#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052318.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_7052318
loop_
_publ_author_name
'Lionel Salmon'
'Pierre Thuéry'
'Eric Rivière'
'Shinpei Miyamoto'
'Takehiko Yamato'
'Michel Ephritikhine'
_publ_section_title
;
 Synthesis, structure and magnetic behaviour of dinuclear
 uranium(<small>IV</small>) complexes with a
 ‘calixsalophen’ type macrocycle
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1220
_journal_paper_doi               10.1039/b606035h
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C96 H124 N4 O17 U2'
_chemical_formula_weight         2082.05
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.161(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2734(4)
_cell_length_b                   29.7951(10)
_cell_length_c                   20.3134(5)
_cell_measurement_reflns_used    171065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.92
_cell_volume                     9185.2(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ scans with 2° steps'
_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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            171065
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2003)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         16467
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+22.3297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                12106
_reflns_number_total             16467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606035h.txt
_cod_data_source_block           3.5thf
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052318
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
U1 U 0.895513(16) 0.492792(9) 0.824951(13) 0.02286(7) Uani 1 1 d . . .
U2 U 0.867304(16) 0.529255(9) 0.627161(13) 0.02447(8) Uani 1 1 d . . .
O1 O 0.7907(3) 0.50333(15) 0.7147(2) 0.0266(11) Uani 1 1 d . . .
O2 O 0.9669(3) 0.52100(15) 0.7549(2) 0.0228(10) Uani 1 1 d . . .
O3 O 0.9484(3) 0.59064(15) 0.6598(2) 0.0272(11) Uani 1 1 d . . .
O4 O 0.7538(3) 0.57125(16) 0.6180(2) 0.0279(11) Uani 1 1 d . . .
O5 O 0.8691(3) 0.56906(15) 0.8364(2) 0.0267(11) Uani 1 1 d . . .
O6 O 0.7706(3) 0.49793(16) 0.8536(2) 0.0295(11) Uani 1 1 d . . .
O7 O 0.9292(3) 0.44511(15) 0.9229(2) 0.0254(10) Uani 1 1 d . . .
O8 O 1.0285(3) 0.51466(16) 0.9075(2) 0.0268(11) Uani 1 1 d . . .
O9 O 0.9901(3) 0.51577(17) 0.5954(2) 0.0304(11) Uani 1 1 d . . .
O10 O 0.8431(3) 0.56332(16) 0.5171(2) 0.0286(11) Uani 1 1 d . . .
O11 O 0.7580(3) 0.48197(16) 0.5543(2) 0.0300(11) Uani 1 1 d . . .
O12 O 0.9135(3) 0.45155(16) 0.6472(2) 0.0298(11) Uani 1 1 d . . .
N1 N 0.8325(3) 0.41603(19) 0.7729(3) 0.0241(12) Uani 1 1 d . . .
N2 N 1.0021(3) 0.43294(18) 0.8092(3) 0.0230(12) Uani 1 1 d . . .
N3 N 0.8758(4) 0.71799(19) 0.6061(3) 0.0277(13) Uani 1 1 d . . .
N4 N 0.6902(4) 0.6993(2) 0.5480(3) 0.0300(14) Uani 1 1 d . . .
C1 C 0.6337(4) 0.5179(2) 0.6668(3) 0.0233(15) Uani 1 1 d . . .
C2 C 0.7064(4) 0.4882(2) 0.6913(3) 0.0243(15) Uani 1 1 d . . .
C3 C 0.6894(4) 0.4418(2) 0.6931(3) 0.0243(15) Uani 1 1 d . . .
C4 C 0.6039(4) 0.4249(2) 0.6682(3) 0.0286(16) Uani 1 1 d . . .
H4 H 0.5953 0.3941 0.6689 0.034 Uiso 1 1 calc R . .
C5 C 0.5306(4) 0.4531(2) 0.6422(3) 0.0275(16) Uani 1 1 d . . .
C6 C 0.5484(5) 0.4990(2) 0.6421(3) 0.0285(16) Uani 1 1 d . . .
H6 H 0.5008 0.5184 0.6246 0.034 Uiso 1 1 calc R . .
C7 C 0.4367(4) 0.4355(3) 0.6135(4) 0.0350(18) Uani 1 1 d . . .
C8 C 0.4312(6) 0.3868(3) 0.6362(6) 0.074(3) Uani 1 1 d U . .
H8A H 0.4690 0.3682 0.6208 0.111 Uiso 1 1 calc R . .
H8B H 0.3715 0.3763 0.6153 0.111 Uiso 1 1 calc R . .
H8C H 0.4496 0.3853 0.6867 0.111 Uiso 1 1 calc R . .
C9 C 0.3748(5) 0.4638(3) 0.6369(5) 0.055(2) Uani 1 1 d . . .
H9A H 0.3921 0.4621 0.6873 0.082 Uiso 1 1 calc R . .
H9B H 0.3158 0.4527 0.6151 0.082 Uiso 1 1 calc R . .
H9C H 0.3774 0.4944 0.6232 0.082 Uiso 1 1 calc R . .
C10 C 0.4048(6) 0.4358(4) 0.5332(5) 0.065(3) Uani 1 1 d U . .
H10A H 0.4067 0.4658 0.5168 0.098 Uiso 1 1 calc R . .
H10B H 0.3453 0.4248 0.5142 0.098 Uiso 1 1 calc R . .
H10C H 0.4421 0.4168 0.5179 0.098 Uiso 1 1 calc R . .
C11 C 0.7577(4) 0.4087(2) 0.7247(3) 0.0276(15) Uani 1 1 d . . .
H11 H 0.7459 0.3794 0.7081 0.033 Uiso 1 1 calc R . .
C12 C 0.8899(5) 0.3785(2) 0.8008(3) 0.0276(16) Uani 1 1 d . . .
C13 C 0.9797(4) 0.3878(2) 0.8198(3) 0.0249(15) Uani 1 1 d . . .
C14 C 1.0410(5) 0.3544(2) 0.8484(3) 0.0294(16) Uani 1 1 d . . .
H14 H 1.1009 0.3607 0.8625 0.035 Uiso 1 1 calc R . .
C15 C 1.0131(5) 0.3114(2) 0.8559(4) 0.0322(17) Uani 1 1 d . . .
H15 H 1.0541 0.2886 0.8734 0.039 Uiso 1 1 calc R . .
C16 C 0.9233(5) 0.3025(3) 0.8371(4) 0.0356(18) Uani 1 1 d . . .
H16 H 0.9049 0.2738 0.8432 0.043 Uiso 1 1 calc R . .
C17 C 0.8620(4) 0.3358(2) 0.8096(4) 0.0294(16) Uani 1 1 d . . .
H17 H 0.8023 0.3296 0.7969 0.035 Uiso 1 1 calc R . .
C18 C 1.0703(4) 0.4393(2) 0.7924(3) 0.0246(15) Uani 1 1 d . . .
H18 H 1.0985 0.4142 0.7832 0.030 Uiso 1 1 calc R . .
C19 C 1.1058(4) 0.4834(2) 0.7868(3) 0.0252(15) Uani 1 1 d . . .
C20 C 1.0550(4) 0.5230(2) 0.7732(3) 0.0246(15) Uani 1 1 d . . .
C21 C 1.1003(4) 0.5638(2) 0.7806(3) 0.0264(15) Uani 1 1 d . . .
C22 C 1.1916(4) 0.5638(2) 0.8004(3) 0.0273(15) Uani 1 1 d . . .
H22 H 1.2202 0.5914 0.8066 0.033 Uiso 1 1 calc R . .
C23 C 1.2428(4) 0.5248(2) 0.8115(4) 0.0276(15) Uani 1 1 d . . .
C24 C 1.1970(4) 0.4850(2) 0.8037(4) 0.0283(16) Uani 1 1 d . . .
H24 H 1.2281 0.4582 0.8100 0.034 Uiso 1 1 calc R . .
C25 C 1.3426(5) 0.5275(3) 0.8341(4) 0.0361(18) Uani 1 1 d . . .
C26 C 1.3664(5) 0.5536(3) 0.7783(5) 0.056(2) Uani 1 1 d . . .
H26A H 1.3441 0.5379 0.7341 0.084 Uiso 1 1 calc R . .
H26B H 1.4293 0.5561 0.7932 0.084 Uiso 1 1 calc R . .
H26C H 1.3407 0.5830 0.7728 0.084 Uiso 1 1 calc R . .
C27 C 1.3842(5) 0.4808(3) 0.8417(5) 0.049(2) Uani 1 1 d . . .
H27A H 1.3727 0.4646 0.8783 0.074 Uiso 1 1 calc R . .
H27B H 1.4466 0.4837 0.8537 0.074 Uiso 1 1 calc R . .
H27C H 1.3592 0.4649 0.7979 0.074 Uiso 1 1 calc R . .
C28 C 1.3801(5) 0.5519(4) 0.9048(5) 0.068(3) Uani 1 1 d . . .
H28A H 1.3538 0.5811 0.9006 0.102 Uiso 1 1 calc R . .
H28B H 1.4427 0.5549 0.9182 0.102 Uiso 1 1 calc R . .
H28C H 1.3672 0.5350 0.9402 0.102 Uiso 1 1 calc R . .
C29 C 1.0560(4) 0.6088(2) 0.7720(3) 0.0255(15) Uani 1 1 d . . .
C30 C 0.9866(4) 0.6208(2) 0.7090(3) 0.0255(15) Uani 1 1 d . . .
C31 C 0.9638(4) 0.6667(2) 0.6972(3) 0.0245(15) Uani 1 1 d . . .
C32 C 1.0000(4) 0.6984(2) 0.7507(3) 0.0267(15) Uani 1 1 d . . .
H32 H 0.9818 0.7281 0.7428 0.032 Uiso 1 1 calc R . .
C33 C 1.0637(4) 0.6860(2) 0.8164(4) 0.0297(16) Uani 1 1 d . . .
C34 C 1.0907(4) 0.6418(2) 0.8241(3) 0.0251(15) Uani 1 1 d . . .
H34 H 1.1346 0.6334 0.8662 0.030 Uiso 1 1 calc R . .
C35 C 1.1035(5) 0.7218(2) 0.8741(3) 0.0302(16) Uani 1 1 d . . .
C36 C 1.0306(5) 0.7395(3) 0.8987(4) 0.0405(19) Uani 1 1 d . . .
H36A H 0.9857 0.7538 0.8598 0.061 Uiso 1 1 calc R . .
H36B H 1.0552 0.7608 0.9361 0.061 Uiso 1 1 calc R . .
H36C H 1.0053 0.7149 0.9153 0.061 Uiso 1 1 calc R . .
C37 C 1.1418(5) 0.7605(3) 0.8437(4) 0.0392(19) Uani 1 1 d . . .
H37A H 1.1859 0.7489 0.8271 0.059 Uiso 1 1 calc R . .
H37B H 1.1680 0.7824 0.8798 0.059 Uiso 1 1 calc R . .
H37C H 1.0955 0.7743 0.8052 0.059 Uiso 1 1 calc R . .
C38 C 1.1789(5) 0.7019(3) 0.9379(4) 0.0378(19) Uani 1 1 d . . .
H38A H 1.1558 0.6788 0.9593 0.057 Uiso 1 1 calc R . .
H38B H 1.2045 0.7252 0.9719 0.057 Uiso 1 1 calc R . .
H38C H 1.2231 0.6895 0.9223 0.057 Uiso 1 1 calc R . .
C39 C 0.9087(4) 0.6790(2) 0.6245(3) 0.0284(16) Uani 1 1 d . . .
H39 H 0.8970 0.6570 0.5899 0.034 Uiso 1 1 calc R . .
C40 C 0.8254(4) 0.7244(2) 0.5325(3) 0.0266(15) Uani 1 1 d . . .
C41 C 0.7349(5) 0.7157(2) 0.5053(3) 0.0291(16) Uani 1 1 d . . .
C42 C 0.6870(5) 0.7262(2) 0.4341(4) 0.0317(17) Uani 1 1 d . . .
H42 H 0.6266 0.7210 0.4156 0.038 Uiso 1 1 calc R . .
C43 C 0.7286(5) 0.7440(3) 0.3911(4) 0.0352(18) Uani 1 1 d . . .
H43 H 0.6960 0.7504 0.3441 0.042 Uiso 1 1 calc R . .
C44 C 0.8190(5) 0.7523(3) 0.4181(4) 0.0379(18) Uani 1 1 d . . .
H44 H 0.8473 0.7639 0.3895 0.045 Uiso 1 1 calc R . .
C45 C 0.8660(5) 0.7427(2) 0.4889(4) 0.0332(17) Uani 1 1 d . . .
H45 H 0.9261 0.7487 0.5075 0.040 Uiso 1 1 calc R . .
C46 C 0.7108(4) 0.6592(2) 0.5719(3) 0.0276(16) Uani 1 1 d . . .
H46 H 0.7526 0.6436 0.5596 0.033 Uiso 1 1 calc R . .
C47 C 0.6711(4) 0.6372(2) 0.6177(3) 0.0264(15) Uani 1 1 d . . .
C48 C 0.6904(4) 0.5916(2) 0.6338(3) 0.0257(15) Uani 1 1 d . . .
C49 C 0.6373(4) 0.5676(2) 0.6645(3) 0.0266(15) Uani 1 1 d . . .
C50 C 0.5780(4) 0.5926(2) 0.6861(3) 0.0260(15) Uani 1 1 d . . .
H50 H 0.5449 0.5773 0.7079 0.031 Uiso 1 1 calc R . .
C51 C 0.5656(4) 0.6390(2) 0.6766(4) 0.0293(16) Uani 1 1 d . . .
C52 C 0.6103(4) 0.6604(2) 0.6391(3) 0.0271(15) Uani 1 1 d . . .
H52 H 0.5998 0.6906 0.6279 0.032 Uiso 1 1 calc R . .
C53 C 0.5000(5) 0.6630(3) 0.7031(4) 0.0340(17) Uani 1 1 d . . .
C54 C 0.4979(6) 0.7135(3) 0.6901(5) 0.059(3) Uani 1 1 d . . .
H54A H 0.5565 0.7254 0.7100 0.088 Uiso 1 1 calc R . .
H54B H 0.4612 0.7277 0.7119 0.088 Uiso 1 1 calc R . .
H54C H 0.4745 0.7192 0.6402 0.088 Uiso 1 1 calc R . .
C55 C 0.4079(5) 0.6442(3) 0.6657(4) 0.048(2) Uani 1 1 d . . .
H55A H 0.3881 0.6519 0.6165 0.072 Uiso 1 1 calc R . .
H55B H 0.3684 0.6567 0.6862 0.072 Uiso 1 1 calc R . .
H55C H 0.4092 0.6121 0.6707 0.072 Uiso 1 1 calc R . .
C56 C 0.5263(5) 0.6561(3) 0.7828(4) 0.044(2) Uani 1 1 d . . .
H56A H 0.5236 0.6247 0.7926 0.067 Uiso 1 1 calc R . .
H56B H 0.4866 0.6724 0.7992 0.067 Uiso 1 1 calc R . .
H56C H 0.5853 0.6669 0.8065 0.067 Uiso 1 1 calc R . .
C57 C 0.8064(6) 0.6411(3) 0.8185(4) 0.049(2) Uani 1 1 d . . .
H57A H 0.8664 0.6496 0.8279 0.073 Uiso 1 1 calc R . .
H57B H 0.7831 0.6587 0.8474 0.073 Uiso 1 1 calc R . .
H57C H 0.7721 0.6463 0.7696 0.073 Uiso 1 1 calc R . .
C58 C 0.8026(5) 0.5922(2) 0.8352(3) 0.0331(17) Uani 1 1 d . . .
C59 C 0.7296(5) 0.5745(3) 0.8472(4) 0.0347(18) Uani 1 1 d . . .
H59 H 0.6879 0.5945 0.8513 0.042 Uiso 1 1 calc R . .
C60 C 0.7157(4) 0.5297(3) 0.8533(3) 0.0342(18) Uani 1 1 d . . .
C61 C 0.6296(5) 0.5130(3) 0.8561(5) 0.047(2) Uani 1 1 d . . .
H61A H 0.5938 0.5013 0.8108 0.070 Uiso 1 1 calc R . .
H61B H 0.5992 0.5373 0.8685 0.070 Uiso 1 1 calc R . .
H61C H 0.6409 0.4897 0.8909 0.070 Uiso 1 1 calc R . .
C62 C 0.9963(5) 0.3892(3) 1.0083(4) 0.0365(18) Uani 1 1 d . . .
H62A H 0.9740 0.3965 1.0448 0.055 Uiso 1 1 calc R . .
H62B H 1.0539 0.3762 1.0291 0.055 Uiso 1 1 calc R . .
H62C H 0.9575 0.3681 0.9762 0.055 Uiso 1 1 calc R . .
C63 C 1.0019(5) 0.4312(2) 0.9690(3) 0.0296(16) Uani 1 1 d . . .
C64 C 1.0821(5) 0.4528(2) 0.9832(4) 0.0302(16) Uani 1 1 d . . .
H64 H 1.1324 0.4390 1.0143 0.036 Uiso 1 1 calc R . .
C65 C 1.0924(4) 0.4932(2) 0.9542(3) 0.0261(15) Uani 1 1 d . . .
C66 C 1.1813(4) 0.5168(3) 0.9765(4) 0.0328(18) Uani 1 1 d . . .
H66A H 1.1855 0.5332 0.9372 0.049 Uiso 1 1 calc R . .
H66B H 1.2276 0.4948 0.9917 0.049 Uiso 1 1 calc R . .
H66C H 1.1869 0.5371 1.0146 0.049 Uiso 1 1 calc R . .
C67 C 1.1255(5) 0.5315(3) 0.5813(4) 0.0392(19) Uani 1 1 d . . .
H67A H 1.1562 0.5354 0.6311 0.059 Uiso 1 1 calc R . .
H67B H 1.1481 0.5524 0.5560 0.059 Uiso 1 1 calc R . .
H67C H 1.1340 0.5014 0.5682 0.059 Uiso 1 1 calc R . .
C68 C 1.0290(4) 0.5400(2) 0.5637(3) 0.0288(16) Uani 1 1 d . . .
C69 C 0.9859(5) 0.5728(2) 0.5129(4) 0.0316(17) Uani 1 1 d . . .
H69 H 1.0192 0.5895 0.4929 0.038 Uiso 1 1 calc R . .
C70 C 0.8960(5) 0.5814(2) 0.4911(3) 0.0279(16) Uani 1 1 d . . .
C71 C 0.8542(5) 0.6140(3) 0.4314(4) 0.042(2) Uani 1 1 d . . .
H71A H 0.8276 0.5978 0.3881 0.063 Uiso 1 1 calc R . .
H71B H 0.8985 0.6339 0.4272 0.063 Uiso 1 1 calc R . .
H71C H 0.8099 0.6312 0.4410 0.063 Uiso 1 1 calc R . .
C72 C 0.6460(5) 0.4293(3) 0.4983(4) 0.054(2) Uani 1 1 d . . .
H72A H 0.6063 0.4447 0.5158 0.081 Uiso 1 1 calc R . .
H72B H 0.6368 0.3975 0.4994 0.081 Uiso 1 1 calc R . .
H72C H 0.6352 0.4386 0.4507 0.081 Uiso 1 1 calc R . .
C73 C 0.7397(5) 0.4404(3) 0.5440(4) 0.0351(18) Uani 1 1 d . . .
C74 C 0.8007(5) 0.4061(2) 0.5712(4) 0.0364(18) Uani 1 1 d . . .
H74 H 0.7838 0.3768 0.5568 0.044 Uiso 1 1 calc R . .
C75 C 0.8864(5) 0.4136(2) 0.6193(4) 0.0299(16) Uani 1 1 d . . .
C76 C 0.9500(5) 0.3752(2) 0.6418(4) 0.0380(19) Uani 1 1 d . . .
H76A H 1.0091 0.3863 0.6542 0.057 Uiso 1 1 calc R . .
H76B H 0.9378 0.3542 0.6036 0.057 Uiso 1 1 calc R . .
H76C H 0.9439 0.3605 0.6818 0.057 Uiso 1 1 calc R . .
O13 O 0.7120(7) 0.6084(4) 0.0295(6) 0.136(4) Uani 1 1 d U . .
C77 C 0.7194(6) 0.6584(3) 0.0205(5) 0.064(3) Uani 1 1 d . . .
H77A H 0.7480 0.6647 -0.0129 0.077 Uiso 1 1 calc R . .
H77B H 0.7528 0.6725 0.0653 0.077 Uiso 1 1 calc R . .
C78 C 0.6251(6) 0.6751(4) -0.0071(6) 0.075(3) Uani 1 1 d DU . .
H78A H 0.6192 0.7012 0.0194 0.091 Uiso 1 1 calc R . .
H78B H 0.6074 0.6833 -0.0564 0.091 Uiso 1 1 calc R . .
C79 C 0.5696(7) 0.6378(4) 0.0017(7) 0.090(4) Uani 1 1 d DU . .
H79A H 0.5606 0.6403 0.0463 0.108 Uiso 1 1 calc R . .
H79B H 0.5128 0.6374 -0.0365 0.108 Uiso 1 1 calc R . .
C80 C 0.6209(7) 0.5978(4) 0.0003(6) 0.080(3) Uani 1 1 d DU . .
H80A H 0.6076 0.5739 0.0274 0.097 Uiso 1 1 calc R . .
H80B H 0.6057 0.5874 -0.0479 0.097 Uiso 1 1 calc R . .
O14 O 0.7654(3) 0.28152(19) 0.3239(3) 0.0447(14) Uani 1 1 d . . .
C81 C 0.7995(6) 0.2828(3) 0.4000(4) 0.055(2) Uani 1 1 d . . .
H81A H 0.8262 0.2543 0.4192 0.066 Uiso 1 1 calc R . .
H81B H 0.7526 0.2891 0.4176 0.066 Uiso 1 1 calc R . .
C82 C 0.8677(6) 0.3200(3) 0.4205(5) 0.060(3) Uani 1 1 d . . .
H82A H 0.8700 0.3346 0.4638 0.072 Uiso 1 1 calc R . .
H82B H 0.9258 0.3085 0.4265 0.072 Uiso 1 1 calc R . .
C83 C 0.8350(6) 0.3516(3) 0.3588(4) 0.051(2) Uani 1 1 d . . .
H83A H 0.7901 0.3717 0.3628 0.061 Uiso 1 1 calc R . .
H83B H 0.8828 0.3692 0.3540 0.061 Uiso 1 1 calc R . .
C84 C 0.7977(6) 0.3195(3) 0.2985(4) 0.043(2) Uani 1 1 d . . .
H84A H 0.7504 0.3337 0.2604 0.051 Uiso 1 1 calc R . .
H84B H 0.8431 0.3104 0.2807 0.051 Uiso 1 1 calc R . .
O15 O 0.2036(4) 0.1466(2) 0.2770(4) 0.0611(17) Uani 1 1 d . . .
C85 C 0.1707(6) 0.1897(3) 0.2489(5) 0.064(3) Uani 1 1 d . . .
H85A H 0.1182 0.1972 0.2587 0.077 Uiso 1 1 calc R . .
H85B H 0.1567 0.1905 0.1983 0.077 Uiso 1 1 calc R . .
C86 C 0.2456(7) 0.2218(3) 0.2867(5) 0.066(3) Uani 1 1 d . . .
H86A H 0.2422 0.2321 0.3309 0.080 Uiso 1 1 calc R . .
H86B H 0.2451 0.2476 0.2574 0.080 Uiso 1 1 calc R . .
C87 C 0.3273(7) 0.1930(4) 0.2992(6) 0.072(3) Uani 1 1 d U . .
H87A H 0.3585 0.2025 0.2689 0.086 Uiso 1 1 calc R . .
H87B H 0.3670 0.1949 0.3480 0.086 Uiso 1 1 calc R . .
C88 C 0.2924(7) 0.1460(4) 0.2813(6) 0.069(3) Uani 1 1 d U . .
H88A H 0.2957 0.1367 0.2366 0.083 Uiso 1 1 calc R . .
H88B H 0.3266 0.1252 0.3176 0.083 Uiso 1 1 calc R . .
O16 O 0.6357(6) 0.3126(3) 0.6295(5) 0.108(3) Uani 1 1 d U . .
C89 C 0.6021(10) 0.3081(5) 0.5579(7) 0.110(5) Uani 1 1 d U . .
H89A H 0.6485 0.3123 0.5391 0.133 Uiso 1 1 calc R . .
H89B H 0.5575 0.3308 0.5375 0.133 Uiso 1 1 calc R . .
C90 C 0.5632(7) 0.2636(4) 0.5387(5) 0.074(3) Uani 1 1 d U . .
H90A H 0.5858 0.2488 0.5061 0.089 Uiso 1 1 calc R . .
H90B H 0.4995 0.2654 0.5173 0.089 Uiso 1 1 calc R . .
C91 C 0.5915(7) 0.2389(3) 0.6089(5) 0.063(3) Uani 1 1 d U . .
H91A H 0.5449 0.2194 0.6113 0.076 Uiso 1 1 calc R . .
H91B H 0.6440 0.2211 0.6162 0.076 Uiso 1 1 calc R . .
C92 C 0.6094(7) 0.2758(4) 0.6617(6) 0.081(4) Uani 1 1 d . . .
H92A H 0.5569 0.2832 0.6715 0.097 Uiso 1 1 calc R . .
H92B H 0.6560 0.2674 0.7055 0.097 Uiso 1 1 calc R . .
O17 O 0.3430(6) 0.6430(4) 0.1827(5) 0.115(3) Uani 1 1 d U . .
C93 C 0.3026(10) 0.6153(6) 0.1200(8) 0.123(5) Uani 1 1 d U . .
H93A H 0.2439 0.6267 0.0941 0.148 Uiso 1 1 calc R . .
H93B H 0.2964 0.5850 0.1349 0.148 Uiso 1 1 calc R . .
C94 C 0.3532(11) 0.6139(6) 0.0714(8) 0.131(6) Uani 1 1 d U . .
H94A H 0.3153 0.6157 0.0221 0.157 Uiso 1 1 calc R . .
H94B H 0.3911 0.5877 0.0792 0.157 Uiso 1 1 calc R . .
C95 C 0.4049(12) 0.6570(7) 0.0980(9) 0.163(7) Uani 1 1 d DU . .
H95A H 0.4675 0.6513 0.1113 0.196 Uiso 1 1 calc R . .
H95B H 0.3880 0.6794 0.0607 0.196 Uiso 1 1 calc R . .
C96 C 0.3862(14) 0.6743(7) 0.1605(10) 0.177(8) Uani 1 1 d DU . .
H96A H 0.4412 0.6816 0.1983 0.213 Uiso 1 1 calc R . .
H96B H 0.3510 0.7014 0.1476 0.213 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O1 U1 O2 73.08(15) . . ?
O1 U1 O8 147.57(16) . . ?
O2 U1 O8 78.15(15) . . ?
O1 U1 O6 79.95(16) . . ?
O2 U1 O6 144.96(15) . . ?
O8 U1 O6 118.63(16) . . ?
O1 U1 O5 82.28(15) . . ?
O2 U1 O5 81.84(16) . . ?
O8 U1 O5 79.10(16) . . ?
O6 U1 O5 72.62(17) . . ?
O1 U1 O7 140.86(16) . . ?
O2 U1 O7 137.08(15) . . ?
O8 U1 O7 71.51(16) . . ?
O6 U1 O7 77.54(16) . . ?
O5 U1 O7 119.97(15) . . ?
O1 U1 N1 71.04(16) . . ?
O2 U1 N1 106.67(16) . . ?
O8 U1 N1 132.95(16) . . ?
O6 U1 N1 84.59(17) . . ?
O5 U1 N1 147.57(16) . . ?
O7 U1 N1 75.30(16) . . ?
O1 U1 N2 105.60(16) . . ?
O2 U1 N2 70.37(16) . . ?
O8 U1 N2 77.81(16) . . ?
O6 U1 N2 140.02(17) . . ?
O5 U1 N2 146.84(17) . . ?
O7 U1 N2 74.04(16) . . ?
N1 U1 N2 61.45(16) . . ?
O4 U2 O3 86.95(17) . . ?
O4 U2 O11 82.19(17) . . ?
O3 U2 O11 157.73(16) . . ?
O4 U2 O9 148.58(17) . . ?
O3 U2 O9 75.43(17) . . ?
O11 U2 O9 104.61(17) . . ?
O4 U2 O10 79.94(16) . . ?
O3 U2 O10 78.77(16) . . ?
O11 U2 O10 80.22(16) . . ?
O9 U2 O10 71.32(16) . . ?
O4 U2 O12 139.82(17) . . ?
O3 U2 O12 128.62(16) . . ?
O11 U2 O12 69.43(16) . . ?
O9 U2 O12 68.84(16) . . ?
O10 U2 O12 120.44(16) . . ?
O4 U2 O2 110.67(15) . . ?
O3 U2 O2 71.38(15) . . ?
O11 U2 O2 130.73(15) . . ?
O9 U2 O2 88.38(15) . . ?
O10 U2 O2 147.37(15) . . ?
O12 U2 O2 71.90(15) . . ?
O4 U2 O1 68.48(15) . . ?
O3 U2 O1 114.70(15) . . ?
O11 U2 O1 79.19(15) . . ?
O9 U2 O1 142.63(15) . . ?
O10 U2 O1 144.18(14) . . ?
O12 U2 O1 78.45(15) . . ?
O2 U2 O1 64.01(13) . . ?
C2 O1 U1 126.7(4) . . ?
C2 O1 U2 121.8(4) . . ?
U1 O1 U2 109.50(17) . . ?
C20 O2 U1 124.8(4) . . ?
C20 O2 U2 120.3(4) . . ?
U1 O2 U2 113.04(16) . . ?
C30 O3 U2 148.8(4) . . ?
C48 O4 U2 160.9(4) . . ?
C58 O5 U1 135.0(5) . . ?
C60 O6 U1 135.4(5) . . ?
C63 O7 U1 133.4(4) . . ?
C65 O8 U1 133.6(4) . . ?
C68 O9 U2 131.9(5) . . ?
C70 O10 U2 131.8(4) . . ?
C73 O11 U2 140.5(5) . . ?
C75 O12 U2 137.7(4) . . ?
C11 N1 C12 118.3(6) . . ?
C11 N1 U1 126.6(5) . . ?
C12 N1 U1 115.1(4) . . ?
C18 N2 C13 118.0(6) . . ?
C18 N2 U1 127.8(4) . . ?
C13 N2 U1 114.2(4) . . ?
C39 N3 C40 116.6(6) . . ?
C46 N4 C41 115.6(6) . . ?
C6 C1 C2 117.7(6) . . ?
C6 C1 C49 115.6(6) . . ?
C2 C1 C49 126.7(6) . . ?
O1 C2 C3 120.0(6) . . ?
O1 C2 C1 121.8(6) . . ?
C3 C2 C1 118.2(6) . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 C11 114.9(6) . . ?
C2 C3 C11 123.4(6) . . ?
C3 C4 C5 121.7(7) . . ?
C6 C5 C4 116.0(6) . . ?
C6 C5 C7 121.2(6) . . ?
C4 C5 C7 122.8(6) . . ?
C5 C6 C1 124.6(6) . . ?
C9 C7 C5 112.3(6) . . ?
C9 C7 C10 109.0(7) . . ?
C5 C7 C10 108.4(7) . . ?
C9 C7 C8 108.3(8) . . ?
C5 C7 C8 111.8(6) . . ?
C10 C7 C8 106.9(7) . . ?
N1 C11 C3 126.1(6) . . ?
C17 C12 C13 120.3(6) . . ?
C17 C12 N1 124.8(6) . . ?
C13 C12 N1 114.9(6) . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 N2 123.8(6) . . ?
C12 C13 N2 116.3(6) . . ?
C13 C14 C15 119.8(7) . . ?
C14 C15 C16 119.9(7) . . ?
C17 C16 C15 120.6(7) . . ?
C16 C17 C12 119.5(7) . . ?
N2 C18 C19 123.8(6) . . ?
C24 C19 C20 121.0(6) . . ?
C24 C19 C18 115.3(6) . . ?
C20 C19 C18 123.3(6) . . ?
O2 C20 C21 122.2(6) . . ?
O2 C20 C19 120.6(6) . . ?
C21 C20 C19 117.1(6) . . ?
C22 C21 C20 119.8(7) . . ?
C22 C21 C29 116.7(6) . . ?
C20 C21 C29 123.4(6) . . ?
C21 C22 C23 123.8(7) . . ?
C24 C23 C22 115.4(6) . . ?
C24 C23 C25 123.6(6) . . ?
C22 C23 C25 120.9(6) . . ?
C23 C24 C19 122.7(7) . . ?
C23 C25 C28 109.2(7) . . ?
C23 C25 C27 111.5(6) . . ?
C28 C25 C27 109.0(7) . . ?
C23 C25 C26 109.2(6) . . ?
C28 C25 C26 109.4(7) . . ?
C27 C25 C26 108.3(7) . . ?
C34 C29 C30 118.5(6) . . ?
C34 C29 C21 119.5(6) . . ?
C30 C29 C21 121.6(6) . . ?
O3 C30 C29 121.1(6) . . ?
O3 C30 C31 120.4(6) . . ?
C29 C30 C31 118.2(6) . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 C39 123.0(6) . . ?
C30 C31 C39 116.0(6) . . ?
C31 C32 C33 121.2(6) . . ?
C34 C33 C32 116.8(6) . . ?
C34 C33 C35 123.0(6) . . ?
C32 C33 C35 120.1(6) . . ?
C33 C34 C29 124.0(6) . . ?
C36 C35 C37 110.3(6) . . ?
C36 C35 C33 108.7(6) . . ?
C37 C35 C33 109.4(6) . . ?
C36 C35 C38 109.3(6) . . ?
C37 C35 C38 108.1(6) . . ?
C33 C35 C38 111.1(6) . . ?
N3 C39 C31 124.1(6) . . ?
C45 C40 C41 119.6(6) . . ?
C45 C40 N3 119.4(6) . . ?
C41 C40 N3 120.8(6) . . ?
C40 C41 N4 121.8(6) . . ?
C40 C41 C42 118.7(6) . . ?
N4 C41 C42 119.5(6) . . ?
C43 C42 C41 121.0(7) . . ?
C42 C43 C44 120.3(7) . . ?
C45 C44 C43 118.6(7) . . ?
C44 C45 C40 121.8(7) . . ?
N4 C46 C47 122.7(7) . . ?
C52 C47 C48 121.9(6) . . ?
C52 C47 C46 119.9(6) . . ?
C48 C47 C46 117.9(6) . . ?
O4 C48 C47 120.7(6) . . ?
O4 C48 C49 121.5(6) . . ?
C47 C48 C49 117.8(6) . . ?
C50 C49 C48 117.5(6) . . ?
C50 C49 C1 118.7(6) . . ?
C48 C49 C1 123.3(6) . . ?
C51 C50 C49 124.1(6) . . ?
C52 C51 C50 116.8(6) . . ?
C52 C51 C53 123.4(6) . . ?
C50 C51 C53 119.7(6) . . ?
C51 C52 C47 121.0(6) . . ?
C55 C53 C54 108.6(7) . . ?
C55 C53 C56 109.2(6) . . ?
C54 C53 C56 107.1(7) . . ?
C55 C53 C51 109.8(6) . . ?
C54 C53 C51 112.0(6) . . ?
C56 C53 C51 110.1(6) . . ?
O5 C58 C59 124.1(7) . . ?
O5 C58 C57 115.1(7) . . ?
C59 C58 C57 120.8(7) . . ?
C60 C59 C58 124.3(7) . . ?
O6 C60 C59 125.0(7) . . ?
O6 C60 C61 114.0(7) . . ?
C59 C60 C61 120.9(7) . . ?
O7 C63 C64 123.4(7) . . ?
O7 C63 C62 116.1(6) . . ?
C64 C63 C62 120.5(6) . . ?
C65 C64 C63 124.5(7) . . ?
O8 C65 C64 123.8(6) . . ?
O8 C65 C66 114.6(6) . . ?
C64 C65 C66 121.6(6) . . ?
O9 C68 C69 123.6(6) . . ?
O9 C68 C67 116.7(7) . . ?
C69 C68 C67 119.6(7) . . ?
C70 C69 C68 123.4(7) . . ?
O10 C70 C69 125.2(6) . . ?
O10 C70 C71 115.3(6) . . ?
C69 C70 C71 119.5(6) . . ?
O11 C73 C74 123.8(7) . . ?
O11 C73 C72 116.0(7) . . ?
C74 C73 C72 120.1(7) . . ?
C73 C74 C75 123.2(7) . . ?
O12 C75 C74 123.3(7) . . ?
O12 C75 C76 116.9(6) . . ?
C74 C75 C76 119.7(7) . . ?
C80 O13 C77 106.6(9) . . ?
O13 C77 C78 104.7(8) . . ?
C79 C78 C77 106.8(9) . . ?
C80 C79 C78 103.4(9) . . ?
O13 C80 C79 109.1(10) . . ?
C84 O14 C81 108.6(6) . . ?
O14 C81 C82 105.8(7) . . ?
C83 C82 C81 103.1(7) . . ?
C84 C83 C82 101.4(7) . . ?
O14 C84 C83 107.8(6) . . ?
C88 O15 C85 105.3(7) . . ?
O15 C85 C86 104.3(8) . . ?
C85 C86 C87 102.9(8) . . ?
C88 C87 C86 104.6(8) . . ?
O15 C88 C87 107.0(9) . . ?
C89 O16 C92 110.1(10) . . ?
O16 C89 C90 110.0(11) . . ?
C89 C90 C91 103.5(9) . . ?
C92 C91 C90 103.5(9) . . ?
O16 C92 C91 104.6(9) . . ?
C96 O17 C93 103.0(12) . . ?
O17 C93 C94 114.2(13) . . ?
C93 C94 C95 96.1(13) . . ?
C96 C95 C94 109.5(16) . . ?
O17 C96 C95 109.9(17) . . ?
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
U1 O1 2.295(4) . ?
U1 O2 2.296(4) . ?
U1 O8 2.303(4) . ?
U1 O6 2.312(5) . ?
U1 O5 2.340(4) . ?
U1 O7 2.344(4) . ?
U1 N1 2.572(6) . ?
U1 N2 2.587(5) . ?
U1 U2 4.0252(4) . ?
U2 O4 2.182(5) . ?
U2 O3 2.213(4) . ?
U2 O11 2.332(4) . ?
U2 O9 2.346(5) . ?
U2 O10 2.355(4) . ?
U2 O12 2.423(5) . ?
U2 O2 2.527(4) . ?
U2 O1 2.628(5) . ?
O1 C2 1.357(8) . ?
O1 O4 2.732(6) . ?
O1 O2 2.734(6) . ?
O1 N1 2.837(7) . ?
O2 C20 1.346(8) . ?
O2 O3 2.777(6) . ?
O2 N2 2.824(7) . ?
O3 C30 1.320(8) . ?
O3 O4 3.024(6) . ?
O3 N3 4.007(7) . ?
O4 C48 1.332(8) . ?
O4 N4 4.073(7) . ?
O5 C58 1.276(8) . ?
O6 C60 1.301(9) . ?
O7 C63 1.284(8) . ?
O8 C65 1.294(8) . ?
O9 C68 1.278(8) . ?
O10 C70 1.281(8) . ?
O11 C73 1.274(9) . ?
O12 C75 1.271(8) . ?
N1 C11 1.276(8) . ?
N1 C12 1.435(8) . ?
N1 N2 2.636(7) . ?
N2 C18 1.287(8) . ?
N2 C13 1.430(8) . ?
N3 C39 1.278(9) . ?
N3 C40 1.434(8) . ?
N3 N4 2.873(8) . ?
N4 C46 1.288(9) . ?
N4 C41 1.406(9) . ?
C1 C6 1.412(9) . ?
C1 C2 1.416(9) . ?
C1 C49 1.483(9) . ?
C2 C3 1.412(10) . ?
C3 C4 1.392(9) . ?
C3 C11 1.451(9) . ?
C4 C5 1.397(9) . ?
C5 C6 1.397(10) . ?
C5 C7 1.519(9) . ?
C7 C9 1.514(11) . ?
C7 C10 1.523(11) . ?
C7 C8 1.537(12) . ?
C12 C17 1.385(10) . ?
C12 C13 1.398(9) . ?
C13 C14 1.381(9) . ?
C14 C15 1.384(10) . ?
C15 C16 1.395(10) . ?
C16 C17 1.373(10) . ?
C18 C19 1.458(9) . ?
C19 C24 1.399(9) . ?
C19 C20 1.408(9) . ?
C20 C21 1.402(9) . ?
C21 C22 1.392(9) . ?
C21 C29 1.502(10) . ?
C22 C23 1.401(10) . ?
C23 C24 1.379(10) . ?
C23 C25 1.522(9) . ?
C25 C28 1.526(12) . ?
C25 C27 1.529(11) . ?
C25 C26 1.534(11) . ?
C29 C34 1.405(9) . ?
C29 C30 1.414(9) . ?
C30 C31 1.415(9) . ?
C31 C32 1.399(9) . ?
C31 C39 1.469(9) . ?
C32 C33 1.413(9) . ?
C33 C34 1.380(10) . ?
C33 C35 1.544(9) . ?
C35 C36 1.536(10) . ?
C35 C37 1.542(10) . ?
C35 C38 1.545(9) . ?
C40 C45 1.395(10) . ?
C40 C41 1.397(9) . ?
C41 C42 1.408(9) . ?
C42 C43 1.389(10) . ?
C43 C44 1.394(10) . ?
C44 C45 1.392(10) . ?
C46 C47 1.465(9) . ?
C47 C52 1.398(9) . ?
C47 C48 1.407(9) . ?
C48 C49 1.427(9) . ?
C49 C50 1.408(9) . ?
C50 C51 1.401(10) . ?
C51 C52 1.385(10) . ?
C51 C53 1.533(10) . ?
C53 C55 1.521(10) . ?
C53 C54 1.527(11) . ?
C53 C56 1.532(10) . ?
C57 C58 1.503(11) . ?
C58 C59 1.399(10) . ?
C59 C60 1.367(11) . ?
C60 C61 1.507(10) . ?
C62 C63 1.504(10) . ?
C63 C64 1.389(10) . ?
C64 C65 1.378(10) . ?
C65 C66 1.522(9) . ?
C67 C68 1.501(10) . ?
C68 C69 1.409(10) . ?
C69 C70 1.390(9) . ?
C70 C71 1.510(9) . ?
C72 C73 1.509(10) . ?
C73 C74 1.392(10) . ?
C74 C75 1.401(10) . ?
C75 C76 1.498(10) . ?
O13 C80 1.419(13) . ?
O13 C77 1.512(14) . ?
C77 C78 1.515(13) . ?
C78 C79 1.483(17) . ?
C79 C80 1.463(9) . ?
O14 C84 1.421(9) . ?
O14 C81 1.443(10) . ?
C81 C82 1.516(13) . ?
C82 C83 1.505(12) . ?
C83 C84 1.500(11) . ?
O15 C88 1.415(11) . ?
O15 C85 1.427(10) . ?
C85 C86 1.522(13) . ?
C86 C87 1.525(14) . ?
C87 C88 1.505(14) . ?
O16 C89 1.364(14) . ?
O16 C92 1.419(14) . ?
C89 C90 1.460(16) . ?
C90 C91 1.521(13) . ?
C91 C92 1.489(14) . ?
O17 C96 1.34(2) . ?
O17 C93 1.460(15) . ?
C93 C94 1.499(18) . ?
C94 C95 1.53(2) . ?
C95 C96 1.50(3) . ?
