#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201793.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_7201793
loop_
_publ_author_name
'Lavy, Tali'
'Sheynin, Yana'
'Sparkes, Hazel A.'
'Howard, Judith A. K.'
'Kaftory, Menahem'
_publ_section_title
;
 Controlled photochemical reaction of 4-oxo(phenylacetyl)morpholine and
 1-(phenylglyoxylyl)piperidine in solid supramolecular systems
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              734
_journal_paper_doi               10.1039/b715981a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C30 H27 N O5'
_chemical_formula_sum            'C30 H27 N O5'
_chemical_formula_weight         481.53
_chemical_name_common
;2,5-diphenylhydroquinone, 4-oxo(phenylacetyl)morpholine
clathrate
;
_chemical_name_systematic
;
2,5-diphenylhydroquinone,
4-oxo(phenylacetyl)morpholine clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.147(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6505(4)
_cell_length_b                   18.1949(8)
_cell_length_c                   10.6107(6)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.018
_cell_volume                     2543.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4474
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0577
_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)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                1994
_reflns_number_total             4474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715981a.txt
_cod_data_source_block           IIIa
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7201793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1A O -0.08748(14) 0.02718(13) 0.2024(2) 0.0647(7) Uani 1 1 d . . .
H1OA H -0.1494 0.0271 0.1736 0.097 Uiso 1 1 calc R . .
C1A C -0.1012(2) 0.01279(16) -0.0256(3) 0.0483(8) Uani 1 1 d . . .
H1A H -0.1704 0.0219 -0.0412 0.058 Uiso 1 1 calc R . .
C2A C -0.0428(2) 0.01323(15) 0.1023(3) 0.0473(8) Uani 1 1 d . . .
C3A C 0.0622(2) 0.00053(15) 0.1319(3) 0.0461(8) Uani 1 1 d . . .
C4A C 0.1311(2) 0.00250(16) 0.2659(3) 0.0501(8) Uani 1 1 d . . .
C5A C 0.1007(3) -0.01730(18) 0.3759(3) 0.0655(10) Uani 1 1 d . . .
H5A H 0.0346 -0.0336 0.3668 0.079 Uiso 1 1 calc R . .
C6A C 0.1672(3) -0.0132(2) 0.4996(4) 0.0810(12) Uani 1 1 d . . .
H6A H 0.1454 -0.0272 0.5721 0.097 Uiso 1 1 calc R . .
C7A C 0.2648(3) 0.0113(2) 0.5157(4) 0.0842(12) Uani 1 1 d . . .
H7A H 0.3085 0.0151 0.5989 0.101 Uiso 1 1 calc R . .
C8A C 0.2972(3) 0.0302(2) 0.4088(4) 0.0749(11) Uani 1 1 d . . .
H8A H 0.3635 0.0463 0.4192 0.090 Uiso 1 1 calc R . .
C9A C 0.2318(2) 0.02557(17) 0.2852(3) 0.0614(9) Uani 1 1 d . . .
H9A H 0.2553 0.0380 0.2133 0.074 Uiso 1 1 calc R . .
O1B O 0.70101(13) -0.01808(12) 0.1378(2) 0.0631(7) Uani 1 1 d . . .
H1OB H 0.7088 -0.0590 0.1713 0.095 Uiso 1 1 calc R . .
C1B C 0.5281(2) -0.06015(16) 0.0782(3) 0.0524(8) Uani 1 1 d . . .
H1B H 0.5476 -0.1008 0.1320 0.063 Uiso 1 1 calc R . .
C2B C 0.60013(19) -0.00887(17) 0.0701(3) 0.0493(8) Uani 1 1 d . . .
C3B C 0.5736(2) 0.05320(17) -0.0080(3) 0.0494(8) Uani 1 1 d . . .
C4B C 0.6487(2) 0.11039(17) -0.0204(3) 0.0501(8) Uani 1 1 d . . .
C5B C 0.6520(2) 0.1345(2) -0.1422(4) 0.0728(11) Uani 1 1 d . . .
H5B H 0.6078 0.1145 -0.2162 0.087 Uiso 1 1 calc R . .
C6B C 0.7203(3) 0.1883(2) -0.1561(5) 0.0908(13) Uani 1 1 d . . .
H6B H 0.7217 0.2041 -0.2389 0.109 Uiso 1 1 calc R . .
C7B C 0.7856(3) 0.2178(2) -0.0484(5) 0.0863(13) Uani 1 1 d . . .
H7B H 0.8318 0.2536 -0.0578 0.104 Uiso 1 1 calc R . .
C8B C 0.7833(2) 0.1950(2) 0.0736(5) 0.0725(11) Uani 1 1 d . . .
H8B H 0.8279 0.2154 0.1469 0.087 Uiso 1 1 calc R . .
C9B C 0.7147(2) 0.14147(18) 0.0885(3) 0.0592(9) Uani 1 1 d . . .
H9B H 0.7131 0.1264 0.1717 0.071 Uiso 1 1 calc R . .
O2 O 0.27054(18) 0.19798(15) 0.0902(3) 0.0886(9) Uani 1 1 d . . .
O3 O 0.27338(16) 0.34847(13) 0.2393(2) 0.0761(8) Uani 1 1 d . . .
C10 C 0.2996(2) 0.22399(19) 0.1994(4) 0.0641(10) Uani 1 1 d . . .
C11 C 0.3953(2) 0.20190(18) 0.2923(4) 0.0599(9) Uani 1 1 d . . .
C12 C 0.4229(3) 0.22864(19) 0.4181(4) 0.0718(10) Uani 1 1 d . . .
H12 H 0.3819 0.2628 0.4449 0.086 Uiso 1 1 calc R . .
C13 C 0.5116(3) 0.2048(2) 0.5048(4) 0.0901(13) Uani 1 1 d . . .
H13 H 0.5300 0.2228 0.5898 0.108 Uiso 1 1 calc R . .
C14 C 0.5721(3) 0.1546(2) 0.4650(5) 0.0920(13) Uani 1 1 d . . .
H14 H 0.6318 0.1387 0.5230 0.110 Uiso 1 1 calc R . .
C15 C 0.5453(3) 0.1279(2) 0.3407(5) 0.0897(13) Uani 1 1 d . . .
H15 H 0.5867 0.0937 0.3147 0.108 Uiso 1 1 calc R . .
C16 C 0.4580(3) 0.1509(2) 0.2537(4) 0.0751(11) Uani 1 1 d . . .
H16 H 0.4405 0.1325 0.1690 0.090 Uiso 1 1 calc R . .
C17 C 0.2383(3) 0.2863(2) 0.2360(3) 0.0650(10) Uani 1 1 d . A .
N1 N 0.1466(2) 0.27106(16) 0.2509(4) 0.0938(11) Uani 1 1 d D . .
O4 O -0.01308(18) 0.24072(14) 0.3588(3) 0.1009(10) Uani 1 1 d D . .
C18 C 0.0706(5) 0.3277(3) 0.2536(7) 0.081(2) Uani 0.720(6) 1 d PD A 1
H18A H 0.0146 0.3249 0.1756 0.097 Uiso 0.720(6) 1 calc PR A 1
H18B H 0.1005 0.3763 0.2584 0.097 Uiso 0.720(6) 1 calc PR A 1
C19 C 0.0336(5) 0.3122(3) 0.3756(7) 0.086(2) Uani 0.720(6) 1 d PD A 1
H19A H 0.0903 0.3129 0.4530 0.103 Uiso 0.720(6) 1 calc PR A 1
H19B H -0.0151 0.3492 0.3852 0.103 Uiso 0.720(6) 1 calc PR A 1
C20 C 0.0640(5) 0.1857(3) 0.3617(7) 0.0779(19) Uani 0.720(6) 1 d PD A 1
H20A H 0.0365 0.1368 0.3646 0.093 Uiso 0.720(6) 1 calc PR A 1
H20B H 0.1208 0.1923 0.4378 0.093 Uiso 0.720(6) 1 calc PR A 1
C21 C 0.0982(4) 0.1960(2) 0.2363(6) 0.0703(18) Uani 0.720(6) 1 d PD A 1
H21A H 0.1467 0.1584 0.2285 0.084 Uiso 0.720(6) 1 calc PR A 1
H21B H 0.0407 0.1941 0.1600 0.084 Uiso 0.720(6) 1 calc PR A 1
C22 C 0.1481(9) 0.2043(6) 0.3280(15) 0.084(5) Uiso 0.280(6) 1 d PD A 2
H22A H 0.1752 0.2134 0.4207 0.101 Uiso 0.280(6) 1 calc PR A 2
H22B H 0.1867 0.1653 0.3009 0.101 Uiso 0.280(6) 1 calc PR A 2
C23 C -0.0023(9) 0.3084(6) 0.2898(16) 0.083(5) Uiso 0.280(6) 1 d PD A 2
H23A H -0.0295 0.3014 0.1966 0.100 Uiso 0.280(6) 1 calc PR A 2
H23B H -0.0402 0.3476 0.3174 0.100 Uiso 0.280(6) 1 calc PR A 2
C24 C 0.1042(8) 0.3285(8) 0.3179(16) 0.078(6) Uiso 0.280(6) 1 d PD A 2
H24A H 0.1357 0.3281 0.4111 0.094 Uiso 0.280(6) 1 calc PR A 2
H24B H 0.1126 0.3768 0.2833 0.094 Uiso 0.280(6) 1 calc PR A 2
C25 C 0.0343(8) 0.1864(7) 0.2938(15) 0.066(5) Uiso 0.280(6) 1 d PD A 2
H25A H 0.0055 0.1887 0.2001 0.079 Uiso 0.280(6) 1 calc PR A 2
H25B H 0.0236 0.1374 0.3236 0.079 Uiso 0.280(6) 1 calc PR A 2
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
C2A O1A H1OA 109.5 . . ?
C2A C1A C3A 123.5(3) . 3 ?
C2A C1A H1A 118.2 . . ?
C3A C1A H1A 118.2 3 . ?
O1A C2A C1A 119.9(3) . . ?
O1A C2A C3A 119.3(3) . . ?
C1A C2A C3A 120.8(3) . . ?
C1A C3A C2A 115.7(3) 3 . ?
C1A C3A C4A 120.0(3) 3 . ?
C2A C3A C4A 124.3(3) . . ?
C5A C4A C9A 117.0(3) . . ?
C5A C4A C3A 123.0(3) . . ?
C9A C4A C3A 120.0(3) . . ?
C4A C5A C6A 121.1(3) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C7A C6A C5A 120.6(4) . . ?
C7A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
C8A C7A C6A 119.6(4) . . ?
C8A C7A H7A 120.2 . . ?
C6A C7A H7A 120.2 . . ?
C7A C8A C9A 120.2(4) . . ?
C7A C8A H8A 119.9 . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A C4A 121.5(4) . . ?
C8A C9A H9A 119.2 . . ?
C4A C9A H9A 119.2 . . ?
C2B O1B H1OB 109.5 . . ?
C2B C1B C3B 122.2(3) . 3_655 ?
C2B C1B H1B 118.9 . . ?
C3B C1B H1B 118.9 3_655 . ?
C1B C2B O1B 121.0(3) . . ?
C1B C2B C3B 120.6(2) . . ?
O1B C2B C3B 118.4(3) . . ?
C2B C3B C1B 117.3(3) . 3_655 ?
C2B C3B C4B 122.7(2) . . ?
C1B C3B C4B 120.0(3) 3_655 . ?
C5B C4B C9B 118.6(3) . . ?
C5B C4B C3B 119.8(3) . . ?
C9B C4B C3B 121.6(3) . . ?
C4B C5B C6B 120.8(4) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C7B C6B C5B 120.0(4) . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C8B 120.1(4) . . ?
C6B C7B H7B 119.9 . . ?
C8B C7B H7B 119.9 . . ?
C7B C8B C9B 120.3(4) . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C4B C9B C8B 120.1(4) . . ?
C4B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
O2 C10 C11 122.9(3) . . ?
O2 C10 C17 118.0(3) . . ?
C11 C10 C17 118.9(3) . . ?
C12 C11 C16 119.0(3) . . ?
C12 C11 C10 121.6(3) . . ?
C16 C11 C10 119.4(4) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O3 C17 N1 124.2(3) . . ?
O3 C17 C10 117.3(3) . . ?
N1 C17 C10 118.2(3) . . ?
C17 N1 C22 111.4(5) . . ?
C17 N1 C24 114.3(6) . . ?
C22 N1 C24 105.7(11) . . ?
C17 N1 C18 123.2(4) . . ?
C22 N1 C18 118.6(7) . . ?
C24 N1 C18 28.2(6) . . ?
C17 N1 C21 125.3(3) . . ?
C22 N1 C21 41.1(6) . . ?
C24 N1 C21 118.5(7) . . ?
C18 N1 C21 110.1(4) . . ?
C19 O4 C20 109.1(4) . . ?
C19 O4 C25 115.9(7) . . ?
C20 O4 C25 29.1(6) . . ?
C19 O4 C23 36.9(6) . . ?
C20 O4 C23 115.3(7) . . ?
C25 O4 C23 102.8(11) . . ?
N1 C18 C19 106.1(4) . . ?
N1 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
N1 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
O4 C19 C18 107.2(5) . . ?
O4 C19 H19A 110.3 . . ?
C18 C19 H19A 110.3 . . ?
O4 C19 H19B 110.3 . . ?
C18 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
O4 C20 C21 106.3(4) . . ?
O4 C20 H20A 110.5 . . ?
C21 C20 H20A 110.5 . . ?
O4 C20 H20B 110.5 . . ?
C21 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
N1 C21 C20 104.3(4) . . ?
N1 C21 H21A 110.9 . . ?
C20 C21 H21A 110.9 . . ?
N1 C21 H21B 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
N1 C22 C25 100.3(10) . . ?
N1 C22 H22A 111.7 . . ?
C25 C22 H22A 111.7 . . ?
N1 C22 H22B 111.7 . . ?
C25 C22 H22B 111.7 . . ?
H22A C22 H22B 109.5 . . ?
C24 C23 O4 109.6(11) . . ?
C24 C23 H23A 109.7 . . ?
O4 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
O4 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 N1 102.9(10) . . ?
C23 C24 H24A 111.2 . . ?
N1 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
N1 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
O4 C25 C22 107.0(9) . . ?
O4 C25 H25A 110.3 . . ?
C22 C25 H25A 110.3 . . ?
O4 C25 H25B 110.3 . . ?
C22 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
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
O1A C2A 1.380(4) . ?
O1A H1OA 0.8200 . ?
C1A C2A 1.383(4) . ?
C1A C3A 1.389(4) 3 ?
C1A H1A 0.9300 . ?
C2A C3A 1.403(4) . ?
C3A C1A 1.389(4) 3 ?
C3A C4A 1.487(4) . ?
C4A C5A 1.386(4) . ?
C4A C9A 1.400(4) . ?
C5A C6A 1.389(4) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.373(5) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.364(5) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.383(4) . ?
C8A H8A 0.9300 . ?
C9A H9A 0.9300 . ?
O1B C2B 1.387(3) . ?
O1B H1OB 0.8200 . ?
C1B C2B 1.374(4) . ?
C1B C3B 1.399(4) 3_655 ?
C1B H1B 0.9300 . ?
C2B C3B 1.392(4) . ?
C3B C1B 1.399(4) 3_655 ?
C3B C4B 1.491(4) . ?
C4B C5B 1.377(4) . ?
C4B C9B 1.387(4) . ?
C5B C6B 1.385(5) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.363(5) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.368(5) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.388(5) . ?
C8B H8B 0.9300 . ?
C9B H9B 0.9300 . ?
O2 C10 1.217(4) . ?
O3 C17 1.225(4) . ?
C10 C11 1.472(5) . ?
C10 C17 1.519(5) . ?
C11 C12 1.377(4) . ?
C11 C16 1.395(5) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N1 1.331(4) . ?
N1 C22 1.462(5) . ?
N1 C24 1.466(5) . ?
N1 C18 1.468(5) . ?
N1 C21 1.507(5) . ?
O4 C19 1.438(6) . ?
O4 C20 1.447(5) . ?
O4 C25 1.450(5) . ?
O4 C23 1.460(5) . ?
C18 C19 1.534(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.532(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C25 1.535(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.452(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 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
C3A C1A C2A O1A 179.8(3) 3 . . . ?
C3A C1A C2A C3A 0.6(5) 3 . . . ?
O1A C2A C3A C1A -179.8(3) . . . 3 ?
C1A C2A C3A C1A -0.6(5) . . . 3 ?
O1A C2A C3A C4A -1.4(4) . . . . ?
C1A C2A C3A C4A 177.8(3) . . . . ?
C1A C3A C4A C5A -150.2(3) 3 . . . ?
C2A C3A C4A C5A 31.5(4) . . . . ?
C1A C3A C4A C9A 30.2(4) 3 . . . ?
C2A C3A C4A C9A -148.1(3) . . . . ?
C9A C4A C5A C6A 0.9(5) . . . . ?
C3A C4A C5A C6A -178.7(3) . . . . ?
C4A C5A C6A C7A 0.6(5) . . . . ?
C5A C6A C7A C8A -1.5(6) . . . . ?
C6A C7A C8A C9A 0.8(6) . . . . ?
C7A C8A C9A C4A 0.8(5) . . . . ?
C5A C4A C9A C8A -1.7(4) . . . . ?
C3A C4A C9A C8A 178.0(3) . . . . ?
C3B C1B C2B O1B -178.1(3) 3_655 . . . ?
C3B C1B C2B C3B 0.9(5) 3_655 . . . ?
C1B C2B C3B C1B -0.9(5) . . . 3_655 ?
O1B C2B C3B C1B 178.2(3) . . . 3_655 ?
C1B C2B C3B C4B -179.9(3) . . . . ?
O1B C2B C3B C4B -0.8(5) . . . . ?
C2B C3B C4B C5B 131.3(3) . . . . ?
C1B C3B C4B C5B -47.7(4) 3_655 . . . ?
C2B C3B C4B C9B -50.1(4) . . . . ?
C1B C3B C4B C9B 130.9(3) 3_655 . . . ?
C9B C4B C5B C6B 0.6(5) . . . . ?
C3B C4B C5B C6B 179.2(3) . . . . ?
C4B C5B C6B C7B 0.1(6) . . . . ?
C5B C6B C7B C8B -0.5(6) . . . . ?
C6B C7B C8B C9B 0.1(6) . . . . ?
C5B C4B C9B C8B -0.9(5) . . . . ?
C3B C4B C9B C8B -179.5(3) . . . . ?
C7B C8B C9B C4B 0.6(5) . . . . ?
O2 C10 C11 C12 -175.6(3) . . . . ?
C17 C10 C11 C12 9.6(5) . . . . ?
O2 C10 C11 C16 2.3(5) . . . . ?
C17 C10 C11 C16 -172.5(3) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C13 177.6(3) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C15 C16 C11 -0.3(6) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
C10 C11 C16 C15 -177.6(3) . . . . ?
O2 C10 C17 O3 -104.6(4) . . . . ?
C11 C10 C17 O3 70.4(4) . . . . ?
O2 C10 C17 N1 69.5(5) . . . . ?
C11 C10 C17 N1 -115.5(4) . . . . ?
O3 C17 N1 C22 -141.0(8) . . . . ?
C10 C17 N1 C22 45.3(9) . . . . ?
O3 C17 N1 C24 -21.2(10) . . . . ?
C10 C17 N1 C24 165.1(9) . . . . ?
O3 C17 N1 C18 9.5(7) . . . . ?
C10 C17 N1 C18 -164.2(5) . . . . ?
O3 C17 N1 C21 174.6(4) . . . . ?
C10 C17 N1 C21 0.9(6) . . . . ?
C17 N1 C18 C19 -129.8(5) . . . . ?
C22 N1 C18 C19 18.7(10) . . . . ?
C24 N1 C18 C19 -49.9(15) . . . . ?
C21 N1 C18 C19 63.1(6) . . . . ?
C20 O4 C19 C18 67.3(6) . . . . ?
C25 O4 C19 C18 36.6(9) . . . . ?
C23 O4 C19 C18 -39.7(11) . . . . ?
N1 C18 C19 O4 -62.4(7) . . . . ?
C19 O4 C20 C21 -69.3(6) . . . . ?
C25 O4 C20 C21 39.9(13) . . . . ?
C23 O4 C20 C21 -29.9(10) . . . . ?
C17 N1 C21 C20 128.8(5) . . . . ?
C22 N1 C21 C20 46.4(9) . . . . ?
C24 N1 C21 C20 -34.7(10) . . . . ?
C18 N1 C21 C20 -64.5(6) . . . . ?
O4 C20 C21 N1 64.7(6) . . . . ?
C17 N1 C22 C25 -162.9(7) . . . . ?
C24 N1 C22 C25 72.4(11) . . . . ?
C18 N1 C22 C25 45.1(13) . . . . ?
C21 N1 C22 C25 -43.2(5) . . . . ?
C19 O4 C23 C24 48.9(8) . . . . ?
C20 O4 C23 C24 -39.5(16) . . . . ?
C25 O4 C23 C24 -67.4(14) . . . . ?
O4 C23 C24 N1 69.0(17) . . . . ?
C17 N1 C24 C23 165.0(9) . . . . ?
C22 N1 C24 C23 -72.1(13) . . . . ?
C18 N1 C24 C23 49.7(8) . . . . ?
C21 N1 C24 C23 -29.7(15) . . . . ?
C19 O4 C25 C22 31.1(14) . . . . ?
C20 O4 C25 C22 -51.7(8) . . . . ?
C23 O4 C25 C22 67.8(13) . . . . ?
N1 C22 C25 O4 -71.7(14) . . . . ?
