#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/46/4024638.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_4024638
loop_
_publ_author_name
'Hai-Yu Hu'
'Wei Xue'
'Zhi-Qiang Hu'
'Jun-Feng Xiang'
'Chuan-Feng Chen'
'Sheng-Gui He'
_publ_section_title
;
Probing the Dynamic Environment-Associated Conformational Conversion from
Secondary to Supersecondary Structures in Oligo(phenanthroline
dicarboxamide)s
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4949
_journal_page_last               4957
_journal_paper_doi               10.1021/jo900647d
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C90 H92 N12 O13'
_chemical_formula_sum            'C90 H92 N12 O13'
_chemical_formula_weight         1548.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.56(3)
_cell_angle_beta                 91.60(3)
_cell_angle_gamma                103.68(3)
_cell_formula_units_Z            2
_cell_length_a                   13.257(3)
_cell_length_b                   18.769(4)
_cell_length_c                   19.131(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.22
_cell_volume                     4047.9(15)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Rigaku Raxis Rapid IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_sigmaI/netI    0.1787
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22017
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.2136
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         13276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.2907
_refine_ls_R_factor_gt           0.1666
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1101P)²+11.0122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3297
_refine_ls_wR_factor_ref         0.3913
_reflns_number_gt                5872
_reflns_number_total             13276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900647d_si_003.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024638
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
N1 N 0.2188(6) 0.6897(5) -0.0638(5) 0.052(2) Uani 1 1 d . . .
H1A H 0.2432 0.6825 -0.0262 0.063 Uiso 1 1 calc R . .
N2 N 0.4022(6) 0.6434(5) -0.0550(5) 0.043(2) Uani 1 1 d . . .
N3 N 0.4715(6) 0.6282(5) 0.0766(5) 0.046(2) Uani 1 1 d . . .
N4 N 0.3538(6) 0.6483(5) 0.2013(4) 0.046(2) Uani 1 1 d . . .
H4A H 0.3317 0.6506 0.1599 0.056 Uiso 1 1 calc R . .
N5 N 0.2362(6) 0.7655(5) 0.2548(5) 0.044(2) Uani 1 1 d . . .
H5A H 0.2865 0.7668 0.2276 0.053 Uiso 1 1 calc R . .
N6 N 0.2786(6) 0.8520(4) 0.1736(4) 0.0376(18) Uani 1 1 d . . .
N7 N 0.4516(6) 0.8496(5) 0.0980(4) 0.0410(19) Uani 1 1 d . . .
N8 N 0.6185(6) 0.8263(5) 0.1557(4) 0.049(2) Uani 1 1 d . . .
H8A H 0.5627 0.8350 0.1759 0.059 Uiso 1 1 calc R . .
N9 N 0.5843(6) 0.8482(5) 0.3103(5) 0.047(2) Uani 1 1 d . . .
H9A H 0.5477 0.8111 0.3209 0.056 Uiso 1 1 calc R . .
N10 N 0.4502(6) 0.8669(5) 0.4103(4) 0.042(2) Uani 1 1 d . . .
N11 N 0.4240(6) 0.7639(5) 0.4769(5) 0.046(2) Uani 1 1 d . . .
N12 N 0.5363(7) 0.6506(6) 0.4336(5) 0.062(3) Uani 1 1 d . . .
H12A H 0.5208 0.6725 0.4054 0.075 Uiso 1 1 calc R . .
O1 O 0.2562(6) 0.6905(6) -0.1792(5) 0.082(3) Uani 1 1 d . . .
O2 O 0.5894(6) 0.6123(5) -0.2318(4) 0.071(2) Uani 1 1 d . . .
O3 O 0.7474(5) 0.5615(5) 0.0778(4) 0.058(2) Uani 1 1 d . . .
O4 O 0.4965(5) 0.6509(5) 0.2717(4) 0.061(2) Uani 1 1 d . . .
O5 O 0.1067(6) 0.8280(6) 0.3037(5) 0.081(3) Uani 1 1 d . . .
O6 O 0.0768(6) 0.9806(5) 0.1495(5) 0.081(3) Uani 1 1 d . . .
O7 O 0.4556(6) 0.9043(5) -0.0891(4) 0.074(2) Uani 1 1 d . . .
O8 O 0.6890(6) 0.8036(5) 0.0419(4) 0.064(2) Uani 1 1 d . . .
O9 O 0.5733(6) 0.9621(4) 0.3012(4) 0.063(2) Uani 1 1 d . . .
O10 O 0.2733(6) 1.0357(4) 0.4641(4) 0.060(2) Uani 1 1 d . . .
O11 O 0.1812(6) 0.7526(6) 0.6050(5) 0.089(3) Uani 1 1 d . . .
O12 O 0.4827(7) 0.6220(6) 0.5317(5) 0.089(3) Uani 1 1 d . . .
C1 C 0.1216(8) 0.7115(7) -0.0561(6) 0.055(3) Uani 1 1 d . . .
C2 C 0.0664(9) 0.7038(7) 0.0009(6) 0.065(3) Uani 1 1 d . . .
H2 H 0.0925 0.6843 0.0322 0.078 Uiso 1 1 calc R . .
C3 C -0.0276(9) 0.7247(9) 0.0124(8) 0.082(4) Uani 1 1 d . . .
H3 H -0.0640 0.7197 0.0515 0.098 Uiso 1 1 calc R . .
C4 C -0.0666(11) 0.7530(10) -0.0345(9) 0.094(5) Uani 1 1 d . . .
H4 H -0.1288 0.7684 -0.0269 0.113 Uiso 1 1 calc R . .
C5 C -0.0121(11) 0.7580(10) -0.0921(10) 0.099(5) Uani 1 1 d . . .
H5 H -0.0400 0.7744 -0.1256 0.119 Uiso 1 1 calc R . .
C6 C 0.0821(10) 0.7398(9) -0.1025(8) 0.083(4) Uani 1 1 d . . .
H6 H 0.1191 0.7465 -0.1407 0.100 Uiso 1 1 calc R . .
C7 C 0.2771(8) 0.6792(6) -0.1232(6) 0.053(3) Uani 1 1 d . . .
C8 C 0.3739(8) 0.6531(6) -0.1178(6) 0.046(2) Uani 1 1 d . . .
C9 C 0.4309(8) 0.6402(7) -0.1807(6) 0.056(3) Uani 1 1 d . . .
H9 H 0.4067 0.6447 -0.2242 0.067 Uiso 1 1 calc R . .
C10 C 0.5238(8) 0.6208(7) -0.1768(6) 0.053(3) Uani 1 1 d . . .
C11 C 0.5561(7) 0.6088(6) -0.1128(6) 0.044(2) Uani 1 1 d . . .
C12 C 0.6504(9) 0.5885(7) -0.1086(6) 0.058(3) Uani 1 1 d . . .
H12 H 0.6914 0.5820 -0.1486 0.070 Uiso 1 1 calc R . .
C13 C 0.6819(8) 0.5785(7) -0.0477(6) 0.055(3) Uani 1 1 d . . .
H13 H 0.7431 0.5626 -0.0468 0.066 Uiso 1 1 calc R . .
C14 C 0.6227(7) 0.5917(5) 0.0158(5) 0.038(2) Uani 1 1 d . . .
C15 C 0.6579(7) 0.5849(6) 0.0823(6) 0.043(2) Uani 1 1 d . . .
C16 C 0.6036(7) 0.6032(6) 0.1441(6) 0.045(3) Uani 1 1 d . . .
H16 H 0.6281 0.6024 0.1896 0.055 Uiso 1 1 calc R . .
C17 C 0.5102(8) 0.6234(6) 0.1385(6) 0.044(2) Uani 1 1 d . . .
C18 C 0.5269(7) 0.6113(6) 0.0147(6) 0.039(2) Uani 1 1 d . . .
C19 C 0.4919(8) 0.6211(6) -0.0531(5) 0.045(2) Uani 1 1 d . . .
C20 C 0.4517(8) 0.6420(6) 0.2097(5) 0.040(2) Uani 1 1 d . . .
C21 C 0.2845(7) 0.6514(6) 0.2582(5) 0.038(2) Uani 1 1 d . . .
C22 C 0.2748(9) 0.5955(7) 0.2875(6) 0.059(3) Uani 1 1 d . . .
H22 H 0.3153 0.5580 0.2710 0.071 Uiso 1 1 calc R . .
C23 C 0.2073(9) 0.5934(8) 0.3402(7) 0.065(3) Uani 1 1 d . . .
H23 H 0.2019 0.5550 0.3587 0.078 Uiso 1 1 calc R . .
C24 C 0.1491(8) 0.6481(7) 0.3645(6) 0.057(3) Uani 1 1 d . . .
H24 H 0.1028 0.6468 0.3997 0.068 Uiso 1 1 calc R . .
C25 C 0.1567(7) 0.7064(7) 0.3380(5) 0.049(3) Uani 1 1 d . . .
H25 H 0.1159 0.7436 0.3558 0.059 Uiso 1 1 calc R . .
C26 C 0.2247(7) 0.7092(6) 0.2853(5) 0.039(2) Uani 1 1 d . . .
C27 C 0.1782(8) 0.8167(7) 0.2632(6) 0.047(3) Uani 1 1 d . . .
C28 C 0.1988(7) 0.8629(6) 0.2148(5) 0.044(2) Uani 1 1 d . . .
C29 C 0.1292(8) 0.9061(6) 0.2117(6) 0.050(3) Uani 1 1 d . . .
H29 H 0.0766 0.9125 0.2434 0.060 Uiso 1 1 calc R . .
C30 C 0.1392(8) 0.9402(8) 0.1598(7) 0.061(3) Uani 1 1 d . . .
C31 C 0.2186(8) 0.9263(7) 0.1117(6) 0.053(3) Uani 1 1 d . . .
C32 C 0.2273(9) 0.9519(7) 0.0519(7) 0.066(3) Uani 1 1 d . . .
H32 H 0.1815 0.9800 0.0457 0.079 Uiso 1 1 calc R . .
C33 C 0.3013(9) 0.9357(8) 0.0044(7) 0.066(3) Uani 1 1 d . . .
H33 H 0.3023 0.9490 -0.0369 0.080 Uiso 1 1 calc R . .
C34 C 0.3784(8) 0.8986(6) 0.0158(6) 0.049(3) Uani 1 1 d . . .
C35 C 0.4598(9) 0.8854(6) -0.0293(6) 0.051(3) Uani 1 1 d . . .
C36 C 0.5363(8) 0.8570(6) -0.0094(6) 0.051(3) Uani 1 1 d . . .
H36 H 0.5913 0.8481 -0.0385 0.061 Uiso 1 1 calc R . .
C37 C 0.5302(8) 0.8416(6) 0.0559(6) 0.044(2) Uani 1 1 d . . .
C38 C 0.3756(7) 0.8766(5) 0.0773(5) 0.040(2) Uani 1 1 d . . .
C39 C 0.2891(7) 0.8861(6) 0.1233(6) 0.041(2) Uani 1 1 d . . .
C40 C 0.6207(8) 0.8209(6) 0.0831(6) 0.045(2) Uani 1 1 d . . .
C41 C 0.6947(7) 0.8198(6) 0.2023(6) 0.040(2) Uani 1 1 d . . .
C42 C 0.7859(8) 0.7991(6) 0.1760(6) 0.049(3) Uani 1 1 d . . .
H42 H 0.7970 0.7882 0.1246 0.059 Uiso 1 1 calc R . .
C43 C 0.8593(7) 0.7947(7) 0.2242(7) 0.057(3) Uani 1 1 d . . .
H43 H 0.9205 0.7820 0.2060 0.068 Uiso 1 1 calc R . .
C44 C 0.8429(9) 0.8088(7) 0.2998(7) 0.066(3) Uani 1 1 d . . .
H44 H 0.8919 0.8043 0.3322 0.080 Uiso 1 1 calc R . .
C45 C 0.7544(9) 0.8294(7) 0.3266(7) 0.064(3) Uani 1 1 d . . .
H45 H 0.7448 0.8413 0.3784 0.077 Uiso 1 1 calc R . .
C46 C 0.6791(7) 0.8331(6) 0.2787(6) 0.047(3) Uani 1 1 d . . .
C47 C 0.5467(7) 0.9121(6) 0.3249(6) 0.042(2) Uani 1 1 d . . .
C48 C 0.4624(7) 0.9186(6) 0.3795(5) 0.041(2) Uani 1 1 d . . .
C49 C 0.4083(8) 0.9770(6) 0.3944(5) 0.046(3) Uani 1 1 d . . .
H49 H 0.4219 1.0120 0.3717 0.055 Uiso 1 1 calc R . .
C50 C 0.3332(8) 0.9824(6) 0.4438(6) 0.045(2) Uani 1 1 d . . .
C51 C 0.3142(7) 0.9255(6) 0.4754(5) 0.043(2) Uani 1 1 d . . .
C52 C 0.2341(8) 0.9242(7) 0.5239(6) 0.056(3) Uani 1 1 d . . .
H52 H 0.1925 0.9606 0.5352 0.068 Uiso 1 1 calc R . .
C53 C 0.2192(8) 0.8699(7) 0.5532(6) 0.056(3) Uani 1 1 d . . .
H53 H 0.1672 0.8697 0.5848 0.067 Uiso 1 1 calc R . .
C54 C 0.2795(8) 0.8143(7) 0.5375(6) 0.050(3) Uani 1 1 d . . .
C55 C 0.2648(9) 0.7531(8) 0.5645(7) 0.066(3) Uani 1 1 d . . .
C56 C 0.3290(8) 0.7031(7) 0.5508(6) 0.055(3) Uani 1 1 d . . .
H56 H 0.3210 0.6649 0.5697 0.066 Uiso 1 1 calc R . .
C57 C 0.4073(8) 0.7127(7) 0.5068(6) 0.052(3) Uani 1 1 d . . .
C58 C 0.3605(8) 0.8142(7) 0.4922(5) 0.047(3) Uani 1 1 d . . .
C59 C 0.3763(8) 0.8715(6) 0.4593(5) 0.044(2) Uani 1 1 d . . .
C60 C 0.4786(9) 0.6568(7) 0.4916(7) 0.059(3) Uani 1 1 d . . .
C61 C 0.6189(9) 0.6131(8) 0.4128(7) 0.062(3) Uani 1 1 d . . .
C62 C 0.6365(10) 0.5562(8) 0.4356(7) 0.076(4) Uani 1 1 d . . .
H62 H 0.5917 0.5396 0.4653 0.091 Uiso 1 1 calc R . .
C63 C 0.7202(13) 0.5252(10) 0.4140(11) 0.110(5) Uani 1 1 d . . .
H63 H 0.7305 0.4854 0.4274 0.131 Uiso 1 1 calc R . .
C64 C 0.7888(16) 0.5504(12) 0.3735(10) 0.123(7) Uani 1 1 d . . .
H64 H 0.8459 0.5287 0.3601 0.147 Uiso 1 1 calc R . .
C65 C 0.7742(13) 0.6082(10) 0.3521(8) 0.101(5) Uani 1 1 d . . .
H65 H 0.8215 0.6262 0.3247 0.122 Uiso 1 1 calc R . .
C66 C 0.6900(10) 0.6386(9) 0.3713(7) 0.077(4) Uani 1 1 d . . .
H66 H 0.6797 0.6773 0.3565 0.092 Uiso 1 1 calc R . .
C67 C 0.5713(9) 0.6389(8) -0.2902(7) 0.069(3) Uani 1 1 d . . .
H67A H 0.5515 0.6908 -0.2653 0.082 Uiso 1 1 calc R . .
H67B H 0.5153 0.5966 -0.3331 0.082 Uiso 1 1 calc R . .
C68 C 0.6723(10) 0.6514(10) -0.3217(9) 0.086(4) Uani 1 1 d . . .
H68 H 0.6601 0.6675 -0.3624 0.103 Uiso 1 1 calc R . .
C69 C 0.7010(13) 0.5682(10) -0.3636(9) 0.112(6) Uani 1 1 d . . .
H69A H 0.7513 0.5716 -0.3978 0.168 Uiso 1 1 calc R . .
H69B H 0.6388 0.5235 -0.3948 0.168 Uiso 1 1 calc R . .
H69C H 0.7307 0.5576 -0.3242 0.168 Uiso 1 1 calc R . .
C70 C 0.7603(13) 0.7196(12) -0.2600(11) 0.146(7) Uani 1 1 d . . .
H70A H 0.7357 0.7673 -0.2283 0.219 Uiso 1 1 calc R . .
H70B H 0.8161 0.7351 -0.2856 0.219 Uiso 1 1 calc R . .
H70C H 0.7859 0.7004 -0.2263 0.219 Uiso 1 1 calc R . .
C71 C 0.7940(7) 0.5579(7) 0.1447(6) 0.052(3) Uani 1 1 d . . .
H71A H 0.7436 0.5206 0.1574 0.062 Uiso 1 1 calc R . .
H71B H 0.8148 0.6132 0.1912 0.062 Uiso 1 1 calc R . .
C72 C 0.8897(8) 0.5257(7) 0.1219(7) 0.061(3) Uani 1 1 d . . .
H72 H 0.8679 0.4715 0.0729 0.073 Uiso 1 1 calc R . .
C73 C 0.9349(9) 0.5136(8) 0.1892(7) 0.082(4) Uani 1 1 d . . .
H73A H 0.9678 0.5673 0.2345 0.123 Uiso 1 1 calc R . .
H73B H 0.9859 0.4830 0.1709 0.123 Uiso 1 1 calc R . .
H73C H 0.8791 0.4830 0.2041 0.123 Uiso 1 1 calc R . .
C74 C 0.9719(10) 0.5861(9) 0.1071(10) 0.104(5) Uani 1 1 d . . .
H74A H 0.9439 0.5905 0.0630 0.156 Uiso 1 1 calc R . .
H74B H 1.0328 0.5660 0.0951 0.156 Uiso 1 1 calc R . .
H74C H 0.9912 0.6401 0.1540 0.156 Uiso 1 1 calc R . .
C75 C -0.0130(11) 0.9875(10) 0.1898(8) 0.092(5) Uani 1 1 d . . .
H75A H 0.0097 1.0154 0.2471 0.111 Uiso 1 1 calc R . .
H75B H -0.0590 0.9321 0.1736 0.111 Uiso 1 1 calc R . .
C76 C -0.0690(16) 1.0345(16) 0.1704(13) 0.160(9) Uani 1 1 d . . .
H76 H -0.0186 1.0903 0.1951 0.192 Uiso 1 1 calc R . .
C77 C -0.1553(19) 1.0491(18) 0.2198(16) 0.231(14) Uani 1 1 d . . .
H77A H -0.1882 1.0856 0.2117 0.347 Uiso 1 1 calc R . .
H77B H -0.1264 1.0744 0.2753 0.347 Uiso 1 1 calc R . .
H77C H -0.2066 0.9966 0.2043 0.347 Uiso 1 1 calc R . .
C78 C -0.089(2) 1.020(3) 0.1033(19) 0.33(3) Uani 1 1 d . . .
H78A H -0.0682 0.9778 0.0621 0.400 Uiso 1 1 calc R . .
H78B H -0.1254 1.0513 0.0920 0.400 Uiso 1 1 calc R . .
C79 C 0.5188(9) 0.8737(8) -0.1506(6) 0.064(3) Uani 1 1 d . . .
H79A H 0.5062 0.8137 -0.1723 0.077 Uiso 1 1 calc R . .
H79B H 0.5928 0.9006 -0.1286 0.077 Uiso 1 1 calc R . .
C80 C 0.4896(12) 0.8928(11) -0.2149(8) 0.101(5) Uani 1 1 d . . .
H80 H 0.5157 0.9541 -0.1881 0.121 Uiso 1 1 calc R . .
C81 C 0.3900(16) 0.8796(17) -0.2383(10) 0.194(12) Uani 1 1 d . . .
H81A H 0.3514 0.8245 -0.2489 0.291 Uiso 1 1 calc R . .
H81B H 0.3824 0.8841 -0.2860 0.291 Uiso 1 1 calc R . .
H81C H 0.3632 0.9205 -0.1971 0.291 Uiso 1 1 calc R . .
C82 C 0.5596(13) 0.8668(11) -0.2790(8) 0.121(6) Uani 1 1 d . . .
H82A H 0.5429 0.8068 -0.3080 0.182 Uiso 1 1 calc R . .
H82B H 0.6321 0.8897 -0.2543 0.182 Uiso 1 1 calc R . .
H82C H 0.5480 0.8874 -0.3152 0.182 Uiso 1 1 calc R . .
C83 C 0.2806(9) 1.0858(7) 0.4256(7) 0.062(3) Uani 1 1 d . . .
H83A H 0.2647 1.0503 0.3681 0.075 Uiso 1 1 calc R . .
H83B H 0.3514 1.1228 0.4390 0.075 Uiso 1 1 calc R . .
C84 C 0.2024(12) 1.1371(8) 0.4540(7) 0.079(4) Uani 1 1 d . . .
H84 H 0.2251 1.1763 0.5111 0.095 Uiso 1 1 calc R . .
C85 C 0.0922(11) 1.0846(10) 0.4433(9) 0.110(6) Uani 1 1 d . . .
H85A H 0.0699 1.0428 0.3883 0.165 Uiso 1 1 calc R . .
H85B H 0.0458 1.1197 0.4592 0.165 Uiso 1 1 calc R . .
H85C H 0.0906 1.0579 0.4758 0.165 Uiso 1 1 calc R . .
C86 C 0.2076(13) 1.1888(10) 0.4104(9) 0.112(5) Uani 1 1 d . . .
H86A H 0.2783 1.2231 0.4203 0.167 Uiso 1 1 calc R . .
H86B H 0.1613 1.2238 0.4296 0.167 Uiso 1 1 calc R . .
H86C H 0.1864 1.1517 0.3540 0.167 Uiso 1 1 calc R . .
C87 C 0.1520(10) 0.6861(12) 0.6261(12) 0.134(8) Uani 1 1 d . . .
H87 H 0.2007 0.6616 0.6350 0.161 Uiso 1 1 calc R . .
C88 C 0.0527(12) 0.6630(13) 0.6318(13) 0.146(8) Uani 1 1 d . . .
H88 H 0.0461 0.7136 0.6781 0.175 Uiso 1 1 calc R . .
C89 C 0.0205(11) 0.5995(9) 0.6595(10) 0.111(6) Uani 1 1 d . . .
H89A H 0.0111 0.5444 0.6154 0.166 Uiso 1 1 calc R . .
H89B H -0.0444 0.6031 0.6800 0.166 Uiso 1 1 calc R . .
H89C H 0.0741 0.6102 0.7007 0.166 Uiso 1 1 calc R . .
C90 C -0.0258(12) 0.6537(12) 0.5691(12) 0.142(7) Uani 1 1 d . . .
H90A H 0.0048 0.6899 0.5480 0.214 Uiso 1 1 calc R . .
H90B H -0.0862 0.6686 0.5919 0.214 Uiso 1 1 calc R . .
H90C H -0.0467 0.5967 0.5270 0.214 Uiso 1 1 calc R . .
O13 O 0.2810(6) 0.6792(5) 0.0774(4) 0.072(2) Uani 1 1 d . . .
H13A H 0.3325 0.6641 0.0550 0.108 Uiso 1 1 d R . .
H13B H 0.3062 0.7317 0.0954 0.108 Uiso 1 1 d 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'
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
C7 N1 C1 127.9(9) . . ?
C7 N1 H1A 116.0 . . ?
C1 N1 H1A 116.0 . . ?
C8 N2 C19 117.5(8) . . ?
C17 N3 C18 117.2(8) . . ?
C20 N4 C21 123.0(8) . . ?
C20 N4 H4A 118.5 . . ?
C21 N4 H4A 118.5 . . ?
C27 N5 C26 127.3(8) . . ?
C27 N5 H5A 116.3 . . ?
C26 N5 H5A 116.4 . . ?
C28 N6 C39 115.7(8) . . ?
C37 N7 C38 117.0(8) . . ?
C40 N8 C41 128.6(8) . . ?
C40 N8 H8A 115.7 . . ?
C41 N8 H8A 115.7 . . ?
C47 N9 C46 128.0(8) . . ?
C47 N9 H9A 116.0 . . ?
C46 N9 H9A 116.0 . . ?
C48 N10 C59 117.0(8) . . ?
C57 N11 C58 116.8(9) . . ?
C60 N12 C61 128.6(9) . . ?
C60 N12 H12A 115.7 . . ?
C61 N12 H12A 115.7 . . ?
C10 O2 C67 118.9(8) . . ?
C15 O3 C71 119.2(8) . . ?
C30 O6 C75 119.3(9) . . ?
C35 O7 C79 118.6(8) . . ?
C50 O10 C83 117.4(8) . . ?
C55 O11 C87 116.7(10) . . ?
C2 C1 C6 119.1(11) . . ?
C2 C1 N1 117.9(9) . . ?
C6 C1 N1 123.0(10) . . ?
C1 C2 C3 121.0(11) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.5(12) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 118.6(12) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.3(13) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.4(12) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O1 C7 N1 124.5(11) . . ?
O1 C7 C8 118.8(10) . . ?
N1 C7 C8 116.7(9) . . ?
N2 C8 C9 123.7(9) . . ?
N2 C8 C7 120.6(9) . . ?
C9 C8 C7 115.7(9) . . ?
C10 C9 C8 118.3(9) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
O2 C10 C9 123.6(9) . . ?
O2 C10 C11 116.3(10) . . ?
C9 C10 C11 120.1(9) . . ?
C12 C11 C19 122.3(9) . . ?
C12 C11 C10 120.4(9) . . ?
C19 C11 C10 117.2(9) . . ?
C13 C12 C11 120.5(9) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.6(10) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C18 C14 C15 117.6(8) . . ?
C18 C14 C13 121.5(9) . . ?
C15 C14 C13 121.0(9) . . ?
C16 C15 O3 125.8(9) . . ?
C16 C15 C14 119.5(9) . . ?
O3 C15 C14 114.7(8) . . ?
C15 C16 C17 118.9(9) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N3 C17 C16 124.2(9) . . ?
N3 C17 C20 119.5(9) . . ?
C16 C17 C20 116.3(8) . . ?
N3 C18 C14 122.4(8) . . ?
N3 C18 C19 119.7(8) . . ?
C14 C18 C19 117.6(8) . . ?
N2 C19 C11 123.0(9) . . ?
N2 C19 C18 119.6(8) . . ?
C11 C19 C18 117.4(9) . . ?
O4 C20 N4 123.5(9) . . ?
O4 C20 C17 118.6(9) . . ?
N4 C20 C17 117.8(8) . . ?
C22 C21 C26 118.2(9) . . ?
C22 C21 N4 119.4(9) . . ?
C26 C21 N4 122.3(8) . . ?
C23 C22 C21 122.2(11) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C22 118.8(10) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 121.5(10) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.2(10) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 119.0(9) . . ?
C25 C26 N5 123.8(9) . . ?
C21 C26 N5 117.2(8) . . ?
O5 C27 N5 126.4(9) . . ?
O5 C27 C28 117.2(9) . . ?
N5 C27 C28 116.3(9) . . ?
N6 C28 C29 125.5(9) . . ?
N6 C28 C27 116.2(8) . . ?
C29 C28 C27 118.1(9) . . ?
C28 C29 C30 118.9(9) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
O6 C30 C29 125.0(10) . . ?
O6 C30 C31 117.1(10) . . ?
C29 C30 C31 117.8(9) . . ?
C39 C31 C30 118.6(9) . . ?
C39 C31 C32 120.3(10) . . ?
C30 C31 C32 121.1(10) . . ?
C33 C32 C31 120.5(10) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 121.6(10) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C38 117.6(9) . . ?
C35 C34 C33 123.0(9) . . ?
C38 C34 C33 119.3(9) . . ?
O7 C35 C36 125.9(9) . . ?
O7 C35 C34 114.8(10) . . ?
C36 C35 C34 119.3(9) . . ?
C35 C36 C37 118.8(9) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
N7 C37 C36 123.7(9) . . ?
N7 C37 C40 118.0(8) . . ?
C36 C37 C40 118.2(9) . . ?
N7 C38 C34 123.3(9) . . ?
N7 C38 C39 117.6(8) . . ?
C34 C38 C39 119.1(9) . . ?
N6 C39 C31 123.3(9) . . ?
N6 C39 C38 118.0(8) . . ?
C31 C39 C38 118.6(9) . . ?
O8 C40 N8 126.1(9) . . ?
O8 C40 C37 120.6(8) . . ?
N8 C40 C37 113.3(9) . . ?
C42 C41 N8 123.2(8) . . ?
C42 C41 C46 117.7(9) . . ?
N8 C41 C46 119.1(8) . . ?
C43 C42 C41 121.2(9) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.1(9) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.4(10) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 121.4(10) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 120.1(9) . . ?
C45 C46 N9 116.9(9) . . ?
C41 C46 N9 122.9(8) . . ?
O9 C47 N9 126.8(9) . . ?
O9 C47 C48 121.4(9) . . ?
N9 C47 C48 111.8(8) . . ?
N10 C48 C49 125.3(9) . . ?
N10 C48 C47 115.6(9) . . ?
C49 C48 C47 119.1(8) . . ?
C48 C49 C50 118.4(9) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
O10 C50 C49 125.9(9) . . ?
O10 C50 C51 116.0(8) . . ?
C49 C50 C51 118.1(9) . . ?
C59 C51 C50 118.7(8) . . ?
C59 C51 C52 119.7(9) . . ?
C50 C51 C52 121.6(9) . . ?
C53 C52 C51 119.8(10) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 121.9(9) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C58 120.8(9) . . ?
C53 C54 C55 124.4(10) . . ?
C58 C54 C55 114.8(10) . . ?
C56 C55 O11 125.3(10) . . ?
C56 C55 C54 122.0(10) . . ?
O11 C55 C54 112.7(11) . . ?
C55 C56 C57 115.7(9) . . ?
C55 C56 H56 122.1 . . ?
C57 C56 H56 122.1 . . ?
N11 C57 C56 126.7(10) . . ?
N11 C57 C60 117.8(10) . . ?
C56 C57 C60 115.5(9) . . ?
N11 C58 C54 123.9(9) . . ?
N11 C58 C59 118.3(9) . . ?
C54 C58 C59 117.8(9) . . ?
N10 C59 C51 122.3(8) . . ?
N10 C59 C58 117.7(9) . . ?
C51 C59 C58 120.0(8) . . ?
O12 C60 N12 124.2(11) . . ?
O12 C60 C57 120.5(11) . . ?
N12 C60 C57 115.3(9) . . ?
C66 C61 C62 118.6(11) . . ?
C66 C61 N12 117.7(10) . . ?
C62 C61 N12 123.6(11) . . ?
C63 C62 C61 118.9(13) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C64 C63 C62 121.9(15) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 120.0(15) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 119.3(15) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C61 121.3(12) . . ?
C65 C66 H66 119.3 . . ?
C61 C66 H66 119.3 . . ?
O2 C67 C68 106.6(9) . . ?
O2 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
O2 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
C70 C68 C67 113.5(13) . . ?
C70 C68 C69 111.7(14) . . ?
C67 C68 C69 110.0(11) . . ?
C70 C68 H68 107.1 . . ?
C67 C68 H68 107.1 . . ?
C69 C68 H68 107.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O3 C71 C72 108.1(8) . . ?
O3 C71 H71A 110.1 . . ?
C72 C71 H71A 110.1 . . ?
O3 C71 H71B 110.1 . . ?
C72 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C74 C72 C71 110.6(10) . . ?
C74 C72 C73 110.4(10) . . ?
C71 C72 C73 109.1(9) . . ?
C74 C72 H72 108.9 . . ?
C71 C72 H72 108.9 . . ?
C73 C72 H72 108.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O6 C75 C76 109.7(11) . . ?
O6 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
O6 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C78 C76 C75 121(2) . . ?
C78 C76 C77 116(2) . . ?
C75 C76 C77 108.9(15) . . ?
C78 C76 H76 102.3 . . ?
C75 C76 H76 102.3 . . ?
C77 C76 H76 102.3 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 120.0 . . ?
C76 C78 H78B 120.0 . . ?
H78A C78 H78B 120.0 . . ?
O7 C79 C80 108.3(10) . . ?
O7 C79 H79A 110.0 . . ?
C80 C79 H79A 110.0 . . ?
O7 C79 H79B 110.0 . . ?
C80 C79 H79B 110.0 . . ?
H79A C79 H79B 108.4 . . ?
C81 C80 C79 118.8(13) . . ?
C81 C80 C82 117.7(14) . . ?
C79 C80 C82 110.4(12) . . ?
C81 C80 H80 102.2 . . ?
C79 C80 H80 102.2 . . ?
C82 C80 H80 102.2 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O10 C83 C84 108.3(9) . . ?
O10 C83 H83A 110.0 . . ?
C84 C83 H83A 110.0 . . ?
O10 C83 H83B 110.0 . . ?
C84 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?
C85 C84 C83 113.2(11) . . ?
C85 C84 C86 111.8(12) . . ?
C83 C84 C86 108.3(10) . . ?
C85 C84 H84 107.8 . . ?
C83 C84 H84 107.8 . . ?
C86 C84 H84 107.8 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 O11 115.7(13) . . ?
C88 C87 H87 122.2 . . ?
O11 C87 H87 122.2 . . ?
C87 C88 C90 117.0(15) . . ?
C87 C88 C89 117.6(15) . . ?
C90 C88 C89 114.2(14) . . ?
C87 C88 H88 101.3 . . ?
C90 C88 H88 101.3 . . ?
C89 C88 H88 101.3 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H13A O13 H13B 97.7 . . ?
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
N1 C7 1.357(12) . ?
N1 C1 1.433(12) . ?
N1 H1A 0.8600 . ?
N2 C8 1.352(11) . ?
N2 C19 1.355(12) . ?
N3 C17 1.327(11) . ?
N3 C18 1.361(11) . ?
N4 C20 1.342(11) . ?
N4 C21 1.434(11) . ?
N4 H4A 0.8600 . ?
N5 C27 1.324(12) . ?
N5 C26 1.407(11) . ?
N5 H5A 0.8600 . ?
N6 C28 1.335(11) . ?
N6 C39 1.375(11) . ?
N7 C37 1.328(11) . ?
N7 C38 1.354(11) . ?
N8 C40 1.346(11) . ?
N8 C41 1.393(11) . ?
N8 H8A 0.8600 . ?
N9 C47 1.320(11) . ?
N9 C46 1.442(12) . ?
N9 H9A 0.8600 . ?
N10 C48 1.332(11) . ?
N10 C59 1.365(11) . ?
N11 C57 1.309(11) . ?
N11 C58 1.349(12) . ?
N12 C60 1.341(13) . ?
N12 C61 1.409(13) . ?
N12 H12A 0.8600 . ?
O1 C7 1.221(11) . ?
O2 C10 1.360(11) . ?
O2 C67 1.455(11) . ?
O3 C15 1.351(11) . ?
O3 C71 1.442(11) . ?
O4 C20 1.234(10) . ?
O5 C27 1.235(11) . ?
O6 C30 1.313(12) . ?
O6 C75 1.436(13) . ?
O7 C35 1.350(11) . ?
O7 C79 1.439(12) . ?
O8 C40 1.220(11) . ?
O9 C47 1.206(11) . ?
O10 C50 1.348(11) . ?
O10 C83 1.428(11) . ?
O11 C55 1.370(13) . ?
O11 C87 1.456(13) . ?
O12 C60 1.224(11) . ?
C1 C2 1.372(14) . ?
C1 C6 1.375(15) . ?
C2 C3 1.386(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.496(14) . ?
C8 C9 1.394(13) . ?
C9 C10 1.374(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.416(13) . ?
C11 C12 1.399(13) . ?
C11 C19 1.409(12) . ?
C12 C13 1.335(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.421(12) . ?
C13 H13 0.9300 . ?
C14 C18 1.405(12) . ?
C14 C15 1.414(13) . ?
C15 C16 1.350(12) . ?
C16 C17 1.393(13) . ?
C16 H16 0.9300 . ?
C17 C20 1.525(12) . ?
C18 C19 1.471(12) . ?
C21 C22 1.385(13) . ?
C21 C26 1.409(13) . ?
C22 C23 1.373(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.349(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(12) . ?
C25 H25 0.9300 . ?
C27 C28 1.527(13) . ?
C28 C29 1.381(12) . ?
C29 C30 1.403(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.408(14) . ?
C31 C39 1.404(13) . ?
C31 C32 1.430(13) . ?
C32 C33 1.349(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.429(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(14) . ?
C34 C38 1.414(12) . ?
C35 C36 1.371(14) . ?
C36 C37 1.407(12) . ?
C36 H36 0.9300 . ?
C37 C40 1.494(13) . ?
C38 C39 1.459(12) . ?
C41 C42 1.393(12) . ?
C41 C46 1.395(12) . ?
C42 C43 1.366(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.362(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(13) . ?
C45 H45 0.9300 . ?
C47 C48 1.538(13) . ?
C48 C49 1.375(13) . ?
C49 C50 1.380(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.431(12) . ?
C51 C59 1.386(13) . ?
C51 C52 1.433(13) . ?
C52 C53 1.354(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.391(14) . ?
C53 H53 0.9300 . ?
C54 C58 1.398(13) . ?
C54 C55 1.439(14) . ?
C55 C56 1.355(15) . ?
C56 C57 1.385(14) . ?
C56 H56 0.9300 . ?
C57 C60 1.510(15) . ?
C58 C59 1.458(13) . ?
C61 C66 1.388(15) . ?
C61 C62 1.389(15) . ?
C62 C63 1.360(17) . ?
C62 H62 0.9300 . ?
C63 C64 1.35(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.372(19) . ?
C64 H64 0.9300 . ?
C65 C66 1.354(17) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.496(15) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C70 1.49(2) . ?
C68 C69 1.537(18) . ?
C68 H68 0.9800 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.521(14) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C74 1.510(15) . ?
C72 C73 1.536(14) . ?
C72 H72 0.9800 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.436(18) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C78 1.19(3) . ?
C76 C77 1.50(2) . ?
C76 H76 0.9800 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9300 . ?
C78 H78B 0.9300 . ?
C79 C80 1.497(15) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.309(19) . ?
C80 C82 1.526(18) . ?
C80 H80 0.9800 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.523(15) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.504(18) . ?
C84 C86 1.537(16) . ?
C84 H84 0.9800 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.309(17) . ?
C87 H87 0.9300 . ?
C88 C90 1.48(2) . ?
C88 C89 1.496(16) . ?
C88 H88 0.9800 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
O13 H13A 0.8525 . ?
O13 H13B 0.8514 . ?
loop_
_cod_related_entry_id
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1 ChemSpider 30658983
