 0.068(2) Uani 1 1 d . . .
C18 C 0.4720(6) 0.3559(4) 0.1382(3) 0.078(2) Uani 1 1 d . . .
C19 C 0.5365(8) 0.3760(4) 0.1131(3) 0.090(3) Uani 1 1 d . . .
H19 H 0.5258 0.3825 0.0800 0.108 Uiso 1 1 calc R . .
C20 C 0.6165(6) 0.3872(4) 0.1342(3) 0.071(2) Uani 1 1 d . . .
C21 C 0.6286(6) 0.3769(3) 0.1836(2) 0.068(2) Uani 1 1 d . . .
C22 C 0.5643(6) 0.3586(3) 0.2101(3) 0.067(2) Uani 1 1 d . . .
H22 H 0.5743 0.3542 0.2435 0.081 Uiso 1 1 calc R . .
C23 C 0.3865(7) 0.3441(5) 0.1124(3) 0.112(4) Uani 1 1 d . . .
H23A H 0.3861 0.3563 0.0790 0.167 Uiso 1 1 calc R . .
H23B H 0.3470 0.3708 0.1272 0.167 Uiso 1 1 calc R . .
H23C H 0.3723 0.2979 0.1148 0.167 Uiso 1 1 calc R . .
C24 C 0.6813(6) 0.4088(5) 0.1050(3) 0.095(3) Uani 1 1 d . . .
H24A H 0.7019 0.4515 0.1161 0.142 Uiso 1 1 calc R . .
H24B H 0.6592 0.4121 0.0717 0.142 Uiso 1 1 calc R . .
H24C H 0.7255 0.3768 0.1079 0.142 Uiso 1 1 calc R . .
C25 C 0.8009(5) 0.3285(4) 0.3453(2) 0.068(2) Uani 1 1 d . . .
C26 C 0.7831(5) 0.2602(4) 0.3432(2) 0.064(2) Uani 1 1 d . . .
C27 C 0.7436(5) 0.2337(3) 0.3003(3) 0.066(2) Uani 1 1 d . . .
C28 C 0.7289(5) 0.2747(3) 0.2592(2) 0.0593(19) Uani 1 1 d . . .
C29 C 0.7458(5) 0.3430(3) 0.2616(2) 0.062(2) Uani 1 1 d . . .
C30 C 0.7859(5) 0.3694(3) 0.3042(2) 0.063(2) Uani 1 1 d . . .
C31 C 0.9214(5) 0.1933(4) 0.3759(3) 0.071(2) Uani 1 1 d . . .
C32 C 0.9480(7) 0.1980(5) 0.3305(3) 0.097(3) Uani 1 1 d . . .
H32 H 0.9107 0.2118 0.3049 0.117 Uiso 1 1 calc R . .
C33 C 1.0264(8) 0.1834(7) 0.3217(4) 0.130(4) Uani 1 1 d . . .
H33 H 1.0422 0.1871 0.2906 0.156 Uiso 1 1 calc R . .
C34 C 1.0809(8) 0.1635(9) 0.3584(6) 0.167(7) Uani 1 1 d . . .
C35 C 1.0558(9) 0.1551(8) 0.4027(5) 0.162(6) Uani 1 1 d . . .
H35 H 1.0928 0.1388 0.4276 0.195 Uiso 1 1 calc R . .
C36 C 0.9792(7) 0.1695(6) 0.4116(3) 0.108(3) Uani 1 1 d . . .
H36 H 0.9642 0.1633 0.4426 0.130 Uiso 1 1 calc R . .
C38 C 0.7995(8) 0.1993(4) 0.1925(2) 0.091(3) Uani 1 1 d . . .
C39 C 0.8635(8) 0.2398(6) 0.1842(3) 0.104(3) Uani 1 1 d . . .
H39 H 0.8580 0.2860 0.1841 0.125 Uiso 1 1 calc R . .
C40 C 0.9371(9) 0.2097(8) 0.1758(4) 0.130(4) Uani 1 1 d . . .
H40 H 0.9818 0.2368 0.1709 0.156 Uiso 1 1 calc R . .
C41 C 0.9469(14) 0.1443(9) 0.1743(5) 0.166(8) Uani 1 1 d . . .
C42 C 0.8866(11) 0.1029(6) 0.1814(4) 0.133(6) Uani 1 1 d . . .
H42 H 0.8951 0.0571 0.1805 0.160 Uiso 1 1 calc R . .
C43 C 0.8057(10) 0.1294(5) 0.1907(3) 0.130(5) Uani 1 1 d . . .
H43 H 0.7614 0.1016 0.1951 0.156 Uiso 1 1 calc R . .
C44 C 1.0328(11) 0.1131(9) 0.1639(6) 0.232(10) Uani 1 1 d . . .
H44A H 1.0524 0.1350 0.1366 0.349 Uiso 1 1 calc R . .
H44B H 1.0260 0.0663 0.1572 0.349 Uiso 1 1 calc R . .
H44C H 1.0721 0.1190 0.1918 0.349 Uiso 1 1 calc R . .
C45 C 0.8828(12) 0.4539(9) 0.2559(7) 0.066(6) Uani 0.50 1 d P . .
C46 C 0.8887(11) 0.5085(8) 0.2272(7) 0.077(5) Uani 0.50 1 d P . .
C47 C 0.9359(13) 0.5081(10) 0.1892(9) 0.104(7) Uani 0.50 1 d P . .
C48 C 0.9828(13) 0.4529(12) 0.1761(9) 0.107(7) Uani 0.50 1 d P . .
C49 C 1.0265(15) 0.4510(15) 0.1290(10) 0.153(11) Uani 0.50 1 d P . .
C50 C 0.9795(12) 0.3983(12) 0.2069(9) 0.098(7) Uani 0.50 1 d P . .
C51 C 0.9347(11) 0.4000(13) 0.2467(9) 0.071(5) Uani 0.50 1 d P . .
C52 C 0.9235(19) 0.4223(13) 0.2717(7) 0.087(10) Uani 0.50 1 d P . .
C53 C 0.968(2) 0.4718(11) 0.2472(8) 0.118(8) Uani 0.50 1 d P . .
C54 C 1.035(2) 0.4527(16) 0.2226(13) 0.156(12) Uani 0.50 1 d P . .
C55 C 1.069(2) 0.3906(16) 0.2270(11) 0.161(12) Uani 0.50 1 d P . .
C56 C 1.0320(16) 0.3407(12) 0.2517(8) 0.115(7) Uani 0.50 1 d P . .
C57 C 0.9545(15) 0.3596(10) 0.2724(9) 0.095(6) Uani 0.50 1 d P . .
C58 C 1.170(2) 0.3714(17) 0.2180(16) 0.22(2) Uani 0.50 1 d P . .
C59 C 0.7599(8) 0.3365(6) 0.5612(3) 0.113(4) Uani 1 1 d . . .
H59A H 0.7781 0.2935 0.5744 0.136 Uiso 1 1 calc R . .
H59B H 0.7556 0.3663 0.5884 0.136 Uiso 1 1 calc R . .
C60 C 0.8262(7) 0.3633(7) 0.5322(4) 0.130(4) Uani 1 1 d . . .
H60A H 0.8310 0.3349 0.5048 0.196 Uiso 1 1 calc R . .
H60B H 0.8779 0.3644 0.5521 0.196 Uiso 1 1 calc R . .
H60C H 0.8118 0.4076 0.5212 0.196 Uiso 1 1 calc R . .
C61 C 0.6773(7) 0.2818(5) 0.4921(3) 0.094(3) Uani 1 1 d . . .
H61A H 0.6222 0.2794 0.4753 0.113 Uiso 1 1 calc R . .
H61B H 0.7129 0.3015 0.4700 0.113 Uiso 1 1 calc R . .
C62 C 0.7065(8) 0.2127(5) 0.5038(4) 0.130(4) Uani 1 1 d . . .
H62A H 0.7618 0.2143 0.5194 0.195 Uiso 1 1 calc R . .
H62B H 0.7055 0.1872 0.4746 0.195 Uiso 1 1 calc R . .
H62C H 0.6710 0.1922 0.5251 0.195 Uiso 1 1 calc R . .
C63 C 0.6214(8) 0.2997(5) 0.5713(3) 0.105(4) Uani 1 1 d . . .
H63A H 0.6237 0.3297 0.5988 0.125 Uiso 1 1 calc R . .
H63B H 0.6445 0.2573 0.5829 0.125 Uiso 1 1 calc R . .
C64 C 0.5312(8) 0.2887(5) 0.5528(4) 0.110(4) Uani 1 1 d . . .
H64A H 0.5064 0.3306 0.5430 0.165 Uiso 1 1 calc R . .
H64B H 0.5027 0.2696 0.5781 0.165 Uiso 1 1 calc R . .
H64C H 0.5277 0.2588 0.5257 0.165 Uiso 1 1 calc R . .
C65 C 0.6408(7) 0.3945(5) 0.5153(3) 0.094(3) Uani 1 1 d . . .
H65A H 0.6784 0.4123 0.4937 0.113 Uiso 1 1 calc R . .
H65B H 0.5886 0.3860 0.4963 0.113 Uiso 1 1 calc R . .
C66 C 0.6273(7) 0.4462(5) 0.5516(4) 0.127(4) Uani 1 1 d . . .
H66A H 0.5890 0.4299 0.5729 0.191 Uiso 1 1 calc R . .
H66B H 0.6053 0.4857 0.5355 0.191 Uiso 1 1 calc R . .
H66C H 0.6788 0.4567 0.5700 0.191 Uiso 1 1 calc R . .
C67 C 0.6524(7) 0.5858(5) 0.2814(3) 0.100(3) Uani 1 1 d . . .
H67A H 0.6842 0.5499 0.2691 0.120 Uiso 1 1 calc R . .
H67B H 0.6397 0.5730 0.3135 0.120 Uiso 1 1 calc R . .
C68 C 0.7061(7) 0.6484(5) 0.2859(4) 0.118(4) Uani 1 1 d . . .
H68A H 0.7255 0.6582 0.2552 0.177 Uiso 1 1 calc R . .
H68B H 0.7524 0.6409 0.3095 0.177 Uiso 1 1 calc R . .
H68C H 0.6743 0.6852 0.2958 0.177 Uiso 1 1 calc R . .
C69 C 0.5878(6) 0.6123(4) 0.1986(3) 0.086(3) Uani 1 1 d . . .
H69A H 0.6184 0.6539 0.1998 0.103 Uiso 1 1 calc R . .
H69B H 0.5345 0.6206 0.1807 0.103 Uiso 1 1 calc R . .
C70 C 0.6338(7) 0.5612(5) 0.1710(3) 0.102(3) Uani 1 1 d . . .
H70A H 0.6828 0.5474 0.1906 0.152 Uiso 1 1 calc R . .
H70B H 0.6486 0.5808 0.1416 0.152 Uiso 1 1 calc R . .
H70C H 0.5990 0.5232 0.1635 0.152 Uiso 1 1 calc R . .
C71 C 0.5191(6) 0.6473(4) 0.2670(3) 0.086(3) Uani 1 1 d . . .
H71A H 0.5464 0.6898 0.2640 0.103 Uiso 1 1 calc R . .
H71B H 0.4681 0.6482 0.2458 0.103 Uiso 1 1 calc R . .
C72 C 0.4984(8) 0.6397(5) 0.3186(4) 0.125(4) Uani 1 1 d . . .
H72A H 0.4722 0.5974 0.3222 0.188 Uiso 1 1 calc R . .
H72B H 0.4618 0.6749 0.3260 0.188 Uiso 1 1 calc R . .
H72C H 0.5481 0.6421 0.3402 0.188 Uiso 1 1 calc R . .
C73 C 0.5330(7) 0.5245(4) 0.2516(3) 0.090(3) Uani 1 1 d . . .
H73A H 0.5707 0.4908 0.2420 0.108 Uiso 1 1 calc R . .
H73B H 0.5229 0.5153 0.2848 0.108 Uiso 1 1 calc R . .
C74 C 0.4535(7) 0.5186(4) 0.2202(3) 0.104(3) Uani 1 1 d . . .
H74A H 0.4145 0.5499 0.2307 0.156 Uiso 1 1 calc R . .
H74B H 0.4323 0.4742 0.2224 0.156 Uiso 1 1 calc R . .
H74C H 0.4626 0.5280 0.1873 0.156 Uiso 1 1 calc R . .
C75 C 0.2088(14) 0.0234(13) 0.4843(8) 0.228(8) Uiso 1 1 d . . .
C76 C 0.1381(18) -0.0116(15) 0.5052(10) 0.296(12) Uiso 1 1 d . . .
C77 C 0.2950(10) 0.1245(9) 0.4747(6) 0.162(5) Uiso 1 1 d . . .
C78 C 0.2915(12) 0.1958(11) 0.4829(7) 0.217(8) Uiso 1 1 d . . .
C79 C 1.183(2) 0.2981(17) 0.1622(13) 0.179(12) Uiso 0.50 1 d P . .
C80 C 1.167(2) 0.303(2) 0.2179(15) 0.208(15) Uiso 0.50 1 d P . .
C81 C 1.092(2) 0.2685(18) 0.0620(13) 0.174(12) Uiso 0.50 1 d P . .
C82 C 1.023(3) 0.277(2) 0.0539(14) 0.204(15) Uiso 0.50 1 d P . .
C83 C 0.127(2) 0.3811(18) 0.3412(16) 0.24(2) Uani 0.60 1 d P . .
C84 C 0.1799(12) 0.4678(11) 0.4204(11) 0.173(9) Uani 0.75 1 d P . .
C85 C 0.171(2) 0.3242(14) 0.4316(14) 0.217(19) Uani 0.60 1 d P . .
C86 C 0.148(2) 0.436(4) 0.350(3) 0.22(4) Uani 0.30 1 d P . .
C87 C 0.177(3) 0.388(6) 0.4506(14) 0.29(5) Uani 0.35 1 d P . .
C88 C 0.128(2) 0.307(3) 0.377(2) 0.21(2) Uani 0.40 1 d P . .
C371 C 1.1741(14) 0.1631(13) 0.3506(11) 0.142(10) Uani 0.60 1 d P . .
C372 C 1.164(3) 0.107(3) 0.3376(16) 0.19(2) Uani 0.40 1 d P . .
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
Ni1 P1 2.204(3) . ?
Ni1 S3 2.260(2) . ?
Ni1 S1 2.260(3) . ?
Ni1 S2 2.270(2) . ?
Fe1 S4 2.269(2) . ?
Fe1 S2 2.288(2) . ?
Fe1 S1 2.291(2) . ?
Fe1 S5 2.310(2) . ?
Fe2 S1 2.266(2) . ?
Fe2 S3 2.290(3) . ?
Fe2 S6 2.296(2) . ?
Fe2 S4 2.312(2) . ?
Fe3 S2 2.281(2) . ?
Fe3 S3 2.291(3) . ?
Fe3 S7 2.303(2) . ?
Fe3 S4 2.306(2) . ?
S5 C1 1.748(9) . ?
S6 C9 1.759(8) . ?
S7 C17 1.765(9) . ?
S8 C25 1.781(7) . ?
S8 C3 1.784(8) . ?
S9 C31 1.748(9) . ?
S9 C26 1.760(7) . ?
S10 C27 1.764(7) . ?
S10 C11 1.791(7) . ?
S11 C28 1.797(7) . ?
S11 C38 1.837(11) . ?
S12 C29 1.766(7) . ?
S12 C21 1.777(9) . ?
S13 C45 1.66(2) . ?
S13 C30 1.782(7) . ?
S13 C52 1.93(3) . ?
N1 C59 1.502(12) . ?
N1 C63 1.506(11) . ?
N1 C61 1.515(10) . ?
N1 C65 1.532(11) . ?
N2 C67 1.480(11) . ?
N2 C69 1.516(9) . ?
N2 C73 1.520(10) . ?
N2 C71 1.526(10) . ?
O1 C75 1.39(2) . ?
O1 C77 1.456(17) . ?
O2 C81 1.44(4) . ?
O2 C79 1.70(4) . ?
P1 C87 1.74(3) . ?
P1 C85 1.75(3) . ?
P1 C86 1.78(4) . ?
P1 C83 1.80(3) . ?
P1 C84 1.933(17) . ?
P1 C88 2.00(4) . ?
C1 C2 1.414(10) . ?
C1 C6 1.419(11) . ?
C2 C3 1.373(11) . ?
C3 C4 1.396(12) . ?
C4 C5 1.387(13) . ?
C4 C8 1.498(12) . ?
C5 C6 1.369(12) . ?
C6 C7 1.509(12) . ?
C9 C10 1.387(10) . ?
C9 C14 1.422(10) . ?
C10 C11 1.384(10) . ?
C11 C12 1.386(10) . ?
C12 C13 1.384(11) . ?
C12 C16 1.512(12) . ?
C13 C14 1.377(11) . ?
C14 C15 1.517(10) . ?
C17 C22 1.380(11) . ?
C17 C18 1.388(10) . ?
C18 C19 1.379(12) . ?
C18 C23 1.520(13) . ?
C19 C20 1.393(13) . ?
C20 C21 1.384(10) . ?
C20 C24 1.461(11) . ?
C21 C22 1.389(11) . ?
C25 C26 1.400(10) . ?
C25 C30 1.408(10) . ?
C26 C27 1.402(10) . ?
C27 C28 1.407(9) . ?
C28 C29 1.399(9) . ?
C29 C30 1.396(10) . ?
C31 C32 1.379(11) . ?
C31 C36 1.382(12) . ?
C32 C33 1.358(13) . ?
C33 C34 1.343(16) . ?
C34 C35 1.346(17) . ?
C34 C371 1.56(3) . ?
C34 C372 1.91(4) . ?
C35 C36 1.329(15) . ?
C38 C39 1.360(14) . ?
C38 C43 1.407(12) . ?
C39 C40 1.383(15) . ?
C40 C41 1.322(18) . ?
C41 C42 1.32(2) . ?
C41 C44 1.59(2) . ?
C42 C43 1.468(18) . ?
C45 C46 1.36(3) . ?
C45 C51 1.41(3) . ?
C46 C47 1.37(3) . ?
C47 C48 1.41(3) . ?
C48 C50 1.39(3) . ?
C48 C49 1.55(3) . ?
C50 C51 1.39(3) . ?
C52 C57 1.35(3) . ?
C52 C53 1.44(3) . ?
C53 C54 1.40(4) . ?
C54 C55 1.37(4) . ?
C55 C56 1.39(3) . ?
C55 C58 1.73(4) . ?
C56 C57 1.49(3) . ?
C59 C60 1.512(14) . ?
C61 C62 1.490(12) . ?
C63 C64 1.524(14) . ?
C65 C66 1.478(13) . ?
C67 C68 1.527(14) . ?
C69 C70 1.522(11) . ?
C71 C72 1.512(12) . ?
C73 C74 1.491(13) . ?
C75 C76 1.51(3) . ?
C77 C78 1.45(2) . ?
C79 C80 1.60(5) . ?
C81 C82 1.14(4) . ?
C83 C86 1.18(7) . ?
C83 C88 1.79(6) . ?
C84 C87 1.81(10) . ?
C85 C87 1.39(10) . ?
C85 C88 1.64(6) . ?
C371 C372 1.19(5) . ?
