#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512520.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_4512520
loop_
_publ_author_name
'Prohens, Rafel'
'Barbas, Rafael'
'Portell, Anna'
'Font-Bardia, Mercè'
'Alcobé, Xavier'
'Puigjaner, Cristina'
_publ_section_title
;
 Expanding the Crystal Form Landscape of the Antiviral Drug Adefovir
 Dipivoxil
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              475
_journal_paper_doi               10.1021/cg501542h
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C20 H32 N5 O8 P), C4 H8 O '
_chemical_formula_sum            'C44 H72 N10 O17 P2'
_chemical_formula_weight         1075.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.175(2)
_cell_angle_beta                 105.644(2)
_cell_angle_gamma                98.228(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3496(5)
_cell_length_b                   12.0188(6)
_cell_length_c                   12.9829(6)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      33.56
_cell_measurement_theta_min      2.44
_cell_volume                     1344.40(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      117(2)
_diffrn_detector_area_resol_mean photon
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ andω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.985
_diffrn_reflns_theta_min         2.139
_exptl_absorpt_coefficient_mu    0.158
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         9164
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0619P)²+0.2411P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7791
_reflns_number_total             9164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501542h_si_001.cif
_cod_data_source_block           mo_023rb134_0ma
_cod_depositor_comments
'Adding full bibliography for 4512519--4512522.cif.'
_cod_original_cell_volume        1344.40(11)
_cod_database_code               4512520
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.23657(2) 0.06296(2) 0.48802(2) 0.01659(6) Uani 1 1 d . . . . .
O1 O 0.29214(7) 0.05519(6) 0.69360(6) 0.01962(13) Uani 1 1 d . . . . .
O2 O 0.15102(7) 0.15211(7) 0.50588(6) 0.02292(14) Uani 1 1 d . . . . .
O3 O 0.32949(7) 0.07225(6) 0.41026(6) 0.02116(13) Uani 1 1 d . . . . .
O4 O 0.45240(7) 0.28755(6) 0.49488(6) 0.02119(13) Uani 1 1 d . . . . .
O5 O 0.62012(8) 0.21039(7) 0.43370(7) 0.03039(17) Uani 1 1 d . . . . .
O6 O 0.15413(7) -0.08449(6) 0.42096(6) 0.01982(13) Uani 1 1 d . . . . .
O7 O 0.03596(7) -0.20449(6) 0.21212(6) 0.02279(14) Uani 1 1 d . . . . .
O8 O 0.04411(9) -0.02582(8) 0.19495(8) 0.03192(17) Uani 1 1 d . . . . .
N1 N 0.16875(9) -0.57181(8) 0.59532(8) 0.02351(16) Uani 1 1 d D . . . .
H1N H 0.1932(15) -0.6396(10) 0.5859(13) 0.035 Uiso 1 1 d D U . . .
H1NA H 0.0895(11) -0.5882(14) 0.5393(11) 0.035 Uiso 1 1 d D U . . .
N2 N 0.38106(9) -0.43527(8) 0.75150(8) 0.02401(17) Uani 1 1 d . . . . .
N3 N 0.43577(8) -0.20313(8) 0.85611(7) 0.02285(16) Uani 1 1 d . . . . .
N4 N 0.08663(8) -0.32495(7) 0.63278(7) 0.01902(15) Uani 1 1 d . . . . .
N5 N 0.24057(8) -0.13273(7) 0.77892(7) 0.01696(14) Uani 1 1 d . . . . .
C1 C 0.25135(9) -0.45208(8) 0.67811(8) 0.01787(16) Uani 1 1 d . . . . .
C2 C 0.46275(10) -0.31446(10) 0.83338(9) 0.0263(2) Uani 1 1 d . . . . .
H2 H 0.5515 -0.3076 0.8814 0.032 Uiso 1 1 calc R U . . .
C3 C 0.30539(9) -0.22377(8) 0.78196(8) 0.01667(15) Uani 1 1 d . . . . .
C4 C 0.20909(9) -0.34184(8) 0.69249(8) 0.01673(15) Uani 1 1 d . . . . .
C5 C 0.11095(9) -0.19921(8) 0.68646(8) 0.01883(16) Uani 1 1 d . . . . .
H5 H 0.0466 -0.1593 0.6640 0.023 Uiso 1 1 calc R U . . .
C6 C 0.30281(9) 0.00616(8) 0.85439(8) 0.01895(16) Uani 1 1 d . . . . .
H6 H 0.3632 0.0260 0.9353 0.023 Uiso 1 1 calc R U . . .
H6A H 0.2289 0.0465 0.8632 0.023 Uiso 1 1 calc R U . . .
C7 C 0.38730(9) 0.06050(8) 0.79942(8) 0.01926(16) Uani 1 1 d . . . . .
H7 H 0.4428 0.1488 0.8585 0.023 Uiso 1 1 calc R U . . .
H7A H 0.4506 0.0107 0.7768 0.023 Uiso 1 1 calc R U . . .
C8 C 0.36385(9) 0.08035(9) 0.62350(8) 0.01976(16) Uani 1 1 d . . . . .
H8 H 0.4179 0.0204 0.6010 0.024 Uiso 1 1 calc R U . . .
H8A H 0.4281 0.1670 0.6711 0.024 Uiso 1 1 calc R U . . .
C9 C 0.34993(10) 0.17992(9) 0.38925(8) 0.02135(17) Uani 1 1 d . . . . .
H9 H 0.3801 0.1588 0.3204 0.026 Uiso 1 1 calc R U . . .
H9A H 0.2621 0.2000 0.3695 0.026 Uiso 1 1 calc R U . . .
C10 C 0.58957(10) 0.29184(8) 0.50780(8) 0.01906(16) Uani 1 1 d . . . . .
C11 C 0.69055(9) 0.40954(9) 0.62553(8) 0.01898(16) Uani 1 1 d . . . . .
C12 C 0.66536(11) 0.53077(9) 0.62206(9) 0.02594(19) Uani 1 1 d . . . . .
H12 H 0.6736 0.5291 0.5496 0.039 Uiso 1 1 calc R U . . .
H12A H 0.7338 0.6057 0.6931 0.039 Uiso 1 1 calc R U . . .
H12B H 0.5729 0.5334 0.6213 0.039 Uiso 1 1 calc R U . . .
C13 C 0.84047(11) 0.40864(11) 0.63621(11) 0.0299(2) Uani 1 1 d . . . . .
H13 H 0.8549 0.3323 0.6382 0.045 Uiso 1 1 calc R U . . .
H13A H 0.9050 0.4832 0.7102 0.045 Uiso 1 1 calc R U . . .
H13B H 0.8560 0.4099 0.5670 0.045 Uiso 1 1 calc R U . . .
C14 C 0.66041(12) 0.40516(12) 0.73340(10) 0.0303(2) Uani 1 1 d . . . . .
H14 H 0.5663 0.4082 0.7257 0.045 Uiso 1 1 calc R U . . .
H14A H 0.7255 0.4776 0.8088 0.045 Uiso 1 1 calc R U . . .
H14B H 0.6706 0.3269 0.7332 0.045 Uiso 1 1 calc R U . . .
C15 C 0.01870(9) -0.14191(9) 0.32603(8) 0.02203(18) Uani 1 1 d . . . . .
H15 H -0.0391 -0.2037 0.3371 0.026 Uiso 1 1 calc R U . . .
H15A H -0.0272 -0.0765 0.3280 0.026 Uiso 1 1 calc R U . . .
C16 C 0.05198(9) -0.13390(9) 0.15569(8) 0.02005(17) Uani 1 1 d . . . . .
C17 C 0.08398(14) -0.20498(13) 0.04128(10) 0.03725(17) Uani 1 1 d D U . . .
C18 C 0.23501(15) -0.13557(14) 0.07278(12) 0.04408(16) Uani 1 1 d D U . . .
H18 H 0.2419 -0.0500 0.0851 0.066 Uiso 1 1 calc R U . . .
H18A H 0.2648 -0.1815 0.0068 0.066 Uiso 1 1 calc R U . . .
H18B H 0.2940 -0.1313 0.1463 0.066 Uiso 1 1 calc R U . . .
C19 C 0.06972(16) -0.34650(13) 0.00548(12) 0.04408(16) Uani 1 1 d D U . . .
H19 H 0.1291 -0.3517 0.0733 0.066 Uiso 1 1 calc R U . . .
H19A H 0.0973 -0.3855 -0.0635 0.066 Uiso 1 1 calc R U . . .
H19B H -0.0262 -0.3910 -0.0158 0.066 Uiso 1 1 calc R U . . .
C20 C -0.01716(16) -0.19866(14) -0.06346(12) 0.04408(16) Uani 1 1 d D U . . .
H20 H -0.1116 -0.2404 -0.0782 0.066 Uiso 1 1 calc R U . . .
H20A H 0.0034 -0.2412 -0.1359 0.066 Uiso 1 1 calc R U . . .
H20B H -0.0074 -0.1103 -0.0427 0.066 Uiso 1 1 calc R U . . .
C21 C 0.69447(14) 0.60730(14) 0.09707(14) 0.0465(3) Uani 1 1 d . . . . .
H21A H 0.6898 0.6382 0.1770 0.070 Uiso 1 1 calc R U . . .
H21B H 0.6912 0.6730 0.0738 0.070 Uiso 1 1 calc R U . . .
H21C H 0.7806 0.5859 0.0985 0.070 Uiso 1 1 calc R U . . .
C22 C 0.56947(16) 0.48710(15) 0.00423(14) 0.0472(3) Uani 1 1 d . . . . .
H22A H 0.5764 0.4549 -0.0758 0.057 Uiso 0.5 1 calc R U P A 1
H22B H 0.5741 0.4207 0.0277 0.057 Uiso 0.5 1 calc R U P A 1
O9 O 0.5727(2) 0.37480(17) -0.0633(2) 0.0461(5) Uani 0.5 1 d . . P 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 P1 O6 116.22(4) . .
O2 P1 O3 113.96(4) . .
O6 P1 O3 104.01(4) . .
O2 P1 C8 116.91(4) . .
O6 P1 C8 101.18(4) . .
O3 P1 C8 102.62(4) . .
C8 O1 C7 111.31(7) . .
C9 O3 P1 119.93(6) . .
C10 O4 C9 115.53(7) . .
C15 O6 P1 124.02(6) . .
C16 O7 C15 116.90(7) . .
C1 N1 H1N 123.8(10) . .
C1 N1 H1NA 123.1(10) . .
H1N N1 H1NA 112.7(13) . .
C2 N2 C1 118.19(8) . .
C2 N3 C3 110.37(8) . .
C5 N4 C4 104.04(7) . .
C3 N5 C5 106.03(7) . .
C3 N5 C6 125.89(7) . .
C5 N5 C6 127.98(7) . .
N1 C1 N2 119.04(8) . .
N1 C1 C4 122.94(8) . .
N2 C1 C4 118.02(8) . .
N3 C2 N2 129.71(9) . .
N3 C2 H2 115.1 . .
N2 C2 H2 115.1 . .
N3 C3 N5 127.17(8) . .
N3 C3 C4 126.90(8) . .
N5 C3 C4 105.93(7) . .
C3 C4 N4 110.50(7) . .
C3 C4 C1 116.80(8) . .
N4 C4 C1 132.70(8) . .
N4 C5 N5 113.48(8) . .
N4 C5 H5 123.3 . .
N5 C5 H5 123.3 . .
N5 C6 C7 111.73(7) . .
N5 C6 H6 109.3 . .
C7 C6 H6 109.3 . .
N5 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
H6 C6 H6A 107.9 . .
O1 C7 C6 108.26(7) . .
O1 C7 H7 110.0 . .
C6 C7 H7 110.0 . .
O1 C7 H7A 110.0 . .
C6 C7 H7A 110.0 . .
H7 C7 H7A 108.4 . .
O1 C8 P1 108.63(6) . .
O1 C8 H8 110.0 . .
P1 C8 H8 110.0 . .
O1 C8 H8A 110.0 . .
P1 C8 H8A 110.0 . .
H8 C8 H8A 108.3 . .
O4 C9 O3 109.79(7) . .
O4 C9 H9 109.7 . .
O3 C9 H9 109.7 . .
O4 C9 H9A 109.7 . .
O3 C9 H9A 109.7 . .
H9 C9 H9A 108.2 . .
O5 C10 O4 122.24(9) . .
O5 C10 C11 126.67(9) . .
O4 C10 C11 111.09(7) . .
C10 C11 C13 108.95(8) . .
C10 C11 C12 108.91(7) . .
C13 C11 C12 110.25(8) . .
C10 C11 C14 108.42(8) . .
C13 C11 C14 111.15(8) . .
C12 C11 C14 109.10(8) . .
C11 C12 H12 109.5 . .
C11 C12 H12A 109.5 . .
H12 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C13 H13 109.5 . .
C11 C13 H13A 109.5 . .
H13 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C14 H14 109.5 . .
C11 C14 H14A 109.5 . .
H14 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O7 C15 O6 108.14(7) . .
O7 C15 H15 110.1 . .
O6 C15 H15 110.1 . .
O7 C15 H15A 110.1 . .
O6 C15 H15A 110.1 . .
H15 C15 H15A 108.4 . .
O8 C16 O7 122.55(9) . .
O8 C16 C17 124.60(9) . .
O7 C16 C17 112.84(9) . .
C20 C17 C18 112.08(11) . .
C20 C17 C16 108.55(10) . .
C18 C17 C16 105.46(10) . .
C20 C17 C19 108.85(11) . .
C18 C17 C19 109.31(11) . .
C16 C17 C19 112.60(10) . .
C17 C18 H18 109.5 . .
C17 C18 H18A 109.5 . .
H18 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C19 H19 109.5 . .
C17 C19 H19A 109.5 . .
H19 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C20 H20 109.5 . .
C17 C20 H20A 109.5 . .
H20 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O9 C22 C22 119.44(19) . 2_665
O9 C22 C21 127.79(16) . .
C22 C22 C21 112.77(16) 2_665 .
C22 C22 H22A 109.0 2_665 .
C21 C22 H22A 109.0 . .
C22 C22 H22B 109.0 2_665 .
C21 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.4686(7) .
P1 O6 1.5750(7) .
P1 O3 1.5954(7) .
P1 C8 1.7976(9) .
O1 C8 1.4159(11) .
O1 C7 1.4281(10) .
O3 C9 1.4306(11) .
O4 C10 1.3746(11) .
O4 C9 1.4115(11) .
O5 C10 1.1980(12) .
O6 C15 1.4240(11) .
O7 C16 1.3558(11) .
O7 C15 1.4210(11) .
O8 C16 1.2013(12) .
N1 C1 1.3392(12) .
N1 H1N 0.857(8) .
N1 H1NA 0.866(8) .
N2 C2 1.3431(13) .
N2 C1 1.3489(11) .
N3 C2 1.3307(13) .
N3 C3 1.3451(11) .
N4 C5 1.3166(11) .
N4 C4 1.3878(11) .
N5 C3 1.3717(11) .
N5 C5 1.3739(11) .
N5 C6 1.4566(11) .
C1 C4 1.4075(12) .
C2 H2 0.9300 .
C3 C4 1.3874(12) .
C5 H5 0.9300 .
C6 C7 1.5067(13) .
C6 H6 0.9700 .
C6 H6A 0.9700 .
C7 H7 0.9700 .
C7 H7A 0.9700 .
C8 H8 0.9700 .
C8 H8A 0.9700 .
C9 H9 0.9700 .
C9 H9A 0.9700 .
C10 C11 1.5184(12) .
C11 C13 1.5222(13) .
C11 C12 1.5333(13) .
C11 C14 1.5345(14) .
C12 H12 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C13 H13 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C14 H14 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C15 H15 0.9700 .
C15 H15A 0.9700 .
C16 C17 1.5207(14) .
C17 C20 1.5144(18) .
C17 C18 1.5159(19) .
C17 C19 1.5328(19) .
C18 H18 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C19 H19 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C20 H20 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C21 C22 1.535(2) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O9 1.270(2) .
C22 C22 1.499(3) 2_665
C22 H22A 0.9700 .
C22 H22B 0.9700 .
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
O2 P1 O3 C9 14.43(8)
O6 P1 O3 C9 141.95(6)
C8 P1 O3 C9 -112.95(7)
O2 P1 O6 C15 34.37(8)
O3 P1 O6 C15 -91.74(7)
C8 P1 O6 C15 162.07(7)
C2 N2 C1 N1 179.54(9)
C2 N2 C1 C4 -0.47(14)
C3 N3 C2 N2 -0.06(16)
C1 N2 C2 N3 0.57(17)
C2 N3 C3 N5 179.71(9)
C2 N3 C3 C4 -0.53(14)
C5 N5 C3 N3 178.22(9)
C6 N5 C3 N3 1.76(14)
C5 N5 C3 C4 -1.58(9)
C6 N5 C3 C4 -178.04(8)
N3 C3 C4 N4 -178.77(9)
N5 C3 C4 N4 1.03(10)
N3 C3 C4 C1 0.58(14)
N5 C3 C4 C1 -179.62(8)
C5 N4 C4 C3 -0.01(10)
C5 N4 C4 C1 -179.23(10)
N1 C1 C4 C3 179.96(9)
N2 C1 C4 C3 -0.02(13)
N1 C1 C4 N4 -0.87(16)
N2 C1 C4 N4 179.15(9)
C4 N4 C5 N5 -1.06(10)
C3 N5 C5 N4 1.72(10)
C6 N5 C5 N4 178.08(8)
C3 N5 C6 C7 84.72(10)
C5 N5 C6 C7 -90.96(11)
C8 O1 C7 C6 -168.26(7)
N5 C6 C7 O1 71.37(9)
C7 O1 C8 P1 176.77(6)
O2 P1 C8 O1 62.95(7)
O6 P1 C8 O1 -64.30(7)
O3 P1 C8 O1 -171.58(6)
C10 O4 C9 O3 82.37(9)
P1 O3 C9 O4 78.31(9)
C9 O4 C10 O5 0.78(13)
C9 O4 C10 C11 -178.68(7)
O5 C10 C11 C13 -0.22(14)
O4 C10 C11 C13 179.21(8)
O5 C10 C11 C12 120.08(11)
O4 C10 C11 C12 -60.49(10)
O5 C10 C11 C14 -121.33(11)
O4 C10 C11 C14 58.11(10)
C16 O7 C15 O6 -90.27(9)
P1 O6 C15 O7 101.12(8)
C15 O7 C16 O8 -4.24(13)
C15 O7 C16 C17 174.34(8)
O8 C16 C17 C20 -52.52(15)
O7 C16 C17 C20 128.93(10)
O8 C16 C17 C18 67.76(14)
O7 C16 C17 C18 -110.79(11)
O8 C16 C17 C19 -173.11(11)
O7 C16 C17 C19 8.34(14)
