#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/10/7201023.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_7201023
loop_
_publ_author_name
'Pal, Asish'
'Basit, Hajra'
'Sen, Saikat'
'Aswal, Vinod K.'
'Bhattacharya, Santanu'
_publ_section_title
;
 Structure and properties of two component hydrogels comprising
 lithocholic acid and organic amines
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4325
_journal_paper_doi               10.1039/b903407b
_journal_volume                  19
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C24 H39 O3), C6 H18 N2'
_chemical_formula_sum            'C54 H96 N2 O6'
_chemical_formula_weight         869.33
_chemical_name_systematic
;
(6-ammoniohexyl)ammonium bislithocholate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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
_cell_angle_alpha                90
_cell_angle_beta                 117.454(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.292(8)
_cell_length_b                   7.694(3)
_cell_length_c                   19.957(8)
_cell_measurement_temperature    291(2)
_cell_volume                     2628.7(18)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19572
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2290
_reflns_number_total             5217
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b903407b.txt
_cod_data_source_block           LCA_HDA
_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_cell_volume        2628.5(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7201023
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+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
C37 C 0.4775(3) 0.3320(8) 0.6015(3) 0.0428(17) Uani 1 1 d . . .
C38 C 0.5307(3) 0.1993(8) 0.6601(3) 0.0427(16) Uani 1 1 d . . .
H38 H 0.5316 0.2307 0.7080 0.051 Uiso 1 1 calc R . .
C33 C 0.6493(3) 0.3863(8) 0.7014(3) 0.0431(16) Uani 1 1 d . . .
H33 H 0.6532 0.3987 0.7519 0.052 Uiso 1 1 calc R . .
C32 C 0.6157(3) 0.2039(8) 0.6737(3) 0.0420(16) Uani 1 1 d . . .
H32 H 0.6156 0.1840 0.6251 0.050 Uiso 1 1 calc R . .
O4 O 0.8430(2) 0.4946(6) 0.9506(2) 0.0636(13) Uani 1 1 d . . .
H4O H 0.8610 0.5910 0.9668 0.095 Uiso 1 1 calc R . .
C28 C 0.8006(3) 0.2978(8) 0.8481(3) 0.0542(18) Uani 1 1 d . . .
H28A H 0.7525 0.2849 0.8520 0.065 Uiso 1 1 calc R . .
H28B H 0.8373 0.2114 0.8807 0.065 Uiso 1 1 calc R . .
C36 C 0.5093(3) 0.5130(8) 0.6359(4) 0.060(2) Uani 1 1 d . . .
H36A H 0.4784 0.6028 0.6007 0.072 Uiso 1 1 calc R . .
H36B H 0.5048 0.5276 0.6820 0.072 Uiso 1 1 calc R . .
C29 C 0.7837(3) 0.2630(8) 0.7668(3) 0.0523(18) Uani 1 1 d . . .
H29 H 0.8343 0.2665 0.7664 0.063 Uiso 1 1 calc R . .
C27 C 0.8335(3) 0.4754(9) 0.8755(3) 0.0553(18) Uani 1 1 d . . .
H27 H 0.8849 0.4838 0.8770 0.066 Uiso 1 1 calc R . .
C34 C 0.7335(4) 0.4029(8) 0.7116(3) 0.0469(18) Uani 1 1 d . . .
C35 C 0.5944(3) 0.5320(8) 0.6531(4) 0.061(2) Uani 1 1 d . . .
H35A H 0.6138 0.6418 0.6789 0.073 Uiso 1 1 calc R . .
H35B H 0.5968 0.5376 0.6056 0.073 Uiso 1 1 calc R . .
C42 C 0.4772(3) 0.3100(9) 0.5258(3) 0.0591(19) Uani 1 1 d . . .
H42A H 0.4564 0.1978 0.5054 0.089 Uiso 1 1 calc R . .
H42B H 0.5296 0.3194 0.5325 0.089 Uiso 1 1 calc R . .
H42C H 0.4454 0.3988 0.4918 0.089 Uiso 1 1 calc R . .
C41 C 0.3974(3) 0.2805(8) 0.5959(3) 0.0513(18) Uani 1 1 d . . .
H41 H 0.3965 0.3225 0.6418 0.062 Uiso 1 1 calc R . .
O6 O 0.0894(3) 0.3930(10) 0.4975(3) 0.112(2) Uani 1 1 d . . .
C26 C 0.7810(3) 0.6139(8) 0.8235(3) 0.0569(18) Uani 1 1 d . . .
H26A H 0.8042 0.7276 0.8407 0.068 Uiso 1 1 calc R . .
H26B H 0.7308 0.6115 0.8237 0.068 Uiso 1 1 calc R . .
C48 C 0.0997(4) 0.2937(11) 0.4559(4) 0.067(2) Uani 1 1 d . . .
C44 C 0.3222(3) 0.3516(8) 0.5273(3) 0.0550(17) Uani 1 1 d . . .
H44 H 0.3227 0.3095 0.4812 0.066 Uiso 1 1 calc R . .
C31 C 0.6663(3) 0.0647(7) 0.7284(3) 0.0630(18) Uani 1 1 d . . .
H31A H 0.6456 -0.0492 0.7083 0.076 Uiso 1 1 calc R . .
H31B H 0.6653 0.0780 0.7762 0.076 Uiso 1 1 calc R . .
O5 O 0.0516(3) 0.1851(9) 0.4154(4) 0.129(2) Uani 1 1 d . . .
C30 C 0.7510(3) 0.0787(8) 0.7409(4) 0.0685(19) Uani 1 1 d . . .
H30A H 0.7528 0.0511 0.6943 0.082 Uiso 1 1 calc R . .
H30B H 0.7833 -0.0049 0.7789 0.082 Uiso 1 1 calc R . .
C46 C 0.2483(3) 0.2841(10) 0.5268(3) 0.066(2) Uani 1 1 d . . .
H46A H 0.2408 0.3431 0.5659 0.080 Uiso 1 1 calc R . .
H46B H 0.2546 0.1611 0.5389 0.080 Uiso 1 1 calc R . .
C25 C 0.7700(4) 0.5809(8) 0.7446(3) 0.0549(18) Uani 1 1 d . . .
H25A H 0.8204 0.5891 0.7451 0.066 Uiso 1 1 calc R . .
H25B H 0.7369 0.6716 0.7115 0.066 Uiso 1 1 calc R . .
C43 C 0.7366(4) 0.3835(10) 0.6366(3) 0.073(2) Uani 1 1 d . . .
H43A H 0.7013 0.4649 0.6005 0.109 Uiso 1 1 calc R . .
H43B H 0.7218 0.2674 0.6177 0.109 Uiso 1 1 calc R . .
H43C H 0.7888 0.4060 0.6444 0.109 Uiso 1 1 calc R . .
C47 C 0.1747(3) 0.3098(11) 0.4505(3) 0.082(2) Uani 1 1 d . . .
H47A H 0.1767 0.4240 0.4309 0.098 Uiso 1 1 calc R . .
H47B H 0.1748 0.2242 0.4149 0.098 Uiso 1 1 calc R . .
C9 C 0.3535(3) 0.8164(8) 0.7940(3) 0.0483(18) Uani 1 1 d . . .
H9 H 0.3508 0.8045 0.7439 0.058 Uiso 1 1 calc R . .
C10 C 0.2677(3) 0.8039(9) 0.7820(4) 0.0538(19) Uani 1 1 d . . .
C5 C 0.2351(4) 0.6225(9) 0.7510(4) 0.0575(19) Uani 1 1 d . . .
H5 H 0.1855 0.6117 0.7530 0.069 Uiso 1 1 calc R . .
C8 C 0.4047(3) 0.6692(9) 0.8417(3) 0.0474(17) Uani 1 1 d . . .
H8 H 0.4066 0.6773 0.8916 0.057 Uiso 1 1 calc R . .
C2 C 0.1984(4) 0.9120(10) 0.6439(4) 0.075(2) Uani 1 1 d . . .
H2A H 0.1626 0.9996 0.6112 0.090 Uiso 1 1 calc R . .
H2B H 0.2468 0.9209 0.6406 0.090 Uiso 1 1 calc R . .
O1 O 0.1503(3) 0.7119(8) 0.5417(3) 0.1009(18) Uani 1 1 d . . .
H1O H 0.1405 0.6093 0.5301 0.151 Uiso 1 1 calc R . .
C11 C 0.3919(3) 0.9941(8) 0.8251(4) 0.064(2) Uani 1 1 d . . .
H11A H 0.3626 1.0829 0.7884 0.076 Uiso 1 1 calc R . .
H11B H 0.3875 1.0184 0.8707 0.076 Uiso 1 1 calc R . .
C3 C 0.1640(4) 0.7367(11) 0.6190(4) 0.067(2) Uani 1 1 d . . .
H3 H 0.1139 0.7311 0.6203 0.080 Uiso 1 1 calc R . .
C17 C 0.6098(3) 0.8378(7) 0.9023(3) 0.0384(15) Uani 1 1 d . . .
H17 H 0.6071 0.8579 0.8527 0.046 Uiso 1 1 calc R . .
C1 C 0.2139(4) 0.9431(10) 0.7243(4) 0.071(2) Uani 1 1 d . . .
H1A H 0.1644 0.9456 0.7258 0.086 Uiso 1 1 calc R . .
H1B H 0.2380 1.0564 0.7402 0.086 Uiso 1 1 calc R . .
C14 C 0.4875(3) 0.6955(8) 0.8527(3) 0.0427(17) Uani 1 1 d . . .
H14 H 0.4830 0.7055 0.8019 0.051 Uiso 1 1 calc R . .
O3 O 0.9072(3) 0.8020(7) 0.9991(3) 0.0839(17) Uani 1 1 d . . .
C4 C 0.2168(4) 0.6005(9) 0.6699(4) 0.064(2) Uani 1 1 d . . .
H4A H 0.2653 0.6020 0.6663 0.077 Uiso 1 1 calc R . .
H4B H 0.1928 0.4877 0.6525 0.077 Uiso 1 1 calc R . .
C13 C 0.5257(3) 0.8602(8) 0.8931(3) 0.0408(16) Uani 1 1 d . . .
C12 C 0.4771(3) 1.0094(8) 0.8433(4) 0.0581(19) Uani 1 1 d . . .
H12A H 0.4977 1.1188 0.8689 0.070 Uiso 1 1 calc R . .
H12B H 0.4812 1.0097 0.7966 0.070 Uiso 1 1 calc R . .
C20 C 0.6763(3) 0.9555(7) 0.9598(3) 0.0479(17) Uani 1 1 d . . .
H20 H 0.6801 0.9331 1.0098 0.057 Uiso 1 1 calc R . .
C18 C 0.5297(3) 0.8736(9) 0.9711(3) 0.063(2) Uani 1 1 d . . .
H18A H 0.4778 0.8712 0.9661 0.094 Uiso 1 1 calc R . .
H18B H 0.5547 0.9806 0.9945 0.094 Uiso 1 1 calc R . .
H18C H 0.5591 0.7775 1.0016 0.094 Uiso 1 1 calc R . .
C22 C 0.7544(3) 0.9038(8) 0.9631(3) 0.0502(18) Uani 1 1 d . . .
H22A H 0.7580 0.7780 0.9634 0.060 Uiso 1 1 calc R . .
H22B H 0.7560 0.9457 0.9180 0.060 Uiso 1 1 calc R . .
C6 C 0.2874(3) 0.4778(8) 0.7995(4) 0.071(2) Uani 1 1 d . . .
H6A H 0.2655 0.3666 0.7766 0.085 Uiso 1 1 calc R . .
H6B H 0.2891 0.4813 0.8489 0.085 Uiso 1 1 calc R . .
C19 C 0.2621(4) 0.8345(11) 0.8559(4) 0.088(3) Uani 1 1 d . . .
H19A H 0.2089 0.8204 0.8464 0.132 Uiso 1 1 calc R . .
H19B H 0.2794 0.9502 0.8739 0.132 Uiso 1 1 calc R . .
H19C H 0.2946 0.7519 0.8933 0.132 Uiso 1 1 calc R . .
O2 O 0.9598(3) 1.0123(7) 1.0814(3) 0.0957(18) Uani 1 1 d . . .
C23 C 0.8241(3) 0.9752(10) 1.0318(3) 0.076(2) Uani 1 1 d . . .
H23A H 0.8206 1.1010 1.0310 0.092 Uiso 1 1 calc R . .
H23B H 0.8219 0.9347 1.0768 0.092 Uiso 1 1 calc R . .
C24 C 0.9019(4) 0.9244(11) 1.0370(5) 0.071(2) Uani 1 1 d . . .
C7 C 0.3700(3) 0.4933(7) 0.8088(3) 0.0591(17) Uani 1 1 d . . .
H7A H 0.4024 0.4018 0.8419 0.071 Uiso 1 1 calc R . .
H7B H 0.3691 0.4791 0.7601 0.071 Uiso 1 1 calc R . .
N1 N -0.0116(3) 0.3722(8) 0.5549(3) 0.0686(17) Uani 1 1 d . . .
H1N H -0.0563 0.3210 0.5235 0.103 Uiso 1 1 calc R . .
H2N H 0.0190 0.3814 0.5327 0.103 Uiso 1 1 calc R . .
H3N H -0.0216 0.4776 0.5668 0.103 Uiso 1 1 calc R . .
C54 C -0.0191(4) -0.0389(11) 0.8827(4) 0.082(2) Uani 1 1 d . . .
H54A H -0.0261 0.0752 0.8993 0.099 Uiso 1 1 calc R . .
H54B H -0.0703 -0.0840 0.8482 0.099 Uiso 1 1 calc R . .
N2 N 0.0173(3) -0.1530(8) 0.9473(3) 0.0672(16) Uani 1 1 d . . .
H4N H 0.0286 -0.2540 0.9330 0.101 Uiso 1 1 calc R . .
H5N H -0.0154 -0.1710 0.9668 0.101 Uiso 1 1 calc R . .
H6N H 0.0609 -0.1042 0.9820 0.101 Uiso 1 1 calc R . .
C51 C 0.0251(5) 0.1269(15) 0.7346(5) 0.140(4) Uani 1 1 d . . .
H51A H 0.0369 0.0151 0.7197 0.168 Uiso 1 1 calc R . .
H51B H 0.0743 0.1831 0.7669 0.168 Uiso 1 1 calc R . .
C53 C 0.0285(5) -0.0237(12) 0.8432(4) 0.106(3) Uani 1 1 d . . .
H53A H 0.0355 -0.1374 0.8262 0.127 Uiso 1 1 calc R . .
H53B H 0.0795 0.0224 0.8771 0.127 Uiso 1 1 calc R . .
C50 C -0.0202(5) 0.2411(12) 0.6618(4) 0.103(3) Uani 1 1 d . . .
H50A H -0.0685 0.1837 0.6278 0.123 Uiso 1 1 calc R . .
H50B H -0.0332 0.3527 0.6757 0.123 Uiso 1 1 calc R . .
C52 C -0.0137(5) 0.1008(16) 0.7736(5) 0.140(4) Uani 1 1 d . . .
H52A H -0.0645 0.0524 0.7402 0.168 Uiso 1 1 calc R . .
H52B H -0.0222 0.2121 0.7915 0.168 Uiso 1 1 calc R . .
C49 C 0.0280(4) 0.2671(12) 0.6241(4) 0.087(3) Uani 1 1 d . . .
H49A H 0.0415 0.1548 0.6112 0.104 Uiso 1 1 calc R . .
H49B H 0.0762 0.3245 0.6585 0.104 Uiso 1 1 calc R . .
C39 C 0.4863(3) 0.0274(7) 0.6351(3) 0.0502(16) Uani 1 1 d . . .
H39A H 0.4996 -0.0492 0.6779 0.060 Uiso 1 1 calc R . .
H39B H 0.4979 -0.0310 0.5983 0.060 Uiso 1 1 calc R . .
C16 C 0.6274(3) 0.6431(8) 0.9206(3) 0.0569(17) Uani 1 1 d . . .
H16A H 0.6587 0.6264 0.9746 0.068 Uiso 1 1 calc R . .
H16B H 0.6558 0.5968 0.8952 0.068 Uiso 1 1 calc R . .
C21 C 0.6594(3) 1.1471(8) 0.9435(3) 0.0680(19) Uani 1 1 d . . .
H21A H 0.7036 1.2136 0.9779 0.102 Uiso 1 1 calc R . .
H21B H 0.6144 1.1783 0.9495 0.102 Uiso 1 1 calc R . .
H21C H 0.6495 1.1711 0.8926 0.102 Uiso 1 1 calc R . .
C15 C 0.5471(3) 0.5498(8) 0.8923(3) 0.0548(16) Uani 1 1 d . . .
H15A H 0.5416 0.4571 0.8573 0.066 Uiso 1 1 calc R . .
H15B H 0.5409 0.5019 0.9342 0.066 Uiso 1 1 calc R . .
C45 C 0.3215(4) 0.5481(10) 0.5244(4) 0.096(3) Uani 1 1 d . . .
H45A H 0.2690 0.5882 0.4939 0.144 Uiso 1 1 calc R . .
H45B H 0.3542 0.5872 0.5030 0.144 Uiso 1 1 calc R . .
H45C H 0.3407 0.5936 0.5747 0.144 Uiso 1 1 calc R . .
C40 C 0.4002(3) 0.0810(9) 0.6000(3) 0.0617(18) Uani 1 1 d . . .
H40A H 0.3767 0.0397 0.6308 0.074 Uiso 1 1 calc R . .
H40B H 0.3716 0.0317 0.5498 0.074 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
C42 C37 C38 112.3(5) . . ?
C42 C37 C36 111.1(5) . . ?
C38 C37 C36 105.7(4) . . ?
C42 C37 C41 110.7(5) . . ?
C38 C37 C41 100.3(5) . . ?
C36 C37 C41 116.1(5) . . ?
C39 C38 C37 104.5(4) . . ?
C39 C38 C32 118.0(5) . . ?
C37 C38 C32 113.8(5) . . ?
C39 C38 H38 106.6 . . ?
C37 C38 H38 106.6 . . ?
C32 C38 H38 106.6 . . ?
C32 C33 C35 112.6(4) . . ?
C32 C33 C34 111.5(5) . . ?
C35 C33 C34 113.6(5) . . ?
C32 C33 H33 106.2 . . ?
C35 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
C31 C32 C38 113.0(5) . . ?
C31 C32 C33 111.1(4) . . ?
C38 C32 C33 108.9(5) . . ?
C31 C32 H32 107.9 . . ?
C38 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C27 O4 H4O 109.5 . . ?
C27 C28 C29 113.2(5) . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C35 C36 C37 110.6(5) . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C28 C29 C34 113.4(5) . . ?
C28 C29 C30 111.8(5) . . ?
C34 C29 C30 112.4(5) . . ?
C28 C29 H29 106.2 . . ?
C34 C29 H29 106.2 . . ?
C30 C29 H29 106.2 . . ?
O4 C27 C28 107.7(5) . . ?
O4 C27 C26 111.6(5) . . ?
C28 C27 C26 110.8(5) . . ?
O4 C27 H27 108.9 . . ?
C28 C27 H27 108.9 . . ?
C26 C27 H27 108.9 . . ?
C29 C34 C43 109.8(5) . . ?
C29 C34 C25 107.8(5) . . ?
C43 C34 C25 106.7(5) . . ?
C29 C34 C33 108.4(5) . . ?
C43 C34 C33 112.1(5) . . ?
C25 C34 C33 112.0(5) . . ?
C36 C35 C33 115.5(5) . . ?
C36 C35 H35A 108.4 . . ?
C33 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C33 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 C37 104.0(5) . . ?
C40 C41 C44 113.0(5) . . ?
C37 C41 C44 117.8(5) . . ?
C40 C41 H41 107.1 . . ?
C37 C41 H41 107.1 . . ?
C44 C41 H41 107.1 . . ?
C27 C26 C25 109.0(5) . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O6 C48 O5 124.5(8) . . ?
O6 C48 C47 117.6(7) . . ?
O5 C48 C47 117.8(8) . . ?
C46 C44 C45 110.5(6) . . ?
C46 C44 C41 112.1(5) . . ?
C45 C44 C41 111.8(5) . . ?
C46 C44 H44 107.4 . . ?
C45 C44 H44 107.4 . . ?
C41 C44 H44 107.4 . . ?
C32 C31 C30 110.5(5) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C30 C29 111.1(5) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C44 C46 C47 113.5(5) . . ?
C44 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C44 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C26 C25 C34 114.2(5) . . ?
C26 C25 H25A 108.7 . . ?
C34 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C34 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C34 C43 H43A 109.5 . . ?
C34 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C34 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C47 C46 113.5(6) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C8 C9 C11 110.8(5) . . ?
C8 C9 C10 112.8(5) . . ?
C11 C9 C10 113.2(5) . . ?
C8 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C5 C10 C19 109.1(6) . . ?
C5 C10 C9 109.0(5) . . ?
C19 C10 C9 112.3(5) . . ?
C5 C10 C1 108.4(5) . . ?
C19 C10 C1 106.5(5) . . ?
C9 C10 C1 111.5(5) . . ?
C4 C5 C6 111.3(6) . . ?
C4 C5 C10 112.7(6) . . ?
C6 C5 C10 112.5(5) . . ?
C4 C5 H5 106.6 . . ?
C6 C5 H5 106.6 . . ?
C10 C5 H5 106.6 . . ?
C9 C8 C7 111.4(5) . . ?
C9 C8 C14 109.1(5) . . ?
C7 C8 C14 113.9(5) . . ?
C9 C8 H8 107.4 . . ?
C7 C8 H8 107.4 . . ?
C14 C8 H8 107.4 . . ?
C3 C2 C1 109.8(6) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 O1 H1O 109.5 . . ?
C12 C11 C9 115.6(5) . . ?
C12 C11 H11A 108.4 . . ?
C9 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C9 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
O1 C3 C2 108.0(6) . . ?
O1 C3 C4 111.3(6) . . ?
C2 C3 C4 110.6(5) . . ?
O1 C3 H3 109.0 . . ?
C2 C3 H3 109.0 . . ?
C4 C3 H3 109.0 . . ?
C16 C17 C20 111.9(4) . . ?
C16 C17 C13 103.8(5) . . ?
C20 C17 C13 118.8(4) . . ?
C16 C17 H17 107.2 . . ?
C20 C17 H17 107.2 . . ?
C13 C17 H17 107.2 . . ?
C2 C1 C10 114.4(6) . . ?
C2 C1 H1A 108.7 . . ?
C10 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C10 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C13 C14 C8 114.4(5) . . ?
C13 C14 C15 105.9(4) . . ?
C8 C14 C15 117.6(5) . . ?
C13 C14 H14 106.0 . . ?
C8 C14 H14 106.0 . . ?
C15 C14 H14 106.0 . . ?
C3 C4 C5 113.8(6) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C14 C13 C12 106.5(4) . . ?
C14 C13 C18 112.8(5) . . ?
C12 C13 C18 110.0(5) . . ?
C14 C13 C17 101.3(5) . . ?
C12 C13 C17 117.0(5) . . ?
C18 C13 C17 109.1(5) . . ?
C11 C12 C13 111.7(5) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C21 C20 C22 111.8(5) . . ?
C21 C20 C17 112.7(5) . . ?
C22 C20 C17 109.9(4) . . ?
C21 C20 H20 107.4 . . ?
C22 C20 H20 107.4 . . ?
C17 C20 H20 107.4 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C22 C20 113.0(5) . . ?
C23 C22 H22A 109.0 . . ?
C20 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C20 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C5 C6 C7 111.8(5) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C23 C22 114.2(6) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O3 C24 O2 122.8(7) . . ?
O3 C24 C23 120.9(7) . . ?
O2 C24 C23 116.3(8) . . ?
C8 C7 C6 110.5(5) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C49 N1 H1N 109.5 . . ?
C49 N1 H2N 109.5 . . ?
H1N N1 H2N 109.5 . . ?
C49 N1 H3N 109.5 . . ?
H1N N1 H3N 109.5 . . ?
H2N N1 H3N 109.5 . . ?
N2 C54 C53 111.2(6) . . ?
N2 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
N2 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C54 N2 H4N 109.5 . . ?
C54 N2 H5N 109.5 . . ?
H4N N2 H5N 109.5 . . ?
C54 N2 H6N 109.5 . . ?
H4N N2 H6N 109.5 . . ?
H5N N2 H6N 109.5 . . ?
C52 C51 C50 113.9(7) . . ?
C52 C51 H51A 108.8 . . ?
C50 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C54 C53 C52 109.1(7) . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C49 C50 C51 109.8(7) . . ?
C49 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C51 C52 C53 114.3(7) . . ?
C51 C52 H52A 108.7 . . ?
C53 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C53 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C50 C49 N1 112.3(6) . . ?
C50 C49 H49A 109.1 . . ?
N1 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
N1 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C38 C39 C40 104.0(5) . . ?
C38 C39 H39A 111.0 . . ?
C40 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
C40 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C17 C16 C15 106.7(5) . . ?
C17 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C15 C16 103.5(5) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C40 C41 107.3(5) . . ?
C39 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
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
C37 C42 1.516(7) . ?
C37 C38 1.534(7) . ?
C37 C36 1.549(8) . ?
C37 C41 1.549(8) . ?
C38 C39 1.529(7) . ?
C38 C32 1.534(7) . ?
C38 H38 0.9800 . ?
C33 C32 1.538(8) . ?
C33 C35 1.538(8) . ?
C33 C34 1.546(8) . ?
C33 H33 0.9800 . ?
C32 C31 1.520(7) . ?
C32 H32 0.9800 . ?
O4 C27 1.431(6) . ?
O4 H4O 0.8200 . ?
C28 C27 1.500(8) . ?
C28 C29 1.525(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C36 C35 1.522(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C29 C34 1.526(8) . ?
C29 C30 1.541(8) . ?
C29 H29 0.9800 . ?
C27 C26 1.507(8) . ?
C27 H27 0.9800 . ?
C34 C43 1.534(7) . ?
C34 C25 1.542(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 C40 1.537(8) . ?
C41 C44 1.564(7) . ?
C41 H41 0.9800 . ?
O6 C48 1.210(8) . ?
C26 C25 1.511(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C48 O5 1.233(8) . ?
C48 C47 1.504(9) . ?
C44 C46 1.512(7) . ?
C44 C45 1.513(9) . ?
C44 H44 0.9800 . ?
C31 C30 1.537(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C46 C47 1.543(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C9 C8 1.517(8) . ?
C9 C11 1.543(8) . ?
C9 C10 1.562(8) . ?
C9 H9 0.9800 . ?
C10 C5 1.538(9) . ?
C10 C19 1.546(8) . ?
C10 C1 1.565(9) . ?
C5 C4 1.500(8) . ?
C5 C6 1.514(8) . ?
C5 H5 0.9800 . ?
C8 C7 1.518(8) . ?
C8 C14 1.522(7) . ?
C8 H8 0.9800 . ?
C2 C3 1.484(10) . ?
C2 C1 1.509(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O1 C3 1.452(7) . ?
O1 H1O 0.8200 . ?
C11 C12 1.516(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 C4 1.487(9) . ?
C3 H3 0.9800 . ?
C17 C16 1.542(8) . ?
C17 C20 1.557(7) . ?
C17 C13 1.557(7) . ?
C17 H17 0.9800 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C14 C13 1.501(8) . ?
C14 C15 1.538(7) . ?
C14 H14 0.9800 . ?
O3 C24 1.241(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C13 C12 1.525(8) . ?
C13 C18 1.525(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 C21 1.513(8) . ?
C20 C22 1.532(7) . ?
C20 H20 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 C23 1.513(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C6 C7 1.523(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O2 C24 1.256(8) . ?
C23 C24 1.507(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N1 C49 1.473(8) . ?
N1 H1N 0.8900 . ?
N1 H2N 0.8900 . ?
N1 H3N 0.8900 . ?
C54 N2 1.446(8) . ?
C54 C53 1.465(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
N2 H4N 0.8900 . ?
N2 H5N 0.8900 . ?
N2 H6N 0.8900 . ?
C51 C52 1.320(8) . ?
C51 C50 1.573(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C53 C52 1.570(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C50 C49 1.456(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C39 C40 1.532(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C16 C15 1.558(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
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
C42 C37 C38 C39 -73.1(6) . . . . ?
C36 C37 C38 C39 165.5(5) . . . . ?
C41 C37 C38 C39 44.5(5) . . . . ?
C42 C37 C38 C32 57.0(6) . . . . ?
C36 C37 C38 C32 -64.4(6) . . . . ?
C41 C37 C38 C32 174.6(5) . . . . ?
C39 C38 C32 C31 -53.6(7) . . . . ?
C37 C38 C32 C31 -176.6(5) . . . . ?
C39 C38 C32 C33 -177.6(5) . . . . ?
C37 C38 C32 C33 59.4(6) . . . . ?
C35 C33 C32 C31 -172.7(5) . . . . ?
C34 C33 C32 C31 58.3(6) . . . . ?
C35 C33 C32 C38 -47.6(6) . . . . ?
C34 C33 C32 C38 -176.5(5) . . . . ?
C42 C37 C36 C35 -64.0(6) . . . . ?
C38 C37 C36 C35 58.1(7) . . . . ?
C41 C37 C36 C35 168.3(5) . . . . ?
C27 C28 C29 C34 -52.4(7) . . . . ?
C27 C28 C29 C30 179.3(5) . . . . ?
C29 C28 C27 O4 177.1(5) . . . . ?
C29 C28 C27 C26 54.8(7) . . . . ?
C28 C29 C34 C43 165.8(5) . . . . ?
C30 C29 C34 C43 -66.2(6) . . . . ?
C28 C29 C34 C25 49.9(7) . . . . ?
C30 C29 C34 C25 177.9(5) . . . . ?
C28 C29 C34 C33 -71.5(6) . . . . ?
C30 C29 C34 C33 56.5(7) . . . . ?
C32 C33 C34 C29 -57.3(6) . . . . ?
C35 C33 C34 C29 174.2(5) . . . . ?
C32 C33 C34 C43 64.0(7) . . . . ?
C35 C33 C34 C43 -64.5(7) . . . . ?
C32 C33 C34 C25 -176.1(5) . . . . ?
C35 C33 C34 C25 55.4(7) . . . . ?
C37 C36 C35 C33 -52.7(7) . . . . ?
C32 C33 C35 C36 47.1(8) . . . . ?
C34 C33 C35 C36 175.0(5) . . . . ?
C42 C37 C41 C40 79.9(6) . . . . ?
C38 C37 C41 C40 -38.9(6) . . . . ?
C36 C37 C41 C40 -152.2(5) . . . . ?
C42 C37 C41 C44 -46.1(7) . . . . ?
C38 C37 C41 C44 -164.9(5) . . . . ?
C36 C37 C41 C44 81.8(7) . . . . ?
O4 C27 C26 C25 -177.0(5) . . . . ?
C28 C27 C26 C25 -57.0(7) . . . . ?
C40 C41 C44 C46 55.7(7) . . . . ?
C37 C41 C44 C46 177.1(6) . . . . ?
C40 C41 C44 C45 -179.6(5) . . . . ?
C37 C41 C44 C45 -58.1(7) . . . . ?
C38 C32 C31 C30 -178.7(5) . . . . ?
C33 C32 C31 C30 -56.0(6) . . . . ?
C32 C31 C30 C29 54.6(7) . . . . ?
C28 C29 C30 C31 72.7(7) . . . . ?
C34 C29 C30 C31 -56.3(7) . . . . ?
C45 C44 C46 C47 70.0(8) . . . . ?
C41 C44 C46 C47 -164.5(6) . . . . ?
C27 C26 C25 C34 59.5(7) . . . . ?
C29 C34 C25 C26 -55.1(7) . . . . ?
C43 C34 C25 C26 -172.9(5) . . . . ?
C33 C34 C25 C26 64.1(7) . . . . ?
O6 C48 C47 C46 59.5(10) . . . . ?
O5 C48 C47 C46 -123.4(8) . . . . ?
C44 C46 C47 C48 -162.7(7) . . . . ?
C8 C9 C10 C5 -53.1(7) . . . . ?
C11 C9 C10 C5 -180.0(5) . . . . ?
C8 C9 C10 C19 67.9(7) . . . . ?
C11 C9 C10 C19 -59.0(8) . . . . ?
C8 C9 C10 C1 -172.7(5) . . . . ?
C11 C9 C10 C1 60.4(7) . . . . ?
C19 C10 C5 C4 163.6(5) . . . . ?
C9 C10 C5 C4 -73.5(7) . . . . ?
C1 C10 C5 C4 48.0(7) . . . . ?
C19 C10 C5 C6 -69.6(7) . . . . ?
C9 C10 C5 C6 53.3(7) . . . . ?
C1 C10 C5 C6 174.8(5) . . . . ?
C11 C9 C8 C7 -176.4(5) . . . . ?
C10 C9 C8 C7 55.5(7) . . . . ?
C11 C9 C8 C14 -49.8(7) . . . . ?
C10 C9 C8 C14 -178.0(5) . . . . ?
C8 C9 C11 C12 47.8(7) . . . . ?
C10 C9 C11 C12 175.7(5) . . . . ?
C1 C2 C3 O1 -179.7(5) . . . . ?
C1 C2 C3 C4 -57.7(7) . . . . ?
C3 C2 C1 C10 56.4(8) . . . . ?
C5 C10 C1 C2 -50.8(7) . . . . ?
C19 C10 C1 C2 -168.0(6) . . . . ?
C9 C10 C1 C2 69.2(7) . . . . ?
C9 C8 C14 C13 61.4(6) . . . . ?
C7 C8 C14 C13 -173.5(5) . . . . ?
C9 C8 C14 C15 -173.4(5) . . . . ?
C7 C8 C14 C15 -48.3(7) . . . . ?
O1 C3 C4 C5 178.2(5) . . . . ?
C2 C3 C4 C5 58.1(8) . . . . ?
C6 C5 C4 C3 178.6(5) . . . . ?
C10 C5 C4 C3 -54.0(8) . . . . ?
C8 C14 C13 C12 -62.8(7) . . . . ?
C15 C14 C13 C12 166.0(5) . . . . ?
C8 C14 C13 C18 57.8(7) . . . . ?
C15 C14 C13 C18 -73.3(6) . . . . ?
C8 C14 C13 C17 174.3(5) . . . . ?
C15 C14 C13 C17 43.2(6) . . . . ?
C16 C17 C13 C14 -39.0(6) . . . . ?
C20 C17 C13 C14 -164.0(5) . . . . ?
C16 C17 C13 C12 -154.2(5) . . . . ?
C20 C17 C13 C12 80.7(7) . . . . ?
C16 C17 C13 C18 80.2(6) . . . . ?
C20 C17 C13 C18 -44.9(7) . . . . ?
C9 C11 C12 C13 -51.0(8) . . . . ?
C14 C13 C12 C11 55.2(7) . . . . ?
C18 C13 C12 C11 -67.2(6) . . . . ?
C17 C13 C12 C11 167.6(5) . . . . ?
C16 C17 C20 C21 -179.1(5) . . . . ?
C13 C17 C20 C21 -58.1(7) . . . . ?
C16 C17 C20 C22 55.5(6) . . . . ?
C13 C17 C20 C22 176.5(5) . . . . ?
C21 C20 C22 C23 70.1(7) . . . . ?
C17 C20 C22 C23 -164.0(5) . . . . ?
C4 C5 C6 C7 70.9(7) . . . . ?
C10 C5 C6 C7 -56.6(7) . . . . ?
C20 C22 C23 C24 179.2(6) . . . . ?
C22 C23 C24 O3 -16.8(11) . . . . ?
C22 C23 C24 O2 163.2(6) . . . . ?
C9 C8 C7 C6 -56.0(6) . . . . ?
C14 C8 C7 C6 -179.9(5) . . . . ?
C5 C6 C7 C8 56.7(7) . . . . ?
N2 C54 C53 C52 179.9(7) . . . . ?
C52 C51 C50 C49 178.2(9) . . . . ?
C50 C51 C52 C53 175.9(10) . . . . ?
C54 C53 C52 C51 178.7(9) . . . . ?
C51 C50 C49 N1 179.5(7) . . . . ?
C37 C38 C39 C40 -32.6(6) . . . . ?
C32 C38 C39 C40 -160.2(5) . . . . ?
C20 C17 C16 C15 150.2(4) . . . . ?
C13 C17 C16 C15 20.9(6) . . . . ?
C13 C14 C15 C16 -30.2(6) . . . . ?
C8 C14 C15 C16 -159.5(5) . . . . ?
C17 C16 C15 C14 4.9(6) . . . . ?
C38 C39 C40 C41 7.6(6) . . . . ?
C37 C41 C40 C39 19.8(6) . . . . ?
C44 C41 C40 C39 148.7(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653595
