# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_temp_a_refined
_database_code_depnum_ccdc_archive 'CCDC 2061565'
loop_
_audit_author_name
_audit_author_address
'Xiang Liu'
;Xtalpi Inc
China
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_temp_a_refined      
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: confidential
;
_vrf_DIFF003_temp_a_refined      
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: electron diffraction measurement
;
_vrf_SHFSU01_temp_a_refined      
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_THETM01_temp_a_refined      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT080_temp_a_refined      
;
PROBLEM: Maximum Shift/Error ............................       1.27 Why ?
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT183_temp_a_refined      
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT184_temp_a_refined      
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT185_temp_a_refined      
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT234_temp_a_refined      
;
PROBLEM: Large Hirshfeld Difference C00D     --C00Y     .       0.33 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT413_temp_a_refined      
;
PROBLEM: Short Inter XH3 .. XHn     H4C      ..H01G     .       1.79 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT660_temp_a_refined      
;
PROBLEM: No Valid _diffrn_radiation_type Value Reported .     Please Do !
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT699_temp_a_refined      
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: electron diffraction
;
_vrf_RINTA01_temp_a_refined      
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT020_temp_a_refined      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.230 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT029_temp_a_refined      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.947 Why?
RESPONSE: natural for electron diffraction
;
_vrf_PLAT035_temp_a_refined      
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: cannot be determined by electron diffraction
;
_vrf_PLAT082_temp_a_refined      
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT084_temp_a_refined      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT149_temp_a_refined      
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.60 Degree
RESPONSE: natural for electron diffraction
;
_vrf_PLAT213_temp_a_refined      
;
PROBLEM: Atom C00G            has ADP max/min Ratio .....        4.2 oblate
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT234_temp_a_refined_2    
;
PROBLEM: Large Hirshfeld Difference C2       --C003     .       0.27 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT242_temp_a_refined      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C00Y Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT340_temp_a_refined      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03561 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT360_temp_a_refined      
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C00Z     - C010     .       1.33 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
# Added during the CSD deposition process: Sunday 07 February 2021 06:01 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        remdesivir
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H34 N6 O8 P'
_chemical_formula_weight         601.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.51(4)
_cell_length_b                   12.83(14)
_cell_length_c                   11.14(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.2(6)
_cell_angle_gamma                90
_cell_volume                     1478(22)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             234
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.02508
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11574
_diffrn_reflns_av_unetI/netI     0.2468
_diffrn_reflns_av_R_equivalents  0.2297
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         0.086
_diffrn_reflns_theta_max         0.777
_diffrn_reflns_theta_full        0.777
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.912
_reflns_number_total             3562
_reflns_number_gt                2006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.873
_reflns_Friedel_fraction_full    0.873

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2667P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2289
_refine_ls_R_factor_gt           0.1564
_refine_ls_wR_factor_ref         0.4145
_refine_ls_wR_factor_gt          0.3590
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          1.274
_refine_ls_shift/su_mean         0.020

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
N2 N 0.6765(6) 0.8003(12) 0.7256(10) 0.064(5) Uani 1 1 d G . . . .
N3 N 0.7399(8) 0.7831(12) 0.8445(9) 0.079(6) Uani 1 1 d G . . . .
C00K C 0.8742(8) 0.7828(14) 0.8711(9) 0.080(7) Uani 1 1 d G . . . .
H00K H 0.916654 0.771256 0.950616 0.095 Uiso 1 1 calc R U . . .
N00B N 0.9452(6) 0.7998(14) 0.7788(11) 0.067(5) Uani 1 1 d G . . . .
C004 C 0.8818(8) 0.8171(13) 0.6599(9) 0.074(7) Uani 1 1 d G . . . .
C00H C 0.7475(8) 0.8173(13) 0.6334(8) 0.068(6) Uani 1 1 d G . . . .
C3 C -0.0843(9) 0.4441(13) 0.7931(14) 0.081(8) Uani 1 1 d G . . . .
C00V C -0.1055(13) 0.4873(13) 0.6768(14) 0.086(7) Uani 1 1 d G . . . .
H00V H -0.039661 0.487211 0.630947 0.104 Uiso 1 1 calc R U . . .
C00Q C -0.2250(16) 0.5305(16) 0.6290(14) 0.103(8) Uani 1 1 d G . . . .
H00Q H -0.239211 0.559328 0.551178 0.124 Uiso 1 1 calc R U . . .
C00R C -0.3234(13) 0.5305(17) 0.6975(18) 0.130(12) Uani 1 1 d G . . . .
H00R H -0.403385 0.559426 0.665558 0.156 Uiso 1 1 calc R U . . .
C015 C -0.3022(11) 0.4874(16) 0.8139(17) 0.107(10) Uani 1 1 d G . . . .
H015 H -0.368010 0.487407 0.859708 0.128 Uiso 1 1 calc R U . . .
C00W C -0.1826(12) 0.4442(14) 0.8617(14) 0.127(14) Uani 1 1 d G . . . .
H00W H -0.168460 0.415290 0.939480 0.152 Uiso 1 1 calc R U . . .
P001 P 0.1567(8) 0.3923(9) 0.7950(10) 0.062(3) Uani 1 1 d . . . . .
O1 O 0.2615(16) 0.877(2) 0.662(2) 0.099(7) Uani 1 1 d . . . . .
H1C H 0.243257 0.908667 0.720359 0.148 Uiso 1 1 calc R U . . .
N1 N 0.9530(18) 0.827(2) 0.575(2) 0.091(7) Uani 1 1 d . . . . .
H1A H 0.916659 0.833946 0.499589 0.109 Uiso 1 1 calc R U . . .
H1B H 1.035970 0.826546 0.594007 0.109 Uiso 1 1 calc R U . . .
C1 C 0.5300(15) 0.823(2) 0.566(2) 0.084(8) Uani 1 1 d . . . . .
H1 H 0.449378 0.831487 0.517030 0.101 Uiso 1 1 calc R U . . .
O2 O 0.0276(13) 0.3972(18) 0.850(2) 0.090(6) Uani 1 1 d . . . . .
O002 O 0.2139(16) 0.4983(16) 0.8413(17) 0.074(5) Uani 1 1 d . . . . .
C2 C 0.4577(15) 0.781(2) 0.764(2) 0.066(6) Uani 1 1 d . . . . .
O3 O 0.051(3) 0.159(2) 0.867(2) 0.108(8) Uani 1 1 d . . . . .
O4 O 0.164(3) 0.040(5) 0.763(10) 0.33(5) Uani 1 1 d . . . . .
C003 C 0.4766(15) 0.8544(15) 0.8661(18) 0.050(4) Uani 1 1 d . . . . .
N4 N 0.2419(18) 0.3018(15) 0.8779(15) 0.067(5) Uani 1 1 d . . . . .
H4 H 0.276592 0.317275 0.951580 0.080 Uiso 1 1 calc R U . . .
C4 C 0.388(2) 0.153(2) 0.905(3) 0.111(10) Uani 1 1 d . . . . .
H4A H 0.395006 0.079876 0.890498 0.167 Uiso 1 1 calc R U . . .
H4B H 0.390134 0.164999 0.990554 0.167 Uiso 1 1 calc R U . . .
H4C H 0.459692 0.188844 0.880225 0.167 Uiso 1 1 calc R U . . .
O5 O 0.4643(14) 0.6833(16) 0.8143(17) 0.068(5) Uani 1 1 d . . . . .
O006 O 0.2021(17) 0.786(2) 0.8654(19) 0.105(9) Uani 1 1 d . . . . .
H00I H 0.128187 0.803955 0.836262 0.157 Uiso 1 1 calc R U . . .
C00C C 0.5519(15) 0.7999(17) 0.6847(16) 0.055(5) Uani 1 1 d . . . . .
C00D C 0.2630(16) 0.194(2) 0.833(3) 0.091(8) Uani 1 1 d . . . . .
H00D H 0.275924 0.201400 0.748485 0.109 Uiso 1 1 calc R U . . .
N00F N 0.4949(16) 0.915(2) 0.945(2) 0.079(6) Uani 1 1 d . . . . .
C00G C 0.2453(15) 0.718(2) 0.789(3) 0.091(8) Uani 1 1 d . . . . .
H00G H 0.172194 0.678721 0.743380 0.109 Uiso 1 1 calc R U . . .
C00L C 0.3095(18) 0.7884(19) 0.6966(19) 0.070(6) Uani 1 1 d . . . . .
H00L H 0.304426 0.746807 0.622084 0.084 Uiso 1 1 calc R U . . .
C00N C 0.3459(17) 0.6448(18) 0.847(2) 0.075(7) Uani 1 1 d . . . . .
H00N H 0.351737 0.644977 0.935347 0.090 Uiso 1 1 calc R U . . .
C00P C 0.6540(18) 0.8327(19) 0.527(2) 0.077(7) Uani 1 1 d . . . . .
H00P H 0.668711 0.846247 0.448997 0.093 Uiso 1 1 calc R U . . .
C00T C -0.2888(18) 0.079(3) 0.753(3) 0.122(12) Uani 1 1 d . . . . .
H00A H -0.295256 0.058801 0.835229 0.146 Uiso 1 1 calc R U . . .
H00B H -0.276154 0.016594 0.707858 0.146 Uiso 1 1 calc R U . . .
C00U C 0.3230(19) 0.538(2) 0.798(2) 0.072(6) Uani 1 1 d . . . . .
H00C H 0.306904 0.539269 0.709611 0.087 Uiso 1 1 calc R U . . .
H00E H 0.397934 0.494681 0.825864 0.087 Uiso 1 1 calc R U . . .
O00X O 0.1483(13) 0.368(2) 0.671(2) 0.098(8) Uani 1 1 d . . . . .
C00Y C 0.152(3) 0.127(3) 0.831(3) 0.113(11) Uani 1 1 d . . . . .
C00Z C -0.138(3) 0.185(3) 0.659(3) 0.111(10) Uani 1 1 d . . . . .
H00F H -0.053736 0.218003 0.681012 0.133 Uiso 1 1 calc R U . . .
H00H H -0.199146 0.238144 0.623068 0.133 Uiso 1 1 calc R U . . .
C010 C -0.174(2) 0.146(2) 0.758(3) 0.090(7) Uani 1 1 d . . . . .
H010 H -0.194966 0.207696 0.802528 0.108 Uiso 1 1 calc R U . . .
C011 C -0.131(3) 0.092(2) 0.559(3) 0.111(10) Uani 1 1 d . . . . .
H01A H -0.103609 0.121285 0.487806 0.167 Uiso 1 1 calc R U . . .
H01B H -0.214336 0.061062 0.535747 0.167 Uiso 1 1 calc R U . . .
H01C H -0.069550 0.040409 0.594172 0.167 Uiso 1 1 calc R U . . .
C012 C -0.064(4) 0.089(3) 0.851(3) 0.138(14) Uani 1 1 d . . . . .
H01D H -0.092270 0.078880 0.928924 0.165 Uiso 1 1 calc R U . . .
H01E H -0.044246 0.022188 0.819683 0.165 Uiso 1 1 calc R U . . .
C013 C -0.423(5) 0.132(5) 0.691(5) 0.24(3) Uani 1 1 d . . . . .
H01F H -0.406480 0.197135 0.654940 0.366 Uiso 1 1 calc R U . . .
H01G H -0.475769 0.142918 0.751804 0.366 Uiso 1 1 calc R U . . .
H01H H -0.467485 0.086138 0.628801 0.366 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N2 C00C 1.309(19) . ?
N2 N3 1.3900 . ?
N2 C00H 1.3900 . ?
N3 C00K 1.3900 . ?
C00K N00B 1.3900 . ?
N00B C004 1.3900 . ?
C004 N1 1.32(2) . ?
C004 C00H 1.3900 . ?
C00H C00P 1.41(3) . ?
C3 O2 1.37(2) . ?
C3 C00V 1.3900 . ?
C3 C00W 1.3900 . ?
C3 P001 2.615(15) . ?
C00V C00Q 1.3900 . ?
C00Q C00R 1.3900 . ?
C00R C015 1.3900 . ?
C015 C00W 1.3900 . ?
P001 O00X 1.40(3) . ?
P001 O002 1.54(3) . ?
P001 O2 1.583(19) . ?
P001 N4 1.65(3) . ?
P001 C00U 2.56(3) . ?
P001 C00D 2.78(4) . ?
O1 C00L 1.28(3) . ?
C1 C00C 1.33(3) . ?
C1 C00P 1.45(3) . ?
O002 C00U 1.42(3) . ?
C2 O5 1.37(3) . ?
C2 C003 1.46(3) . ?
C2 C00C 1.46(3) . ?
C2 C00L 1.61(2) . ?
O3 C00Y 1.27(4) . ?
O3 C012 1.49(4) . ?
O4 C00Y 1.36(6) . ?
C003 N00F 1.16(3) . ?
N4 C00D 1.50(4) . ?
C4 C00D 1.51(3) . ?
O5 C00N 1.44(3) . ?
O006 C00G 1.35(4) . ?
C00D C00Y 1.45(4) . ?
C00G C00N 1.47(3) . ?
C00G C00L 1.61(3) . ?
C00N C00U 1.47(4) . ?
C00T C010 1.47(4) . ?
C00T C013 1.60(7) . ?
C00Z C010 1.33(4) . ?
C00Z C011 1.64(4) . ?
C010 C012 1.59(5) . ?

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
C00C N2 N3 127.7(11) . . ?
C00C N2 C00H 112.3(11) . . ?
N3 N2 C00H 120.0 . . ?
N2 N3 C00K 120.0 . . ?
N3 C00K N00B 120.0 . . ?
C00K N00B C004 120.0 . . ?
N1 C004 C00H 122.2(12) . . ?
N1 C004 N00B 117.7(12) . . ?
C00H C004 N00B 120.0 . . ?
C004 C00H N2 120.0 . . ?
C004 C00H C00P 135.2(11) . . ?
N2 C00H C00P 104.8(11) . . ?
O2 C3 C00V 125.8(13) . . ?
O2 C3 C00W 114.2(13) . . ?
C00V C3 C00W 120.0 . . ?
O2 C3 P001 29.9(9) . . ?
C00V C3 P001 95.9(8) . . ?
C00W C3 P001 144.1(7) . . ?
C00Q C00V C3 120.0 . . ?
C00V C00Q C00R 120.0 . . ?
C00Q C00R C015 120.0 . . ?
C00R C015 C00W 120.0 . . ?
C015 C00W C3 120.0 . . ?
O00X P001 O002 118.5(15) . . ?
O00X P001 O2 118.6(13) . . ?
O002 P001 O2 98.4(11) . . ?
O00X P001 N4 109.2(14) . . ?
O002 P001 N4 107.1(12) . . ?
O2 P001 N4 103.4(13) . . ?
O00X P001 C00U 95.6(12) . . ?
O002 P001 C00U 28.7(9) . . ?
O2 P001 C00U 126.6(11) . . ?
N4 P001 C00U 101.9(11) . . ?
O00X P001 C3 99.1(10) . . ?
O002 P001 C3 95.6(10) . . ?
O2 P001 C3 25.6(9) . . ?
N4 P001 C3 127.9(9) . . ?
C00U P001 C3 118.2(9) . . ?
O00X P001 C00D 84.3(13) . . ?
O002 P001 C00D 129.4(11) . . ?
O2 P001 C00D 109.1(11) . . ?
N4 P001 C00D 26.5(8) . . ?
C00U P001 C00D 114.3(9) . . ?
C3 P001 C00D 126.6(7) . . ?
C00C C1 C00P 108.0(16) . . ?
C3 O2 P001 124.5(18) . . ?
C00U O002 P001 119.8(15) . . ?
O5 C2 C003 107(2) . . ?
O5 C2 C00C 114.0(18) . . ?
C003 C2 C00C 110.5(19) . . ?
O5 C2 C00L 102.6(17) . . ?
C003 C2 C00L 108.3(19) . . ?
C00C C2 C00L 114.1(17) . . ?
C00Y O3 C012 118(3) . . ?
N00F C003 C2 177(2) . . ?
C00D N4 P001 124.1(16) . . ?
C2 O5 C00N 115.6(16) . . ?
N2 C00C C1 109.2(14) . . ?
N2 C00C C2 122.2(16) . . ?
C1 C00C C2 128.4(16) . . ?
C00Y C00D N4 112.9(18) . . ?
C00Y C00D C4 115(3) . . ?
N4 C00D C4 108(2) . . ?
C00Y C00D P001 103.9(16) . . ?
N4 C00D P001 29.4(10) . . ?
C4 C00D P001 133.5(19) . . ?
O006 C00G C00N 116(2) . . ?
O006 C00G C00L 105(3) . . ?
C00N C00G C00L 106.6(16) . . ?
O1 C00L C2 120(2) . . ?
O1 C00L C00G 121(2) . . ?
C2 C00L C00G 98.5(14) . . ?
O5 C00N C00G 105(2) . . ?
O5 C00N C00U 108.6(17) . . ?
C00G C00N C00U 112(2) . . ?
C00H C00P C1 105.6(17) . . ?
C010 C00T C013 115(3) . . ?
O002 C00U C00N 107.5(17) . . ?
O002 C00U P001 31.5(10) . . ?
C00N C00U P001 138.7(14) . . ?
O3 C00Y O4 127(4) . . ?
O3 C00Y C00D 121(3) . . ?
O4 C00Y C00D 110(3) . . ?
C010 C00Z C011 110(3) . . ?
C00Z C010 C00T 123(3) . . ?
C00Z C010 C012 116(3) . . ?
C00T C010 C012 105(2) . . ?
O3 C012 C010 107(3) . . ?

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
C00C N2 N3 C00K 177.8(19) . . . . ?
C00H N2 N3 C00K 0.0 . . . . ?
N2 N3 C00K N00B 0.0 . . . . ?
N3 C00K N00B C004 0.0 . . . . ?
C00K N00B C004 N1 -176.3(16) . . . . ?
C00K N00B C004 C00H 0.0 . . . . ?
N1 C004 C00H N2 176.1(17) . . . . ?
N00B C004 C00H N2 0.0 . . . . ?
N1 C004 C00H C00P -5(2) . . . . ?
N00B C004 C00H C00P 179(2) . . . . ?
C00C N2 C00H C004 -178.1(16) . . . . ?
N3 N2 C00H C004 0.0 . . . . ?
C00C N2 C00H C00P 2.5(17) . . . . ?
N3 N2 C00H C00P -179.4(16) . . . . ?
O2 C3 C00V C00Q 178(2) . . . . ?
C00W C3 C00V C00Q 0.0 . . . . ?
P001 C3 C00V C00Q -179.0(10) . . . . ?
C3 C00V C00Q C00R 0.0 . . . . ?
C00V C00Q C00R C015 0.0 . . . . ?
C00Q C00R C015 C00W 0.0 . . . . ?
C00R C015 C00W C3 0.0 . . . . ?
O2 C3 C00W C015 -178.6(19) . . . . ?
C00V C3 C00W C015 0.0 . . . . ?
P001 C3 C00W C015 178.2(17) . . . . ?
C00V C3 O2 P001 5(3) . . . . ?
C00W C3 O2 P001 -176.3(15) . . . . ?
O00X P001 O2 C3 -44(3) . . . . ?
O002 P001 O2 C3 85(2) . . . . ?
N4 P001 O2 C3 -165(2) . . . . ?
C00U P001 O2 C3 79(3) . . . . ?
C00D P001 O2 C3 -138(2) . . . . ?
O00X P001 O002 C00U -40(2) . . . . ?
O2 P001 O002 C00U -169.7(18) . . . . ?
N4 P001 O002 C00U 83.5(19) . . . . ?
C3 P001 O002 C00U -144.0(16) . . . . ?
C00D P001 O002 C00U 67(2) . . . . ?
O00X P001 N4 C00D -21(2) . . . . ?
O002 P001 N4 C00D -150.6(16) . . . . ?
O2 P001 N4 C00D 106.0(19) . . . . ?
C00U P001 N4 C00D -121.4(16) . . . . ?
C3 P001 N4 C00D 97.7(18) . . . . ?
C003 C2 O5 C00N 84(2) . . . . ?
C00C C2 O5 C00N -153.8(18) . . . . ?
C00L C2 O5 C00N -30(3) . . . . ?
N3 N2 C00C C1 178.1(16) . . . . ?
C00H N2 C00C C1 -4(2) . . . . ?
N3 N2 C00C C2 1(3) . . . . ?
C00H N2 C00C C2 178.5(18) . . . . ?
C00P C1 C00C N2 4(3) . . . . ?
C00P C1 C00C C2 -179(2) . . . . ?
O5 C2 C00C N2 -65(3) . . . . ?
C003 C2 C00C N2 55(3) . . . . ?
C00L C2 C00C N2 178(2) . . . . ?
O5 C2 C00C C1 118(3) . . . . ?
C003 C2 C00C C1 -122(3) . . . . ?
C00L C2 C00C C1 1(4) . . . . ?
P001 N4 C00D C00Y -77(3) . . . . ?
P001 N4 C00D C4 153.8(19) . . . . ?
O5 C2 C00L O1 165(2) . . . . ?
C003 C2 C00L O1 53(3) . . . . ?
C00C C2 C00L O1 -71(3) . . . . ?
O5 C2 C00L C00G 33(2) . . . . ?
C003 C2 C00L C00G -80(2) . . . . ?
C00C C2 C00L C00G 157(2) . . . . ?
O006 C00G C00L O1 -35(3) . . . . ?
C00N C00G C00L O1 -159(2) . . . . ?
O006 C00G C00L C2 97(2) . . . . ?
C00N C00G C00L C2 -27(3) . . . . ?
C2 O5 C00N C00G 12(3) . . . . ?
C2 O5 C00N C00U 132(2) . . . . ?
O006 C00G C00N O5 -105(2) . . . . ?
C00L C00G C00N O5 12(3) . . . . ?
O006 C00G C00N C00U 137(2) . . . . ?
C00L C00G C00N C00U -106(2) . . . . ?
C004 C00H C00P C1 -179.4(16) . . . . ?
N2 C00H C00P C1 0(2) . . . . ?
C00C C1 C00P C00H -2(3) . . . . ?
P001 O002 C00U C00N 173.5(16) . . . . ?
O5 C00N C00U O002 174.2(17) . . . . ?
C00G C00N C00U O002 -70(3) . . . . ?
O5 C00N C00U P001 179.4(18) . . . . ?
C00G C00N C00U P001 -65(3) . . . . ?
C012 O3 C00Y O4 9(8) . . . . ?
C012 O3 C00Y C00D 174(3) . . . . ?
N4 C00D C00Y O3 -2(4) . . . . ?
C4 C00D C00Y O3 123(3) . . . . ?
P001 C00D C00Y O3 -31(3) . . . . ?
N4 C00D C00Y O4 166(5) . . . . ?
C4 C00D C00Y O4 -69(6) . . . . ?
P001 C00D C00Y O4 136(5) . . . . ?
C011 C00Z C010 C00T -51(4) . . . . ?
C011 C00Z C010 C012 80(3) . . . . ?
C013 C00T C010 C00Z -59(5) . . . . ?
C013 C00T C010 C012 166(3) . . . . ?
C00Y O3 C012 C010 -115(3) . . . . ?
C00Z C010 C012 O3 46(3) . . . . ?
C00T C010 C012 O3 -176(3) . . . . ?

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
_geom_hbond_publ_flag
O1 H1C O4 0.82 1.98 2.67(6) 141.4 1_565 yes
N1 H1B O1 0.86 2.44 3.28(3) 163.7 1_655 yes
N1 H1A O00X 0.86 1.95 2.80(4) 171.2 2_656 yes

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Remdesivir_formIV_refined
_database_code_depnum_ccdc_archive 'CCDC 2061567'
loop_
_audit_author_name
_audit_author_address
'Xiang Liu'
;Xtalpi Inc
China
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_Remdesivir_formIV_refined 
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: confidential
;
_vrf_DIFF003_Remdesivir_formIV_refined 
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: electron diffraction measurement
;
_vrf_RINTA01_Remdesivir_formIV_refined 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_SHFSU01_Remdesivir_formIV_refined 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_THETM01_Remdesivir_formIV_refined 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: natural for electron diffraction
;
_vrf_PLAT020_Remdesivir_formIV_refined 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.402 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT029_Remdesivir_formIV_refined 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?
RESPONSE: natural for electron diffraction
;
_vrf_PLAT080_Remdesivir_formIV_refined 
;
PROBLEM: Maximum Shift/Error ............................       0.70 Why ?
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT183_Remdesivir_formIV_refined 
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT184_Remdesivir_formIV_refined 
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT185_Remdesivir_formIV_refined 
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT211_Remdesivir_formIV_refined 
;
PROBLEM: ADP of Atom C3        is N.P.D. or (nearly) 2D .     Please Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT213_Remdesivir_formIV_refined 
;
PROBLEM: Atom O4              has ADP max/min Ratio .....        7.0 prolat
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT234_Remdesivir_formIV_refined 
;
PROBLEM: Large Hirshfeld Difference O4       --C00X     .       0.37 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT241_Remdesivir_formIV_refined 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C11 Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT242_Remdesivir_formIV_refined 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C00U Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT316_Remdesivir_formIV_refined 
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..       C009 Check
RESPONSE: C-N bond is single bond
;
_vrf_PLAT413_Remdesivir_formIV_refined 
;
PROBLEM: Short Inter XH3 .. XHn     H00H     ..H10A     .       1.81 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT660_Remdesivir_formIV_refined 
;
PROBLEM: No Valid _diffrn_radiation_type Value Reported .     Please Do !
RESPONSE: electron diffraction
;
_vrf_PLAT699_Remdesivir_formIV_refined 
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: confidential
;
_vrf_PLAT035_Remdesivir_formIV_refined 
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: cannot be determined by electron diffraction
;
_vrf_PLAT082_Remdesivir_formIV_refined 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT084_Remdesivir_formIV_refined 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT089_Remdesivir_formIV_refined 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.94 Note
RESPONSE: natural for electron diffraction
;
_vrf_PLAT149_Remdesivir_formIV_refined 
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.70 Degree
RESPONSE: natural for electron diffraction
;
_vrf_PLAT213_Remdesivir_formIV_refined_2 
;
PROBLEM: Atom N1              has ADP max/min Ratio .....        4.5 prolat
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT220_Remdesivir_formIV_refined 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.2 Ratio
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT234_Remdesivir_formIV_refined_2 
;
PROBLEM: Large Hirshfeld Difference P1       --O002     .       0.26 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT241_Remdesivir_formIV_refined_2 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O4 Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT242_Remdesivir_formIV_refined_2 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       O002 Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT340_Remdesivir_formIV_refined 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04696 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT360_Remdesivir_formIV_refined 
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C00O     - C11      .       1.32 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT414_Remdesivir_formIV_refined 
;
PROBLEM: Short Intra D-H..H-X       H00A     ..H00R             1.88 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
# Added during the CSD deposition process: Sunday 07 February 2021 06:11 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        remdesivir
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H35 N6 O8 P'
_chemical_formula_weight         602.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.35(7)
_cell_length_b                   12.5(2)
_cell_length_c                   11.52(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.7(7)
_cell_angle_gamma                90
_cell_volume                     1453(35)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             235
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.02508
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19547
_diffrn_reflns_av_unetI/netI     0.2907
_diffrn_reflns_av_R_equivalents  0.4016
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         0.071
_diffrn_reflns_theta_max         0.745
_diffrn_reflns_theta_full        0.745
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             3133
_reflns_number_gt                1639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     0.917
_reflns_Friedel_fraction_full    0.917

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2209P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3133
_refine_ls_number_parameters     360
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2348
_refine_ls_R_factor_gt           0.1582
_refine_ls_wR_factor_ref         0.4009
_refine_ls_wR_factor_gt          0.3548
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.704
_refine_ls_shift/su_mean         0.025

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
N3 N 0.3356(7) 0.8393(12) 0.2708(13) 0.072(6) Uani 1 1 d G . . . .
C00C C 0.2675(11) 0.8500(12) 0.3606(10) 0.078(8) Uani 1 1 d G . . . .
C5 C 0.1294(11) 0.8533(11) 0.3319(11) 0.053(6) Uani 1 1 d G . . . .
N00D N 0.0594(7) 0.8461(13) 0.2133(12) 0.078(7) Uani 1 1 d G . . . .
C6 C 0.1274(10) 0.8354(16) 0.1235(10) 0.094(9) Uani 1 1 d G . . . .
H6 H 0.080582 0.830523 0.044144 0.112 Uiso 1 1 calc R U . . .
N5 N 0.2656(10) 0.8320(15) 0.1522(11) 0.092(8) Uani 1 1 d G . . . .
C00F C 1.0558(15) 0.4677(16) 0.230(2) 0.110(13) Uani 1 1 d G . . . .
C1 C 1.0815(19) 0.5124(19) 0.344(2) 0.17(2) Uani 1 1 d G . . . .
H1 H 1.022698 0.501342 0.392521 0.199 Uiso 1 1 calc R U . . .
C2 C 1.195(2) 0.5735(18) 0.385(2) 0.128(14) Uani 1 1 d G . . . .
H2 H 1.212431 0.603387 0.460935 0.153 Uiso 1 1 calc R U . . .
C00L C 1.2831(16) 0.5900(16) 0.312(2) 0.16(2) Uani 1 1 d G . . . .
H00L H 1.359206 0.630874 0.339792 0.197 Uiso 1 1 calc R U . . .
C00V C 1.2574(18) 0.545(2) 0.199(2) 0.29(5) Uani 1 1 d G . . . .
H00V H 1.316249 0.556316 0.150234 0.350 Uiso 1 1 calc R U . . .
C00I C 1.144(2) 0.484(2) 0.1578(18) 0.148(16) Uani 1 1 d G . . . .
H00I H 1.126516 0.454271 0.081818 0.177 Uiso 1 1 calc R U . . .
O002 O 0.759(2) 0.508(2) 0.169(3) 0.112(10) Uani 1 1 d . . . . .
N2 N 0.0662(17) 0.8672(16) 0.411(3) 0.108(11) Uani 1 1 d . . . . .
H2A H -0.019105 0.871973 0.391807 0.129 Uiso 1 1 calc R U . . .
H2B H 0.108146 0.871830 0.484994 0.129 Uiso 1 1 calc R U . . .
O3 O 0.692(3) 0.098(2) 0.291(3) 0.116(11) Uani 1 1 d . . . . .
C3 C 0.654(4) 0.1716(19) 0.233(6) 0.19(3) Uani 1 1 d . . . . .
O4 O 0.529(2) 0.223(6) 0.226(3) 0.28(4) Uani 1 1 d . . . . .
O004 O 0.8148(19) 0.3683(19) 0.3363(19) 0.076(6) Uani 1 1 d . . . . .
N4 N 0.523(2) 0.9767(18) 0.054(3) 0.082(8) Uani 1 1 d . . . . .
C4 C 0.5411(16) 0.914(2) 0.127(2) 0.058(6) Uani 1 1 d . . . . .
O5 O 0.5269(17) 0.7190(17) 0.157(3) 0.087(8) Uani 1 1 d . . . . .
C8 C 0.367(2) 0.861(2) 0.458(3) 0.097(9) Uani 1 1 d . . . . .
H8 H 0.356677 0.870754 0.534824 0.117 Uiso 1 1 calc R U . . .
C9 C 0.4900(17) 0.8544(19) 0.425(3) 0.093(11) Uani 1 1 d . . . . .
H9 H 0.573562 0.860821 0.477128 0.112 Uiso 1 1 calc R U . . .
C10 C 0.149(4) 0.210(5) 0.430(7) 0.38(7) Uani 1 1 d D . . . .
H10A H 0.173190 0.253818 0.499967 0.566 Uiso 1 1 calc R U . . .
H10B H 0.088421 0.155671 0.441443 0.566 Uiso 1 1 calc R U . . .
H10C H 0.106884 0.253933 0.362745 0.566 Uiso 1 1 calc R U . . .
C11 C 0.651(2) 0.565(2) 0.180(6) 0.28(4) Uani 1 1 d . . . . .
H11A H 0.572747 0.525610 0.139669 0.338 Uiso 1 1 calc R U . . .
H11B H 0.651302 0.566918 0.264104 0.338 Uiso 1 1 calc R U . . .
C009 C 0.700(3) 0.208(3) 0.118(3) 0.118(13) Uani 1 1 d . . . . .
H009 H 0.628361 0.191984 0.048322 0.142 Uiso 1 1 calc R U . . .
C00A C 0.752(2) 0.7488(18) 0.200(3) 0.077(9) Uani 1 1 d . . . . .
H00A H 0.828583 0.707263 0.243024 0.092 Uiso 1 1 calc R U . . .
C00H C 0.696(2) 0.808(2) 0.295(2) 0.076(8) Uani 1 1 d . . . . .
H00H H 0.698254 0.759025 0.362247 0.091 Uiso 1 1 calc R U . . .
C00N C 0.5559(13) 0.8190(19) 0.228(2) 0.061(7) Uani 1 1 d . . . . .
C00O C 0.6378(16) 0.664(2) 0.140(3) 0.071(8) Uani 1 1 d . . . . .
H00O H 0.632663 0.662411 0.053575 0.085 Uiso 1 1 calc R U . . .
C00R C 0.196(4) 0.105(2) 0.120(4) 0.17(2) Uani 1 1 d D . . . .
H00D H 0.145423 0.071358 0.170204 0.256 Uiso 1 1 calc R U . . .
H00E H 0.268198 0.059051 0.113626 0.256 Uiso 1 1 calc R U . . .
H00F H 0.139356 0.116642 0.042214 0.256 Uiso 1 1 calc R U . . .
C00S C 0.4635(19) 0.836(2) 0.298(2) 0.070(7) Uani 1 1 d . . . . .
O00T O 0.7916(19) 0.805(2) 0.121(2) 0.091(7) Uani 1 1 d . . . . .
H00R H 0.872931 0.809283 0.138694 0.136 Uiso 1 1 calc R U . . .
C00U C 0.273(4) 0.159(3) 0.405(5) 0.18(2) Uani 1 1 d D . . . .
H00G H 0.253674 0.084535 0.385064 0.214 Uiso 1 1 calc R U . . .
H00J H 0.342512 0.160572 0.478298 0.214 Uiso 1 1 calc R U . . .
C00W C 0.330(3) 0.208(4) 0.306(3) 0.29(5) Uani 1 1 d D . . . .
H00W H 0.348106 0.283052 0.329295 0.350 Uiso 1 1 calc R U . . .
C00X C 0.466(3) 0.158(2) 0.311(3) 0.107(11) Uani 1 1 d D . . . .
H00K H 0.456263 0.084062 0.286121 0.129 Uiso 1 1 calc R U . . .
H00M H 0.521294 0.161183 0.391847 0.129 Uiso 1 1 calc R U . . .
C00Y C 0.829(3) 0.132(3) 0.110(6) 0.18(2) Uani 1 1 d . . . . .
H00N H 0.839798 0.077186 0.169549 0.271 Uiso 1 1 calc R U . . .
H00P H 0.907659 0.175410 0.124101 0.271 Uiso 1 1 calc R U . . .
H00Q H 0.813568 0.100639 0.032319 0.271 Uiso 1 1 calc R U . . .
P1 P 0.8106(10) 0.3957(10) 0.2139(15) 0.075(5) Uani 1 1 d . . . . .
O1 O 0.9521(15) 0.3926(15) 0.174(2) 0.067(6) Uani 1 1 d . . . . .
N1 N 0.7222(18) 0.3083(18) 0.119(2) 0.072(7) Uani 1 1 d . . . . .
H1A H 0.680082 0.338286 0.054326 0.086 Uiso 1 1 calc R U . . .
O2 O 0.768(2) 0.896(2) 0.339(4) 0.124(13) Uani 1 1 d . . . . .
H2C H 0.781540 0.931594 0.282789 0.187 Uiso 1 1 calc R U . . .
C010 C 0.251(3) 0.2124(18) 0.175(4) 0.28(5) Uani 1 1 d D . . . .
H01A H 0.308089 0.241842 0.127739 0.337 Uiso 1 1 calc R U . . .
H01B H 0.177082 0.261234 0.169783 0.337 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N3 C00S 1.29(2) . ?
N3 C00C 1.3900 . ?
N3 N5 1.3900 . ?
C00C C8 1.33(3) . ?
C00C C5 1.3900 . ?
C5 N2 1.26(3) . ?
C5 N00D 1.3900 . ?
N00D C6 1.3900 . ?
C6 N5 1.3900 . ?
C00F C1 1.3900 . ?
C00F C00I 1.3900 . ?
C00F O1 1.46(3) . ?
C00F P1 2.66(2) . ?
C1 C2 1.3900 . ?
C2 C00L 1.3900 . ?
C00L C00V 1.3900 . ?
C00V C00I 1.3900 . ?
O002 C11 1.35(4) . ?
O002 P1 1.55(4) . ?
O3 C3 1.16(5) . ?
C3 O4 1.43(5) . ?
C3 C009 1.57(7) . ?
O4 C00X 1.53(6) . ?
O004 P1 1.44(3) . ?
N4 C4 1.13(3) . ?
C4 C00N 1.65(4) . ?
O5 C00O 1.39(3) . ?
O5 C00N 1.49(4) . ?
C8 C9 1.41(3) . ?
C9 C00S 1.45(4) . ?
C10 C00U 1.53(3) . ?
C11 C00O 1.32(5) . ?
C11 P1 2.66(4) . ?
C009 N1 1.28(4) . ?
C009 C00Y 1.65(5) . ?
C009 P1 2.73(5) . ?
C00A O00T 1.30(3) . ?
C00A C00H 1.55(4) . ?
C00A C00O 1.62(4) . ?
C00H O2 1.36(4) . ?
C00H C00N 1.48(3) . ?
C00N C00S 1.40(3) . ?
C00R C010 1.54(3) . ?
C00U C00W 1.53(3) . ?
C00W C010 1.53(4) . ?
C00W C00X 1.54(3) . ?
P1 O1 1.64(2) . ?
P1 N1 1.66(3) . ?

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
C00S N3 C00C 119.8(16) . . ?
C00S N3 N5 120.2(16) . . ?
C00C N3 N5 120.0 . . ?
C8 C00C N3 101.9(18) . . ?
C8 C00C C5 138.0(16) . . ?
N3 C00C C5 120.0 . . ?
N2 C5 N00D 118.9(17) . . ?
N2 C5 C00C 121.0(16) . . ?
N00D C5 C00C 120.0 . . ?
C5 N00D C6 120.0 . . ?
N5 C6 N00D 120.0 . . ?
C6 N5 N3 120.0 . . ?
C1 C00F C00I 120.0 . . ?
C1 C00F O1 129.4(16) . . ?
C00I C00F O1 110.3(17) . . ?
C1 C00F P1 99.8(12) . . ?
C00I C00F P1 139.3(12) . . ?
O1 C00F P1 32.8(9) . . ?
C2 C1 C00F 120.0 . . ?
C1 C2 C00L 120.0 . . ?
C2 C00L C00V 120.0 . . ?
C00I C00V C00L 120.0 . . ?
C00V C00I C00F 120.0 . . ?
C11 O002 P1 132(3) . . ?
O3 C3 O4 125(5) . . ?
O3 C3 C009 126(3) . . ?
O4 C3 C009 106(4) . . ?
C3 O4 C00X 104(5) . . ?
N4 C4 C00N 176(2) . . ?
C00O O5 C00N 115.5(17) . . ?
C00C C8 C9 110(3) . . ?
C8 C9 C00S 108(3) . . ?
C00O C11 O002 119(4) . . ?
C00O C11 P1 144(3) . . ?
O002 C11 P1 25.5(17) . . ?
N1 C009 C3 111(3) . . ?
N1 C009 C00Y 115(2) . . ?
C3 C009 C00Y 107(3) . . ?
N1 C009 P1 24.7(16) . . ?
C3 C009 P1 95(2) . . ?
C00Y C009 P1 105(2) . . ?
O00T C00A C00H 118(3) . . ?
O00T C00A C00O 112(3) . . ?
C00H C00A C00O 105.1(19) . . ?
O2 C00H C00N 120(2) . . ?
O2 C00H C00A 112(2) . . ?
C00N C00H C00A 99(2) . . ?
C00S C00N C00H 116(2) . . ?
C00S C00N O5 111.7(18) . . ?
C00H C00N O5 104.7(19) . . ?
C00S C00N C4 109.4(19) . . ?
C00H C00N C4 110.7(16) . . ?
O5 C00N C4 104(2) . . ?
C11 C00O O5 116(3) . . ?
C11 C00O C00A 117(3) . . ?
O5 C00O C00A 99(2) . . ?
N3 C00S C00N 132(2) . . ?
N3 C00S C9 100.3(19) . . ?
C00N C00S C9 128(2) . . ?
C10 C00U C00W 117(3) . . ?
C00U C00W C010 123(4) . . ?
C00U C00W C00X 108(3) . . ?
C010 C00W C00X 109(3) . . ?
C00W C00X O4 106(3) . . ?
O004 P1 O002 118.1(17) . . ?
O004 P1 O1 116.5(14) . . ?
O002 P1 O1 100.9(13) . . ?
O004 P1 N1 111.6(16) . . ?
O002 P1 N1 106.7(19) . . ?
O1 P1 N1 101.1(14) . . ?
O004 P1 C11 102(2) . . ?
O002 P1 C11 22.1(14) . . ?
O1 P1 C11 122.9(14) . . ?
N1 P1 C11 101.8(16) . . ?
O004 P1 C00F 101.8(13) . . ?
O002 P1 C00F 88.0(13) . . ?
O1 P1 C00F 28.9(10) . . ?
N1 P1 C00F 129.8(12) . . ?
C11 P1 C00F 106.8(13) . . ?
O004 P1 C009 95.8(15) . . ?
O002 P1 C009 124.7(18) . . ?
O1 P1 C009 100.5(13) . . ?
N1 P1 C009 18.8(10) . . ?
C11 P1 C009 116.3(15) . . ?
C00F P1 C009 128.4(11) . . ?
C00F O1 P1 118.3(17) . . ?
C009 N1 P1 137(2) . . ?
C00W C010 C00R 116(3) . . ?

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
C00S N3 C00C C8 3(2) . . . . ?
N5 N3 C00C C8 -176.4(16) . . . . ?
C00S N3 C00C C5 179.9(18) . . . . ?
N5 N3 C00C C5 0.0 . . . . ?
C8 C00C C5 N2 -2(3) . . . . ?
N3 C00C C5 N2 -177.2(16) . . . . ?
C8 C00C C5 N00D 175(2) . . . . ?
N3 C00C C5 N00D 0.0 . . . . ?
N2 C5 N00D C6 177.2(15) . . . . ?
C00C C5 N00D C6 0.0 . . . . ?
C5 N00D C6 N5 0.0 . . . . ?
N00D C6 N5 N3 0.0 . . . . ?
C00S N3 N5 C6 -179.9(18) . . . . ?
C00C N3 N5 C6 0.0 . . . . ?
C00I C00F C1 C2 0.0 . . . . ?
O1 C00F C1 C2 173(2) . . . . ?
P1 C00F C1 C2 -171.3(12) . . . . ?
C00F C1 C2 C00L 0.0 . . . . ?
C1 C2 C00L C00V 0.0 . . . . ?
C2 C00L C00V C00I 0.0 . . . . ?
C00L C00V C00I C00F 0.0 . . . . ?
C1 C00F C00I C00V 0.0 . . . . ?
O1 C00F C00I C00V -174.1(17) . . . . ?
P1 C00F C00I C00V 166.7(18) . . . . ?
O3 C3 O4 C00X 0(6) . . . . ?
C009 C3 O4 C00X 161(3) . . . . ?
N3 C00C C8 C9 -1(2) . . . . ?
C5 C00C C8 C9 -176.4(15) . . . . ?
C00C C8 C9 C00S -1(3) . . . . ?
P1 O002 C11 C00O 175(3) . . . . ?
O3 C3 C009 N1 -135(4) . . . . ?
O4 C3 C009 N1 64(4) . . . . ?
O3 C3 C009 C00Y -8(6) . . . . ?
O4 C3 C009 C00Y -170(4) . . . . ?
O3 C3 C009 P1 -115(4) . . . . ?
O4 C3 C009 P1 83(3) . . . . ?
O00T C00A C00H O2 -42(3) . . . . ?
C00O C00A C00H O2 -168(2) . . . . ?
O00T C00A C00H C00N 86(2) . . . . ?
C00O C00A C00H C00N -40(2) . . . . ?
O2 C00H C00N C00S -78(3) . . . . ?
C00A C00H C00N C00S 159(2) . . . . ?
O2 C00H C00N O5 159(3) . . . . ?
C00A C00H C00N O5 36(2) . . . . ?
O2 C00H C00N C4 47(3) . . . . ?
C00A C00H C00N C4 -76(2) . . . . ?
C00O O5 C00N C00S -146(3) . . . . ?
C00O O5 C00N C00H -21(3) . . . . ?
C00O O5 C00N C4 96(2) . . . . ?
O002 C11 C00O O5 -178(4) . . . . ?
P1 C11 C00O O5 -174(5) . . . . ?
O002 C11 C00O C00A -62(6) . . . . ?
P1 C11 C00O C00A -58(8) . . . . ?
C00N O5 C00O C11 121(4) . . . . ?
C00N O5 C00O C00A -5(3) . . . . ?
O00T C00A C00O C11 133(4) . . . . ?
C00H C00A C00O C11 -97(4) . . . . ?
O00T C00A C00O O5 -102(3) . . . . ?
C00H C00A C00O O5 28(2) . . . . ?
C00C N3 C00S C00N 175(2) . . . . ?
N5 N3 C00S C00N -5(3) . . . . ?
C00C N3 C00S C9 -4(2) . . . . ?
N5 N3 C00S C9 175.9(13) . . . . ?
C00H C00N C00S N3 -172(2) . . . . ?
O5 C00N C00S N3 -53(4) . . . . ?
C4 C00N C00S N3 62(3) . . . . ?
C00H C00N C00S C9 6(4) . . . . ?
O5 C00N C00S C9 126(3) . . . . ?
C4 C00N C00S C9 -119(3) . . . . ?
C8 C9 C00S N3 3(3) . . . . ?
C8 C9 C00S C00N -176(3) . . . . ?
C10 C00U C00W C010 -62(6) . . . . ?
C10 C00U C00W C00X 170(4) . . . . ?
C00U C00W C00X O4 -170(3) . . . . ?
C010 C00W C00X O4 54(4) . . . . ?
C3 O4 C00X C00W -179(3) . . . . ?
C11 O002 P1 O004 -46(5) . . . . ?
C11 O002 P1 O1 -175(4) . . . . ?
C11 O002 P1 N1 80(5) . . . . ?
C11 O002 P1 C00F -149(4) . . . . ?
C11 O002 P1 C009 74(5) . . . . ?
C1 C00F O1 P1 30(3) . . . . ?
C00I C00F O1 P1 -156.7(15) . . . . ?
O004 P1 O1 C00F -64(2) . . . . ?
O002 P1 O1 C00F 65(2) . . . . ?
N1 P1 O1 C00F 174.5(16) . . . . ?
C11 P1 O1 C00F 63(3) . . . . ?
C009 P1 O1 C00F -166.4(16) . . . . ?
C3 C009 N1 P1 52(4) . . . . ?
C00Y C009 N1 P1 -70(5) . . . . ?
O004 P1 N1 C009 -34(3) . . . . ?
O002 P1 N1 C009 -165(3) . . . . ?
O1 P1 N1 C009 90(3) . . . . ?
C11 P1 N1 C009 -143(3) . . . . ?
C00F P1 N1 C009 94(3) . . . . ?
C00U C00W C010 C00R -54(4) . . . . ?
C00X C00W C010 C00R 74(4) . . . . ?

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
_geom_hbond_publ_flag
N2 H2A O2 0.86 2.17 3.02(4) 175.7 1_455 yes
N2 H2B O004 0.86 2.03 2.88(6) 171.3 2_656 yes
O00T H00R N00D 0.82 1.97 2.77(4) 164.7 1_655 yes
O2 H2C O3 0.82 2.29 2.67(6) 108.1 1_565 yes

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.047

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Remdesivir_formIV_raw
_database_code_depnum_ccdc_archive 'CCDC 2061568'
loop_
_audit_author_name
_audit_author_address
'Xiang Liu'
;Xtalpi Inc
China
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_Remdesivir_formIV_raw 
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: confidential
;
_vrf_DIFF003_Remdesivir_formIV_raw 
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: electron diffraction measurement
;
_vrf_RINTA01_Remdesivir_formIV_raw 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_SHFSU01_Remdesivir_formIV_raw 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_THETM01_Remdesivir_formIV_raw 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: natural for electron diffraction
;
_vrf_PLAT020_Remdesivir_formIV_raw 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.402 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT080_Remdesivir_formIV_raw 
;
PROBLEM: Maximum Shift/Error ............................       0.92 Why ?
RESPONSE: natural for electron diffraction
;
_vrf_PLAT183_Remdesivir_formIV_raw 
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT184_Remdesivir_formIV_raw 
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT185_Remdesivir_formIV_raw 
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT211_Remdesivir_formIV_raw 
;
PROBLEM: ADP of Atom N5        is N.P.D. or (nearly) 2D .     Please Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT213_Remdesivir_formIV_raw 
;
PROBLEM: Atom O4              has ADP max/min Ratio .....        7.0 prolat
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT234_Remdesivir_formIV_raw 
;
PROBLEM: Large Hirshfeld Difference C1       --C00F     .       0.44 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT241_Remdesivir_formIV_raw 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C11 Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT242_Remdesivir_formIV_raw 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C00X Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT316_Remdesivir_formIV_raw 
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..       C009 Check
RESPONSE: that is a C-N single bond
;
_vrf_PLAT660_Remdesivir_formIV_raw 
;
PROBLEM: No Valid _diffrn_radiation_type Value Reported .     Please Do !
RESPONSE: electron diffraction
;
_vrf_PLAT699_Remdesivir_formIV_raw 
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: confidential
;
_vrf_PLAT035_Remdesivir_formIV_raw 
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: cannot be determined by electron diffraction
;
_vrf_PLAT082_Remdesivir_formIV_raw 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT084_Remdesivir_formIV_raw 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT089_Remdesivir_formIV_raw 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.79 Note
RESPONSE: natural for electron diffraction
;
_vrf_PLAT149_Remdesivir_formIV_raw 
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.70 Degree
RESPONSE: natural for electron diffraction
;
_vrf_PLAT213_Remdesivir_formIV_raw_2 
;
PROBLEM: Atom C1              has ADP max/min Ratio .....        4.2 prolat
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT230_Remdesivir_formIV_raw 
;
PROBLEM: Hirshfeld Test Diff for    N3       --N5       .        7.5 s.u.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT234_Remdesivir_formIV_raw_2 
;
PROBLEM: Large Hirshfeld Difference P1       --O002     .       0.26 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT241_Remdesivir_formIV_raw_2 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O4 Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT242_Remdesivir_formIV_raw_2 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       O002 Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT340_Remdesivir_formIV_raw 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04609 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT360_Remdesivir_formIV_raw 
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C00O     - C11      .       1.32 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT414_Remdesivir_formIV_raw 
;
PROBLEM: Short Intra D-H..H-X       H00A     ..H00R             1.84 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
# Added during the CSD deposition process: Sunday 07 February 2021 06:08 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        remdesivir
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H35 N6 O8 P'
_chemical_formula_weight         602.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.03(7)
_cell_length_b                   12.2(2)
_cell_length_c                   11.44(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.4(7)
_cell_angle_gamma                90
_cell_volume                     1356(33)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             235
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.02508
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19547
_diffrn_reflns_av_unetI/netI     0.2907
_diffrn_reflns_av_R_equivalents  0.4016
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         0.074
_diffrn_reflns_theta_max         0.752
_diffrn_reflns_theta_full        0.752
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             3133
_reflns_number_gt                1639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.949

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2209P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3133
_refine_ls_number_parameters     360
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.1592
_refine_ls_wR_factor_ref         0.4041
_refine_ls_wR_factor_gt          0.3599
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.916
_refine_ls_shift/su_mean         0.018

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
N3 N 0.3408(8) 0.8374(12) 0.2722(13) 0.067(6) Uani 1 1 d G . . . .
C00C C 0.2709(11) 0.8495(12) 0.3623(10) 0.078(8) Uani 1 1 d G . . . .
C5 C 0.1280(11) 0.8533(11) 0.3324(11) 0.053(6) Uani 1 1 d G . . . .
N00D N 0.0548(8) 0.8449(13) 0.2124(12) 0.071(6) Uani 1 1 d G . . . .
C6 C 0.1246(10) 0.8328(15) 0.1223(10) 0.085(8) Uani 1 1 d G . . . .
H6 H 0.075657 0.827289 0.042080 0.102 Uiso 1 1 calc R U . . .
N5 N 0.2676(11) 0.8291(14) 0.1522(12) 0.090(9) Uani 1 1 d G . . . .
C00F C 1.0529(16) 0.4646(16) 0.229(2) 0.112(14) Uani 1 1 d G . . . .
C1 C 1.0794(19) 0.5100(19) 0.344(2) 0.148(18) Uani 1 1 d G . . . .
H1 H 1.019136 0.497326 0.392947 0.178 Uiso 1 1 calc R U . . .
C2 C 1.196(2) 0.5742(18) 0.387(2) 0.122(14) Uani 1 1 d G . . . .
H2 H 1.213532 0.604534 0.463505 0.147 Uiso 1 1 calc R U . . .
C00L C 1.2859(16) 0.5931(17) 0.314(2) 0.147(19) Uani 1 1 d G . . . .
H00L H 1.363785 0.636058 0.342227 0.176 Uiso 1 1 calc R U . . .
C00V C 1.2594(18) 0.548(2) 0.199(2) 0.23(3) Uani 1 1 d G . . . .
H00V H 1.319644 0.560374 0.150391 0.272 Uiso 1 1 calc R U . . .
C00I C 1.143(2) 0.4835(19) 0.1567(18) 0.129(13) Uani 1 1 d G . . . .
H00I H 1.125248 0.453165 0.079831 0.155 Uiso 1 1 calc R U . . .
O002 O 0.758(2) 0.509(2) 0.166(3) 0.100(9) Uani 1 1 d . . . . .
N2 N 0.0647(17) 0.8667(15) 0.411(3) 0.098(11) Uani 1 1 d . . . . .
H2A H 0.108936 0.873931 0.484891 0.117 Uiso 1 1 calc R U . . .
H2B H -0.023770 0.868921 0.391020 0.117 Uiso 1 1 calc R U . . .
O3 O 0.692(4) 0.098(2) 0.293(3) 0.111(11) Uani 1 1 d . . . . .
C3 C 0.651(4) 0.1727(18) 0.233(7) 0.21(3) Uani 1 1 d . . . . .
O4 O 0.530(2) 0.225(5) 0.226(3) 0.22(3) Uani 1 1 d . . . . .
O004 O 0.8142(18) 0.368(2) 0.337(2) 0.072(6) Uani 1 1 d . . . . .
N4 N 0.522(2) 0.9758(17) 0.055(3) 0.071(7) Uani 1 1 d . . . . .
C4 C 0.5423(16) 0.915(2) 0.128(2) 0.060(7) Uani 1 1 d . . . . .
O5 O 0.5271(17) 0.7209(18) 0.156(3) 0.085(9) Uani 1 1 d . . . . .
C8 C 0.369(2) 0.861(2) 0.462(3) 0.099(10) Uani 1 1 d . . . . .
H8 H 0.358669 0.871246 0.539529 0.118 Uiso 1 1 calc R U . . .
C9 C 0.4892(18) 0.8548(18) 0.425(4) 0.089(11) Uani 1 1 d . . . . .
H9 H 0.576245 0.862471 0.476707 0.106 Uiso 1 1 calc R U . . .
C10 C 0.146(3) 0.205(5) 0.431(6) 0.28(4) Uani 1 1 d D . . . .
H10A H 0.156255 0.281995 0.445243 0.420 Uiso 1 1 calc R U . . .
H10B H 0.129827 0.169361 0.501512 0.420 Uiso 1 1 calc R U . . .
H10C H 0.069658 0.191080 0.363391 0.420 Uiso 1 1 calc R U . . .
C11 C 0.650(3) 0.561(2) 0.181(7) 0.31(5) Uani 1 1 d . . . . .
H11A H 0.653704 0.563839 0.266310 0.375 Uiso 1 1 calc R U . . .
H11B H 0.568470 0.520050 0.141451 0.375 Uiso 1 1 calc R U . . .
C009 C 0.699(3) 0.208(3) 0.115(3) 0.103(11) Uani 1 1 d . . . . .
H009 H 0.624591 0.191743 0.043584 0.124 Uiso 1 1 calc R U . . .
C00A C 0.753(2) 0.7492(16) 0.199(3) 0.068(8) Uani 1 1 d . . . . .
H00A H 0.832307 0.706626 0.242836 0.081 Uiso 1 1 calc R U . . .
C00H C 0.697(2) 0.810(2) 0.296(2) 0.077(8) Uani 1 1 d . . . . .
H00H H 0.698113 0.758108 0.362057 0.092 Uiso 1 1 calc R U . . .
C00N C 0.5543(13) 0.8205(19) 0.226(2) 0.060(7) Uani 1 1 d . . . . .
C00O C 0.6378(16) 0.662(2) 0.138(3) 0.065(7) Uani 1 1 d . . . . .
H00O H 0.631725 0.659702 0.051086 0.078 Uiso 1 1 calc R U . . .
C00R C 0.195(4) 0.106(2) 0.124(4) 0.148(18) Uani 1 1 d D . . . .
H00D H 0.145609 0.071688 0.175629 0.222 Uiso 1 1 calc R U . . .
H00E H 0.269855 0.059544 0.116213 0.222 Uiso 1 1 calc R U . . .
H00F H 0.134389 0.117740 0.045610 0.222 Uiso 1 1 calc R U . . .
C00S C 0.4650(17) 0.835(2) 0.298(2) 0.067(7) Uani 1 1 d . . . . .
O00T O 0.7936(18) 0.805(2) 0.121(2) 0.091(8) Uani 1 1 d . . . . .
H00R H 0.877961 0.804892 0.136674 0.136 Uiso 1 1 calc R U . . .
C00U C 0.276(4) 0.159(2) 0.405(5) 0.18(3) Uani 1 1 d D . . . .
H00G H 0.259257 0.083020 0.380556 0.221 Uiso 1 1 calc R U . . .
H00J H 0.347576 0.158691 0.480359 0.221 Uiso 1 1 calc R U . . .
C00W C 0.334(3) 0.217(3) 0.310(3) 0.29(5) Uani 1 1 d D . . . .
H00W H 0.354826 0.293359 0.335377 0.344 Uiso 1 1 calc R U . . .
C00X C 0.467(3) 0.158(2) 0.312(3) 0.103(11) Uani 1 1 d D . . . .
H00K H 0.449500 0.082892 0.284047 0.124 Uiso 1 1 calc R U . . .
H00M H 0.527324 0.156927 0.392993 0.124 Uiso 1 1 calc R U . . .
C00Y C 0.830(4) 0.130(4) 0.113(5) 0.152(17) Uani 1 1 d . . . . .
H00N H 0.837028 0.072668 0.171391 0.228 Uiso 1 1 calc R U . . .
H00P H 0.912564 0.173236 0.131616 0.228 Uiso 1 1 calc R U . . .
H00Q H 0.817681 0.098489 0.033949 0.228 Uiso 1 1 calc R U . . .
P1 P 0.8110(10) 0.3964(10) 0.2137(14) 0.067(4) Uani 1 1 d . . . . .
O1 O 0.9527(15) 0.3921(16) 0.174(2) 0.061(5) Uani 1 1 d . . . . .
N1 N 0.7230(19) 0.3105(16) 0.119(2) 0.068(7) Uani 1 1 d . . . . .
H1A H 0.680162 0.342512 0.053885 0.081 Uiso 1 1 calc R U . . .
O2 O 0.771(2) 0.8964(18) 0.342(4) 0.124(14) Uani 1 1 d . . . . .
H2C H 0.773724 0.939586 0.287847 0.186 Uiso 1 1 calc R U . . .
C010 C 0.252(3) 0.2159(18) 0.178(4) 0.25(4) Uani 1 1 d D . . . .
H01A H 0.175515 0.266238 0.169192 0.297 Uiso 1 1 calc R U . . .
H01B H 0.311271 0.244616 0.129424 0.297 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N3 C00S 1.21(2) . ?
N3 C00C 1.3900 . ?
N3 N5 1.3900 . ?
N3 C9 2.01(4) . ?
C00C C8 1.31(3) . ?
C00C C5 1.3900 . ?
C5 N2 1.23(3) . ?
C5 N00D 1.3900 . ?
N00D C6 1.3900 . ?
C6 N5 1.3900 . ?
C00F O1 1.37(3) . ?
C00F C1 1.3900 . ?
C00F C00I 1.3900 . ?
C00F P1 2.53(2) . ?
C1 C2 1.3900 . ?
C1 P1 3.07(3) . ?
C2 C00L 1.3900 . ?
C00L C00V 1.3900 . ?
C00V C00I 1.3900 . ?
O002 C11 1.30(4) . ?
O002 P1 1.52(4) . ?
O3 C3 1.15(6) . ?
C3 O4 1.36(5) . ?
C3 C009 1.60(7) . ?
O4 C00X 1.53(6) . ?
O004 P1 1.45(3) . ?
N4 C4 1.11(3) . ?
C4 C00N 1.59(4) . ?
O5 C00O 1.38(3) . ?
O5 C00N 1.44(4) . ?
C8 C9 1.38(4) . ?
C9 C00S 1.44(4) . ?
C10 C00U 1.52(3) . ?
C11 C00O 1.32(5) . ?
C11 P1 2.55(4) . ?
C009 N1 1.28(4) . ?
C009 C00Y 1.62(5) . ?
C009 P1 2.69(5) . ?
C00A O00T 1.28(3) . ?
C00A C00H 1.55(4) . ?
C00A C00O 1.59(4) . ?
C00H O2 1.33(4) . ?
C00H C00N 1.46(3) . ?
C00N C00S 1.37(3) . ?
C00R C010 1.53(3) . ?
C00U C00W 1.53(3) . ?
C00W C00X 1.52(3) . ?
C00W C010 1.53(4) . ?
P1 O1 1.60(2) . ?
P1 N1 1.60(3) . ?

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
C00S N3 C00C 120.2(17) . . ?
C00S N3 N5 119.8(16) . . ?
C00C N3 N5 120.0 . . ?
C00S N3 C9 45.1(14) . . ?
C00C N3 C9 75.2(13) . . ?
N5 N3 C9 164.5(9) . . ?
C8 C00C C5 135.5(18) . . ?
C8 C00C N3 104.4(19) . . ?
C5 C00C N3 120.0 . . ?
N2 C5 C00C 120.8(16) . . ?
N2 C5 N00D 119.1(17) . . ?
C00C C5 N00D 120.0 . . ?
C6 N00D C5 120.0 . . ?
N00D C6 N5 120.0 . . ?
C6 N5 N3 120.0 . . ?
O1 C00F C1 129.8(15) . . ?
O1 C00F C00I 110.0(17) . . ?
C1 C00F C00I 120.0 . . ?
O1 C00F P1 34.3(10) . . ?
C1 C00F P1 98.8(12) . . ?
C00I C00F P1 140.0(11) . . ?
C00F C1 C2 120.0 . . ?
C00F C1 P1 54.6(9) . . ?
C2 C1 P1 169.9(9) . . ?
C00L C2 C1 120.0 . . ?
C2 C00L C00V 120.0 . . ?
C00L C00V C00I 120.0 . . ?
C00V C00I C00F 120.0 . . ?
C11 O002 P1 129(3) . . ?
O3 C3 O4 126(5) . . ?
O3 C3 C009 125(3) . . ?
O4 C3 C009 106(4) . . ?
C3 O4 C00X 103(5) . . ?
N4 C4 C00N 173(2) . . ?
C00O O5 C00N 118.2(17) . . ?
C00C C8 C9 105(3) . . ?
C8 C9 C00S 112(3) . . ?
C8 C9 N3 76(2) . . ?
C00S C9 N3 36.6(13) . . ?
O002 C11 C00O 115(4) . . ?
O002 C11 P1 27.7(17) . . ?
C00O C11 P1 142(3) . . ?
N1 C009 C3 109(3) . . ?
N1 C009 C00Y 115(3) . . ?
C3 C009 C00Y 106(3) . . ?
N1 C009 P1 23.8(15) . . ?
C3 C009 P1 93(2) . . ?
C00Y C009 P1 105(2) . . ?
O00T C00A C00H 119(2) . . ?
O00T C00A C00O 112(3) . . ?
C00H C00A C00O 106.2(19) . . ?
O2 C00H C00N 122(2) . . ?
O2 C00H C00A 113(2) . . ?
C00N C00H C00A 97(2) . . ?
C00S C00N O5 112(2) . . ?
C00S C00N C00H 112(2) . . ?
O5 C00N C00H 104.7(19) . . ?
C00S C00N C4 112(2) . . ?
O5 C00N C4 105(2) . . ?
C00H C00N C4 110.2(17) . . ?
C11 C00O O5 116(3) . . ?
C11 C00O C00A 118(3) . . ?
O5 C00O C00A 96(2) . . ?
N3 C00S C00N 130(2) . . ?
N3 C00S C9 98(2) . . ?
C00N C00S C9 131.2(19) . . ?
C10 C00U C00W 118(3) . . ?
C00X C00W C00U 105(3) . . ?
C00X C00W C010 105(3) . . ?
C00U C00W C010 120(4) . . ?
C00W C00X O4 104(3) . . ?
O004 P1 O002 118.8(16) . . ?
O004 P1 O1 117.7(14) . . ?
O002 P1 O1 100.7(13) . . ?
O004 P1 N1 112.2(16) . . ?
O002 P1 N1 105.3(19) . . ?
O1 P1 N1 99.7(14) . . ?
O004 P1 C00F 102.7(13) . . ?
O002 P1 C00F 88.4(13) . . ?
O1 P1 C00F 28.9(10) . . ?
N1 P1 C00F 128.4(12) . . ?
O004 P1 C11 101(2) . . ?
O002 P1 C11 23.5(15) . . ?
O1 P1 C11 124.0(15) . . ?
N1 P1 C11 101.1(17) . . ?
C00F P1 C11 108.2(13) . . ?
O004 P1 C009 96.5(15) . . ?
O002 P1 C009 123.4(18) . . ?
O1 P1 C009 99.3(13) . . ?
N1 P1 C009 18.8(10) . . ?
C00F P1 C009 127.3(11) . . ?
C11 P1 C009 115.6(15) . . ?
O004 P1 C1 80.0(13) . . ?
O002 P1 C1 87.3(15) . . ?
O1 P1 C1 54.4(11) . . ?
N1 P1 C1 153.4(9) . . ?
C00F P1 C1 26.6(5) . . ?
C11 P1 C1 99.4(14) . . ?
C009 P1 C1 144.8(9) . . ?
C00F O1 P1 116.8(18) . . ?
C009 N1 P1 137(2) . . ?
C00R C010 C00W 118(3) . . ?

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
C00S N3 C00C C8 3(2) . . . . ?
N5 N3 C00C C8 -176.5(17) . . . . ?
C9 N3 C00C C8 0.2(15) . . . . ?
C00S N3 C00C C5 179.4(19) . . . . ?
N5 N3 C00C C5 0.0 . . . . ?
C9 N3 C00C C5 176.6(11) . . . . ?
C8 C00C C5 N2 -3(3) . . . . ?
N3 C00C C5 N2 -178.1(15) . . . . ?
C8 C00C C5 N00D 175(2) . . . . ?
N3 C00C C5 N00D 0.0 . . . . ?
N2 C5 N00D C6 178.2(15) . . . . ?
C00C C5 N00D C6 0.0 . . . . ?
C5 N00D C6 N5 0.0 . . . . ?
N00D C6 N5 N3 0.0 . . . . ?
C00S N3 N5 C6 -179.4(19) . . . . ?
C00C N3 N5 C6 0.0 . . . . ?
C9 N3 N5 C6 -168(4) . . . . ?
O1 C00F C1 C2 174(2) . . . . ?
C00I C00F C1 C2 0.0 . . . . ?
P1 C00F C1 C2 -169.9(12) . . . . ?
O1 C00F C1 P1 -16.4(14) . . . . ?
C00I C00F C1 P1 169.9(12) . . . . ?
C00F C1 C2 C00L 0.0 . . . . ?
P1 C1 C2 C00L -55(5) . . . . ?
C1 C2 C00L C00V 0.0 . . . . ?
C2 C00L C00V C00I 0.0 . . . . ?
C00L C00V C00I C00F 0.0 . . . . ?
O1 C00F C00I C00V -174.8(18) . . . . ?
C1 C00F C00I C00V 0.0 . . . . ?
P1 C00F C00I C00V 164.3(19) . . . . ?
O3 C3 O4 C00X -2(7) . . . . ?
C009 C3 O4 C00X 160(3) . . . . ?
C5 C00C C8 C9 -175.9(14) . . . . ?
N3 C00C C8 C9 0(2) . . . . ?
C00C C8 C9 C00S -2(3) . . . . ?
C00C C8 C9 N3 0.2(15) . . . . ?
P1 O002 C11 C00O 174(3) . . . . ?
O3 C3 C009 N1 -133(5) . . . . ?
O4 C3 C009 N1 64(4) . . . . ?
O3 C3 C009 C00Y -9(6) . . . . ?
O4 C3 C009 C00Y -171(3) . . . . ?
O3 C3 C009 P1 -115(5) . . . . ?
O4 C3 C009 P1 83(3) . . . . ?
O00T C00A C00H O2 -43(3) . . . . ?
C00O C00A C00H O2 -170(2) . . . . ?
O00T C00A C00H C00N 86(2) . . . . ?
C00O C00A C00H C00N -41(2) . . . . ?
C00O O5 C00N C00S -143(3) . . . . ?
C00O O5 C00N C00H -21(3) . . . . ?
C00O O5 C00N C4 95(3) . . . . ?
O2 C00H C00N C00S -79(3) . . . . ?
C00A C00H C00N C00S 158(2) . . . . ?
O2 C00H C00N O5 159(3) . . . . ?
C00A C00H C00N O5 36(2) . . . . ?
O2 C00H C00N C4 47(3) . . . . ?
C00A C00H C00N C4 -76(2) . . . . ?
O002 C11 C00O O5 -178(4) . . . . ?
P1 C11 C00O O5 -173(5) . . . . ?
O002 C11 C00O C00A -65(7) . . . . ?
P1 C11 C00O C00A -60(8) . . . . ?
C00N O5 C00O C11 119(4) . . . . ?
C00N O5 C00O C00A -6(3) . . . . ?
O00T C00A C00O C11 134(4) . . . . ?
C00H C00A C00O C11 -94(4) . . . . ?
O00T C00A C00O O5 -103(3) . . . . ?
C00H C00A C00O O5 29(3) . . . . ?
C00C N3 C00S C00N 178(2) . . . . ?
N5 N3 C00S C00N -3(4) . . . . ?
C9 N3 C00S C00N -179(4) . . . . ?
C00C N3 C00S C9 -4(2) . . . . ?
N5 N3 C00S C9 175.6(13) . . . . ?
O5 C00N C00S N3 -55(4) . . . . ?
C00H C00N C00S N3 -173(3) . . . . ?
C4 C00N C00S N3 62(4) . . . . ?
O5 C00N C00S C9 127(3) . . . . ?
C00H C00N C00S C9 9(4) . . . . ?
C4 C00N C00S C9 -116(3) . . . . ?
C8 C9 C00S N3 3(3) . . . . ?
C8 C9 C00S C00N -178(3) . . . . ?
N3 C9 C00S C00N 179(4) . . . . ?
C10 C00U C00W C00X 176(4) . . . . ?
C10 C00U C00W C010 -66(6) . . . . ?
C00U C00W C00X O4 -174(3) . . . . ?
C010 C00W C00X O4 59(3) . . . . ?
C3 O4 C00X C00W 178(4) . . . . ?
C11 O002 P1 O004 -44(5) . . . . ?
C11 O002 P1 O1 -174(4) . . . . ?
C11 O002 P1 N1 83(5) . . . . ?
C11 O002 P1 C00F -148(5) . . . . ?
C11 O002 P1 C009 77(5) . . . . ?
C11 O002 P1 C1 -121(5) . . . . ?
C1 C00F O1 P1 30(3) . . . . ?
C00I C00F O1 P1 -156.1(14) . . . . ?
O004 P1 O1 C00F -64(2) . . . . ?
O002 P1 O1 C00F 67(2) . . . . ?
N1 P1 O1 C00F 174.3(17) . . . . ?
C11 P1 O1 C00F 64(3) . . . . ?
C009 P1 O1 C00F -166.7(17) . . . . ?
C1 P1 O1 C00F -12.3(11) . . . . ?
C3 C009 N1 P1 52(4) . . . . ?
C00Y C009 N1 P1 -67(5) . . . . ?
O004 P1 N1 C009 -35(3) . . . . ?
O002 P1 N1 C009 -166(3) . . . . ?
O1 P1 N1 C009 90(3) . . . . ?
C00F P1 N1 C009 94(3) . . . . ?
C11 P1 N1 C009 -142(3) . . . . ?
C1 P1 N1 C009 78(4) . . . . ?
C00X C00W C010 C00R 70(4) . . . . ?
C00U C00W C010 C00R -47(4) . . . . ?

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
_geom_hbond_publ_flag
N2 H2B O2 0.86 2.02 2.88(4) 172.2 1_455 yes
N2 H2A O004 0.86 1.99 2.84(6) 168.7 2_656 yes
O00T H00R N00D 0.82 1.84 2.61(4) 157.7 1_655 yes
O2 H2C O3 0.82 2.11 2.60(6) 118.8 1_565 yes

_refine_diff_density_max         0.171
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.050

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_temp_a_init
_database_code_depnum_ccdc_archive 'CCDC 2061566'
loop_
_audit_author_name
_audit_author_address
'Xiang Liu'
;Xtalpi Inc
China
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_temp_a_init         
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: confidential
;
_vrf_DIFF003_temp_a_init         
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: electron diffraction measurement
;
_vrf_SHFSU01_temp_a_init         
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT080_temp_a_init         
;
PROBLEM: Maximum Shift/Error ............................       0.97 Why ?
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT183_temp_a_init         
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT184_temp_a_init         
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT185_temp_a_init         
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: not useful for electron diffraction
;
_vrf_PLAT213_temp_a_init         
;
PROBLEM: Atom C00G            has ADP max/min Ratio .....        6.3 prolat
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT234_temp_a_init         
;
PROBLEM: Large Hirshfeld Difference C00D     --C00Y     .       0.33 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT413_temp_a_init         
;
PROBLEM: Short Inter XH3 .. XHn     H4C      ..H01G     .       1.57 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT660_temp_a_init         
;
PROBLEM: No Valid _diffrn_radiation_type Value Reported .     Please Do !
RESPONSE: electron diffraction
;
_vrf_PLAT699_temp_a_init         
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: confidential
;
_vrf_RINTA01_temp_a_init         
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_THETM01_temp_a_init         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: electron diffraction
;
_vrf_PLAT020_temp_a_init         
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.230 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT029_temp_a_init         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?
RESPONSE: electron diffraction
;
_vrf_PLAT035_temp_a_init         
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: cannot be determined by electron diffraction
;
_vrf_PLAT082_temp_a_init         
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT084_temp_a_init         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT149_temp_a_init         
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.60 Degree
RESPONSE: caused by electron diffraction
;
_vrf_PLAT213_temp_a_init_2       
;
PROBLEM: Atom C012            has ADP max/min Ratio .....        4.6 prolat
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT234_temp_a_init_2       
;
PROBLEM: Large Hirshfeld Difference P001     --O00X     .       0.26 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT242_temp_a_init         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C00Y Check
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT340_temp_a_init         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03609 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
_vrf_PLAT360_temp_a_init         
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C00Z     - C010     .       1.29 Ang.
RESPONSE: caused by the multiple scattering of electron diffraction
;
# Added during the CSD deposition process: Sunday 07 February 2021 05:48 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        remdesivir
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H34 N6 O8 P'
_chemical_formula_weight         601.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.21(4)
_cell_length_b                   12.49(14)
_cell_length_c                   10.85(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.9(6)
_cell_angle_gamma                90
_cell_volume                     1359(21)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             234
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.02508
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11574
_diffrn_reflns_av_unetI/netI     0.2468
_diffrn_reflns_av_R_equivalents  0.2297
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         0.089
_diffrn_reflns_theta_max         0.798
_diffrn_reflns_theta_full        0.798
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             3562
_reflns_number_gt                2006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.876
_reflns_Friedel_fraction_full    0.876

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2667P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2331
_refine_ls_R_factor_gt           0.1609
_refine_ls_wR_factor_ref         0.4225
_refine_ls_wR_factor_gt          0.3680
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.969
_refine_ls_shift/su_mean         0.018

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
N2 N 0.6723(6) 0.8010(12) 0.7250(10) 0.064(5) Uani 1 1 d G . . . .
N3 N 0.7390(8) 0.7847(13) 0.8476(9) 0.069(5) Uani 1 1 d G . . . .
C00K C 0.8775(9) 0.7846(15) 0.8749(9) 0.079(7) Uani 1 1 d G . . . .
H00K H 0.923114 0.773521 0.958688 0.095 Uiso 1 1 calc R U . . .
N00B N 0.9494(6) 0.8008(15) 0.7797(11) 0.067(6) Uani 1 1 d G . . . .
C004 C 0.8828(9) 0.8171(14) 0.6572(10) 0.076(7) Uani 1 1 d G . . . .
C00H C 0.7442(9) 0.8172(14) 0.6298(8) 0.068(6) Uani 1 1 d G . . . .
C3 C -0.0802(9) 0.4431(13) 0.7948(15) 0.084(9) Uani 1 1 d G . . . .
C00V C -0.1023(13) 0.4879(13) 0.6754(14) 0.084(7) Uani 1 1 d G . . . .
H00V H -0.032894 0.488290 0.628050 0.101 Uiso 1 1 calc R U . . .
C00Q C -0.2257(16) 0.5321(16) 0.6253(14) 0.095(8) Uani 1 1 d G . . . .
H00Q H -0.240777 0.562725 0.543703 0.114 Uiso 1 1 calc R U . . .
C00R C -0.3272(12) 0.5315(18) 0.6946(17) 0.118(11) Uani 1 1 d G . . . .
H00R H -0.411615 0.561756 0.660352 0.142 Uiso 1 1 calc R U . . .
C015 C -0.3052(11) 0.4867(16) 0.8140(17) 0.097(9) Uani 1 1 d G . . . .
H015 H -0.374571 0.486351 0.861351 0.116 Uiso 1 1 calc R U . . .
C00W C -0.1817(12) 0.4425(14) 0.8641(14) 0.117(13) Uani 1 1 d G . . . .
H00W H -0.166688 0.411915 0.945701 0.141 Uiso 1 1 calc R U . . .
P001 P 0.1564(8) 0.3920(10) 0.7947(10) 0.056(3) Uani 1 1 d . . . . .
O1 O 0.2621(17) 0.877(2) 0.664(2) 0.090(7) Uani 1 1 d . . . . .
H1C H 0.247870 0.910733 0.727027 0.135 Uiso 1 1 calc R U . . .
N1 N 0.9505(19) 0.826(2) 0.572(2) 0.084(7) Uani 1 1 d . . . . .
H1A H 0.910311 0.832461 0.493345 0.101 Uiso 1 1 calc R U . . .
H1B H 1.038209 0.825783 0.591524 0.101 Uiso 1 1 calc R U . . .
C1 C 0.5302(16) 0.823(2) 0.567(2) 0.079(8) Uani 1 1 d . . . . .
H1 H 0.444933 0.831559 0.515205 0.094 Uiso 1 1 calc R U . . .
O2 O 0.0261(14) 0.3992(19) 0.850(2) 0.085(6) Uani 1 1 d . . . . .
O002 O 0.2144(18) 0.4988(18) 0.8403(18) 0.077(6) Uani 1 1 d . . . . .
C2 C 0.4591(16) 0.781(2) 0.762(2) 0.067(6) Uani 1 1 d . . . . .
O3 O 0.053(3) 0.160(2) 0.867(2) 0.102(8) Uani 1 1 d . . . . .
O4 O 0.164(3) 0.039(5) 0.762(9) 0.28(4) Uani 1 1 d . . . . .
C003 C 0.4760(15) 0.8548(15) 0.8672(19) 0.047(4) Uani 1 1 d . . . . .
N4 N 0.245(2) 0.3011(16) 0.8793(16) 0.067(5) Uani 1 1 d . . . . .
H4 H 0.283411 0.316750 0.956866 0.080 Uiso 1 1 calc R U . . .
C4 C 0.390(2) 0.151(3) 0.905(3) 0.104(10) Uani 1 1 d . . . . .
H4A H 0.391198 0.073424 0.893243 0.156 Uiso 1 1 calc R U . . .
H4B H 0.394529 0.167301 0.994169 0.156 Uiso 1 1 calc R U . . .
H4C H 0.465945 0.183542 0.876246 0.156 Uiso 1 1 calc R U . . .
O5 O 0.4656(13) 0.6829(16) 0.8157(17) 0.062(4) Uani 1 1 d . . . . .
O006 O 0.2020(18) 0.786(2) 0.8656(19) 0.103(9) Uani 1 1 d . . . . .
H00I H 0.121263 0.800283 0.838695 0.154 Uiso 1 1 calc R U . . .
C00C C 0.5527(14) 0.7995(17) 0.6840(17) 0.049(5) Uani 1 1 d . . . . .
C00D C 0.2636(17) 0.196(2) 0.831(3) 0.090(8) Uani 1 1 d . . . . .
H00D H 0.276226 0.203980 0.742491 0.108 Uiso 1 1 calc R U . . .
N00F N 0.4949(16) 0.915(2) 0.9450(19) 0.070(6) Uani 1 1 d . . . . .
C00G C 0.2441(16) 0.718(2) 0.789(3) 0.094(9) Uani 1 1 d . . . . .
H00G H 0.166361 0.678109 0.740601 0.113 Uiso 1 1 calc R U . . .
C00L C 0.3106(17) 0.7883(19) 0.6967(19) 0.064(6) Uani 1 1 d . . . . .
H00L H 0.302634 0.745361 0.617916 0.077 Uiso 1 1 calc R U . . .
C00N C 0.3438(17) 0.6424(19) 0.849(2) 0.070(7) Uani 1 1 d . . . . .
H00N H 0.349989 0.642205 0.942280 0.084 Uiso 1 1 calc R U . . .
C00P C 0.6557(19) 0.833(2) 0.528(2) 0.076(7) Uani 1 1 d . . . . .
H00P H 0.671168 0.848893 0.446260 0.091 Uiso 1 1 calc R U . . .
C00T C -0.290(2) 0.074(4) 0.752(3) 0.139(16) Uani 1 1 d . . . . .
H00A H -0.294193 0.047036 0.836643 0.167 Uiso 1 1 calc R U . . .
H00B H -0.278322 0.011967 0.698143 0.167 Uiso 1 1 calc R U . . .
C00U C 0.3248(18) 0.537(2) 0.799(2) 0.068(6) Uani 1 1 d . . . . .
H00C H 0.309531 0.539069 0.706574 0.081 Uiso 1 1 calc R U . . .
H00E H 0.403749 0.492250 0.830635 0.081 Uiso 1 1 calc R U . . .
O00X O 0.1479(13) 0.368(2) 0.671(2) 0.094(9) Uani 1 1 d . . . . .
C00Y C 0.150(3) 0.127(3) 0.830(3) 0.110(11) Uani 1 1 d . . . . .
C00Z C -0.139(3) 0.185(3) 0.660(3) 0.099(9) Uani 1 1 d . . . . .
H00F H -0.051501 0.220248 0.684168 0.118 Uiso 1 1 calc R U . . .
H00H H -0.204466 0.240093 0.621432 0.118 Uiso 1 1 calc R U . . .
C010 C -0.176(2) 0.147(2) 0.759(3) 0.081(7) Uani 1 1 d . . . . .
H010 H -0.198777 0.210425 0.806436 0.097 Uiso 1 1 calc R U . . .
C011 C -0.130(3) 0.092(2) 0.557(3) 0.102(9) Uani 1 1 d . . . . .
H01A H -0.090235 0.122509 0.488581 0.153 Uiso 1 1 calc R U . . .
H01B H -0.219035 0.065178 0.522599 0.153 Uiso 1 1 calc R U . . .
H01C H -0.073460 0.033848 0.596899 0.153 Uiso 1 1 calc R U . . .
C012 C -0.062(4) 0.088(3) 0.850(3) 0.130(14) Uani 1 1 d . . . . .
H01D H -0.089044 0.074132 0.931768 0.156 Uiso 1 1 calc R U . . .
H01E H -0.040248 0.019293 0.814078 0.156 Uiso 1 1 calc R U . . .
C013 C -0.433(6) 0.137(6) 0.692(5) 0.24(4) Uani 1 1 d . . . . .
H01F H -0.418083 0.187454 0.626381 0.367 Uiso 1 1 calc R U . . .
H01G H -0.464964 0.176882 0.758540 0.367 Uiso 1 1 calc R U . . .
H01H H -0.500791 0.084629 0.655339 0.367 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N2 C00C 1.218(18) . ?
N2 N3 1.3900 . ?
N2 C00H 1.3900 . ?
N3 C00K 1.3900 . ?
C00K N00B 1.3900 . ?
N00B C004 1.3900 . ?
C004 N1 1.26(2) . ?
C004 C00H 1.3900 . ?
C00H C00P 1.30(3) . ?
C3 O2 1.26(2) . ?
C3 C00V 1.3900 . ?
C3 C00W 1.3900 . ?
C3 P001 2.500(15) . ?
C00V C00Q 1.3900 . ?
C00V P001 2.97(2) . ?
C00Q C00R 1.3900 . ?
C00R C015 1.3900 . ?
C015 C00W 1.3900 . ?
P001 O00X 1.36(3) . ?
P001 O002 1.50(3) . ?
P001 O2 1.565(19) . ?
P001 N4 1.63(3) . ?
P001 C00U 2.50(3) . ?
P001 C00D 2.69(4) . ?
O1 C00L 1.24(3) . ?
C1 C00C 1.28(3) . ?
C1 C00P 1.43(3) . ?
O002 C00U 1.37(3) . ?
C2 O5 1.35(3) . ?
C2 C00C 1.41(3) . ?
C2 C003 1.46(3) . ?
C2 C00L 1.55(2) . ?
O3 C00Y 1.21(4) . ?
O3 C012 1.46(4) . ?
O4 C00Y 1.34(6) . ?
C003 N00F 1.12(3) . ?
N4 C00D 1.44(4) . ?
C4 C00D 1.49(3) . ?
O5 C00N 1.45(3) . ?
O006 C00G 1.31(4) . ?
C00D C00Y 1.44(5) . ?
C00G C00N 1.45(3) . ?
C00G C00L 1.58(3) . ?
C00N C00U 1.42(3) . ?
C00T C010 1.46(4) . ?
C00T C013 1.68(8) . ?
C00Z C010 1.30(3) . ?
C00Z C011 1.62(4) . ?
C010 C012 1.56(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
C00C N2 N3 128.6(11) . . ?
C00C N2 C00H 111.3(12) . . ?
N3 N2 C00H 120.0 . . ?
C00K N3 N2 120.0 . . ?
N3 C00K N00B 120.0 . . ?
C004 N00B C00K 120.0 . . ?
N1 C004 C00H 121.5(13) . . ?
N1 C004 N00B 118.4(13) . . ?
C00H C004 N00B 120.0 . . ?
C00P C00H C004 134.1(12) . . ?
C00P C00H N2 105.9(12) . . ?
C004 C00H N2 120.0 . . ?
O2 C3 C00V 126.4(13) . . ?
O2 C3 C00W 113.6(13) . . ?
C00V C3 C00W 120.0 . . ?
O2 C3 P001 31.3(10) . . ?
C00V C3 P001 95.1(8) . . ?
C00W C3 P001 144.9(7) . . ?
C00Q C00V C3 120.0 . . ?
C00Q C00V P001 177.1(5) . . ?
C3 C00V P001 57.1(7) . . ?
C00R C00Q C00V 120.0 . . ?
C00Q C00R C015 120.0 . . ?
C00W C015 C00R 120.0 . . ?
C015 C00W C3 120.0 . . ?
O00X P001 O002 118.1(16) . . ?
O00X P001 O2 119.5(13) . . ?
O002 P001 O2 97.6(12) . . ?
O00X P001 N4 109.0(14) . . ?
O002 P001 N4 106.9(13) . . ?
O2 P001 N4 104.3(13) . . ?
O00X P001 C00U 95.7(13) . . ?
O002 P001 C00U 28.5(9) . . ?
O2 P001 C00U 125.7(12) . . ?
N4 P001 C00U 100.8(11) . . ?
O00X P001 C3 100.1(10) . . ?
O002 P001 C3 95.4(10) . . ?
O2 P001 C3 24.8(9) . . ?
N4 P001 C3 127.9(10) . . ?
C00U P001 C3 118.5(9) . . ?
O00X P001 C00D 83.6(14) . . ?
O002 P001 C00D 129.6(11) . . ?
O2 P001 C00D 110.4(11) . . ?
N4 P001 C00D 27.1(9) . . ?
C00U P001 C00D 113.7(9) . . ?
C3 P001 C00D 126.9(7) . . ?
O00X P001 C00V 76.9(11) . . ?
O002 P001 C00V 92.8(11) . . ?
O2 P001 C00V 52.7(10) . . ?
N4 P001 C00V 152.2(9) . . ?
C00U P001 C00V 105.6(9) . . ?
C3 P001 C00V 27.8(3) . . ?
C00D P001 C00V 137.5(7) . . ?
C00C C1 C00P 108.1(17) . . ?
C3 O2 P001 123.8(18) . . ?
C00U O002 P001 120.1(16) . . ?
O5 C2 C00C 115.2(18) . . ?
O5 C2 C003 104(2) . . ?
C00C C2 C003 112(2) . . ?
O5 C2 C00L 102.5(17) . . ?
C00C C2 C00L 115.9(18) . . ?
C003 C2 C00L 106.2(19) . . ?
C00Y O3 C012 116(3) . . ?
N00F C003 C2 175(2) . . ?
C00D N4 P001 122.0(17) . . ?
C2 O5 C00N 116.7(15) . . ?
N2 C00C C1 109.8(14) . . ?
N2 C00C C2 122.1(17) . . ?
C1 C00C C2 128.0(16) . . ?
C00Y C00D N4 113(2) . . ?
C00Y C00D C4 114(3) . . ?
N4 C00D C4 108(2) . . ?
C00Y C00D P001 103.5(17) . . ?
N4 C00D P001 30.9(11) . . ?
C4 C00D P001 135(2) . . ?
O006 C00G C00N 115(2) . . ?
O006 C00G C00L 106(3) . . ?
C00N C00G C00L 107.3(16) . . ?
O1 C00L C2 119(2) . . ?
O1 C00L C00G 119(2) . . ?
C2 C00L C00G 100.3(15) . . ?
C00U C00N C00G 113(2) . . ?
C00U C00N O5 106.8(16) . . ?
C00G C00N O5 103(2) . . ?
C00H C00P C1 104.6(18) . . ?
C010 C00T C013 111(3) . . ?
O002 C00U C00N 105.3(18) . . ?
O002 C00U P001 31.5(10) . . ?
C00N C00U P001 136.5(14) . . ?
O3 C00Y O4 130(4) . . ?
O3 C00Y C00D 121(3) . . ?
O4 C00Y C00D 109(3) . . ?
C010 C00Z C011 112(3) . . ?
C00Z C010 C00T 122(3) . . ?
C00Z C010 C012 114(3) . . ?
C00T C010 C012 104(2) . . ?
O3 C012 C010 106(3) . . ?

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
C00C N2 N3 C00K 177(2) . . . . ?
C00H N2 N3 C00K 0.0 . . . . ?
N2 N3 C00K N00B 0.0 . . . . ?
N3 C00K N00B C004 0.0 . . . . ?
C00K N00B C004 N1 -176.4(17) . . . . ?
C00K N00B C004 C00H 0.0 . . . . ?
N1 C004 C00H C00P -7(3) . . . . ?
N00B C004 C00H C00P 177(2) . . . . ?
N1 C004 C00H N2 176.3(17) . . . . ?
N00B C004 C00H N2 0.0 . . . . ?
C00C N2 C00H C00P 4.7(18) . . . . ?
N3 N2 C00H C00P -177.9(18) . . . . ?
C00C N2 C00H C004 -177.4(17) . . . . ?
N3 N2 C00H C004 0.0 . . . . ?
O2 C3 C00V C00Q 179(2) . . . . ?
C00W C3 C00V C00Q 0.0 . . . . ?
P001 C3 C00V C00Q -179.6(10) . . . . ?
O2 C3 C00V P001 -1.4(16) . . . . ?
C00W C3 C00V P001 179.6(10) . . . . ?
C3 C00V C00Q C00R 0.0 . . . . ?
C00V C00Q C00R C015 0.0 . . . . ?
C00Q C00R C015 C00W 0.0 . . . . ?
C00R C015 C00W C3 0.0 . . . . ?
O2 C3 C00W C015 -179(2) . . . . ?
C00V C3 C00W C015 0.0 . . . . ?
P001 C3 C00W C015 179.3(18) . . . . ?
C00V C3 O2 P001 3(3) . . . . ?
C00W C3 O2 P001 -178.3(14) . . . . ?
O00X P001 O2 C3 -42(3) . . . . ?
O002 P001 O2 C3 86(2) . . . . ?
N4 P001 O2 C3 -164(2) . . . . ?
C00U P001 O2 C3 81(3) . . . . ?
C00D P001 O2 C3 -136(2) . . . . ?
C00V P001 O2 C3 -1.3(14) . . . . ?
O00X P001 O002 C00U -42(2) . . . . ?
O2 P001 O002 C00U -171.0(19) . . . . ?
N4 P001 O002 C00U 81(2) . . . . ?
C3 P001 O002 C00U -146.1(17) . . . . ?
C00D P001 O002 C00U 64(2) . . . . ?
C00V P001 O002 C00U -118.3(18) . . . . ?
O00X P001 N4 C00D -22(2) . . . . ?
O002 P001 N4 C00D -150.3(18) . . . . ?
O2 P001 N4 C00D 106.9(19) . . . . ?
C00U P001 N4 C00D -121.7(17) . . . . ?
C3 P001 N4 C00D 98.5(18) . . . . ?
C00V P001 N4 C00D 76(2) . . . . ?
C00C C2 O5 C00N -154.2(18) . . . . ?
C003 C2 O5 C00N 83(2) . . . . ?
C00L C2 O5 C00N -27(3) . . . . ?
N3 N2 C00C C1 177.1(17) . . . . ?
C00H N2 C00C C1 -6(2) . . . . ?
N3 N2 C00C C2 1(3) . . . . ?
C00H N2 C00C C2 177.9(18) . . . . ?
C00P C1 C00C N2 4(3) . . . . ?
C00P C1 C00C C2 -179(2) . . . . ?
O5 C2 C00C N2 -64(3) . . . . ?
C003 C2 C00C N2 55(3) . . . . ?
C00L C2 C00C N2 176(2) . . . . ?
O5 C2 C00C C1 120(3) . . . . ?
C003 C2 C00C C1 -121(3) . . . . ?
C00L C2 C00C C1 1(4) . . . . ?
P001 N4 C00D C00Y -78(3) . . . . ?
P001 N4 C00D C4 155.9(19) . . . . ?
O5 C2 C00L O1 163(2) . . . . ?
C00C C2 C00L O1 -71(3) . . . . ?
C003 C2 C00L O1 54(3) . . . . ?
O5 C2 C00L C00G 31(3) . . . . ?
C00C C2 C00L C00G 157(2) . . . . ?
C003 C2 C00L C00G -78(2) . . . . ?
O006 C00G C00L O1 -35(3) . . . . ?
C00N C00G C00L O1 -158(2) . . . . ?
O006 C00G C00L C2 97(2) . . . . ?
C00N C00G C00L C2 -26(3) . . . . ?
O006 C00G C00N C00U 140(2) . . . . ?
C00L C00G C00N C00U -103(2) . . . . ?
O006 C00G C00N O5 -105(2) . . . . ?
C00L C00G C00N O5 12(3) . . . . ?
C2 O5 C00N C00U 130(2) . . . . ?
C2 O5 C00N C00G 10(3) . . . . ?
C004 C00H C00P C1 -179.2(16) . . . . ?
N2 C00H C00P C1 -2(2) . . . . ?
C00C C1 C00P C00H -1(3) . . . . ?
P001 O002 C00U C00N 174.1(17) . . . . ?
C00G C00N C00U O002 -71(3) . . . . ?
O5 C00N C00U O002 175.8(17) . . . . ?
C00G C00N C00U P001 -67(3) . . . . ?
O5 C00N C00U P001 -179.7(17) . . . . ?
C012 O3 C00Y O4 8(8) . . . . ?
C012 O3 C00Y C00D 174(3) . . . . ?
N4 C00D C00Y O3 -1(4) . . . . ?
C4 C00D C00Y O3 122(3) . . . . ?
P001 C00D C00Y O3 -32(3) . . . . ?
N4 C00D C00Y O4 168(5) . . . . ?
C4 C00D C00Y O4 -69(5) . . . . ?
P001 C00D C00Y O4 137(5) . . . . ?
C011 C00Z C010 C00T -48(4) . . . . ?
C011 C00Z C010 C012 78(3) . . . . ?
C013 C00T C010 C00Z -66(5) . . . . ?
C013 C00T C010 C012 164(3) . . . . ?
C00Y O3 C012 C010 -116(3) . . . . ?
C00Z C010 C012 O3 48(3) . . . . ?
C00T C010 C012 O3 -177(3) . . . . ?

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
_geom_hbond_publ_flag
O1 H1C O4 0.84 1.89 2.58(6) 138.2 1_565 yes
N1 H1B O1 0.88 2.36 3.21(3) 162.9 1_655 yes
N1 H1A O00X 0.88 1.83 2.69(4) 168.2 2_656 yes

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.070

