data_2100361
_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                 12.4407(12)
_cell_length_b                 28.779(2)
_cell_length_c                 6.4272(6)
_cell_measurement_reflns_used  1885
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    20
_cell_measurement_theta_min    6
_cell_volume                   2301.1(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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 0.0629
_diffrn_reflns_av_sigmaI/netI  0.0521
_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          10741
_diffrn_reflns_theta_full      25.00
_diffrn_reflns_theta_max       25.00
_diffrn_reflns_theta_min       6.02
_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  1.211
_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       0.204
_refine_diff_density_min       -0.194
_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     0.049(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 1.057
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   406
_refine_ls_number_reflns       3994
_refine_ls_number_restraints   348
_refine_ls_restrained_S_all    1.077
_refine_ls_R_factor_all        0.0934
_refine_ls_R_factor_gt         0.0770
_refine_ls_shift/su_max        0.001
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+1.3604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1831
_refine_ls_wR_factor_ref       0.1979
_reflns_number_gt              3194
_reflns_number_total           3994
_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 0.393(5) 0.2355(16) 0.410(6) 0.055(16) Uiso d PDU 0.042(4) A 1 O
C1R 0.397(4) 0.3260(16) 0.494(7) 0.033(19) Uiso d PD 0.042(4) A 1 C
H1R 0.3545 0.3160 0.3736 0.040 Uiso calc PR 0.042(4) A 1 H
C2R 0.515(5) 0.324(2) 0.439(9) 0.08(2) Uiso d PDU 0.042(4) A 1 C
H2AR 0.5288 0.3441 0.3193 0.100 Uiso calc PR 0.042(4) A 1 H
H2BR 0.5357 0.2929 0.4037 0.100 Uiso calc PR 0.042(4) A 1 H
C3R 0.583(4) 0.341(3) 0.623(11) 0.08(2) Uiso d PDU 0.042(4) A 1 C
H3R 0.6598 0.3409 0.5870 0.096 Uiso calc PR 0.042(4) A 1 H
C4R 0.561(5) 0.308(2) 0.804(11) 0.09(2) Uiso d PDU 0.042(4) A 1 C
H4AR 0.5809 0.2768 0.7634 0.104 Uiso calc PR 0.042(4) A 1 H
H4BR 0.6041 0.3170 0.9223 0.104 Uiso calc PR 0.042(4) A 1 H
C5R 0.444(5) 0.3085(18) 0.865(7) 0.07(2) Uiso d PDU 0.042(4) A 1 C
H5R 0.4327 0.2881 0.9850 0.078 Uiso calc PR 0.042(4) A 1 H
C6R 0.408(7) 0.359(2) 0.917(9) 0.12(2) Uiso d PDU 0.042(4) A 1 C
H6AR 0.3321 0.3590 0.9490 0.139 Uiso calc PR 0.042(4) A 1 H
H6BR 0.4469 0.3697 1.0391 0.139 Uiso calc PR 0.042(4) A 1 H
C7R 0.430(6) 0.3903(17) 0.737(11) 0.10(2) Uiso d PDU 0.042(4) A 1 C
H7R 0.4086 0.4218 0.7751 0.118 Uiso calc PR 0.042(4) A 1 H
C8R 0.547(6) 0.391(2) 0.681(13) 0.11(5) Uiso d PD 0.042(4) A 1 C
H8AR 0.5887 0.4021 0.7986 0.127 Uiso calc PR 0.042(4) A 1 H
H8BR 0.5588 0.4118 0.5649 0.127 Uiso calc PR 0.042(4) A 1 H
C9R 0.365(6) 0.3752(17) 0.552(11) 0.10(2) Uiso d PDU 0.042(4) A 1 C
H9AR 0.3785 0.3959 0.4357 0.123 Uiso calc PR 0.042(4) A 1 H
H9BR 0.2893 0.3764 0.5855 0.123 Uiso calc PR 0.042(4) A 1 H
C10R 0.378(4) 0.2916(12) 0.678(7) 0.04(2) Uiso d PD 0.042(4) A 1 C
C11R 0.416(5) 0.2446(13) 0.593(6) 0.047(11) Uiso d PDU 0.042(4) A 1 C
C12R 0.468(3) 0.2069(12) 0.717(5) 0.045(18) Uiso d PDU 0.042(4) A 1 C
C13R 0.546(4) 0.1807(16) 0.617(5) 0.047(11) Uiso d PDU 0.042(4) A 1 C
H13R 0.5631 0.1872 0.4793 0.056 Uiso calc PR 0.042(4) A 1 H
C14R 0.598(4) 0.1455(18) 0.719(6) 0.044(11) Uiso d PDU 0.042(4) A 1 C
H14R 0.6507 0.1288 0.6496 0.053 Uiso calc PR 0.042(4) A 1 H
C15R 0.572(3) 0.1342(14) 0.921(5) 0.037(11) Uiso d PDU 0.042(4) A 1 C
C16R 0.497(4) 0.1610(18) 1.023(5) 0.047(19) Uiso d PDU 0.042(4) A 1 C
H16R 0.4810 0.1550 1.1618 0.057 Uiso calc PR 0.042(4) A 1 H
C17R 0.443(4) 0.1967(18) 0.921(6) 0.045(18) Uiso d PDU 0.042(4) A 1 C
H17R 0.3913 0.2139 0.9905 0.054 Uiso calc PR 0.042(4) A 1 H
C18R 0.631(4) 0.0964(16) 1.031(6) 0.037(6) Uiso d PDU 0.042(4) A 1 C
C19R 0.259(4) 0.284(3) 0.726(14) 0.12(2) Uiso d PDU 0.042(4) A 1 C
H19A 0.2283 0.3120 0.7785 0.175 Uiso calc PR 0.042(4) A 1 H
H19B 0.2523 0.2598 0.8294 0.175 Uiso calc PR 0.042(4) A 1 H
H19C 0.2223 0.2745 0.6019 0.175 Uiso calc PR 0.042(4) A 1 H
O2R 0.653(7) 0.104(3) 1.219(7) 0.10(2) Uiso d PDU 0.042(4) A 1 O
O3R 0.687(4) 0.0693(18) 0.917(7) 0.037(15) Uiso d PD 0.042(4) A 1 O
O1P 0.3469(3) 0.20664(12) 0.5505(7) 0.0905(13) Uani d PDU 0.958(4) A 2 O
HO1P 0.3740 0.1882 0.4688 0.136 Uiso calc PR 0.958(4) A 2 H
C1P 0.3817(4) 0.29537(15) 0.5305(8) 0.0654(12) Uani d PD 0.958(4) A 2 C
H1P 0.3213 0.2821 0.4528 0.078 Uiso calc PR 0.958(4) A 2 H
C2P 0.4811(4) 0.26497(13) 0.5010(6) 0.0616(12) Uani d PDU 0.958(4) A 2 C
H2P 0.4891 0.2519 0.3610 0.074 Uiso calc PR 0.958(4) A 2 H
C3P 0.5794(4) 0.28931(16) 0.5821(8) 0.0746(14) Uani d PDU 0.958(4) A 2 C
H3P 0.6437 0.2739 0.5276 0.090 Uiso calc PR 0.958(4) A 2 H
C4P 0.5806(4) 0.28696(16) 0.8160(8) 0.0747(15) Uani d PDU 0.958(4) A 2 C
H4AP 0.6357 0.3072 0.8725 0.090 Uiso calc PR 0.958(4) A 2 H
H4BP 0.5942 0.2555 0.8628 0.090 Uiso calc PR 0.958(4) A 2 H
C5P 0.4690(4) 0.30303(15) 0.8839(8) 0.0709(15) Uani d PDU 0.958(4) A 2 C
H5P 0.4594 0.2974 1.0331 0.085 Uiso calc PR 0.958(4) A 2 H
C6P 0.4655(6) 0.35611(15) 0.8396(8) 0.0864(17) Uani d PDU 0.958(4) A 2 C
H6AP 0.3966 0.3686 0.8826 0.104 Uiso calc PR 0.958(4) A 2 H
H6BP 0.5213 0.3716 0.9188 0.104 Uiso calc PR 0.958(4) A 2 H
C7P 0.4824(5) 0.36506(15) 0.6072(8) 0.0813(16) Uani d PDU 0.958(4) A 2 C
H7P 0.4891 0.3986 0.5830 0.098 Uiso calc PR 0.958(4) A 2 H
C8P 0.5812(5) 0.34016(19) 0.5190(12) 0.0946(19) Uani d PD 0.958(4) A 2 C
H8AP 0.5814 0.3426 0.3685 0.114 Uiso calc PR 0.958(4) A 2 H
H8BP 0.6461 0.3548 0.5713 0.114 Uiso calc PR 0.958(4) A 2 H
C9P 0.3864(5) 0.34709(17) 0.4939(9) 0.0809(16) Uani d PDU 0.958(4) A 2 C
H9AP 0.3926 0.3536 0.3464 0.097 Uiso calc PR 0.958(4) A 2 H
H9BP 0.3216 0.3618 0.5457 0.097 Uiso calc PR 0.958(4) A 2 H
C10P 0.3809(3) 0.27626(15) 0.7580(7) 0.0572(11) Uani d PD 0.958(4) A 2 C
C11P 0.4317(3) 0.23195(13) 0.6595(7) 0.0540(10) Uani d PDU 0.958(4) A 2 C
C12P 0.4921(3) 0.19454(11) 0.7755(5) 0.0475(9) Uani d PDU 0.958(4) A 2 C
C13P 0.5707(3) 0.16974(13) 0.6741(6) 0.0540(10) Uani d PDU 0.958(4) A 2 C
H13P 0.5901 0.1782 0.5396 0.065 Uiso calc PR 0.958(4) A 2 H
C14P 0.6217(3) 0.13243(13) 0.7674(5) 0.0504(9) Uani d PDU 0.958(4) A 2 C
H14P 0.6731 0.1156 0.6940 0.061 Uiso calc PR 0.958(4) A 2 H
C15P 0.5964(3) 0.12001(11) 0.9696(5) 0.0389(8) Uani d PDU 0.958(4) A 2 C
C16P 0.5196(3) 0.14545(13) 1.0744(6) 0.0535(10) Uani d PDU 0.958(4) A 2 C
H16P 0.5028 0.1381 1.2115 0.064 Uiso calc PR 0.958(4) A 2 H
C17P 0.4673(3) 0.18192(13) 0.9769(6) 0.0535(10) Uani d PDU 0.958(4) A 2 C
H17P 0.4143 0.1982 1.0485 0.064 Uiso calc PR 0.958(4) A 2 H
C18P 0.6530(3) 0.08024(11) 1.0724(5) 0.0428(8) Uani d PDU 0.958(4) A 2 C
C19P 0.2767(4) 0.2744(2) 0.8689(10) 0.0938(18) Uani d PDU 0.958(4) A 2 C
H19D 0.2867 0.2604 1.0029 0.141 Uiso calc PR 0.958(4) A 2 H
H19E 0.2264 0.2563 0.7894 0.141 Uiso calc PR 0.958(4) A 2 H
H19F 0.2493 0.3054 0.8862 0.141 Uiso calc PR 0.958(4) A 2 H
O2P 0.6553(3) 0.07947(10) 1.2662(4) 0.0681(10) Uani d PDU 0.958(4) A 2 O
O3P 0.6944(3) 0.04920(11) 0.9587(4) 0.0593(8) Uani d PD 0.958(4) A 2 O
N1R 0.634(6) 0.008(4) 0.507(14) 0.05(2) Uiso d PDU 0.042(4) A 3 N
H1NR 0.6808 -0.0110 0.4474 0.074 Uiso calc PR 0.042(4) A 3 H
H2NR 0.6594 0.0175 0.6294 0.074 Uiso calc PR 0.042(4) A 3 H
H3NR 0.6234 0.0327 0.4252 0.074 Uiso calc PR 0.042(4) A 3 H
C20R 0.531(6) -0.016(3) 0.538(12) 0.06(2) Uiso d PDU 0.042(4) A 3 C
H20R 0.5461 -0.0427 0.6301 0.068 Uiso calc PR 0.042(4) A 3 H
C21R 0.492(7) -0.037(3) 0.333(14) 0.041(18) Uiso d PDU 0.042(4) A 3 C
H21A 0.5492 -0.0543 0.2706 0.062 Uiso calc PR 0.042(4) A 3 H
H21B 0.4721 -0.0118 0.2408 0.062 Uiso calc PR 0.042(4) A 3 H
H21C 0.4315 -0.0563 0.3572 0.062 Uiso calc PR 0.042(4) A 3 H
C22R 0.450(6) 0.013(3) 0.648(10) 0.058(12) Uiso d PDU 0.042(4) A 3 C
C23R 0.428(9) 0.058(3) 0.591(15) 0.07(2) Uiso d PDU 0.042(4) A 3 C
H23R 0.4656 0.0716 0.4806 0.084 Uiso calc PR 0.042(4) A 3 H
C24R 0.351(10) 0.084(3) 0.698(18) 0.111(13) Uiso d PDU 0.042(4) A 3 C
H24R 0.3365 0.1148 0.6586 0.134 Uiso calc PR 0.042(4) A 3 H
C25R 0.298(9) 0.065(4) 0.857(18) 0.10(2) Uiso d PDU 0.042(4) A 3 C
H25R 0.2469 0.0830 0.9265 0.119 Uiso calc PR 0.042(4) A 3 H
C26R 0.318(12) 0.021(4) 0.92(2) 0.12(2) Uiso d PDU 0.042(4) A 3 C
H26R 0.2807 0.0083 1.0314 0.147 Uiso calc PR 0.042(4) A 3 H
C27R 0.393(10) -0.005(4) 0.816(18) 0.06(2) Uiso d PDU 0.042(4) A 3 C
H27R 0.4061 -0.0350 0.8582 0.071 Uiso calc PR 0.042(4) A 3 H
N1P 0.6512(3) 0.01303(14) 0.5688(6) 0.0456(8) Uani d PDU 0.958(4) A 4 N
H1NP 0.7057 -0.0055 0.5349 0.068 Uiso calc PR 0.958(4) A 4 H
H2NP 0.6608 0.0237 0.6975 0.068 Uiso calc PR 0.958(4) A 4 H
H3NP 0.6485 0.0368 0.4804 0.068 Uiso calc PR 0.958(4) A 4 H
C20P 0.5492(4) -0.01342(17) 0.5585(8) 0.0563(12) Uani d PDU 0.958(4) A 4 C
H20P 0.5546 -0.0394 0.6566 0.068 Uiso calc PR 0.958(4) A 4 H
C21P 0.5378(5) -0.0336(2) 0.3433(10) 0.0803(16) Uani d PDU 0.958(4) A 4 C
H21D 0.5990 -0.0528 0.3130 0.120 Uiso calc PR 0.958(4) A 4 H
H21E 0.5337 -0.0089 0.2434 0.120 Uiso calc PR 0.958(4) A 4 H
H21F 0.4736 -0.0520 0.3364 0.120 Uiso calc PR 0.958(4) A 4 H
C22P 0.4567(4) 0.01639(16) 0.6258(8) 0.0630(13) Uani d PDU 0.958(4) A 4 C
C23P 0.4233(5) 0.05350(19) 0.5067(11) 0.097(2) Uani d PDU 0.958(4) A 4 C
H23P 0.4589 0.0602 0.3830 0.117 Uiso calc PR 0.958(4) A 4 H
C24P 0.3380(5) 0.0810(2) 0.5675(14) 0.121(3) Uani d PDU 0.958(4) A 4 C
H24P 0.3150 0.1054 0.4838 0.146 Uiso calc PR 0.958(4) A 4 H
C25P 0.2874(5) 0.0718(2) 0.7531(14) 0.123(3) Uani d PDU 0.958(4) A 4 C
H25P 0.2316 0.0909 0.7978 0.148 Uiso calc PR 0.958(4) A 4 H
C26P 0.3182(6) 0.0350(3) 0.8719(12) 0.122(3) Uani d PDU 0.958(4) A 4 C
H26P 0.2820 0.0283 0.9949 0.146 Uiso calc PR 0.958(4) A 4 H
C27P 0.4040(6) 0.0074(2) 0.8092(11) 0.088(2) Uani d PDU 0.958(4) A 4 C
H27P 0.4259 -0.0174 0.8921 0.105 Uiso calc PR 0.958(4) 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 0.087(2) 0.061(2) 0.123(3) 0.0007(18) -0.046(2) 0.000(2)
C1P 0.071(3) 0.053(3) 0.072(3) 0.007(2) -0.014(2) 0.003(2)
C2P 0.084(3) 0.047(2) 0.054(2) 0.015(2) 0.003(2) 0.0076(18)
C3P 0.067(3) 0.062(3) 0.095(4) 0.009(2) 0.017(3) 0.020(3)
C4P 0.063(3) 0.047(2) 0.114(4) -0.010(2) -0.035(3) 0.014(3)
C5P 0.106(4) 0.047(2) 0.061(3) 0.011(3) -0.009(3) 0.005(2)
C6P 0.128(5) 0.048(3) 0.082(3) 0.009(3) -0.009(4) -0.003(2)
C7P 0.112(4) 0.036(2) 0.096(4) 0.003(3) 0.004(3) 0.015(2)
C8P 0.096(4) 0.067(3) 0.121(5) -0.009(3) 0.007(4) 0.030(3)
C9P 0.111(4) 0.048(3) 0.083(3) 0.026(3) -0.008(3) 0.010(2)
C10P 0.049(2) 0.054(2) 0.068(3) 0.0080(18) 0.007(2) 0.012(2)
C11P 0.052(2) 0.040(2) 0.070(3) 0.0047(18) -0.013(2) 0.009(2)
C12P 0.049(2) 0.0409(19) 0.052(2) 0.0083(17) -0.0032(18) 0.0071(18)
C13P 0.072(3) 0.042(2) 0.048(2) 0.015(2) -0.0008(19) 0.0125(17)
C14P 0.060(2) 0.044(2) 0.047(2) 0.0183(18) 0.0045(18) 0.0039(17)
C15P 0.0485(19) 0.0285(16) 0.0395(17) 0.0088(15) -0.0008(16) 0.0036(14)
C16P 0.070(3) 0.043(2) 0.048(2) 0.008(2) 0.014(2) 0.0085(18)
C17P 0.050(2) 0.0394(19) 0.071(3) 0.0155(18) 0.011(2) 0.003(2)
C18P 0.052(2) 0.0292(16) 0.0466(19) 0.0034(16) -0.0034(17) 0.0061(15)
C19P 0.065(3) 0.095(4) 0.122(5) 0.019(3) 0.028(3) 0.021(4)
O2P 0.113(3) 0.0474(16) 0.0443(15) 0.0141(18) -0.0029(16) 0.0109(13)
O3P 0.079(2) 0.0456(17) 0.0531(16) 0.0279(16) -0.0053(14) -0.0001(14)
N1P 0.0496(19) 0.0414(18) 0.046(2) 0.0121(15) -0.0056(16) 0.0012(16)
C20P 0.061(3) 0.043(2) 0.065(3) 0.005(2) -0.003(2) 0.0049(19)
C21P 0.087(4) 0.067(3) 0.087(4) -0.007(3) -0.016(3) -0.014(3)
C22P 0.052(2) 0.047(2) 0.090(3) -0.0021(19) 0.002(2) 0.003(2)
C23P 0.073(3) 0.060(3) 0.160(7) 0.015(3) 0.024(4) 0.042(4)
C24P 0.070(4) 0.072(3) 0.222(9) 0.024(3) 0.036(5) 0.032(5)
C25P 0.066(4) 0.091(5) 0.213(10) 0.017(3) 0.018(6) -0.032(6)
C26P 0.082(4) 0.166(9) 0.117(5) 0.025(5) 0.022(4) -0.020(5)
C27P 0.075(4) 0.105(5) 0.084(4) 0.015(4) 0.010(3) 0.004(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 . . 112(2) ?
C2R C1R C10R . . 108(2) ?
C1R C2R C3R . . 110(2) ?
C2R C3R C4R . . 107(2) ?
C2R C3R C8R . . 109(2) ?
C4R C3R C8R . . 110(2) ?
C5R C4R C3R . . 112(2) ?
C4R C5R C10R . . 108(2) ?
C4R C5R C6R . . 110(2) ?
C10R C5R C6R . . 108(2) ?
C7R C6R C5R . . 110(2) ?
C8R C7R C6R . . 112(3) ?
C8R C7R C9R . . 110(3) ?
C6R C7R C9R . . 110(3) ?
C7R C8R C3R . . 109(2) ?
C7R C9R C1R . . 109(2) ?
C19R C10R C11R . . 104.1(16) ?
C19R C10R C5R . . 114(3) ?
C11R C10R C5R . . 113(2) ?
C19R C10R C1R . . 113(3) ?
C11R C10R C1R . . 104(2) ?
C5R C10R C1R . . 108.0(19) ?
O1R C11R C12R . . 117.0(12) ?
O1R C11R C10R . . 116.7(11) ?
C12R C11R C10R . . 125.9(12) ?
C17R C12R C13R . . 118.8(9) ?
C17R C12R C11R . . 124.5(12) ?
C13R C12R C11R . . 116.7(12) ?
C14R C13R C12R . . 120.7(11) ?
C13R C14R C15R . . 121.3(11) ?
C14R C15R C16R . . 118.1(9) ?
C14R C15R C18R . . 120.5(12) ?
C16R C15R C18R . . 121.3(12) ?
C15R C16R C17R . . 121.0(11) ?
C12R C17R C16R . . 120.1(11) ?
O2R C18R O3R . . 122.7(15) ?
O2R C18R C15R . . 116(3) ?
O3R C18R C15R . . 116(2) ?
C9P C1P C2P . . 121.0(4) ?
C9P C1P C10P . . 119.6(4) ?
C2P C1P C10P . . 85.4(3) ?
C3P C2P C11P . . 112.8(3) ?
C3P C2P C1P . . 110.4(4) ?
C11P C2P C1P . . 87.0(3) ?
C2P C3P C4P . . 109.5(4) ?
C2P C3P C8P . . 111.6(4) ?
C4P C3P C8P . . 108.1(5) ?
C3P C4P C5P . . 105.2(4) ?
C4P C5P C6P . . 105.7(4) ?
C4P C5P C10P . . 109.9(3) ?
C6P C5P C10P . . 111.7(4) ?
C7P C6P C5P . . 109.9(4) ?
C9P C7P C6P . . 108.0(5) ?
C9P C7P C8P . . 107.4(5) ?
C6P C7P C8P . . 113.1(5) ?
C3P C8P C7P . . 109.9(4) ?
C7P C9P C1P . . 107.3(4) ?
C19P C10P C11P . . 121.5(4) ?
C19P C10P C1P . . 118.0(4) ?
C11P C10P C1P . . 84.6(3) ?
C19P C10P C5P . . 112.5(4) ?
C11P C10P C5P . . 109.2(3) ?
C1P C10P C5P . . 107.8(4) ?
O1P C11P C12P . . 103.9(3) ?
O1P C11P C2P . . 106.4(4) ?
C12P C11P C2P . . 125.1(3) ?
O1P C11P C10P . . 108.0(3) ?
C12P C11P C10P . . 125.8(3) ?
C2P C11P C10P . . 85.7(3) ?
C13P C12P C17P . . 117.9(3) ?
C13P C12P C11P . . 119.3(3) ?
C17P C12P C11P . . 122.7(3) ?
C12P C13P C14P . . 121.6(3) ?
C15P C14P C13P . . 120.2(3) ?
C16P C15P C14P . . 118.6(3) ?
C16P C15P C18P . . 121.1(3) ?
C14P C15P C18P . . 120.3(3) ?
C15P C16P C17P . . 120.5(3) ?
C12P C17P C16P . . 121.3(3) ?
O2P C18P O3P . . 123.8(3) ?
O2P C18P C15P . . 117.7(3) ?
O3P C18P C15P . . 118.5(3) ?
N1R C20R C22R . . 112(3) ?
N1R C20R C21R . . 110(3) ?
C22R C20R C21R . . 114(3) ?
C23R C22R C27R . . 117.4(7) ?
C23R C22R C20R . . 122.6(9) ?
C27R C22R C20R . . 120.0(9) ?
C22R C23R C24R . . 120.3(8) ?
C25R C24R C23R . . 119.7(8) ?
C24R C25R C26R . . 121.7(8) ?
C27R C26R C25R . . 119.0(8) ?
C26R C27R C22R . . 121.8(8) ?
N1P C20P C22P . . 110.5(3) ?
N1P C20P C21P . . 108.6(4) ?
C22P C20P C21P . . 114.4(4) ?
C27P C22P C23P . . 118.6(4) ?
C27P C22P C20P . . 120.4(4) ?
C23P C22P C20P . . 121.0(4) ?
C22P C23P C24P . . 121.2(5) ?
C25P C24P C23P . . 119.3(5) ?
C26P C25P C24P . . 120.4(5) ?
C25P C26P C27P . . 119.9(5) ?
C22P C27P C26P . . 120.5(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 . 1.241(16) ?
C1R C9R . 1.51(2) ?
C1R C2R . 1.52(2) ?
C1R C10R . 1.560(19) ?
C2R C3R . 1.53(2) ?
C3R C4R . 1.530(11) ?
C3R C8R . 1.54(2) ?
C4R C5R . 1.499(11) ?
C5R C10R . 1.539(19) ?
C5R C6R . 1.55(2) ?
C6R C7R . 1.50(2) ?
C7R C8R . 1.49(2) ?
C7R C9R . 1.50(2) ?
C10R C19R . 1.526(19) ?
C10R C11R . 1.532(15) ?
C11R C12R . 1.494(12) ?
C12R C17R . 1.377(15) ?
C12R C13R . 1.384(15) ?
C13R C14R . 1.367(14) ?
C14R C15R . 1.377(15) ?
C15R C16R . 1.383(15) ?
C15R C18R . 1.490(13) ?
C16R C17R . 1.386(14) ?
C18R O2R . 1.258(10) ?
C18R O3R . 1.270(10) ?
O1P C11P . 1.461(5) ?
C1P C9P . 1.508(6) ?
C1P C2P . 1.527(6) ?
C1P C10P . 1.562(6) ?
C2P C3P . 1.502(7) ?
C2P C11P . 1.523(5) ?
C3P C4P . 1.505(6) ?
C3P C8P . 1.519(6) ?
C4P C5P . 1.527(6) ?
C5P C6P . 1.555(5) ?
C5P C10P . 1.565(6) ?
C6P C7P . 1.530(7) ?
C7P C9P . 1.491(7) ?
C7P C8P . 1.532(8) ?
C10P C19P . 1.480(6) ?
C10P C11P . 1.558(5) ?
C11P C12P . 1.510(4) ?
C12P C13P . 1.375(5) ?
C12P C17P . 1.379(5) ?
C13P C14P . 1.384(4) ?
C14P C15P . 1.384(4) ?
C15P C16P . 1.380(4) ?
C15P C18P . 1.497(4) ?
C16P C17P . 1.385(5) ?
C18P O2P . 1.246(4) ?
C18P O3P . 1.263(4) ?
N1R C20R . 1.47(2) ?
C20R C22R . 1.499(11) ?
C20R C21R . 1.52(2) ?
C22R C23R . 1.375(9) ?
C22R C27R . 1.386(9) ?
C23R C24R . 1.402(9) ?
C24R C25R . 1.326(9) ?
C25R C26R . 1.365(9) ?
C26R C27R . 1.363(9) ?
N1P C20P . 1.482(6) ?
C20P C22P . 1.499(5) ?
C20P C21P . 1.507(6) ?
C22P C27P . 1.374(6) ?
C22P C23P . 1.378(5) ?
C23P C24P . 1.379(6) ?
C24P C25P . 1.375(7) ?
C25P C26P . 1.362(7) ?
C26P C27P . 1.390(6) ?