#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100351.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_2100351
_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                 11.7570(11)
_cell_length_b                 29.752(2)
_cell_length_c                 6.5547(5)
_cell_measurement_reflns_used  2655
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    21
_cell_measurement_theta_min    6
_cell_volume                   2292.8(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 0.0514
_diffrn_reflns_av_sigmaI/netI  0.0451
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_h_min     -12
_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          10720
_diffrn_reflns_theta_full      25.00
_diffrn_reflns_theta_max       25.00
_diffrn_reflns_theta_min       5.98
_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 0.9845
_exptl_absorpt_correction_T_min 0.9575
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.215
_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       0.185
_refine_diff_density_min       -0.173
_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     0.032(5)
_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       3969
_refine_ls_number_restraints   342
_refine_ls_restrained_S_all    1.074
_refine_ls_R_factor_all        0.0782
_refine_ls_R_factor_gt         0.0641
_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^)+(0.0410P)^2^+1.2135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1304
_refine_ls_wR_factor_ref       0.1381
_reflns_number_gt              3349
_reflns_number_total           3969
_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 0.4156(4) 0.20936(10) 0.4836(5) 0.0839(11) Uani d PDU 0.956(5) A 1 O
C1R 0.4124(4) 0.30122(13) 0.5260(6) 0.0661(12) Uani d PDU 0.956(5) A 1 C
H1R 0.3634 0.2884 0.4200 0.079 Uiso calc PR 0.956(5) A 1 H
C2R 0.5327(4) 0.30361(14) 0.4470(5) 0.0855(15) Uani d PDU 0.956(5) A 1 C
H2AR 0.5350 0.3216 0.3235 0.103 Uiso calc PR 0.956(5) A 1 H
H2BR 0.5596 0.2736 0.4143 0.103 Uiso calc PR 0.956(5) A 1 H
C3R 0.6087(4) 0.32454(15) 0.6081(7) 0.0896(15) Uani d PDU 0.956(5) A 1 C
H3R 0.6868 0.3266 0.5569 0.107 Uiso calc PR 0.956(5) A 1 H
C4R 0.6055(3) 0.29529(14) 0.7978(8) 0.0742(13) Uani d PD 0.956(5) A 1 C
H4AR 0.6347 0.2656 0.7659 0.089 Uiso calc PR 0.956(5) A 1 H
H4BR 0.6536 0.3083 0.9026 0.089 Uiso calc PR 0.956(5) A 1 H
C5R 0.4860(4) 0.29153(11) 0.8752(5) 0.0525(9) Uani d PDU 0.956(5) A 1 C
H5R 0.4853 0.2729 0.9985 0.063 Uiso calc PR 0.956(5) A 1 H
C6R 0.4440(5) 0.33871(13) 0.9286(6) 0.0776(14) Uani d PDU 0.956(5) A 1 C
H6AR 0.3675 0.3370 0.9834 0.093 Uiso calc PR 0.956(5) A 1 H
H6BR 0.4929 0.3517 1.0321 0.093 Uiso calc PR 0.956(5) A 1 H
C7R 0.4445(4) 0.36842(11) 0.7394(7) 0.0695(12) Uani d PDU 0.956(5) A 1 C
H7R 0.4160 0.3984 0.7744 0.083 Uiso calc PR 0.956(5) A 1 H
C8R 0.5641(4) 0.37195(14) 0.6626(9) 0.0946(16) Uani d PDU 0.956(5) A 1 C
H8AR 0.6121 0.3853 0.7667 0.114 Uiso calc PR 0.956(5) A 1 H
H8BR 0.5664 0.3911 0.5429 0.114 Uiso calc PR 0.956(5) A 1 H
C9R 0.3712(4) 0.34811(12) 0.5769(7) 0.0753(14) Uani d PDU 0.956(5) A 1 C
H9AR 0.3737 0.3667 0.4555 0.090 Uiso calc PR 0.956(5) A 1 H
H9BR 0.2931 0.3468 0.6238 0.090 Uiso calc PR 0.956(5) A 1 H
C10R 0.4093(3) 0.27033(10) 0.7158(5) 0.0469(8) Uani d PDU 0.956(5) A 1 C
C11R 0.4422(3) 0.22277(11) 0.6535(5) 0.0511(9) Uani d PDU 0.956(5) A 1 C
C12R 0.5032(3) 0.18959(10) 0.7881(5) 0.0457(8) Uani d PDU 0.956(5) A 1 C
C13R 0.5843(3) 0.16323(12) 0.6947(5) 0.0473(9) Uani d PDU 0.956(5) A 1 C
H13R 0.6041 0.1689 0.5597 0.057 Uiso calc PR 0.956(5) A 1 H
C14R 0.6363(3) 0.12879(11) 0.7973(5) 0.0454(9) Uani d PDU 0.956(5) A 1 C
H14R 0.6917 0.1117 0.7322 0.054 Uiso calc PR 0.956(5) A 1 H
C15R 0.6069(3) 0.11923(10) 0.9976(5) 0.0365(8) Uani d PDU 0.956(5) A 1 C
C16R 0.5297(3) 0.14692(11) 1.0936(5) 0.0441(8) Uani d PDU 0.956(5) A 1 C
H16R 0.5120 0.1419 1.2300 0.053 Uiso calc PR 0.956(5) A 1 H
C17R 0.4779(3) 0.18199(11) 0.9910(5) 0.0484(9) Uani d PDU 0.956(5) A 1 C
H17R 0.4263 0.2004 1.0584 0.058 Uiso calc PR 0.956(5) A 1 H
C18R 0.6573(3) 0.07966(13) 1.1061(5) 0.0401(8) Uani d PDU 0.956(5) A 1 C
C19R 0.2867(4) 0.26441(17) 0.7937(11) 0.108(2) Uani d PDU 0.956(5) A 1 C
H19A 0.2587 0.2927 0.8434 0.161 Uiso calc PR 0.956(5) A 1 H
H19B 0.2858 0.2427 0.9022 0.161 Uiso calc PR 0.956(5) A 1 H
H19C 0.2392 0.2541 0.6842 0.161 Uiso calc PR 0.956(5) A 1 H
O2R 0.6539(3) 0.07858(12) 1.2952(4) 0.0586(9) Uani d PD 0.956(5) A 1 O
O3R 0.7002(5) 0.04917(17) 0.9953(6) 0.0568(13) Uani d PD 0.956(5) A 1 O
O1P 0.387(6) 0.2149(18) 0.461(9) 0.083(11) Uiso d PDU 0.044(5) A 2 O
HO1P 0.4295 0.1985 0.3955 0.125 Uiso calc PR 0.044(5) A 2 H
C1P 0.405(4) 0.2980(14) 0.515(7) 0.061(11) Uiso d PDU 0.044(5) A 2 C
H1P 0.3601 0.2852 0.4026 0.073 Uiso calc PR 0.044(5) A 2 H
C2P 0.518(4) 0.2731(12) 0.531(6) 0.14(2) Uiso d PDU 0.044(5) A 2 C
H2P 0.5515 0.2650 0.3992 0.168 Uiso calc PR 0.044(5) A 2 H
C3P 0.598(4) 0.2979(16) 0.667(8) 0.065(17) Uiso d PDU 0.044(5) A 2 C
H3P 0.6753 0.2868 0.6434 0.079 Uiso calc PR 0.044(5) A 2 H
C4P 0.565(4) 0.2892(19) 0.886(7) 0.05(2) Uiso d PD 0.044(5) A 2 C
H4AP 0.6061 0.3092 0.9769 0.057 Uiso calc PR 0.044(5) A 2 H
H4BP 0.5815 0.2584 0.9239 0.057 Uiso calc PR 0.044(5) A 2 H
C5P 0.438(4) 0.2985(16) 0.893(7) 0.07(2) Uiso d PDU 0.044(5) A 2 C
H5P 0.4069 0.2886 1.0247 0.080 Uiso calc PR 0.044(5) A 2 H
C6P 0.424(5) 0.3502(16) 0.873(9) 0.049(17) Uiso d PDU 0.044(5) A 2 C
H6AP 0.3441 0.3581 0.8785 0.059 Uiso calc PR 0.044(5) A 2 H
H6BP 0.4623 0.3650 0.9861 0.059 Uiso calc PR 0.044(5) A 2 H
C7P 0.476(5) 0.3662(14) 0.670(10) 0.09(2) Uiso d PDU 0.044(5) A 2 C
H7P 0.4762 0.3991 0.6660 0.104 Uiso calc PR 0.044(5) A 2 H
C8P 0.595(4) 0.3483(16) 0.629(10) 0.072(19) Uiso d PDU 0.044(5) A 2 C
H8AP 0.6162 0.3546 0.4887 0.086 Uiso calc PR 0.044(5) A 2 H
H8BP 0.6491 0.3632 0.7177 0.086 Uiso calc PR 0.044(5) A 2 H
C9P 0.402(5) 0.3485(15) 0.502(9) 0.09(2) Uiso d PDU 0.044(5) A 2 C
H9AP 0.4306 0.3585 0.3711 0.109 Uiso calc PR 0.044(5) A 2 H
H9BP 0.3248 0.3593 0.5183 0.109 Uiso calc PR 0.044(5) A 2 H
C10P 0.374(3) 0.2740(12) 0.717(7) 0.036(11) Uiso d PDU 0.044(5) A 2 C
C11P 0.450(4) 0.2356(11) 0.629(6) 0.09(2) Uiso d PDU 0.044(5) A 2 C
C12P 0.500(3) 0.1973(11) 0.750(5) 0.026(10) Uiso d PDU 0.044(5) A 2 C
C13P 0.591(5) 0.1738(17) 0.674(8) 0.042(18) Uiso d PDU 0.044(5) A 2 C
H13P 0.6217 0.1817 0.5481 0.050 Uiso calc PR 0.044(5) A 2 H
C14P 0.639(5) 0.1387(19) 0.783(9) 0.036(11) Uiso d PDU 0.044(5) A 2 C
H14P 0.7012 0.1235 0.7290 0.044 Uiso calc PR 0.044(5) A 2 H
C15P 0.595(5) 0.1258(15) 0.971(7) 0.038(18) Uiso d PDU 0.044(5) A 2 C
C16P 0.502(5) 0.1497(19) 1.046(7) 0.028(16) Uiso d PDU 0.044(5) A 2 C
H16P 0.4709 0.1418 1.1712 0.034 Uiso calc PR 0.044(5) A 2 H
C17P 0.457(4) 0.1847(18) 0.937(6) 0.045(19) Uiso d PDU 0.044(5) A 2 C
H17P 0.3956 0.2004 0.9909 0.054 Uiso calc PR 0.044(5) A 2 H
C18P 0.646(6) 0.0882(18) 1.085(7) 0.05(2) Uiso d PDU 0.044(5) A 2 C
C19P 0.251(3) 0.2661(19) 0.762(12) 0.09(2) Uiso d PDU 0.044(5) A 2 C
H19D 0.2440 0.2527 0.8945 0.131 Uiso calc PR 0.044(5) A 2 H
H19E 0.2199 0.2464 0.6610 0.131 Uiso calc PR 0.044(5) A 2 H
H19F 0.2115 0.2943 0.7598 0.131 Uiso calc PR 0.044(5) A 2 H
O2P 0.654(6) 0.0910(19) 1.276(7) 0.032(18) Uiso d PD 0.044(5) A 2 O
O3P 0.704(9) 0.059(2) 0.987(10) 0.04(3) Uiso d PD 0.044(5) A 2 O
N1R 0.6514(2) 0.01673(10) 0.6050(5) 0.0448(7) Uani d PDU 0.956(5) A 3 N
H1NR 0.7025 -0.0012 0.5465 0.067 Uiso calc PR 0.956(5) A 3 H
H2NR 0.6731 0.0230 0.7319 0.067 Uiso calc PR 0.956(5) A 3 H
H3NR 0.6457 0.0421 0.5340 0.067 Uiso calc PR 0.956(5) A 3 H
C20R 0.5396(3) -0.00611(11) 0.6093(6) 0.0538(10) Uani d PDU 0.956(5) A 3 C
H20R 0.5448 -0.0308 0.7076 0.065 Uiso calc PR 0.956(5) A 3 H
C21R 0.5181(4) -0.02673(15) 0.3988(7) 0.0789(13) Uani d PDU 0.956(5) A 3 C
H21A 0.5825 -0.0446 0.3595 0.118 Uiso calc PR 0.956(5) A 3 H
H21B 0.5069 -0.0032 0.3007 0.118 Uiso calc PR 0.956(5) A 3 H
H21C 0.4515 -0.0454 0.4040 0.118 Uiso calc PR 0.956(5) A 3 H
C22R 0.4485(3) 0.02501(11) 0.6811(6) 0.0541(9) Uani d PDU 0.956(5) A 3 C
C23R 0.4181(3) 0.06281(12) 0.5744(8) 0.0745(13) Uani d PDU 0.956(5) A 3 C
H23R 0.4526 0.0689 0.4498 0.089 Uiso calc PR 0.956(5) A 3 H
C24R 0.3363(4) 0.09211(15) 0.6504(10) 0.102(2) Uani d PDU 0.956(5) A 3 C
H24R 0.3176 0.1180 0.5786 0.122 Uiso calc PR 0.956(5) A 3 H
C25R 0.2848(4) 0.0828(2) 0.8274(11) 0.113(2) Uani d PD 0.956(5) A 3 C
H25R 0.2296 0.1023 0.8768 0.135 Uiso calc PR 0.956(5) A 3 H
C26R 0.3109(4) 0.0457(2) 0.9355(8) 0.109(2) Uani d PDU 0.956(5) A 3 C
H26R 0.2735 0.0397 1.0575 0.131 Uiso calc PR 0.956(5) A 3 H
C27R 0.3937(4) 0.01682(17) 0.8638(7) 0.0791(13) Uani d PD 0.956(5) A 3 C
H27R 0.4128 -0.0085 0.9396 0.095 Uiso calc PR 0.956(5) A 3 H
N1P 0.640(4) 0.000(2) 0.619(11) 0.042(11) Uiso d PDU 0.044(5) A 4 N
H1NP 0.6882 -0.0216 0.5801 0.063 Uiso calc PR 0.044(5) A 4 H
H2NP 0.6393 0.0015 0.7546 0.063 Uiso calc PR 0.044(5) A 4 H
H3NP 0.6619 0.0260 0.5673 0.063 Uiso calc PR 0.044(5) A 4 H
C20P 0.524(4) -0.0112(17) 0.545(9) 0.044(11) Uiso d PDU 0.044(5) A 4 C
H20P 0.4997 -0.0394 0.6077 0.053 Uiso calc PR 0.044(5) A 4 H
C21P 0.530(8) -0.018(4) 0.316(10) 0.084(12) Uiso d PDU 0.044(5) A 4 C
H21D 0.5947 -0.0363 0.2836 0.126 Uiso calc PR 0.044(5) A 4 H
H21E 0.5377 0.0107 0.2503 0.126 Uiso calc PR 0.044(5) A 4 H
H21F 0.4619 -0.0324 0.2701 0.126 Uiso calc PR 0.044(5) A 4 H
C22P 0.442(3) 0.0250(13) 0.603(7) 0.046(11) Uiso d PDU 0.044(5) A 4 C
C23P 0.398(4) 0.0531(18) 0.454(7) 0.046(15) Uiso d PDU 0.044(5) A 4 C
H23P 0.4191 0.0491 0.3189 0.055 Uiso calc PR 0.044(5) A 4 H
C24P 0.323(5) 0.087(2) 0.504(9) 0.072(18) Uiso d PDU 0.044(5) A 4 C
H24P 0.2948 0.1060 0.4044 0.086 Uiso calc PR 0.044(5) A 4 H
C25P 0.290(5) 0.092(2) 0.704(9) 0.06(3) Uiso d PD 0.044(5) A 4 C
H25P 0.2383 0.1143 0.7384 0.074 Uiso calc PR 0.044(5) A 4 H
C26P 0.332(7) 0.065(3) 0.853(7) 0.09(2) Uiso d PDU 0.044(5) A 4 C
H26P 0.3086 0.0683 0.9877 0.108 Uiso calc PR 0.044(5) A 4 H
C27P 0.411(6) 0.031(2) 0.802(6) 0.06(3) Uiso d PD 0.044(5) A 4 C
H27P 0.4416 0.0132 0.9031 0.075 Uiso calc PR 0.044(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
O1R 0.130(3) 0.0559(16) 0.0653(17) 0.0240(17) -0.0373(18) -0.0176(14)
C1R 0.092(3) 0.047(2) 0.059(2) 0.0165(19) -0.036(2) -0.0054(17)
C2R 0.134(4) 0.067(3) 0.055(2) 0.018(3) 0.028(2) 0.0191(19)
C3R 0.071(3) 0.061(3) 0.137(4) -0.007(2) 0.022(3) 0.023(3)
C4R 0.065(2) 0.056(2) 0.102(4) -0.0031(19) -0.033(3) 0.011(2)
C5R 0.080(3) 0.0386(17) 0.0392(17) 0.0065(17) -0.0083(17) -0.0027(14)
C6R 0.138(4) 0.040(2) 0.055(2) 0.010(2) -0.011(3) -0.0086(18)
C7R 0.099(3) 0.0346(17) 0.075(3) 0.0123(19) -0.016(2) -0.0079(18)
C8R 0.101(4) 0.049(2) 0.134(4) -0.009(2) -0.026(3) 0.027(3)
C9R 0.097(3) 0.0418(19) 0.087(3) 0.019(2) -0.035(3) 0.002(2)
C10R 0.0456(19) 0.0373(16) 0.0577(19) 0.0087(14) -0.0041(17) -0.0083(15)
C11R 0.067(2) 0.0370(17) 0.0496(18) 0.0094(15) -0.0050(16) -0.0055(15)
C12R 0.063(2) 0.0320(15) 0.0419(18) 0.0041(14) -0.0049(16) 0.0007(14)
C13R 0.069(2) 0.0367(17) 0.0363(16) 0.0056(17) 0.0100(16) 0.0028(15)
C14R 0.0571(19) 0.0349(18) 0.0441(17) 0.0065(16) 0.0112(15) 0.0031(15)
C15R 0.0435(17) 0.0314(15) 0.0347(15) 0.0028(13) 0.0001(14) 0.0015(13)
C16R 0.058(2) 0.0396(17) 0.0347(16) 0.0036(15) 0.0052(18) -0.0014(14)
C17R 0.061(2) 0.0355(17) 0.0490(18) 0.0149(16) 0.0064(19) -0.0047(16)
C18R 0.0461(18) 0.0335(16) 0.0408(18) -0.0017(14) -0.0024(14) 0.0039(15)
C19R 0.065(3) 0.071(3) 0.186(6) 0.004(2) 0.034(4) -0.015(4)
O2R 0.090(2) 0.0442(18) 0.0416(15) 0.0091(17) 0.0014(13) 0.0102(13)
O3R 0.078(2) 0.046(2) 0.0465(17) 0.025(2) -0.0050(12) -0.0019(14)
N1R 0.0554(16) 0.0378(16) 0.0412(14) 0.0145(13) -0.0015(12) 0.0024(14)
C20R 0.067(2) 0.0365(17) 0.058(2) 0.0047(16) 0.0024(19) 0.0031(17)
C21R 0.089(3) 0.065(3) 0.083(3) -0.007(2) -0.006(3) -0.020(2)
C22R 0.0534(19) 0.0490(19) 0.060(2) -0.0077(15) 0.0061(18) -0.0051(17)
C23R 0.061(2) 0.051(2) 0.111(4) 0.0091(18) 0.017(2) 0.021(2)
C24R 0.056(3) 0.066(3) 0.184(7) 0.009(2) 0.007(4) 0.016(3)
C25R 0.063(3) 0.108(5) 0.168(7) 0.005(3) 0.028(4) -0.033(5)
C26R 0.073(3) 0.151(6) 0.103(4) -0.007(4) 0.028(3) -0.026(4)
C27R 0.068(3) 0.095(3) 0.074(3) -0.008(3) 0.011(2) 0.004(3)
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
C2R C1R C9R . . 109.4(4) ?
C2R C1R C10R . . 109.1(3) ?
C9R C1R C10R . . 111.3(3) ?
C1R C2R C3R . . 109.4(3) ?
C2R C3R C4R . . 108.7(3) ?
C2R C3R C8R . . 109.6(4) ?
C4R C3R C8R . . 109.0(4) ?
C5R C4R C3R . . 110.0(3) ?
C4R C5R C10R . . 110.8(3) ?
C4R C5R C6R . . 108.2(3) ?
C10R C5R C6R . . 110.4(3) ?
C7R C6R C5R . . 110.2(3) ?
C8R C7R C9R . . 109.2(4) ?
C8R C7R C6R . . 108.5(4) ?
C9R C7R C6R . . 110.0(3) ?
C7R C8R C3R . . 109.4(3) ?
C7R C9R C1R . . 110.2(3) ?
C5R C10R C11R . . 114.8(3) ?
C5R C10R C19R . . 112.1(4) ?
C11R C10R C19R . . 102.7(3) ?
C5R C10R C1R . . 107.0(3) ?
C11R C10R C1R . . 109.3(3) ?
C19R C10R C1R . . 110.9(4) ?
O1R C11R C12R . . 116.2(3) ?
O1R C11R C10R . . 118.8(3) ?
C12R C11R C10R . . 125.0(3) ?
C13R C12R C17R . . 118.9(3) ?
C13R C12R C11R . . 116.2(3) ?
C17R C12R C11R . . 124.7(3) ?
C14R C13R C12R . . 121.1(2) ?
C13R C14R C15R . . 120.5(2) ?
C16R C15R C14R . . 118.3(3) ?
C16R C15R C18R . . 120.9(3) ?
C14R C15R C18R . . 120.8(2) ?
C15R C16R C17R . . 121.3(2) ?
C12R C17R C16R . . 119.8(2) ?
O2R C18R O3R . . 124.6(4) ?
O2R C18R C15R . . 118.8(3) ?
O3R C18R C15R . . 116.6(3) ?
C9P C1P C2P . . 120.4(11) ?
C9P C1P C10P . . 119.9(11) ?
C2P C1P C10P . . 85.5(7) ?
C3P C2P C11P . . 116.7(19) ?
C3P C2P C1P . . 110.6(16) ?
C11P C2P C1P . . 85.6(9) ?
C2P C3P C4P . . 109(2) ?
C2P C3P C8P . . 112(2) ?
C4P C3P C8P . . 108(2) ?
C3P C4P C5P . . 104.4(17) ?
C4P C5P C6P . . 106.1(9) ?
C4P C5P C10P . . 111(2) ?
C6P C5P C10P . . 111(2) ?
C7P C6P C5P . . 109.8(18) ?
C9P C7P C8P . . 106.1(16) ?
C9P C7P C6P . . 107(2) ?
C8P C7P C6P . . 114(2) ?
C3P C8P C7P . . 109.6(18) ?
C7P C9P C1P . . 107.5(15) ?
C19P C10P C1P . . 118.0(15) ?
C19P C10P C5P . . 113.1(10) ?
C1P C10P C5P . . 107.8(15) ?
C19P C10P C11P . . 120.7(11) ?
C1P C10P C11P . . 83.4(9) ?
C5P C10P C11P . . 110(2) ?
O1P C11P C12P . . 106.1(19) ?
O1P C11P C2P . . 105(2) ?
C12P C11P C2P . . 124.7(9) ?
O1P C11P C10P . . 107(2) ?
C12P C11P C10P . . 125.4(9) ?
C2P C11P C10P . . 85.5(7) ?
C17P C12P C13P . . 118.1(5) ?
C17P C12P C11P . . 122.2(8) ?
C13P C12P C11P . . 119.7(8) ?
C12P C13P C14P . . 120.9(5) ?
C13P C14P C15P . . 121.0(5) ?
C14P C15P C16P . . 117.7(5) ?
C14P C15P C18P . . 121(2) ?
C16P C15P C18P . . 122(2) ?
C17P C16P C15P . . 120.4(5) ?
C16P C17P C12P . . 121.9(5) ?
O2P C18P O3P . . 121(3) ?
O2P C18P C15P . . 119.0(19) ?
O3P C18P C15P . . 118.2(19) ?
N1R C20R C22R . . 111.0(3) ?
N1R C20R C21R . . 108.3(3) ?
C22R C20R C21R . . 114.5(3) ?
C23R C22R C27R . . 117.7(3) ?
C23R C22R C20R . . 122.3(3) ?
C27R C22R C20R . . 119.9(3) ?
C22R C23R C24R . . 120.8(4) ?
C25R C24R C23R . . 119.6(4) ?
C24R C25R C26R . . 121.6(4) ?
C25R C26R C27R . . 119.5(4) ?
C22R C27R C26R . . 120.9(4) ?
N1P C20P C22P . . 111(3) ?
N1P C20P C21P . . 108(3) ?
C22P C20P C21P . . 112(3) ?
C27P C22P C23P . . 119.2(7) ?
C27P C22P C20P . . 121.1(13) ?
C23P C22P C20P . . 119.7(13) ?
C24P C23P C22P . . 120.8(8) ?
C25P C24P C23P . . 119.1(8) ?
C26P C25P C24P . . 121.2(8) ?
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 . 1.224(4) ?
C1R C2R . 1.508(6) ?
C1R C9R . 1.514(5) ?
C1R C10R . 1.547(5) ?
C2R C3R . 1.517(2) ?
C3R C4R . 1.519(6) ?
C3R C8R . 1.547(6) ?
C4R C5R . 1.499(5) ?
C5R C10R . 1.517(5) ?
C5R C6R . 1.528(5) ?
C6R C7R . 1.523(6) ?
C7R C8R . 1.497(6) ?
C7R C9R . 1.498(5) ?
C10R C11R . 1.523(4) ?
C10R C19R . 1.539(5) ?
C11R C12R . 1.506(4) ?
C12R C13R . 1.379(4) ?
C12R C17R . 1.381(4) ?
C13R C14R . 1.369(4) ?
C14R C15R . 1.387(4) ?
C15R C16R . 1.378(4) ?
C15R C18R . 1.497(5) ?
C16R C17R . 1.382(4) ?
C18R O2R . 1.241(4) ?
C18R O3R . 1.267(4) ?
O1P C11P . 1.462(18) ?
C1P C9P . 1.507(10) ?
C1P C2P . 1.529(10) ?
C1P C10P . 1.551(10) ?
C2P C3P . 1.483(18) ?
C2P C11P . 1.518(10) ?
C3P C4P . 1.509(10) ?
C3P C8P . 1.522(19) ?
C4P C5P . 1.527(10) ?
C5P C6P . 1.551(10) ?
C5P C10P . 1.557(10) ?
C6P C7P . 1.538(19) ?
C7P C9P . 1.494(10) ?
C7P C8P . 1.525(19) ?
C10P C19P . 1.488(13) ?
C10P C11P . 1.561(10) ?
C11P C12P . 1.509(7) ?
C12P C17P . 1.374(8) ?
C12P C13P . 1.378(8) ?
C13P C14P . 1.382(7) ?
C14P C15P . 1.388(8) ?
C15P C16P . 1.393(8) ?
C15P C18P . 1.476(16) ?
C16P C17P . 1.372(7) ?
C18P O2P . 1.254(10) ?
C18P O3P . 1.265(10) ?
N1R C20R . 1.479(4) ?
C20R C22R . 1.492(4) ?
C20R C21R . 1.531(5) ?
C22R C23R . 1.372(4) ?
C22R C27R . 1.382(5) ?
C23R C24R . 1.390(5) ?
C24R C25R . 1.338(6) ?
C25R C26R . 1.345(6) ?
C26R C27R . 1.382(5) ?
N1P C20P . 1.48(2) ?
C20P C22P . 1.498(14) ?
C20P C21P . 1.51(2) ?
C22P C27P . 1.365(9) ?
C22P C23P . 1.385(9) ?
C23P C24P . 1.375(9) ?
C24P C25P . 1.374(9) ?
C25P C26P . 1.358(9) ?
C26P C27P . 1.400(9) ?