#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114496.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_4114496
loop_
_publ_author_name
'Tamaki Nakano'
'Tohru Yade'
_publ_contact_author
;
        Tamaki Nakano
        Graduate School of Materials Science, Nara Institute 
        of Science and Technology (NAIST), Takayama-cho 
        8916-5, Ikoma, Nara 630-0101, Japan
;
_publ_contact_author_email       nakano@ms.aist-nara.ac.jp.
_publ_contact_author_fax         '81 743 72 6081'
_publ_contact_author_phone       '81 743 72 6081'
_publ_section_title
;
 Synthesis, Structure, and Photophysical and Electrochemical Properties of
 a π-Stacked Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15474
_journal_page_last               15484
_journal_paper_doi               10.1021/ja037836x
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C87 H68 '
_chemical_formula_sum            'C87 H68'
_chemical_formula_weight         1113.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.6521(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4024(5)
_cell_length_b                   19.7052(6)
_cell_length_c                   29.916(1)
_cell_measurement_reflns_used    37153
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.2
_cell_volume                     6125.7(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_orient_matrix_UB_11      0.07839
_diffrn_orient_matrix_UB_12      0.00304
_diffrn_orient_matrix_UB_13      0.02055
_diffrn_orient_matrix_UB_21      0.04857
_diffrn_orient_matrix_UB_22      -0.02860
_diffrn_orient_matrix_UB_23      -0.02108
_diffrn_orient_matrix_UB_31      0.02752
_diffrn_orient_matrix_UB_32      0.04181
_diffrn_orient_matrix_UB_33      -0.01591
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42618
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             2360.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.305
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     784
_refine_ls_number_reflns         12801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          2.2577
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1446
_reflns_number_gt                12801
_reflns_number_total             12813
_reflns_threshold_expression     I>-10.00σ(I)
_cod_data_source_file            ja037836xsi20030808_093129.cif
_cod_data_source_block           '_2(n=6)'
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C87 H68 '
_cod_database_code               4114496
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
C(1) 1.4532(3) 0.4106(2) 1.1846(1) 0.073(1) 0.839 S Uani d
C(2) 1.3535(3) 0.3685(2) 1.1585(1) 0.057(1) 0.894 S Uani d
C(3) 1.2185(3) 0.3661(1) 1.17832(9) 0.0465(9) 0.986 S Uani d
C(4) 1.1719(3) 0.4390(2) 1.1850(1) 0.056(1) 1.000 . Uani d
C(5) 1.1435(3) 0.4887(2) 1.1528(1) 0.065(1) 0.897 S Uani d
C(6) 1.1074(4) 0.5526(2) 1.1663(2) 0.073(2) 0.812 S Uani d
C(7) 1.0988(4) 0.5646(2) 1.2094(2) 0.074(2) 0.797 S Uani d
C(8) 1.1234(4) 0.5205(2) 1.2430(1) 0.068(1) 0.833 S Uani d
C(9) 1.1628(3) 0.4539(2) 1.2301(1) 0.061(1) 0.944 S Uani d
C(10) 1.1965(3) 0.3942(2) 1.2559(1) 0.061(1) 0.933 S Uani d
C(11) 1.2052(4) 0.3820(3) 1.3013(1) 0.079(2) 0.811 S Uani d
C(12) 1.2438(5) 0.3215(3) 1.3156(1) 0.085(2) 0.813 S Uani d
C(13) 1.2786(4) 0.2688(2) 1.2902(2) 0.084(2) 0.810 S Uani d
C(14) 1.2739(3) 0.2781(2) 1.2428(1) 0.068(1) 0.900 S Uani d
C(15) 1.2310(3) 0.3401(2) 1.2263(1) 0.059(1) 1.000 . Uani d
C(16) 1.1278(3) 0.3258(1) 1.14521(8) 0.0500(9) 1.000 . Uani d
C(17) 1.0011(3) 0.2912(1) 1.16031(8) 0.0430(9) 1.000 . Uani d
C(18) 0.9356(3) 0.3283(1) 1.19763(8) 0.0462(9) 1.000 . Uani d
C(19) 0.8812(3) 0.3923(2) 1.19818(9) 0.055(1) 1.000 . Uani d
C(20) 0.8227(3) 0.4149(2) 1.2355(1) 0.059(1) 0.904 S Uani d
C(21) 0.8147(3) 0.3727(2) 1.2724(1) 0.066(1) 0.936 S Uani d
C(22) 0.8660(3) 0.3079(2) 1.27273(9) 0.055(1) 0.910 S Uani d
C(23) 0.9269(3) 0.2855(2) 1.23490(8) 0.048(1) 1.000 . Uani d
C(24) 0.9848(3) 0.2200(2) 1.22487(9) 0.050(1) 1.000 . Uani d
C(25) 1.0009(3) 0.1612(2) 1.25086(9) 0.061(1) 0.951 S Uani d
C(26) 1.0629(4) 0.1074(2) 1.2333(1) 0.063(1) 0.897 S Uani d
C(27) 1.1097(3) 0.1097(2) 1.1908(1) 0.058(1) 0.911 S Uani d
C(28) 1.0944(3) 0.1671(2) 1.1642(1) 0.055(1) 1.000 . Uani d
C(29) 1.0307(3) 0.2223(1) 1.18170(8) 0.0428(9) 1.000 . Uani d
C(30) 0.9116(3) 0.2894(1) 1.11674(8) 0.0486(9) 1.000 . Uani d
C(31) 0.8035(3) 0.2351(1) 1.10821(8) 0.0376(8) 1.000 . Uani d
C(32) 0.7438(3) 0.2052(1) 1.14957(8) 0.0446(9) 1.000 . Uani d
C(33) 0.6742(3) 0.2371(2) 1.18138(9) 0.062(1) 1.000 . Uani d
C(34) 0.6274(3) 0.1959(2) 1.2165(1) 0.068(1) 0.914 S Uani d
C(35) 0.6511(4) 0.1277(2) 1.2167(1) 0.068(1) 0.864 S Uani d
C(36) 0.7161(4) 0.0960(2) 1.1855(1) 0.060(1) 0.869 S Uani d
C(37) 0.7642(3) 0.1342(2) 1.1511(1) 0.054(1) 1.000 . Uani d
C(38) 0.8394(3) 0.1136(2) 1.1130(1) 0.053(1) 0.998 S Uani d
C(39) 0.8907(3) 0.0503(2) 1.1007(1) 0.065(1) 0.959 S Uani d
C(40) 0.9650(4) 0.0475(2) 1.0639(1) 0.071(1) 0.922 S Uani d
C(41) 0.9882(3) 0.1034(2) 1.0400(1) 0.064(1) 0.938 S Uani d
C(42) 0.9402(3) 0.1657(2) 1.05100(9) 0.055(1) 1.000 . Uani d
C(43) 0.8636(3) 0.1712(1) 1.08756(9) 0.0408(9) 1.000 . Uani d
C(44) 0.7013(3) 0.2723(1) 1.07787(8) 0.0409(8) 1.000 . Uani d
C(45) 0.5964(2) 0.2349(1) 1.04797(8) 0.0350(8) 1.000 . Uani d
C(46) 0.5383(2) 0.1727(1) 1.06934(8) 0.0360(8) 1.000 . Uani d
C(47) 0.4618(3) 0.1685(1) 1.10620(8) 0.0449(9) 1.000 . Uani d
C(48) 0.4154(3) 0.1048(2) 1.11928(9) 0.059(1) 1.000 . Uani d
C(49) 0.4456(3) 0.0472(2) 1.0957(1) 0.055(1) 0.940 S Uani d
C(50) 0.5204(3) 0.0511(1) 1.0588(1) 0.051(1) 0.979 S Uani d
C(51) 0.5668(3) 0.1138(1) 1.04550(8) 0.0388(8) 1.000 . Uani d
C(52) 0.6432(3) 0.1328(1) 1.00741(8) 0.0402(9) 1.000 . Uani d
C(53) 0.6953(3) 0.0933(1) 0.9750(1) 0.054(1) 1.000 . Uani d
C(54) 0.7630(3) 0.1250(2) 0.94231(9) 0.056(1) 0.964 S Uani d
C(55) 0.7774(3) 0.1950(2) 0.94271(9) 0.056(1) 0.984 S Uani d
C(56) 0.7265(3) 0.2348(1) 0.97541(9) 0.0478(9) 1.000 . Uani d
C(57) 0.6577(3) 0.2034(1) 1.00784(8) 0.0383(8) 1.000 . Uani d
C(58) 0.4888(3) 0.2893(1) 1.03750(8) 0.0412(8) 1.000 . Uani d
C(59) 0.4026(2) 0.2885(1) 0.99336(8) 0.0356(8) 1.000 . Uani d
C(60) 0.3761(3) 0.2192(1) 0.97270(8) 0.0388(8) 1.000 . Uani d
C(61) 0.3143(3) 0.1648(1) 0.99012(9) 0.0464(9) 1.000 . Uani d
C(62) 0.2944(3) 0.1064(1) 0.9632(1) 0.054(1) 0.964 S Uani d
C(63) 0.3387(3) 0.1047(2) 0.9206(1) 0.063(1) 0.997 S Uani d
C(64) 0.4017(3) 0.1591(2) 0.90299(9) 0.053(1) 0.981 S Uani d
C(65) 0.4194(3) 0.2171(1) 0.92905(8) 0.0421(9) 1.000 . Uani d
C(66) 0.4782(3) 0.2820(1) 0.91869(9) 0.0441(9) 1.000 . Uani d
C(67) 0.5380(3) 0.3040(2) 0.88075(9) 0.059(1) 0.961 S Uani d
C(68) 0.5908(3) 0.3675(2) 0.8804(1) 0.058(1) 0.858 S Uani d
C(69) 0.5822(3) 0.4093(2) 0.9169(1) 0.060(1) 0.902 S Uani d
C(70) 0.5236(3) 0.3886(1) 0.9547(1) 0.055(1) 1.000 . Uani d
C(71) 0.4698(3) 0.3240(1) 0.95585(8) 0.0398(8) 1.000 . Uani d
C(72) 0.2757(3) 0.3237(1) 1.00580(8) 0.0423(8) 1.000 . Uani d
C(73) 0.1774(3) 0.3518(1) 0.96979(8) 0.0404(8) 1.000 . Uani d
C(74) 0.1514(2) 0.3071(1) 0.92853(8) 0.0416(9) 1.000 . Uani d
C(75) 0.0979(3) 0.2430(1) 0.92609(9) 0.0471(9) 1.000 . Uani d
C(76) 0.0793(3) 0.2136(2) 0.8838(1) 0.062(1) 0.986 S Uani d
C(77) 0.1117(3) 0.2481(2) 0.8457(1) 0.062(1) 0.944 S Uani d
C(78) 0.1624(3) 0.3122(2) 0.8483(1) 0.057(1) 0.949 S Uani d
C(79) 0.1814(3) 0.3430(1) 0.88992(9) 0.0463(9) 1.000 . Uani d
C(80) 0.2258(3) 0.4107(1) 0.90253(9) 0.049(1) 1.000 . Uani d
C(81) 0.2629(3) 0.4655(2) 0.8773(1) 0.060(1) 0.924 S Uani d
C(82) 0.2952(4) 0.5252(2) 0.8983(1) 0.069(1) 0.895 S Uani d
C(83) 0.2911(3) 0.5317(2) 0.9428(1) 0.069(1) 0.939 S Uani d
C(84) 0.2544(3) 0.4773(2) 0.9696(1) 0.060(1) 0.999 S Uani d
C(85) 0.2226(3) 0.4167(1) 0.94877(9) 0.0443(9) 1.000 . Uani d
C(86) 0.0491(3) 0.3645(1) 0.99364(9) 0.055(1) 0.996 S Uani d
C(87) -0.0568(3) 0.3972(2) 0.9647(1) 0.064(1) 0.906 S Uani d
H(1) 1.4669 0.3914 1.2145 0.094 1.000 . Uiso c
H(2) 1.5349 0.4092 1.1709 0.094 1.000 . Uiso c
H(3) 1.4264 0.4557 1.1874 0.094 1.000 . Uiso c
H(4) 1.3448 0.3869 1.1286 0.076 1.000 . Uiso c
H(5) 1.3848 0.3226 1.1558 0.076 1.000 . Uiso c
H(6) 1.1475 0.4760 1.1201 0.084 1.000 . Uiso c
H(7) 1.0891 0.5884 1.1429 0.090 1.000 . Uiso c
H(8) 1.0711 0.6097 1.2173 0.086 1.000 . Uiso c
H(9) 1.1158 0.5339 1.2734 0.085 1.000 . Uiso c
H(10) 1.1834 0.4189 1.3221 0.094 1.000 . Uiso c
H(11) 1.2456 0.3144 1.3473 0.102 1.000 . Uiso c
H(12) 1.3070 0.2252 1.3026 0.106 1.000 . Uiso c
H(13) 1.2987 0.2416 1.2218 0.086 1.000 . Uiso c
H(14) 1.1010 0.3565 1.1213 0.062 1.000 . Uiso c
H(15) 1.1777 0.2906 1.1320 0.062 1.000 . Uiso c
H(16) 0.8836 0.4212 1.1713 0.067 1.000 . Uiso c
H(17) 0.7854 0.4600 1.2366 0.076 1.000 . Uiso c
H(18) 0.7702 0.3883 1.2987 0.076 1.000 . Uiso c
H(19) 0.8599 0.2778 1.2982 0.070 1.000 . Uiso c
H(20) 0.9699 0.1605 1.2809 0.074 1.000 . Uiso c
H(21) 1.0725 0.0657 1.2507 0.078 1.000 . Uiso c
H(22) 1.1541 0.0707 1.1786 0.072 1.000 . Uiso c
H(23) 1.1263 0.1704 1.1345 0.066 1.000 . Uiso c
H(24) 0.8711 0.3335 1.1146 0.057 1.000 . Uiso c
H(25) 0.9680 0.2864 1.0918 0.057 1.000 . Uiso c
H(26) 0.6581 0.2863 1.1797 0.079 1.000 . Uiso c
H(27) 0.5778 0.2168 1.2396 0.080 1.000 . Uiso c
H(28) 0.6193 0.1013 1.2418 0.082 1.000 . Uiso c
H(29) 0.7328 0.0468 1.1870 0.074 1.000 . Uiso c
H(30) 0.8742 0.0102 1.1190 0.081 1.000 . Uiso c
H(31) 0.9981 0.0046 1.0542 0.089 1.000 . Uiso c
H(32) 1.0412 0.1009 1.0137 0.077 1.000 . Uiso c
H(33) 0.9580 0.2062 1.0333 0.063 1.000 . Uiso c
H(34) 0.6534 0.3022 1.0972 0.051 1.000 . Uiso c
H(35) 0.7462 0.3015 1.0581 0.051 1.000 . Uiso c
H(36) 0.4385 0.2090 1.1222 0.056 1.000 . Uiso c
H(37) 0.3649 0.1017 1.1453 0.068 1.000 . Uiso c
H(38) 0.4130 0.0039 1.1052 0.069 1.000 . Uiso c
H(39) 0.5408 0.0109 1.0420 0.063 1.000 . Uiso c
H(40) 0.6845 0.0445 0.9755 0.064 1.000 . Uiso c
H(41) 0.8014 0.0985 0.9190 0.069 1.000 . Uiso c
H(42) 0.8234 0.2173 0.9190 0.070 1.000 . Uiso c
H(43) 0.7399 0.2836 0.9767 0.057 1.000 . Uiso c
H(44) 0.4316 0.2880 1.0622 0.051 1.000 . Uiso c
H(45) 0.5308 0.3333 1.0391 0.051 1.000 . Uiso c
H(46) 0.2846 0.1666 1.0205 0.054 1.000 . Uiso c
H(47) 0.2502 0.0675 0.9754 0.068 1.000 . Uiso c
H(48) 0.3270 0.0638 0.9026 0.075 1.000 . Uiso c
H(49) 0.4331 0.1580 0.8726 0.064 1.000 . Uiso c
H(50) 0.5444 0.2725 0.8549 0.075 1.000 . Uiso c
H(51) 0.6337 0.3846 0.8540 0.069 1.000 . Uiso c
H(52) 0.6210 0.4537 0.9167 0.074 1.000 . Uiso c
H(53) 0.5186 0.4184 0.9804 0.070 1.000 . Uiso c
H(54) 0.2281 0.2906 1.0234 0.050 1.000 . Uiso c
H(55) 0.2980 0.3601 1.0260 0.050 1.000 . Uiso c
H(56) 0.0776 0.2188 0.9529 0.057 1.000 . Uiso c
H(57) 0.0388 0.1690 0.8817 0.078 1.000 . Uiso c
H(58) 0.1028 0.2252 0.8167 0.077 1.000 . Uiso c
H(59) 0.1862 0.3367 0.8218 0.072 1.000 . Uiso c
H(60) 0.2724 0.4613 0.8451 0.073 1.000 . Uiso c
H(61) 0.3234 0.5636 0.8812 0.083 1.000 . Uiso c
H(62) 0.3132 0.5749 0.9572 0.080 1.000 . Uiso c
H(63) 0.2499 0.4813 1.0018 0.073 1.000 . Uiso c
H(64) 0.0199 0.3233 1.0059 0.070 1.000 . Uiso c
H(65) 0.0679 0.3955 1.0188 0.070 1.000 . Uiso c
H(66) -0.0315 0.4393 0.9525 0.080 1.000 . Uiso c
H(67) -0.0788 0.3671 0.9392 0.080 1.000 . Uiso c
H(68) -0.1342 0.4033 0.9801 0.080 1.000 . Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 348 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 272 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) H(1) 109.0 no
C(2) C(1) H(2) 111.2 no
C(2) C(1) H(3) 111.4 no
H(1) C(1) H(2) 106.6 no
H(1) C(1) H(3) 108.6 no
H(2) C(1) H(3) 109.8 no
C(1) C(2) C(3) 115.5(3) ?
C(1) C(2) H(4) 107.8 no
C(1) C(2) H(5) 109.4 no
C(3) C(2) H(4) 108.5 no
C(3) C(2) H(5) 108.5 no
H(4) C(2) H(5) 106.7 no
C(2) C(3) C(4) 108.6(2) ?
C(2) C(3) C(15) 109.3(2) ?
C(2) C(3) C(16) 107.9(2) ?
C(4) C(3) C(15) 101.8(2) ?
C(4) C(3) C(16) 112.0(2) ?
C(15) C(3) C(16) 116.9(2) ?
C(3) C(4) C(5) 128.7(3) ?
C(3) C(4) C(9) 111.2(3) ?
C(5) C(4) C(9) 120.1(3) ?
C(4) C(5) C(6) 119.4(4) ?
C(4) C(5) H(6) 118.5 no
C(6) C(5) H(6) 122.2 no
C(5) C(6) C(7) 118.8(4) ?
C(5) C(6) H(7) 118.9 no
C(7) C(6) H(7) 122.3 no
C(6) C(7) C(8) 126.6(4) ?
C(6) C(7) H(8) 116.0 no
C(8) C(7) H(8) 117.4 no
C(7) C(8) C(9) 116.0(4) ?
C(7) C(8) H(9) 120.8 no
C(9) C(8) H(9) 123.1 no
C(4) C(9) C(8) 119.2(4) ?
C(4) C(9) C(10) 108.8(3) ?
C(8) C(9) C(10) 132.0(4) ?
C(9) C(10) C(11) 132.2(4) ?
C(9) C(10) C(15) 109.6(3) ?
C(11) C(10) C(15) 118.1(4) ?
C(10) C(11) C(12) 118.6(4) ?
C(10) C(11) H(10) 119.0 no
C(12) C(11) H(10) 122.4 no
C(11) C(12) C(13) 126.8(4) ?
C(11) C(12) H(11) 116.3 no
C(13) C(12) H(11) 116.9 no
C(12) C(13) C(14) 117.7(4) ?
C(12) C(13) H(12) 123.3 no
C(14) C(13) H(12) 119.0 no
C(13) C(14) C(15) 117.5(4) ?
C(13) C(14) H(13) 122.5 no
C(15) C(14) H(13) 120.0 no
C(3) C(15) C(10) 108.6(3) ?
C(3) C(15) C(14) 130.1(3) ?
C(10) C(15) C(14) 121.3(3) ?
C(3) C(16) C(17) 122.2(2) ?
C(3) C(16) H(14) 107.4 no
C(3) C(16) H(15) 107.8 no
C(17) C(16) H(14) 105.5 no
C(17) C(16) H(15) 106.3 no
H(14) C(16) H(15) 106.8 no
C(16) C(17) C(18) 114.4(2) ?
C(16) C(17) C(29) 110.6(2) ?
C(16) C(17) C(30) 104.2(2) ?
C(18) C(17) C(29) 102.0(2) ?
C(18) C(17) C(30) 110.6(2) ?
C(29) C(17) C(30) 115.4(2) ?
C(17) C(18) C(19) 130.1(3) ?
C(17) C(18) C(23) 109.9(3) ?
C(19) C(18) C(23) 119.8(3) ?
C(18) C(19) C(20) 120.2(3) ?
C(18) C(19) H(16) 119.3 no
C(20) C(19) H(16) 120.5 no
C(19) C(20) C(21) 119.9(3) ?
C(19) C(20) H(17) 121.2 no
C(21) C(20) H(17) 118.9 no
C(20) C(21) C(22) 121.4(3) ?
C(20) C(21) H(18) 119.9 no
C(22) C(21) H(18) 118.7 no
C(21) C(22) C(23) 118.5(3) ?
C(21) C(22) H(19) 122.1 no
C(23) C(22) H(19) 119.4 no
C(18) C(23) C(22) 120.1(3) ?
C(18) C(23) C(24) 109.0(3) ?
C(22) C(23) C(24) 130.9(3) ?
C(23) C(24) C(25) 131.0(3) ?
C(23) C(24) C(29) 108.9(2) ?
C(25) C(24) C(29) 120.1(3) ?
C(24) C(25) C(26) 118.5(3) ?
C(24) C(25) H(20) 119.4 no
C(26) C(25) H(20) 122.1 no
C(25) C(26) C(27) 121.5(3) ?
C(25) C(26) H(21) 119.3 no
C(27) C(26) H(21) 119.2 no
C(26) C(27) C(28) 121.3(3) ?
C(26) C(27) H(22) 120.7 no
C(28) C(27) H(22) 118.0 no
C(27) C(28) C(29) 117.8(3) ?
C(27) C(28) H(23) 123.2 no
C(29) C(28) H(23) 119.0 no
C(17) C(29) C(24) 110.2(3) ?
C(17) C(29) C(28) 129.0(3) ?
C(24) C(29) C(28) 120.8(3) ?
C(17) C(30) C(31) 123.1(2) ?
C(17) C(30) H(24) 105.9 no
C(17) C(30) H(25) 106.4 no
C(31) C(30) H(24) 107.2 no
C(31) C(30) H(25) 106.8 no
H(24) C(30) H(25) 106.3 no
C(30) C(31) C(32) 116.6(2) ?
C(30) C(31) C(43) 108.7(2) ?
C(30) C(31) C(44) 103.9(2) ?
C(32) C(31) C(43) 101.3(2) ?
C(32) C(31) C(44) 111.3(2) ?
C(43) C(31) C(44) 115.5(2) ?
C(31) C(32) C(33) 129.1(3) ?
C(31) C(32) C(37) 109.9(3) ?
C(33) C(32) C(37) 120.9(3) ?
C(32) C(33) C(34) 117.1(3) ?
C(32) C(33) H(26) 120.6 no
C(34) C(33) H(26) 122.3 no
C(33) C(34) C(35) 119.7(3) ?
C(33) C(34) H(27) 119.5 no
C(35) C(34) H(27) 120.8 no
C(34) C(35) C(36) 123.6(3) ?
C(34) C(35) H(28) 117.2 no
C(36) C(35) H(28) 119.2 no
C(35) C(36) C(37) 118.5(3) ?
C(35) C(36) H(29) 121.5 no
C(37) C(36) H(29) 119.9 no
C(32) C(37) C(36) 120.1(3) ?
C(32) C(37) C(38) 109.5(3) ?
C(36) C(37) C(38) 130.4(3) ?
C(37) C(38) C(39) 132.0(3) ?
C(37) C(38) C(43) 108.3(3) ?
C(39) C(38) C(43) 119.7(3) ?
C(38) C(39) C(40) 118.6(3) ?
C(38) C(39) H(30) 119.2 no
C(40) C(39) H(30) 122.2 no
C(39) C(40) C(41) 121.1(3) ?
C(39) C(40) H(31) 120.0 no
C(41) C(40) H(31) 118.9 no
C(40) C(41) C(42) 121.9(3) ?
C(40) C(41) H(32) 120.5 no
C(42) C(41) H(32) 117.6 no
C(41) C(42) C(43) 119.3(3) ?
C(41) C(42) H(33) 121.2 no
C(43) C(42) H(33) 119.5 no
C(31) C(43) C(38) 111.0(2) ?
C(31) C(43) C(42) 129.5(3) ?
C(38) C(43) C(42) 119.4(3) ?
C(31) C(44) C(45) 123.6(2) ?
C(31) C(44) H(34) 107.0 no
C(31) C(44) H(35) 107.7 no
C(45) C(44) H(34) 105.2 no
C(45) C(44) H(35) 106.0 no
H(34) C(44) H(35) 106.2 no
C(44) C(45) C(46) 114.9(2) ?
C(44) C(45) C(57) 109.7(2) ?
C(44) C(45) C(58) 105.3(2) ?
C(46) C(45) C(57) 101.2(2) ?
C(46) C(45) C(58) 109.9(2) ?
C(57) C(45) C(58) 116.3(2) ?
C(45) C(46) C(47) 129.4(2) ?
C(45) C(46) C(51) 110.8(2) ?
C(47) C(46) C(51) 119.7(2) ?
C(46) C(47) C(48) 119.3(3) ?
C(46) C(47) H(36) 120.4 no
C(48) C(47) H(36) 120.2 no
C(47) C(48) C(49) 120.2(3) ?
C(47) C(48) H(37) 119.3 no
C(49) C(48) H(37) 120.5 no
C(48) C(49) C(50) 120.9(3) ?
C(48) C(49) H(38) 119.0 no
C(50) C(49) H(38) 120.1 no
C(49) C(50) C(51) 119.6(3) ?
C(49) C(50) H(39) 121.0 no
C(51) C(50) H(39) 119.4 no
C(46) C(51) C(50) 120.3(3) ?
C(46) C(51) C(52) 108.6(2) ?
C(50) C(51) C(52) 131.1(3) ?
C(51) C(52) C(53) 130.4(3) ?
C(51) C(52) C(57) 108.0(2) ?
C(53) C(52) C(57) 121.6(3) ?
C(52) C(53) C(54) 118.3(3) ?
C(52) C(53) H(40) 120.2 no
C(54) C(53) H(40) 121.4 no
C(53) C(54) C(55) 120.1(3) ?
C(53) C(54) H(41) 120.4 no
C(55) C(54) H(41) 119.5 no
C(54) C(55) C(56) 121.8(3) ?
C(54) C(55) H(42) 119.7 no
C(56) C(55) H(42) 118.5 no
C(55) C(56) C(57) 118.3(3) ?
C(55) C(56) H(43) 122.1 no
C(57) C(56) H(43) 119.6 no
C(45) C(57) C(52) 111.3(2) ?
C(45) C(57) C(56) 128.6(2) ?
C(52) C(57) C(56) 119.9(3) ?
C(45) C(58) C(59) 122.5(2) ?
C(45) C(58) H(44) 106.6 no
C(45) C(58) H(45) 106.5 no
C(59) C(58) H(44) 107.2 no
C(59) C(58) H(45) 106.9 no
H(44) C(58) H(45) 106.1 no
C(58) C(59) C(60) 116.1(2) ?
C(58) C(59) C(71) 110.7(2) ?
C(58) C(59) C(72) 104.7(2) ?
C(60) C(59) C(71) 101.2(2) ?
C(60) C(59) C(72) 111.1(2) ?
C(71) C(59) C(72) 113.3(2) ?
C(59) C(60) C(61) 129.0(3) ?
C(59) C(60) C(65) 110.2(2) ?
C(61) C(60) C(65) 120.7(2) ?
C(60) C(61) C(62) 118.7(3) ?
C(60) C(61) H(46) 120.3 no
C(62) C(61) H(46) 121.0 no
C(61) C(62) C(63) 120.1(3) ?
C(61) C(62) H(47) 119.1 no
C(63) C(62) H(47) 120.8 no
C(62) C(63) C(64) 121.4(3) ?
C(62) C(63) H(48) 119.7 no
C(64) C(63) H(48) 118.9 no
C(63) C(64) C(65) 118.7(3) ?
C(63) C(64) H(49) 121.6 no
C(65) C(64) H(49) 119.7 no
C(60) C(65) C(64) 120.4(3) ?
C(60) C(65) C(66) 109.2(2) ?
C(64) C(65) C(66) 130.4(3) ?
C(65) C(66) C(67) 131.0(3) ?
C(65) C(66) C(71) 108.0(2) ?
C(67) C(66) C(71) 120.9(3) ?
C(66) C(67) C(68) 119.1(3) ?
C(66) C(67) H(50) 119.3 no
C(68) C(67) H(50) 121.6 no
C(67) C(68) C(69) 120.2(3) ?
C(67) C(68) H(51) 121.0 no
C(69) C(68) H(51) 118.8 no
C(68) C(69) C(70) 121.7(3) ?
C(68) C(69) H(52) 119.8 no
C(70) C(69) H(52) 118.5 no
C(69) C(70) C(71) 119.1(3) ?
C(69) C(70) H(53) 121.1 no
C(71) C(70) H(53) 119.8 no
C(59) C(71) C(66) 111.3(2) ?
C(59) C(71) C(70) 129.7(3) ?
C(66) C(71) C(70) 119.0(3) ?
C(59) C(72) C(73) 122.2(2) ?
C(59) C(72) H(54) 106.6 no
C(59) C(72) H(55) 107.6 no
C(73) C(72) H(54) 106.0 no
C(73) C(72) H(55) 107.7 no
H(54) C(72) H(55) 105.7 no
C(72) C(73) C(74) 116.1(2) ?
C(72) C(73) C(85) 112.5(2) ?
C(72) C(73) C(86) 106.8(2) ?
C(74) C(73) C(85) 101.4(2) ?
C(74) C(73) C(86) 109.7(2) ?
C(85) C(73) C(86) 110.1(2) ?
C(73) C(74) C(75) 128.7(2) ?
C(73) C(74) C(79) 109.7(2) ?
C(75) C(74) C(79) 121.5(3) ?
C(74) C(75) C(76) 117.7(3) ?
C(74) C(75) H(56) 120.8 no
C(76) C(75) H(56) 121.5 no
C(75) C(76) C(77) 121.0(3) ?
C(75) C(76) H(57) 118.1 no
C(77) C(76) H(57) 120.8 no
C(76) C(77) C(78) 120.9(3) ?
C(76) C(77) H(58) 119.1 no
C(78) C(77) H(58) 119.8 no
C(77) C(78) C(79) 119.5(3) ?
C(77) C(78) H(59) 121.6 no
C(79) C(78) H(59) 118.9 no
C(74) C(79) C(78) 119.3(3) ?
C(74) C(79) C(80) 109.2(2) ?
C(78) C(79) C(80) 131.5(3) ?
C(79) C(80) C(81) 131.9(3) ?
C(79) C(80) C(85) 108.3(2) ?
C(81) C(80) C(85) 119.7(3) ?
C(80) C(81) C(82) 119.4(3) ?
C(80) C(81) H(60) 121.1 no
C(82) C(81) H(60) 119.3 no
C(81) C(82) C(83) 121.2(3) ?
C(81) C(82) H(61) 120.3 no
C(83) C(82) H(61) 118.4 no
C(82) C(83) C(84) 121.1(3) ?
C(82) C(83) H(62) 120.2 no
C(84) C(83) H(62) 118.6 no
C(83) C(84) C(85) 118.0(3) ?
C(83) C(84) H(63) 122.2 no
C(85) C(84) H(63) 119.8 no
C(73) C(85) C(80) 111.4(2) ?
C(73) C(85) C(84) 128.1(3) ?
C(80) C(85) C(84) 120.4(3) ?
C(73) C(86) C(87) 114.9(2) ?
C(73) C(86) H(64) 109.6 no
C(73) C(86) H(65) 107.8 no
C(87) C(86) H(64) 110.3 no
C(87) C(86) H(65) 106.8 no
H(64) C(86) H(65) 107.0 no
C(86) C(87) H(66) 112.6 no
C(86) C(87) H(67) 108.9 no
C(86) C(87) H(68) 112.7 no
H(66) C(87) H(67) 106.7 no
H(66) C(87) H(68) 109.3 no
H(67) C(87) H(68) 106.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.516(4) ?
C(1) H(1) 0.97 no
C(1) H(2) 0.96 no
C(1) H(3) 0.94 no
C(2) C(3) 1.549(4) ?
C(2) H(4) 0.97 no
C(2) H(5) 0.97 no
C(3) C(4) 1.533(4) ?
C(3) C(15) 1.525(4) ?
C(3) C(16) 1.554(3) ?
C(4) C(5) 1.396(4) ?
C(4) C(9) 1.388(4) ?
C(5) C(6) 1.379(5) ?
C(5) H(6) 1.01 no
C(6) C(7) 1.318(6) ?
C(6) H(7) 1.01 no
C(7) C(8) 1.344(5) ?
C(7) H(8) 0.97 no
C(8) C(9) 1.434(5) ?
C(8) H(9) 0.95 no
C(9) C(10) 1.442(4) ?
C(10) C(11) 1.379(4) ?
C(10) C(15) 1.440(4) ?
C(11) C(12) 1.323(6) ?
C(11) H(10) 0.99 no
C(12) C(13) 1.345(7) ?
C(12) H(11) 0.96 no
C(13) C(14) 1.426(5) ?
C(13) H(12) 0.98 no
C(14) C(15) 1.385(4) ?
C(14) H(13) 1.00 no
C(16) C(17) 1.569(4) ?
C(16) H(14) 0.97 no
C(16) H(15) 0.96 no
C(17) C(18) 1.522(4) ?
C(17) C(29) 1.525(4) ?
C(17) C(30) 1.566(3) ?
C(18) C(19) 1.384(4) ?
C(18) C(23) 1.405(4) ?
C(19) C(20) 1.371(4) ?
C(19) H(16) 0.99 no
C(20) C(21) 1.387(4) ?
C(20) H(17) 0.97 no
C(21) C(22) 1.384(4) ?
C(21) H(18) 0.98 no
C(22) C(23) 1.395(4) ?
C(22) H(19) 0.97 no
C(23) C(24) 1.459(4) ?
C(24) C(25) 1.401(4) ?
C(24) C(29) 1.398(4) ?
C(25) C(26) 1.360(4) ?
C(25) H(20) 0.97 no
C(26) C(27) 1.382(5) ?
C(26) H(21) 0.98 no
C(27) C(28) 1.387(4) ?
C(27) H(22) 0.98 no
C(28) C(29) 1.389(4) ?
C(28) H(23) 0.97 no
C(30) C(31) 1.564(4) ?
C(30) H(24) 0.97 no
C(30) H(25) 0.97 no
C(31) C(32) 1.529(4) ?
C(31) C(43) 1.547(4) ?
C(31) C(44) 1.550(3) ?
C(32) C(33) 1.374(4) ?
C(32) C(37) 1.415(4) ?
C(33) C(34) 1.430(4) ?
C(33) H(26) 0.99 no
C(34) C(35) 1.367(5) ?
C(34) H(27) 0.97 no
C(35) C(36) 1.334(5) ?
C(35) H(28) 0.98 no
C(36) C(37) 1.388(4) ?
C(36) H(29) 0.99 no
C(37) C(38) 1.468(4) ?
C(38) C(39) 1.412(4) ?
C(38) C(43) 1.397(4) ?
C(39) C(40) 1.373(5) ?
C(39) H(30) 0.98 no
C(40) C(41) 1.343(5) ?
C(40) H(31) 0.96 no
C(41) C(42) 1.370(4) ?
C(41) H(32) 0.98 no
C(42) C(43) 1.387(4) ?
C(42) H(33) 0.98 no
C(44) C(45) 1.563(3) ?
C(44) H(34) 0.98 no
C(44) H(35) 0.96 no
C(45) C(46) 1.520(3) ?
C(45) C(57) 1.518(3) ?
C(45) C(58) 1.572(3) ?
C(46) C(47) 1.392(4) ?
C(46) C(51) 1.402(3) ?
C(47) C(48) 1.407(4) ?
C(47) H(36) 0.97 no
C(48) C(49) 1.379(4) ?
C(48) H(37) 0.96 no
C(49) C(50) 1.382(4) ?
C(49) H(38) 0.97 no
C(50) C(51) 1.391(4) ?
C(50) H(39) 0.97 no
C(51) C(52) 1.468(4) ?
C(52) C(53) 1.373(4) ?
C(52) C(57) 1.400(3) ?
C(53) C(54) 1.381(4) ?
C(53) H(40) 0.97 no
C(54) C(55) 1.388(4) ?
C(54) H(41) 0.97 no
C(55) C(56) 1.378(4) ?
C(55) H(42) 0.98 no
C(56) C(57) 1.378(4) ?
C(56) H(43) 0.97 no
C(58) C(59) 1.561(3) ?
C(58) H(44) 0.97 no
C(58) H(45) 0.97 no
C(59) C(60) 1.520(3) ?
C(59) C(71) 1.520(3) ?
C(59) C(72) 1.552(4) ?
C(60) C(61) 1.364(4) ?
C(60) C(65) 1.401(4) ?
C(61) C(62) 1.414(4) ?
C(61) H(46) 0.97 no
C(62) C(63) 1.377(4) ?
C(62) H(47) 0.97 no
C(63) C(64) 1.373(4) ?
C(63) H(48) 0.97 no
C(64) C(65) 1.392(4) ?
C(64) H(49) 0.98 no
C(65) C(66) 1.457(4) ?
C(66) C(67) 1.389(4) ?
C(66) C(71) 1.392(3) ?
C(67) C(68) 1.367(4) ?
C(67) H(50) 1.00 no
C(68) C(69) 1.372(5) ?
C(68) H(51) 0.99 no
C(69) C(70) 1.372(4) ?
C(69) H(52) 0.96 no
C(70) C(71) 1.391(4) ?
C(70) H(53) 0.97 no
C(72) C(73) 1.553(3) ?
C(72) H(54) 0.99 no
C(72) H(55) 0.96 no
C(73) C(74) 1.530(3) ?
C(73) C(85) 1.509(4) ?
C(73) C(86) 1.563(4) ?
C(74) C(75) 1.382(4) ?
C(74) C(79) 1.402(3) ?
C(75) C(76) 1.398(4) ?
C(75) H(56) 0.96 no
C(76) C(77) 1.382(4) ?
C(76) H(57) 0.98 no
C(77) C(78) 1.369(4) ?
C(77) H(58) 0.98 no
C(78) C(79) 1.390(4) ?
C(78) H(59) 0.97 no
C(79) C(80) 1.456(4) ?
C(80) C(81) 1.382(4) ?
C(80) C(85) 1.390(3) ?
C(81) C(82) 1.368(4) ?
C(81) H(60) 0.98 no
C(82) C(83) 1.342(4) ?
C(82) H(61) 0.97 no
C(83) C(84) 1.401(4) ?
C(83) H(62) 0.98 no
C(84) C(85) 1.381(4) ?
C(84) H(63) 0.97 no
C(86) C(87) 1.513(4) ?
C(86) H(64) 0.95 no
C(86) H(65) 0.98 no
C(87) H(66) 0.95 no
C(87) H(67) 0.98 no
C(87) H(68) 0.95 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(50) C(63) 3.445(4) 3_657 no
C(55) C(75) 3.522(4) 1_655 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(1) C(2) C(3) C(4) 53.9(4) no
C(1) C(2) C(3) C(15) -56.4(4) no
C(1) C(2) C(3) C(16) 175.5(3) no
C(2) C(3) C(4) C(5) 64.5(4) no
C(2) C(3) C(4) C(9) -113.6(3) no
C(2) C(3) C(15) C(10) 113.8(3) no
C(2) C(3) C(15) C(14) -62.6(4) no
C(2) C(3) C(16) C(17) 158.2(3) no
C(3) C(4) C(5) C(6) -177.4(3) no
C(3) C(4) C(9) C(8) 178.6(3) no
C(3) C(4) C(9) C(10) -1.9(3) no
C(3) C(15) C(10) C(9) -0.2(3) no
C(3) C(15) C(10) C(11) -178.0(3) no
C(3) C(15) C(14) C(13) 178.1(3) no
C(3) C(16) C(17) C(18) 32.2(4) no
C(3) C(16) C(17) C(29) -82.3(3) no
C(3) C(16) C(17) C(30) 153.0(3) no
C(4) C(3) C(15) C(10) -0.9(3) no
C(4) C(3) C(15) C(14) -177.3(3) no
C(4) C(3) C(16) C(17) -82.4(3) no
C(4) C(5) C(6) C(7) -1.1(6) no
C(4) C(9) C(8) C(7) -0.5(5) no
C(4) C(9) C(10) C(11) 178.7(4) no
C(4) C(9) C(10) C(15) 1.3(4) no
C(5) C(4) C(3) C(15) 179.8(3) no
C(5) C(4) C(3) C(16) -54.5(4) no
C(5) C(4) C(9) C(8) 0.3(5) no
C(5) C(4) C(9) C(10) 179.8(3) no
C(5) C(6) C(7) C(8) 0.9(7) no
C(6) C(5) C(4) C(9) 0.5(5) no
C(6) C(7) C(8) C(9) -0.1(7) no
C(7) C(8) C(9) C(10) -179.9(4) no
C(8) C(9) C(10) C(11) -1.9(6) no
C(8) C(9) C(10) C(15) -179.3(3) no
C(9) C(4) C(3) C(15) 1.7(3) no
C(9) C(4) C(3) C(16) 127.4(3) no
C(9) C(10) C(11) C(12) -177.6(4) no
C(9) C(10) C(15) C(14) 176.6(3) no
C(10) C(11) C(12) C(13) 1.2(8) no
C(10) C(15) C(3) C(16) -123.2(3) no
C(10) C(15) C(14) C(13) 2.0(5) no
C(11) C(10) C(15) C(14) -1.1(5) no
C(11) C(12) C(13) C(14) -0.2(8) no
C(12) C(11) C(10) C(15) -0.5(6) no
C(12) C(13) C(14) C(15) -1.4(6) no
C(14) C(15) C(3) C(16) 60.3(4) no
C(15) C(3) C(16) C(17) 34.5(4) no
C(16) C(17) C(18) C(19) 63.6(4) no
C(16) C(17) C(18) C(23) -120.5(3) no
C(16) C(17) C(29) C(24) 123.6(2) no
C(16) C(17) C(29) C(28) -55.7(3) no
C(16) C(17) C(30) C(31) 153.0(3) no
C(17) C(18) C(19) C(20) 177.7(3) no
C(17) C(18) C(23) C(22) -177.7(2) no
C(17) C(18) C(23) C(24) 0.3(3) no
C(17) C(29) C(24) C(23) -1.4(3) no
C(17) C(29) C(24) C(25) 179.8(2) no
C(17) C(29) C(28) C(27) 179.7(3) no
C(17) C(30) C(31) C(32) 28.0(4) no
C(17) C(30) C(31) C(43) -85.6(3) no
C(17) C(30) C(31) C(44) 150.9(2) no
C(18) C(17) C(29) C(24) 1.5(3) no
C(18) C(17) C(29) C(28) -177.7(3) no
C(18) C(17) C(30) C(31) -83.6(3) no
C(18) C(19) C(20) C(21) -1.9(5) no
C(18) C(23) C(22) C(21) 0.2(5) no
C(18) C(23) C(24) C(25) 179.3(3) no
C(18) C(23) C(24) C(29) 0.7(3) no
C(19) C(18) C(17) C(29) -177.0(3) no
C(19) C(18) C(17) C(30) -53.6(4) no
C(19) C(18) C(23) C(22) -1.4(4) no
C(19) C(18) C(23) C(24) 176.7(2) no
C(19) C(20) C(21) C(22) 0.7(5) no
C(20) C(19) C(18) C(23) 2.2(4) no
C(20) C(21) C(22) C(23) 0.2(5) no
C(21) C(22) C(23) C(24) -177.4(3) no
C(22) C(23) C(24) C(25) -2.9(5) no
C(22) C(23) C(24) C(29) 178.5(3) no
C(23) C(18) C(17) C(29) -1.1(3) no
C(23) C(18) C(17) C(30) 122.2(2) no
C(23) C(24) C(25) C(26) -177.9(3) no
C(23) C(24) C(29) C(28) 177.9(2) no
C(24) C(25) C(26) C(27) 0.0(5) no
C(24) C(29) C(17) C(30) -118.5(3) no
C(24) C(29) C(28) C(27) 0.5(4) no
C(25) C(24) C(29) C(28) -0.9(4) no
C(25) C(26) C(27) C(28) -0.5(5) no
C(26) C(25) C(24) C(29) 0.7(5) no
C(26) C(27) C(28) C(29) 0.2(5) no
C(28) C(29) C(17) C(30) 62.3(4) no
C(29) C(17) C(30) C(31) 31.6(4) no
C(30) C(31) C(32) C(33) 63.4(4) no
C(30) C(31) C(32) C(37) -119.4(3) no
C(30) C(31) C(43) C(38) 124.3(2) no
C(30) C(31) C(43) C(42) -51.4(3) no
C(30) C(31) C(44) C(45) 160.1(2) no
C(31) C(32) C(33) C(34) 178.9(3) no
C(31) C(32) C(37) C(36) -178.9(2) no
C(31) C(32) C(37) C(38) 1.7(3) no
C(31) C(43) C(38) C(37) -0.0(3) no
C(31) C(43) C(38) C(39) -177.5(2) no
C(31) C(43) C(42) C(41) 176.8(3) no
C(31) C(44) C(45) C(46) 39.4(4) no
C(31) C(44) C(45) C(57) -73.8(3) no
C(31) C(44) C(45) C(58) 160.4(2) no
C(32) C(31) C(43) C(38) 1.0(3) no
C(32) C(31) C(43) C(42) -174.7(3) no
C(32) C(31) C(44) C(45) -73.6(3) no
C(32) C(33) C(34) C(35) -1.1(5) no
C(32) C(37) C(36) C(35) -0.1(5) no
C(32) C(37) C(38) C(39) 176.0(3) no
C(32) C(37) C(38) C(43) -1.0(3) no
C(33) C(32) C(31) C(43) -178.8(3) no
C(33) C(32) C(31) C(44) -55.5(3) no
C(33) C(32) C(37) C(36) -1.4(4) no
C(33) C(32) C(37) C(38) 179.2(2) no
C(33) C(34) C(35) C(36) -0.4(6) no
C(34) C(33) C(32) C(37) 1.9(4) no
C(34) C(35) C(36) C(37) 1.0(6) no
C(35) C(36) C(37) C(38) 179.2(3) no
C(36) C(37) C(38) C(39) -3.3(5) no
C(36) C(37) C(38) C(43) 179.6(3) no
C(37) C(32) C(31) C(43) -1.6(3) no
C(37) C(32) C(31) C(44) 121.7(2) no
C(37) C(38) C(39) C(40) -176.0(3) no
C(37) C(38) C(43) C(42) 176.1(2) no
C(38) C(39) C(40) C(41) -0.3(5) no
C(38) C(43) C(31) C(44) -119.4(2) no
C(38) C(43) C(42) C(41) 1.4(4) no
C(39) C(38) C(43) C(42) -1.3(4) no
C(39) C(40) C(41) C(42) 0.4(6) no
C(40) C(39) C(38) C(43) 0.8(4) no
C(40) C(41) C(42) C(43) -1.0(5) no
C(42) C(43) C(31) C(44) 64.9(4) no
C(43) C(31) C(44) C(45) 41.1(4) no
C(44) C(45) C(46) C(47) 66.2(4) no
C(44) C(45) C(46) C(51) -116.2(2) no
C(44) C(45) C(57) C(52) 118.9(2) no
C(44) C(45) C(57) C(56) -57.9(3) no
C(44) C(45) C(58) C(59) 150.1(2) no
C(45) C(46) C(47) C(48) 178.2(2) no
C(45) C(46) C(51) C(50) -178.6(2) no
C(45) C(46) C(51) C(52) -0.5(3) no
C(45) C(57) C(52) C(51) 2.8(3) no
C(45) C(57) C(52) C(53) -177.6(2) no
C(45) C(57) C(56) C(55) 177.7(2) no
C(45) C(58) C(59) C(60) 30.2(4) no
C(45) C(58) C(59) C(71) -84.5(3) no
C(45) C(58) C(59) C(72) 153.0(2) no
C(46) C(45) C(57) C(52) -2.9(3) no
C(46) C(45) C(57) C(56) -179.6(2) no
C(46) C(45) C(58) C(59) -85.7(3) no
C(46) C(47) C(48) C(49) -0.0(4) no
C(46) C(51) C(50) C(49) 0.1(4) no
C(46) C(51) C(52) C(53) 179.0(3) no
C(46) C(51) C(52) C(57) -1.4(3) no
C(47) C(46) C(45) C(57) -175.7(2) no
C(47) C(46) C(45) C(58) -52.2(3) no
C(47) C(46) C(51) C(50) -0.7(4) no
C(47) C(46) C(51) C(52) 177.4(2) no
C(47) C(48) C(49) C(50) -0.6(5) no
C(48) C(47) C(46) C(51) 0.7(4) no
C(48) C(49) C(50) C(51) 0.6(5) no
C(49) C(50) C(51) C(52) -177.6(3) no
C(50) C(51) C(52) C(53) -3.1(5) no
C(50) C(51) C(52) C(57) 176.5(3) no
C(51) C(46) C(45) C(57) 1.9(3) no
C(51) C(46) C(45) C(58) 125.4(2) no
C(51) C(52) C(53) C(54) 179.4(3) no
C(51) C(52) C(57) C(56) 179.8(2) no
C(52) C(53) C(54) C(55) 0.1(4) no
C(52) C(57) C(45) C(58) -121.8(2) no
C(52) C(57) C(56) C(55) 1.2(4) no
C(53) C(52) C(57) C(56) -0.5(4) no
C(53) C(54) C(55) C(56) 0.6(5) no
C(54) C(53) C(52) C(57) -0.1(4) no
C(54) C(55) C(56) C(57) -1.2(4) no
C(56) C(57) C(45) C(58) 61.4(3) no
C(57) C(45) C(58) C(59) 28.4(3) no
C(58) C(59) C(60) C(61) 61.8(4) no
C(58) C(59) C(60) C(65) -121.5(2) no
C(58) C(59) C(71) C(66) 124.8(2) no
C(58) C(59) C(71) C(70) -53.2(4) no
C(58) C(59) C(72) C(73) 162.8(2) no
C(59) C(60) C(61) C(62) 176.3(2) no
C(59) C(60) C(65) C(64) -178.0(2) no
C(59) C(60) C(65) C(66) 1.4(3) no
C(59) C(71) C(66) C(65) -0.4(3) no
C(59) C(71) C(66) C(67) -179.0(2) no
C(59) C(71) C(70) C(69) 178.6(3) no
C(59) C(72) C(73) C(74) 41.9(3) no
C(59) C(72) C(73) C(85) -74.4(3) no
C(59) C(72) C(73) C(86) 164.7(2) no
C(60) C(59) C(71) C(66) 1.2(3) no
C(60) C(59) C(71) C(70) -176.9(3) no
C(60) C(59) C(72) C(73) -71.2(3) no
C(60) C(61) C(62) C(63) 0.9(4) no
C(60) C(65) C(64) C(63) 1.4(4) no
C(60) C(65) C(66) C(67) 177.8(3) no
C(60) C(65) C(66) C(71) -0.6(3) no
C(61) C(60) C(59) C(71) -178.2(3) no
C(61) C(60) C(59) C(72) -57.6(3) no
C(61) C(60) C(65) C(64) -1.0(4) no
C(61) C(60) C(65) C(66) 178.4(2) no
C(61) C(62) C(63) C(64) -0.5(5) no
C(62) C(61) C(60) C(65) -0.1(4) no
C(62) C(63) C(64) C(65) -0.6(5) no
C(63) C(64) C(65) C(66) -177.9(3) no
C(64) C(65) C(66) C(67) -2.9(5) no
C(64) C(65) C(66) C(71) 178.8(3) no
C(65) C(60) C(59) C(71) -1.5(3) no
C(65) C(60) C(59) C(72) 119.1(2) no
C(65) C(66) C(67) C(68) -177.2(3) no
C(65) C(66) C(71) C(70) 177.9(2) no
C(66) C(67) C(68) C(69) -1.4(5) no
C(66) C(71) C(59) C(72) -117.8(2) no
C(66) C(71) C(70) C(69) 0.7(4) no
C(67) C(66) C(71) C(70) -0.7(4) no
C(67) C(68) C(69) C(70) 1.4(5) no
C(68) C(67) C(66) C(71) 1.0(5) no
C(68) C(69) C(70) C(71) -1.1(5) no
C(70) C(71) C(59) C(72) 64.1(4) no
C(71) C(59) C(72) C(73) 42.0(3) no
C(72) C(73) C(74) C(75) 63.4(4) no
C(72) C(73) C(74) C(79) -121.2(3) no
C(72) C(73) C(85) C(80) 123.5(2) no
C(72) C(73) C(85) C(84) -58.7(4) no
C(72) C(73) C(86) C(87) 175.6(2) no
C(73) C(74) C(75) C(76) 177.4(3) no
C(73) C(74) C(79) C(78) -178.7(3) no
C(73) C(74) C(79) C(80) -0.6(3) no
C(73) C(85) C(80) C(79) 1.0(3) no
C(73) C(85) C(80) C(81) 178.9(3) no
C(73) C(85) C(84) C(83) -178.4(3) no
C(74) C(73) C(85) C(80) -1.3(3) no
C(74) C(73) C(85) C(84) 176.5(3) no
C(74) C(73) C(86) C(87) -57.7(3) no
C(74) C(75) C(76) C(77) -0.9(4) no
C(74) C(79) C(78) C(77) 1.6(4) no
C(74) C(79) C(80) C(81) -177.9(3) no
C(74) C(79) C(80) C(85) -0.3(3) no
C(75) C(74) C(73) C(85) -174.3(3) no
C(75) C(74) C(73) C(86) -57.9(3) no
C(75) C(74) C(79) C(78) -2.9(4) no
C(75) C(74) C(79) C(80) 175.2(3) no
C(75) C(76) C(77) C(78) -0.4(5) no
C(76) C(75) C(74) C(79) 2.5(4) no
C(76) C(77) C(78) C(79) 0.0(5) no
C(77) C(78) C(79) C(80) -176.1(3) no
C(78) C(79) C(80) C(81) -0.0(6) no
C(78) C(79) C(80) C(85) 177.6(3) no
C(79) C(74) C(73) C(85) 1.1(3) no
C(79) C(74) C(73) C(86) 117.5(2) no
C(79) C(80) C(81) C(82) 176.9(3) no
C(79) C(80) C(85) C(84) -176.9(3) no
C(80) C(81) C(82) C(83) -0.2(6) no
C(80) C(85) C(73) C(86) -117.4(3) no
C(80) C(85) C(84) C(83) -0.8(4) no
C(81) C(80) C(85) C(84) 1.0(4) no
C(81) C(82) C(83) C(84) 0.4(6) no
C(82) C(81) C(80) C(85) -0.5(5) no
C(82) C(83) C(84) C(85) 0.1(5) no
C(84) C(85) C(73) C(86) 60.3(4) no
C(85) C(73) C(86) C(87) 53.1(3) no
