#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104796
loop_
_publ_author_name
'Gholivand, Khodayar'
'Mostaanzadeh, Hossein'
'Koval, Tomas'
'Dusek, Michal'
'Erben, Mauricio F.'
'Stoeckli-Evans, Helen'
'Della Védova, Carlos O.'
_publ_section_title
;
 Syntheses, spectroscopic study and X-ray crystallography of some new
 phosphoramidates and lanthanide(III) complexes of
 N-(4-nitrobenzoyl)-N',N''-bis(morpholino)phosphoric
 triamide
;
_journal_coeditor_code           PS5006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              441
_journal_page_last               450
_journal_paper_doi               10.1107/S0108768110018550
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C15 H21 N4 O6 P'
_chemical_formula_sum            'C15 H21 N4 O6 P'
_chemical_formula_weight         384.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.881(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2973(12)
_cell_length_b                   11.1318(8)
_cell_length_c                   9.4354(7)
_cell_measurement_reflns_used    316
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1705.5(2)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19538
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0487
_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)+(0.0500P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                3709
_reflns_number_total             4958
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ps5006.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
P P1 0.72756(3) -0.15976(4) 0.43644(4) 0.01736(11) Uani d . 1 . .
O O1 0.75864(7) -0.18520(12) 0.58549(12) 0.0214(3) Uani d . 1 . .
O O2 0.53805(9) -0.43820(14) 0.29983(15) 0.0331(3) Uani d . 1 . .
O O4 0.88392(8) -0.03195(12) 0.44666(13) 0.0255(3) Uani d . 1 . .
O O5 1.18502(9) -0.06092(15) -0.01625(18) 0.0406(4) Uani d . 1 . .
O O6 1.12161(9) -0.20653(14) -0.12942(15) 0.0334(3) Uani d . 1 . .
N N1 0.65724(8) -0.25956(13) 0.38296(15) 0.0195(3) Uani d . 1 . .
N N2 0.68430(9) -0.02940(13) 0.40839(15) 0.0240(3) Uani d D 1 . .
N N3 0.80206(8) -0.16713(13) 0.32300(14) 0.0173(3) Uani d . 1 . .
H H3N 0.7924 -0.2087 0.2453 0.021 Uiso d R 1 B .
N N4 1.12866(9) -0.13335(14) -0.03249(16) 0.0237(3) Uani d . 1 . .
C C1 0.67575(11) -0.38799(17) 0.4032(2) 0.0242(4) Uani d . 1 . .
H H1A 0.7139 -0.3989 0.4896 0.029 Uiso calc R 1 . .
H H1B 0.7032 -0.4186 0.3208 0.029 Uiso calc R 1 . .
C C2 0.59725(12) -0.45904(19) 0.4182(2) 0.0294(4) Uani d . 1 . .
H H2A 0.6104 -0.5458 0.4243 0.035 Uiso calc R 1 . .
H H2B 0.5735 -0.4353 0.5072 0.035 Uiso calc R 1 . .
C C3 0.51835(11) -0.3135(2) 0.2909(2) 0.0324(4) Uani d . 1 . .
H H3A 0.4959 -0.2877 0.3802 0.039 Uiso calc R 1 . .
H H3B 0.4753 -0.3004 0.2119 0.039 Uiso calc R 1 . .
C C4 0.59334(10) -0.23747(19) 0.26617(19) 0.0254(4) Uani d . 1 . .
H H4A 0.6143 -0.2591 0.1741 0.030 Uiso calc R 1 . .
H H4B 0.5782 -0.1513 0.2633 0.030 Uiso calc R 1 . .
C C9 0.87345(10) -0.10135(15) 0.34665(17) 0.0184(3) Uani d . 1 . .
C C10 0.93955(10) -0.11669(15) 0.24531(17) 0.0176(3) Uani d . 1 . .
C C11 1.00347(11) -0.03303(16) 0.25795(19) 0.0217(3) Uani d . 1 . .
H H11A 1.0037 0.0282 0.3282 0.026 Uiso calc R 1 . .
C C12 1.06684(11) -0.03870(16) 0.16839(19) 0.0229(3) Uani d . 1 . .
H H12A 1.1103 0.0185 0.1753 0.028 Uiso calc R 1 B .
C C13 1.06469(10) -0.13000(16) 0.06906(17) 0.0191(3) Uani d . 1 . .
C C14 1.00412(10) -0.21729(16) 0.05804(18) 0.0212(3) Uani d . 1 . .
H H14A 1.0059 -0.2808 -0.0089 0.025 Uiso calc R 1 B .
C C15 0.94035(10) -0.21009(16) 0.14730(18) 0.0203(3) Uani d . 1 . .
H H15A 0.8977 -0.2685 0.1413 0.024 Uiso calc R 1 . .
C C5A 0.70139(11) 0.06211(15) 0.30444(19) 0.0279(4) Uani d D 1 B .
H H5AA 0.6526 0.0785 0.2373 0.033 Uiso calc R 1 A 1
H H5AB 0.7485 0.0395 0.2504 0.033 Uiso calc R 1 A 1
C C6A 0.7221(3) 0.1689(3) 0.4032(4) 0.0388(10) Uani d PD 0.55 B 1
H H6AA 0.7719 0.1486 0.4662 0.047 Uiso calc PR 0.55 B 1
H H6AB 0.7361 0.2384 0.3443 0.047 Uiso calc PR 0.55 B 1
C C7A 0.6402(3) 0.1081(3) 0.5808(4) 0.0345(8) Uani d PD 0.55 B 1
H H7AA 0.5951 0.1321 0.6390 0.041 Uiso calc PR 0.55 B 1
H H7AB 0.6893 0.0893 0.6461 0.041 Uiso calc PR 0.55 B 1
C C8A 0.6145(2) -0.0027(4) 0.4942(5) 0.0249(8) Uani d PD 0.55 B 1
H H8AA 0.6043 -0.0710 0.5575 0.030 Uiso calc PR 0.55 B 1
H H8AB 0.5637 0.0133 0.4318 0.030 Uiso calc PR 0.55 B 1
O O3A 0.6586(2) 0.2048(3) 0.4899(4) 0.0360(6) Uani d PD 0.55 B 1
O O3B 0.6765(3) 0.2305(4) 0.4420(4) 0.0360(6) Uani d PD 0.45 B 2
C C8B 0.6384(3) 0.0313(4) 0.5156(6) 0.0249(8) Uani d PD 0.45 B 2
H H8BA 0.6382 -0.0211 0.6003 0.030 Uiso calc PR 0.45 B 2
H H8BB 0.5806 0.0419 0.4764 0.030 Uiso calc PR 0.45 B 2
C C7B 0.6733(4) 0.1527(3) 0.5615(4) 0.0345(8) Uani d PD 0.45 B 2
H H7BA 0.6384 0.1893 0.6309 0.041 Uiso calc PR 0.45 B 2
H H7BB 0.7294 0.1422 0.6089 0.041 Uiso calc PR 0.45 B 2
C C6B 0.7341(4) 0.1843(3) 0.3512(6) 0.0388(10) Uani d PD 0.45 B 2
H H6BA 0.7893 0.1770 0.4030 0.047 Uiso calc PR 0.45 B 2
H H6BB 0.7381 0.2376 0.2681 0.047 Uiso calc PR 0.45 B 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P1 N2 . . 115.72(8) ?
O1 P1 N1 . . 109.59(7) ?
N2 P1 N1 . . 105.78(8) ?
O1 P1 N3 . . 112.74(7) ?
N2 P1 N3 . . 105.41(7) ?
N1 P1 N3 . . 107.03(7) ?
C3 O2 C2 . . 109.73(15) ?
C1 N1 C4 . . 112.60(14) ?
C1 N1 P1 . . 119.16(11) ?
C4 N1 P1 . . 123.18(12) ?
C5A N2 C8B . . 106.2(3) ?
C5A N2 C8A . . 115.3(2) ?
C5A N2 P1 . . 128.95(11) ?
C8B N2 P1 . . 122.4(3) ?
C8A N2 P1 . . 115.6(2) ?
C9 N3 P1 . . 121.00(11) ?
C9 N3 H3N . . 120.6 ?
P1 N3 H3N . . 118.2 ?
O5 N4 O6 . . 123.72(15) ?
O5 N4 C13 . . 117.84(15) ?
O6 N4 C13 . . 118.42(15) ?
N1 C1 C2 . . 110.66(15) ?
N1 C1 H1A . . 109.5 ?
C2 C1 H1A . . 109.5 ?
N1 C1 H1B . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 108.1 ?
O2 C2 C1 . . 111.10(15) ?
O2 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
O2 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
O2 C3 C4 . . 111.77(16) ?
O2 C3 H3A . . 109.3 ?
C4 C3 H3A . . 109.3 ?
O2 C3 H3B . . 109.3 ?
C4 C3 H3B . . 109.3 ?
H3A C3 H3B . . 107.9 ?
N1 C4 C3 . . 108.60(15) ?
N1 C4 H4A . . 110.0 ?
C3 C4 H4A . . 110.0 ?
N1 C4 H4B . . 110.0 ?
C3 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
O4 C9 N3 . . 121.52(15) ?
O4 C9 C10 . . 120.07(15) ?
N3 C9 C10 . . 118.42(14) ?
C15 C10 C11 . . 120.42(15) ?
C15 C10 C9 . . 123.55(15) ?
C11 C10 C9 . . 115.99(15) ?
C12 C11 C10 . . 120.37(16) ?
C12 C11 H11A . . 119.8 ?
C10 C11 H11A . . 119.8 ?
C13 C12 C11 . . 117.95(16) ?
C13 C12 H12A . . 121.0 ?
C11 C12 H12A . . 121.0 ?
C12 C13 C14 . . 123.02(15) ?
C12 C13 N4 . . 118.74(15) ?
C14 C13 N4 . . 118.22(15) ?
C13 C14 C15 . . 118.57(16) ?
C13 C14 H14A . . 120.7 ?
C15 C14 H14A . . 120.7 ?
C10 C15 C14 . . 119.58(15) ?
C10 C15 H15A . . 120.2 ?
C14 C15 H15A . . 120.2 ?
N2 C5A C6B . . 121.0(3) ?
N2 C5A C6A . . 100.28(19) ?
N2 C5A H5AA . . 111.7 ?
C6B C5A H5AA . . 105.4 ?
C6A C5A H5AA . . 111.7 ?
N2 C5A H5AB . . 111.7 ?
C6B C5A H5AB . . 96.3 ?
C6A C5A H5AB . . 111.7 ?
H5AA C5A H5AB . . 109.5 ?
O3A C6A C5A . . 115.6(3) ?
O3A C6A H6AA . . 108.4 ?
C5A C6A H6AA . . 108.4 ?
O3A C6A H6AB . . 108.4 ?
C5A C6A H6AB . . 108.4 ?
H6AA C6A H6AB . . 107.4 ?
O3A C7A C8A . . 110.6(3) ?
O3A C7A H7AA . . 109.5 ?
C8A C7A H7AA . . 109.5 ?
O3A C7A H7AB . . 109.5 ?
C8A C7A H7AB . . 109.5 ?
H7AA C7A H7AB . . 108.1 ?
N2 C8A C7A . . 105.5(2) ?
N2 C8A H8AA . . 110.6 ?
C7A C8A H8AA . . 110.6 ?
N2 C8A H8AB . . 110.6 ?
C7A C8A H8AB . . 110.6 ?
H8AA C8A H8AB . . 108.8 ?
C7A O3A C6A . . 109.5(3) ?
C6B O3B C7B . . 109.1(4) ?
N2 C8B C7B . . 113.9(3) ?
N2 C8B H8BA . . 108.8 ?
C7B C8B H8BA . . 108.8 ?
N2 C8B H8BB . . 108.8 ?
C7B C8B H8BB . . 108.8 ?
H8BA C8B H8BB . . 107.7 ?
O3B C7B C8B . . 110.7(4) ?
O3B C7B H7BA . . 109.5 ?
C8B C7B H7BA . . 109.5 ?
O3B C7B H7BB . . 109.5 ?
C8B C7B H7BB . . 109.5 ?
H7BA C7B H7BB . . 108.1 ?
O3B C6B C5A . . 105.5(3) ?
O3B C6B H6BA . . 110.6 ?
C5A C6B H6BA . . 110.6 ?
O3B C6B H6BB . . 110.6 ?
C5A C6B H6BB . . 110.6 ?
H6BA C6B H6BB . . 108.8 ?
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
P1 O1 . 1.4811(12) ?
P1 N2 . 1.6251(15) ?
P1 N1 . 1.6443(15) ?
P1 N3 . 1.6875(14) ?
O2 C3 . 1.426(3) ?
O2 C2 . 1.431(2) ?
O4 C9 . 1.220(2) ?
O5 N4 . 1.222(2) ?
O6 N4 . 1.223(2) ?
N1 C1 . 1.470(2) ?
N1 C4 . 1.471(2) ?
N2 C5A . 1.4573(18) ?
N2 C8B . 1.472(3) ?
N2 C8A . 1.481(2) ?
N3 C9 . 1.377(2) ?
N3 H3N . 0.8700 ?
N4 C13 . 1.475(2) ?
C1 C2 . 1.521(3) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.521(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C9 C10 . 1.510(2) ?
C10 C15 . 1.392(2) ?
C10 C11 . 1.395(2) ?
C11 C12 . 1.390(2) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.381(2) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.383(2) ?
C14 C15 . 1.395(2) ?
C14 H14A . 0.9500 ?
C15 H15A . 0.9500 ?
C5A C6B . 1.513(3) ?
C5A C6A . 1.530(3) ?
C5A H5AA . 0.9900 ?
C5A H5AB . 0.9900 ?
C6A O3A . 1.430(3) ?
C6A H6AA . 0.9900 ?
C6A H6AB . 0.9900 ?
C7A O3A . 1.424(3) ?
C7A C8A . 1.518(3) ?
C7A H7AA . 0.9900 ?
C7A H7AB . 0.9900 ?
C8A H8AA . 0.9900 ?
C8A H8AB . 0.9900 ?
O3B C6B . 1.421(3) ?
O3B C7B . 1.427(3) ?
C8B C7B . 1.515(3) ?
C8B H8BA . 0.9900 ?
C8B H8BB . 0.9900 ?
C7B H7BA . 0.9900 ?
C7B H7BB . 0.9900 ?
C6B H6BA . 0.9900 ?
C6B H6BB . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3N O1 4_555 0.8700 1.9600 2.8205(18) 172.00 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 P1 N1 C1 . . . . -50.57(14) ?
N2 P1 N1 C1 . . . . -175.97(12) ?
N3 P1 N1 C1 . . . . 71.98(14) ?
O1 P1 N1 C4 . . . . 156.48(13) ?
N2 P1 N1 C4 . . . . 31.08(15) ?
N3 P1 N1 C4 . . . . -80.96(14) ?
O1 P1 N2 C5A . . . . 127.90(16) ?
N1 P1 N2 C5A . . . . -110.57(17) ?
N3 P1 N2 C5A . . . . 2.61(18) ?
O1 P1 N2 C8B . . . . -32.0(3) ?
N1 P1 N2 C8B . . . . 89.5(3) ?
N3 P1 N2 C8B . . . . -157.3(2) ?
O1 P1 N2 C8A . . . . -56.2(2) ?
N1 P1 N2 C8A . . . . 65.3(2) ?
N3 P1 N2 C8A . . . . 178.52(19) ?
O1 P1 N3 C9 . . . . -53.76(15) ?
N2 P1 N3 C9 . . . . 73.37(15) ?
N1 P1 N3 C9 . . . . -174.33(13) ?
C4 N1 C1 C2 . . . . -52.44(19) ?
P1 N1 C1 C2 . . . . 151.91(13) ?
C3 O2 C2 C1 . . . . -59.5(2) ?
N1 C1 C2 O2 . . . . 54.8(2) ?
C2 O2 C3 C4 . . . . 61.8(2) ?
C1 N1 C4 C3 . . . . 53.1(2) ?
P1 N1 C4 C3 . . . . -152.34(14) ?
O2 C3 C4 N1 . . . . -58.0(2) ?
P1 N3 C9 O4 . . . . -3.1(2) ?
P1 N3 C9 C10 . . . . 176.93(11) ?
O4 C9 C10 C15 . . . . 166.37(17) ?
N3 C9 C10 C15 . . . . -13.6(2) ?
O4 C9 C10 C11 . . . . -11.3(2) ?
N3 C9 C10 C11 . . . . 168.65(15) ?
C15 C10 C11 C12 . . . . 2.9(3) ?
C9 C10 C11 C12 . . . . -179.28(16) ?
C10 C11 C12 C13 . . . . -0.8(3) ?
C11 C12 C13 C14 . . . . -2.1(3) ?
C11 C12 C13 N4 . . . . 176.43(15) ?
O5 N4 C13 C12 . . . . 6.2(2) ?
O6 N4 C13 C12 . . . . -172.40(17) ?
O5 N4 C13 C14 . . . . -175.22(17) ?
O6 N4 C13 C14 . . . . 6.2(2) ?
C12 C13 C14 C15 . . . . 2.7(3) ?
N4 C13 C14 C15 . . . . -175.75(15) ?
C11 C10 C15 C14 . . . . -2.2(3) ?
C9 C10 C15 C14 . . . . -179.83(15) ?
C13 C14 C15 C10 . . . . -0.6(3) ?
C8B N2 C5A C6B . . . . 46.2(4) ?
C8A N2 C5A C6B . . . . 67.9(4) ?
P1 N2 C5A C6B . . . . -116.2(3) ?
C8B N2 C5A C6A . . . . 39.8(3) ?
C8A N2 C5A C6A . . . . 61.5(3) ?
P1 N2 C5A C6A . . . . -122.6(2) ?
N2 C5A C6A O3A . . . . -59.0(4) ?
C6B C5A C6A O3A . . . . 136.0(13) ?
C5A N2 C8A C7A . . . . -64.2(4) ?
C8B N2 C8A C7A . . . . 5.8(9) ?
P1 N2 C8A C7A . . . . 119.4(3) ?
O3A C7A C8A N2 . . . . 57.6(4) ?
C8A C7A O3A C6A . . . . -57.6(4) ?
C5A C6A O3A C7A . . . . 61.0(5) ?
C5A N2 C8B C7B . . . . -43.9(5) ?
C8A N2 C8B C7B . . . . -161.7(16) ?
P1 N2 C8B C7B . . . . 120.0(4) ?
C6B O3B C7B C8B . . . . -66.0(6) ?
N2 C8B C7B O3B . . . . 57.2(6) ?
C7B O3B C6B C5A . . . . 61.2(6) ?
N2 C5A C6B O3B . . . . -55.8(5) ?
C6A C5A C6B O3B . . . . -38.5(8) ?
