#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:35:05 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242582.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_7242582
loop_
_publ_author_name
'Yu, Kaxi'
'Chen, Shuai'
'Amgoth, Chander'
'Tang, Guping'
'Bai, Hongzhen'
'Hu, Xiurong'
_publ_section_title
;
 Two polymorphs of remdesivir: crystal structure, solubility, and
 pharmacokinetic study
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2923
_journal_page_last               2927
_journal_paper_doi               10.1039/D1CE00175B
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H35 N6 O8 P'
_chemical_formula_sum            'C27 H35 N6 O8 P'
_chemical_formula_weight         602.58
_chemical_name_systematic        Remdesivir
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-10 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.022(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5286(17)
_cell_length_b                   12.809(2)
_cell_length_c                   11.1106(19)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.45
_cell_volume                     1475.5(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28620
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.275
_diffrn_reflns_theta_min         2.448
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1492 before and 0.0877 after correction.
The Ratio of minimum to maximum transmission is 0.6437.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 2533 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(4)
_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     387
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0576
_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)+(0.0817P)²+0.9910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                5990
_reflns_number_total             6455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00175b2.cif
_cod_data_source_block           200424_rdv_tri_3_2nd_0m
_cod_depositor_comments
'Adding full bibliography for 7242581--7242582.cif.'
_cod_original_cell_volume        1475.6(4)
_cod_database_code               7242582
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N6-H1
 0.88 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C19(H19), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
3.d X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.84791(10) 0.41823(9) 0.19832(9) 0.0285(2) Uani 1 1 d . . . . .
O1 O 0.5294(3) 0.7023(2) 0.1927(3) 0.0317(7) Uani 1 1 d . . . . .
O2 O 0.7925(3) 0.8178(3) 0.1332(3) 0.0343(7) Uani 1 1 d . . . . .
H2 H 0.872819 0.813761 0.137911 0.051 Uiso 1 1 calc GR . . . .
O3 O 0.7333(3) 0.9082(3) 0.3407(3) 0.0386(7) Uani 1 1 d . . . . .
H3 H 0.756668 0.937105 0.280311 0.058 Uiso 1 1 calc GR . . . .
O4 O 0.7888(3) 0.5278(3) 0.1544(3) 0.0322(7) Uani 1 1 d . . . . .
O5 O 0.8596(3) 0.3991(3) 0.3299(3) 0.0378(7) Uani 1 1 d . . . . .
O6 O 0.9793(3) 0.4244(3) 0.1486(3) 0.0350(7) Uani 1 1 d . . . . .
O7 O 0.8425(5) 0.0620(4) 0.2119(6) 0.0735(15) Uani 1 1 d . . . . .
O8 O 0.9526(3) 0.1864(3) 0.1357(3) 0.0408(8) Uani 1 1 d . . . . .
N1 N 0.0355(4) 0.8584(3) 0.4257(3) 0.0359(8) Uani 1 1 d . . . . .
H1A H -0.049091 0.859179 0.404752 0.043 Uiso 1 1 calc R . . . .
H1B H 0.071521 0.869408 0.502185 0.043 Uiso 1 1 calc R . . . .
N2 N 0.0510(3) 0.8244(3) 0.2258(3) 0.0321(8) Uani 1 1 d . . . . .
N3 N 0.2548(4) 0.8034(3) 0.1574(3) 0.0334(8) Uani 1 1 d . . . . .
N4 N 0.3129(3) 0.8208(3) 0.2769(3) 0.0275(7) Uani 1 1 d . . . . .
N5 N 0.4982(4) 0.9378(4) 0.0532(4) 0.0434(10) Uani 1 1 d . . . . .
N6 N 0.7626(3) 0.3296(3) 0.1191(3) 0.0298(7) Uani 1 1 d D . . . .
C1 C 0.1087(4) 0.8408(3) 0.3416(3) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.1303(4) 0.8066(4) 0.1426(4) 0.0330(9) Uani 1 1 d . . . . .
H2A H 0.087135 0.794736 0.061283 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2457(4) 0.8397(4) 0.3722(3) 0.0296(8) Uani 1 1 d . . . . .
C4 C 0.3369(4) 0.8572(4) 0.4765(4) 0.0346(9) Uani 1 1 d . . . . .
H4 H 0.319873 0.872369 0.555822 0.042 Uiso 1 1 calc R . . . .
C5 C 0.4587(4) 0.8485(4) 0.4431(4) 0.0350(9) Uani 1 1 d . . . . .
H5 H 0.539108 0.857121 0.496077 0.042 Uiso 1 1 calc R . . . .
C6 C 0.4419(4) 0.8248(3) 0.3184(3) 0.0291(8) Uani 1 1 d . . . . .
C7 C 0.5398(4) 0.8061(3) 0.2386(4) 0.0285(8) Uani 1 1 d . . . . .
C8 C 0.6503(4) 0.6729(4) 0.1564(4) 0.0301(8) Uani 1 1 d . . . . .
H8 H 0.642648 0.678266 0.065670 0.036 Uiso 1 1 calc R . . . .
C9 C 0.7527(4) 0.7490(4) 0.2190(4) 0.0277(8) Uani 1 1 d . . . . .
H9 H 0.828193 0.710387 0.265504 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6820(4) 0.8103(4) 0.3065(3) 0.0289(8) Uani 1 1 d . . . . .
H10 H 0.687129 0.767820 0.382766 0.035 Uiso 1 1 calc R . . . .
C11 C 0.5178(4) 0.8815(3) 0.1336(4) 0.0304(9) Uani 1 1 d . . . . .
C12 C 0.6728(4) 0.5609(4) 0.1960(4) 0.0324(9) Uani 1 1 d . . . . .
H12A H 0.683472 0.555318 0.286099 0.039 Uiso 1 1 calc R . . . .
H12B H 0.598812 0.516949 0.159214 0.039 Uiso 1 1 calc R . . . .
C13 C 1.0937(4) 0.4731(4) 0.2054(4) 0.0323(9) Uani 1 1 d . . . . .
C14 C 1.1942(5) 0.4679(5) 0.1409(5) 0.0446(12) Uani 1 1 d . . . . .
H14 H 1.182607 0.436354 0.062385 0.054 Uiso 1 1 calc R . . . .
C15 C 1.3122(5) 0.5095(6) 0.1929(6) 0.0630(18) Uani 1 1 d . . . . .
H15 H 1.381706 0.507820 0.148700 0.076 Uiso 1 1 calc R . . . .
C16 C 1.3303(6) 0.5534(6) 0.3079(7) 0.0612(17) Uani 1 1 d . . . . .
H16 H 1.412522 0.580061 0.343348 0.073 Uiso 1 1 calc R . . . .
C17 C 1.2305(6) 0.5584(5) 0.3705(6) 0.0555(14) Uani 1 1 d . . . . .
H17 H 1.243278 0.588860 0.449665 0.067 Uiso 1 1 calc R . . . .
C18 C 1.1084(5) 0.5189(5) 0.3191(5) 0.0475(12) Uani 1 1 d . . . . .
H18 H 1.037840 0.523739 0.361794 0.057 Uiso 1 1 calc R . . . .
C19 C 0.7393(4) 0.2267(4) 0.1664(4) 0.0351(10) Uani 1 1 d . . . . .
H19 H 0.722827 0.236668 0.251658 0.042 Uiso 1 1 calc R . . . .
C20 C 0.6170(6) 0.1807(5) 0.0919(5) 0.0522(14) Uani 1 1 d . . . . .
H20A H 0.543778 0.226597 0.097595 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.601196 0.111556 0.123948 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.627361 0.174478 0.006246 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.8496(5) 0.1495(4) 0.1730(5) 0.0413(11) Uani 1 1 d . . . . .
C22 C 1.0680(5) 0.1213(4) 0.1499(5) 0.0430(11) Uani 1 1 d . . . . .
H22A H 1.089712 0.105840 0.068573 0.052 Uiso 1 1 calc R . . . .
H22B H 1.051336 0.054287 0.188767 0.052 Uiso 1 1 calc R . . . .
C23 C 1.1813(5) 0.1773(4) 0.2288(4) 0.0386(10) Uani 1 1 d . . . . .
H23 H 1.200922 0.240830 0.183088 0.046 Uiso 1 1 calc R . . . .
C24 C 1.1485(6) 0.2143(4) 0.3525(5) 0.0442(11) Uani 1 1 d . . . . .
H24A H 1.220072 0.258515 0.393975 0.053 Uiso 1 1 calc R . . . .
H24B H 1.070155 0.258457 0.336104 0.053 Uiso 1 1 calc R . . . .
C25 C 1.1258(7) 0.1274(5) 0.4383(5) 0.0544(14) Uani 1 1 d . . . . .
H25A H 1.049647 0.087140 0.401632 0.082 Uiso 1 1 calc GR . . . .
H25B H 1.111728 0.157233 0.516083 0.082 Uiso 1 1 calc GR . . . .
H25C H 1.201294 0.081383 0.452661 0.082 Uiso 1 1 calc GR . . . .
C26 C 1.2993(5) 0.1055(5) 0.2417(5) 0.0482(12) Uani 1 1 d . . . . .
H26A H 1.318718 0.091345 0.159244 0.058 Uiso 1 1 calc R . . . .
H26B H 1.277158 0.038066 0.276445 0.058 Uiso 1 1 calc R . . . .
C27 C 1.4211(6) 0.1488(6) 0.3221(7) 0.0668(18) Uani 1 1 d . . . . .
H27A H 1.444187 0.215660 0.288740 0.100 Uiso 1 1 calc GR . . . .
H27B H 1.492172 0.099223 0.323510 0.100 Uiso 1 1 calc GR . . . .
H27C H 1.404747 0.159366 0.405443 0.100 Uiso 1 1 calc GR . . . .
H1 H 0.689(5) 0.358(6) 0.120(7) 0.080 Uiso 1 1 d DR . . . .
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
O4 P1 O6 99.77(17) . . ?
O4 P1 N6 107.80(19) . . ?
O4 P1 H1 87(2) . . ?
O5 P1 O4 114.67(19) . . ?
O5 P1 O6 115.50(18) . . ?
O5 P1 N6 111.6(2) . . ?
O5 P1 H1 108(2) . . ?
O6 P1 N6 106.49(18) . . ?
O6 P1 H1 127.8(19) . . ?
N6 P1 H1 26.5(16) . . ?
C7 O1 C8 109.0(3) . . ?
C9 O2 H2 109.5 . . ?
C10 O3 H3 109.5 . . ?
C12 O4 P1 118.2(3) . . ?
C13 O6 P1 126.9(3) . . ?
C21 O8 C22 118.5(4) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C1 N2 C2 116.6(4) . . ?
C2 N3 N4 112.8(3) . . ?
N3 N4 C3 124.1(3) . . ?
C6 N4 N3 125.7(3) . . ?
C6 N4 C3 110.2(3) . . ?
P1 N6 H1 96(6) . . ?
C19 N6 P1 123.7(3) . . ?
C19 N6 H1 100(6) . . ?
N1 C1 N2 118.6(4) . . ?
N1 C1 C3 121.4(4) . . ?
N2 C1 C3 119.9(3) . . ?
N2 C2 H2A 115.0 . . ?
N3 C2 N2 130.0(4) . . ?
N3 C2 H2A 115.0 . . ?
N4 C3 C1 116.6(3) . . ?
C4 C3 N4 107.0(4) . . ?
C4 C3 C1 136.3(4) . . ?
C3 C4 H4 126.3 . . ?
C3 C4 C5 107.4(4) . . ?
C5 C4 H4 126.3 . . ?
C4 C5 H5 125.8 . . ?
C6 C5 C4 108.4(4) . . ?
C6 C5 H5 125.8 . . ?
N4 C6 C5 107.0(3) . . ?
N4 C6 C7 123.1(3) . . ?
C5 C6 C7 130.0(4) . . ?
O1 C7 C6 110.2(3) . . ?
O1 C7 C10 102.4(3) . . ?
O1 C7 C11 109.3(3) . . ?
C6 C7 C10 114.4(3) . . ?
C6 C7 C11 109.2(3) . . ?
C11 C7 C10 111.1(3) . . ?
O1 C8 H8 110.0 . . ?
O1 C8 C9 107.0(3) . . ?
O1 C8 C12 105.5(3) . . ?
C9 C8 H8 110.0 . . ?
C12 C8 H8 110.0 . . ?
C12 C8 C9 114.3(3) . . ?
O2 C9 C8 111.0(3) . . ?
O2 C9 H9 110.7 . . ?
O2 C9 C10 109.9(4) . . ?
C8 C9 H9 110.7 . . ?
C8 C9 C10 103.5(3) . . ?
C10 C9 H9 110.7 . . ?
O3 C10 C7 117.3(4) . . ?
O3 C10 C9 115.1(3) . . ?
O3 C10 H10 107.3 . . ?
C7 C10 H10 107.3 . . ?
C9 C10 C7 101.9(3) . . ?
C9 C10 H10 107.3 . . ?
N5 C11 C7 178.4(5) . . ?
O4 C12 C8 106.6(3) . . ?
O4 C12 H12A 110.4 . . ?
O4 C12 H12B 110.4 . . ?
C8 C12 H12A 110.4 . . ?
C8 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 O6 114.8(4) . . ?
C18 C13 O6 123.5(4) . . ?
C18 C13 C14 121.6(5) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.3(5) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
N6 C19 H19 107.1 . . ?
N6 C19 C20 109.5(4) . . ?
N6 C19 C21 115.6(4) . . ?
C20 C19 H19 107.1 . . ?
C21 C19 H19 107.1 . . ?
C21 C19 C20 110.0(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 O8 123.5(5) . . ?
O7 C21 C19 121.8(5) . . ?
O8 C21 C19 114.7(4) . . ?
O8 C22 H22A 109.6 . . ?
O8 C22 H22B 109.6 . . ?
O8 C22 C23 110.2(4) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23 107.4 . . ?
C22 C23 C24 112.3(4) . . ?
C22 C23 C26 108.1(4) . . ?
C24 C23 H23 107.4 . . ?
C26 C23 H23 107.4 . . ?
C26 C23 C24 113.8(4) . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.7(4) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 108.6 . . ?
C23 C26 H26B 108.6 . . ?
C23 C26 C27 114.8(5) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
P1 O4 1.578(3) . ?
P1 O5 1.466(3) . ?
P1 O6 1.579(3) . ?
P1 N6 1.611(4) . ?
P1 H1 1.91(7) . ?
O1 C7 1.422(5) . ?
O1 C8 1.451(5) . ?
O2 H2 0.8400 . ?
O2 C9 1.414(5) . ?
O3 H3 0.8400 . ?
O3 C10 1.392(6) . ?
O4 C12 1.444(5) . ?
O6 C13 1.405(5) . ?
O7 C21 1.208(7) . ?
O8 C21 1.314(6) . ?
O8 C22 1.459(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C1 1.330(5) . ?
N2 C1 1.340(5) . ?
N2 C2 1.368(5) . ?
N3 N4 1.379(4) . ?
N3 C2 1.294(6) . ?
N4 C3 1.394(5) . ?
N4 C6 1.357(5) . ?
N5 C11 1.139(6) . ?
N6 C19 1.455(6) . ?
N6 H1 0.86(3) . ?
C1 C3 1.423(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(5) . ?
C6 C7 1.492(5) . ?
C7 C10 1.556(5) . ?
C7 C11 1.501(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.528(6) . ?
C8 C12 1.506(7) . ?
C9 H9 1.0000 . ?
C9 C10 1.538(6) . ?
C10 H10 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.379(6) . ?
C13 C18 1.377(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(8) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.523(7) . ?
C19 C21 1.517(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.531(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.548(7) . ?
C23 C26 1.532(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.512(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.534(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O2 H2 N2 0.84 1.96 2.738(5) 153.1 1_655
O3 H3 O7 0.84 2.05 2.798(6) 148.3 1_565
N1 H1A O3 0.88 2.36 3.220(5) 164.9 1_455
N1 H1B O5 0.88 1.92 2.797(5) 176.1 2_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 121304016
