#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512521.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_4512521
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         'C20 H32 N5 O8 P, 0.5(C2 H6 O2)'
_chemical_formula_sum            'C21 H35 N5 O9 P'
_chemical_formula_weight         532.51
_chemical_name_systematic
;
 ?
;
_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                108.71(3)
_cell_angle_beta                 113.68(3)
_cell_angle_gamma                98.42(4)
_cell_formula_units_Z            2
_cell_length_a                   10.555(7)
_cell_length_b                   12.005(7)
_cell_length_c                   13.366(6)
_cell_measurement_reflns_used    1191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1393.1(16)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         nne
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0629
_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)+(0.0713P)²+0.0979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                4875
_reflns_number_total             7961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501542h_si_005.cif
_cod_data_source_block           anmm145a
_cod_depositor_comments
'Adding full bibliography for 4512519--4512522.cif.'
_cod_original_cell_volume        1393.1(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512521
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
P1 P 0.76676(6) 0.92851(5) 0.48199(5) 0.04656(15) Uani 1 1 d . . .
O1 O 0.90088(15) 1.13731(12) 0.68051(12) 0.0483(3) Uani 1 1 d . . .
O2 O 0.87696(17) 0.86537(14) 0.50531(14) 0.0575(4) Uani 1 1 d . . .
O3 O 0.60368(17) 0.83763(13) 0.40806(14) 0.0575(4) Uani 1 1 d . . .
O4 O 0.56965(17) 0.71404(14) 0.50403(14) 0.0583(4) Uani 1 1 d . . .
O5 O 0.3346(2) 0.7048(2) 0.4213(2) 0.0928(6) Uani 1 1 d U . .
O6 O 0.76846(16) 1.00728(13) 0.40862(12) 0.0499(3) Uani 1 1 d . . .
O7 O 0.65935(19) 0.91700(16) 0.20158(15) 0.0664(4) Uani 1 1 d U . .
O8 O 0.6605(2) 0.72896(19) 0.1948(2) 0.0878(6) Uani 1 1 d U . .
N1 N 0.9551(2) 1.67664(16) 0.60224(16) 0.0546(4) Uani 1 1 d . . .
H1N H 0.9295 1.7410 0.6003 0.066 Uiso 1 1 calc R . .
H1NA H 0.9791 1.6370 0.5501 0.066 Uiso 1 1 calc R . .
N2 N 0.9192(2) 1.70285(16) 0.76669(16) 0.0526(4) Uani 1 1 d . . .
N3 N 0.9503(2) 1.56327(16) 0.86594(15) 0.0513(4) Uani 1 1 d . . .
N4 N 1.04245(18) 1.45070(15) 0.62862(14) 0.0438(4) Uani 1 1 d . . .
N5 N 1.03472(18) 1.40015(14) 0.77528(14) 0.0445(4) Uani 1 1 d . . .
C1 C 0.9577(2) 1.63820(17) 0.68596(17) 0.0448(4) Uani 1 1 d . . .
C2 C 0.9187(3) 1.6609(2) 0.8491(2) 0.0602(6) Uani 1 1 d . . .
H2 H 0.8919 1.7082 0.9027 0.072 Uiso 1 1 calc R . .
C3 C 0.9910(2) 1.50368(17) 0.78496(16) 0.0408(4) Uani 1 1 d . . .
C4 C 0.9970(2) 1.53369(16) 0.69560(16) 0.0405(4) Uani 1 1 d . . .
C5 C 1.0629(2) 1.37386(18) 0.68048(18) 0.0469(4) Uani 1 1 d . . .
H5 H 1.0942 1.3069 0.6547 0.056 Uiso 1 1 calc R . .
C6 C 1.0429(2) 1.33096(18) 0.84853(18) 0.0489(5) Uani 1 1 d . . .
H6A H 1.0556 1.3853 0.9258 0.059 Uiso 1 1 calc R . .
H6B H 1.1269 1.3020 0.8629 0.059 Uiso 1 1 calc R . .
C7 C 0.9073(2) 1.22211(19) 0.78744(19) 0.0499(5) Uani 1 1 d . . .
H7A H 0.9100 1.1820 0.8405 0.060 Uiso 1 1 calc R . .
H7B H 0.8218 1.2493 0.7671 0.060 Uiso 1 1 calc R . .
C8 C 0.7680(2) 1.0382(2) 0.6122(2) 0.0536(5) Uani 1 1 d . . .
H8A H 0.6868 1.0701 0.5865 0.064 Uiso 1 1 calc R . .
H8B H 0.7569 0.9971 0.6613 0.064 Uiso 1 1 calc R . .
C9 C 0.5710(3) 0.7132(2) 0.3981(2) 0.0603(6) Uani 1 1 d . . .
H9A H 0.4766 0.6627 0.3286 0.072 Uiso 1 1 calc R . .
H9B H 0.6440 0.6777 0.3873 0.072 Uiso 1 1 calc R . .
C10 C 0.4392(3) 0.7095(2) 0.5052(2) 0.0542(5) Uani 1 1 d U A .
C11 C 0.4494(3) 0.7147(2) 0.6227(2) 0.0575(5) Uani 1 1 d . . .
C12 C 0.302(2) 0.718(2) 0.6230(19) 0.094(5) Uani 0.50 1 d P A 1
H12A H 0.3103 0.7219 0.6982 0.140 Uiso 0.50 1 calc PR A 1
H12B H 0.2255 0.6446 0.5583 0.140 Uiso 0.50 1 calc PR A 1
H12C H 0.2807 0.7898 0.6126 0.140 Uiso 0.50 1 calc PR A 1
C13 C 0.4729(12) 0.5913(9) 0.6311(14) 0.076(3) Uani 0.50 1 d P A 1
H13A H 0.4794 0.5919 0.7050 0.113 Uiso 0.50 1 calc PR A 1
H13B H 0.5615 0.5848 0.6292 0.113 Uiso 0.50 1 calc PR A 1
H13C H 0.3921 0.5219 0.5644 0.113 Uiso 0.50 1 calc PR A 1
C14 C 0.5810(11) 0.8255(11) 0.7332(10) 0.079(2) Uani 0.50 1 d P A 1
H14A H 0.5835 0.8259 0.8059 0.118 Uiso 0.50 1 calc PR A 1
H14B H 0.5704 0.9019 0.7282 0.118 Uiso 0.50 1 calc PR A 1
H14C H 0.6701 0.8167 0.7334 0.118 Uiso 0.50 1 calc PR A 1
C12' C 0.3046(18) 0.691(2) 0.6121(13) 0.082(4) Uani 0.50 1 d P A 2
H12D H 0.3112 0.6950 0.6870 0.123 Uiso 0.50 1 calc PR A 2
H12E H 0.2437 0.6098 0.5496 0.123 Uiso 0.50 1 calc PR A 2
H12F H 0.2632 0.7519 0.5926 0.123 Uiso 0.50 1 calc PR A 2
C13' C 0.5283(12) 0.6307(10) 0.6591(13) 0.077(3) Uani 0.50 1 d P A 2
H13D H 0.6239 0.6546 0.6672 0.116 Uiso 0.50 1 calc PR A 2
H13E H 0.4755 0.5471 0.5992 0.116 Uiso 0.50 1 calc PR A 2
H13F H 0.5366 0.6357 0.7348 0.116 Uiso 0.50 1 calc PR A 2
C14' C 0.5349(10) 0.8525(10) 0.7110(9) 0.073(2) Uani 0.50 1 d P A 2
H14D H 0.6308 0.8726 0.7189 0.109 Uiso 0.50 1 calc PR A 2
H14E H 0.5424 0.8658 0.7882 0.109 Uiso 0.50 1 calc PR A 2
H14F H 0.4844 0.9043 0.6806 0.109 Uiso 0.50 1 calc PR A 2
C15 C 0.7953(3) 0.9723(2) 0.3094(2) 0.0569(5) Uani 1 1 d U . .
H15A H 0.8496 0.9138 0.3128 0.068 Uiso 1 1 calc R . .
H15B H 0.8528 1.0447 0.3113 0.068 Uiso 1 1 calc R . .
C16 C 0.6003(3) 0.7933(2) 0.1531(2) 0.0654(6) Uani 1 1 d U B .
C17 C 0.4477(3) 0.7464(3) 0.0454(3) 0.0795(8) Uani 1 1 d . . .
C18' C 0.3634(7) 0.6413(7) 0.0711(6) 0.0906(18) Uani 0.50 1 d P B 3
H18A H 0.4195 0.5866 0.0854 0.136 Uiso 0.50 1 calc PR B 3
H18B H 0.2689 0.5944 0.0025 0.136 Uiso 0.50 1 calc PR B 3
H18C H 0.3523 0.6814 0.1404 0.136 Uiso 0.50 1 calc PR B 3
C19' C 0.4619(14) 0.6714(13) -0.0575(12) 0.130(6) Uani 0.50 1 d P B 3
H19A H 0.5234 0.6228 -0.0344 0.195 Uiso 0.50 1 calc PR B 3
H19B H 0.5043 0.7248 -0.0838 0.195 Uiso 0.50 1 calc PR B 3
H19C H 0.3672 0.6172 -0.1219 0.195 Uiso 0.50 1 calc PR B 3
C20' C 0.3570(8) 0.8199(7) 0.0609(8) 0.108(3) Uani 0.50 1 d P B 3
H20A H 0.2617 0.7819 -0.0081 0.162 Uiso 0.50 1 calc PR B 3
H20B H 0.3987 0.9013 0.0698 0.162 Uiso 0.50 1 calc PR B 3
H20C H 0.3494 0.8260 0.1316 0.162 Uiso 0.50 1 calc PR B 3
C19 C 0.4197(12) 0.6283(10) -0.0517(13) 0.107(5) Uani 0.50 1 d P B 4
H19D H 0.3225 0.6032 -0.1164 0.160 Uiso 0.50 1 calc PR B 4
H19E H 0.4300 0.5659 -0.0214 0.160 Uiso 0.50 1 calc PR B 4
H19F H 0.4885 0.6390 -0.0806 0.160 Uiso 0.50 1 calc PR B 4
C18 C 0.3452(7) 0.7435(8) 0.0955(6) 0.0853(17) Uani 0.50 1 d P B 4
H18D H 0.3767 0.8211 0.1630 0.128 Uiso 0.50 1 calc PR B 4
H18E H 0.3437 0.6774 0.1211 0.128 Uiso 0.50 1 calc PR B 4
H18F H 0.2491 0.7302 0.0348 0.128 Uiso 0.50 1 calc PR B 4
C20 C 0.4226(7) 0.8429(6) -0.0147(5) 0.0811(16) Uani 0.50 1 d P B 4
H20D H 0.4370 0.9216 0.0444 0.122 Uiso 0.50 1 calc PR B 4
H20E H 0.3249 0.8121 -0.0802 0.122 Uiso 0.50 1 calc PR B 4
H20F H 0.4908 0.8528 -0.0443 0.122 Uiso 0.50 1 calc PR B 4
C1W C 0.0486(4) 0.9991(3) -0.0292(3) 0.0906(9) Uani 1 1 d D . .
O1W O -0.0111(6) 0.9654(9) -0.1550(5) 0.0719(16) Uani 0.50 1 d PD . .
H1W H -0.0053 0.9016 -0.1971 0.108 Uiso 0.50 1 calc PR . .
O1W' O -0.0702(6) 0.9542(8) -0.1549(6) 0.0712(16) Uani 0.50 1 d PD . .
H1W' H -0.1084 0.8789 -0.1839 0.107 Uiso 0.50 1 calc PR . .
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_3
O2 P1 O6 116.87(9) .
O2 P1 O3 113.92(10) .
O6 P1 O3 103.15(9) .
O2 P1 C8 116.64(11) .
O6 P1 C8 101.95(10) .
O3 P1 C8 102.26(11) .
C8 O1 C7 110.68(16) .
C9 O3 P1 121.06(16) .
C10 O4 C9 115.82(19) .
C15 O6 P1 124.74(15) .
C16 O7 C15 117.6(2) .
C1 N1 H1N 120.0 .
C1 N1 H1NA 120.0 .
H1N N1 H1NA 120.0 .
C2 N2 C1 117.73(19) .
C2 N3 C3 109.44(18) .
C5 N4 C4 102.61(16) .
C5 N5 C3 105.50(16) .
C5 N5 C6 127.86(17) .
C3 N5 C6 126.60(16) .
N1 C1 N2 118.40(18) .
N1 C1 C4 124.06(18) .
N2 C1 C4 117.53(18) .
N3 C2 N2 130.5(2) .
N3 C2 H2 114.8 .
N2 C2 H2 114.8 .
N3 C3 N5 126.85(17) .
N3 C3 C4 127.39(18) .
N5 C3 C4 105.76(16) .
C3 C4 N4 111.44(16) .
C3 C4 C1 117.42(17) .
N4 C4 C1 131.14(17) .
N4 C5 N5 114.69(17) .
N4 C5 H5 122.7 .
N5 C5 H5 122.7 .
N5 C6 C7 111.12(18) .
N5 C6 H6A 109.4 .
C7 C6 H6A 109.4 .
N5 C6 H6B 109.4 .
C7 C6 H6B 109.4 .
H6A C6 H6B 108.0 .
O1 C7 C6 107.82(16) .
O1 C7 H7A 110.1 .
C6 C7 H7A 110.1 .
O1 C7 H7B 110.1 .
C6 C7 H7B 110.1 .
H7A C7 H7B 108.5 .
O1 C8 P1 109.77(15) .
O1 C8 H8A 109.7 .
P1 C8 H8A 109.7 .
O1 C8 H8B 109.7 .
P1 C8 H8B 109.7 .
H8A C8 H8B 108.2 .
O4 C9 O3 109.32(18) .
O4 C9 H9A 109.8 .
O3 C9 H9A 109.8 .
O4 C9 H9B 109.8 .
O3 C9 H9B 109.8 .
H9A C9 H9B 108.3 .
O5 C10 O4 121.3(2) .
O5 C10 C11 126.6(2) .
O4 C10 C11 112.0(2) .
C12' C11 C13' 114.7(9) .
C12' C11 C10 109.5(5) .
C13' C11 C10 109.7(6) .
C12' C11 C14' 106.9(10) .
C13' C11 C14' 112.0(5) .
C10 C11 C14' 103.4(4) .
C12' C11 C14 121.3(9) .
C10 C11 C14 111.9(5) .
C10 C11 C12 110.2(7) .
C14 C11 C12 111.8(10) .
C10 C11 C13 107.6(6) .
C14 C11 C13 108.1(6) .
C12 C11 C13 106.9(9) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C11 C14 H14A 109.5 .
C11 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C11 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C11 C12' H12D 109.5 .
C11 C12' H12E 109.5 .
H12D C12' H12E 109.5 .
C11 C12' H12F 109.5 .
H12D C12' H12F 109.5 .
H12E C12' H12F 109.5 .
C11 C13' H13D 109.5 .
C11 C13' H13E 109.5 .
H13D C13' H13E 109.5 .
C11 C13' H13F 109.5 .
H13D C13' H13F 109.5 .
H13E C13' H13F 109.5 .
C11 C14' H14D 109.5 .
C11 C14' H14E 109.5 .
H14D C14' H14E 109.5 .
C11 C14' H14F 109.5 .
H14D C14' H14F 109.5 .
H14E C14' H14F 109.5 .
O6 C15 O7 108.75(18) .
O6 C15 H15A 109.9 .
O7 C15 H15A 109.9 .
O6 C15 H15B 109.9 .
O7 C15 H15B 109.9 .
H15A C15 H15B 108.3 .
O8 C16 O7 122.5(3) .
O8 C16 C17 124.7(3) .
O7 C16 C17 112.7(3) .
C20' C17 C19' 134.6(8) .
C19 C17 C18 114.9(6) .
C20' C17 C16 114.4(4) .
C19' C17 C16 105.1(6) .
C19 C17 C16 113.2(6) .
C18 C17 C16 105.6(3) .
C19 C17 C20 105.8(7) .
C18 C17 C20 105.7(4) .
C16 C17 C20 111.5(3) .
C20' C17 C18' 91.4(5) .
C19' C17 C18' 102.8(7) .
C17 C18' H18A 109.5 .
C17 C18' H18B 109.5 .
H18A C18' H18B 109.5 .
C17 C18' H18C 109.5 .
H18A C18' H18C 109.5 .
H18B C18' H18C 109.5 .
C17 C19' H19A 109.5 .
C17 C19' H19B 109.5 .
H19A C19' H19B 109.5 .
C17 C19' H19C 109.5 .
H19A C19' H19C 109.5 .
H19B C19' H19C 109.5 .
C17 C20' H20A 109.5 .
C17 C20' H20B 109.5 .
H20A C20' H20B 109.5 .
C17 C20' H20C 109.5 .
H20A C20' H20C 109.5 .
H20B C20' H20C 109.5 .
C17 C19 H19D 109.5 .
C17 C19 H19E 109.5 .
H19D C19 H19E 109.5 .
C17 C19 H19F 109.5 .
H19D C19 H19F 109.5 .
H19E C19 H19F 109.5 .
C17 C18 H18D 109.5 .
C17 C18 H18E 109.5 .
H18D C18 H18E 109.5 .
C17 C18 H18F 109.5 .
H18D C18 H18F 109.5 .
H18E C18 H18F 109.5 .
C17 C20 H20D 109.5 .
C17 C20 H20E 109.5 .
H20D C20 H20E 109.5 .
C17 C20 H20F 109.5 .
H20D C20 H20F 109.5 .
H20E C20 H20F 109.5 .
O1W C1W O1W' 24.4(3) .
O1W C1W C1W 121.1(4) 2_575
O1W' C1W C1W 96.8(4) 2_575
O1W' O1W C1W 83.7(10) .
O1W' O1W H1W 109.5 .
C1W O1W H1W 118.9 .
O1W O1W' C1W 71.9(10) .
O1W O1W' H1W' 109.5 .
C1W O1W' H1W' 110.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.4639(18) .
P1 O6 1.5686(16) .
P1 O3 1.588(2) .
P1 C8 1.809(2) .
O1 C8 1.415(3) .
O1 C7 1.433(2) .
O3 C9 1.433(3) .
O4 C10 1.377(3) .
O4 C9 1.419(3) .
O5 C10 1.193(3) .
O6 C15 1.413(3) .
O7 C16 1.342(3) .
O7 C15 1.422(3) .
O8 C16 1.203(3) .
N1 C1 1.333(2) .
N1 H1N 0.8600 .
N1 H1NA 0.8600 .
N2 C2 1.352(3) .
N2 C1 1.356(3) .
N3 C2 1.327(3) .
N3 C3 1.354(3) .
N4 C5 1.314(2) .
N4 C4 1.392(2) .
N5 C5 1.367(2) .
N5 C3 1.374(2) .
N5 C6 1.460(2) .
C1 C4 1.406(3) .
C2 H2 0.9300 .
C3 C4 1.375(3) .
C5 H5 0.9300 .
C6 C7 1.501(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.510(3) .
C11 C12' 1.452(18) .
C11 C13' 1.478(14) .
C11 C14' 1.548(12) .
C11 C14 1.559(12) .
C11 C12 1.56(2) .
C11 C13 1.569(13) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.528(4) .
C17 C20' 1.425(7) .
C17 C19' 1.461(14) .
C17 C19 1.473(11) .
C17 C18 1.486(7) .
C17 C20 1.605(6) .
C17 C18' 1.642(7) .
C18' H18A 0.9600 .
C18' H18B 0.9600 .
C18' H18C 0.9600 .
C19' H19A 0.9600 .
C19' H19B 0.9600 .
C19' H19C 0.9600 .
C20' H20A 0.9600 .
C20' H20B 0.9600 .
C20' H20C 0.9600 .
C19 H19D 0.9600 .
C19 H19E 0.9600 .
C19 H19F 0.9600 .
C18 H18D 0.9600 .
C18 H18E 0.9600 .
C18 H18F 0.9600 .
C20 H20D 0.9600 .
C20 H20E 0.9600 .
C20 H20F 0.9600 .
C1W O1W 1.423(7) .
C1W O1W' 1.489(7) .
C1W C1W 1.515(7) 2_575
O1W O1W' 0.619(7) .
O1W H1W 0.8200 .
O1W' H1W' 0.8200 .
