#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:32:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179900 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/96/7019601.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_7019601
loop_
_publ_author_name
'Dey, Sandeep Kumar'
'Das, Gopal'
_publ_section_title
;
 Selective inclusion of PO(4)(3-) within persistent dimeric capsules of a
 tris(thiourea) receptor and evidence of cation/solvent sealed
 unimolecular capsules.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8960
_journal_page_last               8972
_journal_paper_doi               10.1039/c2dt30687e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '2(C27 H30 N10 O6 S3), 3(C8 H20 N), O4 P'
_chemical_formula_sum            'C78 H120 N23 O16 P S6'
_chemical_formula_weight         1859.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.957(3)
_cell_length_b                   19.957(3)
_cell_length_c                   14.7921(18)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.73
_cell_measurement_theta_min      2.35
_cell_volume                     5102.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Mercury 2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57085
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(12)
_refine_ls_extinction_coef       0.015(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   1.011
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2391
_reflns_number_gt                2633
_reflns_number_total             2865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30687e.txt
_cod_data_source_block           phosphate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P3(1)c
_cod_database_code               7019601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, 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
C13 C 0.41042(18) 0.1563(2) -0.0169(3) 0.0659(11) Uani 1 1 d G
C14 C 0.42232(19) 0.17935(19) -0.1069(3) 0.0802(14) Uani 1 1 d G
H14 H 0.4682 0.2230 -0.1243 0.096 Uiso 1 1 calc R
C15 C 0.3657(3) 0.1372(3) -0.1710(3) 0.106(2) Uani 1 1 d G
H15 H 0.3737 0.1527 -0.2312 0.127 Uiso 1 1 calc R
C16 C 0.2971(2) 0.0720(3) -0.1451(4) 0.110(3) Uani 1 1 d G
C17 C 0.28524(18) 0.0489(2) -0.0550(4) 0.109(2) Uani 1 1 d G
H17 H 0.2394 0.0053 -0.0377 0.131 Uiso 1 1 calc R
C18 C 0.3419(2) 0.0910(2) 0.0090(4) 0.099(2) Uani 1 1 d G
H18 H 0.3339 0.0756 0.0692 0.119 Uiso 1 1 calc R
S1 S 0.06614(8) 0.60807(9) 0.2167(3) 0.0766(4) Uani 1 1 d .
O1 O -0.1547(4) 0.2872(3) 0.5027(5) 0.143(2) Uani 1 1 d .
O2 O -0.0996(4) 0.3383(4) 0.6247(6) 0.138(2) Uani 1 1 d .
N1 N 0.3333 0.6667 0.1230(5) 0.0586(15) Uani 1 3 d S
N2 N 0.2156(2) 0.6639(2) 0.2500(3) 0.0584(9) Uani 1 1 d .
H2 H 0.2514 0.6665 0.2848 0.070 Uiso 1 1 d R
N3 N 0.1377(2) 0.5903(2) 0.3619(3) 0.0578(9) Uani 1 1 d .
H3 H 0.1788 0.6127 0.3945 0.069 Uiso 1 1 d R
N4 N -0.1028(3) 0.3397(3) 0.5445(6) 0.0956(17) Uani 1 1 d .
C1 C 0.2637(3) 0.6673(3) 0.0970(4) 0.0693(13) Uani 1 1 d .
H1A H 0.2218 0.6144 0.0901 0.083 Uiso 1 1 calc R
H1B H 0.2720 0.6929 0.0390 0.083 Uiso 1 1 calc R
C2 C 0.2403(3) 0.7086(3) 0.1664(4) 0.0664(12) Uani 1 1 d .
H2A H 0.2838 0.7597 0.1786 0.080 Uiso 1 1 calc R
H2B H 0.1983 0.7146 0.1425 0.080 Uiso 1 1 calc R
C3 C 0.1431(3) 0.6204(3) 0.2767(4) 0.0559(10) Uani 1 1 d .
C4 C 0.0738(2) 0.5280(3) 0.4019(4) 0.0540(9) Uani 1 1 d .
C5 C 0.0189(3) 0.4634(3) 0.3544(4) 0.0645(11) Uani 1 1 d .
H5 H 0.0216 0.4617 0.2918 0.077 Uiso 1 1 calc R
C6 C -0.0401(3) 0.4012(3) 0.4013(5) 0.0735(13) Uani 1 1 d .
H6 H -0.0773 0.3577 0.3706 0.088 Uiso 1 1 calc R
C7 C -0.0419(3) 0.4056(3) 0.4945(5) 0.0704(13) Uani 1 1 d .
C8 C 0.0114(3) 0.4677(3) 0.5419(4) 0.0668(12) Uani 1 1 d .
H8 H 0.0090 0.4687 0.6046 0.080 Uiso 1 1 calc R
C9 C 0.0687(3) 0.5288(3) 0.4954(4) 0.0590(10) Uani 1 1 d .
H9 H 0.1050 0.5720 0.5273 0.071 Uiso 1 1 calc R
S2 S 0.41212(11) 0.13998(14) 0.2049(3) 0.1086(7) Uani 1 1 d .
O3 O 0.1818(6) -0.0320(6) -0.1859(10) 0.224(5) Uani 1 1 d .
O4 O 0.2464(6) 0.0441(7) -0.2805(9) 0.198(5) Uani 1 1 d .
N5 N 0.6667 0.3333 0.2711(6) 0.0717(19) Uani 1 3 d S
N6 N 0.5561(2) 0.2075(2) 0.1441(4) 0.0645(10) Uani 1 1 d .
H6N H 0.5894 0.2325 0.1024 0.077 Uiso 1 1 d R
N7 N 0.4719(2) 0.1997(2) 0.0406(4) 0.0641(10) Uani 1 1 d .
H7N H 0.5076 0.2431 0.0194 0.077 Uiso 1 1 d R
N8 N 0.2394(5) 0.0253(5) -0.2073(8) 0.140(3) Uani 1 1 d .
C10 C 0.5996(4) 0.2588(4) 0.2980(4) 0.0804(15) Uani 1 1 d .
H10A H 0.5539 0.2641 0.3015 0.097 Uiso 1 1 calc R
H10B H 0.6087 0.2445 0.3575 0.097 Uiso 1 1 calc R
C11 C 0.5859(4) 0.1963(3) 0.2313(4) 0.0781(15) Uani 1 1 d .
H11A H 0.6341 0.1966 0.2208 0.094 Uiso 1 1 calc R
H11B H 0.5490 0.1463 0.2564 0.094 Uiso 1 1 calc R
C12 C 0.4840(3) 0.1836(3) 0.1263(4) 0.0643(12) Uani 1 1 d .
P1 P 0.3333 0.6667 0.4535(3) 0.0426(4) Uani 1 3 d S
O5 O 0.3333 0.6667 0.3500(4) 0.0493(11) Uani 1 3 d S
O6 O 0.33957(16) 0.59721(16) 0.4882(3) 0.0503(7) Uani 1 1 d .
N9 N 0.7342(3) 0.0407(3) 0.4520(4) 0.0825(12) Uiso 1 1 d .
C22 C 0.6474(7) -0.0647(7) 0.5665(7) 0.144(3) Uiso 1 1 d D
H22A H 0.6563 -0.0211 0.6026 0.215 Uiso 1 1 calc R
H22B H 0.6526 -0.1014 0.6035 0.215 Uiso 1 1 calc R
H22C H 0.5962 -0.0887 0.5415 0.215 Uiso 1 1 calc R
C19 C 0.7825(13) 0.0622(12) 0.3755(11) 0.226(8) Uiso 1 1 d D
H19A H 0.8348 0.0792 0.3961 0.271 Uiso 1 1 calc R
H19B H 0.7829 0.1065 0.3481 0.271 Uiso 1 1 calc R
C24 C 0.6679(9) 0.1132(8) 0.3922(12) 0.185(5) Uiso 1 1 d D
H24A H 0.6852 0.1490 0.4419 0.277 Uiso 1 1 calc R
H24B H 0.6179 0.1034 0.3727 0.277 Uiso 1 1 calc R
H24C H 0.7039 0.1349 0.3431 0.277 Uiso 1 1 calc R
C20 C 0.7631(13) 0.0022(12) 0.3028(11) 0.220(8) Uiso 1 1 d D
H20A H 0.7861 -0.0287 0.3174 0.329 Uiso 1 1 calc R
H20B H 0.7828 0.0275 0.2458 0.329 Uiso 1 1 calc R
H20C H 0.7079 -0.0304 0.2988 0.329 Uiso 1 1 calc R
C21 C 0.7059(10) -0.0380(10) 0.4908(9) 0.202(6) Uiso 1 1 d D
H21A H 0.7506 -0.0403 0.5126 0.243 Uiso 1 1 calc R
H21B H 0.6836 -0.0751 0.4419 0.243 Uiso 1 1 calc R
C25 C 0.7654(10) 0.1027(11) 0.5272(13) 0.204(6) Uiso 1 1 d D
H25A H 0.7854 0.1552 0.5054 0.245 Uiso 1 1 calc R
H25B H 0.7300 0.0914 0.5774 0.245 Uiso 1 1 calc R
C23 C 0.6624(10) 0.0383(8) 0.4221(12) 0.194(6) Uiso 1 1 d D
H23A H 0.6255 0.0175 0.4714 0.233 Uiso 1 1 calc R
H23B H 0.6411 0.0019 0.3724 0.233 Uiso 1 1 calc R
C26 C 0.827(2) 0.081(3) 0.544(4) 0.47(3) Uiso 1 1 d D
H26A H 0.8107 0.0311 0.5183 0.710 Uiso 1 1 calc R
H26B H 0.8346 0.0797 0.6078 0.710 Uiso 1 1 calc R
H26C H 0.8745 0.1188 0.5162 0.710 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'
P P 0.1023 0.0942 '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
N7 C13 C14 115.5(3) . .
N7 C13 C18 124.5(3) . .
C14 C13 C18 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 N8 117.4(6) . .
C15 C16 N8 122.5(6) . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
C1 N1 C1 113.2(2) . 3_565
C1 N1 C1 113.2(2) . 2_665
C1 N1 C1 113.2(2) 3_565 2_665
C3 N2 C2 125.3(4) . .
C3 N2 H2 117.6 . .
C2 N2 H2 117.0 . .
C3 N3 C4 128.0(4) . .
C3 N3 H3 116.1 . .
C4 N3 H3 115.9 . .
O2 N4 O1 121.4(6) . .
O2 N4 C7 119.6(6) . .
O1 N4 C7 119.0(7) . .
N1 C1 C2 112.4(4) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N2 C2 C1 109.9(4) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.6 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N2 C3 N3 112.4(4) . .
N2 C3 S1 124.0(3) . .
N3 C3 S1 123.5(3) . .
C9 C4 N3 116.9(4) . .
C9 C4 C5 119.0(4) . .
N3 C4 C5 123.9(4) . .
C4 C5 C6 119.7(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 118.4(5) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
C8 C7 C6 122.7(5) . .
C8 C7 N4 118.6(6) . .
C6 C7 N4 118.7(6) . .
C7 C8 C9 118.6(5) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.7 . .
C8 C9 C4 121.5(4) . .
C8 C9 H9 119.2 . .
C4 C9 H9 119.3 . .
C10 N5 C10 113.0(3) 2_655 .
C10 N5 C10 113.0(3) 2_655 3_665
C10 N5 C10 113.0(3) . 3_665
C12 N6 C11 125.2(4) . .
C12 N6 H6N 117.5 . .
C11 N6 H6N 117.2 . .
C12 N7 C13 129.2(4) . .
C12 N7 H7N 115.0 . .
C13 N7 H7N 115.8 . .
O4 N8 O3 118.2(11) . .
O4 N8 C16 118.9(9) . .
O3 N8 C16 122.8(11) . .
N5 C10 C11 110.8(5) . .
N5 C10 H10A 109.5 . .
C11 C10 H10A 109.5 . .
N5 C10 H10B 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
N6 C11 C10 111.4(5) . .
N6 C11 H11A 109.3 . .
C10 C11 H11A 109.4 . .
N6 C11 H11B 109.4 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
N6 C12 N7 113.5(4) . .
N6 C12 S2 122.9(4) . .
N7 C12 S2 123.5(4) . .
O5 P1 O6 109.45(11) . 3_565
O5 P1 O6 109.45(12) . 2_665
O6 P1 O6 109.49(11) 3_565 2_665
O5 P1 O6 109.45(11) . .
O6 P1 O6 109.49(12) 3_565 .
O6 P1 O6 109.49(11) 2_665 .
C19 N9 C23 105.9(11) . .
C19 N9 C21 118.2(11) . .
C23 N9 C21 103.3(10) . .
C19 N9 C25 113.2(11) . .
C23 N9 C25 103.7(10) . .
C21 N9 C25 110.8(10) . .
C21 C22 H22A 109.3 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.6 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N9 C19 C20 117.8(16) . .
N9 C19 H19A 107.8 . .
C20 C19 H19A 107.9 . .
N9 C19 H19B 107.8 . .
C20 C19 H19B 107.9 . .
H19A C19 H19B 107.2 . .
C23 C24 H24A 109.6 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C19 C20 H20A 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 110.0 . .
C19 C20 H20C 109.0 . .
H20A C20 H20C 108.1 . .
H20B C20 H20C 108.1 . .
N9 C21 C22 118.4(12) . .
N9 C21 H21A 108.0 . .
C22 C21 H21A 107.8 . .
N9 C21 H21B 107.5 . .
C22 C21 H21B 107.6 . .
H21A C21 H21B 107.1 . .
C26 C25 N9 87(2) . .
C26 C25 H25A 115.0 . .
N9 C25 H25A 114.3 . .
C26 C25 H25B 113.2 . .
N9 C25 H25B 114.1 . .
H25A C25 H25B 111.3 . .
N9 C23 C24 117.9(12) . .
N9 C23 H23A 107.8 . .
C24 C23 H23A 107.8 . .
N9 C23 H23B 107.8 . .
C24 C23 H23B 107.9 . .
H23A C23 H23B 107.2 . .
C25 C26 H26A 109.0 . .
C25 C26 H26B 109.0 . .
H26A C26 H26B 109.0 . .
C25 C26 H26C 108.9 . .
H26A C26 H26C 110.0 . .
H26B C26 H26C 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C13 N7 1.385(5) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C17 1.3900 .
C16 N8 1.403(9) .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 H18 0.9300 .
S1 C3 1.682(5) .
O1 N4 1.211(9) .
O2 N4 1.190(9) .
N1 C1 1.447(6) .
N1 C1 1.447(6) 3_565
N1 C1 1.447(6) 2_665
N2 C3 1.321(6) .
N2 C2 1.458(6) .
N2 H2 0.8600 .
N3 C3 1.378(6) .
N3 C4 1.392(6) .
N3 H3 0.8600 .
N4 C7 1.467(7) .
C1 C2 1.529(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C4 C9 1.388(6) .
C4 C5 1.394(7) .
C5 C6 1.395(8) .
C5 H5 0.9300 .
C6 C7 1.383(9) .
C6 H6 0.9300 .
C7 C8 1.356(8) .
C8 C9 1.369(7) .
C8 H8 0.9300 .
C9 H9 0.9300 .
S2 C12 1.709(5) .
O3 N8 1.189(12) .
O4 N8 1.132(13) .
N5 C10 1.474(6) 2_655
N5 C10 1.474(6) .
N5 C10 1.474(6) 3_665
N6 C12 1.296(7) .
N6 C11 1.484(7) .
N6 H6N 0.8603 .
N7 C12 1.359(7) .
N7 H7N 0.8598 .
C10 C11 1.505(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
P1 O5 1.532(5) .
P1 O6 1.540(3) 3_565
P1 O6 1.540(3) 2_665
P1 O6 1.540(3) .
N9 C19 1.407(19) .
N9 C23 1.478(17) .
N9 C21 1.492(17) .
N9 C25 1.546(19) .
C22 C21 1.5100(10) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C19 C20 1.5096(10) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C24 C23 1.5099(11) .
C24 H24A 0.9601 .
C24 H24B 0.9601 .
C24 H24C 0.9601 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C25 C26 1.5103(16) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C26 H26A 0.9649 .
C26 H26B 0.9648 .
C26 H26C 0.9641 .
