#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105726.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_7105726
loop_
_publ_author_name
'Patrick Gross'
'Filipp Furche'
'Martin Nieger'
'Stefan Brase'
_publ_section_title
;
 Asymmetric Total Synthesis of (+)-Fumimycin via 1,2-Addition to Ketimines
;
_journal_name_full               Chem.Commun.
_journal_page_first              9215
_journal_paper_doi               10.1039/c0cc03399e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C22 H18 N O5 P, 0.25 (C3 H8 O)'
_chemical_formula_sum            'C22.75 H20 N O5.25 P'
_chemical_formula_weight         422.37
_chemical_name_common
;
N-(7-methyl-6-oxo-6,7-dihydro-(1,3)-dioxolo(4,5-f)benzofuran-
7-yl)-P,P'diphenylphosphinic amide
;
_chemical_name_systematic
;
N-(7-methyl-6-oxo-6,7-dihydro-[1,3]-dioxolo[4,5-f]benzofuran-7-yl)-
P,P'diphenylphosphinic amide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.01(1)
_cell_angle_beta                 100.12(1)
_cell_angle_gamma                97.69(1)
_cell_formula_units_Z            8
_cell_length_a                   10.237(1)
_cell_length_b                   16.524(1)
_cell_length_c                   23.793(2)
_cell_measurement_reflns_used    273
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     3892.4(6)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66291
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         17770
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0612
_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/[σ²(Fo²)+(0.0593P)²+3.2394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                11346
_reflns_number_total             17770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03399E.TXT
_cod_data_source_block           sb185_hy_compound_10-iPrOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7105726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.15963(19) 0.47870(11) 0.03058(8) 0.0254(4) Uani 1 1 d . . .
C2A C 0.1052(3) 0.53508(18) 0.06601(12) 0.0270(6) Uani 1 1 d . . .
H2A1 H 0.0140 0.5108 0.0699 0.032 Uiso 1 1 calc R . .
H2A2 H 0.0990 0.5866 0.0486 0.032 Uiso 1 1 calc R . .
O3A O 0.1930(2) 0.55216(11) 0.12161(8) 0.0267(4) Uani 1 1 d . . .
C3AA C 0.2750(3) 0.49272(15) 0.12258(11) 0.0185(6) Uani 1 1 d . . .
C4A C 0.3669(3) 0.47869(15) 0.16862(11) 0.0188(6) Uani 1 1 d . . .
H4A H 0.3816 0.5097 0.2057 0.023 Uiso 1 1 calc R . .
C4AA C 0.4358(3) 0.41480(15) 0.15542(10) 0.0170(5) Uani 1 1 d . . .
O5A O 0.53564(18) 0.39053(11) 0.19540(7) 0.0188(4) Uani 1 1 d . . .
C6A C 0.5792(3) 0.32368(15) 0.16896(11) 0.0175(5) Uani 1 1 d . . .
O6A O 0.67002(19) 0.29418(11) 0.19218(8) 0.0235(4) Uani 1 1 d . . .
C7A C 0.5016(3) 0.30194(15) 0.10572(10) 0.0165(5) Uani 1 1 d . . .
C7AA C 0.4153(3) 0.36868(15) 0.10186(10) 0.0156(5) Uani 1 1 d . . .
C8A C 0.3237(3) 0.38544(15) 0.05541(11) 0.0186(6) Uani 1 1 d . . .
H8A H 0.3104 0.3556 0.0180 0.022 Uiso 1 1 calc R . .
C8AA C 0.2545(3) 0.44826(15) 0.06794(11) 0.0188(6) Uani 1 1 d . . .
C9A C 0.6046(3) 0.30540(16) 0.06673(11) 0.0195(6) Uani 1 1 d . . .
H9A1 H 0.6653 0.2655 0.0759 0.029 Uiso 1 1 calc R . .
H9A2 H 0.6566 0.3609 0.0727 0.029 Uiso 1 1 calc R . .
H9A3 H 0.5584 0.2920 0.0264 0.029 Uiso 1 1 calc R . .
N10A N 0.4263(2) 0.21752(13) 0.09480(9) 0.0187(5) Uani 1 1 d D . .
H10A H 0.405(3) 0.2003(16) 0.0581(8) 0.022 Uiso 1 1 d D . .
P11A P 0.30678(7) 0.19182(4) 0.13178(3) 0.01708(15) Uani 1 1 d . . .
O11A O 0.35143(19) 0.22219(11) 0.19378(7) 0.0219(4) Uani 1 1 d . . .
C12A C 0.2694(3) 0.08149(16) 0.11631(11) 0.0201(6) Uani 1 1 d . . .
C13A C 0.2473(4) 0.03840(18) 0.16168(13) 0.0368(8) Uani 1 1 d . . .
H13A H 0.2512 0.0677 0.1986 0.044 Uiso 1 1 calc R . .
C14A C 0.2197(4) -0.04643(19) 0.15378(14) 0.0433(9) Uani 1 1 d . . .
H14A H 0.2044 -0.0750 0.1852 0.052 Uiso 1 1 calc R . .
C15A C 0.2141(3) -0.08972(18) 0.10109(14) 0.0353(8) Uani 1 1 d . . .
H15A H 0.1962 -0.1482 0.0959 0.042 Uiso 1 1 calc R . .
C16A C 0.2348(4) -0.04808(19) 0.05545(14) 0.0411(8) Uani 1 1 d . . .
H16A H 0.2294 -0.0780 0.0186 0.049 Uiso 1 1 calc R . .
C17A C 0.2633(3) 0.03720(18) 0.06286(13) 0.0347(8) Uani 1 1 d . . .
H17A H 0.2788 0.0654 0.0312 0.042 Uiso 1 1 calc R . .
C18A C 0.1576(3) 0.23244(15) 0.10280(11) 0.0180(6) Uani 1 1 d . . .
C19A C 0.1067(3) 0.28621(16) 0.13877(11) 0.0226(6) Uani 1 1 d . . .
H19A H 0.1458 0.2976 0.1786 0.027 Uiso 1 1 calc R . .
C20A C -0.0014(3) 0.32350(18) 0.11670(12) 0.0272(6) Uani 1 1 d . . .
H20A H -0.0357 0.3605 0.1416 0.033 Uiso 1 1 calc R . .
C21A C -0.0599(3) 0.30748(17) 0.05886(12) 0.0251(6) Uani 1 1 d . . .
H21A H -0.1329 0.3340 0.0439 0.030 Uiso 1 1 calc R . .
C22A C -0.0113(3) 0.25269(17) 0.02320(12) 0.0252(6) Uani 1 1 d . . .
H22A H -0.0521 0.2406 -0.0164 0.030 Uiso 1 1 calc R . .
C23A C 0.0966(3) 0.21496(17) 0.04448(11) 0.0235(6) Uani 1 1 d . . .
H23A H 0.1293 0.1772 0.0195 0.028 Uiso 1 1 calc R . .
O1B O 0.1542(2) 0.44141(12) 0.27675(8) 0.0292(5) Uani 1 1 d . . .
C2B C 0.1149(3) 0.50976(19) 0.30677(12) 0.0341(7) Uani 1 1 d . . .
H2B1 H 0.0166 0.5002 0.3049 0.041 Uiso 1 1 calc R . .
H2B2 H 0.1379 0.5600 0.2890 0.041 Uiso 1 1 calc R . .
O3B O 0.1836(2) 0.52042(12) 0.36555(8) 0.0302(5) Uani 1 1 d . . .
C3BA C 0.2741(3) 0.46566(16) 0.36790(11) 0.0214(6) Uani 1 1 d . . .
C4B C 0.3692(3) 0.45782(15) 0.41462(11) 0.0198(6) Uani 1 1 d . . .
H4B H 0.3828 0.4915 0.4507 0.024 Uiso 1 1 calc R . .
C4BA C 0.4428(3) 0.39611(15) 0.40372(10) 0.0168(5) Uani 1 1 d . . .
O5B O 0.55072(18) 0.38083(11) 0.44415(7) 0.0194(4) Uani 1 1 d . . .
C6B C 0.6047(3) 0.31799(16) 0.41908(11) 0.0182(6) Uani 1 1 d . . .
O6B O 0.70410(19) 0.29637(11) 0.44294(8) 0.0227(4) Uani 1 1 d . . .
C7B C 0.5183(3) 0.28297(15) 0.35922(10) 0.0176(5) Uani 1 1 d . . .
C7BA C 0.4222(3) 0.34434(15) 0.35241(10) 0.0179(5) Uani 1 1 d . . .
C8B C 0.3287(3) 0.35566(15) 0.30479(11) 0.0184(6) Uani 1 1 d . . .
H8B H 0.3165 0.3229 0.2684 0.022 Uiso 1 1 calc R . .
C8BA C 0.2561(3) 0.41756(16) 0.31464(11) 0.0204(6) Uani 1 1 d . . .
C9B C 0.6051(3) 0.27800(17) 0.31362(11) 0.0223(6) Uani 1 1 d . . .
H9B1 H 0.6726 0.2426 0.3241 0.033 Uiso 1 1 calc R . .
H9B2 H 0.6501 0.3333 0.3111 0.033 Uiso 1 1 calc R . .
H9B3 H 0.5484 0.2549 0.2763 0.033 Uiso 1 1 calc R . .
N10B N 0.4507(2) 0.19851(13) 0.36147(9) 0.0196(5) Uani 1 1 d D . .
H10B H 0.510(2) 0.1641(15) 0.3619(12) 0.023 Uiso 1 1 d D . .
P11B P 0.32546(7) 0.17294(4) 0.39501(3) 0.01692(15) Uani 1 1 d . . .
O11B O 0.34628(19) 0.20300(11) 0.45760(7) 0.0215(4) Uani 1 1 d . . .
C12B C 0.2986(3) 0.06191(16) 0.37957(11) 0.0199(6) Uani 1 1 d . . .
C13B C 0.3305(3) 0.01991(17) 0.33131(11) 0.0244(6) Uani 1 1 d . . .
H13B H 0.3696 0.0500 0.3049 0.029 Uiso 1 1 calc R . .
C14B C 0.3058(3) -0.06584(18) 0.32132(12) 0.0306(7) Uani 1 1 d . . .
H14B H 0.3296 -0.0942 0.2887 0.037 Uiso 1 1 calc R . .
C15B C 0.2463(3) -0.10951(18) 0.35924(13) 0.0309(7) Uani 1 1 d . . .
H15B H 0.2289 -0.1680 0.3525 0.037 Uiso 1 1 calc R . .
C16B C 0.2122(3) -0.06843(18) 0.40692(13) 0.0301(7) Uani 1 1 d . . .
H16B H 0.1697 -0.0987 0.4323 0.036 Uiso 1 1 calc R . .
C17B C 0.2400(3) 0.01703(17) 0.41777(12) 0.0257(6) Uani 1 1 d . . .
H17B H 0.2191 0.0450 0.4512 0.031 Uiso 1 1 calc R . .
C18B C 0.1807(3) 0.20661(16) 0.35563(11) 0.0187(6) Uani 1 1 d . . .
C19B C 0.1370(3) 0.18069(17) 0.29646(11) 0.0239(6) Uani 1 1 d . . .
H19B H 0.1851 0.1453 0.2768 0.029 Uiso 1 1 calc R . .
C20B C 0.0252(3) 0.20601(18) 0.26652(12) 0.0276(7) Uani 1 1 d . . .
H20B H -0.0031 0.1884 0.2264 0.033 Uiso 1 1 calc R . .
C21B C -0.0457(3) 0.25705(18) 0.29494(12) 0.0281(7) Uani 1 1 d . . .
H21B H -0.1229 0.2744 0.2742 0.034 Uiso 1 1 calc R . .
C22B C -0.0047(3) 0.28297(18) 0.35332(13) 0.0295(7) Uani 1 1 d . . .
H22B H -0.0536 0.3182 0.3727 0.035 Uiso 1 1 calc R . .
C23B C 0.1084(3) 0.25734(16) 0.38376(12) 0.0232(6) Uani 1 1 d . . .
H23B H 0.1360 0.2747 0.4239 0.028 Uiso 1 1 calc R . .
O1C O 0.8397(2) 0.52609(12) 0.46957(8) 0.0272(5) Uani 1 1 d . . .
C2C C 0.8981(3) 0.47268(18) 0.43336(12) 0.0272(6) Uani 1 1 d . . .
H2C1 H 0.9048 0.4201 0.4493 0.033 Uiso 1 1 calc R . .
H2C2 H 0.9895 0.4987 0.4309 0.033 Uiso 1 1 calc R . .
O3C O 0.8133(2) 0.45790(12) 0.37731(8) 0.0294(5) Uani 1 1 d . . .
C3CA C 0.7293(3) 0.51610(16) 0.37731(11) 0.0210(6) Uani 1 1 d . . .
C4C C 0.6393(3) 0.53177(15) 0.33116(11) 0.0203(6) Uani 1 1 d . . .
H4C H 0.6275 0.5029 0.2935 0.024 Uiso 1 1 calc R . .
C4CA C 0.5674(3) 0.59398(15) 0.34509(10) 0.0167(5) Uani 1 1 d . . .
O5C O 0.47070(18) 0.62082(11) 0.30501(7) 0.0198(4) Uani 1 1 d . . .
C6C C 0.4240(3) 0.68488(15) 0.33273(10) 0.0170(5) Uani 1 1 d . . .
O6C O 0.33322(19) 0.71481(11) 0.30907(8) 0.0232(4) Uani 1 1 d . . .
C7C C 0.4955(3) 0.70246(15) 0.39657(10) 0.0168(5) Uani 1 1 d . . .
C7CA C 0.5835(3) 0.63674(15) 0.39959(10) 0.0161(5) Uani 1 1 d . . .
C8C C 0.6732(3) 0.61801(15) 0.44584(11) 0.0180(6) Uani 1 1 d . . .
H8C H 0.6835 0.6455 0.4838 0.022 Uiso 1 1 calc R . .
C8CA C 0.7450(3) 0.55733(16) 0.43263(11) 0.0194(6) Uani 1 1 d . . .
C9C C 0.3888(3) 0.69479(16) 0.43368(11) 0.0217(6) Uani 1 1 d . . .
H9C1 H 0.4322 0.7047 0.4744 0.033 Uiso 1 1 calc R . .
H9C2 H 0.3366 0.6393 0.4249 0.033 Uiso 1 1 calc R . .
H9C3 H 0.3289 0.7355 0.4256 0.033 Uiso 1 1 calc R . .
N10C N 0.5686(2) 0.78726(13) 0.41213(9) 0.0180(5) Uani 1 1 d D . .
H10C H 0.587(3) 0.7997(16) 0.4495(7) 0.022 Uiso 1 1 d D . .
P11C P 0.68847(7) 0.82400(4) 0.37906(3) 0.01816(16) Uani 1 1 d . . .
O11C O 0.64508(19) 0.80748(11) 0.31561(8) 0.0234(4) Uani 1 1 d . . .
C12C C 0.7214(3) 0.93098(16) 0.40899(12) 0.0244(6) Uani 1 1 d . . .
C13C C 0.6196(3) 0.97050(17) 0.42511(12) 0.0267(6) Uani 1 1 d . . .
H13C H 0.5341 0.9395 0.4244 0.032 Uiso 1 1 calc R . .
C14C C 0.6419(3) 1.05463(18) 0.44214(13) 0.0347(8) Uani 1 1 d . . .
H14C H 0.5718 1.0810 0.4534 0.042 Uiso 1 1 calc R . .
C15C C 0.7639(4) 1.0998(2) 0.44289(16) 0.0475(10) Uani 1 1 d . . .
H15C H 0.7780 1.1577 0.4539 0.057 Uiso 1 1 calc R . .
C16C C 0.8674(4) 1.0615(2) 0.42763(18) 0.0510(10) Uani 1 1 d . . .
H16C H 0.9524 1.0930 0.4282 0.061 Uiso 1 1 calc R . .
C17C C 0.8464(3) 0.97727(18) 0.41167(15) 0.0390(8) Uani 1 1 d . . .
H17C H 0.9182 0.9508 0.4024 0.047 Uiso 1 1 calc R . .
C18C C 0.8383(3) 0.78025(15) 0.40128(11) 0.0190(6) Uani 1 1 d . . .
C19C C 0.8924(3) 0.73605(17) 0.36008(12) 0.0251(6) Uani 1 1 d . . .
H19C H 0.8563 0.7344 0.3203 0.030 Uiso 1 1 calc R . .
C20C C 0.9982(3) 0.69476(18) 0.37707(13) 0.0294(7) Uani 1 1 d . . .
H20C H 1.0358 0.6656 0.3489 0.035 Uiso 1 1 calc R . .
C21C C 1.0497(3) 0.69571(17) 0.43504(13) 0.0276(7) Uani 1 1 d . . .
H21C H 1.1209 0.6659 0.4466 0.033 Uiso 1 1 calc R . .
C22C C 0.9979(3) 0.73979(17) 0.47589(12) 0.0258(6) Uani 1 1 d . . .
H22C H 1.0344 0.7411 0.5156 0.031 Uiso 1 1 calc R . .
C23C C 0.8930(3) 0.78213(17) 0.45948(11) 0.0227(6) Uani 1 1 d . . .
H23C H 0.8580 0.8126 0.4879 0.027 Uiso 1 1 calc R . .
O1D O 0.8414(2) 0.56582(12) 0.22405(8) 0.0299(5) Uani 1 1 d . . .
C2D C 0.8802(3) 0.49736(18) 0.19365(12) 0.0310(7) Uani 1 1 d . . .
H2D1 H 0.8632 0.4479 0.2131 0.037 Uiso 1 1 calc R . .
H2D2 H 0.9775 0.5085 0.1932 0.037 Uiso 1 1 calc R . .
O3D O 0.8053(2) 0.48295(12) 0.13614(8) 0.0305(5) Uani 1 1 d . . .
C3DA C 0.7190(3) 0.53964(16) 0.13338(11) 0.0211(6) Uani 1 1 d . . .
C4D C 0.6228(3) 0.54705(15) 0.08664(11) 0.0193(6) Uani 1 1 d . . .
H4D H 0.6071 0.5120 0.0510 0.023 Uiso 1 1 calc R . .
C4DA C 0.5516(3) 0.61055(15) 0.09680(10) 0.0166(5) Uani 1 1 d . . .
O5D O 0.44377(18) 0.62601(10) 0.05679(7) 0.0184(4) Uani 1 1 d . . .
C6D C 0.3972(3) 0.69377(16) 0.08004(11) 0.0179(6) Uani 1 1 d . . .
O6D O 0.29902(19) 0.71653(11) 0.05622(8) 0.0228(4) Uani 1 1 d . . .
C7D C 0.4873(3) 0.72987(15) 0.13895(10) 0.0167(5) Uani 1 1 d . . .
C7DA C 0.5762(3) 0.66473(15) 0.14743(10) 0.0167(5) Uani 1 1 d . . .
C8D C 0.6711(3) 0.65401(15) 0.19454(11) 0.0187(6) Uani 1 1 d . . .
H8D H 0.6867 0.6885 0.2303 0.022 Uiso 1 1 calc R . .
C8DA C 0.7402(3) 0.59015(16) 0.18550(11) 0.0193(6) Uani 1 1 d . . .
C9D C 0.4009(3) 0.73986(17) 0.18449(11) 0.0215(6) Uani 1 1 d . . .
H9D1 H 0.4589 0.7597 0.2221 0.032 Uiso 1 1 calc R . .
H9D2 H 0.3476 0.6866 0.1862 0.032 Uiso 1 1 calc R . .
H9D3 H 0.3407 0.7797 0.1745 0.032 Uiso 1 1 calc R . .
N10D N 0.5588(2) 0.81161(13) 0.13347(9) 0.0177(5) Uani 1 1 d D . .
H10D H 0.565(3) 0.8496(14) 0.1632(9) 0.021 Uiso 1 1 d D . .
P11D P 0.68255(7) 0.82443(4) 0.09755(3) 0.01685(15) Uani 1 1 d . . .
O11D O 0.64811(19) 0.77872(11) 0.03832(7) 0.0230(4) Uani 1 1 d . . .
C12D C 0.7187(3) 0.93448(16) 0.10062(11) 0.0220(6) Uani 1 1 d . . .
C13D C 0.8494(3) 0.97406(17) 0.10756(12) 0.0277(7) Uani 1 1 d . . .
H13D H 0.9210 0.9427 0.1115 0.033 Uiso 1 1 calc R . .
C14D C 0.8779(3) 1.05859(19) 0.10895(13) 0.0353(8) Uani 1 1 d . . .
H14D H 0.9684 1.0848 0.1143 0.042 Uiso 1 1 calc R . .
C15D C 0.7773(4) 1.1035(2) 0.10277(18) 0.0532(10) Uani 1 1 d . . .
H15D H 0.7969 1.1616 0.1041 0.064 Uiso 1 1 calc R . .
C16D C 0.6465(4) 1.0657(2) 0.0945(2) 0.0814(17) Uani 1 1 d . . .
H16D H 0.5757 1.0976 0.0899 0.098 Uiso 1 1 calc R . .
C17D C 0.6172(4) 0.9808(2) 0.09282(19) 0.0572(12) Uani 1 1 d . . .
H17D H 0.5263 0.9548 0.0862 0.069 Uiso 1 1 calc R . .
C18D C 0.8308(3) 0.79541(16) 0.13843(11) 0.0183(6) Uani 1 1 d . . .
C19D C 0.8729(3) 0.82797(17) 0.19642(11) 0.0228(6) Uani 1 1 d . . .
H19D H 0.8240 0.8655 0.2136 0.027 Uiso 1 1 calc R . .
C20D C 0.9849(3) 0.80603(18) 0.22889(12) 0.0267(6) Uani 1 1 d . . .
H20D H 1.0131 0.8287 0.2682 0.032 Uiso 1 1 calc R . .
C21D C 1.0565(3) 0.75106(18) 0.20441(13) 0.0288(7) Uani 1 1 d . . .
H21D H 1.1336 0.7359 0.2268 0.035 Uiso 1 1 calc R . .
C22D C 1.0148(3) 0.71837(18) 0.14705(13) 0.0296(7) Uani 1 1 d . . .
H22D H 1.0634 0.6805 0.1301 0.035 Uiso 1 1 calc R . .
C23D C 0.9021(3) 0.74050(16) 0.11402(12) 0.0237(6) Uani 1 1 d . . .
H23D H 0.8741 0.7178 0.0747 0.028 Uiso 1 1 calc R . .
O1E O 0.5900(3) 0.92323(13) 0.24152(9) 0.0449(6) Uani 1 1 d DU . .
H1E H 0.602(4) 0.890(2) 0.2650(14) 0.067 Uiso 1 1 d D . .
C1E C 0.6475(5) 1.0052(2) 0.26740(15) 0.0583(12) Uani 1 1 d DU . .
H1E1 H 0.6274 1.0148 0.3070 0.070 Uiso 1 1 calc R . .
C2E C 0.7944(5) 1.0218(3) 0.27039(19) 0.0916(18) Uani 1 1 d DU . .
H2E1 H 0.8378 0.9830 0.2930 0.137 Uiso 1 1 calc R . .
H2E2 H 0.8293 1.0783 0.2888 0.137 Uiso 1 1 calc R . .
H2E3 H 0.8136 1.0151 0.2314 0.137 Uiso 1 1 calc R . .
C3E C 0.5983(7) 1.0660(3) 0.2338(3) 0.128(2) Uani 1 1 d DU . .
H3E1 H 0.5004 1.0600 0.2294 0.192 Uiso 1 1 calc R . .
H3E2 H 0.6226 1.0584 0.1958 0.192 Uiso 1 1 calc R . .
H3E3 H 0.6385 1.1212 0.2534 0.192 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8AA O1A C2A 105.3(2) . . ?
O1A C2A O3A 107.9(2) . . ?
O1A C2A H2A1 110.1 . . ?
O3A C2A H2A1 110.1 . . ?
O1A C2A H2A2 110.1 . . ?
O3A C2A H2A2 110.1 . . ?
H2A1 C2A H2A2 108.4 . . ?
C3AA O3A C2A 105.55(19) . . ?
C4A C3AA O3A 127.1(2) . . ?
C4A C3AA C8AA 123.6(2) . . ?
O3A C3AA C8AA 109.2(2) . . ?
C3AA C4A C4AA 113.2(2) . . ?
C3AA C4A H4A 123.4 . . ?
C4AA C4A H4A 123.4 . . ?
C7AA C4AA C4A 124.3(2) . . ?
C7AA C4AA O5A 112.6(2) . . ?
C4A C4AA O5A 123.1(2) . . ?
C6A O5A C4AA 108.05(19) . . ?
O6A C6A O5A 121.9(2) . . ?
O6A C6A C7A 128.1(2) . . ?
O5A C6A C7A 109.8(2) . . ?
N10A C7A C7AA 114.6(2) . . ?
N10A C7A C9A 107.1(2) . . ?
C7AA C7A C9A 114.6(2) . . ?
N10A C7A C6A 111.76(19) . . ?
C7AA C7A C6A 100.93(19) . . ?
C9A C7A C6A 107.7(2) . . ?
C4AA C7AA C8A 121.4(2) . . ?
C4AA C7AA C7A 108.5(2) . . ?
C8A C7AA C7A 130.1(2) . . ?
C8AA C8A C7AA 114.8(2) . . ?
C8AA C8A H8A 122.6 . . ?
C7AA C8A H8A 122.6 . . ?
C8A C8AA O1A 127.4(2) . . ?
C8A C8AA C3AA 122.6(2) . . ?
O1A C8AA C3AA 109.9(2) . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A N10A P11A 119.69(17) . . ?
C7A N10A H10A 111.1(18) . . ?
P11A N10A H10A 114.6(18) . . ?
O11A P11A N10A 111.45(11) . . ?
O11A P11A C12A 113.67(11) . . ?
N10A P11A C12A 104.13(12) . . ?
O11A P11A C18A 110.46(11) . . ?
N10A P11A C18A 109.36(12) . . ?
C12A P11A C18A 107.49(12) . . ?
C17A C12A C13A 118.5(3) . . ?
C17A C12A P11A 124.6(2) . . ?
C13A C12A P11A 117.0(2) . . ?
C14A C13A C12A 120.8(3) . . ?
C14A C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
C15A C14A C13A 120.5(3) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 119.6(3) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C15A C16A C17A 120.5(3) . . ?
C15A C16A H16A 119.7 . . ?
C17A C16A H16A 119.7 . . ?
C12A C17A C16A 120.1(3) . . ?
C12A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C19A C18A C23A 119.1(3) . . ?
C19A C18A P11A 118.7(2) . . ?
C23A C18A P11A 122.0(2) . . ?
C18A C19A C20A 120.0(3) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C21A C20A C19A 120.8(3) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C22A C21A C20A 119.3(3) . . ?
C22A C21A H21A 120.4 . . ?
C20A C21A H21A 120.4 . . ?
C21A C22A C23A 120.7(3) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A C18A 120.0(3) . . ?
C22A C23A H23A 120.0 . . ?
C18A C23A H23A 120.0 . . ?
C8BA O1B C2B 106.2(2) . . ?
O1B C2B O3B 108.7(2) . . ?
O1B C2B H2B1 109.9 . . ?
O3B C2B H2B1 109.9 . . ?
O1B C2B H2B2 109.9 . . ?
O3B C2B H2B2 109.9 . . ?
H2B1 C2B H2B2 108.3 . . ?
C3BA O3B C2B 105.6(2) . . ?
C4B C3BA O3B 126.8(2) . . ?
C4B C3BA C8BA 123.5(3) . . ?
O3B C3BA C8BA 109.7(2) . . ?
C3BA C4B C4BA 112.9(2) . . ?
C3BA C4B H4B 123.5 . . ?
C4BA C4B H4B 123.5 . . ?
C4B C4BA C7BA 124.8(2) . . ?
C4B C4BA O5B 122.5(2) . . ?
C7BA C4BA O5B 112.6(2) . . ?
C6B O5B C4BA 107.66(19) . . ?
O6B C6B O5B 121.5(2) . . ?
O6B C6B C7B 128.2(2) . . ?
O5B C6B C7B 110.3(2) . . ?
N10B C7B C7BA 113.0(2) . . ?
N10B C7B C9B 108.0(2) . . ?
C7BA C7B C9B 114.8(2) . . ?
N10B C7B C6B 109.22(19) . . ?
C7BA C7B C6B 100.6(2) . . ?
C9B C7B C6B 111.0(2) . . ?
C4BA C7BA C8B 121.1(2) . . ?
C4BA C7BA C7B 108.2(2) . . ?
C8B C7BA C7B 130.7(2) . . ?
C8BA C8B C7BA 114.6(2) . . ?
C8BA C8B H8B 122.7 . . ?
C7BA C8B H8B 122.7 . . ?
C8B C8BA O1B 127.9(2) . . ?
C8B C8BA C3BA 122.8(3) . . ?
O1B C8BA C3BA 109.3(2) . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B N10B P11B 126.74(17) . . ?
C7B N10B H10B 109.4(18) . . ?
P11B N10B H10B 115.3(18) . . ?
O11B P11B N10B 117.35(11) . . ?
O11B P11B C18B 111.21(12) . . ?
N10B P11B C18B 106.35(12) . . ?
O11B P11B C12B 113.11(11) . . ?
N10B P11B C12B 101.52(12) . . ?
C18B P11B C12B 106.32(12) . . ?
C13B C12B C17B 119.1(2) . . ?
C13B C12B P11B 123.3(2) . . ?
C17B C12B P11B 117.6(2) . . ?
C12B C13B C14B 120.6(3) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C15B C14B C13B 119.6(3) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C16B C15B C14B 120.3(3) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15B C16B C17B 120.2(3) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C16B C17B C12B 120.1(3) . . ?
C16B C17B H17B 119.9 . . ?
C12B C17B H17B 119.9 . . ?
C23B C18B C19B 118.9(3) . . ?
C23B C18B P11B 120.2(2) . . ?
C19B C18B P11B 120.8(2) . . ?
C20B C19B C18B 120.7(3) . . ?
C20B C19B H19B 119.7 . . ?
C18B C19B H19B 119.7 . . ?
C19B C20B C21B 119.9(3) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 120.3(3) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C21B C22B C23B 119.9(3) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C18B C23B C22B 120.3(3) . . ?
C18B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C8CA O1C C2C 105.4(2) . . ?
O1C C2C O3C 107.8(2) . . ?
O1C C2C H2C1 110.1 . . ?
O3C C2C H2C1 110.1 . . ?
O1C C2C H2C2 110.1 . . ?
O3C C2C H2C2 110.1 . . ?
H2C1 C2C H2C2 108.5 . . ?
C3CA O3C C2C 105.5(2) . . ?
O3C C3CA C4C 126.9(2) . . ?
O3C C3CA C8CA 109.6(2) . . ?
C4C C3CA C8CA 123.4(3) . . ?
C3CA C4C C4CA 113.3(2) . . ?
C3CA C4C H4C 123.4 . . ?
C4CA C4C H4C 123.4 . . ?
C7CA C4CA C4C 124.1(2) . . ?
C7CA C4CA O5C 112.5(2) . . ?
C4C C4CA O5C 123.4(2) . . ?
C6C O5C C4CA 107.93(19) . . ?
O6C C6C O5C 121.2(2) . . ?
O6C C6C C7C 128.4(2) . . ?
O5C C6C C7C 110.1(2) . . ?
N10C C7C C7CA 114.5(2) . . ?
N10C C7C C9C 106.1(2) . . ?
C7CA C7C C9C 114.6(2) . . ?
N10C C7C C6C 112.43(19) . . ?
C7CA C7C C6C 101.1(2) . . ?
C9C C7C C6C 108.2(2) . . ?
C4CA C7CA C8C 121.2(2) . . ?
C4CA C7CA C7C 108.3(2) . . ?
C8C C7CA C7C 130.4(2) . . ?
C8CA C8C C7CA 115.2(2) . . ?
C8CA C8C H8C 122.4 . . ?
C7CA C8C H8C 122.4 . . ?
C8C C8CA O1C 127.7(2) . . ?
C8C C8CA C3CA 122.7(2) . . ?
O1C C8CA C3CA 109.6(2) . . ?
C7C C9C H9C1 109.5 . . ?
C7C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C7C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C7C N10C P11C 122.32(17) . . ?
C7C N10C H10C 109.8(18) . . ?
P11C N10C H10C 114.4(18) . . ?
O11C P11C N10C 111.44(11) . . ?
O11C P11C C12C 115.43(12) . . ?
N10C P11C C12C 101.69(12) . . ?
O11C P11C C18C 110.14(12) . . ?
N10C P11C C18C 110.15(12) . . ?
C12C P11C C18C 107.62(13) . . ?
C17C C12C C13C 118.7(3) . . ?
C17C C12C P11C 120.3(2) . . ?
C13C C12C P11C 120.8(2) . . ?
C14C C13C C12C 120.5(3) . . ?
C14C C13C H13C 119.8 . . ?
C12C C13C H13C 119.8 . . ?
C15C C14C C13C 120.3(3) . . ?
C15C C14C H14C 119.9 . . ?
C13C C14C H14C 119.9 . . ?
C14C C15C C16C 120.2(3) . . ?
C14C C15C H15C 119.9 . . ?
C16C C15C H15C 119.9 . . ?
C17C C16C C15C 119.7(3) . . ?
C17C C16C H16C 120.1 . . ?
C15C C16C H16C 120.1 . . ?
C16C C17C C12C 120.6(3) . . ?
C16C C17C H17C 119.7 . . ?
C12C C17C H17C 119.7 . . ?
C23C C18C C19C 119.1(3) . . ?
C23C C18C P11C 121.0(2) . . ?
C19C C18C P11C 119.6(2) . . ?
C20C C19C C18C 120.1(3) . . ?
C20C C19C H19C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C19C C20C C21C 120.2(3) . . ?
C19C C20C H20C 119.9 . . ?
C21C C20C H20C 119.9 . . ?
C22C C21C C20C 120.0(3) . . ?
C22C C21C H21C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C21C C22C C23C 120.4(3) . . ?
C21C C22C H22C 119.8 . . ?
C23C C22C H22C 119.8 . . ?
C22C C23C C18C 120.2(3) . . ?
C22C C23C H23C 119.9 . . ?
C18C C23C H23C 119.9 . . ?
C8DA O1D C2D 105.5(2) . . ?
O1D C2D O3D 109.3(2) . . ?
O1D C2D H2D1 109.8 . . ?
O3D C2D H2D1 109.8 . . ?
O1D C2D H2D2 109.8 . . ?
O3D C2D H2D2 109.8 . . ?
H2D1 C2D H2D2 108.3 . . ?
C3DA O3D C2D 105.6(2) . . ?
O3D C3DA C4D 126.5(2) . . ?
O3D C3DA C8DA 110.3(2) . . ?
C4D C3DA C8DA 123.2(3) . . ?
C3DA C4D C4DA 113.1(2) . . ?
C3DA C4D H4D 123.4 . . ?
C4DA C4D H4D 123.4 . . ?
C4D C4DA C7DA 124.6(2) . . ?
C4D C4DA O5D 122.9(2) . . ?
C7DA C4DA O5D 112.5(2) . . ?
C6D O5D C4DA 107.94(19) . . ?
O6D C6D O5D 121.5(2) . . ?
O6D C6D C7D 128.3(2) . . ?
O5D C6D C7D 110.1(2) . . ?
N10D C7D C7DA 114.4(2) . . ?
N10D C7D C9D 109.0(2) . . ?
C7DA C7D C9D 114.0(2) . . ?
N10D C7D C6D 108.46(19) . . ?
C7DA C7D C6D 100.6(2) . . ?
C9D C7D C6D 109.9(2) . . ?
C4DA C7DA C8D 120.8(2) . . ?
C4DA C7DA C7D 108.1(2) . . ?
C8D C7DA C7D 131.1(2) . . ?
C8DA C8D C7DA 115.0(2) . . ?
C8DA C8D H8D 122.5 . . ?
C7DA C8D H8D 122.5 . . ?
C8D C8DA C3DA 123.1(3) . . ?
C8D C8DA O1D 127.7(2) . . ?
C3DA C8DA O1D 109.2(2) . . ?
C7D C9D H9D1 109.5 . . ?
C7D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C7D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C7D N10D P11D 123.26(17) . . ?
C7D N10D H10D 114.8(17) . . ?
P11D N10D H10D 114.6(18) . . ?
O11D P11D N10D 113.02(11) . . ?
O11D P11D C12D 114.61(11) . . ?
N10D P11D C12D 103.11(12) . . ?
O11D P11D C18D 111.21(12) . . ?
N10D P11D C18D 109.11(11) . . ?
C12D P11D C18D 105.18(12) . . ?
C17D C12D C13D 118.2(3) . . ?
C17D C12D P11D 120.9(2) . . ?
C13D C12D P11D 120.8(2) . . ?
C12D C13D C14D 121.2(3) . . ?
C12D C13D H13D 119.4 . . ?
C14D C13D H13D 119.4 . . ?
C15D C14D C13D 120.0(3) . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C14D C15D C16D 120.1(3) . . ?
C14D C15D H15D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C15D C16D C17D 120.3(4) . . ?
C15D C16D H16D 119.9 . . ?
C17D C16D H16D 119.9 . . ?
C12D C17D C16D 120.3(3) . . ?
C12D C17D H17D 119.9 . . ?
C16D C17D H17D 119.9 . . ?
C23D C18D C19D 119.3(3) . . ?
C23D C18D P11D 121.5(2) . . ?
C19D C18D P11D 119.2(2) . . ?
C20D C19D C18D 120.4(3) . . ?
C20D C19D H19D 119.8 . . ?
C18D C19D H19D 119.8 . . ?
C19D C20D C21D 120.3(3) . . ?
C19D C20D H20D 119.9 . . ?
C21D C20D H20D 119.9 . . ?
C22D C21D C20D 119.5(3) . . ?
C22D C21D H21D 120.3 . . ?
C20D C21D H21D 120.3 . . ?
C21D C22D C23D 120.5(3) . . ?
C21D C22D H22D 119.8 . . ?
C23D C22D H22D 119.8 . . ?
C18D C23D C22D 120.0(3) . . ?
C18D C23D H23D 120.0 . . ?
C22D C23D H23D 120.0 . . ?
C1E O1E H1E 111(3) . . ?
O1E C1E C3E 112.0(4) . . ?
O1E C1E C2E 112.5(3) . . ?
C3E C1E C2E 103.3(4) . . ?
O1E C1E H1E1 109.6 . . ?
C3E C1E H1E1 109.6 . . ?
C2E C1E H1E1 109.6 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C1E C3E H3E1 109.5 . . ?
C1E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
C1E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C8AA 1.381(3) . ?
O1A C2A 1.424(3) . ?
C2A O3A 1.440(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
O3A C3AA 1.375(3) . ?
C3AA C4A 1.374(4) . ?
C3AA C8AA 1.392(3) . ?
C4A C4AA 1.385(4) . ?
C4A H4A 0.9500 . ?
C4AA C7AA 1.382(3) . ?
C4AA O5A 1.399(3) . ?
O5A C6A 1.379(3) . ?
C6A O6A 1.185(3) . ?
C6A C7A 1.554(3) . ?
C7A N10A 1.474(3) . ?
C7A C7AA 1.503(4) . ?
C7A C9A 1.521(3) . ?
C7AA C8A 1.395(4) . ?
C8A C8AA 1.369(4) . ?
C8A H8A 0.9500 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
N10A P11A 1.664(2) . ?
N10A H10A 0.870(17) . ?
P11A O11A 1.4778(18) . ?
P11A C12A 1.797(3) . ?
P11A C18A 1.806(3) . ?
C12A C17A 1.386(4) . ?
C12A C13A 1.388(4) . ?
C13A C14A 1.378(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.365(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.377(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.386(4) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.383(4) . ?
C18A C23A 1.401(4) . ?
C19A C20A 1.388(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.384(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.377(4) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.385(4) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
O1B C8BA 1.382(3) . ?
O1B C2B 1.414(3) . ?
C2B O3B 1.432(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
O3B C3BA 1.377(3) . ?
C3BA C4B 1.373(4) . ?
C3BA C8BA 1.393(4) . ?
C4B C4BA 1.376(4) . ?
C4B H4B 0.9500 . ?
C4BA C7BA 1.382(3) . ?
C4BA O5B 1.401(3) . ?
O5B C6B 1.371(3) . ?
C6B O6B 1.192(3) . ?
C6B C7B 1.547(3) . ?
C7B N10B 1.483(3) . ?
C7B C7BA 1.506(4) . ?
C7B C9B 1.521(3) . ?
C7BA C8B 1.395(4) . ?
C8B C8BA 1.366(4) . ?
C8B H8B 0.9500 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
N10B P11B 1.656(2) . ?
N10B H10B 0.883(17) . ?
P11B O11B 1.4883(18) . ?
P11B C18B 1.796(3) . ?
P11B C12B 1.807(3) . ?
C12B C13B 1.391(4) . ?
C12B C17B 1.396(4) . ?
C13B C14B 1.393(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.385(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.382(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.390(4) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C23B 1.386(4) . ?
C18B C19B 1.402(4) . ?
C19B C20B 1.377(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.383(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.383(4) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.395(4) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
O1C C8CA 1.381(3) . ?
O1C C2C 1.429(3) . ?
C2C O3C 1.435(3) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
O3C C3CA 1.374(3) . ?
C3CA C4C 1.374(4) . ?
C3CA C8CA 1.389(3) . ?
C4C C4CA 1.388(4) . ?
C4C H4C 0.9500 . ?
C4CA C7CA 1.382(3) . ?
C4CA O5C 1.400(3) . ?
O5C C6C 1.372(3) . ?
C6C O6C 1.193(3) . ?
C6C C7C 1.545(3) . ?
C7C N10C 1.475(3) . ?
C7C C7CA 1.501(4) . ?
C7C C9C 1.521(3) . ?
C7CA C8C 1.393(4) . ?
C8C C8CA 1.363(4) . ?
C8C H8C 0.9500 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
N10C P11C 1.653(2) . ?
N10C H10C 0.873(17) . ?
P11C O11C 1.4822(19) . ?
P11C C12C 1.799(3) . ?
P11C C18C 1.802(3) . ?
C12C C17C 1.388(4) . ?
C12C C13C 1.389(4) . ?
C13C C14C 1.383(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.363(5) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.387(5) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.381(4) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
C18C C23C 1.395(4) . ?
C18C C19C 1.396(4) . ?
C19C C20C 1.379(4) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.385(4) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.376(4) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.380(4) . ?
C22C H22C 0.9500 . ?
C23C H23C 0.9500 . ?
O1D C8DA 1.390(3) . ?
O1D C2D 1.418(3) . ?
C2D O3D 1.426(3) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
O3D C3DA 1.369(3) . ?
C3DA C4D 1.378(4) . ?
C3DA C8DA 1.386(3) . ?
C4D C4DA 1.380(4) . ?
C4D H4D 0.9500 . ?
C4DA C7DA 1.387(3) . ?
C4DA O5D 1.395(3) . ?
O5D C6D 1.376(3) . ?
C6D O6D 1.191(3) . ?
C6D C7D 1.547(3) . ?
C7D N10D 1.478(3) . ?
C7D C7DA 1.507(4) . ?
C7D C9D 1.524(3) . ?
C7DA C8D 1.392(4) . ?
C8D C8DA 1.366(4) . ?
C8D H8D 0.9500 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
N10D P11D 1.651(2) . ?
N10D H10D 0.882(17) . ?
P11D O11D 1.4873(18) . ?
P11D C12D 1.798(3) . ?
P11D C18D 1.804(3) . ?
C12D C17D 1.369(4) . ?
C12D C13D 1.383(4) . ?
C13D C14D 1.384(4) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.344(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.371(5) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.389(5) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
C18D C23D 1.382(4) . ?
C18D C19D 1.397(4) . ?
C19D C20D 1.379(4) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.385(4) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.384(4) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.392(4) . ?
C22D H22D 0.9500 . ?
C23D H23D 0.9500 . ?
O1E C1E 1.430(4) . ?
O1E H1E 0.829(18) . ?
C1E C3E 1.437(5) . ?
C1E C2E 1.481(5) . ?
C1E H1E1 1.0000 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1E H1E O11C 0.829(18) 1.955(19) 2.780(3) 174(4) .
N10A H10A O11D 0.870(17) 2.34(2) 3.134(3) 153(2) 2_665
N10C H10C O11B 0.873(17) 2.202(18) 3.050(3) 164(3) 2_666
N10D H10D O1E 0.882(17) 2.072(18) 2.945(3) 170(3) .
C9A H9A2 O3D 0.98 2.53 3.425(3) 152.1 .
C9A H9A3 O5D 0.98 2.51 3.241(3) 131.1 2_665
C9A H9A3 O11D 0.98 2.45 3.303(3) 144.7 2_665
C8A H8A O11D 0.95 2.59 3.403(3) 143.3 2_665
C8B H8B O11A 0.95 2.41 3.321(3) 160.0 .
C9B H9B3 O11A 0.98 2.51 3.454(3) 161.3 .
C9C H9C1 O5B 0.98 2.51 3.276(3) 134.8 2_666
C9C H9C2 O3B 0.98 2.47 3.398(3) 157.0 .
C15B H15B O6C 0.95 2.55 3.314(4) 138.1 1_545
C15C H15C O6B 0.95 2.53 3.385(4) 149.5 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8AA O1A C2A O3A 14.4(3) . . . . ?
O1A C2A O3A C3AA -14.2(3) . . . . ?
C2A O3A C3AA C4A -173.3(3) . . . . ?
C2A O3A C3AA C8AA 8.4(3) . . . . ?
O3A C3AA C4A C4AA -179.0(2) . . . . ?
C8AA C3AA C4A C4AA -0.9(4) . . . . ?
C3AA C4A C4AA C7AA -0.4(4) . . . . ?
C3AA C4A C4AA O5A 178.9(2) . . . . ?
C7AA C4AA O5A C6A -2.9(3) . . . . ?
C4A C4AA O5A C6A 177.6(2) . . . . ?
C4AA O5A C6A O6A 175.0(2) . . . . ?
C4AA O5A C6A C7A 0.2(3) . . . . ?
O6A C6A C7A N10A 65.6(3) . . . . ?
O5A C6A C7A N10A -120.0(2) . . . . ?
O6A C6A C7A C7AA -172.2(3) . . . . ?
O5A C6A C7A C7AA 2.2(2) . . . . ?
O6A C6A C7A C9A -51.8(3) . . . . ?
O5A C6A C7A C9A 122.6(2) . . . . ?
C4A C4AA C7AA C8A 2.0(4) . . . . ?
O5A C4AA C7AA C8A -177.4(2) . . . . ?
C4A C4AA C7AA C7A -176.1(2) . . . . ?
O5A C4AA C7AA C7A 4.4(3) . . . . ?
N10A C7A C7AA C4AA 116.4(2) . . . . ?
C9A C7A C7AA C4AA -119.2(2) . . . . ?
C6A C7A C7AA C4AA -3.8(2) . . . . ?
N10A C7A C7AA C8A -61.6(3) . . . . ?
C9A C7A C7AA C8A 62.8(3) . . . . ?
C6A C7A C7AA C8A 178.2(2) . . . . ?
C4AA C7AA C8A C8AA -2.1(4) . . . . ?
C7A C7AA C8A C8AA 175.6(2) . . . . ?
C7AA C8A C8AA O1A 179.1(2) . . . . ?
C7AA C8A C8AA C3AA 0.8(4) . . . . ?
C2A O1A C8AA C8A 172.2(3) . . . . ?
C2A O1A C8AA C3AA -9.4(3) . . . . ?
C4A C3AA C8AA C8A 0.7(4) . . . . ?
O3A C3AA C8AA C8A 179.1(2) . . . . ?
C4A C3AA C8AA O1A -177.8(2) . . . . ?
O3A C3AA C8AA O1A 0.6(3) . . . . ?
C7AA C7A N10A P11A -53.0(3) . . . . ?
C9A C7A N10A P11A 178.68(18) . . . . ?
C6A C7A N10A P11A 61.0(3) . . . . ?
C7A N10A P11A O11A -45.1(2) . . . . ?
C7A N10A P11A C12A -168.04(19) . . . . ?
C7A N10A P11A C18A 77.3(2) . . . . ?
O11A P11A C12A C17A -160.7(3) . . . . ?
N10A P11A C12A C17A -39.2(3) . . . . ?
C18A P11A C12A C17A 76.7(3) . . . . ?
O11A P11A C12A C13A 18.3(3) . . . . ?
N10A P11A C12A C13A 139.8(2) . . . . ?
C18A P11A C12A C13A -104.2(3) . . . . ?
C17A C12A C13A C14A -0.1(5) . . . . ?
P11A C12A C13A C14A -179.2(3) . . . . ?
C12A C13A C14A C15A 0.3(6) . . . . ?
C13A C14A C15A C16A -0.8(6) . . . . ?
C14A C15A C16A C17A 1.1(5) . . . . ?
C13A C12A C17A C16A 0.5(5) . . . . ?
P11A C12A C17A C16A 179.4(3) . . . . ?
C15A C16A C17A C12A -1.0(5) . . . . ?
O11A P11A C18A C19A 2.0(2) . . . . ?
N10A P11A C18A C19A -121.1(2) . . . . ?
C12A P11A C18A C19A 126.5(2) . . . . ?
O11A P11A C18A C23A 178.2(2) . . . . ?
N10A P11A C18A C23A 55.2(2) . . . . ?
C12A P11A C18A C23A -57.3(2) . . . . ?
C23A C18A C19A C20A -1.4(4) . . . . ?
P11A C18A C19A C20A 174.9(2) . . . . ?
C18A C19A C20A C21A 0.2(4) . . . . ?
C19A C20A C21A C22A 1.2(4) . . . . ?
C20A C21A C22A C23A -1.2(4) . . . . ?
C21A C22A C23A C18A -0.1(4) . . . . ?
C19A C18A C23A C22A 1.4(4) . . . . ?
P11A C18A C23A C22A -174.8(2) . . . . ?
C8BA O1B C2B O3B -6.9(3) . . . . ?
O1B C2B O3B C3BA 7.3(3) . . . . ?
C2B O3B C3BA C4B 174.9(3) . . . . ?
C2B O3B C3BA C8BA -4.9(3) . . . . ?
O3B C3BA C4B C4BA 178.7(2) . . . . ?
C8BA C3BA C4B C4BA -1.5(4) . . . . ?
C3BA C4B C4BA C7BA -2.4(4) . . . . ?
C3BA C4B C4BA O5B 175.9(2) . . . . ?
C4B C4BA O5B C6B -177.7(2) . . . . ?
C7BA C4BA O5B C6B 0.7(3) . . . . ?
C4BA O5B C6B O6B 174.9(2) . . . . ?
C4BA O5B C6B C7B -5.7(2) . . . . ?
O6B C6B C7B N10B 68.3(3) . . . . ?
O5B C6B C7B N10B -111.1(2) . . . . ?
O6B C6B C7B C7BA -172.7(3) . . . . ?
O5B C6B C7B C7BA 7.9(2) . . . . ?
O6B C6B C7B C9B -50.8(3) . . . . ?
O5B C6B C7B C9B 129.8(2) . . . . ?
C4B C4BA C7BA C8B 5.2(4) . . . . ?
O5B C4BA C7BA C8B -173.2(2) . . . . ?
C4B C4BA C7BA C7B -177.0(2) . . . . ?
O5B C4BA C7BA C7B 4.6(3) . . . . ?
N10B C7B C7BA C4BA 109.1(2) . . . . ?
C9B C7B C7BA C4BA -126.4(2) . . . . ?
C6B C7B C7BA C4BA -7.2(2) . . . . ?
N10B C7B C7BA C8B -73.5(3) . . . . ?
C9B C7B C7BA C8B 51.1(4) . . . . ?
C6B C7B C7BA C8B 170.2(3) . . . . ?
C4BA C7BA C8B C8BA -3.8(4) . . . . ?
C7B C7BA C8B C8BA 179.0(3) . . . . ?
C7BA C8B C8BA O1B -177.7(2) . . . . ?
C7BA C8B C8BA C3BA 0.1(4) . . . . ?
C2B O1B C8BA C8B -178.0(3) . . . . ?
C2B O1B C8BA C3BA 3.9(3) . . . . ?
C4B C3BA C8BA C8B 2.7(4) . . . . ?
O3B C3BA C8BA C8B -177.5(2) . . . . ?
C4B C3BA C8BA O1B -179.2(2) . . . . ?
O3B C3BA C8BA O1B 0.7(3) . . . . ?
C7BA C7B N10B P11B -39.8(3) . . . . ?
C9B C7B N10B P11B -167.93(19) . . . . ?
C6B C7B N10B P11B 71.2(3) . . . . ?
C7B N10B P11B O11B -55.6(3) . . . . ?
C7B N10B P11B C18B 69.6(2) . . . . ?
C7B N10B P11B C12B -179.4(2) . . . . ?
O11B P11B C12B C13B -152.9(2) . . . . ?
N10B P11B C12B C13B -26.2(3) . . . . ?
C18B P11B C12B C13B 84.8(3) . . . . ?
O11B P11B C12B C17B 28.6(3) . . . . ?
N10B P11B C12B C17B 155.2(2) . . . . ?
C18B P11B C12B C17B -93.7(2) . . . . ?
C17B C12B C13B C14B -0.6(4) . . . . ?
P11B C12B C13B C14B -179.2(2) . . . . ?
C12B C13B C14B C15B 1.3(4) . . . . ?
C13B C14B C15B C16B -0.3(5) . . . . ?
C14B C15B C16B C17B -1.3(5) . . . . ?
C15B C16B C17B C12B 2.0(4) . . . . ?
C13B C12B C17B C16B -1.1(4) . . . . ?
P11B C12B C17B C16B 177.6(2) . . . . ?
O11B P11B C18B C23B 2.8(3) . . . . ?
N10B P11B C18B C23B -126.0(2) . . . . ?
C12B P11B C18B C23B 126.4(2) . . . . ?
O11B P11B C18B C19B -175.7(2) . . . . ?
N10B P11B C18B C19B 55.5(2) . . . . ?
C12B P11B C18B C19B -52.1(2) . . . . ?
C23B C18B C19B C20B 0.9(4) . . . . ?
P11B C18B C19B C20B 179.4(2) . . . . ?
C18B C19B C20B C21B -0.5(4) . . . . ?
C19B C20B C21B C22B 0.1(4) . . . . ?
C20B C21B C22B C23B -0.2(4) . . . . ?
C19B C18B C23B C22B -0.9(4) . . . . ?
P11B C18B C23B C22B -179.5(2) . . . . ?
C21B C22B C23B C18B 0.6(4) . . . . ?
C8CA O1C C2C O3C -14.2(3) . . . . ?
O1C C2C O3C C3CA 14.2(3) . . . . ?
C2C O3C C3CA C4C 173.0(3) . . . . ?
C2C O3C C3CA C8CA -8.6(3) . . . . ?
O3C C3CA C4C C4CA 179.3(2) . . . . ?
C8CA C3CA C4C C4CA 1.1(4) . . . . ?
C3CA C4C C4CA C7CA 0.2(4) . . . . ?
C3CA C4C C4CA O5C 179.7(2) . . . . ?
C7CA C4CA O5C C6C 2.1(3) . . . . ?
C4C C4CA O5C C6C -177.5(2) . . . . ?
C4CA O5C C6C O6C -174.3(2) . . . . ?
C4CA O5C C6C C7C 0.1(3) . . . . ?
O6C C6C C7C N10C -65.5(3) . . . . ?
O5C C6C C7C N10C 120.6(2) . . . . ?
O6C C6C C7C C7CA 172.0(3) . . . . ?
O5C C6C C7C C7CA -1.9(2) . . . . ?
O6C C6C C7C C9C 51.2(3) . . . . ?
O5C C6C C7C C9C -122.6(2) . . . . ?
C4C C4CA C7CA C8C -1.8(4) . . . . ?
O5C C4CA C7CA C8C 178.6(2) . . . . ?
C4C C4CA C7CA C7C 176.2(2) . . . . ?
O5C C4CA C7CA C7C -3.3(3) . . . . ?
N10C C7C C7CA C4CA -118.0(2) . . . . ?
C9C C7C C7CA C4CA 119.1(2) . . . . ?
C6C C7C C7CA C4CA 3.0(2) . . . . ?
N10C C7C C7CA C8C 59.7(3) . . . . ?
C9C C7C C7CA C8C -63.2(4) . . . . ?
C6C C7C C7CA C8C -179.2(2) . . . . ?
C4CA C7CA C8C C8CA 2.0(4) . . . . ?
C7C C7CA C8C C8CA -175.5(2) . . . . ?
C7CA C8C C8CA O1C -179.7(2) . . . . ?
C7CA C8C C8CA C3CA -0.8(4) . . . . ?
C2C O1C C8CA C8C -172.0(3) . . . . ?
C2C O1C C8CA C3CA 9.0(3) . . . . ?
O3C C3CA C8CA C8C -179.2(2) . . . . ?
C4C C3CA C8CA C8C -0.8(4) . . . . ?
O3C C3CA C8CA O1C -0.2(3) . . . . ?
C4C C3CA C8CA O1C 178.2(2) . . . . ?
C7CA C7C N10C P11C 56.3(3) . . . . ?
C9C C7C N10C P11C -176.30(18) . . . . ?
C6C C7C N10C P11C -58.3(3) . . . . ?
C7C N10C P11C O11C 48.9(2) . . . . ?
C7C N10C P11C C12C 172.4(2) . . . . ?
C7C N10C P11C C18C -73.7(2) . . . . ?
O11C P11C C12C C17C -85.3(3) . . . . ?
N10C P11C C12C C17C 153.9(2) . . . . ?
C18C P11C C12C C17C 38.1(3) . . . . ?
O11C P11C C12C C13C 89.0(2) . . . . ?
N10C P11C C12C C13C -31.7(3) . . . . ?
C18C P11C C12C C13C -147.5(2) . . . . ?
C17C C12C C13C C14C 1.5(4) . . . . ?
P11C C12C C13C C14C -172.9(2) . . . . ?
C12C C13C C14C C15C 0.5(5) . . . . ?
C13C C14C C15C C16C -1.2(5) . . . . ?
C14C C15C C16C C17C 0.0(6) . . . . ?
C15C C16C C17C C12C 2.1(6) . . . . ?
C13C C12C C17C C16C -2.8(5) . . . . ?
P11C C12C C17C C16C 171.7(3) . . . . ?
O11C P11C C18C C23C -175.0(2) . . . . ?
N10C P11C C18C C23C -51.7(2) . . . . ?
C12C P11C C18C C23C 58.4(2) . . . . ?
O11C P11C C18C C19C -2.0(2) . . . . ?
N10C P11C C18C C19C 121.3(2) . . . . ?
C12C P11C C18C C19C -128.6(2) . . . . ?
C23C C18C C19C C20C 0.2(4) . . . . ?
P11C C18C C19C C20C -172.9(2) . . . . ?
C18C C19C C20C C21C 1.1(4) . . . . ?
C19C C20C C21C C22C -1.8(4) . . . . ?
C20C C21C C22C C23C 1.0(4) . . . . ?
C21C C22C C23C C18C 0.3(4) . . . . ?
C19C C18C C23C C22C -0.9(4) . . . . ?
P11C C18C C23C C22C 172.1(2) . . . . ?
C8DA O1D C2D O3D 2.2(3) . . . . ?
O1D C2D O3D C3DA -2.7(3) . . . . ?
C2D O3D C3DA C4D -177.3(3) . . . . ?
C2D O3D C3DA C8DA 2.1(3) . . . . ?
O3D C3DA C4D C4DA -179.7(2) . . . . ?
C8DA C3DA C4D C4DA 1.0(4) . . . . ?
C3DA C4D C4DA C7DA 2.9(4) . . . . ?
C3DA C4D C4DA O5D -175.8(2) . . . . ?
C4D C4DA O5D C6D -179.1(2) . . . . ?
C7DA C4DA O5D C6D 2.0(3) . . . . ?
C4DA O5D C6D O6D -174.5(2) . . . . ?
C4DA O5D C6D C7D 3.9(2) . . . . ?
O6D C6D C7D N10D -68.9(3) . . . . ?
O5D C6D C7D N10D 112.8(2) . . . . ?
O6D C6D C7D C7DA 170.7(3) . . . . ?
O5D C6D C7D C7DA -7.6(2) . . . . ?
O6D C6D C7D C9D 50.2(3) . . . . ?
O5D C6D C7D C9D -128.1(2) . . . . ?
C4D C4DA C7DA C8D -5.2(4) . . . . ?
O5D C4DA C7DA C8D 173.6(2) . . . . ?
C4D C4DA C7DA C7D 174.0(2) . . . . ?
O5D C4DA C7DA C7D -7.2(3) . . . . ?
N10D C7D C7DA C4DA -107.5(2) . . . . ?
C9D C7D C7DA C4DA 126.1(2) . . . . ?
C6D C7D C7DA C4DA 8.5(2) . . . . ?
N10D C7D C7DA C8D 71.6(3) . . . . ?
C9D C7D C7DA C8D -54.8(4) . . . . ?
C6D C7D C7DA C8D -172.4(3) . . . . ?
C4DA C7DA C8D C8DA 3.2(4) . . . . ?
C7D C7DA C8D C8DA -175.8(2) . . . . ?
C7DA C8D C8DA C3DA 0.4(4) . . . . ?
C7DA C8D C8DA O1D 178.9(2) . . . . ?
O3D C3DA C8DA C8D 177.9(2) . . . . ?
C4D C3DA C8DA C8D -2.7(4) . . . . ?
O3D C3DA C8DA O1D -0.9(3) . . . . ?
C4D C3DA C8DA O1D 178.6(2) . . . . ?
C2D O1D C8DA C8D -179.5(3) . . . . ?
C2D O1D C8DA C3DA -0.8(3) . . . . ?
C7DA C7D N10D P11D 39.4(3) . . . . ?
C9D C7D N10D P11D 168.36(18) . . . . ?
C6D C7D N10D P11D -72.0(3) . . . . ?
C7D N10D P11D O11D 50.9(2) . . . . ?
C7D N10D P11D C12D 175.2(2) . . . . ?
C7D N10D P11D C18D -73.4(2) . . . . ?
O11D P11D C12D C17D 81.1(3) . . . . ?
N10D P11D C12D C17D -42.1(3) . . . . ?
C18D P11D C12D C17D -156.4(3) . . . . ?
O11D P11D C12D C13D -95.1(2) . . . . ?
N10D P11D C12D C13D 141.7(2) . . . . ?
C18D P11D C12D C13D 27.4(2) . . . . ?
C17D C12D C13D C14D 2.6(4) . . . . ?
P11D C12D C13D C14D 178.8(2) . . . . ?
C12D C13D C14D C15D -0.8(5) . . . . ?
C13D C14D C15D C16D -0.7(6) . . . . ?
C14D C15D C16D C17D 0.4(7) . . . . ?
C13D C12D C17D C16D -2.8(6) . . . . ?
P11D C12D C17D C16D -179.1(4) . . . . ?
C15D C16D C17D C12D 1.4(8) . . . . ?
O11D P11D C18D C23D 3.1(2) . . . . ?
N10D P11D C18D C23D 128.4(2) . . . . ?
C12D P11D C18D C23D -121.5(2) . . . . ?
O11D P11D C18D C19D -175.62(19) . . . . ?
N10D P11D C18D C19D -50.3(2) . . . . ?
C12D P11D C18D C19D 59.8(2) . . . . ?
C23D C18D C19D C20D 0.5(4) . . . . ?
P11D C18D C19D C20D 179.2(2) . . . . ?
C18D C19D C20D C21D -0.4(4) . . . . ?
C19D C20D C21D C22D 0.1(4) . . . . ?
C20D C21D C22D C23D 0.2(4) . . . . ?
C19D C18D C23D C22D -0.2(4) . . . . ?
P11D C18D C23D C22D -178.9(2) . . . . ?
C21D C22D C23D C18D -0.1(4) . . . . ?
