#------------------------------------------------------------------------------
#$Date: 2016-03-09 13:12:16 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178046 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020669.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_4020669
loop_
_publ_author_name
'Teh-Chang Chou'
'Ching-Lun Hwa'
'Jin-Ju Lin'
'Kung-Ching Liao'
'Jui-Chang Tseng'
_publ_section_title
;
 Bicyclo[2.2.2]octene-Based "Crab-like" Molecules:
 Synthesis, Complexation, Luminescence Properties,
 and Solid-State Structures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9717
_journal_page_last               9726
_journal_paper_doi               10.1021/jo051006f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C132 H126 O12'
_chemical_formula_weight         1904.33
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.94(3)
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                106.06(3)
_cell_formula_units_Z            2
_cell_length_a                   12.119(2)
_cell_length_b                   21.628(4)
_cell_length_c                   21.812(4)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      -23
_cell_volume                     4935.7(17)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59277
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9586
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chuncky
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         2.499
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.518
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         23497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.518
_refine_ls_R_factor_all          0.2508
_refine_ls_R_factor_gt           0.1973
_refine_ls_shift/su_max          0.871
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5862
_refine_ls_wR_factor_ref         0.6238
_reflns_number_gt                14211
_reflns_number_total             23497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo051006fsi20050810_110723.cif
_cod_data_source_block           compound21
_cod_database_code               4020669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5252(4) 0.1659(3) 0.5235(2) 0.0309(11) Uani 1 1 d . . .
O5 O 0.2666(3) 0.2203(2) 0.5809(2) 0.0372(9) Uani 1 1 d . . .
O6 O 0.7233(3) 0.21578(19) 0.57674(18) 0.0321(8) Uani 1 1 d . . .
C2 C 0.4109(4) 0.1676(3) 0.5248(3) 0.0335(11) Uani 1 1 d . . .
C3 C 0.6106(4) 0.2179(3) 0.5783(2) 0.0283(10) Uani 1 1 d . . .
C4 C 0.5821(4) 0.2727(3) 0.6306(3) 0.0301(11) Uani 1 1 d . . .
C5 C 0.3818(4) 0.2206(3) 0.5794(3) 0.0300(11) Uani 1 1 d . . .
C6 C 0.4672(4) 0.2733(3) 0.6303(2) 0.0284(10) Uani 1 1 d . . .
C7 C 0.5433(5) 0.1085(3) 0.4575(2) 0.0339(11) Uani 1 1 d . . .
H7 H 0.6225 0.1057 0.4591 0.041 Uiso 1 1 calc R . .
C8 C 0.5158(5) 0.1321(3) 0.4020(3) 0.0370(12) Uani 1 1 d . . .
H8 H 0.5670 0.1808 0.4152 0.044 Uiso 1 1 calc R . .
C9 C 0.3885(5) 0.1350(3) 0.4044(3) 0.0393(13) Uani 1 1 d . . .
H9 H 0.3915 0.1850 0.4193 0.047 Uiso 1 1 calc R . .
C10 C 0.3478(5) 0.0395(3) 0.4458(3) 0.0427(14) Uani 1 1 d . . .
H10 H 0.2856 -0.0002 0.4394 0.051 Uiso 1 1 calc R . .
C11 C 0.6640(4) 0.3383(3) 0.6879(3) 0.0299(11) Uani 1 1 d . . .
H11 H 0.7434 0.3357 0.6884 0.036 Uiso 1 1 calc R . .
C12 C 0.3330(5) 0.1114(3) 0.4575(3) 0.0392(13) Uani 1 1 d . . .
H12 H 0.2519 0.1108 0.4587 0.047 Uiso 1 1 calc R . .
C13 C 0.4543(5) 0.0384(3) 0.4456(3) 0.0421(13) Uani 1 1 d . . .
H13 H 0.4744 -0.0023 0.4387 0.051 Uiso 1 1 calc R . .
C14 C 0.5265(4) 0.4016(2) 0.6706(2) 0.0270(10) Uani 1 1 d . . .
H14 H 0.4976 0.3897 0.6237 0.032 Uiso 1 1 calc R . .
O8 O 0.4825(5) 0.1920(3) 0.3147(2) 0.0668(15) Uani 1 1 d . . .
C15 C 0.4521(4) 0.3402(3) 0.6887(3) 0.0329(11) Uani 1 1 d . . .
H15 H 0.3707 0.3389 0.6902 0.039 Uiso 1 1 calc R . .
O7 O 0.6389(4) 0.4997(2) 0.6256(2) 0.0488(11) Uani 1 1 d . . .
C16 C 0.6542(4) 0.4004(3) 0.6719(3) 0.0282(10) Uani 1 1 d . . .
H16 H 0.6750 0.3903 0.6260 0.034 Uiso 1 1 calc R . .
C17 C 0.5082(6) 0.3471(3) 0.7540(3) 0.0472(15) Uani 1 1 d . . .
H17 H 0.4696 0.3516 0.7917 0.057 Uiso 1 1 calc R . .
C18 C 0.6194(6) 0.3464(3) 0.7532(3) 0.0422(13) Uani 1 1 d . . .
H18 H 0.6639 0.3505 0.7903 0.051 Uiso 1 1 calc R . .
C19 C 0.5182(6) 0.0866(3) 0.3246(3) 0.0468(14) Uani 1 1 d . . .
H19 H 0.5954 0.0902 0.3102 0.056 Uiso 1 1 calc R . .
C20 C 0.4370(6) 0.0136(3) 0.2991(3) 0.0524(16) Uani 1 1 d . . .
H20 H 0.4577 -0.0283 0.2845 0.063 Uiso 1 1 calc R . .
C21 C 0.4400(7) 0.1175(4) 0.2947(3) 0.0588(18) Uani 1 1 d . . .
H21 H 0.4252 0.0913 0.2448 0.071 Uiso 1 1 calc R . .
C22 C 0.3284(6) 0.0173(3) 0.3004(3) 0.0525(16) Uani 1 1 d . . .
H22 H 0.2610 -0.0212 0.2875 0.063 Uiso 1 1 calc R . .
C23 C 0.3351(6) 0.0921(3) 0.3254(3) 0.0500(16) Uani 1 1 d . . .
H23 H 0.2647 0.1008 0.3136 0.060 Uiso 1 1 calc R . .
C24 C 0.7235(4) 0.4810(3) 0.7203(3) 0.0332(12) Uani 1 1 d . . .
H24 H 0.8065 0.4953 0.7171 0.040 Uiso 1 1 calc R . .
C25 C 0.7135(6) 0.5820(3) 0.5783(3) 0.0459(14) Uani 1 1 d . . .
C26 C 0.5368(5) 0.4815(3) 0.7156(3) 0.0435(14) Uani 1 1 d . . .
H26 H 0.4696 0.4963 0.7097 0.052 Uiso 1 1 calc R . .
C27 C 0.5841(7) 0.5036(3) 0.7878(3) 0.0580(18) Uani 1 1 d . . .
H27 H 0.5428 0.5156 0.8248 0.070 Uiso 1 1 calc R . .
C28 C 0.6927(6) 0.5036(3) 0.7913(3) 0.0528(16) Uani 1 1 d . . .
H28 H 0.7410 0.5155 0.8304 0.063 Uiso 1 1 calc R . .
C29 C 0.7472(6) 0.1780(4) 0.6122(4) 0.0582(18) Uani 1 1 d . . .
H29A H 0.7495 0.2056 0.6603 0.087 Uiso 1 1 calc R . .
H29B H 0.8207 0.1699 0.6032 0.087 Uiso 1 1 calc R . .
H29C H 0.6876 0.1328 0.5970 0.087 Uiso 1 1 calc R . .
C30 C 0.2061(6) 0.1825(4) 0.6156(4) 0.0585(18) Uani 1 1 d . . .
H30A H 0.2156 0.1357 0.5974 0.088 Uiso 1 1 calc R . .
H30B H 0.1253 0.1780 0.6098 0.088 Uiso 1 1 calc R . .
H30C H 0.2360 0.2079 0.6633 0.088 Uiso 1 1 calc R . .
C31 C 0.6509(5) 0.5184(3) 0.6969(4) 0.0470(15) Uani 1 1 d . . .
H31 H 0.6763 0.5704 0.7248 0.056 Uiso 1 1 calc R . .
C32 C 0.7377(6) 0.5357(4) 0.6077(4) 0.0591(18) Uani 1 1 d . . .
H32A H 0.7697 0.5009 0.5747 0.071 Uiso 1 1 calc R . .
H32B H 0.7952 0.5649 0.6479 0.071 Uiso 1 1 calc R . .
C33 C 0.392(2) 0.2190(14) 0.2921(14) 0.303(14) Uani 1 1 d . . .
H33A H 0.3698 0.2536 0.3313 0.364 Uiso 1 1 calc R . .
H33B H 0.3238 0.1796 0.2658 0.364 Uiso 1 1 calc R . .
O1 O 0.4140(3) 0.10972(18) 0.74604(18) 0.0315(8) Uani 1 1 d . . .
O2 O -0.0450(3) 0.1100(2) 0.7514(2) 0.0394(9) Uani 1 1 d . . .
C34 C 0.2704(4) 0.1631(3) 0.8023(2) 0.0298(11) Uani 1 1 d . . .
C35 C 0.0991(5) 0.0544(3) 0.6990(3) 0.0333(11) Uani 1 1 d . . .
C36 C 0.1548(4) 0.1629(3) 0.8034(3) 0.0304(11) Uani 1 1 d . . .
C37 C 0.0700(4) 0.1100(3) 0.7514(3) 0.0297(10) Uani 1 1 d . . .
C38 C 0.3002(4) 0.1095(3) 0.7482(3) 0.0298(11) Uani 1 1 d . . .
C39 C 0.2139(5) 0.0542(2) 0.6970(2) 0.0305(11) Uani 1 1 d . . .
C40 C 0.0281(5) -0.0743(3) 0.6601(3) 0.0379(12) Uani 1 1 d . . .
H40 H 0.0125 -0.0629 0.7071 0.046 Uiso 1 1 calc R . .
C41 C 0.2282(5) -0.0129(3) 0.6388(3) 0.0358(12) Uani 1 1 d . . .
H41 H 0.3097 -0.0111 0.6360 0.043 Uiso 1 1 calc R . .
O3 O 0.2068(4) 0.1390(2) 1.0092(2) 0.0498(11) Uani 1 1 d . . .
C42 C 0.1583(5) -0.0743(3) 0.6565(3) 0.0388(13) Uani 1 1 d . . .
H42 H 0.1919 -0.0644 0.7018 0.047 Uiso 1 1 calc R . .
O4 O 0.0490(5) -0.1755(3) 0.7033(3) 0.0685(15) Uani 1 1 d . . .
C43 C 0.3314(5) 0.2910(3) 0.8797(3) 0.0389(13) Uani 1 1 d . . .
H43 H 0.3921 0.3312 0.8856 0.047 Uiso 1 1 calc R . .
C44 C 0.2222(5) 0.2902(3) 0.8817(3) 0.0411(13) Uani 1 1 d . . .
H44 H 0.1998 0.3304 0.8892 0.049 Uiso 1 1 calc R . .
C45 C 0.3479(4) 0.2200(3) 0.8669(2) 0.0302(11) Uani 1 1 d . . .
H45 H 0.4292 0.2215 0.8642 0.036 Uiso 1 1 calc R . .
C46 C 0.1356(4) 0.2196(3) 0.8708(3) 0.0337(11) Uani 1 1 d . . .
H46 H 0.0555 0.2211 0.8705 0.040 Uiso 1 1 calc R . .
C47 C 0.0146(5) -0.0124(3) 0.6427(3) 0.0370(12) Uani 1 1 d . . .
H47 H -0.0651 -0.0101 0.6427 0.044 Uiso 1 1 calc R . .
C48 C 0.2995(4) 0.1982(3) 0.9231(2) 0.0273(10) Uani 1 1 d . . .
H48 H 0.3024 0.1495 0.9102 0.033 Uiso 1 1 calc R . .
C49 C 0.1684(6) -0.0205(3) 0.5746(3) 0.0462(15) Uani 1 1 d . . .
H49 H 0.2057 -0.0245 0.5365 0.055 Uiso 1 1 calc R . .
C50 C 0.0599(6) -0.0210(3) 0.5757(3) 0.0483(15) Uani 1 1 d . . .
H50 H 0.0144 -0.0262 0.5384 0.058 Uiso 1 1 calc R . .
C51 C 0.1696(4) 0.1953(3) 0.9238(2) 0.0282(10) Uani 1 1 d . . .
H51 H 0.1230 0.1453 0.9093 0.034 Uiso 1 1 calc R . .
C52 C 0.1429(6) -0.1552(3) 0.6074(3) 0.0477(15) Uani 1 1 d . . .
H52 H 0.2113 -0.1705 0.6091 0.057 Uiso 1 1 calc R . .
C53 C -0.0429(6) -0.1534(3) 0.6142(3) 0.0521(16) Uani 1 1 d . . .
H53 H -0.1238 -0.1678 0.6216 0.063 Uiso 1 1 calc R . .
C54 C -0.0226(6) -0.1765(3) 0.5412(3) 0.0533(16) Uani 1 1 d . . .
H54 H -0.0766 -0.1882 0.5047 0.064 Uiso 1 1 calc R . .
C55 C 0.3496(4) 0.2434(3) 0.9997(3) 0.0343(12) Uani 1 1 d . . .
H55 H 0.4238 0.2391 1.0124 0.041 Uiso 1 1 calc R . .
C56 C 0.1627(5) 0.2380(3) 1.0016(3) 0.0377(13) Uani 1 1 d . . .
H56 H 0.0846 0.2295 1.0147 0.045 Uiso 1 1 calc R . .
C57 C 0.2315(6) 0.3137(3) 1.0269(3) 0.0546(17) Uani 1 1 d . . .
H57 H 0.2022 0.3523 1.0401 0.065 Uiso 1 1 calc R . .
C58 C 0.0872(6) -0.1773(3) 0.5380(3) 0.0507(16) Uani 1 1 d . . .
H58 H 0.1226 -0.1897 0.4987 0.061 Uiso 1 1 calc R . .
C59 C 0.0388(7) -0.1901(3) 0.6334(3) 0.0599(19) Uani 1 1 d . . .
H59 H 0.0119 -0.2419 0.6047 0.072 Uiso 1 1 calc R . .
C60 C 0.2457(4) 0.2126(3) 1.0314(3) 0.0400(13) Uani 1 1 d . . .
H60 H 0.2591 0.2380 1.0813 0.048 Uiso 1 1 calc R . .
C61 C 0.4737(6) 0.1465(4) 0.7098(4) 0.063(2) Uani 1 1 d . . .
H61A H 0.4394 0.1220 0.6628 0.095 Uiso 1 1 calc R . .
H61B H 0.5536 0.1482 0.7126 0.095 Uiso 1 1 calc R . .
H61C H 0.4687 0.1945 0.7293 0.095 Uiso 1 1 calc R . .
C62 C -0.0715(6) 0.1490(4) 0.7194(4) 0.063(2) Uani 1 1 d . . .
H62A H -0.0048 0.1889 0.7266 0.094 Uiso 1 1 calc R . .
H62B H -0.1345 0.1662 0.7383 0.094 Uiso 1 1 calc R . .
H62C H -0.0933 0.1188 0.6714 0.094 Uiso 1 1 calc R . .
C63 C 0.3438(6) 0.3175(4) 1.0276(3) 0.0513(16) Uani 1 1 d . . .
H63 H 0.4065 0.3591 1.0427 0.062 Uiso 1 1 calc R . .
C64 C -0.0495(6) -0.2590(4) 0.7574(4) 0.067(2) Uani 1 1 d . . .
C65 C 0.2151(6) 0.0802(3) 1.0813(3) 0.0413(13) Uani 1 1 d . . .
C66 C 0.2781(6) 0.1153(4) 1.0405(4) 0.0590(18) Uani 1 1 d . . .
H66A H 0.3426 0.1561 1.0700 0.071 Uiso 1 1 calc R . .
H66B H 0.3095 0.0819 1.0054 0.071 Uiso 1 1 calc R . .
C67 C -0.068(2) -0.2038(13) 0.7272(8) 0.291(15) Uani 1 1 d . . .
H67A H -0.1296 -0.2286 0.6892 0.349 Uiso 1 1 calc R . .
H67B H -0.0874 -0.1642 0.7624 0.349 Uiso 1 1 calc R . .
O10 O 0.6161(4) 0.4452(2) 0.0853(2) 0.0467(10) Uani 1 1 d . . .
O9 O 1.0762(4) 0.4469(2) 0.0856(2) 0.0489(10) Uani 1 1 d . . .
C68 C 0.8135(5) 0.4993(3) 0.1379(3) 0.0416(13) Uani 1 1 d . . .
C69 C 0.7610(5) 0.3908(3) 0.0344(3) 0.0424(14) Uani 1 1 d . . .
C70 C 0.9283(5) 0.4994(3) 0.1398(3) 0.0420(14) Uani 1 1 d . . .
C71 C 0.6802(6) 0.3227(3) -0.0229(3) 0.0464(14) Uani 1 1 d . . .
H71 H 0.5993 0.3226 -0.0234 0.056 Uiso 1 1 calc R . .
C72 C 0.7300(5) 0.4456(3) 0.0851(3) 0.0396(13) Uani 1 1 d . . .
C73 C 0.9610(5) 0.4467(3) 0.0853(3) 0.0391(13) Uani 1 1 d . . .
C74 C 0.8779(5) 0.3924(3) 0.0343(3) 0.0422(13) Uani 1 1 d . . .
C75 C 0.8173(5) 0.5329(3) 0.2596(3) 0.0452(14) Uani 1 1 d . . .
H75 H 0.7668 0.4840 0.2461 0.054 Uiso 1 1 calc R . .
O12 O 0.8468(6) 0.4760(3) 0.3482(3) 0.0853(18) Uani 1 1 d . . .
C76 C 0.6987(5) 0.2623(3) -0.0062(3) 0.0457(15) Uani 1 1 d . . .
H76 H 0.6826 0.2734 0.0407 0.055 Uiso 1 1 calc R . .
C77 C 0.9456(6) 0.5316(3) 0.2600(3) 0.0475(15) Uani 1 1 d . . .
H77 H 0.9443 0.4820 0.2460 0.057 Uiso 1 1 calc R . .
C78 C 0.7908(5) 0.5566(3) 0.2033(3) 0.0432(14) Uani 1 1 d . . .
H78 H 0.7113 0.5587 0.2003 0.052 Uiso 1 1 calc R . .
C79 C 0.9896(6) 0.6267(3) 0.2184(3) 0.0459(14) Uani 1 1 d . . .
H79 H 1.0519 0.6670 0.2267 0.055 Uiso 1 1 calc R . .
C80 C 1.0048(6) 0.5564(3) 0.2059(3) 0.0466(15) Uani 1 1 d . . .
H80 H 1.0861 0.5575 0.2054 0.056 Uiso 1 1 calc R . .
C81 C 0.7621(6) 0.1622(3) -0.1269(3) 0.0532(16) Uani 1 1 d . . .
H81 H 0.7985 0.1510 -0.1659 0.064 Uiso 1 1 calc R . .
C82 C 0.8810(6) 0.6275(3) 0.2167(3) 0.0496(16) Uani 1 1 d . . .
H82 H 0.8611 0.6682 0.2232 0.060 Uiso 1 1 calc R . .
O11 O 0.7212(6) 0.1626(3) 0.0367(3) 0.0894(19) Uani 1 1 d . . .
C83 C 0.9974(5) 0.6519(3) 0.3628(3) 0.0480(15) Uani 1 1 d . . .
H83 H 1.0640 0.6911 0.3768 0.058 Uiso 1 1 calc R . .
C84 C 0.8265(5) 0.2639(3) -0.0080(3) 0.0474(15) Uani 1 1 d . . .
H84 H 0.8586 0.2745 0.0379 0.057 Uiso 1 1 calc R . .
C85 C 0.6538(6) 0.1614(3) -0.1239(4) 0.0570(17) Uani 1 1 d . . .
H85 H 0.6003 0.1497 -0.1608 0.068 Uiso 1 1 calc R . .
C86 C 0.8345(7) 0.3184(3) -0.0895(3) 0.0541(17) Uani 1 1 d . . .
H86 H 0.8729 0.3148 -0.1272 0.065 Uiso 1 1 calc R . .
C87 C 0.7260(7) 0.3166(3) -0.0896(3) 0.0549(17) Uani 1 1 d . . .
H87 H 0.6809 0.3121 -0.1267 0.066 Uiso 1 1 calc R . .
C88 C 0.8938(5) 0.3267(3) -0.0242(3) 0.0446(14) Uani 1 1 d . . .
H88 H 0.9758 0.3298 -0.0265 0.054 Uiso 1 1 calc R . .
C89 C 0.8908(6) 0.6541(3) 0.3621(3) 0.0505(16) Uani 1 1 d . . .
H89 H 0.8681 0.6951 0.3758 0.061 Uiso 1 1 calc R . .
C90 C 0.9940(6) 0.5748(4) 0.3370(3) 0.0535(17) Uani 1 1 d . . .
H90 H 1.0644 0.5672 0.3507 0.064 Uiso 1 1 calc R . .
C91 C 0.8173(5) 0.1844(3) -0.0556(3) 0.0461(14) Uani 1 1 d . . .
H91 H 0.8870 0.1706 -0.0528 0.055 Uiso 1 1 calc R . .
C92 C 0.8105(5) 0.5777(3) 0.3350(3) 0.0476(15) Uani 1 1 d . . .
H92 H 0.7317 0.5733 0.3470 0.057 Uiso 1 1 calc R . .
C93 C 0.6295(5) 0.1823(3) -0.0515(3) 0.0503(16) Uani 1 1 d . . .
H93 H 0.5480 0.1672 -0.0453 0.060 Uiso 1 1 calc R . .
C94 C 0.6236(9) 0.0704(5) 0.0978(5) 0.085(3) Uani 1 1 d . . .
H94 H 0.5825 0.0926 0.0822 0.102 Uiso 1 1 calc R . .
C95 C 0.8833(6) 0.5497(3) 0.3691(3) 0.0518(16) Uani 1 1 d . . .
H95 H 0.8949 0.5765 0.4189 0.062 Uiso 1 1 calc R . .
C96 C 0.6292(18) 0.0017(6) 0.1525(8) 0.166(9) Uani 1 1 d . . .
H96 H 0.5918 -0.0222 0.1771 0.199 Uiso 1 1 calc R . .
C97 C 0.7092(6) 0.1459(3) -0.0330(3) 0.0516(16) Uani 1 1 d . . .
H97 H 0.6843 0.0940 -0.0616 0.062 Uiso 1 1 calc R . .
C98 C 1.1377(7) 0.4838(4) 0.0490(4) 0.069(2) Uani 1 1 d . . .
H98A H 1.1040 0.4592 0.0020 0.103 Uiso 1 1 calc R . .
H98B H 1.2175 0.4852 0.0523 0.103 Uiso 1 1 calc R . .
H98C H 1.1331 0.5318 0.0683 0.103 Uiso 1 1 calc R . .
C99 C 0.5891(6) 0.4863(4) 0.0524(4) 0.065(2) Uani 1 1 d . . .
H99A H 0.6438 0.5336 0.0720 0.098 Uiso 1 1 calc R . .
H99B H 0.5123 0.4897 0.0591 0.098 Uiso 1 1 calc R . .
H99C H 0.5933 0.4630 0.0045 0.098 Uiso 1 1 calc R . .
C100 C 0.7348(9) 0.4468(7) 0.3743(6) 0.129(4) Uani 1 1 d . . .
H10A H 0.7106 0.4863 0.4063 0.155 Uiso 1 1 calc R . .
H10B H 0.6731 0.4171 0.3362 0.155 Uiso 1 1 calc R . .
C101 C 0.7382(6) 0.0880(4) 0.0965(5) 0.075(3) Uani 1 1 d . . .
C102 C 0.7988(9) 0.1274(5) 0.0586(6) 0.099(3) Uani 1 1 d . . .
H10C H 0.8221 0.0945 0.0184 0.118 Uiso 1 1 calc R . .
H10D H 0.8684 0.1641 0.0872 0.118 Uiso 1 1 calc R . .
C103 C 0.7940(9) 0.0584(5) 0.1237(6) 0.121(5) Uani 1 1 d . . .
H103 H 0.8740 0.0695 0.1245 0.145 Uiso 1 1 calc R . .
C104 C 0.5649(8) 0.0249(5) 0.1191(6) 0.114(5) Uani 1 1 d . . .
H104 H 0.4843 0.0088 0.1122 0.136 Uiso 1 1 calc R . .
C105 C 0.7400(14) 0.0120(5) 0.1511(5) 0.123(5) Uani 1 1 d . . .
H105 H 0.7803 -0.0102 0.1672 0.148 Uiso 1 1 calc R . .
C106 C 0.7575(6) 0.4028(5) 0.4090(5) 0.078(3) Uani 1 1 d . . .
C107 C 0.8628(8) 0.4013(5) 0.4223(6) 0.089(3) Uani 1 1 d . . .
H107 H 0.9235 0.4189 0.4022 0.107 Uiso 1 1 calc R . .
C108 C 0.7702(14) 0.3276(6) 0.4781(6) 0.098(4) Uani 1 1 d . . .
H108 H 0.7717 0.2899 0.4880 0.118 Uiso 1 1 calc R . .
C109 C 0.8825(10) 0.3725(7) 0.4676(5) 0.121(5) Uani 1 1 d . . .
H109 H 0.9554 0.3802 0.4883 0.146 Uiso 1 1 calc R . .
C111 C 0.1980(12) 0.0095(7) 1.1445(6) 0.116(4) Uani 1 1 d . . .
H111 H 0.2378 -0.0116 1.1624 0.140 Uiso 1 1 calc R . .
C112 C 0.6716(9) 0.3682(7) 0.4330(5) 0.137(6) Uani 1 1 d . . .
H112 H 0.5962 0.3648 0.4200 0.164 Uiso 1 1 calc R . .
C113 C 0.6867(15) 0.3380(5) 0.4746(6) 0.120(5) Uani 1 1 d . . .
H113 H 0.6285 0.3264 0.4992 0.144 Uiso 1 1 calc R . .
C117 C 0.4628(7) 0.2594(4) 0.2414(3) 0.065(2) Uani 1 1 d . . .
C118 C 0.5525(11) 0.2447(6) 0.2328(8) 0.135(6) Uani 1 1 d . . .
H118 H 0.5972 0.2328 0.2583 0.163 Uiso 1 1 calc R . .
C119 C 0.6872(13) 0.6793(8) 0.5310(7) 0.140(6) Uani 1 1 d . . .
H119 H 0.6555 0.6955 0.5041 0.168 Uiso 1 1 calc R . .
C120 C 0.7602(10) 0.6565(7) 0.5163(7) 0.118(4) Uani 1 1 d . . .
H120 H 0.8098 0.6677 0.4874 0.142 Uiso 1 1 calc R . .
C122 C 0.6460(12) 0.6825(6) 0.5899(6) 0.128(4) Uani 1 1 d . . .
H122 H 0.6060 0.7145 0.6134 0.154 Uiso 1 1 calc R . .
C123 C 0.7748(10) 0.6078(11) 0.5447(10) 0.224(11) Uani 1 1 d . . .
H123 H 0.8417 0.5943 0.5357 0.268 Uiso 1 1 calc R . .
C124 C 0.2483(10) 0.0444(9) 1.1058(9) 0.191(9) Uani 1 1 d . . .
H124 H 0.3214 0.0403 1.0962 0.229 Uiso 1 1 calc R . .
C125 C 0.6678(11) 0.6329(6) 0.6144(6) 0.113(4) Uani 1 1 d . . .
H125 H 0.6488 0.6375 0.6571 0.135 Uiso 1 1 calc R . .
C130 C 0.5534(8) 0.3200(5) 0.1684(5) 0.081(3) Uani 1 1 d . . .
H130 H 0.5922 0.3459 0.1459 0.098 Uiso 1 1 calc R . .
C131 C 0.0445(12) -0.2757(8) 0.7385(6) 0.162(7) Uani 1 1 d . . .
H131 H 0.0866 -0.2581 0.7106 0.194 Uiso 1 1 calc R . .
C132 C 0.4797(14) 0.3319(10) 0.2046(6) 0.165(8) Uani 1 1 d . . .
H132 H 0.4493 0.3643 0.1985 0.198 Uiso 1 1 calc R . .
C133 C 0.080(3) -0.3173(15) 0.7586(9) 0.44(3) Uani 1 1 d . . .
H133 H 0.0994 -0.3525 0.7215 0.532 Uiso 1 1 calc R . .
C135 C 0.0964(17) -0.3246(9) 0.8096(8) 0.176(7) Uani 1 1 d . . .
H135 H 0.1599 -0.3194 0.8375 0.211 Uiso 1 1 calc R . .
C137 C -0.0261(9) -0.3448(5) 0.8076(5) 0.084(3) Uani 1 1 d . . .
H137 H -0.0649 -0.3908 0.8021 0.101 Uiso 1 1 calc R . .
C138 C -0.0954(10) -0.2954(8) 0.8139(6) 0.183(8) Uani 1 1 d . . .
H138 H -0.1518 -0.2861 0.8423 0.219 Uiso 1 1 calc R . .
C139 C 0.4320(17) 0.3146(8) 0.2473(11) 0.187(7) Uani 1 1 d . . .
H139 H 0.3845 0.3361 0.2771 0.225 Uiso 1 1 calc R . .
C140 C 0.0987(18) 0.0512(12) 1.0560(8) 0.204(9) Uani 1 1 d . . .
H140 H 0.0652 0.0585 1.0223 0.245 Uiso 1 1 calc R . .
C141 C 0.0262(17) 0.0026(9) 1.0916(11) 0.237(12) Uani 1 1 d . . .
H141 H -0.0514 -0.0247 1.0782 0.285 Uiso 1 1 calc R . .
C142 C 0.1073(15) 0.0087(11) 1.1525(11) 0.174(9) Uani 1 1 d . . .
H142 H 0.0799 0.0114 1.1931 0.209 Uiso 1 1 calc R . .
C160 C 0.5683(14) 0.2517(9) 0.1685(9) 0.192(8) Uani 1 1 d . . .
H160 H 0.5862 0.2170 0.1304 0.230 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'
O O 0.0106 0.0060 '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
C2 C1 C3 119.4(4) . . ?
C2 C1 C7 113.2(4) . . ?
C3 C1 C7 127.2(4) . . ?
C5 O5 C30 112.6(4) . . ?
C3 O6 C29 111.6(4) . . ?
C5 C2 C1 120.3(5) . . ?
C5 C2 C12 127.6(5) . . ?
C1 C2 C12 111.8(4) . . ?
O6 C3 C4 121.0(4) . . ?
O6 C3 C1 119.1(4) . . ?
C4 C3 C1 119.8(4) . . ?
C3 C4 C6 119.4(5) . . ?
C3 C4 C11 127.3(4) . . ?
C6 C4 C11 113.1(4) . . ?
C6 C5 C2 119.5(4) . . ?
C6 C5 O5 120.9(4) . . ?
C2 C5 O5 119.6(5) . . ?
C5 C6 C4 121.4(4) . . ?
C5 C6 C15 125.8(4) . . ?
C4 C6 C15 112.7(4) . . ?
C13 C7 C1 107.3(4) . . ?
C13 C7 C8 110.0(4) . . ?
C1 C7 C8 103.7(4) . . ?
C19 C8 C9 103.2(4) . . ?
C19 C8 C7 122.0(5) . . ?
C9 C8 C7 107.2(4) . . ?
C12 C9 C8 110.6(4) . . ?
C12 C9 C23 121.1(5) . . ?
C8 C9 C23 102.2(5) . . ?
C13 C10 C12 114.5(5) . . ?
C18 C11 C4 108.5(4) . . ?
C18 C11 C16 109.6(4) . . ?
C4 C11 C16 103.1(4) . . ?
C10 C12 C9 110.3(5) . . ?
C10 C12 C2 106.2(4) . . ?
C9 C12 C2 102.8(4) . . ?
C10 C13 C7 114.9(5) . . ?
C26 C14 C16 103.7(4) . . ?
C26 C14 C15 121.2(4) . . ?
C16 C14 C15 108.2(4) . . ?
C21 O8 C33 111.5(11) . . ?
C17 C15 C6 107.4(4) . . ?
C17 C15 C14 109.8(4) . . ?
C6 C15 C14 101.6(4) . . ?
C32 O7 C31 111.6(5) . . ?
C14 C16 C11 109.8(4) . . ?
C14 C16 C24 102.5(3) . . ?
C11 C16 C24 121.3(4) . . ?
C18 C17 C15 114.4(5) . . ?
C17 C18 C11 114.0(5) . . ?
C20 C19 C8 111.7(5) . . ?
C20 C19 C21 96.7(5) . . ?
C8 C19 C21 98.3(5) . . ?
C22 C20 C19 108.8(6) . . ?
O8 C21 C23 116.6(6) . . ?
O8 C21 C19 115.3(6) . . ?
C23 C21 C19 93.6(5) . . ?
C20 C22 C23 107.7(6) . . ?
C22 C23 C21 99.8(6) . . ?
C22 C23 C9 109.9(5) . . ?
C21 C23 C9 99.2(5) . . ?
C28 C24 C31 97.0(4) . . ?
C28 C24 C16 112.0(4) . . ?
C31 C24 C16 99.0(4) . . ?
C123 C25 C125 102.8(10) . . ?
C123 C25 C32 127.5(8) . . ?
C125 C25 C32 119.5(7) . . ?
C27 C26 C31 95.6(5) . . ?
C27 C26 C14 110.3(5) . . ?
C31 C26 C14 100.3(4) . . ?
C28 C27 C26 110.1(6) . . ?
C27 C28 C24 106.8(6) . . ?
O7 C31 C26 110.0(5) . . ?
O7 C31 C24 115.9(5) . . ?
C26 C31 C24 94.0(4) . . ?
O7 C32 C25 112.4(6) . . ?
O8 C33 C117 104.9(14) . . ?
C38 O1 C61 112.8(4) . . ?
C37 O2 C62 113.4(4) . . ?
C36 C34 C38 119.8(5) . . ?
C36 C34 C45 112.7(4) . . ?
C38 C34 C45 127.1(4) . . ?
C37 C35 C39 120.4(5) . . ?
C37 C35 C47 126.2(5) . . ?
C39 C35 C47 113.2(4) . . ?
C37 C36 C34 120.5(4) . . ?
C37 C36 C46 126.4(4) . . ?
C34 C36 C46 112.6(4) . . ?
C36 C37 O2 120.9(4) . . ?
C36 C37 C35 119.6(4) . . ?
O2 C37 C35 119.4(4) . . ?
O1 C38 C39 119.8(4) . . ?
O1 C38 C34 120.4(4) . . ?
C39 C38 C34 119.7(4) . . ?
C38 C39 C35 119.8(4) . . ?
C38 C39 C41 126.9(5) . . ?
C35 C39 C41 113.1(5) . . ?
C53 C40 C42 103.8(4) . . ?
C53 C40 C47 120.2(5) . . ?
C42 C40 C47 107.9(4) . . ?
C49 C41 C39 106.7(4) . . ?
C49 C41 C42 109.2(5) . . ?
C39 C41 C42 103.0(4) . . ?
C60 O3 C66 112.3(5) . . ?
C41 C42 C52 121.2(5) . . ?
C41 C42 C40 109.7(4) . . ?
C52 C42 C40 101.6(4) . . ?
C59 O4 C67 114.0(9) . . ?
C44 C43 C45 113.3(5) . . ?
C43 C44 C46 115.6(5) . . ?
C34 C45 C43 108.1(4) . . ?
C34 C45 C48 103.9(4) . . ?
C43 C45 C48 109.4(4) . . ?
C44 C46 C36 106.2(4) . . ?
C44 C46 C51 110.2(4) . . ?
C36 C46 C51 102.4(4) . . ?
C50 C47 C35 107.0(5) . . ?
C50 C47 C40 109.3(5) . . ?
C35 C47 C40 102.7(4) . . ?
C55 C48 C45 122.6(4) . . ?
C55 C48 C51 102.2(4) . . ?
C45 C48 C51 109.2(4) . . ?
C50 C49 C41 115.6(5) . . ?
C49 C50 C47 114.6(5) . . ?
C46 C51 C48 108.8(4) . . ?
C46 C51 C56 120.9(4) . . ?
C48 C51 C56 102.9(4) . . ?
C58 C52 C59 98.2(5) . . ?
C58 C52 C42 112.7(5) . . ?
C59 C52 C42 99.0(5) . . ?
C54 C53 C40 112.1(5) . . ?
C54 C53 C59 96.7(6) . . ?
C40 C53 C59 97.8(5) . . ?
C58 C54 C53 107.7(6) . . ?
C63 C55 C48 113.4(5) . . ?
C63 C55 C60 97.7(4) . . ?
C48 C55 C60 99.0(4) . . ?
C57 C56 C60 99.1(5) . . ?
C57 C56 C51 110.7(5) . . ?
C60 C56 C51 99.1(4) . . ?
C63 C57 C56 108.0(6) . . ?
C54 C58 C52 108.7(6) . . ?
O4 C59 C52 118.1(6) . . ?
O4 C59 C53 113.8(6) . . ?
C52 C59 C53 93.8(5) . . ?
O3 C60 C56 111.7(5) . . ?
O3 C60 C55 117.7(4) . . ?
C56 C60 C55 92.7(4) . . ?
C57 C63 C55 107.3(5) . . ?
C131 C64 C67 109.0(10) . . ?
C131 C64 C138 105.8(8) . . ?
C67 C64 C138 144.5(9) . . ?
C124 C65 C140 112.0(11) . . ?
C124 C65 C66 127.9(7) . . ?
C140 C65 C66 109.8(9) . . ?
O3 C66 C65 113.0(6) . . ?
O4 C67 C64 107.4(13) . . ?
C72 O10 C99 112.7(5) . . ?
C73 O9 C98 111.6(5) . . ?
C72 C68 C70 120.7(6) . . ?
C72 C68 C78 125.9(6) . . ?
C70 C68 C78 112.9(5) . . ?
C72 C69 C74 120.0(5) . . ?
C72 C69 C71 127.3(6) . . ?
C74 C69 C71 112.6(6) . . ?
C68 C70 C73 119.6(5) . . ?
C68 C70 C80 113.5(5) . . ?
C73 C70 C80 126.8(6) . . ?
C87 C71 C69 107.1(5) . . ?
C87 C71 C76 109.7(5) . . ?
C69 C71 C76 102.7(5) . . ?
O10 C72 C68 119.9(5) . . ?
O10 C72 C69 120.5(5) . . ?
C68 C72 C69 119.5(6) . . ?
C74 C73 O9 120.1(5) . . ?
C74 C73 C70 119.5(6) . . ?
O9 C73 C70 120.3(5) . . ?
C73 C74 C69 120.5(6) . . ?
C73 C74 C88 127.4(6) . . ?
C69 C74 C88 112.1(5) . . ?
C92 C75 C77 103.2(4) . . ?
C92 C75 C78 121.2(5) . . ?
C77 C75 C78 107.9(5) . . ?
C95 O12 C100 115.6(7) . . ?
C84 C76 C93 104.0(5) . . ?
C84 C76 C71 109.9(5) . . ?
C93 C76 C71 120.5(5) . . ?
C90 C77 C75 102.3(5) . . ?
C90 C77 C80 120.5(5) . . ?
C75 C77 C80 110.1(4) . . ?
C82 C78 C68 106.9(5) . . ?
C82 C78 C75 109.1(4) . . ?
C68 C78 C75 103.0(5) . . ?
C82 C79 C80 115.1(5) . . ?
C79 C80 C70 108.0(5) . . ?
C79 C80 C77 109.3(5) . . ?
C70 C80 C77 101.2(5) . . ?
C85 C81 C91 107.8(6) . . ?
C79 C82 C78 114.9(5) . . ?
C97 O11 C102 115.6(7) . . ?
C89 C83 C90 108.2(5) . . ?
C76 C84 C91 102.9(4) . . ?
C76 C84 C88 108.5(5) . . ?
C91 C84 C88 122.0(5) . . ?
C81 C85 C93 109.2(6) . . ?
C87 C86 C88 115.6(6) . . ?
C86 C87 C71 113.5(6) . . ?
C86 C88 C74 108.0(5) . . ?
C86 C88 C84 109.2(5) . . ?
C74 C88 C84 103.5(5) . . ?
C83 C89 C92 107.8(5) . . ?
C83 C90 C77 111.1(5) . . ?
C83 C90 C95 97.3(5) . . ?
C77 C90 C95 100.1(5) . . ?
C81 C91 C97 96.6(5) . . ?
C81 C91 C84 111.0(5) . . ?
C97 C91 C84 99.7(5) . . ?
C89 C92 C75 112.1(5) . . ?
C89 C92 C95 97.7(5) . . ?
C75 C92 C95 100.5(5) . . ?
C85 C93 C97 96.3(5) . . ?
C85 C93 C76 109.8(5) . . ?
C97 C93 C76 99.5(5) . . ?
C104 C94 C101 125.5(9) . . ?
O12 C95 C92 115.9(6) . . ?
O12 C95 C90 112.6(6) . . ?
C92 C95 C90 91.9(5) . . ?
C105 C96 C104 122.7(9) . . ?
O11 C97 C91 114.0(5) . . ?
O11 C97 C93 112.9(6) . . ?
C91 C97 C93 94.0(5) . . ?
C106 C100 O12 109.4(8) . . ?
C103 C101 C94 114.8(8) . . ?
C103 C101 C102 120.5(8) . . ?
C94 C101 C102 124.0(8) . . ?
C101 C102 O11 111.9(7) . . ?
C101 C103 C105 124.1(11) . . ?
C94 C104 C96 116.2(10) . . ?
C96 C105 C103 115.5(11) . . ?
C107 C106 C112 116.7(9) . . ?
C107 C106 C100 122.1(8) . . ?
C112 C106 C100 121.0(9) . . ?
C106 C107 C109 119.3(9) . . ?
C113 C108 C109 122.5(12) . . ?
C107 C109 C108 111.9(8) . . ?
C142 C111 C124 115.4(11) . . ?
C106 C112 C113 125.1(12) . . ?
C108 C113 C112 117.8(15) . . ?
C118 C117 C139 133.9(13) . . ?
C118 C117 C33 106.2(10) . . ?
C139 C117 C33 112.9(14) . . ?
C117 C118 C160 97.1(11) . . ?
C120 C119 C122 117.6(12) . . ?
C119 C120 C123 116.9(11) . . ?
C119 C122 C125 116.7(9) . . ?
C25 C123 C120 131.0(11) . . ?
C65 C124 C111 133.0(10) . . ?
C25 C125 C122 122.5(9) . . ?
C132 C130 C160 103.4(13) . . ?
C64 C131 C133 120.6(12) . . ?
C130 C132 C139 140(2) . . ?
C135 C133 C131 140.5(15) . . ?
C133 C135 C137 86.5(19) . . ?
C135 C137 C138 122.9(10) . . ?
C137 C138 C64 106.3(7) . . ?
C132 C139 C117 104.6(18) . . ?
C65 C140 C141 112.8(14) . . ?
C142 C141 C140 110.2(14) . . ?
C111 C142 C141 117.0(17) . . ?
C118 C160 C130 115.9(11) . . ?
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
C1 C2 1.396(7) . ?
C1 C3 1.408(7) . ?
C1 C7 1.519(6) . ?
O5 C5 1.395(5) . ?
O5 C30 1.405(7) . ?
O6 C3 1.380(5) . ?
O6 C29 1.418(7) . ?
C2 C5 1.389(7) . ?
C2 C12 1.542(7) . ?
C3 C4 1.382(7) . ?
C4 C6 1.396(6) . ?
C4 C11 1.510(7) . ?
C5 C6 1.371(7) . ?
C6 C15 1.530(7) . ?
C7 C13 1.514(8) . ?
C7 C8 1.567(7) . ?
C8 C19 1.561(7) . ?
C8 C9 1.560(8) . ?
C9 C12 1.539(7) . ?
C9 C23 1.601(8) . ?
C10 C13 1.298(8) . ?
C10 C12 1.528(8) . ?
C11 C18 1.482(7) . ?
C11 C16 1.558(6) . ?
C14 C26 1.554(7) . ?
C14 C16 1.555(6) . ?
C14 C15 1.585(7) . ?
O8 C21 1.413(8) . ?
O8 C33 1.54(2) . ?
C15 C17 1.509(8) . ?
O7 C32 1.389(7) . ?
O7 C31 1.430(8) . ?
C16 C24 1.578(7) . ?
C17 C18 1.352(9) . ?
C19 C20 1.474(9) . ?
C19 C21 1.577(9) . ?
C20 C22 1.340(9) . ?
C21 C23 1.514(10) . ?
C22 C23 1.451(8) . ?
C24 C28 1.496(9) . ?
C24 C31 1.558(7) . ?
C25 C123 1.233(11) . ?
C25 C125 1.323(12) . ?
C25 C32 1.485(8) . ?
C26 C27 1.499(9) . ?
C26 C31 1.544(8) . ?
C27 C28 1.318(9) . ?
C33 C117 1.77(2) . ?
O1 C38 1.378(6) . ?
O1 C61 1.413(7) . ?
O2 C37 1.394(6) . ?
O2 C62 1.395(6) . ?
C34 C36 1.399(6) . ?
C34 C38 1.395(7) . ?
C34 C45 1.509(7) . ?
C35 C37 1.397(7) . ?
C35 C39 1.392(7) . ?
C35 C47 1.524(7) . ?
C36 C37 1.379(7) . ?
C36 C46 1.536(7) . ?
C38 C39 1.396(7) . ?
C39 C41 1.530(6) . ?
C40 C53 1.551(8) . ?
C40 C42 1.580(8) . ?
C40 C47 1.585(7) . ?
C41 C49 1.500(8) . ?
C41 C42 1.562(7) . ?
O3 C60 1.388(7) . ?
O3 C66 1.418(7) . ?
C42 C52 1.574(7) . ?
O4 C59 1.419(8) . ?
O4 C67 1.56(2) . ?
C43 C44 1.320(8) . ?
C43 C45 1.510(7) . ?
C44 C46 1.515(8) . ?
C45 C48 1.551(6) . ?
C46 C51 1.554(7) . ?
C47 C50 1.518(8) . ?
C48 C55 1.551(7) . ?
C48 C51 1.558(6) . ?
C49 C50 1.312(9) . ?
C51 C56 1.568(7) . ?
C52 C58 1.477(9) . ?
C52 C59 1.523(10) . ?
C53 C54 1.497(9) . ?
C53 C59 1.581(10) . ?
C54 C58 1.337(9) . ?
C55 C63 1.477(8) . ?
C55 C60 1.561(7) . ?
C56 C57 1.471(9) . ?
C56 C60 1.530(7) . ?
C57 C63 1.341(9) . ?
C64 C131 1.305(11) . ?
C64 C67 1.648(19) . ?
C64 C138 1.739(19) . ?
C65 C124 1.250(10) . ?
C65 C140 1.38(2) . ?
C65 C66 1.485(8) . ?
O10 C72 1.379(7) . ?
O10 C99 1.453(7) . ?
O9 C73 1.394(7) . ?
O9 C98 1.429(7) . ?
C68 C72 1.384(8) . ?
C68 C70 1.391(8) . ?
C68 C78 1.531(8) . ?
C69 C72 1.383(9) . ?
C69 C74 1.408(8) . ?
C69 C71 1.528(8) . ?
C70 C73 1.406(8) . ?
C70 C80 1.525(8) . ?
C71 C87 1.525(9) . ?
C71 C76 1.567(8) . ?
C73 C74 1.368(7) . ?
C74 C88 1.519(8) . ?
C75 C92 1.534(9) . ?
C75 C77 1.563(9) . ?
C75 C78 1.578(7) . ?
O12 C95 1.393(8) . ?
O12 C100 1.548(11) . ?
C76 C84 1.540(9) . ?
C76 C93 1.558(8) . ?
C77 C90 1.552(8) . ?
C77 C80 1.588(9) . ?
C78 C82 1.525(8) . ?
C79 C82 1.321(9) . ?
C79 C80 1.491(8) . ?
C81 C85 1.310(9) . ?
C81 C91 1.511(9) . ?
O11 C97 1.403(8) . ?
O11 C102 1.547(10) . ?
C83 C89 1.307(9) . ?
C83 C90 1.507(9) . ?
C84 C91 1.561(9) . ?
C84 C88 1.559(7) . ?
C85 C93 1.502(9) . ?
C86 C87 1.305(10) . ?
C86 C88 1.513(9) . ?
C89 C92 1.521(9) . ?
C90 C95 1.583(10) . ?
C91 C97 1.548(8) . ?
C92 C95 1.539(8) . ?
C93 C97 1.551(9) . ?
C94 C104 1.300(13) . ?
C94 C101 1.338(11) . ?
C96 C105 1.302(19) . ?
C96 C104 1.38(2) . ?
C100 C106 1.518(12) . ?
C101 C103 1.334(10) . ?
C101 C102 1.482(11) . ?
C103 C105 1.391(13) . ?
C106 C107 1.320(11) . ?
C106 C112 1.348(11) . ?
C107 C109 1.423(14) . ?
C108 C113 1.105(17) . ?
C108 C109 1.519(18) . ?
C111 C142 1.111(16) . ?
C111 C124 1.392(13) . ?
C112 C113 1.361(14) . ?
C117 C118 1.208(12) . ?
C117 C139 1.302(14) . ?
C118 C160 1.480(19) . ?
C119 C120 1.112(14) . ?
C119 C122 1.360(14) . ?
C120 C123 1.476(13) . ?
C122 C125 1.464(13) . ?
C130 C132 1.202(15) . ?
C130 C160 1.536(17) . ?
C131 C133 1.318(12) . ?
C132 C139 1.23(2) . ?
C133 C135 1.212(16) . ?
C135 C137 1.421(19) . ?
C137 C138 1.497(18) . ?
C140 C141 1.63(2) . ?
C141 C142 1.59(3) . ?
