#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:49:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180317 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/31/7153142.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_7153142
loop_
_publ_author_name
'Olszewska, Teresa'
'Sikorski, Artur'
'Herman, Aleksander'
'Połoński, Tadeusz'
_publ_section_title
;
 Helicity discrimination in
 N,N'-dibenzoyl-1,2,3,4,7,8,9,10-octahydro-1,10-phenanthrolines and their
 thiono- and selenocarbonyl analogues by inclusion complexation with
 chiral diols.
;
_journal_issue                   43
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7522
_journal_page_last               7529
_journal_paper_doi               10.1039/c3ob41216d
_journal_volume                  11
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C31 H30 O4, 0.5(C26 H24 N2 S2)'
_chemical_formula_sum            'C44 H42 N O4 S'
_chemical_formula_weight         680.85
_chemical_name_systematic
;

?

;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'from SHELXL97 CIF and IUCr SHELXL97-template'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.387(3)
_cell_length_b                   9.477(2)
_cell_length_c                   23.828(5)
_cell_measurement_reflns_used    34884
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.21
_cell_volume                     3597.0(13)
_computing_cell_refinement
'CrysAlis RED,Version 1.171.32.15 (Oxford Diffraction Ltd., 2008)'
_computing_data_collection
'CrysAlis CCD,Version 1.171.32.15 (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction
'CrysAlis RED,Version 1.171.32.15 (Oxford Diffraction Ltd., 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       ω
_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  0.1114
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34884
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlis RED, Version 1.171.32.15 (Oxford Diffraction Ltd.,

2008)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0974
_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)+(0.0904P)²+18.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                5477
_reflns_number_total             6146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41216d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7153142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
N1 N 0.4997(3) 0.4427(5) 0.5636(2) 0.0352(10) Uani 1 1 d .
C2 C 0.5639(4) 0.4339(7) 0.6189(3) 0.0434(14) Uani 1 1 d .
H2B H 0.5642 0.5210 0.6403 0.052 Uiso 1 1 calc R
H2A H 0.6190 0.4218 0.6111 0.052 Uiso 1 1 calc R
C3 C 0.5451(6) 0.3094(9) 0.6552(3) 0.065(2) Uani 1 1 d .
H3B H 0.5977 0.2671 0.6754 0.078 Uiso 1 1 calc R
H3A H 0.5170 0.3445 0.6839 0.078 Uiso 1 1 calc R
C4A C 0.4953(4) 0.1861(6) 0.5581(3) 0.0422(14) Uani 1 1 d .
C4 C 0.4909(5) 0.1974(9) 0.6192(3) 0.0570(17) Uani 1 1 d .
H4B H 0.5063 0.1068 0.6375 0.068 Uiso 1 1 calc R
H4A H 0.4330 0.2155 0.6202 0.068 Uiso 1 1 calc R
C5 C 0.4984(4) 0.0631(7) 0.5287(3) 0.0522(17) Uani 1 1 d .
H5 H 0.4982 -0.0225 0.5478 0.063 Uiso 1 1 calc R
C10B C 0.4973(3) 0.3174(5) 0.5284(3) 0.0321(11) Uani 1 1 d .
C11 C 0.4466(3) 0.5518(6) 0.5513(2) 0.0351(12) Uani 1 1 d .
C12 C 0.3684(3) 0.5323(5) 0.5034(2) 0.0317(11) Uani 1 1 d .
C13 C 0.3418(4) 0.6384(6) 0.4626(3) 0.0403(13) Uani 1 1 d .
H13 H 0.3730 0.7210 0.4644 0.048 Uiso 1 1 calc R
C14 C 0.2699(4) 0.6218(8) 0.4196(3) 0.0508(16) Uani 1 1 d .
H14 H 0.2542 0.6911 0.3915 0.061 Uiso 1 1 calc R
C15 C 0.2220(4) 0.5053(8) 0.4181(3) 0.0543(18) Uani 1 1 d .
H15 H 0.1727 0.4968 0.3895 0.065 Uiso 1 1 calc R
C16 C 0.2453(4) 0.3959(8) 0.4590(3) 0.0548(17) Uani 1 1 d .
H16 H 0.2122 0.3155 0.4574 0.066 Uiso 1 1 calc R
C17 C 0.3189(4) 0.4116(7) 0.5017(3) 0.0435(14) Uani 1 1 d .
H17 H 0.3353 0.3413 0.5293 0.052 Uiso 1 1 calc R
S18 S 0.45798(10) 0.70219(17) 0.58847(7) 0.0467(4) Uani 1 1 d .
C19 C 0.5875(4) 0.5534(8) 0.8411(3) 0.0449(15) Uani 1 1 d .
C20 C 0.5099(4) 0.6465(8) 0.8413(3) 0.0458(14) Uani 1 1 d .
H20 H 0.5181 0.7406 0.8264 0.055 Uiso 1 1 calc R
C21 C 0.4225(3) 0.5862(7) 0.8083(3) 0.0419(14) Uani 1 1 d .
H21 H 0.4250 0.4829 0.8079 0.050 Uiso 1 1 calc R
C22 C 0.3883(3) 0.6415(7) 0.7453(3) 0.0405(14) Uani 1 1 d .
O23 O 0.6051(3) 0.5710(6) 0.78540(19) 0.0556(13) Uani 1 1 d .
H23 H 0.5613 0.5862 0.7613 0.083 Uiso 1 1 calc R
O24 O 0.4513(3) 0.5924(6) 0.71623(19) 0.0520(12) Uani 1 1 d .
H24 H 0.4415 0.6251 0.6835 0.078 Uiso 1 1 calc R
O25 O 0.4991(3) 0.6581(5) 0.89922(18) 0.0499(12) Uani 1 1 d .
C26 C 0.4142(4) 0.6991(10) 0.8952(3) 0.0540(16) Uani 1 1 d .
O27 O 0.3668(3) 0.6307(6) 0.84349(19) 0.0519(12) Uani 1 1 d .
C28 C 0.3865(5) 0.6409(11) 0.9475(3) 0.067(2) Uani 1 1 d .
H28C H 0.3964 0.5410 0.9502 0.100 Uiso 1 1 calc R
H28B H 0.3278 0.6591 0.9433 0.100 Uiso 1 1 calc R
H28A H 0.4180 0.6860 0.9819 0.100 Uiso 1 1 calc R
C29 C 0.4048(6) 0.8567(8) 0.8909(4) 0.065(2) Uani 1 1 d .
H29C H 0.4270 0.8905 0.8596 0.098 Uiso 1 1 calc R
H29B H 0.4349 0.8992 0.9263 0.098 Uiso 1 1 calc R
H29A H 0.3464 0.8811 0.8841 0.098 Uiso 1 1 calc R
C30 C 0.5792(4) 0.3976(8) 0.8545(3) 0.0491(16) Uani 1 1 d .
C31 C 0.5303(4) 0.3416(9) 0.8875(3) 0.0588(18) Uani 1 1 d .
H31 H 0.4962 0.4019 0.9027 0.071 Uiso 1 1 calc R
C32 C 0.5288(5) 0.1979(12) 0.8999(4) 0.077(2) Uani 1 1 d .
H32 H 0.4931 0.1654 0.9222 0.093 Uiso 1 1 calc R
C33 C 0.5789(5) 0.1033(9) 0.8799(4) 0.076(3) Uani 1 1 d .
H33 H 0.5782 0.0074 0.8881 0.091 Uiso 1 1 calc R
C34 C 0.6318(6) 0.1594(11) 0.8460(5) 0.083(3) Uani 1 1 d .
H34 H 0.6683 0.1004 0.8325 0.100 Uiso 1 1 calc R
C35 C 0.6290(5) 0.3011(11) 0.8330(4) 0.074(2) Uani 1 1 d .
H35 H 0.6617 0.3344 0.8088 0.089 Uiso 1 1 calc R
C36 C 0.6648(4) 0.6165(9) 0.8835(3) 0.0534(18) Uani 1 1 d .
C37 C 0.7023(5) 0.5534(10) 0.9355(3) 0.061(2) Uani 1 1 d .
H37 H 0.6791 0.4723 0.9473 0.074 Uiso 1 1 calc R
C38 C 0.7755(5) 0.6123(11) 0.9704(3) 0.069(2) Uani 1 1 d .
H38 H 0.8030 0.5662 1.0040 0.083 Uiso 1 1 calc R
C39 C 0.8072(5) 0.7392(11) 0.9551(4) 0.074(3) Uani 1 1 d .
H39 H 0.8543 0.7796 0.9793 0.089 Uiso 1 1 calc R
C40 C 0.7694(7) 0.8045(13) 0.9047(4) 0.100(4) Uani 1 1 d .
H40 H 0.7909 0.8879 0.8935 0.120 Uiso 1 1 calc R
C41 C 0.6964(6) 0.7418(9) 0.8700(4) 0.080(3) Uani 1 1 d .
H41 H 0.6689 0.7880 0.8364 0.096 Uiso 1 1 calc R
C42 C 0.3762(4) 0.8029(8) 0.7409(3) 0.0458(15) Uani 1 1 d .
C43 C 0.4436(4) 0.8892(8) 0.7375(3) 0.0510(16) Uani 1 1 d .
H43 H 0.4940 0.8481 0.7345 0.061 Uiso 1 1 calc R
C44 C 0.4377(5) 1.0310(10) 0.7385(3) 0.067(2) Uani 1 1 d .
H44 H 0.4827 1.0873 0.7351 0.080 Uiso 1 1 calc R
C45 C 0.3639(6) 1.0911(11) 0.7446(4) 0.078(2) Uani 1 1 d .
H45 H 0.3605 1.1887 0.7474 0.094 Uiso 1 1 calc R
C46 C 0.2959(6) 1.0107(9) 0.7467(4) 0.074(2) Uani 1 1 d .
H46 H 0.2458 1.0530 0.7495 0.089 Uiso 1 1 calc R
C47 C 0.3021(5) 0.8663(9) 0.7446(3) 0.0605(19) Uani 1 1 d .
H47 H 0.2557 0.8108 0.7456 0.073 Uiso 1 1 calc R
C48 C 0.3041(4) 0.5651(7) 0.7146(3) 0.0434(15) Uani 1 1 d .
C49 C 0.2640(5) 0.4712(9) 0.7427(3) 0.0590(19) Uani 1 1 d .
H49 H 0.2842 0.4541 0.7819 0.071 Uiso 1 1 calc R
C50 C 0.1924(4) 0.4016(9) 0.7118(4) 0.062(2) Uani 1 1 d .
H50 H 0.1642 0.3399 0.7310 0.074 Uiso 1 1 calc R
C51 C 0.1633(5) 0.4227(9) 0.6541(4) 0.065(2) Uani 1 1 d .
H51 H 0.1163 0.3737 0.6341 0.078 Uiso 1 1 calc R
C52 C 0.2030(5) 0.5161(11) 0.6254(4) 0.074(2) Uani 1 1 d .
H52 H 0.1840 0.5316 0.5859 0.088 Uiso 1 1 calc R
C53 C 0.2729(4) 0.5865(9) 0.6578(3) 0.0548(17) Uani 1 1 d .
H53 H 0.2995 0.6520 0.6391 0.066 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
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'
S S 0.1246 0.1234 '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
C11 N1 C10B 125.3(5) . .
C11 N1 C2 121.8(5) . .
C10B N1 C2 112.6(4) . .
N1 C2 C3 110.5(5) . .
N1 C2 H2B 109.6 . .
C3 C2 H2B 109.6 . .
N1 C2 H2A 109.6 . .
C3 C2 H2A 109.6 . .
H2B C2 H2A 108.1 . .
C4 C3 C2 112.9(6) . .
C4 C3 H3B 109.0 . .
C2 C3 H3B 109.0 . .
C4 C3 H3A 109.0 . .
C2 C3 H3A 109.0 . .
H3B C3 H3A 107.8 . .
C5 C4A C10B 118.6(6) . .
C5 C4A C4 125.7(6) . .
C10B C4A C4 115.7(6) . .
C4A C4 C3 116.7(6) . .
C4A C4 H4B 108.1 . .
C3 C4 H4B 108.1 . .
C4A C4 H4A 108.1 . .
C3 C4 H4A 108.1 . .
H4B C4 H4A 107.3 . .
C4A C5 C5 121.5(4) . 2_656
C4A C5 H5 119.2 . .
C5 C5 H5 119.2 2_656 .
C10B C10B C4A 119.9(4) 2_656 .
C10B C10B N1 124.7(3) 2_656 .
C4A C10B N1 115.3(5) . .
N1 C11 C12 117.5(5) . .
N1 C11 S18 123.9(5) . .
C12 C11 S18 118.4(4) . .
C13 C12 C17 119.1(5) . .
C13 C12 C11 120.5(5) . .
C17 C12 C11 120.3(5) . .
C14 C13 C12 120.6(6) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 120.2(6) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 121.5(6) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C17 C16 C15 118.2(6) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C16 C17 C12 120.4(6) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
O23 C19 C30 110.8(5) . .
O23 C19 C36 104.3(5) . .
C30 C19 C36 109.8(5) . .
O23 C19 C20 106.3(5) . .
C30 C19 C20 116.0(5) . .
C36 C19 C20 109.0(5) . .
O25 C20 C19 109.4(5) . .
O25 C20 C21 101.9(5) . .
C19 C20 C21 116.4(6) . .
O25 C20 H20 109.6 . .
C19 C20 H20 109.6 . .
C21 C20 H20 109.6 . .
O27 C21 C22 109.2(5) . .
O27 C21 C20 103.2(5) . .
C22 C21 C20 116.0(5) . .
O27 C21 H21 109.4 . .
C22 C21 H21 109.4 . .
C20 C21 H21 109.4 . .
O24 C22 C42 112.3(5) . .
O24 C22 C21 102.5(4) . .
C42 C22 C21 114.2(5) . .
O24 C22 C48 105.9(5) . .
C42 C22 C48 109.8(5) . .
C21 C22 C48 111.6(5) . .
C19 O23 H23 109.5 . .
C22 O24 H24 109.5 . .
C26 O25 C20 107.2(4) . .
O25 C26 O27 104.7(5) . .
O25 C26 C29 111.0(6) . .
O27 C26 C29 111.1(7) . .
O25 C26 C28 108.7(6) . .
O27 C26 C28 109.3(6) . .
C29 C26 C28 111.7(7) . .
C21 O27 C26 110.0(4) . .
C26 C28 H28C 109.5 . .
C26 C28 H28B 109.5 . .
H28C C28 H28B 109.5 . .
C26 C28 H28A 109.5 . .
H28C C28 H28A 109.5 . .
H28B C28 H28A 109.5 . .
C26 C29 H29C 109.5 . .
C26 C29 H29B 109.5 . .
H29C C29 H29B 109.5 . .
C26 C29 H29A 109.5 . .
H29C C29 H29A 109.5 . .
H29B C29 H29A 109.5 . .
C31 C30 C35 115.5(8) . .
C31 C30 C19 126.6(7) . .
C35 C30 C19 117.9(7) . .
C30 C31 C32 123.2(8) . .
C30 C31 H31 118.4 . .
C32 C31 H31 118.4 . .
C33 C32 C31 121.5(8) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C34 116.6(8) . .
C32 C33 H33 121.7 . .
C34 C33 H33 121.7 . .
C35 C34 C33 120.0(9) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 123.1(9) . .
C34 C35 H35 118.4 . .
C30 C35 H35 118.4 . .
C41 C36 C37 118.3(7) . .
C41 C36 C19 118.8(7) . .
C37 C36 C19 122.8(7) . .
C36 C37 C38 119.8(8) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C39 C38 C37 120.5(8) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C40 C39 C38 120.2(7) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 118.2(9) . .
C39 C40 H40 120.9 . .
C41 C40 H40 120.9 . .
C36 C41 C40 122.9(9) . .
C36 C41 H41 118.6 . .
C40 C41 H41 118.6 . .
C47 C42 C43 118.1(7) . .
C47 C42 C22 122.0(6) . .
C43 C42 C22 119.7(6) . .
C44 C43 C42 121.5(7) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C43 C44 C45 119.0(8) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C46 C45 C44 121.3(9) . .
C46 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C45 C46 C47 119.2(8) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
C46 C47 C42 120.7(8) . .
C46 C47 H47 119.6 . .
C42 C47 H47 119.6 . .
C53 C48 C49 118.4(6) . .
C53 C48 C22 118.9(6) . .
C49 C48 C22 122.6(6) . .
C48 C49 C50 119.3(7) . .
C48 C49 H49 120.4 . .
C50 C49 H49 120.4 . .
C51 C50 C49 121.1(8) . .
C51 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C50 C51 C52 120.2(7) . .
C50 C51 H51 119.9 . .
C52 C51 H51 119.9 . .
C51 C52 C53 117.1(8) . .
C51 C52 H52 121.4 . .
C53 C52 H52 121.4 . .
C48 C53 C52 123.8(7) . .
C48 C53 H53 118.1 . .
C52 C53 H53 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C11 1.339(7) .
N1 C10B 1.448(7) .
N1 C2 1.483(8) .
C2 C3 1.536(9) .
C2 H2B 0.9700 .
C2 H2A 0.9700 .
C3 C4 1.514(10) .
C3 H3B 0.9700 .
C3 H3A 0.9700 .
C4A C5 1.367(9) .
C4A C10B 1.436(8) .
C4A C4 1.478(10) .
C4 H4B 0.9700 .
C4 H4A 0.9700 .
C5 C5 1.382(15) 2_656
C5 H5 0.9300 .
C10B C10B 1.379(12) 2_656
C11 C12 1.513(8) .
C11 S18 1.665(6) .
C12 C13 1.395(8) .
C12 C17 1.397(8) .
C13 C14 1.378(9) .
C13 H13 0.9300 .
C14 C15 1.350(10) .
C14 H14 0.9300 .
C15 C16 1.411(10) .
C15 H15 0.9300 .
C16 C17 1.393(9) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C19 O23 1.434(8) .
C19 C30 1.523(10) .
C19 C36 1.543(9) .
C19 C20 1.548(9) .
C20 O25 1.436(7) .
C20 C21 1.571(8) .
C20 H20 0.9800 .
C21 O27 1.440(7) .
C21 C22 1.563(9) .
C21 H21 0.9800 .
C22 O24 1.448(7) .
C22 C42 1.543(10) .
C22 C48 1.578(8) .
O23 H23 0.8200 .
O24 H24 0.8200 .
O25 C26 1.426(8) .
C26 O27 1.447(8) .
C26 C29 1.503(12) .
C26 C28 1.525(10) .
C28 H28C 0.9600 .
C28 H28B 0.9600 .
C28 H28A 0.9600 .
C29 H29C 0.9600 .
C29 H29B 0.9600 .
C29 H29A 0.9600 .
C30 C31 1.355(10) .
C30 C35 1.401(11) .
C31 C32 1.395(13) .
C31 H31 0.9300 .
C32 C33 1.374(14) .
C32 H32 0.9300 .
C33 C34 1.420(14) .
C33 H33 0.9300 .
C34 C35 1.377(14) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C41 1.364(11) .
C36 C37 1.384(11) .
C37 C38 1.405(11) .
C37 H37 0.9300 .
C38 C39 1.393(13) .
C38 H38 0.9300 .
C39 C40 1.362(14) .
C39 H39 0.9300 .
C40 C41 1.415(11) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C47 1.376(10) .
C42 C43 1.392(9) .
C43 C44 1.348(12) .
C43 H43 0.9300 .
C44 C45 1.374(13) .
C44 H44 0.9300 .
C45 C46 1.361(13) .
C45 H45 0.9300 .
C46 C47 1.374(12) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C53 1.345(10) .
C48 C49 1.371(10) .
C49 C50 1.395(10) .
C49 H49 0.9300 .
C50 C51 1.360(12) .
C50 H50 0.9300 .
C51 C52 1.373(13) .
C51 H51 0.9300 .
C52 C53 1.392(10) .
C52 H52 0.9300 .
C53 H53 0.9300 .
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_4
C11 N1 C2 C3 114.2(7) .
C10B N1 C2 C3 -60.9(7) .
N1 C2 C3 C4 22.3(9) .
C5 C4A C4 C3 137.9(8) .
C10B C4A C4 C3 -41.5(9) .
C2 C3 C4 C4A 26.6(10) .
C10B C4A C5 C5 -1.3(11) 2_656
C4 C4A C5 C5 179.4(8) 2_656
C5 C4A C10B C10B -0.4(9) 2_656
C4 C4A C10B C10B 179.0(6) 2_656
C5 C4A C10B N1 -175.9(6) .
C4 C4A C10B N1 3.5(7) .
C11 N1 C10B C10B 58.0(9) 2_656
C2 N1 C10B C10B -127.1(7) 2_656
C11 N1 C10B C4A -126.8(6) .
C2 N1 C10B C4A 48.1(6) .
C10B N1 C11 C12 12.2(8) .
C2 N1 C11 C12 -162.2(5) .
C10B N1 C11 S18 -172.4(4) .
C2 N1 C11 S18 13.1(8) .
N1 C11 C12 C13 -136.5(5) .
S18 C11 C12 C13 47.8(7) .
N1 C11 C12 C17 47.6(7) .
S18 C11 C12 C17 -128.0(5) .
C17 C12 C13 C14 -2.9(9) .
C11 C12 C13 C14 -178.8(6) .
C12 C13 C14 C15 3.1(10) .
C13 C14 C15 C16 -2.0(11) .
C14 C15 C16 C17 0.7(11) .
C15 C16 C17 C12 -0.5(10) .
C13 C12 C17 C16 1.6(9) .
C11 C12 C17 C16 177.6(6) .
O23 C19 C20 O25 -167.8(5) .
C30 C19 C20 O25 68.5(7) .
C36 C19 C20 O25 -55.9(7) .
O23 C19 C20 C21 77.4(7) .
C30 C19 C20 C21 -46.2(7) .
C36 C19 C20 C21 -170.7(5) .
O25 C20 C21 O27 24.4(7) .
C19 C20 C21 O27 143.3(5) .
O25 C20 C21 C22 143.7(5) .
C19 C20 C21 C22 -97.4(7) .
O27 C21 C22 O24 178.5(5) .
C20 C21 C22 O24 62.4(7) .
O27 C21 C22 C42 56.7(6) .
C20 C21 C22 C42 -59.3(7) .
O27 C21 C22 C48 -68.6(6) .
C20 C21 C22 C48 175.4(5) .
C19 C20 O25 C26 -159.8(6) .
C21 C20 O25 C26 -36.1(7) .
C20 O25 C26 O27 34.0(7) .
C20 O25 C26 C29 -86.0(7) .
C20 O25 C26 C28 150.7(6) .
C22 C21 O27 C26 -128.7(6) .
C20 C21 O27 C26 -4.8(7) .
O25 C26 O27 C21 -17.0(8) .
C29 C26 O27 C21 103.0(7) .
C28 C26 O27 C21 -133.3(7) .
O23 C19 C30 C31 -149.5(6) .
C36 C19 C30 C31 95.9(8) .
C20 C19 C30 C31 -28.2(9) .
O23 C19 C30 C35 33.3(8) .
C36 C19 C30 C35 -81.4(7) .
C20 C19 C30 C35 154.5(6) .
C35 C30 C31 C32 0.1(11) .
C19 C30 C31 C32 -177.2(7) .
C30 C31 C32 C33 1.3(13) .
C31 C32 C33 C34 -0.2(13) .
C32 C33 C34 C35 -2.3(13) .
C33 C34 C35 C30 3.9(15) .
C31 C30 C35 C34 -2.7(12) .
C19 C30 C35 C34 174.8(8) .
O23 C19 C36 C41 44.1(9) .
C30 C19 C36 C41 162.8(8) .
C20 C19 C36 C41 -69.2(9) .
O23 C19 C36 C37 -137.7(7) .
C30 C19 C36 C37 -19.0(9) .
C20 C19 C36 C37 109.1(8) .
C41 C36 C37 C38 -5.5(12) .
C19 C36 C37 C38 176.2(7) .
C36 C37 C38 C39 4.7(13) .
C37 C38 C39 C40 -2.8(14) .
C38 C39 C40 C41 1.8(17) .
C37 C36 C41 C40 4.7(15) .
C19 C36 C41 C40 -177.0(10) .
C39 C40 C41 C36 -2.9(18) .
O24 C22 C42 C47 154.5(6) .
C21 C22 C42 C47 -89.3(7) .
C48 C22 C42 C47 36.9(9) .
O24 C22 C42 C43 -30.6(8) .
C21 C22 C42 C43 85.6(7) .
C48 C22 C42 C43 -148.1(6) .
C47 C42 C43 C44 0.9(10) .
C22 C42 C43 C44 -174.3(7) .
C42 C43 C44 C45 1.8(11) .
C43 C44 C45 C46 -3.3(13) .
C44 C45 C46 C47 2.2(14) .
C45 C46 C47 C42 0.6(13) .
C43 C42 C47 C46 -2.1(11) .
C22 C42 C47 C46 173.0(7) .
O24 C22 C48 C53 -60.1(7) .
C42 C22 C48 C53 61.4(7) .
C21 C22 C48 C53 -170.9(6) .
O24 C22 C48 C49 116.0(7) .
C42 C22 C48 C49 -122.5(7) .
C21 C22 C48 C49 5.2(8) .
C53 C48 C49 C50 -0.2(11) .
C22 C48 C49 C50 -176.3(6) .
C48 C49 C50 C51 1.8(12) .
C49 C50 C51 C52 -1.6(13) .
C50 C51 C52 C53 -0.2(13) .
C49 C48 C53 C52 -1.6(12) .
C22 C48 C53 C52 174.7(7) .
C51 C52 C53 C48 1.8(13) .
