#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:22:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180259 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/45/7114560.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_7114560
loop_
_publ_author_name
'Kiplinger, Jaqueline L.'
'Morris, David E.'
'Scott, Brian L.'
'Burns, Carol J.'
_publ_section_title
;
 Enhancing the reactivity of uranium(vi) organoimido complexes with
 diazoalkanesElectronic supplementary information (ESI) available:
 experimental, including general procedures, materials and synthesis of
 complexes 2 and 3. See http://www.rsc.org/suppdata/cc/b1/b109455f/
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              30
_journal_paper_doi               10.1039/b109455f
_journal_year                    2002
_chemical_formula_sum            'C54 H75 N3 U'
_chemical_formula_weight         1004.20
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   noref
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.703(9)
_cell_angle_beta                 98.253(6)
_cell_angle_gamma                102.868(7)
_cell_formula_units_Z            4
_cell_length_a                   10.778(3)
_cell_length_b                   21.982(7)
_cell_length_c                   22.876(9)
_cell_measurement_temperature    203(2)
_cell_volume                     4994(3)
_computing_cell_refinement       'Bruker SAINT 4.05'
_computing_data_collection       'Bruker SMART 4.210'
_computing_data_reduction        'Bruker SAINT 4.05'
_computing_molecular_graphics    'SHELXTL/NT 5.10'
_computing_publication_material  'SHELXTL/NT 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12181
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (Walker and Stuart, 1983)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.721
_refine_diff_density_min         -2.592
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.314
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         12181
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      2.313
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0089P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                9367
_reflns_number_total             12181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109455f.txt
_cod_data_source_block           ccd494ad
_cod_original_cell_volume        4995(3)
_cod_database_code               7114560
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
U1 U 0.34898(5) 0.28346(3) 0.05067(2) 0.02564(18) Uani 1 1 d .
U2 U 1.06716(6) 0.79324(3) 0.57661(3) 0.0332(2) Uani 1 1 d .
N1 N 0.3126(10) 0.2779(5) -0.0530(4) 0.019(3) Uani 1 1 d .
N2 N 0.5410(11) 0.3478(5) 0.0512(5) 0.029(3) Uani 1 1 d .
N3 N 0.5597(11) 0.3609(5) 0.1139(5) 0.026(3) Uani 1 1 d .
N4 N 1.0365(10) 0.7792(5) 0.4737(5) 0.029(3) Uani 1 1 d .
N5 N 0.9285(11) 0.8540(5) 0.5682(5) 0.033(3) Uani 1 1 d .
N6 N 0.9609(12) 0.8716(5) 0.6308(5) 0.031(3) Uani 1 1 d .
C1 C 0.4794(17) 0.2082(7) 0.1060(7) 0.042(4) Uani 1 1 d .
C2 C 0.4924(14) 0.1934(6) 0.0440(7) 0.032(4) Uani 1 1 d .
C3 C 0.3726(15) 0.1588(6) 0.0044(6) 0.034(4) Uani 1 1 d .
C4 C 0.2805(13) 0.1530(6) 0.0414(7) 0.029(4) Uani 1 1 d U
C5 C 0.3451(15) 0.1838(6) 0.1061(7) 0.036(4) Uani 1 1 d .
C6 C 0.5938(16) 0.2328(7) 0.1622(7) 0.069(6) Uani 1 1 d .
H6A H 0.5610 0.2397 0.1995 0.103 Uiso 1 1 calc R
H6B H 0.6496 0.2733 0.1616 0.103 Uiso 1 1 calc R
H6C H 0.6424 0.2010 0.1606 0.103 Uiso 1 1 calc R
C7 C 0.6272(13) 0.2070(7) 0.0245(6) 0.046(4) Uani 1 1 d .
H7A H 0.6944 0.2324 0.0602 0.068 Uiso 1 1 calc R
H7B H 0.6243 0.2306 -0.0054 0.068 Uiso 1 1 calc R
H7C H 0.6455 0.1663 0.0068 0.068 Uiso 1 1 calc R
C8 C 0.3490(14) 0.1234(6) -0.0629(6) 0.049(4) Uani 1 1 d .
H8A H 0.4274 0.1349 -0.0777 0.073 Uiso 1 1 calc R
H8B H 0.2808 0.1355 -0.0853 0.073 Uiso 1 1 calc R
H8C H 0.3239 0.0772 -0.0690 0.073 Uiso 1 1 calc R
C9 C 0.1381(15) 0.1129(6) 0.0204(7) 0.057(5) Uani 1 1 d .
H9A H 0.0964 0.1186 0.0550 0.086 Uiso 1 1 calc R
H9B H 0.1339 0.0675 0.0040 0.086 Uiso 1 1 calc R
H9C H 0.0947 0.1273 -0.0111 0.086 Uiso 1 1 calc R
C10 C 0.2921(16) 0.1808(7) 0.1624(7) 0.066(5) Uani 1 1 d .
H10A H 0.1994 0.1624 0.1507 0.099 Uiso 1 1 calc R
H10B H 0.3118 0.2241 0.1904 0.099 Uiso 1 1 calc R
H10C H 0.3309 0.1540 0.1823 0.099 Uiso 1 1 calc R
C11 C 0.1838(14) 0.3634(7) 0.0408(6) 0.029(4) Uani 1 1 d .
C12 C 0.2573(14) 0.3871(7) 0.1022(7) 0.032(4) Uani 1 1 d .
C13 C 0.2097(13) 0.3414(7) 0.1327(6) 0.031(4) Uani 1 1 d .
C14 C 0.1064(14) 0.2895(7) 0.0888(7) 0.035(4) Uani 1 1 d .
C15 C 0.0967(14) 0.3051(7) 0.0347(7) 0.032(4) Uani 1 1 d .
C16 C 0.1841(14) 0.4021(6) -0.0048(6) 0.044(4) Uani 1 1 d .
H16A H 0.1284 0.3752 -0.0436 0.066 Uiso 1 1 calc R
H16B H 0.2712 0.4164 -0.0106 0.066 Uiso 1 1 calc R
H16C H 0.1530 0.4395 0.0107 0.066 Uiso 1 1 calc R
C17 C 0.3535(14) 0.4531(6) 0.1337(6) 0.048(5) Uani 1 1 d .
H17A H 0.3866 0.4561 0.1759 0.072 Uiso 1 1 calc R
H17B H 0.3108 0.4869 0.1326 0.072 Uiso 1 1 calc R
H17C H 0.4242 0.4582 0.1126 0.072 Uiso 1 1 calc R
C18 C 0.2267(14) 0.3519(8) 0.2024(6) 0.060(5) Uani 1 1 d .
H18A H 0.2989 0.3892 0.2239 0.090 Uiso 1 1 calc R
H18B H 0.2429 0.3139 0.2119 0.090 Uiso 1 1 calc R
H18C H 0.1488 0.3592 0.2152 0.090 Uiso 1 1 calc R
C19 C 0.0127(14) 0.2381(7) 0.1058(7) 0.060(5) Uani 1 1 d .
H19A H 0.0435 0.2397 0.1478 0.090 Uiso 1 1 calc R
H19B H 0.0065 0.1958 0.0788 0.090 Uiso 1 1 calc R
H19C H -0.0716 0.2462 0.1015 0.090 Uiso 1 1 calc R
C20 C -0.0155(15) 0.2668(7) -0.0234(6) 0.057(5) Uani 1 1 d .
H20A H -0.0018 0.2850 -0.0567 0.086 Uiso 1 1 calc R
H20B H -0.0975 0.2704 -0.0133 0.086 Uiso 1 1 calc R
H20C H -0.0158 0.2216 -0.0357 0.086 Uiso 1 1 calc R
C21 C 0.3819(12) 0.2623(6) -0.0997(6) 0.021(3) Uani 1 1 d .
C22 C 0.3190(14) 0.2157(6) -0.1586(6) 0.026(4) Uani 1 1 d .
C23 C 0.3964(14) 0.1866(7) -0.1948(6) 0.037(4) Uani 1 1 d .
H23 H 0.3566 0.1551 -0.2324 0.045 Uiso 1 1 calc R
C24 C 0.5293(14) 0.2033(6) -0.1763(6) 0.032(4) Uani 1 1 d U
C25 C 0.5875(13) 0.2577(6) -0.1282(6) 0.033(4) Uani 1 1 d .
H25 H 0.6778 0.2729 -0.1196 0.039 Uiso 1 1 calc R
C26 C 0.5188(12) 0.2919(6) -0.0909(6) 0.023(3) Uani 1 1 d .
C27 C 0.1737(13) 0.2015(7) -0.1866(6) 0.029(4) Uani 1 1 d .
C28 C 0.1341(13) 0.2646(6) -0.1804(6) 0.039(4) Uani 1 1 d .
H28A H 0.1536 0.2894 -0.1376 0.059 Uiso 1 1 calc R
H28B H 0.0424 0.2546 -0.1968 0.059 Uiso 1 1 calc R
H28C H 0.1813 0.2896 -0.2030 0.059 Uiso 1 1 calc R
C29 C 0.0906(14) 0.1570(7) -0.1554(6) 0.052(5) Uani 1 1 d .
H29A H 0.1167 0.1173 -0.1602 0.078 Uiso 1 1 calc R
H29B H 0.0002 0.1469 -0.1745 0.078 Uiso 1 1 calc R
H29C H 0.1036 0.1794 -0.1122 0.078 Uiso 1 1 calc R
C30 C 0.1364(14) 0.1641(8) -0.2564(6) 0.067(6) Uani 1 1 d .
H30A H 0.1592 0.1234 -0.2630 0.101 Uiso 1 1 calc R
H30B H 0.1825 0.1899 -0.2787 0.101 Uiso 1 1 calc R
H30C H 0.0444 0.1556 -0.2710 0.101 Uiso 1 1 calc R
C31 C 0.6082(14) 0.1630(8) -0.2140(7) 0.046(4) Uani 1 1 d .
C32 C 0.750(2) 0.1945(12) -0.1972(11) 0.180(14) Uani 1 1 d .
H32A H 0.7652 0.2390 -0.1979 0.270 Uiso 1 1 calc R
H32B H 0.7915 0.1714 -0.2264 0.270 Uiso 1 1 calc R
H32C H 0.7840 0.1935 -0.1565 0.270 Uiso 1 1 calc R
C33 C 0.571(2) 0.1597(10) -0.2839(9) 0.139(11) Uani 1 1 d .
H33A H 0.5930 0.2031 -0.2877 0.209 Uiso 1 1 calc R
H33B H 0.4796 0.1399 -0.2992 0.209 Uiso 1 1 calc R
H33C H 0.6188 0.1341 -0.3074 0.209 Uiso 1 1 calc R
C34 C 0.572(2) 0.0954(10) -0.2129(11) 0.169(14) Uani 1 1 d .
H34A H 0.4789 0.0796 -0.2209 0.253 Uiso 1 1 calc R
H34B H 0.6088 0.0930 -0.1730 0.253 Uiso 1 1 calc R
H34C H 0.6047 0.0690 -0.2441 0.253 Uiso 1 1 calc R
C35 C 0.5866(14) 0.3618(6) -0.0494(6) 0.033(4) Uani 1 1 d .
C36 C 0.4989(11) 0.4074(6) -0.0531(6) 0.029(4) Uani 1 1 d .
H36A H 0.4651 0.4027 -0.0957 0.044 Uiso 1 1 calc R
H36B H 0.5487 0.4518 -0.0327 0.044 Uiso 1 1 calc R
H36C H 0.4281 0.3964 -0.0332 0.044 Uiso 1 1 calc R
C37 C 0.7111(13) 0.3893(6) -0.0728(6) 0.037(4) Uani 1 1 d .
H37A H 0.6868 0.3867 -0.1156 0.056 Uiso 1 1 calc R
H37B H 0.7718 0.3640 -0.0682 0.056 Uiso 1 1 calc R
H37C H 0.7508 0.4340 -0.0489 0.056 Uiso 1 1 calc R
C38 C 0.6410(13) 0.3696(6) 0.0185(6) 0.033(4) Uani 1 1 d .
H38A H 0.7046 0.3448 0.0205 0.040 Uiso 1 1 calc R
H38B H 0.6855 0.4152 0.0393 0.040 Uiso 1 1 calc R
C39 C 0.6603(15) 0.4011(7) 0.1571(7) 0.033(4) Uani 1 1 d .
C40 C 0.6481(15) 0.4060(7) 0.2221(6) 0.031(4) Uani 1 1 d .
C41 C 0.5422(16) 0.3707(8) 0.2387(7) 0.059(5) Uani 1 1 d .
H41 H 0.4743 0.3412 0.2077 0.070 Uiso 1 1 calc R
C42 C 0.5346(18) 0.3777(9) 0.2986(8) 0.067(6) Uani 1 1 d .
H42 H 0.4612 0.3540 0.3080 0.080 Uiso 1 1 calc R
C43 C 0.635(2) 0.4199(9) 0.3457(7) 0.063(6) Uani 1 1 d .
H43 H 0.6312 0.4240 0.3868 0.076 Uiso 1 1 calc R
C44 C 0.7413(18) 0.4558(8) 0.3311(7) 0.054(5) Uani 1 1 d .
H44 H 0.8086 0.4850 0.3626 0.065 Uiso 1 1 calc R
C45 C 0.7491(15) 0.4490(7) 0.2706(7) 0.044(4) Uani 1 1 d .
H45 H 0.8224 0.4731 0.2615 0.053 Uiso 1 1 calc R
C46 C 0.7747(13) 0.4420(7) 0.1471(6) 0.030(4) Uani 1 1 d .
C47 C 0.7838(15) 0.5044(6) 0.1448(6) 0.036(4) Uani 1 1 d .
H47 H 0.7141 0.5222 0.1501 0.044 Uiso 1 1 calc R
C48 C 0.8991(19) 0.5423(8) 0.1342(6) 0.059(5) Uani 1 1 d .
H48 H 0.9038 0.5842 0.1315 0.071 Uiso 1 1 calc R
C49 C 1.0048(17) 0.5164(10) 0.1280(8) 0.065(6) Uani 1 1 d .
H49 H 1.0801 0.5415 0.1214 0.078 Uiso 1 1 calc R
C50 C 1.0001(16) 0.4552(10) 0.1313(8) 0.071(6) Uani 1 1 d .
H50 H 1.0724 0.4391 0.1279 0.085 Uiso 1 1 calc R
C51 C 0.8874(15) 0.4166(7) 0.1399(6) 0.044(4) Uani 1 1 d .
H51 H 0.8837 0.3743 0.1410 0.053 Uiso 1 1 calc R
C52 C 1.2912(14) 0.8756(8) 0.5629(7) 0.040(4) Uani 1 1 d .
C53 C 1.3307(15) 0.8188(8) 0.5603(7) 0.049(5) Uani 1 1 d .
C54 C 1.3437(14) 0.8092(8) 0.6191(7) 0.041(4) Uani 1 1 d .
C55 C 1.3142(15) 0.8605(8) 0.6570(8) 0.046(5) Uani 1 1 d .
C56 C 1.2812(13) 0.9025(8) 0.6240(7) 0.044(4) Uani 1 1 d .
C57 C 1.2910(16) 0.9103(7) 0.5133(7) 0.074(6) Uani 1 1 d .
H57A H 1.3003 0.8819 0.4756 0.112 Uiso 1 1 calc R
H57B H 1.3623 0.9492 0.5266 0.112 Uiso 1 1 calc R
H57C H 1.2105 0.9218 0.5062 0.112 Uiso 1 1 calc R
C58 C 1.3790(14) 0.7792(7) 0.5062(7) 0.059(5) Uani 1 1 d .
H58A H 1.3567 0.7923 0.4700 0.089 Uiso 1 1 calc R
H58B H 1.3384 0.7334 0.4977 0.089 Uiso 1 1 calc R
H58C H 1.4718 0.7872 0.5172 0.089 Uiso 1 1 calc R
C59 C 1.4065(14) 0.7603(8) 0.6406(7) 0.068(5) Uani 1 1 d .
H59A H 1.4190 0.7295 0.6053 0.101 Uiso 1 1 calc R
H59B H 1.3506 0.7374 0.6617 0.101 Uiso 1 1 calc R
H59C H 1.4891 0.7832 0.6681 0.101 Uiso 1 1 calc R
C60 C 1.3477(14) 0.8781(8) 0.7280(6) 0.072(6) Uani 1 1 d .
H60A H 1.3172 0.9151 0.7456 0.108 Uiso 1 1 calc R
H60B H 1.4403 0.8886 0.7421 0.108 Uiso 1 1 calc R
H60C H 1.3064 0.8416 0.7407 0.108 Uiso 1 1 calc R
C61 C 1.2509(15) 0.9694(7) 0.6491(7) 0.065(5) Uani 1 1 d .
H61A H 1.2472 0.9768 0.6920 0.097 Uiso 1 1 calc R
H61B H 1.1687 0.9687 0.6260 0.097 Uiso 1 1 calc R
H61C H 1.3182 1.0039 0.6449 0.097 Uiso 1 1 calc R
C62 C 1.0107(16) 0.7007(7) 0.6400(7) 0.038(4) Uani 1 1 d .
C63 C 0.9101(18) 0.7244(7) 0.6391(7) 0.045(5) Uani 1 1 d .
C64 C 0.8396(14) 0.7060(7) 0.5776(8) 0.034(4) Uani 1 1 d .
C65 C 0.9067(17) 0.6667(7) 0.5401(7) 0.045(4) Uani 1 1 d .
C66 C 1.0145(15) 0.6667(7) 0.5800(8) 0.037(4) Uani 1 1 d .
C67 C 1.1082(16) 0.7045(7) 0.6993(6) 0.069(6) Uani 1 1 d .
H67A H 1.1735 0.6833 0.6875 0.103 Uiso 1 1 calc R
H67B H 1.0619 0.6831 0.7245 0.103 Uiso 1 1 calc R
H67C H 1.1490 0.7494 0.7222 0.103 Uiso 1 1 calc R
C68 C 0.8545(16) 0.7518(7) 0.6931(7) 0.062(5) Uani 1 1 d .
H68A H 0.7802 0.7656 0.6789 0.094 Uiso 1 1 calc R
H68B H 0.9192 0.7885 0.7220 0.094 Uiso 1 1 calc R
H68C H 0.8285 0.7188 0.7129 0.094 Uiso 1 1 calc R
C69 C 0.7035(13) 0.7110(7) 0.5541(7) 0.050(5) Uani 1 1 d .
H69A H 0.6771 0.7388 0.5868 0.075 Uiso 1 1 calc R
H69B H 0.6433 0.6683 0.5407 0.075 Uiso 1 1 calc R
H69C H 0.7045 0.7290 0.5200 0.075 Uiso 1 1 calc R
C70 C 0.8546(15) 0.6230(7) 0.4741(6) 0.058(5) Uani 1 1 d .
H70A H 0.7803 0.6344 0.4559 0.087 Uiso 1 1 calc R
H70B H 0.8294 0.5782 0.4739 0.087 Uiso 1 1 calc R
H70C H 0.9211 0.6288 0.4506 0.087 Uiso 1 1 calc R
C71 C 1.1059(17) 0.6251(8) 0.5591(8) 0.084(6) Uani 1 1 d .
H71A H 1.1731 0.6302 0.5938 0.126 Uiso 1 1 calc R
H71B H 1.1445 0.6390 0.5277 0.126 Uiso 1 1 calc R
H71C H 1.0572 0.5800 0.5426 0.126 Uiso 1 1 calc R
C72 C 0.9324(14) 0.7566(6) 0.4247(7) 0.028(4) Uani 1 1 d .
C73 C 0.9223(13) 0.7041(7) 0.3707(7) 0.025(4) Uani 1 1 d .
C74 C 0.8001(14) 0.6697(6) 0.3313(6) 0.033(4) Uani 1 1 d .
H74 H 0.7976 0.6361 0.2966 0.039 Uiso 1 1 calc R
C75 C 0.6805(14) 0.6831(7) 0.3412(6) 0.036(4) Uani 1 1 d .
C76 C 0.6961(15) 0.7419(7) 0.3877(6) 0.035(4) Uani 1 1 d .
H76 H 0.6221 0.7558 0.3935 0.042 Uiso 1 1 calc R
C77 C 0.8147(14) 0.7806(7) 0.4257(6) 0.031(4) Uani 1 1 d .
C78 C 1.0437(14) 0.6868(7) 0.3505(6) 0.036(4) Uani 1 1 d .
C79 C 1.1388(14) 0.7475(7) 0.3479(6) 0.054(5) Uani 1 1 d .
H79A H 1.1609 0.7800 0.3875 0.081 Uiso 1 1 calc R
H79B H 1.0997 0.7642 0.3171 0.081 Uiso 1 1 calc R
H79C H 1.2162 0.7370 0.3375 0.081 Uiso 1 1 calc R
C80 C 1.1073(13) 0.6546(7) 0.3934(6) 0.049(4) Uani 1 1 d .
H80A H 1.1304 0.6833 0.4349 0.074 Uiso 1 1 calc R
H80B H 1.1843 0.6459 0.3806 0.074 Uiso 1 1 calc R
H80C H 1.0475 0.6144 0.3916 0.074 Uiso 1 1 calc R
C81 C 1.0104(15) 0.6369(7) 0.2849(6) 0.053(5) Uani 1 1 d .
H81A H 0.9706 0.6547 0.2554 0.080 Uiso 1 1 calc R
H81B H 0.9513 0.5971 0.2848 0.080 Uiso 1 1 calc R
H81C H 1.0888 0.6280 0.2742 0.080 Uiso 1 1 calc R
C82 C 0.5524(16) 0.6402(8) 0.3034(7) 0.044(4) Uani 1 1 d .
C83 C 0.5366(17) 0.5709(8) 0.3077(8) 0.093(7) Uani 1 1 d .
H83A H 0.6087 0.5556 0.2957 0.139 Uiso 1 1 calc R
H83B H 0.4569 0.5427 0.2806 0.139 Uiso 1 1 calc R
H83C H 0.5344 0.5707 0.3495 0.139 Uiso 1 1 calc R
C84 C 0.5416(18) 0.6344(9) 0.2356(8) 0.106(8) Uani 1 1 d .
H84A H 0.6138 0.6205 0.2221 0.159 Uiso 1 1 calc R
H84B H 0.5425 0.6760 0.2294 0.159 Uiso 1 1 calc R
H84C H 0.4617 0.6029 0.2123 0.159 Uiso 1 1 calc R
C85 C 0.4377(17) 0.6624(9) 0.3227(9) 0.124(9) Uani 1 1 d .
H85A H 0.3583 0.6325 0.2968 0.186 Uiso 1 1 calc R
H85B H 0.4432 0.7053 0.3186 0.186 Uiso 1 1 calc R
H85C H 0.4386 0.6636 0.3650 0.186 Uiso 1 1 calc R
C86 C 0.8215(14) 0.8510(7) 0.4602(6) 0.032(4) Uani 1 1 d .
C87 C 0.7095(14) 0.8741(6) 0.4339(6) 0.043(4) Uani 1 1 d .
H87A H 0.7038 0.8669 0.3903 0.065 Uiso 1 1 calc R
H87B H 0.7242 0.9199 0.4539 0.065 Uiso 1 1 calc R
H87C H 0.6297 0.8502 0.4408 0.065 Uiso 1 1 calc R
C88 C 0.9444(14) 0.8963(6) 0.4519(6) 0.049(4) Uani 1 1 d .
H88A H 0.9470 0.8864 0.4088 0.074 Uiso 1 1 calc R
H88B H 1.0202 0.8898 0.4745 0.074 Uiso 1 1 calc R
H88C H 0.9427 0.9409 0.4673 0.074 Uiso 1 1 calc R
C89 C 0.8192(13) 0.8671(7) 0.5300(6) 0.036(4) Uani 1 1 d .
H89A H 0.8221 0.9129 0.5456 0.043 Uiso 1 1 calc R
H89B H 0.7375 0.8416 0.5347 0.043 Uiso 1 1 calc R
C90 C 0.9224(14) 0.9116(7) 0.6712(6) 0.031(4) Uani 1 1 d .
C91 C 0.9783(16) 0.9230(7) 0.7376(7) 0.036(4) Uani 1 1 d .
C92 C 1.0622(15) 0.8912(8) 0.7564(7) 0.048(5) Uani 1 1 d .
H92 H 1.0868 0.8614 0.7268 0.057 Uiso 1 1 calc R
C93 C 1.1135(17) 0.9015(8) 0.8189(8) 0.064(5) Uani 1 1 d .
H93 H 1.1706 0.8785 0.8306 0.077 Uiso 1 1 calc R
C94 C 1.0775(18) 0.9470(9) 0.8637(8) 0.064(6) Uani 1 1 d .
H94 H 1.1132 0.9560 0.9055 0.077 Uiso 1 1 calc R
C95 C 0.9907(18) 0.9772(8) 0.8453(7) 0.059(5) Uani 1 1 d .
H95 H 0.9605 1.0048 0.8744 0.071 Uiso 1 1 calc R
C96 C 0.9465(16) 0.9674(7) 0.7833(7) 0.051(5) Uani 1 1 d .
H96 H 0.8926 0.9918 0.7716 0.061 Uiso 1 1 calc R
C97 C 0.8301(14) 0.9505(7) 0.6557(6) 0.031(4) Uani 1 1 d .
C98 C 0.6951(16) 0.9258(8) 0.6495(6) 0.045(4) Uani 1 1 d .
H98 H 0.6623 0.8864 0.6571 0.055 Uiso 1 1 calc R
C99 C 0.6120(16) 0.9603(9) 0.6320(7) 0.054(5) Uani 1 1 d .
H99 H 0.5227 0.9445 0.6279 0.064 Uiso 1 1 calc R
C100 C 0.6614(18) 1.0179(8) 0.6206(7) 0.051(5) Uani 1 1 d .
H100 H 0.6046 1.0399 0.6068 0.062 Uiso 1 1 calc R
C101 C 0.7916(16) 1.0437(7) 0.6291(7) 0.045(4) Uani 1 1 d .
H101 H 0.8241 1.0839 0.6230 0.054 Uiso 1 1 calc R
C102 C 0.8750(15) 1.0095(7) 0.6470(6) 0.038(4) Uani 1 1 d .
H102 H 0.9643 1.0273 0.6532 0.046 Uiso 1 1 calc R
C103 C 0.441(2) -0.0084(11) 0.0115(10) 0.105(7) Uiso 1 1 d .
C104 C 0.452(3) 0.0196(13) 0.0785(13) 0.159(11) Uiso 1 1 d .
C105 C 0.332(4) 0.0012(16) 0.0961(15) 0.232(15) Uiso 1 1 d .
C106 C 0.437(3) 0.5014(17) 0.4736(14) 0.207(15) Uiso 1 1 d .
C107 C 0.319(4) 0.5034(17) 0.4395(17) 0.212(15) Uiso 1 1 d .
C108 C 0.232(4) 0.4767(16) 0.3850(16) 0.223(16) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 U1 N1 81.9(4) . .
N2 U1 N3 32.9(3) . .
N1 U1 N3 114.5(3) . .
N2 U1 C4 129.4(4) . .
N1 U1 C4 100.2(4) . .
N3 U1 C4 123.4(4) . .
N2 U1 C12 93.1(4) . .
N1 U1 C12 102.5(4) . .
N3 U1 C12 81.3(4) . .
C4 U1 C12 134.1(4) . .
N2 U1 C3 103.9(4) . .
N1 U1 C3 82.3(4) . .
N3 U1 C3 112.0(4) . .
C4 U1 C3 29.5(3) . .
C12 U1 C3 162.9(4) . .
N2 U1 C2 81.3(4) . .
N1 U1 C2 97.3(4) . .
N3 U1 C2 82.9(4) . .
C4 U1 C2 48.2(4) . .
C12 U1 C2 158.5(4) . .
C3 U1 C2 29.3(4) . .
N2 U1 C11 102.1(4) . .
N1 U1 C11 76.1(4) . .
N3 U1 C11 104.1(4) . .
C4 U1 C11 127.7(4) . .
C12 U1 C11 29.6(4) . .
C3 U1 C11 143.2(5) . .
C2 U1 C11 171.9(4) . .
N2 U1 C5 118.5(4) . .
N1 U1 C5 129.8(4) . .
N3 U1 C5 98.4(4) . .
C4 U1 C5 30.5(4) . .
C12 U1 C5 119.8(4) . .
C3 U1 C5 49.6(4) . .
C2 U1 C5 48.7(4) . .
C11 U1 C5 132.7(4) . .
N2 U1 C13 114.9(4) . .
N1 U1 C13 123.0(4) . .
N3 U1 C13 91.5(4) . .
C4 U1 C13 105.9(4) . .
C12 U1 C13 29.5(3) . .
C3 U1 C13 135.3(4) . .
C2 U1 C13 137.4(4) . .
C11 U1 C13 47.8(4) . .
C5 U1 C13 91.1(4) . .
N2 U1 C1 89.3(4) . .
N1 U1 C1 126.4(4) . .
N3 U1 C1 74.6(4) . .
C4 U1 C1 48.8(4) . .
C12 U1 C1 130.8(4) . .
C3 U1 C1 48.8(4) . .
C2 U1 C1 29.2(4) . .
C11 U1 C1 156.5(4) . .
C5 U1 C1 29.5(4) . .
C13 U1 C1 108.7(4) . .
N2 U1 C15 130.0(4) . .
N1 U1 C15 79.8(4) . .
N3 U1 C15 128.6(4) . .
C4 U1 C15 99.6(4) . .
C12 U1 C15 47.4(4) . .
C3 U1 C15 119.0(4) . .
C2 U1 C15 146.9(4) . .
C11 U1 C15 28.1(4) . .
C5 U1 C15 108.9(4) . .
C13 U1 C15 46.7(4) . .
C1 U1 C15 138.0(4) . .
N5 U2 N4 80.9(4) . .
N5 U2 N6 33.2(3) . .
N4 U2 N6 113.7(4) . .
N5 U2 C66 128.5(4) . .
N4 U2 C66 101.4(4) . .
N6 U2 C66 122.3(4) . .
N5 U2 C64 80.5(4) . .
N4 U2 C64 98.6(4) . .
N6 U2 C64 81.4(4) . .
C66 U2 C64 48.1(4) . .
N5 U2 C56 92.7(5) . .
N4 U2 C56 102.6(4) . .
N6 U2 C56 80.7(4) . .
C66 U2 C56 135.0(5) . .
C64 U2 C56 156.5(5) . .
N5 U2 C65 103.7(5) . .
N4 U2 C65 83.4(4) . .
N6 U2 C65 111.4(5) . .
C66 U2 C65 28.8(4) . .
C64 U2 C65 30.2(4) . .
C56 U2 C65 163.4(5) . .
N5 U2 C52 99.7(4) . .
N4 U2 C52 75.9(4) . .
N6 U2 C52 101.9(4) . .
C66 U2 C52 131.1(5) . .
C64 U2 C52 174.3(5) . .
C56 U2 C52 29.1(4) . .
C65 U2 C52 145.7(5) . .
N5 U2 C62 117.5(4) . .
N4 U2 C62 129.4(4) . .
N6 U2 C62 97.9(4) . .
C66 U2 C62 29.3(4) . .
C64 U2 C62 46.8(4) . .
C56 U2 C62 121.4(4) . .
C65 U2 C62 47.6(4) . .
C52 U2 C62 136.2(5) . .
N5 U2 C63 90.6(5) . .
N4 U2 C63 127.6(5) . .
N6 U2 C63 75.2(4) . .
C66 U2 C63 47.1(4) . .
C64 U2 C63 29.4(4) . .
C56 U2 C63 129.6(5) . .
C65 U2 C63 48.5(4) . .
C52 U2 C63 155.9(5) . .
C62 U2 C63 26.9(4) . .
N5 U2 C55 115.5(5) . .
N4 U2 C55 121.4(4) . .
N6 U2 C55 92.5(4) . .
C66 U2 C55 106.8(5) . .
C64 U2 C55 138.0(5) . .
C56 U2 C55 28.8(4) . .
C65 U2 C55 135.6(5) . .
C52 U2 C55 47.0(4) . .
C62 U2 C55 93.9(4) . .
C63 U2 C55 108.9(5) . .
N5 U2 C53 127.8(5) . .
N4 U2 C53 78.9(4) . .
N6 U2 C53 127.4(4) . .
C66 U2 C53 102.6(5) . .
C64 U2 C53 149.9(5) . .
C56 U2 C53 47.0(5) . .
C65 U2 C53 120.9(5) . .
C52 U2 C53 28.5(4) . .
C62 U2 C53 112.5(5) . .
C63 U2 C53 138.8(5) . .
C55 U2 C53 45.6(4) . .
C21 N1 U1 133.2(8) . .
N3 N2 C38 124.5(12) . .
N3 N2 U1 84.4(7) . .
C38 N2 U1 150.2(9) . .
C39 N3 N2 128.9(12) . .
C39 N3 U1 168.3(9) . .
N2 N3 U1 62.7(7) . .
C72 N4 U2 136.2(8) . .
N6 N5 C89 126.7(11) . .
N6 N5 U2 82.3(8) . .
C89 N5 U2 148.9(9) . .
C90 N6 N5 129.6(13) . .
C90 N6 U2 165.9(10) . .
N5 N6 U2 64.5(7) . .
C2 C1 C5 107.6(14) . .
C2 C1 C6 124.6(15) . .
C5 C1 C6 126.7(14) . .
C2 C1 U1 73.3(8) . .
C5 C1 U1 74.5(8) . .
C6 C1 U1 127.5(9) . .
C3 C2 C1 110.5(13) . .
C3 C2 C7 125.8(14) . .
C1 C2 C7 123.3(14) . .
C3 C2 U1 75.3(8) . .
C1 C2 U1 77.4(8) . .
C7 C2 U1 120.2(8) . .
C2 C3 C4 107.0(13) . .
C2 C3 C8 126.9(14) . .
C4 C3 C8 125.1(15) . .
C2 C3 U1 75.4(8) . .
C4 C3 U1 74.7(8) . .
C8 C3 U1 124.3(9) . .
C3 C4 C5 109.3(12) . .
C3 C4 C9 126.8(14) . .
C5 C4 C9 123.3(13) . .
C3 C4 U1 75.9(8) . .
C5 C4 U1 76.6(7) . .
C9 C4 U1 120.8(9) . .
C1 C5 C4 105.6(12) . .
C1 C5 C10 124.9(15) . .
C4 C5 C10 128.6(14) . .
C1 C5 U1 76.0(7) . .
C4 C5 U1 72.9(7) . .
C10 C5 U1 124.7(9) . .
C15 C11 C12 107.8(12) . .
C15 C11 C16 126.2(14) . .
C12 C11 C16 124.9(13) . .
C15 C11 U1 78.4(8) . .
C12 C11 U1 73.4(8) . .
C16 C11 U1 123.4(9) . .
C11 C12 C13 106.8(13) . .
C11 C12 C17 127.9(12) . .
C13 C12 C17 124.7(14) . .
C11 C12 U1 77.0(8) . .
C13 C12 U1 77.5(8) . .
C17 C12 U1 118.8(9) . .
C12 C13 C14 107.7(12) . .
C12 C13 C18 127.7(14) . .
C14 C13 C18 121.8(12) . .
C12 C13 U1 73.0(8) . .
C14 C13 U1 78.9(8) . .
C18 C13 U1 129.2(9) . .
C15 C14 C13 106.1(12) . .
C15 C14 C19 128.3(15) . .
C13 C14 C19 124.4(13) . .
C15 C14 U1 74.6(8) . .
C13 C14 U1 71.8(8) . .
C19 C14 U1 128.4(9) . .
C14 C15 C11 111.5(14) . .
C14 C15 C20 123.4(14) . .
C11 C15 C20 124.4(13) . .
C14 C15 U1 78.0(9) . .
C11 C15 U1 73.5(8) . .
C20 C15 U1 124.0(9) . .
N1 C21 C22 121.5(11) . .
N1 C21 C26 122.0(11) . .
C22 C21 C26 116.6(12) . .
C23 C22 C21 118.2(13) . .
C23 C22 C27 118.5(13) . .
C21 C22 C27 123.1(12) . .
C24 C23 C22 121.9(13) . .
C25 C24 C23 118.1(13) . .
C25 C24 C31 122.4(13) . .
C23 C24 C31 119.4(13) . .
C24 C25 C26 123.3(13) . .
C25 C26 C21 117.1(12) . .
C25 C26 C35 119.5(12) . .
C21 C26 C35 123.0(11) . .
C28 C27 C22 110.9(11) . .
C28 C27 C30 106.0(11) . .
C22 C27 C30 113.3(11) . .
C28 C27 C29 110.9(11) . .
C22 C27 C29 110.2(11) . .
C30 C27 C29 105.4(12) . .
C34 C31 C32 114.5(17) . .
C34 C31 C24 110.7(14) . .
C32 C31 C24 113.2(13) . .
C34 C31 C33 105.4(15) . .
C32 C31 C33 103.1(16) . .
C24 C31 C33 109.4(13) . .
C38 C35 C36 109.5(11) . .
C38 C35 C26 116.5(11) . .
C36 C35 C26 111.4(12) . .
C38 C35 C37 103.0(12) . .
C36 C35 C37 106.8(10) . .
C26 C35 C37 108.9(10) . .
N2 C38 C35 113.3(12) . .
N3 C39 C46 126.4(13) . .
N3 C39 C40 115.5(13) . .
C46 C39 C40 118.0(13) . .
C41 C40 C45 116.7(14) . .
C41 C40 C39 124.3(15) . .
C45 C40 C39 118.9(14) . .
C42 C41 C40 122.2(17) . .
C41 C42 C43 120.3(17) . .
C42 C43 C44 119.2(16) . .
C45 C44 C43 120.6(17) . .
C44 C45 C40 120.9(15) . .
C47 C46 C51 117.9(14) . .
C47 C46 C39 123.1(13) . .
C51 C46 C39 119.0(13) . .
C46 C47 C48 120.5(15) . .
C49 C48 C47 119.8(16) . .
C50 C49 C48 121.3(17) . .
C49 C50 C51 120.0(17) . .
C50 C51 C46 120.5(14) . .
C56 C52 C53 107.5(14) . .
C56 C52 C57 125.4(15) . .
C53 C52 C57 125.7(16) . .
C56 C52 U2 75.4(8) . .
C53 C52 U2 79.0(8) . .
C57 C52 U2 122.9(9) . .
C52 C53 C54 109.2(15) . .
C52 C53 C58 126.4(15) . .
C54 C53 C58 123.5(16) . .
C52 C53 U2 72.5(9) . .
C54 C53 U2 77.7(9) . .
C58 C53 U2 125.2(9) . .
C55 C54 C53 106.3(15) . .
C55 C54 C59 125.5(15) . .
C53 C54 C59 127.1(15) . .
C55 C54 U2 73.7(9) . .
C53 C54 U2 74.1(9) . .
C59 C54 U2 127.1(9) . .
C54 C55 C56 110.7(15) . .
C54 C55 C60 123.0(14) . .
C56 C55 C60 124.5(16) . .
C54 C55 U2 78.9(10) . .
C56 C55 U2 73.1(9) . .
C60 C55 U2 127.4(10) . .
C52 C56 C55 106.4(15) . .
C52 C56 C61 124.9(14) . .
C55 C56 C61 128.5(15) . .
C52 C56 U2 75.4(9) . .
C55 C56 U2 78.1(9) . .
C61 C56 U2 116.3(9) . .
C63 C62 C66 110.2(15) . .
C63 C62 C67 125.7(16) . .
C66 C62 C67 124.0(15) . .
C63 C62 U2 76.8(10) . .
C66 C62 U2 73.1(8) . .
C67 C62 U2 120.4(9) . .
C62 C63 C64 108.9(14) . .
C62 C63 C68 127.4(16) . .
C64 C63 C68 122.1(16) . .
C62 C63 U2 76.2(10) . .
C64 C63 U2 73.8(8) . .
C68 C63 U2 127.8(10) . .
C63 C64 C65 106.6(14) . .
C63 C64 C69 128.6(15) . .
C65 C64 C69 123.5(16) . .
C63 C64 U2 76.8(9) . .
C65 C64 U2 75.3(8) . .
C69 C64 U2 124.0(8) . .
C66 C65 C64 105.6(13) . .
C66 C65 C70 126.4(16) . .
C64 C65 C70 126.8(16) . .
C66 C65 U2 74.1(9) . .
C64 C65 U2 74.5(8) . .
C70 C65 U2 126.0(9) . .
C65 C66 C62 108.7(14) . .
C65 C66 C71 121.9(16) . .
C62 C66 C71 128.7(16) . .
C65 C66 U2 77.1(8) . .
C62 C66 U2 77.7(9) . .
C71 C66 U2 119.7(10) . .
N4 C72 C73 123.4(12) . .
N4 C72 C77 122.3(13) . .
C73 C72 C77 114.0(14) . .
C74 C73 C72 120.5(13) . .
C74 C73 C78 117.5(13) . .
C72 C73 C78 121.8(13) . .
C75 C74 C73 124.3(13) . .
C74 C75 C76 113.6(14) . .
C74 C75 C82 122.4(14) . .
C76 C75 C82 124.0(14) . .
C77 C76 C75 124.4(14) . .
C76 C77 C72 120.1(13) . .
C76 C77 C86 117.3(13) . .
C72 C77 C86 122.0(14) . .
C79 C78 C80 111.0(13) . .
C79 C78 C81 106.8(12) . .
C80 C78 C81 105.4(12) . .
C79 C78 C73 109.8(12) . .
C80 C78 C73 111.2(11) . .
C81 C78 C73 112.5(13) . .
C75 C82 C84 112.0(13) . .
C75 C82 C85 113.7(14) . .
C84 C82 C85 107.6(15) . .
C75 C82 C83 109.8(14) . .
C84 C82 C83 105.5(14) . .
C85 C82 C83 107.8(15) . .
C77 C86 C89 117.7(11) . .
C77 C86 C88 108.4(11) . .
C89 C86 C88 108.9(12) . .
C77 C86 C87 113.1(12) . .
C89 C86 C87 103.0(11) . .
C88 C86 C87 105.0(11) . .
N5 C89 C86 114.0(11) . .
N6 C90 C91 117.7(14) . .
N6 C90 C97 124.5(13) . .
C91 C90 C97 117.7(13) . .
C92 C91 C96 116.5(15) . .
C92 C91 C90 122.5(14) . .
C96 C91 C90 121.0(15) . .
C91 C92 C93 122.4(16) . .
C94 C93 C92 118.9(17) . .
C95 C94 C93 118.9(17) . .
C94 C95 C96 120.0(17) . .
C91 C96 C95 123.1(16) . .
C102 C97 C98 118.6(14) . .
C102 C97 C90 120.9(14) . .
C98 C97 C90 120.5(14) . .
C99 C98 C97 119.6(15) . .
C100 C99 C98 119.6(16) . .
C101 C100 C99 121.4(16) . .
C100 C101 C102 119.1(15) . .
C97 C102 C101 121.6(15) . .
C103 C103 C104 116(3) 2_655 .
C105 C104 C103 112(3) . .
C107 C106 C106 168(4) . 2_666
C106 C107 C108 144(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N2 2.228(10) .
U1 N1 2.315(9) .
U1 N3 2.496(12) .
U1 C4 2.742(13) .
U1 C12 2.744(13) .
U1 C3 2.758(13) .
U1 C2 2.759(13) .
U1 C11 2.790(13) .
U1 C5 2.791(12) .
U1 C13 2.801(13) .
U1 C1 2.811(14) .
U1 C15 2.851(14) .
U2 N5 2.235(11) .
U2 N4 2.261(11) .
U2 N6 2.454(12) .
U2 C66 2.736(14) .
U2 C64 2.763(13) .
U2 C56 2.785(15) .
U2 C65 2.773(14) .
U2 C52 2.786(14) .
U2 C62 2.794(14) .
U2 C63 2.801(15) .
U2 C55 2.849(17) .
U2 C53 2.867(16) .
N1 C21 1.404(14) .
N2 N3 1.364(13) .
N2 C38 1.461(14) .
N3 C39 1.325(16) .
N4 C72 1.367(16) .
N5 N6 1.357(14) .
N5 C89 1.489(15) .
N6 C90 1.287(15) .
C1 C2 1.406(18) .
C1 C5 1.428(19) .
C1 C6 1.536(19) .
C2 C3 1.394(18) .
C2 C7 1.569(17) .
C3 C4 1.398(17) .
C3 C8 1.495(16) .
C4 C5 1.455(18) .
C4 C9 1.528(18) .
C5 C10 1.492(16) .
C11 C15 1.371(17) .
C11 C12 1.412(17) .
C11 C16 1.505(15) .
C12 C13 1.411(16) .
C12 C17 1.511(17) .
C13 C14 1.442(18) .
C13 C18 1.530(16) .
C14 C15 1.361(17) .
C14 C19 1.509(17) .
C15 C20 1.566(18) .
C21 C22 1.433(16) .
C21 C26 1.437(16) .
C22 C23 1.398(16) .
C22 C27 1.534(18) .
C23 C24 1.370(18) .
C24 C25 1.354(16) .
C24 C31 1.552(17) .
C25 C26 1.395(15) .
C26 C35 1.535(17) .
C27 C28 1.517(16) .
C27 C30 1.546(17) .
C27 C29 1.555(17) .
C31 C34 1.46(2) .
C31 C32 1.47(2) .
C31 C33 1.57(2) .
C35 C38 1.530(17) .
C35 C36 1.532(16) .
C35 C37 1.569(16) .
C39 C46 1.440(18) .
C39 C40 1.491(17) .
C40 C41 1.389(18) .
C40 C45 1.403(18) .
C41 C42 1.355(18) .
C42 C43 1.38(2) .
C43 C44 1.37(2) .
C44 C45 1.372(17) .
C46 C47 1.368(16) .
C46 C51 1.459(17) .
C47 C48 1.422(19) .
C48 C49 1.39(2) .
C49 C50 1.36(2) .
C50 C51 1.388(19) .
C52 C56 1.401(18) .
C52 C53 1.395(19) .
C52 C57 1.521(17) .
C53 C54 1.406(18) .
C53 C58 1.551(18) .
C54 C55 1.365(19) .
C54 C59 1.534(18) .
C55 C56 1.404(18) .
C55 C60 1.540(19) .
C56 C61 1.562(19) .
C62 C63 1.303(19) .
C62 C66 1.398(18) .
C62 C67 1.564(18) .
C63 C64 1.41(2) .
C63 C68 1.498(18) .
C64 C65 1.443(19) .
C64 C69 1.526(18) .
C65 C66 1.370(19) .
C65 C70 1.516(17) .
C66 C71 1.532(19) .
C72 C73 1.433(17) .
C72 C77 1.479(17) .
C73 C74 1.410(18) .
C73 C78 1.542(18) .
C74 C75 1.421(17) .
C75 C76 1.409(17) .
C75 C82 1.485(19) .
C76 C77 1.391(18) .
C77 C86 1.528(17) .
C78 C79 1.511(17) .
C78 C80 1.520(17) .
C78 C81 1.554(17) .
C82 C84 1.508(18) .
C82 C85 1.51(2) .
C82 C83 1.525(19) .
C86 C89 1.550(16) .
C86 C88 1.536(17) .
C86 C87 1.517(17) .
C90 C91 1.487(18) .
C90 C97 1.508(18) .
C91 C92 1.346(18) .
C91 C96 1.377(18) .
C92 C93 1.398(18) .
C93 C94 1.40(2) .
C94 C95 1.34(2) .
C95 C96 1.375(18) .
C97 C102 1.355(17) .
C97 C98 1.408(19) .
C98 C99 1.376(19) .
C99 C100 1.363(19) .
C100 C101 1.36(2) .
C101 C102 1.375(18) .
C103 C103 1.45(3) 2_655
C103 C104 1.48(3) .
C104 C105 1.41(4) .
C106 C107 1.41(4) .
C106 C106 1.71(6) 2_666
C107 C108 1.35(4) .
