#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/30/7203091.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_7203091
loop_
_publ_author_name
'Tomašić, Vlasta'
'Štefanić, Zoran'
_publ_section_title
;
 Cholic acid as host for long linear molecules: a series of co-crystals
 with n-alkylammonia
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1124
_journal_paper_doi               10.1039/b710469c
_journal_volume                  9
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C38 H71 N1 O5'
_chemical_formula_sum            'C38 H73 N O6'
_chemical_formula_weight         639.97
_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'
_audit_creation_date             2007-01-03T11:19:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.785(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6044(7)
_cell_length_b                   7.9746(4)
_cell_length_c                   17.2816(7)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      8.7
_cell_volume                     1962.79(16)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54128
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4591
_diffrn_reflns_theta_full        76.29
_diffrn_reflns_theta_max         76.29
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.191
_reflns_number_gt                1771
_reflns_number_total             4417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710469c.txt
_cod_data_source_block           3
_cod_database_code               7203091
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.5734(6) 0.5245(11) 0.2653(5) 0.066(3) Uani 1 d . . .
H1A H 0.5342 0.5239 0.3038 0.079 Uiso 1 calc R . .
H1B H 0.6102 0.6268 0.2728 0.079 Uiso 1 calc R . .
C2 C 0.5111(6) 0.5249(11) 0.1826(5) 0.070(3) Uani 1 d . . .
H2A H 0.4694 0.6211 0.1767 0.084 Uiso 1 calc R . .
H2B H 0.5497 0.535 0.1438 0.084 Uiso 1 calc R . .
C3 C 0.4536(5) 0.3667(13) 0.1669(5) 0.065(2) Uani 1 d . . .
H3 H 0.4115 0.3617 0.2038 0.078 Uiso 1 calc R . .
C4 C 0.5159(5) 0.2164(10) 0.1796(5) 0.053(2) Uani 1 d . . .
H4A H 0.5529 0.2153 0.1393 0.063 Uiso 1 calc R . .
H4B H 0.477 0.1165 0.1723 0.063 Uiso 1 calc R . .
C5 C 0.5826(5) 0.2083(10) 0.2612(5) 0.051(2) Uani 1 d . . .
H5 H 0.5433 0.198 0.3002 0.061 Uiso 1 calc R . .
C6 C 0.6447(5) 0.0566(11) 0.2707(4) 0.053(2) Uani 1 d . . .
H6A H 0.6058 -0.0412 0.2539 0.064 Uiso 1 calc R . .
H6B H 0.6732 0.0428 0.3266 0.064 Uiso 1 calc R . .
C7 C 0.7221(5) 0.0605(10) 0.2249(4) 0.0437(18) Uani 1 d . . .
H7 H 0.764 -0.0347 0.2424 0.052 Uiso 1 calc R . .
C8 C 0.7800(5) 0.2222(9) 0.2433(4) 0.0401(19) Uani 1 d . . .
H8 H 0.8107 0.22 0.2998 0.048 Uiso 1 calc R . .
C9 C 0.7163(4) 0.3777(10) 0.2291(4) 0.0395(16) Uani 1 d . . .
H9 H 0.6816 0.371 0.1737 0.047 Uiso 1 calc R . .
C10 C 0.6399(5) 0.3741(11) 0.2808(4) 0.0501(19) Uani 1 d . . .
C11 C 0.7700(5) 0.5450(10) 0.2368(4) 0.048(2) Uani 1 d . . .
H11A H 0.7965 0.5669 0.2924 0.057 Uiso 1 calc R . .
H11B H 0.7263 0.6347 0.2168 0.057 Uiso 1 calc R . .
C12 C 0.8496(5) 0.5462(10) 0.1912(4) 0.0394(18) Uani 1 d . . .
H12 H 0.8863 0.649 0.2051 0.047 Uiso 1 calc R . .
C13 C 0.9155(4) 0.3968(9) 0.2130(4) 0.0367(16) Uani 1 d . . .
C14 C 0.8561(5) 0.2366(9) 0.1972(4) 0.0404(19) Uani 1 d . . .
H14 H 0.8249 0.2375 0.1408 0.048 Uiso 1 calc R . .
C15 C 0.9298(5) 0.0968(9) 0.2085(4) 0.048(2) Uani 1 d . . .
H15A H 0.9059 -0.0014 0.1774 0.057 Uiso 1 calc R . .
H15B H 0.9494 0.0651 0.2638 0.057 Uiso 1 calc R . .
C16 C 1.0119(5) 0.1777(10) 0.1782(5) 0.059(2) Uani 1 d . . .
H16A H 1.0198 0.1219 0.1302 0.071 Uiso 1 calc R . .
H16B H 1.07 0.1671 0.218 0.071 Uiso 1 calc R . .
C17 C 0.9879(4) 0.3658(11) 0.1611(4) 0.0426(17) Uani 1 d . . .
H17 H 0.9548 0.3754 0.1054 0.051 Uiso 1 calc R . .
C18 C 0.9658(4) 0.4144(10) 0.3011(3) 0.050(2) Uani 1 d . . .
H18A H 1.0078 0.3215 0.3162 0.075 Uiso 1 calc R . .
H18B H 0.9201 0.4154 0.3334 0.075 Uiso 1 calc R . .
H18C H 1.0008 0.5172 0.3086 0.075 Uiso 1 calc R . .
C19 C 0.6884(5) 0.3748(14) 0.3704(4) 0.075(2) Uani 1 d . . .
H19A H 0.7307 0.2813 0.3819 0.113 Uiso 1 calc R . .
H19B H 0.6416 0.366 0.4015 0.113 Uiso 1 calc R . .
H19C H 0.7228 0.4773 0.3833 0.113 Uiso 1 calc R . .
C20 C 1.0763(4) 0.4771(10) 0.1731(4) 0.049(2) Uani 1 d . . .
H20 H 1.1049 0.4745 0.23 0.059 Uiso 1 calc R . .
C21 C 1.0515(5) 0.6597(11) 0.1524(6) 0.081(3) Uani 1 d . . .
H21A H 1.0047 0.6965 0.1798 0.122 Uiso 1 calc R . .
H21B H 1.0275 0.6699 0.0962 0.122 Uiso 1 calc R . .
H21C H 1.1067 0.7278 0.168 0.122 Uiso 1 calc R . .
C22 C 1.1501(4) 0.4100(14) 0.1309(4) 0.070(3) Uani 1 d . . .
H22A H 1.1672 0.2973 0.1499 0.084 Uiso 1 calc R . .
H22B H 1.2059 0.4793 0.1453 0.084 Uiso 1 calc R . .
C23 C 1.1191(5) 0.4050(16) 0.0401(4) 0.090(4) Uani 1 d . . .
H23A H 1.0961 0.2932 0.0244 0.108 Uiso 1 calc R . .
H23B H 1.0671 0.4821 0.0238 0.108 Uiso 1 calc R . .
C24 C 1.1935(4) 0.4484(9) -0.0035(4) 0.0417(17) Uani 1 d . . .
C25 C 0.5571(9) 0.851(3) 0.5290(10) 0.216(8) Uani 1 d . . .
H25A H 0.5213 0.9092 0.5608 0.323 Uiso 1 calc R . .
H25B H 0.5647 0.7358 0.5455 0.323 Uiso 1 calc R . .
H25C H 0.5249 0.8559 0.4742 0.323 Uiso 1 calc R . .
C26 C 0.6510(8) 0.931(2) 0.5388(9) 0.163(6) Uani 1 d . . .
H26A H 0.6426 1.048 0.5237 0.196 Uiso 1 calc R . .
H26B H 0.6827 0.9264 0.5943 0.196 Uiso 1 calc R . .
C27 C 0.7115(7) 0.8501(16) 0.4908(5) 0.102(3) Uani 1 d . . .
H27A H 0.6793 0.8548 0.4354 0.122 Uiso 1 calc R . .
H27B H 0.7189 0.7328 0.5057 0.122 Uiso 1 calc R . .
C28 C 0.8066(6) 0.9252(15) 0.4989(5) 0.097(3) Uani 1 d . . .
H28A H 0.8395 0.9167 0.554 0.116 Uiso 1 calc R . .
H28B H 0.799 1.0436 0.4861 0.116 Uiso 1 calc R . .
C29 C 0.8682(6) 0.8485(13) 0.4480(4) 0.073(3) Uani 1 d . . .
H29A H 0.8777 0.7309 0.4618 0.087 Uiso 1 calc R . .
H29B H 0.8349 0.8542 0.3928 0.087 Uiso 1 calc R . .
C30 C 0.9618(6) 0.9290(12) 0.4555(5) 0.077(3) Uani 1 d . . .
H30A H 0.9939 0.9273 0.511 0.092 Uiso 1 calc R . .
H30B H 0.952 1.0455 0.4398 0.092 Uiso 1 calc R . .
C31 C 1.0249(6) 0.8514(12) 0.4081(4) 0.070(2) Uani 1 d . . .
H31A H 1.0354 0.7354 0.4246 0.084 Uiso 1 calc R . .
H31B H 0.992 0.8507 0.3528 0.084 Uiso 1 calc R . .
C32 C 1.1183(6) 0.9318(12) 0.4133(4) 0.080(3) Uani 1 d . . .
H32A H 1.1552 0.9187 0.467 0.096 Uiso 1 calc R . .
H32B H 1.1089 1.051 0.4034 0.096 Uiso 1 calc R . .
C33 C 1.1739(6) 0.8624(14) 0.3564(4) 0.083(3) Uani 1 d . . .
H33A H 1.1384 0.8817 0.3026 0.1 Uiso 1 calc R . .
H33B H 1.1796 0.742 0.3641 0.1 Uiso 1 calc R . .
C34 C 1.2712(6) 0.9351(16) 0.3641(5) 0.101(4) Uani 1 d . . .
H34A H 1.2664 1.0565 0.3625 0.122 Uiso 1 calc R . .
H34B H 1.3091 0.9044 0.4156 0.122 Uiso 1 calc R . .
C35 C 1.3213(5) 0.8790(17) 0.3009(4) 0.087(3) Uani 1 d . . .
H35A H 1.3155 0.7582 0.2953 0.105 Uiso 1 calc R . .
H35B H 1.3876 0.9049 0.3184 0.105 Uiso 1 calc R . .
C36 C 1.2849(5) 0.9590(11) 0.2201(4) 0.067(2) Uani 1 d . . .
H36A H 1.2169 0.953 0.2074 0.08 Uiso 1 calc R . .
H36B H 1.3023 1.0766 0.2233 0.08 Uiso 1 calc R . .
C37 C 1.3208(4) 0.8797(11) 0.1541(3) 0.0488(17) Uani 1 d . . .
H37A H 1.3037 0.7619 0.1507 0.059 Uiso 1 calc R . .
H37B H 1.3888 0.8867 0.1662 0.059 Uiso 1 calc R . .
C38 C 1.2827(5) 0.9614(10) 0.0754(4) 0.056(2) Uani 1 d . . .
H38A H 1.2146 0.9565 0.0636 0.067 Uiso 1 calc R . .
H38B H 1.301 1.0786 0.0783 0.067 Uiso 1 calc R . .
N1 N 1.3177(4) 0.8783(9) 0.0100(4) 0.0503(14) Uani 1 d D . .
O1 O 0.3986(3) 0.3525(9) 0.0875(3) 0.0841(19) Uani 1 d . . .
H1 H 0.3627 0.4327 0.0777 0.126 Uiso 1 calc R . .
O2 O 0.6835(3) 0.0421(6) 0.1412(3) 0.0493(13) Uani 1 d . . .
H2 H 0.6263 0.0327 0.1333 0.074 Uiso 1 calc R . .
O1W O 1.5153(4) 0.8850(11) 0.0433(4) 0.0860(19) Uani 1 d D . .
O3 O 0.8110(3) 0.5474(6) 0.1071(2) 0.0467(12) Uani 1 d . . .
H3A H 0.7757 0.628 0.0957 0.07 Uiso 1 calc R . .
O4 O 1.2504(3) 0.5647(7) 0.0257(3) 0.0602(14) Uani 1 d . . .
O5 O 1.1992(3) 0.3685(7) -0.0638(3) 0.0580(13) Uani 1 d . . .
H2N H 1.304(5) 0.756(3) 0.009(4) 0.07(2) Uiso 1 d D . .
H3N H 1.3869(17) 0.895(11) 0.022(4) 0.08(2) Uiso 1 d D . .
H2W H 1.553(7) 0.803(12) 0.081(5) 0.17(6) Uiso 1 d D . .
H1N H 1.290(6) 0.917(14) -0.046(3) 0.15(4) Uiso 1 d D . .
H1W H 1.544(6) 0.846(15) -0.001(4) 0.15(4) Uiso 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
-2 2 0
-1 2 -1
0 2 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 113.2(7) . . ?
C2 C1 H1A 108.9 . . ?
C10 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C10 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 111.3(7) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108 . . ?
O1 C3 C4 105.8(7) . . ?
O1 C3 C2 114.2(8) . . ?
C4 C3 C2 110.4(5) . . ?
O1 C3 H3 108.8 . . ?
C4 C3 H3 108.8 . . ?
C2 C3 H3 108.8 . . ?
C3 C4 C5 114.4(7) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 112.4(7) . . ?
C6 C5 C10 112.1(6) . . ?
C4 C5 C10 111.5(6) . . ?
C6 C5 H5 106.8 . . ?
C4 C5 H5 106.8 . . ?
C10 C5 H5 106.8 . . ?
C5 C6 C7 115.4(6) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O2 C7 C6 110.5(5) . . ?
O2 C7 C8 111.7(6) . . ?
C6 C7 C8 110.5(6) . . ?
O2 C7 H7 108 . . ?
C6 C7 H7 108 . . ?
C8 C7 H7 108 . . ?
C14 C8 C7 113.0(6) . . ?
C14 C8 C9 110.2(6) . . ?
C7 C8 C9 111.0(5) . . ?
C14 C8 H8 107.5 . . ?
C7 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C8 C9 C11 114.0(5) . . ?
C8 C9 C10 112.0(6) . . ?
C11 C9 C10 112.2(6) . . ?
C8 C9 H9 106 . . ?
C11 C9 H9 106 . . ?
C10 C9 H9 106 . . ?
C1 C10 C19 107.7(7) . . ?
C1 C10 C5 109.6(5) . . ?
C19 C10 C5 108.9(7) . . ?
C1 C10 C9 112.8(7) . . ?
C19 C10 C9 110.0(5) . . ?
C5 C10 C9 107.8(6) . . ?
C9 C11 C12 112.9(6) . . ?
C9 C11 H11A 109 . . ?
C12 C11 H11A 109 . . ?
C9 C11 H11B 109 . . ?
C12 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
O3 C12 C13 109.9(6) . . ?
O3 C12 C11 110.2(5) . . ?
C13 C12 C11 112.0(6) . . ?
O3 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
C12 C13 C14 107.8(5) . . ?
C12 C13 C18 108.0(6) . . ?
C14 C13 C18 112.2(6) . . ?
C12 C13 C17 117.1(6) . . ?
C14 C13 C17 101.3(6) . . ?
C18 C13 C17 110.4(5) . . ?
C8 C14 C15 117.2(6) . . ?
C8 C14 C13 115.1(6) . . ?
C15 C14 C13 103.2(5) . . ?
C8 C14 H14 106.9 . . ?
C15 C14 H14 106.9 . . ?
C13 C14 H14 106.9 . . ?
C14 C15 C16 103.2(6) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C15 C16 C17 107.9(6) . . ?
C15 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C20 C17 C13 119.2(6) . . ?
C20 C17 C16 112.5(5) . . ?
C13 C17 C16 101.4(6) . . ?
C20 C17 H17 107.7 . . ?
C13 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
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 . . ?
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 . . ?
C21 C20 C22 112.2(7) . . ?
C21 C20 C17 111.7(6) . . ?
C22 C20 C17 113.1(6) . . ?
C21 C20 H20 106.4 . . ?
C22 C20 H20 106.4 . . ?
C17 C20 H20 106.4 . . ?
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 . . ?
C20 C22 C23 114.7(6) . . ?
C20 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C20 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 115.3(6) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
O5 C24 O4 123.2(7) . . ?
O5 C24 C23 119.8(7) . . ?
O4 C24 C23 116.9(7) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 113.4(14) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 115.5(11) . . ?
C26 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 116.3(9) . . ?
C27 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
C27 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C28 115.2(8) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 116.0(7) . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C31 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C30 117.1(7) . . ?
C32 C31 H31A 108 . . ?
C30 C31 H31A 108 . . ?
C32 C31 H31B 108 . . ?
C30 C31 H31B 108 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 C33 114.7(8) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 115.5(8) . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 114.7(8) . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 114.4(8) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 114.3(7) . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 112.6(6) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N1 C38 C37 111.9(6) . . ?
N1 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
N1 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 N1 H2N 110(4) . . ?
C38 N1 H3N 107(4) . . ?
H2N N1 H3N 109(7) . . ?
C38 N1 H1N 117(6) . . ?
H2N N1 H1N 104(8) . . ?
H3N N1 H1N 109(7) . . ?
C3 O1 H1 109.5 . . ?
C7 O2 H2 109.5 . . ?
H2W O1W H1W 92(9) . . ?
C12 O3 H3A 109.5 . . ?
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
C1 C2 1.515(11) . ?
C1 C10 1.529(11) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C3 1.506(12) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 O1 1.432(8) . ?
C3 C4 1.492(11) . ?
C3 H3 0.98 . ?
C4 C5 1.527(10) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 C6 1.499(10) . ?
C5 C10 1.562(11) . ?
C5 H5 0.98 . ?
C6 C7 1.517(8) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 O2 1.440(7) . ?
C7 C8 1.536(10) . ?
C7 H7 0.98 . ?
C8 C14 1.507(9) . ?
C8 C9 1.538(9) . ?
C8 H8 0.98 . ?
C9 C11 1.539(11) . ?
C9 C10 1.576(8) . ?
C9 H9 0.98 . ?
C10 C19 1.554(9) . ?
C11 C12 1.542(9) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 O3 1.437(7) . ?
C12 C13 1.525(10) . ?
C12 H12 0.98 . ?
C13 C14 1.535(10) . ?
C13 C18 1.544(8) . ?
C13 C17 1.551(8) . ?
C14 C15 1.532(10) . ?
C14 H14 0.98 . ?
C15 C16 1.551(9) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 C17 1.554(11) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C20 1.542(9) . ?
C17 H17 0.98 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 C21 1.524(11) . ?
C20 C22 1.527(9) . ?
C20 H20 0.98 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.534(9) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.494(9) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 O5 1.239(7) . ?
C24 O4 1.273(8) . ?
C25 C26 1.487(16) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 C27 1.486(14) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C28 1.491(12) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C29 1.520(10) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.489(10) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.496(10) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.492(10) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.512(10) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C34 1.514(11) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 C35 1.511(10) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.520(10) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 C37 1.497(9) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 C38 1.500(8) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 N1 1.495(9) . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?
N1 H2N 0.99(2) . ?
N1 H3N 0.99(2) . ?
N1 H1N 1.00(2) . ?
O1 H1 0.82 . ?
O2 H2 0.82 . ?
O1W H2W 0.99(2) . ?
O1W H1W 1.00(2) . ?
O3 H3A 0.82 . ?
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
C13 C17 C20 C22 168.0(6) . . . . ?
C17 C20 C22 C23 64.0(10) . . . . ?
C20 C22 C23 C24 142.4(8) . . . . ?
C13 C17 C20 C21 -64.2(9) . . . . ?
C13 C17 C20 C22 168.0(6) . . . . ?
C17 C20 C22 C23 64.0(10) . . . . ?
C20 C22 C23 C24 142.4(8) . . . . ?
C13 C17 C20 C21 -64.2(9) . . . . ?
C20 C21 C22 C23 125.0(8) . . . . ?
C21 C22 C23 C24 112.3(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653666
