data_2100353
_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                 11.8470(13)
_cell_length_b                 29.649(3)
_cell_length_c                 6.5443(6)
_cell_measurement_reflns_used  1918
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    19
_cell_measurement_theta_min    6
_cell_volume                   2298.7(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 0.979
_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 0.0714
_diffrn_reflns_av_sigmaI/netI  0.0584
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_k_max     35
_diffrn_reflns_limit_k_min     -35
_diffrn_reflns_limit_l_max     6
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_number          10623
_diffrn_reflns_theta_full      25.00
_diffrn_reflns_theta_max       25.00
_diffrn_reflns_theta_min       5.99
_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 0.9576
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.212
_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       0.199
_refine_diff_density_min       -0.158
_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     0.087(12)
_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 1.082
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   406
_refine_ls_number_reflns       3972
_refine_ls_number_restraints   232
_refine_ls_restrained_S_all    1.076
_refine_ls_R_factor_all        0.1038
_refine_ls_R_factor_gt         0.0833
_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^)+(0.0806P)^2^+1.2849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1922
_refine_ls_wR_factor_ref       0.2082
_reflns_number_gt              3083
_reflns_number_total           3972
_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 0.4111(8) 0.21199(17) 0.4754(9) 0.096(2) Uani d PDU 0.735(8) A 1 O
C1R 0.4112(8) 0.3028(3) 0.5294(11) 0.071(3) Uani d PD 0.735(8) A 1 C
H1R 0.3634 0.2904 0.4207 0.085 Uiso calc PR 0.735(8) A 1 H
C2R 0.5322(8) 0.3073(3) 0.4524(11) 0.105(3) Uani d PD 0.735(8) A 1 C
H2AR 0.5612 0.2778 0.4158 0.126 Uiso calc PR 0.735(8) A 1 H
H2BR 0.5334 0.3261 0.3310 0.126 Uiso calc PR 0.735(8) A 1 H
C3R 0.6063(7) 0.3280(3) 0.6141(15) 0.109(4) Uani d PD 0.735(8) A 1 C
H3R 0.6835 0.3313 0.5626 0.131 Uiso calc PR 0.735(8) A 1 H
C4R 0.6046(6) 0.2956(3) 0.7967(15) 0.092(3) Uani d PD 0.735(8) A 1 C
H4AR 0.6313 0.2661 0.7545 0.111 Uiso calc PR 0.735(8) A 1 H
H4BR 0.6544 0.3068 0.9029 0.111 Uiso calc PR 0.735(8) A 1 H
C5R 0.4864(7) 0.2918(2) 0.8784(10) 0.070(3) Uani d PD 0.735(8) A 1 C
H5R 0.4863 0.2729 1.0014 0.084 Uiso calc PR 0.735(8) A 1 H
C6R 0.4421(10) 0.3397(3) 0.9316(13) 0.098(3) Uani d PD 0.735(8) A 1 C
H6AR 0.3660 0.3374 0.9852 0.118 Uiso calc PR 0.735(8) A 1 H
H6BR 0.4895 0.3529 1.0366 0.118 Uiso calc PR 0.735(8) A 1 H
C7R 0.4422(8) 0.3692(2) 0.7481(12) 0.091(3) Uani d PD 0.735(8) A 1 C
H7R 0.4134 0.3992 0.7847 0.110 Uiso calc PR 0.735(8) A 1 H
C8R 0.5604(8) 0.3731(3) 0.6774(15) 0.111(3) Uani d PDU 0.735(8) A 1 C
H8AR 0.6065 0.3854 0.7866 0.133 Uiso calc PR 0.735(8) A 1 H
H8BR 0.5640 0.3938 0.5626 0.133 Uiso calc PR 0.735(8) A 1 H
C9R 0.3719(10) 0.3497(2) 0.5824(18) 0.101(3) Uani d PD 0.735(8) A 1 C
H9AR 0.3766 0.3688 0.4622 0.122 Uiso calc PR 0.735(8) A 1 H
H9BR 0.2937 0.3487 0.6259 0.122 Uiso calc PR 0.735(8) A 1 H
C10R 0.4068(6) 0.27150(17) 0.7181(13) 0.0566(18) Uani d PD 0.735(8) A 1 C
C11R 0.4440(6) 0.2252(2) 0.6459(10) 0.0640(17) Uani d PDU 0.735(8) A 1 C
C12R 0.5002(7) 0.1899(2) 0.7750(11) 0.065(3) Uani d PDU 0.735(8) A 1 C
C13R 0.5795(8) 0.1635(3) 0.6780(10) 0.063(3) Uani d PD 0.735(8) A 1 C
H13R 0.5992 0.1699 0.5435 0.075 Uiso calc PR 0.735(8) A 1 H
C14R 0.6298(8) 0.1280(3) 0.7769(10) 0.059(3) Uani d PD 0.735(8) A 1 C
H14R 0.6830 0.1105 0.7091 0.070 Uiso calc PR 0.735(8) A 1 H
C15R 0.6018(10) 0.1182(3) 0.9769(11) 0.044(3) Uani d PD 0.735(8) A 1 C
C16R 0.5270(10) 0.1459(3) 1.0775(11) 0.056(6) Uani d PD 0.735(8) A 1 C
H16R 0.5099 0.1403 1.2138 0.067 Uiso calc PR 0.735(8) A 1 H
C17R 0.4770(11) 0.1822(3) 0.9789(12) 0.063(5) Uani d PDU 0.735(8) A 1 C
H17R 0.4282 0.2011 1.0495 0.075 Uiso calc PR 0.735(8) A 1 H
C18R 0.6523(8) 0.0784(3) 1.0827(11) 0.047(3) Uani d PD 0.735(8) A 1 C
C19R 0.2854(6) 0.2653(3) 0.797(2) 0.118(4) Uani d PDU 0.735(8) A 1 C
H19A 0.2573 0.2936 0.8464 0.177 Uiso calc PR 0.735(8) A 1 H
H19B 0.2849 0.2435 0.9053 0.177 Uiso calc PR 0.735(8) A 1 H
H19C 0.2383 0.2548 0.6871 0.177 Uiso calc PR 0.735(8) A 1 H
O2R 0.6556(12) 0.0778(4) 1.2729(13) 0.088(5) Uani d PD 0.735(8) A 1 O
O3R 0.6996(14) 0.0489(4) 0.9717(16) 0.071(5) Uani d PD 0.735(8) A 1 O
O1P 0.364(2) 0.2098(9) 0.540(4) 0.160(15) Uiso d PDU 0.265(8) A 2 O
HO1P 0.3966 0.1923 0.4628 0.241 Uiso calc PR 0.265(8) A 2 H
C1P 0.3967(15) 0.2954(6) 0.547(3) 0.103(16) Uiso d PD 0.265(8) A 2 C
H1P 0.3384 0.2830 0.4563 0.124 Uiso calc PR 0.265(8) A 2 H
C2P 0.5043(12) 0.2671(4) 0.528(2) 0.081(6) Uiso d PD 0.265(8) A 2 C
H2P 0.5224 0.2565 0.3897 0.098 Uiso calc PR 0.265(8) A 2 H
C3P 0.5977(14) 0.2898(7) 0.638(3) 0.081(6) Uiso d PD 0.265(8) A 2 C
H3P 0.6690 0.2755 0.5987 0.098 Uiso calc PR 0.265(8) A 2 H
C4P 0.5837(18) 0.2855(8) 0.866(3) 0.078(7) Uiso d PD 0.265(8) A 2 C
H4AP 0.6378 0.3043 0.9379 0.094 Uiso calc PR 0.265(8) A 2 H
H4BP 0.5938 0.2545 0.9098 0.094 Uiso calc PR 0.265(8) A 2 H
C5P 0.4632(17) 0.3013(8) 0.908(3) 0.092(11) Uiso d PD 0.265(8) A 2 C
H5P 0.4430 0.2947 1.0499 0.110 Uiso calc PR 0.265(8) A 2 H
C6P 0.464(3) 0.3530(7) 0.873(4) 0.143(19) Uiso d PD 0.265(8) A 2 C
H6AP 0.5174 0.3671 0.9652 0.171 Uiso calc PR 0.265(8) A 2 H
H6BP 0.3894 0.3653 0.9027 0.171 Uiso calc PR 0.265(8) A 2 H
C7P 0.496(2) 0.3634(8) 0.647(4) 0.115(11) Uiso d PD 0.265(8) A 2 C
H7P 0.5045 0.3960 0.6270 0.138 Uiso calc PR 0.265(8) A 2 H
C8P 0.602(2) 0.3391(9) 0.577(5) 0.157(16) Uiso d PDU 0.265(8) A 2 C
H8AP 0.6677 0.3532 0.6369 0.189 Uiso calc PR 0.265(8) A 2 H
H8BP 0.6081 0.3414 0.4293 0.189 Uiso calc PR 0.265(8) A 2 H
C9P 0.4011(18) 0.3458(5) 0.523(4) 0.096(11) Uiso d PD 0.265(8) A 2 C
H9AP 0.4119 0.3537 0.3803 0.115 Uiso calc PR 0.265(8) A 2 H
H9BP 0.3306 0.3591 0.5687 0.115 Uiso calc PR 0.265(8) A 2 H
C10P 0.3855(15) 0.2741(5) 0.762(3) 0.104(16) Uiso d PD 0.265(8) A 2 C
C11P 0.4475(14) 0.2331(5) 0.665(3) 0.080(5) Uiso d PDU 0.265(8) A 2 C
C12P 0.5045(12) 0.1952(4) 0.777(2) 0.040(5) Uiso d PDU 0.265(8) A 2 C
C13P 0.5902(17) 0.1715(6) 0.685(3) 0.049(7) Uiso d PD 0.265(8) A 2 C
H13P 0.6128 0.1793 0.5539 0.059 Uiso calc PR 0.265(8) A 2 H
C14P 0.6433(17) 0.1362(6) 0.784(3) 0.039(6) Uiso d PD 0.265(8) A 2 C
H14P 0.7003 0.1204 0.7174 0.047 Uiso calc PR 0.265(8) A 2 H
C15P 0.613(2) 0.1240(7) 0.981(3) 0.045(10) Uiso d PD 0.265(8) A 2 C
C16P 0.525(3) 0.1478(10) 1.073(3) 0.07(2) Uiso d PD 0.265(8) A 2 C
H16P 0.5002 0.1396 1.2025 0.089 Uiso calc PR 0.265(8) A 2 H
C17P 0.474(2) 0.1829(9) 0.974(3) 0.064(14) Uiso d PDU 0.265(8) A 2 C
H17P 0.4174 0.1989 1.0399 0.077 Uiso calc PR 0.265(8) A 2 H
C18P 0.668(2) 0.0854(6) 1.086(3) 0.045(9) Uiso d PD 0.265(8) A 2 C
C19P 0.270(2) 0.2672(16) 0.844(5) 0.22(3) Uiso d PDU 0.265(8) A 2 C
H19D 0.2745 0.2535 0.9771 0.333 Uiso calc PR 0.265(8) A 2 H
H19E 0.2280 0.2479 0.7543 0.333 Uiso calc PR 0.265(8) A 2 H
H19F 0.2322 0.2958 0.8553 0.333 Uiso calc PR 0.265(8) A 2 H
O2P 0.6514(19) 0.0801(9) 1.275(3) 0.050(7) Uiso d PD 0.265(8) A 2 O
O3P 0.701(4) 0.0533(9) 0.975(5) 0.068(12) Uiso d PD 0.265(8) A 2 O
N1R 0.6524(8) 0.0183(3) 0.5771(16) 0.059(2) Uani d PDU 0.735(8) A 3 N
H1NR 0.7049 0.0011 0.5192 0.088 Uiso calc PR 0.735(8) A 3 H
H2NR 0.6740 0.0257 0.7029 0.088 Uiso calc PR 0.735(8) A 3 H
H3NR 0.6430 0.0432 0.5033 0.088 Uiso calc PR 0.735(8) A 3 H
C20R 0.5445(10) -0.0068(3) 0.5868(18) 0.069(7) Uani d PD 0.735(8) A 3 C
H20R 0.5542 -0.0322 0.6813 0.083 Uiso calc PR 0.735(8) A 3 H
C21R 0.5188(14) -0.0260(5) 0.375(3) 0.108(7) Uani d PD 0.735(8) A 3 C
H21A 0.5812 -0.0441 0.3296 0.162 Uiso calc PR 0.735(8) A 3 H
H21B 0.5072 -0.0017 0.2801 0.162 Uiso calc PR 0.735(8) A 3 H
H21C 0.4520 -0.0443 0.3810 0.162 Uiso calc PR 0.735(8) A 3 H
C22R 0.4524(6) 0.0230(2) 0.6687(14) 0.064(3) Uani d PD 0.735(8) A 3 C
C23R 0.4219(6) 0.0617(2) 0.5667(15) 0.074(2) Uani d PD 0.735(8) A 3 C
H23R 0.4563 0.0690 0.4433 0.089 Uiso calc PR 0.735(8) A 3 H
C24R 0.3393(6) 0.0902(3) 0.6480(17) 0.099(3) Uani d PD 0.735(8) A 3 C
H24R 0.3211 0.1171 0.5827 0.119 Uiso calc PR 0.735(8) A 3 H
C25R 0.2865(7) 0.0784(3) 0.8207(18) 0.113(3) Uani d PD 0.735(8) A 3 C
H25R 0.2311 0.0973 0.8736 0.136 Uiso calc PR 0.735(8) A 3 H
C26R 0.3117(7) 0.0395(4) 0.9211(14) 0.114(4) Uani d PD 0.735(8) A 3 C
H26R 0.2721 0.0312 1.0380 0.137 Uiso calc PR 0.735(8) A 3 H
C27R 0.3969(6) 0.0126(3) 0.8466(11) 0.081(2) Uani d PD 0.735(8) A 3 C
H27R 0.4174 -0.0132 0.9184 0.097 Uiso calc PR 0.735(8) A 3 H
N1P 0.6521(16) 0.0103(8) 0.596(4) 0.035(4) Uiso d PDU 0.265(8) A 4 N
H1NP 0.7025 -0.0104 0.5594 0.052 Uiso calc PR 0.265(8) A 4 H
H2NP 0.6656 0.0189 0.7242 0.052 Uiso calc PR 0.265(8) A 4 H
H3NP 0.6573 0.0340 0.5134 0.052 Uiso calc PR 0.265(8) A 4 H
C20P 0.5371(17) -0.0091(8) 0.583(4) 0.063(18) Uiso d PD 0.265(8) A 4 C
H20P 0.5326 -0.0329 0.6861 0.076 Uiso calc PR 0.265(8) A 4 H
C21P 0.523(2) -0.0316(12) 0.378(5) 0.072(11) Uiso d PD 0.265(8) A 4 C
H21D 0.5870 -0.0509 0.3529 0.108 Uiso calc PR 0.265(8) A 4 H
H21E 0.5191 -0.0091 0.2731 0.108 Uiso calc PR 0.265(8) A 4 H
H21F 0.4555 -0.0493 0.3779 0.108 Uiso calc PR 0.265(8) A 4 H
C22P 0.4480(14) 0.0247(6) 0.635(3) 0.069(10) Uiso d PD 0.265(8) A 4 C
C23P 0.410(2) 0.0553(8) 0.490(3) 0.107(13) Uiso d PD 0.265(8) A 4 C
H23P 0.4403 0.0546 0.3583 0.128 Uiso calc PR 0.265(8) A 4 H
C24P 0.329(2) 0.0867(8) 0.538(3) 0.102(10) Uiso d PD 0.265(8) A 4 C
H24P 0.3051 0.1075 0.4406 0.122 Uiso calc PR 0.265(8) A 4 H
C25P 0.284(2) 0.0871(9) 0.731(4) 0.131(16) Uiso d PD 0.265(8) A 4 C
H25P 0.2271 0.1077 0.7627 0.158 Uiso calc PR 0.265(8) A 4 H
C26P 0.320(2) 0.0579(9) 0.877(3) 0.092(9) Uiso d PD 0.265(8) A 4 C
H26P 0.2919 0.0595 1.0093 0.111 Uiso calc PR 0.265(8) A 4 H
C27P 0.400(2) 0.0252(9) 0.825(3) 0.135(18) Uiso d PD 0.265(8) A 4 C
H27P 0.4215 0.0037 0.9208 0.162 Uiso calc PR 0.265(8) 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
O1R 0.155(6) 0.058(3) 0.075(3) 0.024(3) -0.050(4) -0.020(2)
C1R 0.104(6) 0.048(3) 0.062(4) 0.014(3) -0.034(4) 0.001(3)
C2R 0.150(8) 0.091(5) 0.074(5) 0.015(5) 0.027(5) 0.025(4)
C3R 0.078(5) 0.108(8) 0.142(9) -0.012(5) 0.019(5) 0.012(7)
C4R 0.078(5) 0.070(5) 0.129(8) -0.011(4) -0.048(5) 0.016(5)
C5R 0.120(7) 0.044(3) 0.046(3) 0.012(4) -0.009(3) -0.003(3)
C6R 0.169(9) 0.054(4) 0.072(5) 0.019(5) -0.003(5) -0.026(4)
C7R 0.136(7) 0.038(3) 0.100(6) 0.010(4) -0.021(5) -0.009(4)
C8R 0.124(7) 0.064(5) 0.145(8) -0.008(5) -0.034(6) 0.032(5)
C9R 0.142(8) 0.048(4) 0.115(7) 0.030(4) -0.049(7) -0.003(4)
C10R 0.059(3) 0.040(3) 0.070(4) 0.005(2) -0.005(3) -0.007(3)
C11R 0.072(4) 0.052(3) 0.067(3) 0.013(3) -0.016(3) -0.010(3)
C12R 0.090(5) 0.041(3) 0.064(4) 0.009(3) -0.006(3) 0.003(3)
C13R 0.097(6) 0.046(4) 0.045(3) 0.005(4) 0.012(3) 0.004(3)
C14R 0.081(5) 0.034(3) 0.061(4) 0.006(4) 0.015(3) -0.002(3)
C15R 0.060(5) 0.034(3) 0.040(4) 0.002(3) 0.004(2) 0.000(2)
C16R 0.086(10) 0.038(4) 0.044(5) 0.004(2) 0.018(3) -0.002(2)
C17R 0.080(7) 0.037(4) 0.071(6) 0.022(3) 0.016(3) -0.001(2)
C18R 0.051(4) 0.033(3) 0.056(5) -0.009(3) 0.001(2) -0.001(3)
C19R 0.069(5) 0.083(5) 0.202(11) -0.002(4) 0.028(6) -0.002(6)
O2R 0.148(9) 0.062(4) 0.053(3) 0.018(3) 0.000(2) 0.015(2)
O3R 0.097(7) 0.053(4) 0.062(5) 0.036(4) -0.002(2) 0.000(2)
N1R 0.071(4) 0.049(4) 0.057(4) 0.017(3) -0.002(2) 0.012(3)
C20R 0.085(9) 0.044(5) 0.079(8) 0.000(3) 0.004(3) 0.007(3)
C21R 0.122(10) 0.072(7) 0.130(11) -0.016(5) -0.022(6) -0.024(6)
C22R 0.055(4) 0.062(5) 0.076(5) -0.006(3) 0.004(3) 0.001(3)
C23R 0.064(4) 0.059(4) 0.100(6) 0.010(3) 0.022(4) 0.016(4)
C24R 0.072(5) 0.081(5) 0.145(9) 0.012(4) -0.002(6) 0.009(6)
C25R 0.068(5) 0.123(8) 0.148(10) 0.024(5) 0.035(6) -0.004(8)
C26R 0.074(5) 0.155(10) 0.115(7) -0.028(6) 0.044(5) -0.003(7)
C27R 0.070(5) 0.101(6) 0.072(4) -0.009(4) 0.014(3) 0.012(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 . . 106.5(9) ?
C9R C1R C10R . . 111.1(7) ?
C2R C1R C10R . . 110.4(5) ?
C3R C2R C1R . . 110.6(6) ?
C8R C3R C2R . . 110.2(8) ?
C8R C3R C4R . . 109.7(7) ?
C2R C3R C4R . . 106.6(7) ?
C5R C4R C3R . . 109.7(6) ?
C4R C5R C10R . . 111.0(6) ?
C4R C5R C6R . . 109.0(7) ?
C10R C5R C6R . . 107.7(6) ?
C7R C6R C5R . . 111.0(6) ?
C8R C7R C9R . . 109.4(9) ?
C8R C7R C6R . . 107.4(7) ?
C9R C7R C6R . . 111.1(7) ?
C7R C8R C3R . . 111.0(7) ?
C7R C9R C1R . . 110.8(6) ?
C11R C10R C5R . . 112.9(5) ?
C11R C10R C19R . . 105.5(6) ?
C5R C10R C19R . . 113.2(8) ?
C11R C10R C1R . . 106.5(6) ?
C5R C10R C1R . . 106.9(5) ?
C19R C10R C1R . . 111.7(6) ?
O1R C11R C12R . . 115.0(5) ?
O1R C11R C10R . . 118.2(5) ?
C12R C11R C10R . . 125.8(5) ?
C13R C12R C17R . . 119.2(4) ?
C13R C12R C11R . . 116.0(4) ?
C17R C12R C11R . . 124.8(5) ?
C14R C13R C12R . . 120.9(4) ?
C13R C14R C15R . . 120.3(4) ?
C16R C15R C14R . . 118.8(4) ?
C16R C15R C18R . . 120.5(4) ?
C14R C15R C18R . . 120.7(4) ?
C15R C16R C17R . . 121.0(3) ?
C12R C17R C16R . . 119.5(4) ?
O2R C18R O3R . . 123.3(7) ?
O2R C18R C15R . . 119.1(7) ?
O3R C18R C15R . . 117.2(6) ?
C9P C1P C2P . . 120.5(11) ?
C9P C1P C10P . . 120.1(11) ?
C2P C1P C10P . . 85.5(7) ?
C3P C2P C11P . . 110.2(12) ?
C3P C2P C1P . . 109.5(12) ?
C11P C2P C1P . . 86.9(7) ?
C2P C3P C4P . . 111.2(13) ?
C2P C3P C8P . . 109.3(16) ?
C4P C3P C8P . . 110.3(18) ?
C3P C4P C5P . . 104.6(14) ?
C4P C5P C6P . . 106.0(9) ?
C4P C5P C10P . . 106.6(15) ?
C6P C5P C10P . . 115.3(17) ?
C5P C6P C7P . . 109.5(15) ?
C9P C7P C8P . . 106.9(14) ?
C9P C7P C6P . . 105.1(18) ?
C8P C7P C6P . . 113.6(19) ?
C7P C8P C3P . . 110.7(16) ?
C7P C9P C1P . . 108.6(13) ?
C19P C10P C1P . . 117.8(15) ?
C19P C10P C5P . . 113.2(10) ?
C1P C10P C5P . . 107.2(13) ?
C19P C10P C11P . . 118.5(19) ?
C1P C10P C11P . . 84.7(7) ?
C5P C10P C11P . . 112.1(14) ?
O1P C11P C12P . . 102.9(13) ?
O1P C11P C2P . . 106.5(14) ?
C12P C11P C2P . . 126.2(7) ?
O1P C11P C10P . . 106.2(15) ?
C12P C11P C10P . . 126.7(8) ?
C2P C11P C10P . . 86.0(6) ?
C13P C12P C17P . . 117.6(4) ?
C13P C12P C11P . . 120.0(5) ?
C17P C12P C11P . . 122.3(5) ?
C12P C13P C14P . . 121.3(5) ?
C13P C14P C15P . . 120.8(5) ?
C14P C15P C16P . . 117.5(5) ?
C14P C15P C18P . . 121.1(6) ?
C16P C15P C18P . . 121.3(6) ?
C17P C16P C15P . . 120.8(5) ?
C16P C17P C12P . . 121.9(5) ?
O2P C18P O3P . . 121.3(14) ?
O2P C18P C15P . . 118.9(12) ?
O3P C18P C15P . . 116.9(13) ?
N1R C20R C22R . . 110.2(6) ?
N1R C20R C21R . . 108.6(7) ?
C22R C20R C21R . . 113.5(8) ?
C27R C22R C23R . . 118.2(5) ?
C27R C22R C20R . . 121.2(7) ?
C23R C22R C20R . . 120.6(6) ?
C22R C23R C24R . . 120.2(5) ?
C25R C24R C23R . . 119.4(6) ?
C24R C25R C26R . . 121.8(6) ?
C25R C26R C27R . . 118.7(6) ?
C22R C27R C26R . . 121.5(6) ?
N1P C20P C22P . . 112.1(10) ?
N1P C20P C21P . . 108.9(10) ?
C22P C20P C21P . . 115.2(9) ?
C27P C22P C23P . . 118.9(7) ?
C27P C22P C20P . . 120.5(8) ?
C23P C22P C20P . . 120.6(8) ?
C24P C23P C22P . . 120.7(7) ?
C25P C24P C23P . . 119.3(8) ?
C26P C25P C24P . . 121.1(8) ?
C25P C26P C27P . . 119.1(8) ?
C22P C27P C26P . . 120.7(8) ?
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 . 1.246(7) ?
C1R C9R . 1.508(9) ?
C1R C2R . 1.526(11) ?
C1R C10R . 1.546(10) ?
C2R C3R . 1.504(8) ?
C3R C8R . 1.503(11) ?
C3R C4R . 1.533(9) ?
C4R C5R . 1.502(8) ?
C5R C10R . 1.533(7) ?
C5R C6R . 1.553(9) ?
C6R C7R . 1.487(11) ?
C7R C8R . 1.479(11) ?
C7R C9R . 1.484(8) ?
C10R C11R . 1.517(8) ?
C10R C19R . 1.539(10) ?
C11R C12R . 1.502(6) ?
C12R C13R . 1.377(6) ?
C12R C17R . 1.381(6) ?
C13R C14R . 1.372(6) ?
C14R C15R . 1.381(5) ?
C15R C16R . 1.377(5) ?
C15R C18R . 1.494(6) ?
C16R C17R . 1.386(5) ?
C18R O2R . 1.245(7) ?
C18R O3R . 1.268(7) ?
O1P C11P . 1.454(17) ?
C1P C9P . 1.505(10) ?
C1P C2P . 1.530(10) ?
C1P C10P . 1.549(10) ?
C2P C3P . 1.482(16) ?
C2P C11P . 1.509(9) ?
C3P C4P . 1.509(10) ?
C3P C8P . 1.516(18) ?
C4P C5P . 1.526(10) ?
C5P C6P . 1.550(10) ?
C5P C10P . 1.554(10) ?
C6P C7P . 1.561(18) ?
C7P C9P . 1.487(10) ?
C7P C8P . 1.514(18) ?
C10P C19P . 1.488(15) ?
C10P C11P . 1.554(9) ?
C11P C12P . 1.502(6) ?
C12P C13P . 1.375(7) ?
C12P C17P . 1.383(7) ?
C13P C14P . 1.381(7) ?
C14P C15P . 1.390(7) ?
C15P C16P . 1.393(8) ?
C15P C18P . 1.484(7) ?
C16P C17P . 1.365(7) ?
C18P O2P . 1.258(9) ?
C18P O3P . 1.265(9) ?
N1R C20R . 1.481(10) ?
C20R C22R . 1.504(8) ?
C20R C21R . 1.531(10) ?
C22R C27R . 1.372(7) ?
C22R C23R . 1.377(7) ?
C23R C24R . 1.398(7) ?
C24R C25R . 1.338(8) ?
C25R C26R . 1.361(8) ?
C26R C27R . 1.375(7) ?
N1P C20P . 1.481(10) ?
C20P C22P . 1.494(10) ?
C20P C21P . 1.505(10) ?
C22P C27P . 1.367(8) ?
C22P C23P . 1.388(9) ?
C23P C24P . 1.377(9) ?
C24P C25P . 1.374(9) ?
C25P C26P . 1.359(9) ?
C26P C27P . 1.399(9) ?