#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/35/4023569.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_4023569
loop_
_publ_author_name
'Roymon Joseph'
'Balaji Ramanujam'
'Amitabha Acharya'
'Anupam Khutia'
'Chebrolu P. Rao'
_publ_section_title
;
 Experimental and Computational Studies of Selective Recognition of
 Hg²⁺ by Amide Linked Lower Rim 1,3-Dibenzimidazole Derivative of
 Calix[4]arene: Species Characterization in Solution and that in the
 Isolated Complex, Including the Delineation of the Nanostructures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5745
_journal_page_last               5758
_journal_paper_doi               10.1021/jo800073g
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C136 H164 N4 O21'
_chemical_formula_weight         2190.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.133(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4663(4)
_cell_length_b                   26.1325(7)
_cell_length_c                   17.0631(5)
_cell_measurement_reflns_used    13855
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.6156
_cell_measurement_theta_min      2.9317
_cell_volume                     6413.6(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.1357
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66808
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.3(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         22341
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+4.9051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                13689
_reflns_number_total             22341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800073g-File006.cif
_cod_data_source_block           L4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4023569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1 O -0.0630(2) 0.53989(14) 0.76980(19) 0.0286(9) Uani 1 1 d . . .
H1 H -0.0130 0.5247 0.7642 0.043 Uiso 1 1 calc R . .
O2 O 0.1018(2) 0.50506(13) 0.7069(2) 0.0266(9) Uani 1 1 d . . .
O3 O -0.0165(2) 0.55188(13) 0.5856(2) 0.0275(9) Uani 1 1 d . . .
H3 H -0.0745 0.5514 0.5859 0.041 Uiso 1 1 calc R . .
O4 O -0.1960(2) 0.55636(13) 0.6412(2) 0.0257(8) Uani 1 1 d . . .
O5 O 0.1348(3) 0.37784(15) 0.6486(2) 0.0445(11) Uani 1 1 d . . .
O6 O -0.1436(3) 0.46107(15) 0.5436(2) 0.0380(10) Uani 1 1 d . . .
O7 O -0.1652(3) 0.38084(16) 0.4977(2) 0.0425(10) Uani 1 1 d . . .
O8 O -0.3440(3) 0.44785(14) 0.6330(2) 0.0365(10) Uani 1 1 d . . .
O9 O -0.0341(3) 0.42946(15) 0.7637(2) 0.0418(11) Uani 1 1 d . . .
O10 O -0.0868(3) 0.34885(15) 0.7710(3) 0.0456(11) Uani 1 1 d . . .
O11 O 0.5042(2) 0.62425(14) 0.1280(2) 0.0330(9) Uani 1 1 d . . .
H11 H 0.5583 0.6242 0.1513 0.050 Uiso 1 1 calc R . .
O12 O 0.3462(2) 0.64785(13) 0.20586(19) 0.0260(8) Uani 1 1 d . . .
O13 O 0.4828(2) 0.60515(14) 0.3190(2) 0.0320(9) Uani 1 1 d . . .
H13 H 0.4360 0.6219 0.3002 0.048 Uiso 1 1 calc R . .
O14 O 0.6527(2) 0.60863(13) 0.24775(19) 0.0251(8) Uani 1 1 d . . .
O15 O 0.3008(3) 0.77972(16) 0.1724(3) 0.0547(12) Uani 1 1 d . . .
O16 O 0.6170(3) 0.7242(2) 0.1807(3) 0.0630(14) Uani 1 1 d . . .
O17 O 0.6327(4) 0.8097(2) 0.1765(3) 0.0812(18) Uani 1 1 d . . .
O18 O 0.7833(3) 0.71013(14) 0.3411(2) 0.0336(9) Uani 1 1 d . . .
O19 O 0.4519(3) 0.71993(15) 0.3323(2) 0.0398(10) Uani 1 1 d . . .
O20 O 0.5000(3) 0.79696(15) 0.3761(3) 0.0498(12) Uani 1 1 d . . .
N1 N -0.2083(3) 0.46402(17) 0.7085(3) 0.0303(11) Uani 1 1 d . . .
H1A H -0.1673 0.4871 0.7270 0.036 Uiso 1 1 calc R . .
N2 N 0.0408(3) 0.43994(16) 0.5930(2) 0.0266(10) Uani 1 1 d . . .
H2 H 0.0291 0.4730 0.5895 0.032 Uiso 1 1 calc R . .
N3 N 0.6334(3) 0.68462(17) 0.3495(2) 0.0276(11) Uani 1 1 d . . .
H3A H 0.5923 0.6598 0.3423 0.033 Uiso 1 1 calc R . .
N4 N 0.4269(3) 0.73240(18) 0.1532(3) 0.0359(12) Uani 1 1 d . . .
H4 H 0.4495 0.7016 0.1464 0.043 Uiso 1 1 calc R . .
C1 C -0.0553(4) 0.5645(2) 0.8406(3) 0.0231(12) Uani 1 1 d . . .
C2 C -0.1326(4) 0.5915(2) 0.8594(3) 0.0277(13) Uani 1 1 d . . .
C3 C -0.1283(4) 0.6176(2) 0.9302(3) 0.0292(13) Uani 1 1 d . . .
H3 H -0.1815 0.6359 0.9428 0.035 Uiso 1 1 calc R . .
C4 C -0.0473(4) 0.6180(2) 0.9843(3) 0.0293(13) Uani 1 1 d . . .
C5 C -0.0402(4) 0.6460(3) 1.0631(3) 0.0421(16) Uani 1 1 d . . .
C6 C -0.1254(5) 0.6793(3) 1.0707(4) 0.057(2) Uani 1 1 d . . .
H6A H -0.1157 0.6994 1.1194 0.086 Uiso 1 1 calc R . .
H6B H -0.1802 0.6575 1.0720 0.086 Uiso 1 1 calc R . .
H6C H -0.1349 0.7025 1.0254 0.086 Uiso 1 1 calc R . .
C7 C 0.0448(5) 0.6805(3) 1.0695(4) 0.072(3) Uani 1 1 d . . .
H7A H 0.0381 0.7059 1.0270 0.109 Uiso 1 1 calc R . .
H7B H 0.1006 0.6599 1.0651 0.109 Uiso 1 1 calc R . .
H7C H 0.0506 0.6981 1.1205 0.109 Uiso 1 1 calc R . .
C8 C -0.0293(7) 0.6074(3) 1.1303(4) 0.090(3) Uani 1 1 d . . .
H8A H -0.0308 0.6254 1.1806 0.136 Uiso 1 1 calc R . .
H8B H 0.0302 0.5895 1.1301 0.136 Uiso 1 1 calc R . .
H8C H -0.0803 0.5826 1.1235 0.136 Uiso 1 1 calc R . .
C9 C 0.0277(4) 0.5898(2) 0.9638(3) 0.0322(14) Uani 1 1 d . . .
H9 H 0.0827 0.5887 0.9995 0.039 Uiso 1 1 calc R . .
C10 C 0.0259(4) 0.5630(2) 0.8929(3) 0.0287(13) Uani 1 1 d . . .
C11 C 0.1114(4) 0.5367(2) 0.8681(3) 0.0271(13) Uani 1 1 d . . .
H11A H 0.0948 0.5020 0.8480 0.032 Uiso 1 1 calc R . .
H11B H 0.1587 0.5331 0.9143 0.032 Uiso 1 1 calc R . .
C12 C 0.1489(3) 0.55107(19) 0.7278(3) 0.0225(12) Uani 1 1 d . . .
C13 C 0.1517(3) 0.5678(2) 0.8040(3) 0.0265(13) Uani 1 1 d . . .
C14 C 0.1874(4) 0.6156(2) 0.8223(3) 0.0368(15) Uani 1 1 d . . .
H14 H 0.1903 0.6272 0.8753 0.044 Uiso 1 1 calc R . .
C15 C 0.2196(5) 0.6476(2) 0.7659(4) 0.0468(18) Uani 1 1 d . . .
C16 C 0.2529(6) 0.7012(3) 0.7851(4) 0.066(2) Uani 1 1 d . . .
C17 C 0.2336(11) 0.7193(4) 0.8675(6) 0.163(6) Uani 1 1 d . . .
H17A H 0.2675 0.6975 0.9076 0.244 Uiso 1 1 calc R . .
H17B H 0.1668 0.7171 0.8722 0.244 Uiso 1 1 calc R . .
H17C H 0.2542 0.7548 0.8752 0.244 Uiso 1 1 calc R . .
C18 C 0.3546(8) 0.7028(4) 0.7825(8) 0.141(5) Uani 1 1 d . . .
H18A H 0.3830 0.6725 0.8092 0.211 Uiso 1 1 calc R . .
H18B H 0.3800 0.7337 0.8091 0.211 Uiso 1 1 calc R . .
H18C H 0.3683 0.7030 0.7275 0.211 Uiso 1 1 calc R . .
C19 C 0.2034(9) 0.7399(3) 0.7270(6) 0.137(5) Uani 1 1 d . . .
H19A H 0.2177 0.7747 0.7457 0.206 Uiso 1 1 calc R . .
H19B H 0.1361 0.7343 0.7233 0.206 Uiso 1 1 calc R . .
H19C H 0.2249 0.7353 0.6749 0.206 Uiso 1 1 calc R . .
C20 C 0.2172(4) 0.6277(2) 0.6904(3) 0.0347(15) Uani 1 1 d . . .
H20 H 0.2419 0.6480 0.6513 0.042 Uiso 1 1 calc R . .
C21 C 0.1814(3) 0.5806(2) 0.6685(3) 0.0266(13) Uani 1 1 d . . .
C22 C 0.1725(3) 0.5650(2) 0.5821(3) 0.0268(13) Uani 1 1 d . . .
H22A H 0.2336 0.5685 0.5614 0.032 Uiso 1 1 calc R . .
H22B H 0.1533 0.5287 0.5771 0.032 Uiso 1 1 calc R . .
C23 C 0.0080(4) 0.59174(19) 0.5398(3) 0.0224(12) Uani 1 1 d . . .
C24 C -0.0561(4) 0.6244(2) 0.5015(3) 0.0249(12) Uani 1 1 d . . .
C25 C -0.0249(4) 0.6640(2) 0.4556(3) 0.0258(13) Uani 1 1 d . . .
H25 H -0.0692 0.6864 0.4287 0.031 Uiso 1 1 calc R . .
C26 C 0.0686(4) 0.6715(2) 0.4482(3) 0.0260(13) Uani 1 1 d . . .
C27 C 0.0981(4) 0.7146(2) 0.3963(3) 0.0311(14) Uani 1 1 d . . .
C28 C 0.0469(5) 0.7647(2) 0.4127(5) 0.066(2) Uani 1 1 d . . .
H28A H 0.0694 0.7925 0.3810 0.099 Uiso 1 1 calc R . .
H28B H 0.0588 0.7734 0.4687 0.099 Uiso 1 1 calc R . .
H28C H -0.0201 0.7602 0.3986 0.099 Uiso 1 1 calc R . .
C29 C 0.0728(5) 0.7001(3) 0.3096(3) 0.0480(17) Uani 1 1 d . . .
H29A H 0.0940 0.7271 0.2758 0.072 Uiso 1 1 calc R . .
H29B H 0.0052 0.6963 0.2990 0.072 Uiso 1 1 calc R . .
H29C H 0.1030 0.6678 0.2985 0.072 Uiso 1 1 calc R . .
C30 C 0.2009(4) 0.7263(3) 0.4090(4) 0.0491(18) Uani 1 1 d . . .
H30A H 0.2362 0.6957 0.3974 0.074 Uiso 1 1 calc R . .
H30B H 0.2178 0.7365 0.4639 0.074 Uiso 1 1 calc R . .
H30C H 0.2154 0.7541 0.3739 0.074 Uiso 1 1 calc R . .
C31 C 0.1310(4) 0.6387(2) 0.4887(3) 0.0268(13) Uani 1 1 d . . .
H31 H 0.1956 0.6435 0.4856 0.032 Uiso 1 1 calc R . .
C32 C 0.1016(4) 0.5982(2) 0.5345(3) 0.0245(12) Uani 1 1 d . . .
C33 C -0.1590(3) 0.6207(2) 0.5131(3) 0.0251(12) Uani 1 1 d . . .
H33A H -0.1960 0.6409 0.4718 0.030 Uiso 1 1 calc R . .
H33B H -0.1795 0.5846 0.5078 0.030 Uiso 1 1 calc R . .
C34 C -0.1954(3) 0.60908(19) 0.6558(3) 0.0196(11) Uani 1 1 d . . .
C35 C -0.1759(3) 0.6408(2) 0.5941(3) 0.0241(12) Uani 1 1 d . . .
C36 C -0.1637(4) 0.6928(2) 0.6100(3) 0.0276(13) Uani 1 1 d . . .
H36 H -0.1494 0.7150 0.5689 0.033 Uiso 1 1 calc R . .
C37 C -0.1718(4) 0.7129(2) 0.6834(3) 0.0357(15) Uani 1 1 d . . .
C38 C -0.1575(6) 0.7703(2) 0.7005(4) 0.063(2) Uani 1 1 d . . .
C39 C -0.0834(15) 0.7904(5) 0.6567(8) 0.276(14) Uani 1 1 d . . .
H39A H -0.0697 0.8258 0.6727 0.414 Uiso 1 1 calc R . .
H39B H -0.1037 0.7892 0.6001 0.414 Uiso 1 1 calc R . .
H39C H -0.0273 0.7695 0.6681 0.414 Uiso 1 1 calc R . .
C40 C -0.2458(13) 0.7966(4) 0.6804(11) 0.286(14) Uani 1 1 d . . .
H40A H -0.2583 0.8192 0.7238 0.429 Uiso 1 1 calc R . .
H40B H -0.2959 0.7714 0.6712 0.429 Uiso 1 1 calc R . .
H40C H -0.2425 0.8170 0.6325 0.429 Uiso 1 1 calc R . .
C41 C -0.1241(7) 0.7813(3) 0.7860(5) 0.094(3) Uani 1 1 d . . .
H41A H -0.0705 0.7595 0.8028 0.141 Uiso 1 1 calc R . .
H41B H -0.1743 0.7741 0.8187 0.141 Uiso 1 1 calc R . .
H41C H -0.1060 0.8173 0.7917 0.141 Uiso 1 1 calc R . .
C42 C -0.1921(4) 0.6796(2) 0.7422(3) 0.0299(14) Uani 1 1 d . . .
H42 H -0.1982 0.6931 0.7932 0.036 Uiso 1 1 calc R . .
C43 C -0.2041(3) 0.6274(2) 0.7300(3) 0.0241(12) Uani 1 1 d . . .
C44 C -0.2181(4) 0.5936(2) 0.7995(3) 0.0252(13) Uani 1 1 d . . .
H44A H -0.2335 0.5585 0.7804 0.030 Uiso 1 1 calc R . .
H44B H -0.2714 0.6066 0.8255 0.030 Uiso 1 1 calc R . .
C45 C 0.1568(4) 0.4607(2) 0.7028(3) 0.0292(13) Uani 1 1 d . . .
H45A H 0.1684 0.4450 0.7558 0.035 Uiso 1 1 calc R . .
H45B H 0.2175 0.4701 0.6851 0.035 Uiso 1 1 calc R . .
C46 C 0.1074(4) 0.4225(2) 0.6454(3) 0.0300(13) Uani 1 1 d . . .
C47 C -0.0132(4) 0.4037(2) 0.5410(3) 0.0325(14) Uani 1 1 d . . .
H47 H -0.0098 0.3695 0.5672 0.039 Uiso 1 1 calc R . .
C48 C -0.1133(4) 0.4198(3) 0.5293(3) 0.0369(15) Uani 1 1 d . . .
C49 C -0.2608(4) 0.3926(3) 0.4747(4) 0.0541(19) Uani 1 1 d . . .
H49A H -0.2890 0.4062 0.5201 0.081 Uiso 1 1 calc R . .
H49B H -0.2937 0.3614 0.4559 0.081 Uiso 1 1 calc R . .
H49C H -0.2653 0.4181 0.4325 0.081 Uiso 1 1 calc R . .
C50 C 0.0242(4) 0.3980(2) 0.4596(3) 0.0343(14) Uani 1 1 d . . .
H50A H 0.0929 0.3957 0.4677 0.041 Uiso 1 1 calc R . .
H50B H 0.0006 0.3655 0.4352 0.041 Uiso 1 1 calc R . .
C51 C -0.0026(4) 0.4412(2) 0.4033(3) 0.0327(14) Uani 1 1 d . . .
C52 C -0.0772(4) 0.4354(3) 0.3458(4) 0.0460(17) Uani 1 1 d . . .
H52 H -0.1072 0.4031 0.3396 0.055 Uiso 1 1 calc R . .
C53 C -0.1094(4) 0.4759(3) 0.2968(4) 0.0493(18) Uani 1 1 d . . .
H53 H -0.1617 0.4717 0.2587 0.059 Uiso 1 1 calc R . .
C54 C -0.0635(5) 0.5219(3) 0.3048(4) 0.057(2) Uani 1 1 d . . .
H54 H -0.0843 0.5496 0.2714 0.068 Uiso 1 1 calc R . .
C55 C 0.0121(5) 0.5288(2) 0.3603(4) 0.0430(16) Uani 1 1 d . . .
H55 H 0.0435 0.5608 0.3647 0.052 Uiso 1 1 calc R . .
C56 C 0.0415(5) 0.4886(2) 0.4093(4) 0.0433(16) Uani 1 1 d . . .
H56 H 0.0931 0.4933 0.4480 0.052 Uiso 1 1 calc R . .
C57 C -0.2851(4) 0.5324(2) 0.6273(3) 0.0285(13) Uani 1 1 d . . .
H57A H -0.3064 0.5332 0.5702 0.034 Uiso 1 1 calc R . .
H57B H -0.3307 0.5515 0.6553 0.034 Uiso 1 1 calc R . .
C58 C -0.2806(4) 0.4776(2) 0.6554(3) 0.0290(13) Uani 1 1 d . . .
C59 C -0.1986(4) 0.4114(2) 0.7346(3) 0.0326(14) Uani 1 1 d . . .
H59 H -0.2208 0.3890 0.6889 0.039 Uiso 1 1 calc R . .
C60 C -0.0975(4) 0.3996(2) 0.7573(3) 0.0326(14) Uani 1 1 d . . .
C61 C 0.0044(5) 0.3327(3) 0.8010(5) 0.062(2) Uani 1 1 d . . .
H61A H 0.0454 0.3344 0.7589 0.094 Uiso 1 1 calc R . .
H61B H 0.0020 0.2974 0.8202 0.094 Uiso 1 1 calc R . .
H61C H 0.0284 0.3552 0.8444 0.094 Uiso 1 1 calc R . .
C62 C -0.2565(4) 0.3984(2) 0.8022(3) 0.0354(14) Uani 1 1 d . . .
H62A H -0.3175 0.4157 0.7920 0.042 Uiso 1 1 calc R . .
H62B H -0.2683 0.3611 0.8014 0.042 Uiso 1 1 calc R . .
C63 C -0.2142(4) 0.4130(2) 0.8838(3) 0.0356(15) Uani 1 1 d . . .
C64 C -0.1980(4) 0.4636(2) 0.9059(4) 0.0408(16) Uani 1 1 d . . .
H64 H -0.2155 0.4902 0.8693 0.049 Uiso 1 1 calc R . .
C65 C -0.1574(4) 0.4758(3) 0.9793(4) 0.0458(17) Uani 1 1 d . . .
H65 H -0.1447 0.5106 0.9925 0.055 Uiso 1 1 calc R . .
C66 C -0.1346(5) 0.4385(3) 1.0343(4) 0.062(2) Uani 1 1 d . . .
H66 H -0.1095 0.4474 1.0863 0.074 Uiso 1 1 calc R . .
C67 C -0.1486(6) 0.3877(3) 1.0132(4) 0.078(3) Uani 1 1 d . . .
H67 H -0.1306 0.3615 1.0503 0.093 Uiso 1 1 calc R . .
C68 C -0.1885(5) 0.3750(3) 0.9389(4) 0.060(2) Uani 1 1 d . . .
H68 H -0.1986 0.3400 0.9252 0.072 Uiso 1 1 calc R . .
C69 C 0.5020(4) 0.5952(2) 0.0601(3) 0.0261(13) Uani 1 1 d . . .
C70 C 0.5801(3) 0.5705(2) 0.0376(3) 0.0242(12) Uani 1 1 d . . .
C71 C 0.5707(4) 0.5430(2) -0.0322(3) 0.0332(14) Uani 1 1 d . . .
H71 H 0.6239 0.5261 -0.0480 0.040 Uiso 1 1 calc R . .
C72 C 0.4870(4) 0.5388(2) -0.0804(3) 0.0364(15) Uani 1 1 d . . .
C73 C 0.4788(4) 0.5066(3) -0.1558(4) 0.052(2) Uani 1 1 d . . .
C74 C 0.5049(7) 0.4474(4) -0.1255(6) 0.108(3) Uani 1 1 d . . .
H74A H 0.4599 0.4359 -0.0902 0.162 Uiso 1 1 calc R . .
H74B H 0.5675 0.4469 -0.0972 0.162 Uiso 1 1 calc R . .
H74C H 0.5027 0.4246 -0.1712 0.162 Uiso 1 1 calc R . .
C75 C 0.5535(6) 0.5147(5) -0.2020(5) 0.114(4) Uani 1 1 d . . .
H75A H 0.5518 0.4885 -0.2433 0.172 Uiso 1 1 calc R . .
H75B H 0.6126 0.5125 -0.1683 0.172 Uiso 1 1 calc R . .
H75C H 0.5476 0.5487 -0.2263 0.172 Uiso 1 1 calc R . .
C76 C 0.3857(6) 0.4989(5) -0.1902(6) 0.129(5) Uani 1 1 d . . .
H76A H 0.3634 0.5300 -0.2182 0.194 Uiso 1 1 calc R . .
H76B H 0.3459 0.4912 -0.1487 0.194 Uiso 1 1 calc R . .
H76C H 0.3839 0.4703 -0.2274 0.194 Uiso 1 1 calc R . .
C77 C 0.4102(4) 0.5637(2) -0.0545(3) 0.0293(13) Uani 1 1 d . . .
H77 H 0.3520 0.5614 -0.0858 0.035 Uiso 1 1 calc R . .
C78 C 0.4153(4) 0.5918(2) 0.0152(3) 0.0260(12) Uani 1 1 d . . .
C79 C 0.3299(3) 0.6160(2) 0.0438(3) 0.0255(13) Uani 1 1 d . . .
H79A H 0.3457 0.6509 0.0635 0.031 Uiso 1 1 calc R . .
H79B H 0.2808 0.6190 -0.0010 0.031 Uiso 1 1 calc R . .
C80 C 0.3006(4) 0.6014(2) 0.1856(3) 0.0274(13) Uani 1 1 d . . .
C81 C 0.2931(3) 0.5855(2) 0.1084(3) 0.0250(12) Uani 1 1 d . . .
C82 C 0.2525(4) 0.5371(2) 0.0914(3) 0.0305(14) Uani 1 1 d . . .
H82 H 0.2485 0.5247 0.0388 0.037 Uiso 1 1 calc R . .
C83 C 0.2183(4) 0.5070(2) 0.1486(3) 0.0305(13) Uani 1 1 d . . .
C84 C 0.1766(5) 0.4537(2) 0.1296(4) 0.0454(17) Uani 1 1 d . . .
C85 C 0.2542(6) 0.4153(3) 0.1424(7) 0.110(4) Uani 1 1 d . . .
H85A H 0.2950 0.4243 0.1899 0.165 Uiso 1 1 calc R . .
H85B H 0.2900 0.4153 0.0968 0.165 Uiso 1 1 calc R . .
H85C H 0.2280 0.3811 0.1488 0.165 Uiso 1 1 calc R . .
C86 C 0.1346(8) 0.4495(3) 0.0444(5) 0.111(4) Uani 1 1 d . . .
H86A H 0.1117 0.4146 0.0340 0.166 Uiso 1 1 calc R . .
H86B H 0.1821 0.4575 0.0093 0.166 Uiso 1 1 calc R . .
H86C H 0.0829 0.4738 0.0348 0.166 Uiso 1 1 calc R . .
C87 C 0.1022(6) 0.4410(3) 0.1816(5) 0.083(3) Uani 1 1 d . . .
H87A H 0.0750 0.4077 0.1664 0.124 Uiso 1 1 calc R . .
H87B H 0.0537 0.4673 0.1757 0.124 Uiso 1 1 calc R . .
H87C H 0.1295 0.4397 0.2367 0.124 Uiso 1 1 calc R . .
C88 C 0.2276(4) 0.5255(2) 0.2255(3) 0.0318(14) Uani 1 1 d . . .
H88 H 0.2052 0.5052 0.2657 0.038 Uiso 1 1 calc R . .
C89 C 0.2686(3) 0.5727(2) 0.2457(3) 0.0281(13) Uani 1 1 d . . .
C90 C 0.2846(4) 0.5874(2) 0.3312(3) 0.0313(14) Uani 1 1 d . . .
H90A H 0.2266 0.5820 0.3562 0.038 Uiso 1 1 calc R . .
H90B H 0.3006 0.6242 0.3355 0.038 Uiso 1 1 calc R . .
C91 C 0.4547(4) 0.56522(19) 0.3635(3) 0.0229(12) Uani 1 1 d . . .
C92 C 0.3619(4) 0.5563(2) 0.3742(3) 0.0264(13) Uani 1 1 d . . .
C93 C 0.3428(4) 0.5144(2) 0.4206(3) 0.0289(13) Uani 1 1 d . . .
H93 H 0.2798 0.5079 0.4283 0.035 Uiso 1 1 calc R . .
C94 C 0.4099(4) 0.48209(19) 0.4559(3) 0.0245(12) Uani 1 1 d . . .
C95 C 0.3862(4) 0.4359(2) 0.5053(3) 0.0333(14) Uani 1 1 d . . .
C96 C 0.2825(4) 0.4234(3) 0.4955(4) 0.0517(18) Uani 1 1 d . . .
H96A H 0.2620 0.4173 0.4397 0.078 Uiso 1 1 calc R . .
H96B H 0.2477 0.4522 0.5145 0.078 Uiso 1 1 calc R . .
H96C H 0.2714 0.3927 0.5261 0.078 Uiso 1 1 calc R . .
C97 C 0.4139(5) 0.4468(3) 0.5925(3) 0.0547(19) Uani 1 1 d . . .
H97A H 0.4054 0.4159 0.6233 0.082 Uiso 1 1 calc R . .
H97B H 0.3747 0.4743 0.6099 0.082 Uiso 1 1 calc R . .
H97C H 0.4792 0.4574 0.6002 0.082 Uiso 1 1 calc R . .
C98 C 0.4389(5) 0.3887(3) 0.4812(5) 0.063(2) Uani 1 1 d . . .
H98A H 0.4260 0.3834 0.4243 0.094 Uiso 1 1 calc R . .
H98B H 0.4186 0.3586 0.5092 0.094 Uiso 1 1 calc R . .
H98C H 0.5058 0.3938 0.4949 0.094 Uiso 1 1 calc R . .
C99 C 0.5011(4) 0.4941(2) 0.4450(3) 0.0293(13) Uani 1 1 d . . .
H99 H 0.5493 0.4735 0.4705 0.035 Uiso 1 1 calc R . .
C100 C 0.5255(4) 0.5340(2) 0.3995(3) 0.0259(13) Uani 1 1 d . . .
C101 C 0.6240(3) 0.5425(2) 0.3816(3) 0.0263(13) Uani 1 1 d . . .
H10A H 0.6670 0.5243 0.4211 0.032 Uiso 1 1 calc R . .
H10B H 0.6386 0.5795 0.3855 0.032 Uiso 1 1 calc R . .
C102 C 0.6543(4) 0.5554(2) 0.2369(3) 0.0287(13) Uani 1 1 d . . .
C103 C 0.6387(4) 0.5236(2) 0.2996(3) 0.0250(13) Uani 1 1 d . . .
C104 C 0.6279(4) 0.4716(2) 0.2839(3) 0.0324(14) Uani 1 1 d . . .
H104 H 0.6172 0.4493 0.3260 0.039 Uiso 1 1 calc R . .
C105 C 0.6320(4) 0.4508(2) 0.2091(3) 0.0366(15) Uani 1 1 d . . .
C106 C 0.6145(6) 0.3938(2) 0.1937(4) 0.054(2) Uani 1 1 d . . .
C107 C 0.5776(15) 0.3663(4) 0.2540(10) 0.262(13) Uani 1 1 d . . .
H10C H 0.6085 0.3330 0.2606 0.393 Uiso 1 1 calc R . .
H10D H 0.5108 0.3612 0.2400 0.393 Uiso 1 1 calc R . .
H10E H 0.5878 0.3856 0.3034 0.393 Uiso 1 1 calc R . .
C108 C 0.6950(15) 0.3695(4) 0.1771(16) 0.348(19) Uani 1 1 d . . .
H10F H 0.7192 0.3485 0.2223 0.521 Uiso 1 1 calc R . .
H10G H 0.7415 0.3952 0.1665 0.521 Uiso 1 1 calc R . .
H10H H 0.6815 0.3476 0.1306 0.521 Uiso 1 1 calc R . .
C109 C 0.554(2) 0.3895(5) 0.1228(13) 0.42(2) Uani 1 1 d . . .
H10I H 0.5693 0.4161 0.0859 0.636 Uiso 1 1 calc R . .
H10J H 0.4897 0.3935 0.1343 0.636 Uiso 1 1 calc R . .
H10K H 0.5620 0.3557 0.0993 0.636 Uiso 1 1 calc R . .
C110 C 0.6523(4) 0.4849(2) 0.1500(4) 0.0376(15) Uani 1 1 d . . .
H110 H 0.6593 0.4717 0.0991 0.045 Uiso 1 1 calc R . .
C111 C 0.6627(4) 0.5366(2) 0.1625(3) 0.0302(14) Uani 1 1 d . . .
C112 C 0.6697(3) 0.5711(2) 0.0914(3) 0.0290(13) Uani 1 1 d . . .
H11C H 0.6837 0.6065 0.1094 0.035 Uiso 1 1 calc R . .
H11D H 0.7212 0.5592 0.0621 0.035 Uiso 1 1 calc R . .
C113 C 0.2886(4) 0.6916(2) 0.1967(3) 0.0306(14) Uani 1 1 d . . .
H11E H 0.2627 0.6987 0.2470 0.037 Uiso 1 1 calc R . .
H11F H 0.2359 0.6846 0.1562 0.037 Uiso 1 1 calc R . .
C114 C 0.3404(4) 0.7382(2) 0.1728(3) 0.0347(14) Uani 1 1 d . . .
C115 C 0.4834(4) 0.7778(2) 0.1433(3) 0.0409(16) Uani 1 1 d . . .
H115 H 0.4627 0.8054 0.1781 0.049 Uiso 1 1 calc R . .
C116 C 0.5841(5) 0.7662(3) 0.1694(4) 0.0531(19) Uani 1 1 d . . .
C117 C 0.7327(6) 0.8046(4) 0.1953(6) 0.120(4) Uani 1 1 d . . .
H11G H 0.7457 0.7822 0.2412 0.181 Uiso 1 1 calc R . .
H11H H 0.7600 0.8384 0.2074 0.181 Uiso 1 1 calc R . .
H11I H 0.7597 0.7899 0.1502 0.181 Uiso 1 1 calc R . .
C118 C 0.4714(4) 0.7979(2) 0.0565(3) 0.0421(16) Uani 1 1 d . . .
H11J H 0.4053 0.7947 0.0352 0.050 Uiso 1 1 calc R . .
H11K H 0.4877 0.8347 0.0565 0.050 Uiso 1 1 calc R . .
C119 C 0.5299(4) 0.7700(2) 0.0035(4) 0.0423(16) Uani 1 1 d . . .
C120 C 0.5092(5) 0.7215(3) -0.0208(4) 0.0514(19) Uani 1 1 d . . .
H120 H 0.4551 0.7056 -0.0048 0.062 Uiso 1 1 calc R . .
C121 C 0.5647(6) 0.6942(3) -0.0684(4) 0.065(2) Uani 1 1 d . . .
H121 H 0.5497 0.6598 -0.0828 0.078 Uiso 1 1 calc R . .
C122 C 0.6381(7) 0.7166(4) -0.0932(6) 0.091(3) Uani 1 1 d . . .
H122 H 0.6741 0.6989 -0.1280 0.109 Uiso 1 1 calc R . .
C123 C 0.6627(7) 0.7653(4) -0.0687(7) 0.113(4) Uani 1 1 d . . .
H123 H 0.7176 0.7806 -0.0840 0.136 Uiso 1 1 calc R . .
C124 C 0.6069(6) 0.7920(3) -0.0216(6) 0.084(3) Uani 1 1 d . . .
H124 H 0.6226 0.8262 -0.0065 0.101 Uiso 1 1 calc R . .
C125 C 0.7362(4) 0.6326(2) 0.2787(3) 0.0289(13) Uani 1 1 d . . .
H12A H 0.7725 0.6420 0.2348 0.035 Uiso 1 1 calc R . .
H12B H 0.7737 0.6081 0.3132 0.035 Uiso 1 1 calc R . .
C126 C 0.7185(4) 0.6798(2) 0.3252(3) 0.0264(13) Uani 1 1 d . . .
C127 C 0.6111(4) 0.7327(2) 0.3884(3) 0.0307(14) Uani 1 1 d . . .
H127 H 0.6524 0.7602 0.3708 0.037 Uiso 1 1 calc R . .
C128 C 0.5108(4) 0.7472(2) 0.3610(3) 0.0302(14) Uani 1 1 d . . .
C129 C 0.4043(4) 0.8170(3) 0.3607(4) 0.056(2) Uani 1 1 d . . .
H12C H 0.3812 0.8112 0.3053 0.084 Uiso 1 1 calc R . .
H12D H 0.4042 0.8538 0.3720 0.084 Uiso 1 1 calc R . .
H12E H 0.3640 0.7993 0.3946 0.084 Uiso 1 1 calc R . .
C130 C 0.6271(4) 0.7293(2) 0.4781(3) 0.0354(15) Uani 1 1 d . . .
H13A H 0.6909 0.7164 0.4929 0.043 Uiso 1 1 calc R . .
H13B H 0.6238 0.7643 0.4998 0.043 Uiso 1 1 calc R . .
C131 C 0.5604(4) 0.6958(3) 0.5166(4) 0.0488(18) Uani 1 1 d . . .
C132 C 0.4741(10) 0.7177(5) 0.5360(6) 0.154(6) Uani 1 1 d . . .
H132 H 0.4549 0.7524 0.5302 0.185 Uiso 1 1 calc R . .
C133 C 0.4152(6) 0.6693(10) 0.5707(6) 0.233(12) Uani 1 1 d . . .
H133 H 0.3495 0.6664 0.5606 0.280 Uiso 1 1 calc R . .
C134 C 0.470(3) 0.6328(10) 0.616(2) 0.57(4) Uani 1 1 d . . .
H134 H 0.4810 0.6244 0.6705 0.684 Uiso 1 1 calc R . .
C135 C 0.4954(8) 0.6174(3) 0.5562(4) 0.096(4) Uani 1 1 d . . .
H135 H 0.4724 0.5864 0.5326 0.115 Uiso 1 1 calc R . .
C136 C 0.5627(8) 0.6481(3) 0.5215(5) 0.098(3) Uani 1 1 d . . .
H136 H 0.6126 0.6309 0.5007 0.118 Uiso 1 1 calc R . .
O111 O 0.1880(4) 0.2965(2) 0.5564(3) 0.0828(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 O1 H1 109.5 . . ?
C12 O2 C45 116.9(4) . . ?
C23 O3 H3 109.5 . . ?
C34 O4 C57 116.7(4) . . ?
C48 O7 C49 115.5(5) . . ?
C60 O10 C61 115.9(5) . . ?
C69 O11 H11 109.5 . . ?
C80 O12 C113 114.5(4) . . ?
C91 O13 H13 109.5 . . ?
C102 O14 C125 117.5(4) . . ?
C116 O17 C117 116.3(7) . . ?
C128 O20 C129 115.9(5) . . ?
C58 N1 C59 119.8(5) . . ?
C58 N1 H1A 120.1 . . ?
C59 N1 H1A 120.1 . . ?
C46 N2 C47 119.3(5) . . ?
C46 N2 H2 120.4 . . ?
C47 N2 H2 120.4 . . ?
C126 N3 C127 118.1(4) . . ?
C126 N3 H3A 121.0 . . ?
C127 N3 H3A 121.0 . . ?
C114 N4 C115 119.1(5) . . ?
C114 N4 H4 120.4 . . ?
C115 N4 H4 120.4 . . ?
O1 C1 C2 116.9(4) . . ?
O1 C1 C10 122.5(5) . . ?
C2 C1 C10 120.6(5) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C44 121.8(5) . . ?
C1 C2 C44 118.7(5) . . ?
C2 C3 C4 122.1(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C9 C4 C3 116.6(5) . . ?
C9 C4 C5 119.8(5) . . ?
C3 C4 C5 123.6(5) . . ?
C7 C5 C8 108.8(6) . . ?
C7 C5 C6 108.0(6) . . ?
C8 C5 C6 109.5(6) . . ?
C7 C5 C4 109.0(5) . . ?
C8 C5 C4 109.8(5) . . ?
C6 C5 C4 111.7(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 122.9(5) . . ?
C4 C9 H9 118.6 . . ?
C10 C9 H9 118.5 . . ?
C1 C10 C9 118.4(5) . . ?
C1 C10 C11 119.4(5) . . ?
C9 C10 C11 122.0(5) . . ?
C10 C11 C13 110.1(4) . . ?
C10 C11 H11A 109.6 . . ?
C13 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C13 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C21 122.3(5) . . ?
C13 C12 O2 118.5(4) . . ?
C21 C12 O2 118.8(4) . . ?
C12 C13 C14 118.6(5) . . ?
C12 C13 C11 122.4(5) . . ?
C14 C13 C11 118.9(5) . . ?
C13 C14 C15 122.3(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C20 C15 C14 116.1(5) . . ?
C20 C15 C16 121.9(6) . . ?
C14 C15 C16 122.0(6) . . ?
C18 C16 C15 108.4(7) . . ?
C18 C16 C19 111.0(9) . . ?
C15 C16 C19 110.7(6) . . ?
C18 C16 C17 107.3(8) . . ?
C15 C16 C17 113.6(6) . . ?
C19 C16 C17 105.7(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 124.2(5) . . ?
C21 C20 H20 117.9 . . ?
C15 C20 H20 117.9 . . ?
C20 C21 C12 116.5(5) . . ?
C20 C21 C22 119.7(5) . . ?
C12 C21 C22 123.7(5) . . ?
C32 C22 C21 110.4(4) . . ?
C32 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C32 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 O3 122.7(5) . . ?
C24 C23 C32 120.8(5) . . ?
O3 C23 C32 116.5(4) . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 C33 121.2(5) . . ?
C25 C24 C33 119.8(5) . . ?
C26 C25 C24 122.1(5) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C31 C26 C25 117.4(5) . . ?
C31 C26 C27 122.9(5) . . ?
C25 C26 C27 119.7(5) . . ?
C30 C27 C26 113.5(5) . . ?
C30 C27 C29 108.5(5) . . ?
C26 C27 C29 109.0(5) . . ?
C30 C27 C28 106.7(5) . . ?
C26 C27 C28 110.7(4) . . ?
C29 C27 C28 108.3(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 C32 121.7(5) . . ?
C26 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C23 C32 C31 119.1(5) . . ?
C23 C32 C22 120.7(5) . . ?
C31 C32 C22 120.1(5) . . ?
C35 C33 C24 110.4(4) . . ?
C35 C33 H33A 109.6 . . ?
C24 C33 H33A 109.6 . . ?
C35 C33 H33B 109.6 . . ?
C24 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C43 C34 C35 122.4(5) . . ?
C43 C34 O4 120.5(4) . . ?
C35 C34 O4 116.7(4) . . ?
C36 C35 C34 117.7(5) . . ?
C36 C35 C33 119.0(5) . . ?
C34 C35 C33 123.1(5) . . ?
C37 C36 C35 122.0(5) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C42 117.7(5) . . ?
C36 C37 C38 121.6(5) . . ?
C42 C37 C38 120.7(5) . . ?
C40 C38 C39 112.3(12) . . ?
C40 C38 C41 108.5(9) . . ?
C39 C38 C41 104.4(9) . . ?
C40 C38 C37 108.6(8) . . ?
C39 C38 C37 110.1(7) . . ?
C41 C38 C37 113.0(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 C43 122.9(5) . . ?
C37 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C34 C43 C42 117.3(5) . . ?
C34 C43 C44 123.7(5) . . ?
C42 C43 C44 118.8(5) . . ?
C43 C44 C2 112.4(4) . . ?
C43 C44 H44A 109.1 . . ?
C2 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C2 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
O2 C45 C46 110.0(4) . . ?
O2 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O2 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O5 C46 N2 124.4(5) . . ?
O5 C46 C45 117.8(5) . . ?
N2 C46 C45 117.7(5) . . ?
N2 C47 C48 110.2(5) . . ?
N2 C47 C50 113.0(5) . . ?
C48 C47 C50 109.4(5) . . ?
N2 C47 H47 108.0 . . ?
C48 C47 H47 108.0 . . ?
C50 C47 H47 108.0 . . ?
O6 C48 O7 124.2(6) . . ?
O6 C48 C47 126.4(6) . . ?
O7 C48 C47 109.4(5) . . ?
O7 C49 H49A 109.5 . . ?
O7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C47 114.0(4) . . ?
C51 C50 H50A 108.7 . . ?
C47 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C47 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C52 C51 C56 117.8(6) . . ?
C52 C51 C50 119.8(6) . . ?
C56 C51 C50 122.3(5) . . ?
C51 C52 C53 121.6(6) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 118.5(6) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.8 . . ?
C53 C54 C55 121.5(7) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C56 C55 C54 119.0(7) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C55 C56 C51 121.6(6) . . ?
C55 C56 H56 119.2 . . ?
C51 C56 H56 119.2 . . ?
O4 C57 C58 110.9(4) . . ?
O4 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
O8 C58 N1 122.5(5) . . ?
O8 C58 C57 119.7(5) . . ?
N1 C58 C57 117.7(5) . . ?
N1 C59 C60 109.4(5) . . ?
N1 C59 C62 113.5(5) . . ?
C60 C59 C62 110.8(5) . . ?
N1 C59 H59 107.6 . . ?
C60 C59 H59 107.6 . . ?
C62 C59 H59 107.6 . . ?
O9 C60 O10 123.3(6) . . ?
O9 C60 C59 127.1(5) . . ?
O10 C60 C59 109.6(5) . . ?
O10 C61 H61A 109.5 . . ?
O10 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O10 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C59 116.0(5) . . ?
C63 C62 H62A 108.3 . . ?
C59 C62 H62A 108.3 . . ?
C63 C62 H62B 108.3 . . ?
C59 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
C68 C63 C64 118.2(6) . . ?
C68 C63 C62 119.8(6) . . ?
C64 C63 C62 122.0(6) . . ?
C65 C64 C63 121.0(6) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 120.9(7) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C67 119.1(7) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
C68 C67 C66 120.4(7) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C63 120.3(7) . . ?
C67 C68 H68 119.8 . . ?
C63 C68 H68 119.8 . . ?
O11 C69 C70 122.8(5) . . ?
O11 C69 C78 115.6(4) . . ?
C70 C69 C78 121.7(5) . . ?
C71 C70 C69 118.1(5) . . ?
C71 C70 C112 121.9(5) . . ?
C69 C70 C112 119.8(5) . . ?
C70 C71 C72 123.2(5) . . ?
C70 C71 H71 118.4 . . ?
C72 C71 H71 118.4 . . ?
C71 C72 C77 116.5(5) . . ?
C71 C72 C73 121.5(5) . . ?
C77 C72 C73 121.9(5) . . ?
C75 C73 C76 122.2(7) . . ?
C75 C73 C72 112.9(6) . . ?
C76 C73 C72 114.1(6) . . ?
C75 C73 C74 98.7(7) . . ?
C76 C73 C74 99.9(8) . . ?
C72 C73 C74 104.9(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C72 123.0(5) . . ?
C78 C77 H77 118.5 . . ?
C72 C77 H77 118.5 . . ?
C77 C78 C69 117.6(5) . . ?
C77 C78 C79 121.7(5) . . ?
C69 C78 C79 120.7(5) . . ?
C81 C79 C78 112.4(4) . . ?
C81 C79 H79A 109.1 . . ?
C78 C79 H79A 109.1 . . ?
C81 C79 H79B 109.1 . . ?
C78 C79 H79B 109.1 . . ?
H79A C79 H79B 107.9 . . ?
C81 C80 C89 123.0(5) . . ?
C81 C80 O12 118.9(5) . . ?
C89 C80 O12 118.0(5) . . ?
C80 C81 C82 117.2(5) . . ?
C80 C81 C79 123.0(5) . . ?
C82 C81 C79 119.8(5) . . ?
C83 C82 C81 122.4(5) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C82 C83 C88 117.5(5) . . ?
C82 C83 C84 121.8(5) . . ?
C88 C83 C84 120.7(5) . . ?
C85 C84 C87 109.6(7) . . ?
C85 C84 C86 107.9(7) . . ?
C87 C84 C86 108.1(7) . . ?
C85 C84 C83 107.7(6) . . ?
C87 C84 C83 111.4(6) . . ?
C86 C84 C83 112.1(5) . . ?
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 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 C89 122.4(5) . . ?
C83 C88 H88 118.8 . . ?
C89 C88 H88 118.8 . . ?
C80 C89 C88 117.5(5) . . ?
C80 C89 C90 123.3(5) . . ?
C88 C89 C90 118.9(5) . . ?
C89 C90 C92 111.3(4) . . ?
C89 C90 H90A 109.4 . . ?
C92 C90 H90A 109.4 . . ?
C89 C90 H90B 109.4 . . ?
C92 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
O13 C91 C92 123.0(5) . . ?
O13 C91 C100 116.0(5) . . ?
C92 C91 C100 121.0(5) . . ?
C91 C92 C93 117.3(5) . . ?
C91 C92 C90 121.3(5) . . ?
C93 C92 C90 121.2(5) . . ?
C94 C93 C92 123.8(5) . . ?
C94 C93 H93 118.1 . . ?
C92 C93 H93 118.1 . . ?
C93 C94 C99 116.0(5) . . ?
C93 C94 C95 122.3(5) . . ?
C99 C94 C95 121.6(5) . . ?
C98 C95 C96 108.1(5) . . ?
C98 C95 C97 109.1(5) . . ?
C96 C95 C97 107.4(5) . . ?
C98 C95 C94 109.9(5) . . ?
C96 C95 C94 112.6(5) . . ?
C97 C95 C94 109.7(5) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C94 123.7(5) . . ?
C100 C99 H99 118.1 . . ?
C94 C99 H99 118.1 . . ?
C99 C100 C91 118.2(5) . . ?
C99 C100 C101 122.4(5) . . ?
C91 C100 C101 119.3(5) . . ?
C100 C101 C103 111.6(4) . . ?
C100 C101 H10A 109.3 . . ?
C103 C101 H10A 109.3 . . ?
C100 C101 H10B 109.3 . . ?
C103 C101 H10B 109.3 . . ?
H10A C101 H10B 108.0 . . ?
C111 C102 C103 122.1(5) . . ?
C111 C102 O14 118.7(5) . . ?
C103 C102 O14 119.0(5) . . ?
C102 C103 C104 117.5(5) . . ?
C102 C103 C101 124.2(5) . . ?
C104 C103 C101 118.1(5) . . ?
C105 C104 C103 122.8(6) . . ?
C105 C104 H104 118.6 . . ?
C103 C104 H104 118.6 . . ?
C104 C105 C110 116.4(5) . . ?
C104 C105 C106 121.0(6) . . ?
C110 C105 C106 122.6(5) . . ?
C108 C106 C107 108.1(12) . . ?
C108 C106 C109 104.1(16) . . ?
C107 C106 C109 109.7(15) . . ?
C108 C106 C105 110.8(8) . . ?
C107 C106 C105 116.1(7) . . ?
C109 C106 C105 107.4(7) . . ?
C106 C107 H10C 109.5 . . ?
C106 C107 H10D 109.5 . . ?
H10C C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
C106 C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C106 C108 H10H 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C106 C109 H10I 109.5 . . ?
C106 C109 H10J 109.5 . . ?
H10I C109 H10J 109.5 . . ?
C106 C109 H10K 109.5 . . ?
H10I C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C111 C110 C105 122.8(5) . . ?
C111 C110 H110 118.6 . . ?
C105 C110 H110 118.6 . . ?
C102 C111 C110 118.3(5) . . ?
C102 C111 C112 122.8(5) . . ?
C110 C111 C112 118.3(5) . . ?
C70 C112 C111 110.6(4) . . ?
C70 C112 H11C 109.5 . . ?
C111 C112 H11C 109.5 . . ?
C70 C112 H11D 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 108.1 . . ?
O12 C113 C114 112.2(4) . . ?
O12 C113 H11E 109.2 . . ?
C114 C113 H11E 109.2 . . ?
O12 C113 H11F 109.2 . . ?
C114 C113 H11F 109.2 . . ?
H11E C113 H11F 107.9 . . ?
O15 C114 N4 123.2(6) . . ?
O15 C114 C113 118.0(5) . . ?
N4 C114 C113 118.8(5) . . ?
N4 C115 C116 109.7(5) . . ?
N4 C115 C118 112.1(5) . . ?
C116 C115 C118 110.7(5) . . ?
N4 C115 H115 108.1 . . ?
C116 C115 H115 108.1 . . ?
C118 C115 H115 108.1 . . ?
O16 C116 O17 124.5(7) . . ?
O16 C116 C115 125.7(6) . . ?
O17 C116 C115 109.8(7) . . ?
O17 C117 H11G 109.5 . . ?
O17 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
O17 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C119 C118 C115 113.4(5) . . ?
C119 C118 H11J 108.9 . . ?
C115 C118 H11J 108.9 . . ?
C119 C118 H11K 108.9 . . ?
C115 C118 H11K 108.9 . . ?
H11J C118 H11K 107.7 . . ?
C120 C119 C124 117.5(7) . . ?
C120 C119 C118 121.3(6) . . ?
C124 C119 C118 121.2(7) . . ?
C119 C120 C121 122.1(7) . . ?
C119 C120 H120 118.9 . . ?
C121 C120 H120 118.9 . . ?
C122 C121 C120 119.4(8) . . ?
C122 C121 H121 120.3 . . ?
C120 C121 H121 120.3 . . ?
C121 C122 C123 120.2(8) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C122 C123 C124 119.6(8) . . ?
C122 C123 H123 120.2 . . ?
C124 C123 H123 120.2 . . ?
C119 C124 C123 121.0(8) . . ?
C119 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
O14 C125 C126 111.9(4) . . ?
O14 C125 H12A 109.2 . . ?
C126 C125 H12A 109.2 . . ?
O14 C125 H12B 109.2 . . ?
C126 C125 H12B 109.2 . . ?
H12A C125 H12B 107.9 . . ?
O18 C126 N3 124.6(5) . . ?
O18 C126 C125 118.4(5) . . ?
N3 C126 C125 116.9(5) . . ?
N3 C127 C130 112.6(4) . . ?
N3 C127 C128 108.7(4) . . ?
C130 C127 C128 111.1(5) . . ?
N3 C127 H127 108.1 . . ?
C130 C127 H127 108.1 . . ?
C128 C127 H127 108.1 . . ?
O19 C128 O20 125.1(5) . . ?
O19 C128 C127 126.9(5) . . ?
O20 C128 C127 108.0(5) . . ?
O20 C129 H12C 109.5 . . ?
O20 C129 H12D 109.5 . . ?
H12C C129 H12D 109.5 . . ?
O20 C129 H12E 109.5 . . ?
H12C C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C131 C130 C127 115.9(5) . . ?
C131 C130 H13A 108.3 . . ?
C127 C130 H13A 108.3 . . ?
C131 C130 H13B 108.3 . . ?
C127 C130 H13B 108.3 . . ?
H13A C130 H13B 107.4 . . ?
C136 C131 C132 113.5(10) . . ?
C136 C131 C130 126.5(7) . . ?
C132 C131 C130 118.7(8) . . ?
C131 C132 C133 105.6(10) . . ?
C131 C132 H132 127.2 . . ?
C133 C132 H132 127.2 . . ?
C134 C133 C132 115.4(18) . . ?
C134 C133 H133 122.4 . . ?
C132 C133 H133 122.3 . . ?
C135 C134 C133 88(2) . . ?
C135 C134 H134 136.0 . . ?
C133 C134 H134 136.0 . . ?
C134 C135 C136 117(2) . . ?
C134 C135 H135 121.6 . . ?
C136 C135 H135 121.6 . . ?
C131 C136 C135 124.7(9) . . ?
C131 C136 H136 117.6 . . ?
C135 C136 H136 117.6 . . ?
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
O1 C1 1.362(6) . ?
O1 H1 0.8400 . ?
O2 C12 1.409(6) . ?
O2 C45 1.411(6) . ?
O3 C23 1.372(6) . ?
O3 H3 0.8400 . ?
O4 C34 1.400(6) . ?
O4 C57 1.430(6) . ?
O5 C46 1.231(6) . ?
O6 C48 1.199(7) . ?
O7 C48 1.342(7) . ?
O7 C49 1.431(7) . ?
O8 C58 1.232(6) . ?
O9 C60 1.201(7) . ?
O10 C60 1.352(7) . ?
O10 C61 1.426(7) . ?
O11 C69 1.382(6) . ?
O11 H11 0.8400 . ?
O12 C80 1.407(6) . ?
O12 C113 1.415(6) . ?
O13 C91 1.377(6) . ?
O13 H13 0.8400 . ?
O14 C102 1.403(6) . ?
O14 C125 1.412(6) . ?
O15 C114 1.227(7) . ?
O16 C116 1.205(9) . ?
O17 C116 1.337(8) . ?
O17 C117 1.453(10) . ?
O18 C126 1.236(6) . ?
O19 C128 1.177(6) . ?
O20 C128 1.337(6) . ?
O20 C129 1.477(7) . ?
N1 C58 1.357(7) . ?
N1 C59 1.449(7) . ?
N1 H1A 0.8800 . ?
N2 C46 1.324(7) . ?
N2 C47 1.465(7) . ?
N2 H2 0.8800 . ?
N3 C126 1.347(7) . ?
N3 C127 1.474(6) . ?
N3 H3A 0.8800 . ?
N4 C114 1.338(7) . ?
N4 C115 1.460(7) . ?
N4 H4 0.8800 . ?
C1 C2 1.389(7) . ?
C1 C10 1.397(7) . ?
C2 C3 1.383(7) . ?
C2 C44 1.519(7) . ?
C3 C4 1.412(8) . ?
C3 H3 0.9500 . ?
C4 C9 1.387(8) . ?
C4 C5 1.525(8) . ?
C5 C7 1.520(9) . ?
C5 C8 1.522(9) . ?
C5 C6 1.526(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.396(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.515(7) . ?
C11 C13 1.528(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.368(7) . ?
C12 C21 1.394(7) . ?
C13 C14 1.376(7) . ?
C14 C15 1.392(8) . ?
C14 H14 0.9500 . ?
C15 C20 1.387(8) . ?
C15 C16 1.505(9) . ?
C16 C18 1.478(12) . ?
C16 C19 1.538(11) . ?
C16 C17 1.536(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.371(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.521(7) . ?
C22 C32 1.512(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.373(7) . ?
C23 C32 1.377(7) . ?
C24 C25 1.400(7) . ?
C24 C33 1.525(7) . ?
C25 C26 1.386(7) . ?
C25 H25 0.9500 . ?
C26 C31 1.376(7) . ?
C26 C27 1.522(7) . ?
C27 C30 1.510(8) . ?
C27 C29 1.534(8) . ?
C27 C28 1.544(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.409(7) . ?
C31 H31 0.9500 . ?
C33 C35 1.522(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C43 1.372(7) . ?
C34 C35 1.392(7) . ?
C35 C36 1.393(7) . ?
C36 C37 1.375(7) . ?
C36 H36 0.9500 . ?
C37 C42 1.383(7) . ?
C37 C38 1.536(8) . ?
C38 C40 1.460(14) . ?
C38 C39 1.468(14) . ?
C38 C41 1.514(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.389(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.509(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.523(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 C48 1.501(8) . ?
C47 C50 1.551(7) . ?
C47 H47 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.506(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.388(8) . ?
C51 C56 1.392(9) . ?
C52 C53 1.398(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.508(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 C60 1.505(8) . ?
C59 C62 1.533(8) . ?
C59 H59 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.509(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.390(9) . ?
C63 C64 1.390(8) . ?
C64 C65 1.363(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.367(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(9) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.391(7) . ?
C69 C78 1.402(7) . ?
C70 C71 1.385(7) . ?
C70 C112 1.507(7) . ?
C71 C72 1.394(8) . ?
C71 H71 0.9500 . ?
C72 C77 1.400(8) . ?
C72 C73 1.530(8) . ?
C73 C75 1.420(9) . ?
C73 C76 1.425(9) . ?
C73 C74 1.660(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.392(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.513(7) . ?
C79 C81 1.502(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.375(7) . ?
C80 C89 1.389(7) . ?
C81 C82 1.411(8) . ?
C82 C83 1.386(8) . ?
C82 H82 0.9500 . ?
C83 C88 1.390(8) . ?
C83 C84 1.537(8) . ?
C84 C85 1.505(10) . ?
C84 C87 1.504(9) . ?
C84 C86 1.520(10) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.397(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.503(8) . ?
C90 C92 1.509(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.394(7) . ?
C91 C100 1.399(7) . ?
C92 C93 1.395(7) . ?
C93 C94 1.376(7) . ?
C93 H93 0.9500 . ?
C94 C99 1.388(7) . ?
C94 C95 1.533(7) . ?
C95 C98 1.528(8) . ?
C95 C96 1.526(8) . ?
C95 C97 1.526(8) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.368(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.505(7) . ?
C101 C103 1.521(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C111 1.379(7) . ?
C102 C103 1.392(7) . ?
C103 C104 1.391(7) . ?
C104 C105 1.394(8) . ?
C104 H104 0.9500 . ?
C105 C110 1.400(8) . ?
C105 C106 1.530(8) . ?
C106 C108 1.382(16) . ?
C106 C107 1.406(12) . ?
C106 C109 1.417(14) . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C110 C111 1.374(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.524(8) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.508(8) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C115 C116 1.508(9) . ?
C115 C118 1.564(8) . ?
C115 H115 1.0000 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 C119 1.494(8) . ?
C118 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
C119 C120 1.356(9) . ?
C119 C124 1.363(9) . ?
C120 C121 1.399(9) . ?
C120 H120 0.9500 . ?
C121 C122 1.322(11) . ?
C121 H121 0.9500 . ?
C122 C123 1.375(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.388(11) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.503(7) . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C127 C130 1.526(7) . ?
C127 C128 1.524(7) . ?
C127 H127 1.0000 . ?
C129 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C130 C131 1.505(9) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C136 1.249(10) . ?
C131 C132 1.442(12) . ?
C132 C133 1.67(2) . ?
C132 H132 0.9500 . ?
C133 C134 1.41(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.20(2) . ?
C134 H134 0.9500 . ?
C135 C136 1.438(11) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.4(5) . . . . ?
C10 C1 C2 C3 0.8(8) . . . . ?
O1 C1 C2 C44 -2.2(7) . . . . ?
C10 C1 C2 C44 177.9(5) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C44 C2 C3 C4 -176.7(5) . . . . ?
C2 C3 C4 C9 -1.4(8) . . . . ?
C2 C3 C4 C5 -179.6(5) . . . . ?
C9 C4 C5 C7 54.4(8) . . . . ?
C3 C4 C5 C7 -127.4(6) . . . . ?
C9 C4 C5 C8 -64.6(8) . . . . ?
C3 C4 C5 C8 113.5(7) . . . . ?
C9 C4 C5 C6 173.7(5) . . . . ?
C3 C4 C5 C6 -8.1(8) . . . . ?
C3 C4 C9 C10 1.3(8) . . . . ?
C5 C4 C9 C10 179.6(5) . . . . ?
O1 C1 C10 C9 179.4(5) . . . . ?
C2 C1 C10 C9 -0.8(8) . . . . ?
O1 C1 C10 C11 5.0(8) . . . . ?
C2 C1 C10 C11 -175.2(5) . . . . ?
C4 C9 C10 C1 -0.3(8) . . . . ?
C4 C9 C10 C11 174.0(5) . . . . ?
C1 C10 C11 C13 69.8(6) . . . . ?
C9 C10 C11 C13 -104.4(6) . . . . ?
C45 O2 C12 C13 -99.8(5) . . . . ?
C45 O2 C12 C21 87.5(5) . . . . ?
C21 C12 C13 C14 0.4(8) . . . . ?
O2 C12 C13 C14 -172.1(5) . . . . ?
C21 C12 C13 C11 176.7(5) . . . . ?
O2 C12 C13 C11 4.2(7) . . . . ?
C10 C11 C13 C12 -110.9(6) . . . . ?
C10 C11 C13 C14 65.3(6) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C11 C13 C14 C15 -175.6(5) . . . . ?
C13 C14 C15 C20 -2.6(9) . . . . ?
C13 C14 C15 C16 176.0(6) . . . . ?
C20 C15 C16 C18 -71.3(10) . . . . ?
C14 C15 C16 C18 110.2(9) . . . . ?
C20 C15 C16 C19 50.7(11) . . . . ?
C14 C15 C16 C19 -127.8(8) . . . . ?
C20 C15 C16 C17 169.4(8) . . . . ?
C14 C15 C16 C17 -9.0(12) . . . . ?
C14 C15 C20 C21 3.4(9) . . . . ?
C16 C15 C20 C21 -175.1(7) . . . . ?
C15 C20 C21 C12 -2.3(8) . . . . ?
C15 C20 C21 C22 173.3(6) . . . . ?
C13 C12 C21 C20 0.3(8) . . . . ?
O2 C12 C21 C20 172.8(5) . . . . ?
C13 C12 C21 C22 -175.1(5) . . . . ?
O2 C12 C21 C22 -2.6(7) . . . . ?
C20 C21 C22 C32 -66.4(6) . . . . ?
C12 C21 C22 C32 108.9(6) . . . . ?
O3 C23 C24 C25 -179.7(4) . . . . ?
C32 C23 C24 C25 1.2(7) . . . . ?
O3 C23 C24 C33 4.9(8) . . . . ?
C32 C23 C24 C33 -174.1(5) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C33 C24 C25 C26 174.9(5) . . . . ?
C24 C25 C26 C31 -0.8(7) . . . . ?
C24 C25 C26 C27 179.0(5) . . . . ?
C31 C26 C27 C30 -14.2(7) . . . . ?
C25 C26 C27 C30 166.1(5) . . . . ?
C31 C26 C27 C29 106.9(6) . . . . ?
C25 C26 C27 C29 -72.8(6) . . . . ?
C31 C26 C27 C28 -134.1(6) . . . . ?
C25 C26 C27 C28 46.1(7) . . . . ?
C25 C26 C31 C32 1.5(7) . . . . ?
C27 C26 C31 C32 -178.3(5) . . . . ?
C24 C23 C32 C31 -0.5(7) . . . . ?
O3 C23 C32 C31 -179.6(4) . . . . ?
C24 C23 C32 C22 174.8(5) . . . . ?
O3 C23 C32 C22 -4.3(7) . . . . ?
C26 C31 C32 C23 -0.9(8) . . . . ?
C26 C31 C32 C22 -176.3(5) . . . . ?
C21 C22 C32 C23 -73.7(6) . . . . ?
C21 C22 C32 C31 101.6(5) . . . . ?
C23 C24 C33 C35 73.1(6) . . . . ?
C25 C24 C33 C35 -102.2(5) . . . . ?
C57 O4 C34 C43 83.2(6) . . . . ?
C57 O4 C34 C35 -103.5(5) . . . . ?
C43 C34 C35 C36 0.8(7) . . . . ?
O4 C34 C35 C36 -172.4(4) . . . . ?
C43 C34 C35 C33 175.3(5) . . . . ?
O4 C34 C35 C33 2.1(7) . . . . ?
C24 C33 C35 C36 67.8(6) . . . . ?
C24 C33 C35 C34 -106.6(5) . . . . ?
C34 C35 C36 C37 -1.0(8) . . . . ?
C33 C35 C36 C37 -175.7(5) . . . . ?
C35 C36 C37 C42 0.4(9) . . . . ?
C35 C36 C37 C38 179.5(6) . . . . ?
C36 C37 C38 C40 87.0(12) . . . . ?
C42 C37 C38 C40 -94.0(12) . . . . ?
C36 C37 C38 C39 -36.3(13) . . . . ?
C42 C37 C38 C39 142.7(11) . . . . ?
C36 C37 C38 C41 -152.5(7) . . . . ?
C42 C37 C38 C41 26.5(10) . . . . ?
C36 C37 C42 C43 0.2(9) . . . . ?
C38 C37 C42 C43 -178.8(6) . . . . ?
C35 C34 C43 C42 -0.2(7) . . . . ?
O4 C34 C43 C42 172.7(5) . . . . ?
C35 C34 C43 C44 -175.3(5) . . . . ?
O4 C34 C43 C44 -2.3(7) . . . . ?
C37 C42 C43 C34 -0.3(8) . . . . ?
C37 C42 C43 C44 175.0(5) . . . . ?
C34 C43 C44 C2 108.9(6) . . . . ?
C42 C43 C44 C2 -66.0(6) . . . . ?
C3 C2 C44 C43 104.7(6) . . . . ?
C1 C2 C44 C43 -72.4(6) . . . . ?
C12 O2 C45 C46 -153.4(4) . . . . ?
C47 N2 C46 O5 8.1(8) . . . . ?
C47 N2 C46 C45 -175.2(5) . . . . ?
O2 C45 C46 O5 -163.4(5) . . . . ?
O2 C45 C46 N2 19.8(7) . . . . ?
C46 N2 C47 C48 141.4(5) . . . . ?
C46 N2 C47 C50 -95.9(6) . . . . ?
C49 O7 C48 O6 5.2(8) . . . . ?
C49 O7 C48 C47 -173.0(5) . . . . ?
N2 C47 C48 O6 16.3(8) . . . . ?
C50 C47 C48 O6 -108.5(6) . . . . ?
N2 C47 C48 O7 -165.6(4) . . . . ?
C50 C47 C48 O7 69.6(6) . . . . ?
N2 C47 C50 C51 -78.1(6) . . . . ?
C48 C47 C50 C51 45.0(6) . . . . ?
C47 C50 C51 C52 -98.8(6) . . . . ?
C47 C50 C51 C56 77.3(7) . . . . ?
C56 C51 C52 C53 -1.8(9) . . . . ?
C50 C51 C52 C53 174.5(5) . . . . ?
C51 C52 C53 C54 1.9(9) . . . . ?
C52 C53 C54 C55 -0.6(10) . . . . ?
C53 C54 C55 C56 -0.7(9) . . . . ?
C54 C55 C56 C51 0.8(9) . . . . ?
C52 C51 C56 C55 0.4(9) . . . . ?
C50 C51 C56 C55 -175.8(5) . . . . ?
C34 O4 C57 C58 -149.3(4) . . . . ?
C59 N1 C58 O8 6.5(8) . . . . ?
C59 N1 C58 C57 -177.3(4) . . . . ?
O4 C57 C58 O8 -163.9(4) . . . . ?
O4 C57 C58 N1 19.8(6) . . . . ?
C58 N1 C59 C60 151.5(5) . . . . ?
C58 N1 C59 C62 -84.1(6) . . . . ?
C61 O10 C60 O9 5.5(8) . . . . ?
C61 O10 C60 C59 -173.8(5) . . . . ?
N1 C59 C60 O9 9.3(8) . . . . ?
C62 C59 C60 O9 -116.6(6) . . . . ?
N1 C59 C60 O10 -171.5(4) . . . . ?
C62 C59 C60 O10 62.6(6) . . . . ?
N1 C59 C62 C63 -82.0(6) . . . . ?
C60 C59 C62 C63 41.5(7) . . . . ?
C59 C62 C63 C68 -114.3(6) . . . . ?
C59 C62 C63 C64 64.5(7) . . . . ?
C68 C63 C64 C65 0.5(9) . . . . ?
C62 C63 C64 C65 -178.2(6) . . . . ?
C63 C64 C65 C66 -2.5(10) . . . . ?
C64 C65 C66 C67 3.5(11) . . . . ?
C65 C66 C67 C68 -2.7(12) . . . . ?
C66 C67 C68 C63 0.8(12) . . . . ?
C64 C63 C68 C67 0.3(10) . . . . ?
C62 C63 C68 C67 179.1(7) . . . . ?
O11 C69 C70 C71 -179.0(5) . . . . ?
C78 C69 C70 C71 1.6(8) . . . . ?
O11 C69 C70 C112 5.1(8) . . . . ?
C78 C69 C70 C112 -174.3(5) . . . . ?
C69 C70 C71 C72 -0.3(9) . . . . ?
C112 C70 C71 C72 175.5(5) . . . . ?
C70 C71 C72 C77 -0.7(9) . . . . ?
C70 C71 C72 C73 -178.0(6) . . . . ?
C71 C72 C73 C75 -45.3(10) . . . . ?
C77 C72 C73 C75 137.5(8) . . . . ?
C71 C72 C73 C76 169.3(8) . . . . ?
C77 C72 C73 C76 -7.9(11) . . . . ?
C71 C72 C73 C74 61.0(8) . . . . ?
C77 C72 C73 C74 -116.1(7) . . . . ?
C71 C72 C77 C78 0.5(9) . . . . ?
C73 C72 C77 C78 177.8(6) . . . . ?
C72 C77 C78 C69 0.7(8) . . . . ?
C72 C77 C78 C79 -176.7(5) . . . . ?
O11 C69 C78 C77 178.8(5) . . . . ?
C70 C69 C78 C77 -1.8(8) . . . . ?
O11 C69 C78 C79 -3.7(7) . . . . ?
C70 C69 C78 C79 175.7(5) . . . . ?
C77 C78 C79 C81 101.5(6) . . . . ?
C69 C78 C79 C81 -75.9(6) . . . . ?
C113 O12 C80 C81 86.7(6) . . . . ?
C113 O12 C80 C89 -96.1(5) . . . . ?
C89 C80 C81 C82 -1.3(7) . . . . ?
O12 C80 C81 C82 175.8(4) . . . . ?
C89 C80 C81 C79 -178.3(5) . . . . ?
O12 C80 C81 C79 -1.2(7) . . . . ?
C78 C79 C81 C80 108.4(6) . . . . ?
C78 C79 C81 C82 -68.5(6) . . . . ?
C80 C81 C82 C83 2.1(8) . . . . ?
C79 C81 C82 C83 179.2(5) . . . . ?
C81 C82 C83 C88 -1.8(8) . . . . ?
C81 C82 C83 C84 -178.4(5) . . . . ?
C82 C83 C84 C85 90.3(7) . . . . ?
C88 C83 C84 C85 -86.1(8) . . . . ?
C82 C83 C84 C87 -149.4(6) . . . . ?
C88 C83 C84 C87 34.1(8) . . . . ?
C82 C83 C84 C86 -28.1(9) . . . . ?
C88 C83 C84 C86 155.4(7) . . . . ?
C82 C83 C88 C89 0.7(8) . . . . ?
C84 C83 C88 C89 177.3(5) . . . . ?
C81 C80 C89 C88 0.3(8) . . . . ?
O12 C80 C89 C88 -176.8(4) . . . . ?
C81 C80 C89 C90 174.0(5) . . . . ?
O12 C80 C89 C90 -3.1(7) . . . . ?
C83 C88 C89 C80 0.1(8) . . . . ?
C83 C88 C89 C90 -173.9(5) . . . . ?
C80 C89 C90 C92 -102.1(6) . . . . ?
C88 C89 C90 C92 71.5(6) . . . . ?
O13 C91 C92 C93 179.9(5) . . . . ?
C100 C91 C92 C93 -1.4(7) . . . . ?
O13 C91 C92 C90 5.5(8) . . . . ?
C100 C91 C92 C90 -175.8(5) . . . . ?
C89 C90 C92 C91 73.8(7) . . . . ?
C89 C90 C92 C93 -100.4(6) . . . . ?
C91 C92 C93 C94 0.0(8) . . . . ?
C90 C92 C93 C94 174.4(5) . . . . ?
C92 C93 C94 C99 2.0(8) . . . . ?
C92 C93 C94 C95 -178.8(5) . . . . ?
C93 C94 C95 C98 133.3(6) . . . . ?
C99 C94 C95 C98 -47.6(7) . . . . ?
C93 C94 C95 C96 12.7(7) . . . . ?
C99 C94 C95 C96 -168.1(5) . . . . ?
C93 C94 C95 C97 -106.8(6) . . . . ?
C99 C94 C95 C97 72.3(6) . . . . ?
C93 C94 C99 C100 -2.8(8) . . . . ?
C95 C94 C99 C100 178.0(5) . . . . ?
C94 C99 C100 C91 1.6(8) . . . . ?
C94 C99 C100 C101 -173.0(5) . . . . ?
O13 C91 C100 C99 179.4(4) . . . . ?
C92 C91 C100 C99 0.6(8) . . . . ?
O13 C91 C100 C101 -5.9(7) . . . . ?
C92 C91 C100 C101 175.4(5) . . . . ?
C99 C100 C101 C103 100.7(6) . . . . ?
C91 C100 C101 C103 -73.8(6) . . . . ?
C125 O14 C102 C111 -99.2(6) . . . . ?
C125 O14 C102 C103 86.8(6) . . . . ?
C111 C102 C103 C104 -2.6(8) . . . . ?
O14 C102 C103 C104 171.2(5) . . . . ?
C111 C102 C103 C101 -176.7(5) . . . . ?
O14 C102 C103 C101 -2.9(8) . . . . ?
C100 C101 C103 C102 110.7(6) . . . . ?
C100 C101 C103 C104 -63.3(6) . . . . ?
C102 C103 C104 C105 0.0(8) . . . . ?
C101 C103 C104 C105 174.4(5) . . . . ?
C103 C104 C105 C110 3.0(8) . . . . ?
C103 C104 C105 C106 -176.7(6) . . . . ?
C104 C105 C106 C108 -112.2(14) . . . . ?
C110 C105 C106 C108 68.1(15) . . . . ?
C104 C105 C106 C107 11.5(14) . . . . ?
C110 C105 C106 C107 -168.2(12) . . . . ?
C104 C105 C106 C109 134.6(17) . . . . ?
C110 C105 C106 C109 -45.0(18) . . . . ?
C104 C105 C110 C111 -3.6(8) . . . . ?
C106 C105 C110 C111 176.1(6) . . . . ?
C103 C102 C111 C110 2.0(8) . . . . ?
O14 C102 C111 C110 -171.8(5) . . . . ?
C103 C102 C111 C112 173.5(5) . . . . ?
O14 C102 C111 C112 -0.3(8) . . . . ?
C105 C110 C111 C102 1.2(8) . . . . ?
C105 C110 C111 C112 -170.6(5) . . . . ?
C71 C70 C112 C111 -103.3(6) . . . . ?
C69 C70 C112 C111 72.4(6) . . . . ?
C102 C111 C112 C70 -106.2(6) . . . . ?
C110 C111 C112 C70 65.3(6) . . . . ?
C80 O12 C113 C114 -147.0(4) . . . . ?
C115 N4 C114 O15 10.4(8) . . . . ?
C115 N4 C114 C113 -169.5(5) . . . . ?
O12 C113 C114 O15 -171.3(5) . . . . ?
O12 C113 C114 N4 8.6(7) . . . . ?
C114 N4 C115 C116 146.4(5) . . . . ?
C114 N4 C115 C118 -90.2(6) . . . . ?
C117 O17 C116 O16 3.2(11) . . . . ?
C117 O17 C116 C115 -175.3(6) . . . . ?
N4 C115 C116 O16 14.7(9) . . . . ?
C118 C115 C116 O16 -109.6(8) . . . . ?
N4 C115 C116 O17 -166.8(5) . . . . ?
C118 C115 C116 O17 68.9(7) . . . . ?
N4 C115 C118 C119 -82.2(7) . . . . ?
C116 C115 C118 C119 40.7(7) . . . . ?
C115 C118 C119 C120 72.7(8) . . . . ?
C115 C118 C119 C124 -106.4(7) . . . . ?
C124 C119 C120 C121 1.2(11) . . . . ?
C118 C119 C120 C121 -178.0(6) . . . . ?
C119 C120 C121 C122 -2.4(12) . . . . ?
C120 C121 C122 C123 3.6(15) . . . . ?
C121 C122 C123 C124 -3.8(17) . . . . ?
C120 C119 C124 C123 -1.3(13) . . . . ?
C118 C119 C124 C123 177.8(8) . . . . ?
C122 C123 C124 C119 2.6(16) . . . . ?
C102 O14 C125 C126 -150.6(4) . . . . ?
C127 N3 C126 O18 8.9(8) . . . . ?
C127 N3 C126 C125 -174.2(4) . . . . ?
O14 C125 C126 O18 -164.8(4) . . . . ?
O14 C125 C126 N3 18.1(6) . . . . ?
C126 N3 C127 C130 -95.4(6) . . . . ?
C126 N3 C127 C128 141.0(5) . . . . ?
C129 O20 C128 O19 5.0(9) . . . . ?
C129 O20 C128 C127 -174.2(5) . . . . ?
N3 C127 C128 O19 19.6(8) . . . . ?
C130 C127 C128 O19 -104.9(7) . . . . ?
N3 C127 C128 O20 -161.2(5) . . . . ?
C130 C127 C128 O20 74.3(6) . . . . ?
N3 C127 C130 C131 -69.9(6) . . . . ?
C128 C127 C130 C131 52.4(6) . . . . ?
C127 C130 C131 C136 79.3(10) . . . . ?
C127 C130 C131 C132 -86.7(8) . . . . ?
C136 C131 C132 C133 8.0(11) . . . . ?
C130 C131 C132 C133 175.8(6) . . . . ?
C131 C132 C133 C134 36(2) . . . . ?
C132 C133 C134 C135 -74(3) . . . . ?
C133 C134 C135 C136 76(3) . . . . ?
C132 C131 C136 C135 -10.9(14) . . . . ?
C130 C131 C136 C135 -177.5(8) . . . . ?
C134 C135 C136 C131 -42(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658708
