#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100360.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_2100360
_journal_coeditor_code         BK5019
_journal_date_accepted         2005-10-20
_journal_date_recd_electronic  2005-07-06
_journal_issue                 1
_journal_name_full             'Acta Crystallographica, Section B'
_journal_page_first            128
_journal_page_last             134
_journal_paper_category        FA
_journal_volume                62
_journal_year                  2006
_chemical_formula_moiety       ?
_chemical_formula_sum          'C27 H33 N O3'
_chemical_formula_weight       419.54
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic
;
 ?
;
_symmetry_cell_setting         Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary geom
_audit_creation_method         SHELXL-97
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 12.4288(13)
_cell_length_b                 28.809(3)
_cell_length_c                 6.4326(6)
_cell_measurement_reflns_used  1822
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    20
_cell_measurement_theta_min    6
_cell_volume                   2303.3(4)
_computing_cell_refinement     'KM4CCD (Kuma Diffraction, 2000)'
_computing_data_collection     'KM4CCD (Kuma Diffraction, 2000)'
_computing_data_reduction      'KM4CCD (Kuma Diffraction, 2000)'
_computing_molecular_graphics  'ORTEP3 (Farrugia, 1997)'
_computing_publication_material 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature    293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type 'Kuma KM4CCD'
_diffrn_measurement_method     '\w 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 0.0638
_diffrn_reflns_av_sigmaI/netI  0.0535
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_k_max     34
_diffrn_reflns_limit_k_min     -34
_diffrn_reflns_limit_l_max     7
_diffrn_reflns_limit_l_min     -6
_diffrn_reflns_number          10757
_diffrn_reflns_theta_full      25.00
_diffrn_reflns_theta_max       25.00
_diffrn_reflns_theta_min       6.03
_diffrn_standards_decay_%      ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       ?
_exptl_absorpt_coefficient_mu  0.078
_exptl_absorpt_correction_T_max 0.9846
_exptl_absorpt_correction_T_min 0.9577
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.210
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     block
_exptl_crystal_F_000           904
_exptl_crystal_size_max        0.56
_exptl_crystal_size_mid        0.41
_exptl_crystal_size_min        0.20
_refine_diff_density_max       0.232
_refine_diff_density_min       -0.197
_refine_ls_abs_structure_details
;
 The absolute configuration was assigned to agree with that from
 Leibovitch M. et all, 1997; 1998
;
_refine_ls_extinction_coef     0.052(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method   SHELXL
_refine_ls_goodness_of_fit_ref 1.055
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   406
_refine_ls_number_reflns       3999
_refine_ls_number_restraints   342
_refine_ls_restrained_S_all    1.077
_refine_ls_R_factor_all        0.0978
_refine_ls_R_factor_gt         0.0779
_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/[\s^2^(Fo^2^)+(0.0788P)^2^+1.5447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1807
_refine_ls_wR_factor_ref       0.1980
_reflns_number_gt              3163
_reflns_number_total           3999
_reflns_threshold_expression   >2sigma(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1R 0.404(5) 0.2322(16) 0.412(5) 0.074(16) Uiso d PDU 0.055(5) A 1 O
C1R 0.387(4) 0.3193(16) 0.507(7) 0.06(2) Uiso d PD 0.055(5) A 1 C
H1R 0.3445 0.3098 0.3856 0.070 Uiso calc PR 0.055(5) A 1 H
C2R 0.506(4) 0.318(2) 0.452(7) 0.088(19) Uiso d PDU 0.055(5) A 1 C
H2AR 0.5197 0.3384 0.3357 0.105 Uiso calc PR 0.055(5) A 1 H
H2BR 0.5261 0.2867 0.4123 0.105 Uiso calc PR 0.055(5) A 1 H
C3R 0.572(4) 0.333(2) 0.640(9) 0.09(2) Uiso d PDU 0.055(5) A 1 C
H3R 0.6485 0.3328 0.6066 0.103 Uiso calc PR 0.055(5) A 1 H
C4R 0.547(4) 0.3002(19) 0.820(8) 0.047(16) Uiso d PDU 0.055(5) A 1 C
H4AR 0.5679 0.2689 0.7802 0.056 Uiso calc PR 0.055(5) A 1 H
H4BR 0.5902 0.3090 0.9393 0.056 Uiso calc PR 0.055(5) A 1 H
C5R 0.431(5) 0.3003(17) 0.880(6) 0.09(2) Uiso d PDU 0.055(5) A 1 C
H5R 0.4178 0.2793 0.9974 0.104 Uiso calc PR 0.055(5) A 1 H
C6R 0.395(6) 0.3504(19) 0.936(8) 0.12(2) Uiso d PDU 0.055(5) A 1 C
H6AR 0.3189 0.3509 0.9655 0.140 Uiso calc PR 0.055(5) A 1 H
H6BR 0.4335 0.3608 1.0587 0.140 Uiso calc PR 0.055(5) A 1 H
C7R 0.419(5) 0.3824(16) 0.757(10) 0.11(2) Uiso d PDU 0.055(5) A 1 C
H7R 0.3979 0.4139 0.7962 0.132 Uiso calc PR 0.055(5) A 1 H
C8R 0.536(5) 0.3828(17) 0.702(11) 0.10(3) Uiso d PD 0.055(5) A 1 C
H8AR 0.5781 0.3934 0.8199 0.120 Uiso calc PR 0.055(5) A 1 H
H8BR 0.5483 0.4040 0.5872 0.120 Uiso calc PR 0.055(5) A 1 H
C9R 0.354(5) 0.3676(17) 0.572(10) 0.11(2) Uiso d PDU 0.055(5) A 1 C
H9AR 0.3660 0.3890 0.4582 0.134 Uiso calc PR 0.055(5) A 1 H
H9BR 0.2784 0.3680 0.6071 0.134 Uiso calc PR 0.055(5) A 1 H
C10R 0.368(3) 0.2844(13) 0.687(7) 0.06(3) Uiso d PD 0.055(5) A 1 C
C11R 0.414(4) 0.2388(14) 0.602(6) 0.052(11) Uiso d PDU 0.055(5) A 1 C
C12R 0.468(3) 0.2015(12) 0.725(5) 0.048(11) Uiso d PDU 0.055(5) A 1 C
C13R 0.549(4) 0.1767(16) 0.628(5) 0.05(3) Uiso d PD 0.055(5) A 1 C
H13R 0.5669 0.1837 0.4908 0.058 Uiso calc PR 0.055(5) A 1 H
C14R 0.603(4) 0.1421(17) 0.729(5) 0.035(11) Uiso d PDU 0.055(5) A 1 C
H14R 0.6576 0.1263 0.6616 0.042 Uiso calc PR 0.055(5) A 1 H
C15R 0.577(3) 0.1303(14) 0.931(5) 0.034(11) Uiso d PDU 0.055(5) A 1 C
C16R 0.497(4) 0.1554(18) 1.030(5) 0.055(19) Uiso d PDU 0.055(5) A 1 C
H16R 0.4790 0.1483 1.1663 0.066 Uiso calc PR 0.055(5) A 1 H
C17R 0.443(4) 0.1909(18) 0.929(6) 0.042(16) Uiso d PDU 0.055(5) A 1 C
H17R 0.3897 0.2076 0.9978 0.050 Uiso calc PR 0.055(5) A 1 H
C18R 0.636(4) 0.0926(17) 1.040(6) 0.038(6) Uiso d PDU 0.055(5) A 1 C
C19R 0.251(3) 0.274(3) 0.731(12) 0.13(2) Uiso d PDU 0.055(5) A 1 C
H19A 0.2158 0.3011 0.7831 0.197 Uiso calc PR 0.055(5) A 1 H
H19B 0.2457 0.2494 0.8316 0.197 Uiso calc PR 0.055(5) A 1 H
H19C 0.2160 0.2642 0.6042 0.197 Uiso calc PR 0.055(5) A 1 H
O2R 0.642(8) 0.094(3) 1.234(6) 0.12(3) Uiso d PDU 0.055(5) A 1 O
O3R 0.695(4) 0.0663(17) 0.929(7) 0.050(18) Uiso d PD 0.055(5) A 1 O
O1P 0.3477(3) 0.20680(12) 0.5492(7) 0.0934(14) Uani d PDU 0.945(5) A 2 O
HO1P 0.3751 0.1884 0.4677 0.140 Uiso calc PR 0.945(5) A 2 H
C1P 0.3822(4) 0.29536(16) 0.5318(8) 0.0664(13) Uani d PD 0.945(5) A 2 C
H1P 0.3217 0.2822 0.4542 0.080 Uiso calc PR 0.945(5) A 2 H
C2P 0.4820(4) 0.26499(13) 0.5021(6) 0.0601(12) Uani d PDU 0.945(5) A 2 C
H2P 0.4901 0.2520 0.3621 0.072 Uiso calc PR 0.945(5) A 2 H
C3P 0.5803(4) 0.28931(17) 0.5842(8) 0.0752(15) Uani d PDU 0.945(5) A 2 C
H3P 0.6448 0.2741 0.5293 0.090 Uiso calc PR 0.945(5) A 2 H
C4P 0.5819(4) 0.28695(19) 0.8176(9) 0.0760(17) Uani d PDU 0.945(5) A 2 C
H4AP 0.6368 0.3073 0.8740 0.091 Uiso calc PR 0.945(5) A 2 H
H4BP 0.5956 0.2555 0.8646 0.091 Uiso calc PR 0.945(5) A 2 H
C5P 0.4694(5) 0.30304(15) 0.8837(7) 0.0688(15) Uani d PDU 0.945(5) A 2 C
H5P 0.4594 0.2974 1.0327 0.083 Uiso calc PR 0.945(5) A 2 H
C6P 0.4654(6) 0.35611(15) 0.8396(9) 0.0858(18) Uani d PDU 0.945(5) A 2 C
H6AP 0.3963 0.3684 0.8823 0.103 Uiso calc PR 0.945(5) A 2 H
H6BP 0.5210 0.3717 0.9191 0.103 Uiso calc PR 0.945(5) A 2 H
C7P 0.4825(5) 0.36518(17) 0.6077(9) 0.0827(17) Uani d PDU 0.945(5) A 2 C
H7P 0.4890 0.3986 0.5832 0.099 Uiso calc PR 0.945(5) A 2 H
C8P 0.5817(5) 0.34027(19) 0.5228(12) 0.097(2) Uani d PD 0.945(5) A 2 C
H8AP 0.5832 0.3429 0.3725 0.117 Uiso calc PR 0.945(5) A 2 H
H8BP 0.6462 0.3549 0.5772 0.117 Uiso calc PR 0.945(5) A 2 H
C9P 0.3879(5) 0.34692(16) 0.4946(9) 0.0808(17) Uani d PDU 0.945(5) A 2 C
H9AP 0.3949 0.3532 0.3471 0.097 Uiso calc PR 0.945(5) A 2 H
H9BP 0.3228 0.3618 0.5445 0.097 Uiso calc PR 0.945(5) A 2 H
C10P 0.3823(4) 0.27606(16) 0.7579(9) 0.0582(11) Uani d PD 0.945(5) A 2 C
C11P 0.4325(3) 0.23192(14) 0.6604(7) 0.0557(11) Uani d PDU 0.945(5) A 2 C
C12P 0.4931(3) 0.19452(12) 0.7758(6) 0.0482(10) Uani d PDU 0.945(5) A 2 C
C13P 0.5720(4) 0.16961(15) 0.6749(7) 0.0554(12) Uani d PD 0.945(5) A 2 C
H13P 0.5920 0.1781 0.5409 0.067 Uiso calc PR 0.945(5) A 2 H
C14P 0.6222(4) 0.13218(14) 0.7689(6) 0.0513(10) Uani d PDU 0.945(5) A 2 C
H14P 0.6733 0.1152 0.6957 0.062 Uiso calc PR 0.945(5) A 2 H
C15P 0.5970(3) 0.11992(12) 0.9707(6) 0.0404(9) Uani d PDU 0.945(5) A 2 C
C16P 0.5204(4) 0.14562(15) 1.0753(7) 0.0548(11) Uani d PDU 0.945(5) A 2 C
H16P 0.5038 0.1384 1.2125 0.066 Uiso calc PR 0.945(5) A 2 H
C17P 0.4683(4) 0.18202(15) 0.9777(7) 0.0551(11) Uani d PDU 0.945(5) A 2 C
H17P 0.4156 0.1984 1.0493 0.066 Uiso calc PR 0.945(5) A 2 H
C18P 0.6534(4) 0.08010(12) 1.0729(5) 0.0432(9) Uani d PDU 0.945(5) A 2 C
C19P 0.2768(4) 0.2744(2) 0.8677(11) 0.095(2) Uani d PDU 0.945(5) A 2 C
H19D 0.2862 0.2604 1.0019 0.142 Uiso calc PR 0.945(5) A 2 H
H19E 0.2267 0.2564 0.7877 0.142 Uiso calc PR 0.945(5) A 2 H
H19F 0.2496 0.3053 0.8844 0.142 Uiso calc PR 0.945(5) A 2 H
O2P 0.6558(4) 0.07934(12) 1.2663(4) 0.0684(11) Uani d PDU 0.945(5) A 2 O
O3P 0.6944(3) 0.04917(13) 0.9592(5) 0.0593(9) Uani d PD 0.945(5) A 2 O
N1R 0.636(6) 0.016(4) 0.524(16) 0.06(2) Uiso d PDU 0.055(5) A 3 N
H1NR 0.6864 -0.0020 0.4646 0.091 Uiso calc PR 0.055(5) A 3 H
H2NR 0.6626 0.0280 0.6403 0.091 Uiso calc PR 0.055(5) A 3 H
H3NR 0.6170 0.0382 0.4373 0.091 Uiso calc PR 0.055(5) A 3 H
C20R 0.541(7) -0.013(3) 0.575(14) 0.05(2) Uiso d PDU 0.055(5) A 3 C
H20R 0.5640 -0.0361 0.6787 0.063 Uiso calc PR 0.055(5) A 3 H
C21R 0.508(9) -0.040(4) 0.381(18) 0.06(2) Uiso d PDU 0.055(5) A 3 C
H21A 0.5678 -0.0569 0.3281 0.093 Uiso calc PR 0.055(5) A 3 H
H21B 0.4829 -0.0183 0.2775 0.093 Uiso calc PR 0.055(5) A 3 H
H21C 0.4505 -0.0608 0.4156 0.093 Uiso calc PR 0.055(5) A 3 H
C22R 0.453(6) 0.015(3) 0.670(11) 0.053(11) Uiso d PDU 0.055(5) A 3 C
C23R 0.424(8) 0.058(3) 0.595(12) 0.07(2) Uiso d PDU 0.055(5) A 3 C
H23R 0.4605 0.0706 0.4826 0.087 Uiso calc PR 0.055(5) A 3 H
C24R 0.340(9) 0.083(3) 0.689(14) 0.111(13) Uiso d PDU 0.055(5) A 3 C
H24R 0.3193 0.1116 0.6360 0.133 Uiso calc PR 0.055(5) A 3 H
C25R 0.289(8) 0.065(4) 0.852(15) 0.09(2) Uiso d PDU 0.055(5) A 3 C
H25R 0.2358 0.0825 0.9171 0.108 Uiso calc PR 0.055(5) A 3 H
C26R 0.314(10) 0.022(4) 0.929(19) 0.12(2) Uiso d PDU 0.055(5) A 3 C
H26R 0.2766 0.0100 1.0405 0.139 Uiso calc PR 0.055(5) A 3 H
C27R 0.396(9) -0.002(3) 0.838(18) 0.08(2) Uiso d PDU 0.055(5) A 3 C
H27R 0.4134 -0.0313 0.8909 0.100 Uiso calc PR 0.055(5) A 3 H
N1P 0.6519(4) 0.01286(17) 0.5683(7) 0.0473(11) Uani d PDU 0.945(5) A 4 N
H1NP 0.7062 -0.0058 0.5343 0.071 Uiso calc PR 0.945(5) A 4 H
H2NP 0.6615 0.0235 0.6969 0.071 Uiso calc PR 0.945(5) A 4 H
H3NP 0.6494 0.0366 0.4800 0.071 Uiso calc PR 0.945(5) A 4 H
C20P 0.5487(5) -0.0135(2) 0.5576(11) 0.0582(17) Uani d PDU 0.945(5) A 4 C
H20P 0.5538 -0.0396 0.6549 0.070 Uiso calc PR 0.945(5) A 4 H
C21P 0.5369(6) -0.0333(2) 0.3420(11) 0.080(2) Uani d PDU 0.945(5) A 4 C
H21D 0.5979 -0.0525 0.3109 0.120 Uiso calc PR 0.945(5) A 4 H
H21E 0.5329 -0.0084 0.2431 0.120 Uiso calc PR 0.945(5) A 4 H
H21F 0.4723 -0.0515 0.3347 0.120 Uiso calc PR 0.945(5) A 4 H
C22P 0.4568(4) 0.01645(18) 0.6256(8) 0.0622(14) Uani d PDU 0.945(5) A 4 C
C23P 0.4231(5) 0.0534(2) 0.5061(12) 0.097(2) Uani d PDU 0.945(5) A 4 C
H23P 0.4581 0.0598 0.3815 0.117 Uiso calc PR 0.945(5) A 4 H
C24P 0.3388(6) 0.0812(2) 0.5674(15) 0.125(3) Uani d PDU 0.945(5) A 4 C
H24P 0.3165 0.1059 0.4847 0.150 Uiso calc PR 0.945(5) A 4 H
C25P 0.2877(6) 0.0719(3) 0.7527(15) 0.126(3) Uani d PDU 0.945(5) A 4 C
H25P 0.2318 0.0910 0.7966 0.151 Uiso calc PR 0.945(5) A 4 H
C26P 0.3179(7) 0.0353(3) 0.8720(13) 0.125(3) Uani d PDU 0.945(5) A 4 C
H26P 0.2817 0.0288 0.9952 0.150 Uiso calc PR 0.945(5) A 4 H
C27P 0.4036(6) 0.0076(3) 0.8085(11) 0.089(2) Uani d PDU 0.945(5) A 4 C
H27P 0.4251 -0.0172 0.8910 0.107 Uiso calc PR 0.945(5) A 4 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1P 0.093(3) 0.061(2) 0.126(3) -0.0014(19) -0.052(3) 0.000(2)
C1P 0.072(3) 0.049(3) 0.079(3) 0.010(2) -0.015(3) 0.011(2)
C2P 0.084(3) 0.046(2) 0.050(2) 0.015(2) 0.002(2) 0.0090(18)
C3P 0.067(3) 0.059(3) 0.099(4) 0.007(2) 0.019(3) 0.021(3)
C4P 0.059(3) 0.051(3) 0.118(5) -0.005(3) -0.035(3) 0.012(3)
C5P 0.100(5) 0.048(2) 0.059(3) 0.009(3) -0.004(3) 0.004(2)
C6P 0.125(5) 0.047(3) 0.086(3) 0.007(3) -0.007(4) -0.002(3)
C7P 0.108(5) 0.042(3) 0.098(4) 0.003(3) -0.002(4) 0.018(3)
C8P 0.088(4) 0.070(3) 0.135(6) -0.011(3) 0.007(4) 0.042(4)
C9P 0.110(4) 0.051(3) 0.081(3) 0.025(3) -0.006(3) 0.012(3)
C10P 0.053(3) 0.054(2) 0.068(3) 0.010(2) 0.004(2) 0.010(3)
C11P 0.052(2) 0.045(2) 0.070(3) 0.003(2) -0.015(2) 0.008(2)
C12P 0.047(2) 0.045(2) 0.053(2) 0.0067(17) -0.0028(19) 0.0109(18)
C13P 0.072(3) 0.045(2) 0.049(2) 0.016(2) 0.002(2) 0.017(2)
C14P 0.063(3) 0.042(2) 0.049(2) 0.0189(19) 0.005(2) 0.0068(18)
C15P 0.048(2) 0.0327(18) 0.0406(18) 0.0090(17) -0.0001(17) 0.0022(16)
C16P 0.071(3) 0.042(2) 0.051(2) 0.009(2) 0.015(2) 0.0079(19)
C17P 0.052(2) 0.041(2) 0.073(3) 0.016(2) 0.010(2) 0.004(2)
C18P 0.054(2) 0.0300(18) 0.046(2) 0.0038(17) -0.0017(18) 0.0056(16)
C19P 0.065(3) 0.095(4) 0.125(5) 0.023(3) 0.029(3) 0.023(4)
O2P 0.113(3) 0.0472(18) 0.0454(16) 0.0169(19) -0.0007(17) 0.0096(14)
O3P 0.078(2) 0.0448(19) 0.0548(17) 0.0271(18) -0.0058(15) -0.0001(16)
N1P 0.056(2) 0.0423(19) 0.044(2) 0.0128(17) -0.0044(17) 0.0031(18)
C20P 0.062(3) 0.046(2) 0.067(3) 0.007(2) -0.001(2) 0.003(2)
C21P 0.092(5) 0.066(4) 0.084(4) -0.005(3) -0.015(4) -0.012(3)
C22P 0.056(3) 0.049(2) 0.081(4) -0.002(2) 0.001(3) 0.004(2)
C23P 0.073(4) 0.064(3) 0.155(7) 0.018(3) 0.026(5) 0.037(4)
C24P 0.077(4) 0.071(4) 0.228(9) 0.021(3) 0.041(6) 0.034(5)
C25P 0.067(4) 0.095(5) 0.216(11) 0.020(4) 0.012(6) -0.027(7)
C26P 0.083(5) 0.170(9) 0.123(6) 0.033(5) 0.018(4) -0.019(6)
C27P 0.078(4) 0.107(5) 0.083(4) 0.016(4) 0.008(3) 0.006(4)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9R C1R C2R . . 110(2) ?
C9R C1R C10R . . 110(2) ?
C2R C1R C10R . . 108(2) ?
C1R C2R C3R . . 109(2) ?
C2R C3R C4R . . 108(2) ?
C2R C3R C8R . . 109(2) ?
C4R C3R C8R . . 109(2) ?
C5R C4R C3R . . 113(2) ?
C4R C5R C10R . . 106(2) ?
C4R C5R C6R . . 110(2) ?
C10R C5R C6R . . 109(2) ?
C7R C6R C5R . . 110(2) ?
C8R C7R C6R . . 112(3) ?
C8R C7R C9R . . 110(3) ?
C6R C7R C9R . . 109(3) ?
C7R C8R C3R . . 109(2) ?
C7R C9R C1R . . 110(2) ?
C19R C10R C5R . . 113.6(15) ?
C19R C10R C11R . . 104.8(16) ?
C5R C10R C11R . . 111(2) ?
C19R C10R C1R . . 114(2) ?
C5R C10R C1R . . 109.5(19) ?
C11R C10R C1R . . 103(2) ?
O1R C11R C12R . . 117.3(13) ?
O1R C11R C10R . . 116.3(13) ?
C12R C11R C10R . . 126.4(17) ?
C13R C12R C17R . . 118.7(9) ?
C13R C12R C11R . . 117.2(12) ?
C17R C12R C11R . . 124.1(12) ?
C14R C13R C12R . . 121.0(11) ?
C13R C14R C15R . . 121.0(11) ?
C16R C15R C14R . . 118.0(8) ?
C16R C15R C18R . . 121.6(12) ?
C14R C15R C18R . . 120.3(12) ?
C15R C16R C17R . . 121.3(11) ?
C12R C17R C16R . . 119.8(11) ?
O2R C18R O3R . . 122.9(13) ?
O2R C18R C15R . . 118.5(12) ?
O3R C18R C15R . . 117.2(11) ?
C9P C1P C2P . . 120.4(4) ?
C9P C1P C10P . . 120.0(4) ?
C2P C1P C10P . . 85.0(3) ?
C3P C2P C11P . . 112.6(4) ?
C3P C2P C1P . . 110.4(4) ?
C11P C2P C1P . . 87.0(3) ?
C4P C3P C2P . . 109.9(4) ?
C4P C3P C8P . . 107.6(5) ?
C2P C3P C8P . . 111.6(4) ?
C3P C4P C5P . . 104.6(4) ?
C4P C5P C6P . . 106.0(5) ?
C4P C5P C10P . . 109.8(4) ?
C6P C5P C10P . . 111.9(4) ?
C7P C6P C5P . . 110.0(4) ?
C9P C7P C8P . . 107.4(5) ?
C9P C7P C6P . . 108.0(5) ?
C8P C7P C6P . . 112.3(5) ?
C3P C8P C7P . . 110.6(4) ?
C7P C9P C1P . . 108.1(4) ?
C19P C10P C11P . . 121.3(4) ?
C19P C10P C1P . . 117.0(5) ?
C11P C10P C1P . . 85.1(3) ?
C19P C10P C5P . . 112.4(5) ?
C11P C10P C5P . . 109.8(4) ?
C1P C10P C5P . . 107.9(4) ?
O1P C11P C12P . . 104.3(3) ?
O1P C11P C2P . . 105.8(4) ?
C12P C11P C2P . . 125.0(3) ?
O1P C11P C10P . . 108.2(4) ?
C12P C11P C10P . . 126.0(4) ?
C2P C11P C10P . . 85.4(3) ?
C13P C12P C17P . . 117.7(3) ?
C13P C12P C11P . . 119.7(3) ?
C17P C12P C11P . . 122.5(3) ?
C12P C13P C14P . . 121.4(4) ?
C15P C14P C13P . . 120.5(3) ?
C16P C15P C14P . . 118.5(3) ?
C16P C15P C18P . . 121.3(3) ?
C14P C15P C18P . . 120.2(3) ?
C15P C16P C17P . . 120.5(3) ?
C12P C17P C16P . . 121.3(3) ?
O2P C18P O3P . . 123.9(4) ?
O2P C18P C15P . . 117.6(3) ?
O3P C18P C15P . . 118.4(3) ?
N1R C20R C22R . . 112(3) ?
N1R C20R C21R . . 109(3) ?
C22R C20R C21R . . 114(3) ?
C23R C22R C27R . . 117.5(7) ?
C23R C22R C20R . . 122.5(9) ?
C27R C22R C20R . . 120.0(9) ?
C22R C23R C24R . . 120.3(8) ?
C25R C24R C23R . . 119.7(8) ?
C24R C25R C26R . . 121.6(8) ?
C27R C26R C25R . . 119.0(8) ?
C26R C27R C22R . . 121.8(8) ?
N1P C20P C22P . . 110.3(4) ?
N1P C20P C21P . . 108.6(5) ?
C22P C20P C21P . . 114.4(5) ?
C27P C22P C23P . . 118.3(4) ?
C27P C22P C20P . . 120.7(4) ?
C23P C22P C20P . . 121.0(4) ?
C24P C23P C22P . . 121.4(5) ?
C23P C24P C25P . . 119.1(5) ?
C26P C25P C24P . . 120.9(5) ?
C25P C26P C27P . . 119.4(5) ?
C22P C27P C26P . . 120.9(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1R C11R . 1.239(16) ?
C1R C9R . 1.51(2) ?
C1R C2R . 1.52(2) ?
C1R C10R . 1.553(19) ?
C2R C3R . 1.52(2) ?
C3R C4R . 1.531(11) ?
C3R C8R . 1.55(2) ?
C4R C5R . 1.501(11) ?
C5R C10R . 1.536(19) ?
C5R C6R . 1.55(2) ?
C6R C7R . 1.50(2) ?
C7R C8R . 1.49(2) ?
C7R C9R . 1.50(2) ?
C10R C19R . 1.515(18) ?
C10R C11R . 1.539(17) ?
C11R C12R . 1.492(12) ?
C12R C13R . 1.381(15) ?
C12R C17R . 1.382(15) ?
C13R C14R . 1.366(14) ?
C14R C15R . 1.382(15) ?
C15R C16R . 1.379(15) ?
C15R C18R . 1.487(12) ?
C16R C17R . 1.384(14) ?
C18R O2R . 1.255(10) ?
C18R O3R . 1.271(10) ?
O1P C11P . 1.465(5) ?
C1P C9P . 1.506(6) ?
C1P C2P . 1.529(6) ?
C1P C10P . 1.557(7) ?
C2P C3P . 1.504(7) ?
C2P C11P . 1.524(6) ?
C3P C4P . 1.503(6) ?
C3P C8P . 1.520(6) ?
C4P C5P . 1.533(6) ?
C5P C6P . 1.556(6) ?
C5P C10P . 1.560(6) ?
C6P C7P . 1.529(7) ?
C7P C9P . 1.479(8) ?
C7P C8P . 1.528(8) ?
C10P C19P . 1.490(6) ?
C10P C11P . 1.549(6) ?
C11P C12P . 1.509(5) ?
C12P C13P . 1.378(5) ?
C12P C17P . 1.383(5) ?
C13P C14P . 1.385(5) ?
C14P C15P . 1.381(5) ?
C15P C16P . 1.381(5) ?
C15P C18P . 1.497(5) ?
C16P C17P . 1.383(5) ?
C18P O2P . 1.245(4) ?
C18P O3P . 1.260(4) ?
N1R C20R . 1.48(2) ?
C20R C22R . 1.499(11) ?
C20R C21R . 1.52(2) ?
C22R C23R . 1.375(9) ?
C22R C27R . 1.385(9) ?
C23R C24R . 1.403(9) ?
C24R C25R . 1.326(9) ?
C25R C26R . 1.365(9) ?
C26R C27R . 1.363(9) ?
N1P C20P . 1.493(6) ?
C20P C22P . 1.497(5) ?
C20P C21P . 1.506(7) ?
C22P C27P . 1.374(6) ?
C22P C23P . 1.379(6) ?
C23P C24P . 1.376(6) ?
C24P C25P . 1.377(7) ?
C25P C26P . 1.357(7) ?
C26P C27P . 1.392(6) ?