data_2100354
_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                 11.8971(15)
_cell_length_b                 29.579(3)
_cell_length_c                 6.5350(7)
_cell_measurement_reflns_used  1628
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    19
_cell_measurement_theta_min    6
_cell_volume                   2299.7(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 0.0889
_diffrn_reflns_av_sigmaI/netI  0.0695
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_k_max     35
_diffrn_reflns_limit_k_min     -35
_diffrn_reflns_limit_l_max     7
_diffrn_reflns_limit_l_min     -6
_diffrn_reflns_number          10696
_diffrn_reflns_theta_full      24.99
_diffrn_reflns_theta_max       24.99
_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 0.9576
_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       0.184
_refine_diff_density_min       -0.167
_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     0.094(14)
_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 1.063
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   561
_refine_ls_number_reflns       3986
_refine_ls_number_restraints   310
_refine_ls_restrained_S_all    1.054
_refine_ls_R_factor_all        0.1090
_refine_ls_R_factor_gt         0.0848
_refine_ls_shift/su_max        0.002
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0901P)^2^+1.1566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1970
_refine_ls_wR_factor_ref       0.2179
_reflns_number_gt              2925
_reflns_number_total           3986
_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 0.4134(12) 0.2122(4) 0.4755(15) 0.101(4) Uani d PDU 0.577(9) A 1 O
C1R 0.4083(12) 0.3039(4) 0.5321(16) 0.078(6) Uani d PD 0.577(9) A 1 C
H1R 0.3595 0.2916 0.4248 0.094 Uiso calc PR 0.577(9) A 1 H
C2R 0.5269(10) 0.3083(3) 0.4504(14) 0.100(4) Uani d PD 0.577(9) A 1 C
H2AR 0.5541 0.2788 0.4083 0.120 Uiso calc PR 0.577(9) A 1 H
H2BR 0.5269 0.3279 0.3315 0.120 Uiso calc PR 0.577(9) A 1 H
C3R 0.6034(10) 0.3274(5) 0.6108(18) 0.106(5) Uani d PD 0.577(9) A 1 C
H3R 0.6795 0.3305 0.5553 0.127 Uiso calc PR 0.577(9) A 1 H
C4R 0.6047(12) 0.2951(5) 0.792(2) 0.094(5) Uani d PD 0.577(9) A 1 C
H4AR 0.6308 0.2656 0.7483 0.113 Uiso calc PR 0.577(9) A 1 H
H4BR 0.6556 0.3063 0.8963 0.113 Uiso calc PR 0.577(9) A 1 H
C5R 0.4881(12) 0.2914(5) 0.878(2) 0.068(4) Uani d PDU 0.577(9) A 1 C
H5R 0.4890 0.2718 0.9992 0.082 Uiso calc PR 0.577(9) A 1 H
C6R 0.4409(16) 0.3389(4) 0.9365(19) 0.104(5) Uani d PDU 0.577(9) A 1 C
H6AR 0.3647 0.3357 0.9872 0.125 Uiso calc PR 0.577(9) A 1 H
H6BR 0.4865 0.3518 1.0447 0.125 Uiso calc PR 0.577(9) A 1 H
C7R 0.4416(11) 0.3699(3) 0.753(2) 0.092(4) Uani d PDU 0.577(9) A 1 C
H7R 0.4140 0.3999 0.7930 0.110 Uiso calc PR 0.577(9) A 1 H
C8R 0.5595(11) 0.3736(4) 0.678(3) 0.123(6) Uani d PDU 0.577(9) A 1 C
H8AR 0.6071 0.3855 0.7858 0.148 Uiso calc PR 0.577(9) A 1 H
H8BR 0.5624 0.3944 0.5633 0.148 Uiso calc PR 0.577(9) A 1 H
C9R 0.3675(13) 0.3505(3) 0.592(2) 0.097(5) Uani d PD 0.577(9) A 1 C
H9AR 0.3678 0.3700 0.4726 0.116 Uiso calc PR 0.577(9) A 1 H
H9BR 0.2910 0.3486 0.6423 0.116 Uiso calc PR 0.577(9) A 1 H
C10R 0.4096(11) 0.2713(3) 0.7158(18) 0.057(3) Uani d PDU 0.577(9) A 1 C
C11R 0.4466(9) 0.2249(3) 0.6476(12) 0.060(3) Uani d PD 0.577(9) A 1 C
C12R 0.5014(8) 0.1888(3) 0.7760(15) 0.072(5) Uani d PD 0.577(9) A 1 C
C13R 0.5783(11) 0.1617(4) 0.6755(12) 0.065(4) Uani d PD 0.577(9) A 1 C
H13R 0.5937 0.1670 0.5381 0.078 Uiso calc PR 0.577(9) A 1 H
C14R 0.6321(14) 0.1272(5) 0.7749(16) 0.063(5) Uani d PD 0.577(9) A 1 C
H14R 0.6826 0.1091 0.7036 0.076 Uiso calc PR 0.577(9) A 1 H
C15R 0.6125(9) 0.1189(3) 0.9796(14) 0.043(3) Uani d PDU 0.577(9) A 1 C
C16R 0.5354(11) 0.1461(3) 1.0804(13) 0.045(3) Uani d PD 0.577(9) A 1 C
H16R 0.5180 0.1401 1.2165 0.054 Uiso calc PR 0.577(9) A 1 H
C17R 0.4838(12) 0.1820(4) 0.9824(15) 0.057(4) Uani d PD 0.577(9) A 1 C
H17R 0.4375 0.2015 1.0554 0.068 Uiso calc PR 0.577(9) A 1 H
C18R 0.6666(11) 0.0789(4) 1.082(2) 0.060(4) Uani d PD 0.577(9) A 1 C
C19R 0.2915(15) 0.2652(9) 0.797(4) 0.122(5) Uani d PDU 0.577(9) A 1 C
H19A 0.2638 0.2936 0.8465 0.182 Uiso calc PR 0.577(9) A 1 H
H19B 0.2922 0.2436 0.9064 0.182 Uiso calc PR 0.577(9) A 1 H
H19C 0.2437 0.2544 0.6889 0.182 Uiso calc PR 0.577(9) A 1 H
O2R 0.6604(16) 0.0758(5) 1.2725(15) 0.076(4) Uani d PD 0.577(9) A 1 O
O3R 0.7038(16) 0.0482(5) 0.9656(16) 0.073(5) Uani d PD 0.577(9) A 1 O
O1P 0.3633(16) 0.2122(7) 0.521(3) 0.138(8) Uani d PDU 0.423(9) A 2 O
HO1P 0.3971 0.1949 0.4449 0.206 Uiso calc PR 0.423(9) A 2 H
C1P 0.3958(13) 0.2969(5) 0.542(3) 0.100(10) Uani d PD 0.423(9) A 2 C
H1P 0.3385 0.2844 0.4498 0.120 Uiso calc PR 0.423(9) A 2 H
C2P 0.5032(10) 0.2688(3) 0.5247(15) 0.089(4) Uani d PD 0.423(9) A 2 C
H2P 0.5218 0.2583 0.3865 0.106 Uiso calc PR 0.423(9) A 2 H
C3P 0.5974(11) 0.2908(6) 0.639(3) 0.099(5) Uani d PD 0.423(9) A 2 C
H3P 0.6685 0.2767 0.5978 0.118 Uiso calc PR 0.423(9) A 2 H
C4P 0.5841(15) 0.2867(6) 0.866(3) 0.077(5) Uani d PDU 0.423(9) A 2 C
H4AP 0.6363 0.3064 0.9368 0.092 Uiso calc PR 0.423(9) A 2 H
H4BP 0.5961 0.2558 0.9102 0.092 Uiso calc PR 0.423(9) A 2 H
C5P 0.4629(15) 0.3013(6) 0.903(3) 0.085(9) Uani d PD 0.423(9) A 2 C
H5P 0.4424 0.2945 1.0448 0.102 Uiso calc PR 0.423(9) A 2 H
C6P 0.461(2) 0.3534(5) 0.871(3) 0.141(10) Uani d PDU 0.423(9) A 2 C
H6AP 0.3866 0.3650 0.9002 0.169 Uiso calc PR 0.423(9) A 2 H
H6BP 0.5138 0.3677 0.9636 0.169 Uiso calc PR 0.423(9) A 2 H
C7P 0.4930(17) 0.3642(5) 0.649(3) 0.120(8) Uani d PDU 0.423(9) A 2 C
H7P 0.5017 0.3970 0.6320 0.144 Uiso calc PR 0.423(9) A 2 H
C8P 0.5981(16) 0.3399(8) 0.573(4) 0.151(9) Uani d PDU 0.423(9) A 2 C
H8AP 0.6013 0.3416 0.4248 0.181 Uiso calc PR 0.423(9) A 2 H
H8BP 0.6644 0.3547 0.6274 0.181 Uiso calc PR 0.423(9) A 2 H
C9P 0.4002(15) 0.3475(4) 0.517(3) 0.109(9) Uani d PDU 0.423(9) A 2 C
H9AP 0.4141 0.3554 0.3757 0.131 Uiso calc PR 0.423(9) A 2 H
H9BP 0.3294 0.3609 0.5592 0.131 Uiso calc PR 0.423(9) A 2 H
C10P 0.3824(13) 0.2757(4) 0.757(2) 0.078(6) Uani d PDU 0.423(9) A 2 C
C11P 0.4437(11) 0.2348(3) 0.6577(19) 0.094(8) Uani d PDU 0.423(9) A 2 C
C12P 0.4967(9) 0.1955(3) 0.7671(15) 0.046(4) Uani d PDU 0.423(9) A 2 C
C13P 0.5845(11) 0.1723(5) 0.6807(18) 0.053(5) Uani d PDU 0.423(9) A 2 C
H13P 0.6125 0.1817 0.5548 0.064 Uiso calc PR 0.423(9) A 2 H
C14P 0.6323(15) 0.1353(6) 0.777(2) 0.050(5) Uani d PDU 0.423(9) A 2 C
H14P 0.6918 0.1202 0.7146 0.060 Uiso calc PR 0.423(9) A 2 H
C15P 0.5921(13) 0.1204(5) 0.9646(19) 0.046(4) Uani d PDU 0.423(9) A 2 C
C16P 0.5066(14) 0.1456(5) 1.0562(18) 0.068(7) Uani d PD 0.423(9) A 2 C
H16P 0.4805 0.1374 1.1851 0.081 Uiso calc PR 0.423(9) A 2 H
C17P 0.4609(17) 0.1820(6) 0.959(2) 0.059(5) Uani d PDU 0.423(9) A 2 C
H17P 0.4042 0.1983 1.0241 0.071 Uiso calc PR 0.423(9) A 2 H
C18P 0.6432(13) 0.0811(4) 1.0704(14) 0.035(3) Uani d PDU 0.423(9) A 2 C
C19P 0.2674(18) 0.2701(13) 0.839(5) 0.136(8) Uani d PDU 0.423(9) A 2 C
H19D 0.2712 0.2564 0.9721 0.204 Uiso calc PR 0.423(9) A 2 H
H19E 0.2245 0.2512 0.7491 0.204 Uiso calc PR 0.423(9) A 2 H
H19F 0.2320 0.2992 0.8499 0.204 Uiso calc PR 0.423(9) A 2 H
O2P 0.646(2) 0.0815(7) 1.2624(14) 0.081(6) Uani d PDU 0.423(9) A 2 O
O3P 0.6960(18) 0.0524(6) 0.965(3) 0.075(7) Uani d PD 0.423(9) A 2 O
N1R 0.6489(16) 0.0172(8) 0.557(3) 0.061(5) Uani d PD 0.577(9) A 3 N
H1NR 0.7015 0.0000 0.4987 0.092 Uiso calc PR 0.577(9) A 3 H
H2NR 0.6721 0.0260 0.6798 0.092 Uiso calc PR 0.577(9) A 3 H
H3NR 0.6364 0.0414 0.4788 0.092 Uiso calc PR 0.577(9) A 3 H
C20R 0.5430(12) -0.0093(6) 0.577(2) 0.072(10) Uani d PD 0.577(9) A 3 C
H20R 0.5548 -0.0352 0.6681 0.086 Uiso calc PR 0.577(9) A 3 H
C21R 0.5155(19) -0.0256(6) 0.359(3) 0.091(6) Uani d PD 0.577(9) A 3 C
H21A 0.5762 -0.0440 0.3091 0.137 Uiso calc PR 0.577(9) A 3 H
H21B 0.5057 0.0000 0.2708 0.137 Uiso calc PR 0.577(9) A 3 H
H21C 0.4476 -0.0432 0.3615 0.137 Uiso calc PR 0.577(9) A 3 H
C22R 0.4544(10) 0.0214(4) 0.6636(18) 0.070(6) Uani d PD 0.577(9) A 3 C
C23R 0.4256(13) 0.0617(5) 0.570(2) 0.076(4) Uani d PD 0.577(9) A 3 C
H23R 0.4611 0.0702 0.4491 0.091 Uiso calc PR 0.577(9) A 3 H
C24R 0.3431(11) 0.0896(4) 0.656(2) 0.093(4) Uani d PD 0.577(9) A 3 C
H24R 0.3238 0.1168 0.5931 0.112 Uiso calc PR 0.577(9) A 3 H
C25R 0.2930(11) 0.0769(5) 0.828(2) 0.095(5) Uani d PD 0.577(9) A 3 C
H25R 0.2393 0.0958 0.8858 0.114 Uiso calc PR 0.577(9) A 3 H
C26R 0.3173(15) 0.0371(6) 0.923(2) 0.104(5) Uani d PD 0.577(9) A 3 C
H26R 0.2782 0.0284 1.0396 0.125 Uiso calc PR 0.577(9) A 3 H
C27R 0.4001(17) 0.0101(6) 0.844(3) 0.084(4) Uani d PDU 0.577(9) A 3 C
H27R 0.4203 -0.0162 0.9121 0.101 Uiso calc PR 0.577(9) A 3 H
N1P 0.6562(17) 0.0129(10) 0.595(4) 0.043(4) Uani d PDU 0.423(9) A 4 N
H1NP 0.7075 -0.0074 0.5587 0.064 Uiso calc PR 0.423(9) A 4 H
H2NP 0.6694 0.0220 0.7226 0.064 Uiso calc PR 0.423(9) A 4 H
H3NP 0.6598 0.0365 0.5108 0.064 Uiso calc PR 0.423(9) A 4 H
C20P 0.5433(16) -0.0075(6) 0.583(4) 0.073(15) Uani d PD 0.423(9) A 4 C
H20P 0.5422 -0.0311 0.6889 0.088 Uiso calc PR 0.423(9) A 4 H
C21P 0.531(3) -0.0324(10) 0.381(5) 0.106(10) Uani d PD 0.423(9) A 4 C
H21D 0.5957 -0.0514 0.3599 0.159 Uiso calc PR 0.423(9) A 4 H
H21E 0.5261 -0.0109 0.2715 0.159 Uiso calc PR 0.423(9) A 4 H
H21F 0.4646 -0.0507 0.3837 0.159 Uiso calc PR 0.423(9) A 4 H
C22P 0.4487(11) 0.0236(6) 0.635(3) 0.074(9) Uani d PD 0.423(9) A 4 C
C23P 0.4136(19) 0.0563(8) 0.496(3) 0.099(9) Uani d PD 0.423(9) A 4 C
H23P 0.4484 0.0584 0.3694 0.118 Uiso calc PR 0.423(9) A 4 H
C24P 0.3279(15) 0.0856(7) 0.545(3) 0.117(8) Uani d PD 0.423(9) A 4 C
H24P 0.3061 0.1079 0.4531 0.140 Uiso calc PR 0.423(9) A 4 H
C25P 0.2750(16) 0.0815(9) 0.731(3) 0.120(9) Uani d PD 0.423(9) A 4 C
H25P 0.2154 0.1006 0.7620 0.144 Uiso calc PR 0.423(9) A 4 H
C26P 0.308(3) 0.0501(12) 0.870(4) 0.148(14) Uani d PD 0.423(9) A 4 C
H26P 0.2732 0.0484 0.9967 0.178 Uiso calc PR 0.423(9) A 4 H
C27P 0.395(3) 0.0202(11) 0.819(4) 0.126(10) Uani d PDU 0.423(9) A 4 C
H27P 0.4160 -0.0021 0.9116 0.151 Uiso calc PR 0.423(9) 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 0.148(11) 0.063(4) 0.091(5) 0.034(6) -0.055(7) -0.024(4)
C1R 0.130(15) 0.049(6) 0.056(7) 0.008(7) -0.027(8) -0.005(5)
C2R 0.149(10) 0.081(6) 0.071(6) 0.018(7) 0.011(7) 0.022(5)
C3R 0.071(7) 0.118(14) 0.128(10) 0.001(7) 0.025(7) 0.032(10)
C4R 0.105(10) 0.080(8) 0.098(11) -0.013(7) -0.042(8) 0.036(8)
C5R 0.112(12) 0.042(4) 0.051(5) 0.024(7) -0.009(6) -0.003(4)
C6R 0.189(13) 0.051(7) 0.073(7) 0.020(8) 0.002(7) -0.019(6)
C7R 0.124(10) 0.041(5) 0.110(10) 0.010(6) -0.017(7) -0.003(6)
C8R 0.127(11) 0.068(7) 0.174(13) -0.016(8) -0.036(10) 0.046(8)
C9R 0.118(9) 0.048(5) 0.125(12) 0.017(5) -0.033(9) 0.005(6)
C10R 0.060(6) 0.038(4) 0.074(6) 0.019(4) 0.003(5) -0.002(4)
C11R 0.086(8) 0.037(4) 0.057(6) 0.011(4) 0.005(5) -0.002(4)
C12R 0.074(10) 0.065(7) 0.076(10) 0.017(7) -0.020(8) 0.017(6)
C13R 0.110(9) 0.036(5) 0.048(5) 0.004(5) 0.023(6) -0.006(4)
C14R 0.095(10) 0.030(5) 0.064(9) 0.014(5) 0.002(7) 0.001(4)
C15R 0.042(4) 0.045(4) 0.041(4) 0.005(3) 0.004(3) -0.003(3)
C16R 0.063(7) 0.028(4) 0.044(4) 0.004(3) -0.004(4) 0.004(3)
C17R 0.060(7) 0.040(6) 0.071(7) 0.016(4) 0.000(5) 0.006(5)
C18R 0.038(5) 0.047(6) 0.096(9) 0.002(4) -0.016(5) 0.030(6)
C19R 0.087(9) 0.096(8) 0.182(13) 0.019(8) 0.034(9) -0.005(9)
O2R 0.105(8) 0.054(5) 0.069(7) 0.002(5) -0.012(5) 0.018(4)
O3R 0.117(10) 0.053(6) 0.048(6) 0.041(6) -0.003(6) -0.001(5)
O1P 0.135(15) 0.113(10) 0.165(13) 0.002(10) -0.061(11) -0.024(9)
C1P 0.109(18) 0.064(12) 0.13(2) 0.014(11) -0.034(14) 0.025(12)
C2P 0.142(12) 0.063(7) 0.061(6) 0.032(8) 0.000(7) 0.017(5)
C3P 0.076(9) 0.088(12) 0.132(14) 0.011(8) 0.005(10) 0.047(11)
C4P 0.073(10) 0.072(10) 0.085(11) -0.003(7) -0.031(8) 0.002(8)
C5P 0.090(11) 0.10(2) 0.067(9) 0.032(10) 0.005(8) -0.002(10)
C6P 0.25(2) 0.056(13) 0.12(2) 0.020(15) 0.008(18) -0.001(11)
C7P 0.14(2) 0.052(9) 0.16(2) 0.026(11) 0.025(17) 0.013(11)
C8P 0.146(17) 0.119(15) 0.189(19) -0.018(14) -0.011(15) 0.056(15)
C9P 0.135(15) 0.104(14) 0.089(11) 0.015(11) 0.001(10) 0.024(9)
C10P 0.052(10) 0.097(12) 0.087(10) 0.009(7) 0.016(7) -0.015(8)
C11P 0.071(10) 0.090(12) 0.120(14) 0.025(9) -0.040(9) 0.009(10)
C12P 0.070(10) 0.028(5) 0.040(8) 0.001(6) 0.010(7) -0.001(5)
C13P 0.061(7) 0.034(6) 0.065(8) 0.000(5) -0.002(6) 0.025(5)
C14P 0.064(10) 0.039(8) 0.046(9) 0.011(6) 0.025(7) 0.002(5)
C15P 0.047(6) 0.046(5) 0.046(6) 0.008(4) -0.009(4) 0.010(4)
C16P 0.046(8) 0.112(15) 0.045(7) -0.003(7) 0.014(6) -0.005(7)
C17P 0.054(8) 0.060(9) 0.063(9) 0.017(6) 0.005(7) -0.006(7)
C18P 0.038(5) 0.037(5) 0.029(4) 0.006(3) 0.005(3) -0.011(4)
C19P 0.088(12) 0.126(15) 0.194(17) 0.021(12) 0.038(12) 0.012(14)
O2P 0.133(12) 0.072(8) 0.038(7) 0.047(7) 0.010(7) 0.016(5)
O3P 0.063(9) 0.056(10) 0.107(15) 0.018(8) 0.005(8) -0.010(9)
N1R 0.079(7) 0.051(5) 0.053(10) 0.020(5) -0.010(5) 0.011(6)
C20R 0.08(2) 0.077(15) 0.060(13) 0.010(12) -0.005(12) 0.009(10)
C21R 0.124(14) 0.060(7) 0.089(10) -0.001(8) -0.012(8) -0.032(8)
C22R 0.081(12) 0.064(11) 0.066(7) 0.003(8) -0.008(7) 0.008(7)
C23R 0.067(7) 0.076(8) 0.084(8) 0.001(6) 0.010(6) 0.020(6)
C24R 0.059(7) 0.071(6) 0.150(13) 0.017(6) -0.021(9) 0.003(7)
C25R 0.064(10) 0.125(13) 0.094(11) 0.011(9) 0.007(8) -0.002(10)
C26R 0.078(9) 0.153(15) 0.081(8) 0.002(9) 0.022(7) 0.011(9)
C27R 0.075(8) 0.099(8) 0.079(7) 0.007(6) 0.017(6) 0.017(6)
N1P 0.048(6) 0.055(8) 0.024(5) 0.012(5) -0.003(4) 0.010(5)
C20P 0.09(3) 0.029(11) 0.10(3) -0.005(13) 0.018(19) 0.007(12)
C21P 0.077(11) 0.103(17) 0.14(2) -0.007(10) -0.043(11) 0.054(14)
C22P 0.039(10) 0.08(2) 0.101(14) -0.008(10) 0.015(9) 0.009(12)
C23P 0.086(13) 0.080(12) 0.130(19) 0.016(10) 0.012(14) 0.023(13)
C24P 0.065(12) 0.121(15) 0.17(2) 0.001(10) 0.003(13) -0.014(15)
C25P 0.056(9) 0.152(18) 0.15(2) 0.042(11) -0.028(15) -0.019(19)
C26P 0.100(17) 0.20(3) 0.14(2) 0.04(2) 0.016(15) 0.09(2)
C27P 0.12(2) 0.13(2) 0.123(19) -0.010(16) -0.037(16) 0.011(15)
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 . . 108.1(12) ?
C9R C1R C10R . . 111.9(9) ?
C2R C1R C10R . . 108.6(9) ?
C3R C2R C1R . . 110.6(8) ?
C2R C3R C4R . . 108.3(10) ?
C2R C3R C8R . . 109.3(11) ?
C4R C3R C8R . . 110.0(10) ?
C5R C4R C3R . . 109.2(9) ?
C4R C5R C10R . . 109.4(11) ?
C4R C5R C6R . . 110.9(11) ?
C10R C5R C6R . . 107.4(10) ?
C7R C6R C5R . . 110.6(10) ?
C9R C7R C8R . . 110.5(12) ?
C9R C7R C6R . . 108.9(11) ?
C8R C7R C6R . . 108.1(11) ?
C7R C8R C3R . . 110.6(10) ?
C7R C9R C1R . . 110.2(9) ?
C11R C10R C19R . . 105.4(11) ?
C11R C10R C5R . . 112.2(9) ?
C19R C10R C5R . . 111.7(11) ?
C11R C10R C1R . . 110.0(8) ?
C19R C10R C1R . . 109.8(12) ?
C5R C10R C1R . . 107.6(9) ?
O1R C11R C12R . . 115.1(6) ?
O1R C11R C10R . . 116.6(7) ?
C12R C11R C10R . . 127.4(6) ?
C17R C12R C13R . . 118.7(4) ?
C17R C12R C11R . . 125.6(7) ?
C13R C12R C11R . . 115.6(6) ?
C14R C13R C12R . . 121.0(5) ?
C13R C14R C15R . . 120.9(5) ?
C14R C15R C16R . . 118.0(5) ?
C14R C15R C18R . . 120.0(7) ?
C16R C15R C18R . . 121.8(6) ?
C17R C16R C15R . . 121.2(4) ?
C12R C17R C16R . . 119.8(5) ?
O2R C18R O3R . . 124.5(9) ?
O2R C18R C15R . . 118.5(9) ?
O3R C18R C15R . . 116.4(9) ?
C9P C1P C2P . . 120.3(10) ?
C9P C1P C10P . . 120.1(10) ?
C2P C1P C10P . . 86.1(6) ?
C3P C2P C11P . . 110.9(10) ?
C3P C2P C1P . . 110.7(10) ?
C11P C2P C1P . . 85.9(7) ?
C2P C3P C4P . . 112.2(12) ?
C2P C3P C8P . . 106.4(14) ?
C4P C3P C8P . . 111.1(16) ?
C3P C4P C5P . . 103.6(12) ?
C4P C5P C10P . . 110.3(13) ?
C4P C5P C6P . . 105.8(9) ?
C10P C5P C6P . . 113.1(14) ?
C7P C6P C5P . . 109.4(12) ?
C9P C7P C8P . . 105.2(12) ?
C9P C7P C6P . . 107.1(16) ?
C8P C7P C6P . . 114.4(11) ?
C3P C8P C7P . . 110.8(12) ?
C7P C9P C1P . . 107.2(11) ?
C19P C10P C1P . . 118.1(14) ?
C19P C10P C5P . . 113.6(10) ?
C1P C10P C5P . . 107.3(12) ?
C19P C10P C11P . . 120.0(16) ?
C1P C10P C11P . . 83.6(6) ?
C5P C10P C11P . . 110.3(11) ?
O1P C11P C12P . . 102.2(10) ?
O1P C11P C2P . . 105.0(12) ?
C12P C11P C2P . . 126.4(6) ?
O1P C11P C10P . . 107.5(12) ?
C12P C11P C10P . . 126.9(6) ?
C2P C11P C10P . . 86.7(5) ?
C13P C12P C17P . . 117.6(4) ?
C13P C12P C11P . . 120.7(5) ?
C17P C12P C11P . . 121.6(6) ?
C12P C13P C14P . . 121.5(5) ?
C13P C14P C15P . . 120.6(5) ?
C14P C15P C16P . . 117.5(4) ?
C14P C15P C18P . . 121.3(6) ?
C16P C15P C18P . . 121.1(5) ?
C17P C16P C15P . . 120.9(5) ?
C16P C17P C12P . . 121.7(5) ?
O2P C18P O3P . . 122.6(11) ?
O2P C18P C15P . . 118.1(8) ?
O3P C18P C15P . . 118.4(8) ?
N1R C20R C22R . . 108.1(12) ?
N1R C20R C21R . . 105.1(13) ?
C22R C20R C21R . . 112.9(10) ?
C23R C22R C27R . . 118.1(6) ?
C23R C22R C20R . . 121.8(7) ?
C27R C22R C20R . . 120.1(7) ?
C22R C23R C24R . . 120.3(7) ?
C25R C24R C23R . . 119.1(7) ?
C24R C25R C26R . . 122.4(7) ?
C25R C26R C27R . . 119.0(7) ?
C26R C27R C22R . . 121.0(7) ?
N1P C20P C22P . . 114.9(14) ?
N1P C20P C21P . . 109.2(17) ?
C22P C20P C21P . . 115.2(15) ?
C27P C22P C23P . . 119.0(7) ?
C27P C22P C20P . . 120.5(8) ?
C23P C22P C20P . . 120.5(8) ?
C24P C23P C22P . . 120.7(7) ?
C25P C24P C23P . . 119.2(8) ?
C26P C25P C24P . . 121.3(7) ?
C25P C26P C27P . . 119.3(8) ?
C22P C27P C26P . . 120.4(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 . 1.250(8) ?
C1R C9R . 1.513(13) ?
C1R C2R . 1.514(14) ?
C1R C10R . 1.540(12) ?
C2R C3R . 1.499(9) ?
C3R C4R . 1.521(10) ?
C3R C8R . 1.527(15) ?
C4R C5R . 1.501(9) ?
C5R C10R . 1.533(12) ?
C5R C6R . 1.560(13) ?
C6R C7R . 1.510(14) ?
C7R C9R . 1.491(9) ?
C7R C8R . 1.491(14) ?
C10R C11R . 1.508(8) ?
C10R C19R . 1.512(13) ?
C11R C12R . 1.507(4) ?
C12R C17R . 1.379(7) ?
C12R C13R . 1.382(9) ?
C13R C14R . 1.368(8) ?
C14R C15R . 1.380(7) ?
C15R C16R . 1.386(7) ?
C15R C18R . 1.505(8) ?
C16R C17R . 1.384(7) ?
C18R O2R . 1.249(10) ?
C18R O3R . 1.268(11) ?
O1P C11P . 1.469(15) ?
C1P C9P . 1.507(10) ?
C1P C2P . 1.528(10) ?
C1P C10P . 1.547(10) ?
C2P C3P . 1.495(15) ?
C2P C11P . 1.505(8) ?
C3P C4P . 1.497(10) ?
C3P C8P . 1.514(17) ?
C4P C5P . 1.524(10) ?
C5P C10P . 1.551(10) ?
C5P C6P . 1.555(10) ?
C6P C7P . 1.532(16) ?
C7P C9P . 1.485(10) ?
C7P C8P . 1.527(16) ?
C10P C19P . 1.480(13) ?
C10P C11P . 1.553(5) ?
C11P C12P . 1.503(6) ?
C12P C13P . 1.371(7) ?
C12P C17P . 1.385(7) ?
C13P C14P . 1.385(7) ?
C14P C15P . 1.389(7) ?
C15P C16P . 1.396(7) ?
C15P C18P . 1.483(7) ?
C16P C17P . 1.363(7) ?
C18P O2P . 1.256(5) ?
C18P O3P . 1.261(8) ?
N1R C20R . 1.489(14) ?
C20R C22R . 1.502(9) ?
C20R C21R . 1.540(9) ?
C22R C23R . 1.381(8) ?
C22R C27R . 1.383(8) ?
C23R C24R . 1.401(8) ?
C24R C25R . 1.328(9) ?
C25R C26R . 1.360(9) ?
C26R C27R . 1.370(8) ?
N1P C20P . 1.475(16) ?
C20P C22P . 1.494(10) ?
C20P C21P . 1.520(16) ?
C22P C27P . 1.366(8) ?
C22P C23P . 1.390(8) ?
C23P C24P . 1.375(8) ?
C24P C25P . 1.373(9) ?
C25P C26P . 1.356(9) ?
C26P C27P . 1.399(9) ?