#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100352.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_2100352
_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                 11.7903(11)
_cell_length_b                 29.728(2)
_cell_length_c                 6.5519(5)
_cell_measurement_reflns_used  2444
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    21
_cell_measurement_theta_min    6
_cell_volume                   2296.5(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 0.0547
_diffrn_reflns_av_sigmaI/netI  0.0470
_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          10693
_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 0.9846
_exptl_absorpt_correction_T_min 0.9576
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.213
_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       0.156
_refine_diff_density_min       -0.162
_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     0.033(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 1.047
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   406
_refine_ls_number_reflns       3970
_refine_ls_number_restraints   276
_refine_ls_restrained_S_all    1.038
_refine_ls_R_factor_all        0.0857
_refine_ls_R_factor_gt         0.0705
_refine_ls_shift/su_max        0.003
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+1.4328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1413
_refine_ls_wR_factor_ref       0.1500
_reflns_number_gt              3308
_reflns_number_total           3970
_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 0.4146(4) 0.21049(11) 0.4790(5) 0.0866(13) Uani d PDU 0.894(6) A 1 O
C1R 0.4129(6) 0.30208(19) 0.5275(7) 0.0641(18) Uani d PD 0.894(6) A 1 C
H1R 0.3645 0.2896 0.4198 0.077 Uiso calc PR 0.894(6) A 1 H
C2R 0.5335(5) 0.30493(17) 0.4500(7) 0.0901(18) Uani d PD 0.894(6) A 1 C
H2AR 0.5360 0.3232 0.3273 0.108 Uiso calc PR 0.894(6) A 1 H
H2BR 0.5609 0.2751 0.4163 0.108 Uiso calc PR 0.894(6) A 1 H
C3R 0.6084(5) 0.3257(2) 0.6131(9) 0.098(2) Uani d PD 0.894(6) A 1 C
H3R 0.6864 0.3282 0.5627 0.117 Uiso calc PR 0.894(6) A 1 H
C4R 0.6053(4) 0.29542(17) 0.7996(9) 0.0807(17) Uani d PD 0.894(6) A 1 C
H4AR 0.6339 0.2658 0.7643 0.097 Uiso calc PR 0.894(6) A 1 H
H4BR 0.6534 0.3078 0.9056 0.097 Uiso calc PR 0.894(6) A 1 H
C5R 0.4861(5) 0.29154(14) 0.8767(6) 0.0581(13) Uani d PDU 0.894(6) A 1 C
H5R 0.4853 0.2726 0.9992 0.070 Uiso calc PR 0.894(6) A 1 H
C6R 0.4426(6) 0.33876(17) 0.9315(8) 0.0848(19) Uani d PD 0.894(6) A 1 C
H6AR 0.3660 0.3367 0.9847 0.102 Uiso calc PR 0.894(6) A 1 H
H6BR 0.4904 0.3518 1.0365 0.102 Uiso calc PR 0.894(6) A 1 H
C7R 0.4436(5) 0.36879(13) 0.7436(8) 0.0774(15) Uani d PD 0.894(6) A 1 C
H7R 0.4149 0.3987 0.7794 0.093 Uiso calc PR 0.894(6) A 1 H
C8R 0.5628(5) 0.37247(16) 0.6701(10) 0.102(2) Uani d PDU 0.894(6) A 1 C
H8AR 0.6097 0.3855 0.7762 0.122 Uiso calc PR 0.894(6) A 1 H
H8BR 0.5657 0.3921 0.5518 0.122 Uiso calc PR 0.894(6) A 1 H
C9R 0.3718(6) 0.34895(15) 0.5798(12) 0.0815(17) Uani d PD 0.894(6) A 1 C
H9AR 0.3750 0.3678 0.4592 0.098 Uiso calc PR 0.894(6) A 1 H
H9BR 0.2935 0.3476 0.6253 0.098 Uiso calc PR 0.894(6) A 1 H
C10R 0.4089(4) 0.27074(12) 0.7150(7) 0.0509(11) Uani d PDU 0.894(6) A 1 C
C11R 0.4440(4) 0.22373(14) 0.6494(6) 0.0558(12) Uani d PDU 0.894(6) A 1 C
C12R 0.5032(4) 0.18992(13) 0.7814(7) 0.0510(15) Uani d PDU 0.894(6) A 1 C
C13R 0.5831(5) 0.16323(19) 0.6870(7) 0.0532(16) Uani d PD 0.894(6) A 1 C
H13R 0.6025 0.1689 0.5518 0.064 Uiso calc PR 0.894(6) A 1 H
C14R 0.6346(4) 0.12854(16) 0.7886(7) 0.0486(13) Uani d PDU 0.894(6) A 1 C
H14R 0.6892 0.1113 0.7228 0.058 Uiso calc PR 0.894(6) A 1 H
C15R 0.6057(6) 0.1191(2) 0.9892(8) 0.0395(18) Uani d PDU 0.894(6) A 1 C
C16R 0.5293(7) 0.14695(18) 1.0866(9) 0.0473(18) Uani d PD 0.894(6) A 1 C
H16R 0.5115 0.1417 1.2228 0.057 Uiso calc PR 0.894(6) A 1 H
C17R 0.4788(7) 0.1826(2) 0.9850(9) 0.0514(18) Uani d PD 0.894(6) A 1 C
H17R 0.4287 0.2014 1.0534 0.062 Uiso calc PR 0.894(6) A 1 H
C18R 0.6562(6) 0.0794(2) 1.0966(8) 0.0438(17) Uani d PDU 0.894(6) A 1 C
C19R 0.2862(4) 0.2645(2) 0.7912(13) 0.111(2) Uani d PDU 0.894(6) A 1 C
H19A 0.2577 0.2926 0.8411 0.166 Uiso calc PR 0.894(6) A 1 H
H19B 0.2851 0.2427 0.8992 0.166 Uiso calc PR 0.894(6) A 1 H
H19C 0.2395 0.2542 0.6806 0.166 Uiso calc PR 0.894(6) A 1 H
O2R 0.6539(9) 0.0783(2) 1.2865(8) 0.0628(15) Uani d PDU 0.894(6) A 1 O
O3R 0.6989(10) 0.0489(3) 0.9856(10) 0.059(2) Uani d PD 0.894(6) A 1 O
O1P 0.358(4) 0.2108(14) 0.525(7) 0.155(19) Uiso d PDU 0.106(6) A 2 O
HO1P 0.3918 0.1935 0.4488 0.232 Uiso calc PR 0.106(6) A 2 H
C1P 0.395(2) 0.2945(9) 0.541(4) 0.11(4) Uiso d PD 0.106(6) A 2 C
H1P 0.3380 0.2821 0.4476 0.137 Uiso calc PR 0.106(6) A 2 H
C2P 0.502(2) 0.2661(8) 0.530(4) 0.097(15) Uiso d PD 0.106(6) A 2 C
H2P 0.5229 0.2556 0.3935 0.117 Uiso calc PR 0.106(6) A 2 H
C3P 0.595(2) 0.2895(10) 0.644(4) 0.061(10) Uiso d PD 0.106(6) A 2 C
H3P 0.6676 0.2755 0.6077 0.073 Uiso calc PR 0.106(6) A 2 H
C4P 0.578(3) 0.2851(11) 0.871(4) 0.056(11) Uiso d PD 0.106(6) A 2 C
H4AP 0.6297 0.3044 0.9449 0.067 Uiso calc PR 0.106(6) A 2 H
H4BP 0.5893 0.2543 0.9149 0.067 Uiso calc PR 0.106(6) A 2 H
C5P 0.455(2) 0.2996(11) 0.908(4) 0.070(15) Uiso d PDU 0.106(6) A 2 C
H5P 0.4327 0.2925 1.0489 0.084 Uiso calc PR 0.106(6) A 2 H
C6P 0.452(3) 0.3512(10) 0.874(6) 0.074(18) Uiso d PD 0.106(6) A 2 C
H6AP 0.3761 0.3625 0.8962 0.089 Uiso calc PR 0.106(6) A 2 H
H6BP 0.5025 0.3658 0.9708 0.089 Uiso calc PR 0.106(6) A 2 H
C7P 0.491(3) 0.3620(10) 0.653(6) 0.093(18) Uiso d PD 0.106(6) A 2 C
H7P 0.4985 0.3946 0.6363 0.111 Uiso calc PR 0.106(6) A 2 H
C8P 0.599(3) 0.3387(11) 0.585(7) 0.12(2) Uiso d PDU 0.106(6) A 2 C
H8AP 0.6072 0.3415 0.4386 0.149 Uiso calc PR 0.106(6) A 2 H
H8BP 0.6638 0.3529 0.6493 0.149 Uiso calc PR 0.106(6) A 2 H
C9P 0.399(3) 0.3447(9) 0.517(6) 0.09(3) Uiso d PD 0.106(6) A 2 C
H9AP 0.4151 0.3526 0.3765 0.111 Uiso calc PR 0.106(6) A 2 H
H9BP 0.3268 0.3579 0.5550 0.111 Uiso calc PR 0.106(6) A 2 H
C10P 0.379(2) 0.2733(8) 0.756(4) 0.064(15) Uiso d PDU 0.106(6) A 2 C
C11P 0.440(2) 0.2320(7) 0.663(4) 0.080(11) Uiso d PDU 0.106(6) A 2 C
C12P 0.497(2) 0.1946(7) 0.779(4) 0.036(9) Uiso d PDU 0.106(6) A 2 C
C13P 0.590(3) 0.1734(10) 0.694(5) 0.030(11) Uiso d PD 0.106(6) A 2 C
H13P 0.6166 0.1826 0.5673 0.036 Uiso calc PR 0.106(6) A 2 H
C14P 0.644(3) 0.1387(11) 0.795(6) 0.033(9) Uiso d PDU 0.106(6) A 2 C
H14P 0.7058 0.1246 0.7340 0.039 Uiso calc PR 0.106(6) A 2 H
C15P 0.607(4) 0.1243(16) 0.985(7) 0.036(15) Uiso d PDU 0.106(6) A 2 C
C16P 0.513(5) 0.1457(19) 1.069(7) 0.07(3) Uiso d PD 0.106(6) A 2 C
H16P 0.4854 0.1367 1.1958 0.089 Uiso calc PR 0.106(6) A 2 H
C17P 0.459(4) 0.1797(17) 0.965(6) 0.05(2) Uiso d PD 0.106(6) A 2 C
H17P 0.3957 0.1932 1.0228 0.061 Uiso calc PR 0.106(6) A 2 H
C18P 0.664(5) 0.0866(15) 1.092(7) 0.048(17) Uiso d PDU 0.106(6) A 2 C
C19P 0.258(2) 0.2700(14) 0.826(7) 0.14(2) Uiso d PDU 0.106(6) A 2 C
H19D 0.2555 0.2565 0.9591 0.210 Uiso calc PR 0.106(6) A 2 H
H19E 0.2156 0.2517 0.7318 0.210 Uiso calc PR 0.106(6) A 2 H
H19F 0.2250 0.2995 0.8319 0.210 Uiso calc PR 0.106(6) A 2 H
O2P 0.657(6) 0.085(2) 1.283(7) 0.056(10) Uiso d PDU 0.106(6) A 2 O
O3P 0.711(8) 0.056(2) 0.987(9) 0.056(18) Uiso d PD 0.106(6) A 2 O
N1R 0.6524(4) 0.01734(14) 0.5946(8) 0.0460(10) Uani d PDU 0.894(6) A 3 N
H1NR 0.7037 -0.0004 0.5363 0.069 Uiso calc PR 0.894(6) A 3 H
H2NR 0.6747 0.0242 0.7206 0.069 Uiso calc PR 0.894(6) A 3 H
H3NR 0.6451 0.0424 0.5218 0.069 Uiso calc PR 0.894(6) A 3 H
C20R 0.5417(5) -0.00632(16) 0.6033(10) 0.0554(15) Uani d PD 0.894(6) A 3 C
H20R 0.5488 -0.0309 0.7020 0.067 Uiso calc PR 0.894(6) A 3 H
C21R 0.5185(5) -0.02724(19) 0.3930(10) 0.0801(17) Uani d PDU 0.894(6) A 3 C
H21A 0.5824 -0.0452 0.3524 0.120 Uiso calc PR 0.894(6) A 3 H
H21B 0.5065 -0.0038 0.2947 0.120 Uiso calc PR 0.894(6) A 3 H
H21C 0.4522 -0.0459 0.4004 0.120 Uiso calc PR 0.894(6) A 3 H
C22R 0.4504(4) 0.02450(14) 0.6772(8) 0.0564(11) Uani d PDU 0.894(6) A 3 C
C23R 0.4196(4) 0.06258(15) 0.5713(9) 0.0736(14) Uani d PD 0.894(6) A 3 C
H23R 0.4544 0.0690 0.4473 0.088 Uiso calc PR 0.894(6) A 3 H
C24R 0.3372(4) 0.09148(18) 0.6475(12) 0.102(2) Uani d PD 0.894(6) A 3 C
H24R 0.3186 0.1176 0.5769 0.122 Uiso calc PR 0.894(6) A 3 H
C25R 0.2848(5) 0.0815(2) 0.8225(13) 0.111(2) Uani d PD 0.894(6) A 3 C
H25R 0.2290 0.1008 0.8720 0.134 Uiso calc PR 0.894(6) A 3 H
C26R 0.3113(5) 0.0440(3) 0.9293(10) 0.108(2) Uani d PDU 0.894(6) A 3 C
H26R 0.2736 0.0375 1.0504 0.129 Uiso calc PR 0.894(6) A 3 H
C27R 0.3941(4) 0.0155(2) 0.8578(8) 0.0799(16) Uani d PD 0.894(6) A 3 C
H27R 0.4126 -0.0101 0.9320 0.096 Uiso calc PR 0.894(6) A 3 H
N1P 0.644(3) 0.0049(11) 0.608(6) 0.033(8) Uiso d PDU 0.106(6) A 4 N
H1NP 0.6939 -0.0160 0.5709 0.049 Uiso calc PR 0.106(6) A 4 H
H2NP 0.6480 0.0091 0.7423 0.049 Uiso calc PR 0.106(6) A 4 H
H3NP 0.6592 0.0305 0.5439 0.049 Uiso calc PR 0.106(6) A 4 H
C20P 0.527(3) -0.0103(11) 0.553(5) 0.035(13) Uiso d PD 0.106(6) A 4 C
H20P 0.5103 -0.0383 0.6263 0.041 Uiso calc PR 0.106(6) A 4 H
C21P 0.530(5) -0.020(2) 0.326(6) 0.104(19) Uiso d PDU 0.106(6) A 4 C
H21D 0.5931 -0.0388 0.2941 0.156 Uiso calc PR 0.106(6) A 4 H
H21E 0.5365 0.0081 0.2523 0.156 Uiso calc PR 0.106(6) A 4 H
H21F 0.4606 -0.0346 0.2863 0.156 Uiso calc PR 0.106(6) A 4 H
C22P 0.4427(19) 0.0250(8) 0.614(4) 0.041(9) Uiso d PDU 0.106(6) A 4 C
C23P 0.402(2) 0.0547(9) 0.468(3) 0.052(10) Uiso d PD 0.106(6) A 4 C
H23P 0.4264 0.0522 0.3334 0.062 Uiso calc PR 0.106(6) A 4 H
C24P 0.326(3) 0.0878(10) 0.520(4) 0.059(11) Uiso d PD 0.106(6) A 4 C
H24P 0.3015 0.1084 0.4226 0.071 Uiso calc PR 0.106(6) A 4 H
C25P 0.286(4) 0.0900(15) 0.717(5) 0.11(3) Uiso d PD 0.106(6) A 4 C
H25P 0.2309 0.1110 0.7498 0.136 Uiso calc PR 0.106(6) A 4 H
C26P 0.327(3) 0.0622(13) 0.864(4) 0.062(11) Uiso d PDU 0.106(6) A 4 C
H26P 0.3031 0.0652 0.9984 0.075 Uiso calc PR 0.106(6) A 4 H
C27P 0.406(4) 0.0289(13) 0.810(4) 0.083(19) Uiso d PD 0.106(6) A 4 C
H27P 0.4329 0.0092 0.9093 0.099 Uiso calc PR 0.106(6) 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 0.134(4) 0.0592(18) 0.067(2) 0.022(2) -0.040(2) -0.0187(16)
C1R 0.088(4) 0.047(2) 0.057(3) 0.018(2) -0.033(2) -0.0035(19)
C2R 0.131(5) 0.077(3) 0.063(3) 0.023(3) 0.024(3) 0.021(2)
C3R 0.071(3) 0.084(4) 0.137(5) -0.014(3) 0.015(3) 0.023(4)
C4R 0.068(3) 0.058(3) 0.116(5) -0.008(2) -0.038(3) 0.011(3)
C5R 0.090(4) 0.044(2) 0.040(2) 0.009(2) -0.010(2) -0.0028(17)
C6R 0.154(6) 0.043(3) 0.057(3) 0.011(3) -0.007(3) -0.009(3)
C7R 0.113(4) 0.036(2) 0.084(4) 0.012(2) -0.019(3) -0.008(2)
C8R 0.107(5) 0.056(3) 0.142(5) -0.012(3) -0.030(4) 0.032(3)
C9R 0.107(4) 0.044(3) 0.094(4) 0.019(3) -0.042(4) -0.002(3)
C10R 0.047(2) 0.040(2) 0.066(3) 0.0089(17) -0.002(2) -0.0079(18)
C11R 0.067(3) 0.045(2) 0.056(2) 0.0143(19) -0.0065(19) -0.0043(18)
C12R 0.066(3) 0.037(2) 0.050(2) 0.0083(17) -0.0042(18) 0.0010(16)
C13R 0.080(4) 0.039(2) 0.041(2) 0.007(2) 0.011(2) 0.002(2)
C14R 0.061(3) 0.034(2) 0.051(2) 0.010(2) 0.0116(19) 0.001(2)
C15R 0.048(3) 0.032(2) 0.038(2) 0.0019(18) 0.0019(15) 0.0006(16)
C16R 0.062(3) 0.040(3) 0.040(2) 0.0036(19) 0.011(2) -0.0025(16)
C17R 0.063(3) 0.034(2) 0.057(3) 0.016(2) 0.009(3) -0.004(2)
C18R 0.047(3) 0.036(2) 0.049(3) -0.005(2) -0.0022(16) 0.0033(19)
C19R 0.065(3) 0.080(3) 0.187(7) 0.003(3) 0.034(4) -0.013(4)
O2R 0.098(3) 0.046(3) 0.0446(17) 0.009(2) 0.0021(14) 0.0111(15)
O3R 0.077(4) 0.045(3) 0.053(2) 0.026(4) -0.0025(17) -0.0010(18)
N1R 0.056(2) 0.035(2) 0.0473(19) 0.0128(17) -0.0022(14) 0.0042(19)
C20R 0.070(4) 0.038(2) 0.058(3) 0.0004(19) -0.001(3) 0.001(2)
C21R 0.090(4) 0.069(3) 0.082(4) -0.011(3) -0.003(3) -0.017(3)
C22R 0.053(2) 0.053(2) 0.063(3) -0.0043(18) 0.001(2) -0.002(2)
C23R 0.064(3) 0.057(3) 0.101(4) 0.010(2) 0.015(3) 0.016(3)
C24R 0.062(3) 0.072(3) 0.172(7) 0.009(3) 0.001(5) 0.021(4)
C25R 0.066(4) 0.108(5) 0.161(8) 0.013(3) 0.026(4) -0.021(6)
C26R 0.072(4) 0.148(7) 0.103(5) -0.008(4) 0.032(3) -0.017(5)
C27R 0.069(3) 0.099(4) 0.071(3) -0.011(3) 0.012(3) 0.011(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 . . 109.0(6) ?
C2R C1R C10R . . 109.2(3) ?
C9R C1R C10R . . 111.5(4) ?
C1R C2R C3R . . 109.5(4) ?
C4R C3R C2R . . 108.2(4) ?
C4R C3R C8R . . 109.4(5) ?
C2R C3R C8R . . 109.6(5) ?
C5R C4R C3R . . 109.9(4) ?
C4R C5R C10R . . 110.9(4) ?
C4R C5R C6R . . 108.8(4) ?
C10R C5R C6R . . 109.4(4) ?
C7R C6R C5R . . 110.1(4) ?
C9R C7R C8R . . 109.4(6) ?
C9R C7R C6R . . 110.3(4) ?
C8R C7R C6R . . 108.2(5) ?
C7R C8R C3R . . 110.0(4) ?
C7R C9R C1R . . 110.2(4) ?
C11R C10R C5R . . 114.0(3) ?
C11R C10R C19R . . 103.6(4) ?
C5R C10R C19R . . 112.6(5) ?
C11R C10R C1R . . 108.8(4) ?
C5R C10R C1R . . 106.9(3) ?
C19R C10R C1R . . 111.0(4) ?
O1R C11R C12R . . 116.0(4) ?
O1R C11R C10R . . 118.3(4) ?
C12R C11R C10R . . 125.5(3) ?
C13R C12R C17R . . 118.9(3) ?
C13R C12R C11R . . 116.5(3) ?
C17R C12R C11R . . 124.5(3) ?
C14R C13R C12R . . 121.2(3) ?
C13R C14R C15R . . 120.3(3) ?
C16R C15R C14R . . 118.5(3) ?
C16R C15R C18R . . 121.0(3) ?
C14R C15R C18R . . 120.5(3) ?
C15R C16R C17R . . 121.2(3) ?
C12R C17R C16R . . 119.7(3) ?
O2R C18R O3R . . 124.3(5) ?
O2R C18R C15R . . 118.9(4) ?
O3R C18R C15R . . 116.9(3) ?
C9P C1P C2P . . 121.1(11) ?
C9P C1P C10P . . 120.1(11) ?
C2P C1P C10P . . 85.5(7) ?
C3P C2P C11P . . 112.3(15) ?
C3P C2P C1P . . 109.2(14) ?
C11P C2P C1P . . 86.5(8) ?
C2P C3P C4P . . 110.7(17) ?
C2P C3P C8P . . 110(2) ?
C4P C3P C8P . . 110(2) ?
C3P C4P C5P . . 105.2(16) ?
C4P C5P C6P . . 105.9(9) ?
C4P C5P C10P . . 107.7(18) ?
C6P C5P C10P . . 113.1(19) ?
C7P C6P C5P . . 109.5(17) ?
C9P C7P C8P . . 106.0(15) ?
C9P C7P C6P . . 106(2) ?
C8P C7P C6P . . 115(2) ?
C3P C8P C7P . . 110.0(18) ?
C7P C9P C1P . . 107.7(14) ?
C19P C10P C11P . . 120.7(11) ?
C19P C10P C1P . . 114.9(14) ?
C11P C10P C1P . . 84.6(8) ?
C19P C10P C5P . . 112.8(9) ?
C11P C10P C5P . . 112.4(17) ?
C1P C10P C5P . . 107.9(14) ?
O1P C11P C12P . . 106.7(18) ?
O1P C11P C2P . . 104.8(19) ?
C12P C11P C2P . . 124.1(8) ?
O1P C11P C10P . . 106.1(19) ?
C12P C11P C10P . . 126.5(9) ?
C2P C11P C10P . . 85.5(6) ?
C17P C12P C13P . . 117.9(5) ?
C17P C12P C11P . . 122.7(7) ?
C13P C12P C11P . . 119.3(6) ?
C12P C13P C14P . . 121.0(6) ?
C13P C14P C15P . . 120.9(5) ?
C14P C15P C16P . . 117.6(5) ?
C14P C15P C18P . . 121.1(8) ?
C16P C15P C18P . . 121.3(8) ?
C17P C16P C15P . . 120.5(5) ?
C16P C17P C12P . . 121.9(6) ?
O2P C18P O3P . . 123(2) ?
O2P C18P C15P . . 118.1(16) ?
O3P C18P C15P . . 118.5(17) ?
N1R C20R C22R . . 110.8(4) ?
N1R C20R C21R . . 108.3(4) ?
C22R C20R C21R . . 114.2(5) ?
C23R C22R C27R . . 117.6(4) ?
C23R C22R C20R . . 122.1(4) ?
C27R C22R C20R . . 120.3(4) ?
C22R C23R C24R . . 120.8(4) ?
C25R C24R C23R . . 119.7(5) ?
C24R C25R C26R . . 121.3(5) ?
C25R C26R C27R . . 119.7(5) ?
C26R C27R C22R . . 120.9(5) ?
N1P C20P C22P . . 109.7(19) ?
N1P C20P C21P . . 106(2) ?
C22P C20P C21P . . 113.6(15) ?
C27P C22P C23P . . 119.1(7) ?
C27P C22P C20P . . 121.4(12) ?
C23P C22P C20P . . 119.5(12) ?
C24P C23P C22P . . 120.7(8) ?
C25P C24P C23P . . 119.3(8) ?
C26P C25P C24P . . 121.2(8) ?
C25P C26P C27P . . 119.1(8) ?
C22P C27P C26P . . 120.5(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 . 1.233(5) ?
C1R C2R . 1.512(8) ?
C1R C9R . 1.514(7) ?
C1R C10R . 1.543(7) ?
C2R C3R . 1.518(2) ?
C3R C4R . 1.518(7) ?
C3R C8R . 1.537(8) ?
C4R C5R . 1.497(6) ?
C5R C10R . 1.528(5) ?
C5R C6R . 1.537(6) ?
C6R C7R . 1.521(7) ?
C7R C9R . 1.489(6) ?
C7R C8R . 1.489(7) ?
C10R C11R . 1.519(5) ?
C10R C19R . 1.542(7) ?
C11R C12R . 1.498(5) ?
C12R C13R . 1.379(5) ?
C12R C17R . 1.382(4) ?
C13R C14R . 1.370(5) ?
C14R C15R . 1.386(4) ?
C15R C16R . 1.380(4) ?
C15R C18R . 1.497(5) ?
C16R C17R . 1.385(4) ?
C18R O2R . 1.245(4) ?
C18R O3R . 1.267(5) ?
O1P C11P . 1.458(18) ?
C1P C9P . 1.502(10) ?
C1P C2P . 1.526(10) ?
C1P C10P . 1.553(10) ?
C2P C3P . 1.492(17) ?
C2P C11P . 1.525(9) ?
C3P C4P . 1.509(10) ?
C3P C8P . 1.513(19) ?
C4P C5P . 1.529(10) ?
C5P C6P . 1.551(10) ?
C5P C10P . 1.554(10) ?
C6P C7P . 1.549(19) ?
C7P C9P . 1.492(10) ?
C7P C8P . 1.519(19) ?
C10P C19P . 1.499(13) ?
C10P C11P . 1.552(10) ?
C11P C12P . 1.508(7) ?
C12P C17P . 1.374(8) ?
C12P C13P . 1.378(8) ?
C13P C14P . 1.380(7) ?
C14P C15P . 1.390(8) ?
C15P C16P . 1.393(8) ?
C15P C18P . 1.482(9) ?
C16P C17P . 1.371(7) ?
C18P O2P . 1.254(10) ?
C18P O3P . 1.263(10) ?
N1R C20R . 1.483(6) ?
C20R C22R . 1.494(5) ?
C20R C21R . 1.537(7) ?
C22R C23R . 1.376(5) ?
C22R C27R . 1.383(6) ?
C23R C24R . 1.390(6) ?
C24R C25R . 1.336(7) ?
C25R C26R . 1.353(7) ?
C26R C27R . 1.375(6) ?
N1P C20P . 1.490(19) ?
C20P C22P . 1.502(14) ?
C20P C21P . 1.518(19) ?
C22P C27P . 1.364(9) ?
C22P C23P . 1.387(9) ?
C23P C24P . 1.374(9) ?
C24P C25P . 1.374(9) ?
C25P C26P . 1.359(9) ?
C26P C27P . 1.402(9) ?