# 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 > 2\s(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/[\s^2^(Fo^2^)+(0.2667P)^2^] where P=(Fo^2^+2Fc^2^)/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 . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N2 0.047(8) 0.073(15) 0.077(12) 0.045(10) 0.024(9) 0.013(8) N3 0.025(6) 0.100(18) 0.111(16) 0.016(12) 0.011(8) -0.004(9) C00K 0.050(9) 0.10(2) 0.085(15) 0.055(13) -0.008(10) -0.004(11) N00B 0.058(8) 0.060(14) 0.084(13) 0.036(10) 0.018(9) 0.022(9) C004 0.033(8) 0.087(19) 0.111(17) 0.026(13) 0.039(11) 0.000(10) C00H 0.029(7) 0.090(19) 0.078(14) 0.008(10) -0.008(8) 0.012(9) C3 0.041(10) 0.070(18) 0.13(2) 0.058(14) 0.018(12) 0.006(10) C00V 0.088(15) 0.09(2) 0.084(18) 0.000(13) 0.022(12) -0.007(14) C00Q 0.112(18) 0.07(2) 0.12(2) 0.002(14) 0.007(17) 0.016(16) C00R 0.10(2) 0.09(3) 0.21(4) -0.04(2) 0.07(2) 0.042(18) C015 0.080(15) 0.11(3) 0.15(3) 0.021(19) 0.074(17) 0.024(15) C00W 0.040(10) 0.18(3) 0.17(3) -0.10(2) 0.047(14) -0.003(14) P001 0.040(4) 0.082(9) 0.063(7) -0.030(6) 0.012(4) 0.002(5) O1 0.046(8) 0.14(2) 0.102(16) 0.030(15) -0.015(10) -0.005(11) N1 0.054(9) 0.12(2) 0.099(16) -0.025(12) 0.012(10) -0.019(11) C1 0.028(8) 0.12(2) 0.097(19) 0.024(14) -0.011(9) 0.008(10) O2 0.035(7) 0.093(17) 0.148(18) 0.009(12) 0.036(9) -0.011(9) O002 0.069(10) 0.073(15) 0.072(12) -0.016(8) -0.007(8) 0.024(9) C2 0.029(8) 0.075(19) 0.092(16) 0.033(13) 0.000(9) 0.014(9) O3 0.130(19) 0.08(2) 0.12(2) 0.001(13) 0.040(15) -0.014(16) O4 0.076(17) 0.20(6) 0.73(15) -0.23(8) 0.11(4) -0.03(2) C003 0.045(9) 0.031(13) 0.069(13) -0.008(10) 0.000(8) -0.010(8) N4 0.090(11) 0.067(14) 0.045(9) -0.024(8) 0.019(8) -0.021(10) C4 0.072(13) 0.08(3) 0.17(3) 0.007(16) -0.012(16) 0.027(14) O5 0.049(7) 0.077(15) 0.083(12) 0.013(9) 0.023(8) 0.003(8) O006 0.048(9) 0.17(3) 0.099(15) 0.049(15) 0.012(9) 0.058(13) C00C 0.043(9) 0.067(15) 0.058(12) 0.010(9) 0.015(8) -0.013(9) C00D 0.034(9) 0.10(2) 0.14(2) -0.002(15) 0.042(11) 0.007(11) N00F 0.051(9) 0.10(2) 0.081(15) -0.020(12) 0.003(9) -0.011(10) C00G 0.014(7) 0.11(2) 0.15(2) 0.025(16) 0.026(11) -0.004(10) C00L 0.067(11) 0.070(17) 0.058(12) 0.030(11) -0.026(9) 0.005(11) C00N 0.052(10) 0.06(2) 0.106(18) -0.020(12) -0.001(11) 0.011(11) C00P 0.058(10) 0.092(19) 0.082(15) 0.018(11) 0.012(10) -0.023(11) C00T 0.047(11) 0.19(4) 0.13(2) 0.05(2) 0.027(14) 0.001(15) C00U 0.062(11) 0.085(19) 0.075(14) -0.004(11) 0.027(10) 0.002(11) O00X 0.037(7) 0.12(2) 0.14(2) -0.067(15) 0.029(9) -0.010(9) C00Y 0.091(18) 0.15(3) 0.10(2) -0.011(17) 0.018(16) 0.056(19) C00Z 0.081(15) 0.09(3) 0.17(3) 0.01(2) 0.041(17) -0.028(15) C010 0.076(13) 0.07(2) 0.12(2) -0.010(14) 0.007(15) -0.014(13) C011 0.081(14) 0.10(3) 0.16(3) 0.029(19) 0.056(17) -0.003(15) C012 0.24(4) 0.08(3) 0.075(18) -0.035(14) -0.01(2) -0.09(3) C013 0.23(5) 0.24(8) 0.25(6) 0.04(5) -0.01(5) -0.14(5) _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 _shelx_res_file ; TITL Remdesivir Form II in P2(1) temp_a_refined.res created by SHELXL-2018/3 at 09:50:40 on 26-Oct-2020 REM Old TITL Remdesivir Form II in P2(1) REM SHELXT solution in P2(1): R1 0.290, Rweak 0.183, Alpha 0.085 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = -1.929 ( 0.542 ) from 757 Parsons' quotients REM Formula found by SHELXT: C30 N5 O6 P CELL 0.02508 10.5110 12.8300 11.1380 90.000 100.239 90.000 ZERR 2.000 0.0400 0.1400 0.1000 0.000 0.550 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C 0.7307 36.9951 1.1951 11.2966 0.4563 2.8139 0.1247 0.3456 = 0.0 0.0 0.0 0.0 0.77 12.01 SFAC H 0.3754 15.4946 0.1408 4.1261 0.0216 0.0246 -0.1012 46.884 = 0.0 0.0 0.0 0.0 0.32 1.008 SFAC N 0.5717 28.8465 1.0425 9.0542 0.4647 2.4213 0.1311 0.3167 = 0.0 0.0 0.0 0.0 0.75 14.007 SFAC O 0.4548 23.7803 0.9173 7.622 0.4719 2.144 0.1384 0.2959 = 0.0 0.0 0.0 0.0 0.73 15.999 SFAC P 1.8882 44.8756 2.4685 13.5383 0.8046 2.6454 0.3204 0.3608 = 0.0 0.0 0.0 0.0 1.8 30.974 UNIT 54 68 12 16 2 EQIV $1 x, y+1, z EQIV $2 x+1, y, z EQIV $3 -x+1, y+1/2, -z+1 HTAB O1 O4_$1 HTAB N1 O1_$2 HTAB N1 O00X_$3 ACTA CONF L.S. 10 BOND LIST 6 FMAP 2 PLAN 20 WGHT 0.266700 FVAR 1.77324 AFIX 66 N2 3 0.676543 0.800308 0.725639 11.00000 0.04721 0.07324 = 0.07726 0.04507 0.02391 0.01266 N3 3 0.739932 0.783053 0.844503 11.00000 0.02487 0.10041 = 0.11052 0.01560 0.01069 -0.00418 C00K 1 0.874243 0.782801 0.871088 11.00000 0.05033 0.09608 = 0.08485 0.05485 -0.00788 -0.00440 AFIX 43 H00K 2 0.916654 0.771256 0.950616 11.00000 -1.20000 AFIX 65 N00B 3 0.945165 0.799804 0.778808 11.00000 0.05777 0.05981 = 0.08409 0.03601 0.01763 0.02155 C004 1 0.881777 0.817059 0.659944 11.00000 0.03350 0.08685 = 0.11138 0.02607 0.03854 -0.00048 C00H 1 0.747467 0.817311 0.633357 11.00000 0.02912 0.08997 = 0.07785 0.00841 -0.00765 0.01204 AFIX 66 C3 1 -0.084275 0.444101 0.793121 11.00000 0.04097 0.06989 = 0.13363 0.05764 0.01846 0.00588 C00V 1 -0.105472 0.487250 0.676798 11.00000 0.08756 0.09016 = 0.08367 0.00037 0.02227 -0.00687 AFIX 43 H00V 2 -0.039661 0.487211 0.630947 11.00000 -1.20000 AFIX 65 C00Q 1 -0.225030 0.530458 0.629006 11.00000 0.11243 0.07353 = 0.11933 0.00206 0.00691 0.01587 AFIX 43 H00Q 2 -0.239211 0.559328 0.551178 11.00000 -1.20000 AFIX 65 C00R 1 -0.323392 0.530517 0.697535 11.00000 0.10470 0.09378 = 0.20930 -0.04331 0.07295 0.04185 AFIX 43 H00R 2 -0.403385 0.559426 0.665558 11.00000 -1.20000 AFIX 65 C015 1 -0.302198 0.487367 0.813858 11.00000 0.07952 0.11452 = 0.14537 0.02130 0.07366 0.02353 AFIX 43 H015 2 -0.368010 0.487407 0.859708 11.00000 -1.20000 AFIX 65 C00W 1 -0.182640 0.444159 0.861652 11.00000 0.04023 0.18252 = 0.16809 -0.09673 0.04740 -0.00256 AFIX 43 H00W 2 -0.168460 0.415290 0.939480 11.00000 -1.20000 AFIX 0 P001 5 0.156663 0.392256 0.794992 11.00000 0.04017 0.08214 = 0.06340 -0.03049 0.01228 0.00184 O1 4 0.261466 0.877094 0.661677 11.00000 0.04572 0.13791 = 0.10172 0.02983 -0.01457 -0.00533 AFIX 147 H1C 2 0.243257 0.908667 0.720359 11.00000 -1.50000 AFIX 0 N1 3 0.953036 0.826999 0.574659 11.00000 0.05439 0.11823 = 0.09899 -0.02543 0.01210 -0.01896 AFIX 93 H1A 2 0.916659 0.833946 0.499589 11.00000 -1.20000 H1B 2 1.035970 0.826546 0.594007 11.00000 -1.20000 AFIX 0 C1 1 0.530007 0.823047 0.566202 11.00000 0.02783 0.11912 = 0.09725 0.02369 -0.01054 0.00771 AFIX 43 H1 2 0.449378 0.831487 0.517030 11.00000 -1.20000 AFIX 0 O2 4 0.027624 0.397220 0.849503 11.00000 0.03478 0.09303 = 0.14818 0.00927 0.03575 -0.01075 O002 4 0.213861 0.498327 0.841289 11.00000 0.06934 0.07264 = 0.07181 -0.01612 -0.00679 0.02353 C2 1 0.457701 0.781107 0.764387 11.00000 0.02894 0.07461 = 0.09156 0.03297 0.00012 0.01413 O3 4 0.051146 0.159122 0.866857 11.00000 0.13024 0.08097 = 0.12001 0.00058 0.04020 -0.01368 O4 4 0.164049 0.040093 0.763323 11.00000 0.07586 0.20207 = 0.72815 -0.22706 0.10510 -0.02683 C003 1 0.476649 0.854411 0.866087 11.00000 0.04543 0.03077 = 0.06942 -0.00762 0.00035 -0.00999 N4 3 0.241937 0.301783 0.877888 11.00000 0.09042 0.06737 = 0.04502 -0.02447 0.01852 -0.02087 AFIX 43 H4 2 0.276592 0.317275 0.951580 11.00000 -1.20000 AFIX 0 C4 1 0.388377 0.153243 0.905154 11.00000 0.07249 0.07839 = 0.17072 0.00746 -0.01240 0.02725 AFIX 137 H4A 2 0.395006 0.079876 0.890498 11.00000 -1.50000 H4B 2 0.390134 0.164999 0.990554 11.00000 -1.50000 H4C 2 0.459692 0.188844 0.880225 11.00000 -1.50000 AFIX 0 O5 4 0.464272 0.683268 0.814304 11.00000 0.04875 0.07658 = 0.08329 0.01310 0.02335 0.00254 O006 4 0.202089 0.785944 0.865378 11.00000 0.04752 0.16783 = 0.09889 0.04905 0.01234 0.05763 AFIX 147 H00I 2 0.128187 0.803955 0.836262 11.00000 -1.50000 AFIX 0 C00C 1 0.551870 0.799933 0.684750 11.00000 0.04280 0.06734 = 0.05755 0.00980 0.01486 -0.01347 C00D 1 0.262995 0.194163 0.833080 11.00000 0.03416 0.10430 = 0.14284 -0.00238 0.04177 0.00749 AFIX 13 H00D 2 0.275924 0.201400 0.748485 11.00000 -1.20000 AFIX 0 N00F 3 0.494897 0.914932 0.944559 11.00000 0.05132 0.09966 = 0.08136 -0.02021 0.00265 -0.01122 C00G 1 0.245272 0.717791 0.788963 11.00000 0.01389 0.10974 = 0.15220 0.02472 0.02569 -0.00384 AFIX 13 H00G 2 0.172194 0.678721 0.743380 11.00000 -1.20000 AFIX 0 C00L 1 0.309543 0.788430 0.696566 11.00000 0.06659 0.07021 = 0.05832 0.03049 -0.02621 0.00545 AFIX 13 H00L 2 0.304426 0.746807 0.622084 11.00000 -1.20000 AFIX 0 C00N 1 0.345940 0.644757 0.846553 11.00000 0.05181 0.06278 = 0.10606 -0.02021 -0.00098 0.01084 AFIX 13 H00N 2 0.351737 0.644977 0.935347 11.00000 -1.20000 AFIX 0 C00P 1 0.653964 0.832714 0.527401 11.00000 0.05823 0.09178 = 0.08174 0.01786 0.01222 -0.02297 AFIX 43 H00P 2 0.668711 0.846247 0.448997 11.00000 -1.20000 AFIX 0 C00T 1 -0.288813 0.079419 0.752735 11.00000 0.04715 0.19346 = 0.12950 0.05331 0.02708 0.00074 AFIX 23 H00A 2 -0.295256 0.058801 0.835229 11.00000 -1.20000 H00B 2 -0.276154 0.016594 0.707858 11.00000 -1.20000 AFIX 0 C00U 1 0.322960 0.538138 0.798098 11.00000 0.06154 0.08517 = 0.07521 -0.00374 0.02657 0.00185 AFIX 23 H00C 2 0.306904 0.539269 0.709611 11.00000 -1.20000 H00E 2 0.397934 0.494681 0.825864 11.00000 -1.20000 AFIX 0 O00X 4 0.148348 0.368017 0.670940 11.00000 0.03725 0.11880 = 0.14152 -0.06673 0.02868 -0.01042 C00Y 1 0.151831 0.127006 0.830544 11.00000 0.09093 0.14543 = 0.10343 -0.01138 0.01809 0.05632 C00Z 1 -0.137859 0.185345 0.658767 11.00000 0.08110 0.09252 = 0.16532 0.00953 0.04050 -0.02833 AFIX 23 H00F 2 -0.053736 0.218003 0.681012 11.00000 -1.20000 H00H 2 -0.199146 0.238144 0.623068 11.00000 -1.20000 AFIX 0 C010 1 -0.174395 0.145954 0.757827 11.00000 0.07611 0.07085 = 0.11901 -0.01042 0.00716 -0.01404 AFIX 13 H010 2 -0.194966 0.207696 0.802528 11.00000 -1.20000 AFIX 0 C011 1 -0.130582 0.092357 0.558721 11.00000 0.08054 0.10302 = 0.16282 0.02864 0.05645 -0.00296 AFIX 137 H01A 2 -0.103609 0.121285 0.487806 11.00000 -1.50000 H01B 2 -0.214336 0.061062 0.535747 11.00000 -1.50000 H01C 2 -0.069550 0.040409 0.594172 11.00000 -1.50000 AFIX 0 C012 1 -0.064425 0.089466 0.851332 11.00000 0.24055 0.08326 = 0.07533 -0.03511 -0.01170 -0.09132 AFIX 23 H01D 2 -0.092270 0.078880 0.928924 11.00000 -1.20000 H01E 2 -0.044246 0.022188 0.819683 11.00000 -1.20000 AFIX 0 C013 1 -0.423108 0.131641 0.690864 11.00000 0.22598 0.24173 = 0.24561 0.04162 -0.01028 -0.14321 AFIX 137 H01F 2 -0.406480 0.197135 0.654940 11.00000 -1.50000 H01G 2 -0.475769 0.142918 0.751804 11.00000 -1.50000 H01H 2 -0.467485 0.086138 0.628801 11.00000 -1.50000 AFIX 0 HKLF 4 REM Remdesivir Form II in P2(1) REM wR2 = 0.4145, GooF = S = 1.020, Restrained GooF = 1.020 for all data REM R1 = 0.1564 for 2006 Fo > 4sig(Fo) and 0.2289 for all 3562 data REM 360 parameters refined using 1 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.230, deepest hole -0.217, 1-sigma level 0.067 Q1 1 -0.1835 -0.0268 0.9253 11.00000 0.05 0.23 Q2 1 -0.2799 -0.0181 0.8540 11.00000 0.05 0.21 Q3 1 0.2883 0.1785 0.6651 11.00000 0.05 0.20 Q4 1 -0.3784 0.2973 0.8224 11.00000 0.05 0.19 Q5 1 0.5522 0.2866 0.8672 11.00000 0.05 0.19 Q6 1 -0.1399 -0.0078 0.7246 11.00000 0.05 0.18 Q7 1 -0.0706 -0.0616 0.6398 11.00000 0.05 0.18 Q8 1 0.3463 0.1710 0.9998 11.00000 0.05 0.18 Q9 1 -0.3116 0.3269 0.9402 11.00000 0.05 0.17 Q10 1 0.3179 0.1431 1.1263 11.00000 0.05 0.17 Q11 1 0.3173 0.4965 0.6749 11.00000 0.05 0.17 Q12 1 -0.4464 0.2922 0.6653 11.00000 0.05 0.17 Q13 1 -0.6183 0.1651 0.5585 11.00000 0.05 0.16 Q14 1 -0.0251 -0.0057 0.5117 11.00000 0.05 0.16 Q15 1 -0.3350 0.6365 0.8010 11.00000 0.05 0.16 Q16 1 -0.2718 0.6806 0.4364 11.00000 0.05 0.16 Q17 1 0.9746 0.9047 0.4464 11.00000 0.05 0.15 Q18 1 0.8870 0.7072 0.9378 11.00000 0.05 0.15 Q19 1 0.2719 0.6163 0.6138 11.00000 0.05 0.15 Q20 1 -0.3181 0.6182 0.5930 11.00000 0.05 0.15 ; _shelx_res_checksum 11457 ####################################################################### # # 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 > 2\s(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/[\s^2^(Fo^2^)+(0.2209P)^2^] where P=(Fo^2^+2Fc^2^)/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 . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N3 0.080(17) 0.091(15) 0.030(12) 0.004(12) -0.018(11) 0.016(11) C00C 0.084(18) 0.076(15) 0.08(2) 0.043(14) 0.027(17) 0.040(12) C5 0.027(9) 0.048(11) 0.090(19) -0.009(11) 0.025(12) 0.024(7) N00D 0.049(10) 0.104(16) 0.067(17) 0.019(14) -0.014(11) 0.000(10) C6 0.090(15) 0.19(3) 0.005(11) 0.023(18) 0.018(12) 0.033(19) N5 0.034(9) 0.14(2) 0.13(2) 0.002(18) 0.060(14) -0.008(11) C00F 0.053(15) 0.10(2) 0.16(4) 0.06(2) 0.005(19) -0.023(13) C1 0.19(4) 0.20(4) 0.15(4) -0.12(3) 0.12(4) -0.10(3) C2 0.086(18) 0.15(3) 0.16(4) -0.04(3) 0.05(2) -0.060(19) C00L 0.25(5) 0.07(2) 0.19(5) 0.05(3) 0.08(4) 0.08(3) C00V 0.12(3) 0.16(4) 0.67(15) -0.09(6) 0.23(6) -0.08(3) C00I 0.11(2) 0.25(4) 0.07(3) -0.03(3) 0.01(2) -0.10(3) O002 0.093(16) 0.12(2) 0.13(3) -0.01(2) 0.04(2) -0.012(15) N2 0.031(9) 0.082(14) 0.21(4) -0.031(17) 0.031(15) 0.018(8) O3 0.17(3) 0.082(19) 0.11(3) -0.033(16) 0.06(2) -0.040(17) C3 0.17(3) 0.010(11) 0.40(8) 0.02(2) 0.10(4) 0.043(15) O4 0.050(12) 0.77(13) 0.041(15) -0.10(4) 0.031(12) -0.07(3) O004 0.078(12) 0.109(15) 0.038(13) -0.002(13) 0.003(10) -0.007(11) N4 0.078(14) 0.083(15) 0.07(2) 0.062(15) -0.005(13) -0.008(10) C4 0.029(10) 0.099(17) 0.042(17) 0.001(16) 0.000(10) 0.005(10) O5 0.043(10) 0.099(15) 0.11(2) -0.036(14) 0.002(12) -0.033(10) C8 0.053(13) 0.13(2) 0.09(2) 0.00(2) -0.030(14) 0.041(13) C9 0.012(8) 0.112(18) 0.16(4) 0.04(2) 0.036(14) 0.018(9) C10 0.08(2) 0.28(6) 0.8(2) 0.06(8) 0.15(6) 0.12(3) C11 0.041(14) 0.042(14) 0.71(13) -0.05(3) 0.00(3) 0.041(11) C009 0.084(18) 0.15(3) 0.10(3) 0.05(2) -0.004(19) -0.070(19) C00A 0.054(12) 0.070(14) 0.10(2) 0.047(16) 0.010(15) -0.017(11) C00H 0.058(13) 0.12(2) 0.048(17) 0.040(16) 0.008(13) 0.001(14) C00N -0.001(8) 0.109(16) 0.071(17) -0.016(15) 0.003(9) 0.001(8) C00O 0.029(10) 0.12(2) 0.055(19) 0.038(16) -0.002(11) 0.029(12) C00R 0.22(4) 0.063(18) 0.26(6) 0.00(2) 0.12(4) -0.07(2) C00S 0.030(12) 0.13(2) 0.048(16) 0.020(16) 0.003(11) 0.019(11) O00T 0.046(9) 0.142(19) 0.075(16) 0.009(17) -0.004(11) -0.008(12) C00U 0.22(4) 0.10(2) 0.28(7) -0.07(3) 0.17(5) -0.01(3) C00W 0.31(9) 0.26(7) 0.19(7) 0.08(5) -0.17(7) 0.12(6) C00X 0.12(2) 0.12(2) 0.06(3) -0.022(19) -0.01(2) -0.01(2) C00Y 0.09(2) 0.17(3) 0.28(7) -0.03(4) 0.05(3) 0.03(2) P1 0.044(6) 0.087(9) 0.094(13) 0.040(9) 0.014(7) 0.008(6) O1 0.050(8) 0.095(12) 0.064(14) 0.024(11) 0.029(10) 0.032(9) N1 0.061(11) 0.093(16) 0.065(17) 0.068(13) 0.023(12) 0.009(11) O2 0.075(12) 0.098(17) 0.22(4) 0.00(2) 0.06(2) -0.041(13) C010 0.25(5) 0.048(16) 0.67(14) 0.00(4) 0.35(8) 0.06(2) _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 _shelx_res_file ; TITL Remdesivir form 4 in P2(1) Remdesivir_formIV_refined.res created by SHELXL-2018/3 at 15:50:14 on 26-Oct-2020 CELL 0.02508 10.3540 12.5320 11.5240 90.000 103.704 90.000 ZERR 2.000 0.0700 0.2100 0.1800 0.000 0.700 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C 0.7307 36.9951 1.1951 11.2966 0.4563 2.8139 0.1247 0.3456 = 0.0 0.0 0.0 0.0 0.77 12.01 SFAC H 0.3754 15.4946 0.1408 4.1261 0.0216 0.0246 -0.1012 46.884 = 0.0 0.0 0.0 0.0 0.32 1.008 SFAC N 0.5717 28.8465 1.0425 9.0542 0.4647 2.4213 0.1311 0.3167 = 0.0 0.0 0.0 0.0 0.75 14.007 SFAC O 0.4548 23.7803 0.9173 7.622 0.4719 2.144 0.1384 0.2959 = 0.0 0.0 0.0 0.0 0.73 15.999 SFAC P 1.8882 44.8756 2.4685 13.5383 0.8046 2.6454 0.3204 0.3608 = 0.0 0.0 0.0 0.0 1.8 30.974 UNIT 54 70 12 16 2 DFIX 1.54 0.02 C00U C00W C00U C10 C00W C010 C010 C00R C00X C00W DFIX 2.60 0.02 C00W C10 C00W C00R L.S. 10 BOND LIST 6 FMAP 2 PLAN 20 EQIV $1 x-1, y, z HTAB N2 O2_$1 EQIV $2 -x+1, y+1/2, -z+1 HTAB N2 O004_$2 EQIV $3 x+1, y, z HTAB O00T N00D_$3 EQIV $4 x, y+1, z HTAB O2 O3_$4 ACTA CONF WGHT 0.220900 FVAR 1.50358 AFIX 66 N3 3 0.335605 0.839324 0.270809 11.00000 0.08046 0.09082 = 0.03000 0.00440 -0.01835 0.01614 C00C 1 0.267531 0.849976 0.360643 11.00000 0.08443 0.07619 = 0.07651 0.04277 0.02720 0.04032 C5 1 0.129415 0.853340 0.331897 11.00000 0.02692 0.04814 = 0.09042 -0.00887 0.02471 0.02439 N00D 3 0.059373 0.846052 0.213317 11.00000 0.04901 0.10352 = 0.06699 0.01850 -0.01396 0.00018 C6 1 0.127446 0.835399 0.123482 11.00000 0.09023 0.18845 = 0.00546 0.02274 0.01846 0.03320 AFIX 43 H6 2 0.080582 0.830523 0.044144 11.00000 -1.20000 AFIX 65 N5 3 0.265561 0.832035 0.152226 11.00000 0.03350 0.13757 = 0.12613 0.00202 0.05971 -0.00817 AFIX 66 C00F 1 1.055796 0.467689 0.230388 11.00000 0.05327 0.10378 = 0.16284 0.06002 0.00519 -0.02252 C1 1 1.081534 0.512360 0.343959 11.00000 0.19155 0.19699 = 0.15121 -0.11784 0.12413 -0.09776 AFIX 43 H1 2 1.022698 0.501342 0.392521 11.00000 -1.20000 AFIX 65 C2 1 1.195211 0.573499 0.384948 11.00000 0.08629 0.14648 = 0.15810 -0.04095 0.04545 -0.05993 AFIX 43 H2 2 1.212431 0.603387 0.460935 11.00000 -1.20000 AFIX 65 C00L 1 1.283149 0.589968 0.312367 11.00000 0.24510 0.07380 = 0.18796 0.04984 0.07746 0.07957 AFIX 43 H00L 2 1.359206 0.630874 0.339792 11.00000 -1.20000 AFIX 65 C00V 1 1.257412 0.545297 0.198796 11.00000 0.11577 0.15700 = 0.67082 -0.08817 0.22827 -0.08418 AFIX 43 H00V 2 1.316249 0.556316 0.150234 11.00000 -1.20000 AFIX 65 C00I 1 1.143736 0.484158 0.157805 11.00000 0.11335 0.25006 = 0.07485 -0.03275 0.01254 -0.10202 AFIX 43 H00I 2 1.126516 0.454271 0.081818 11.00000 -1.20000 AFIX 0 O002 4 0.758855 0.507988 0.168908 11.00000 0.09250 0.12367 = 0.12877 -0.01199 0.04384 -0.01229 N2 3 0.066165 0.867169 0.411246 11.00000 0.03056 0.08208 = 0.21133 -0.03141 0.03118 0.01766 AFIX 93 H2A 2 -0.019105 0.871973 0.391807 11.00000 -1.20000 H2B 2 0.108146 0.871830 0.484994 11.00000 -1.20000 AFIX 0 O3 4 0.691707 0.098004 0.291066 11.00000 0.17449 0.08168 = 0.10578 -0.03298 0.06218 -0.03991 C3 1 0.653633 0.171612 0.232522 11.00000 0.16864 0.00975 = 0.40015 0.02335 0.10257 0.04266 O4 4 0.529141 0.223086 0.226091 11.00000 0.05049 0.77301 = 0.04124 -0.10116 0.03140 -0.07162 O004 4 0.814824 0.368270 0.336253 11.00000 0.07783 0.10875 = 0.03759 -0.00173 0.00319 -0.00728 N4 3 0.523316 0.976728 0.054297 11.00000 0.07848 0.08297 = 0.07444 0.06214 -0.00483 -0.00830 C4 1 0.541093 0.914010 0.126839 11.00000 0.02850 0.09858 = 0.04177 0.00130 0.00029 0.00529 O5 4 0.526911 0.718991 0.157262 11.00000 0.04346 0.09917 = 0.10934 -0.03624 0.00165 -0.03332 C8 1 0.366973 0.860680 0.457568 11.00000 0.05325 0.12694 = 0.08846 0.00364 -0.02988 0.04062 AFIX 43 H8 2 0.356677 0.870754 0.534824 11.00000 -1.20000 AFIX 0 C9 1 0.490045 0.854446 0.425440 11.00000 0.01210 0.11244 = 0.16349 0.04095 0.03589 0.01770 AFIX 43 H9 2 0.573562 0.860821 0.477128 11.00000 -1.20000 AFIX 0 C10 1 0.148923 0.210360 0.429552 11.00000 0.08457 0.28053 = 0.79144 0.05721 0.15071 0.12408 AFIX 137 H10A 2 0.173190 0.253818 0.499967 11.00000 -1.50000 H10B 2 0.088421 0.155671 0.441443 11.00000 -1.50000 H10C 2 0.106884 0.253933 0.362745 11.00000 -1.50000 AFIX 0 C11 1 0.651295 0.564930 0.179958 11.00000 0.04085 0.04208 = 0.71487 -0.04988 -0.00304 0.04090 AFIX 23 H11A 2 0.572747 0.525610 0.139669 11.00000 -1.20000 H11B 2 0.651302 0.566918 0.264104 11.00000 -1.20000 AFIX 0 C009 1 0.700431 0.207731 0.118261 11.00000 0.08400 0.15482 = 0.10187 0.04507 -0.00422 -0.07038 AFIX 13 H009 2 0.628361 0.191984 0.048322 11.00000 -1.20000 AFIX 0 C00A 1 0.751863 0.748771 0.200056 11.00000 0.05440 0.06991 = 0.10104 0.04691 0.00958 -0.01697 AFIX 13 H00A 2 0.828583 0.707263 0.243024 11.00000 -1.20000 AFIX 0 C00H 1 0.695608 0.808034 0.295457 11.00000 0.05793 0.11803 = 0.04834 0.03958 0.00781 0.00060 AFIX 13 H00H 2 0.698254 0.759025 0.362247 11.00000 -1.20000 AFIX 0 C00N 1 0.555878 0.819030 0.228350 11.00000 -0.00086 0.10934 = 0.07106 -0.01593 0.00255 0.00125 C00O 1 0.637796 0.664194 0.139567 11.00000 0.02850 0.12280 = 0.05537 0.03791 -0.00152 0.02882 AFIX 13 H00O 2 0.632663 0.662411 0.053575 11.00000 -1.20000 AFIX 0 C00R 1 0.195776 0.104682 0.120140 11.00000 0.22049 0.06338 = 0.26141 -0.00220 0.12263 -0.06984 AFIX 137 H00D 2 0.145423 0.071358 0.170204 11.00000 -1.50000 H00E 2 0.268198 0.059051 0.113626 11.00000 -1.50000 H00F 2 0.139356 0.116642 0.042214 11.00000 -1.50000 AFIX 0 C00S 1 0.463504 0.836381 0.297870 11.00000 0.02982 0.13025 = 0.04827 0.02031 0.00297 0.01916 O00T 4 0.791563 0.805370 0.120783 11.00000 0.04612 0.14239 = 0.07452 0.00918 -0.00416 -0.00800 AFIX 87 H00R 2 0.872931 0.809283 0.138694 11.00000 -1.50000 AFIX 0 C00U 1 0.273416 0.158920 0.404905 11.00000 0.21996 0.09565 = 0.27852 -0.07043 0.17438 -0.00952 AFIX 23 H00G 2 0.253674 0.084535 0.385064 11.00000 -1.20000 H00J 2 0.342512 0.160572 0.478298 11.00000 -1.20000 AFIX 0 C00W 1 0.329678 0.208411 0.305763 11.00000 0.30766 0.26329 = 0.18915 0.08274 -0.16836 0.11797 AFIX 13 H00W 2 0.348106 0.283052 0.329295 11.00000 -1.20000 AFIX 0 C00X 1 0.466175 0.158119 0.311129 11.00000 0.12284 0.11928 = 0.06480 -0.02244 -0.00775 -0.01089 AFIX 23 H00K 2 0.456263 0.084062 0.286121 11.00000 -1.20000 H00M 2 0.521294 0.161183 0.391847 11.00000 -1.20000 AFIX 0 C00Y 1 0.828795 0.132355 0.110216 11.00000 0.08721 0.17126 = 0.28476 -0.02646 0.04830 0.03418 AFIX 137 H00N 2 0.839798 0.077186 0.169549 11.00000 -1.50000 H00P 2 0.907659 0.175410 0.124101 11.00000 -1.50000 H00Q 2 0.813568 0.100639 0.032319 11.00000 -1.50000 AFIX 0 P1 5 0.810602 0.395749 0.213901 11.00000 0.04379 0.08713 = 0.09394 0.03982 0.01380 0.00811 O1 4 0.952118 0.392649 0.174108 11.00000 0.05008 0.09494 = 0.06378 0.02441 0.02881 0.03166 N1 3 0.722204 0.308255 0.119424 11.00000 0.06053 0.09324 = 0.06528 0.06821 0.02269 0.00877 AFIX 43 H1A 2 0.680082 0.338286 0.054326 11.00000 -1.20000 AFIX 0 O2 4 0.767945 0.896292 0.338620 11.00000 0.07456 0.09817 = 0.21542 0.00249 0.06429 -0.04128 AFIX 87 H2C 2 0.781540 0.931594 0.282789 11.00000 -1.50000 AFIX 0 C010 1 0.251019 0.212422 0.175423 11.00000 0.24818 0.04794 = 0.66910 -0.00069 0.35162 0.05579 AFIX 23 H01A 2 0.308089 0.241842 0.127739 11.00000 -1.20000 H01B 2 0.177082 0.261234 0.169783 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM Remdesivir form 4 in P2(1) REM wR2 = 0.4009, GooF = S = 1.027, Restrained GooF = 1.026 for all data REM R1 = 0.1582 for 1639 Fo > 4sig(Fo) and 0.2348 for all 3133 data REM 360 parameters refined using 8 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.163, deepest hole -0.179, 1-sigma level 0.047 Q1 1 0.7125 0.5834 0.0093 11.00000 0.05 0.16 Q2 1 0.7501 0.2379 0.0175 11.00000 0.05 0.15 Q3 1 0.1694 0.6989 0.1468 11.00000 0.05 0.15 Q4 1 0.4734 -0.0281 0.3157 11.00000 0.05 0.14 Q5 1 0.1277 0.9649 0.2997 11.00000 0.05 0.14 Q6 1 0.2705 0.0354 0.1366 11.00000 0.05 0.13 Q7 1 0.7087 0.7214 0.3812 11.00000 0.05 0.13 Q8 1 0.4948 0.6920 0.1032 11.00000 0.05 0.13 Q9 1 0.5342 0.0199 0.4281 11.00000 0.05 0.12 Q10 1 0.2928 0.2643 0.5133 11.00000 0.05 0.12 Q11 1 0.8411 0.5156 0.3651 11.00000 0.05 0.12 Q12 1 0.7946 0.4411 0.2958 11.00000 0.05 0.12 Q13 1 1.3157 0.7241 0.4866 11.00000 0.05 0.12 Q14 1 0.5056 0.8116 0.0828 11.00000 0.05 0.12 Q15 1 0.7740 0.4100 0.1143 11.00000 0.05 0.12 Q16 1 0.8387 0.2490 0.3666 11.00000 0.05 0.12 Q17 1 0.2820 0.7315 0.1226 11.00000 0.05 0.11 Q18 1 0.1881 0.3671 0.1772 11.00000 0.05 0.11 Q19 1 0.4770 1.0094 0.0951 11.00000 0.05 0.11 Q20 1 0.1003 0.8091 0.3223 11.00000 0.05 0.11 ; _shelx_res_checksum 70357 ####################################################################### # # 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 > 2\s(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/[\s^2^(Fo^2^)+(0.2209P)^2^] where P=(Fo^2^+2Fc^2^)/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 . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N3 0.086(18) 0.075(13) 0.021(11) -0.004(11) -0.022(11) 0.016(11) C00C 0.087(18) 0.068(15) 0.08(2) 0.020(14) 0.018(17) 0.016(12) C5 0.023(9) 0.048(11) 0.10(2) -0.021(11) 0.036(12) 0.015(7) N00D 0.045(9) 0.097(15) 0.055(15) 0.003(13) -0.016(10) -0.008(9) C6 0.096(16) 0.16(2) 0.005(11) -0.010(16) 0.018(12) 0.016(18) N5 0.029(9) 0.110(17) 0.15(3) 0.024(17) 0.067(14) 0.006(10) C00F 0.050(15) 0.12(2) 0.16(4) 0.08(2) 0.013(19) -0.020(14) C1 0.17(3) 0.20(4) 0.11(3) -0.12(3) 0.10(3) -0.09(3) C2 0.078(17) 0.14(3) 0.15(4) -0.06(3) 0.04(2) -0.061(19) C00L 0.23(5) 0.09(2) 0.11(4) 0.03(2) 0.02(4) 0.07(3) C00V 0.063(18) 0.13(3) 0.52(11) -0.02(4) 0.14(4) -0.06(2) C00I 0.14(3) 0.16(3) 0.08(3) -0.02(2) 0.00(2) -0.06(2) O002 0.079(14) 0.13(2) 0.10(3) -0.003(18) 0.032(17) -0.017(15) N2 0.023(8) 0.065(12) 0.20(3) -0.016(16) 0.027(14) 0.011(7) O3 0.16(3) 0.074(18) 0.11(3) -0.027(16) 0.06(2) -0.032(16) C3 0.16(3) 0.002(10) 0.51(10) 0.02(3) 0.14(5) 0.023(14) O4 0.051(11) 0.58(9) 0.041(15) -0.09(4) 0.035(12) -0.07(3) O004 0.065(10) 0.101(14) 0.045(14) -0.005(13) 0.003(10) -0.008(10) N4 0.077(14) 0.067(13) 0.060(19) 0.045(13) 0.002(13) -0.012(10) C4 0.021(9) 0.12(2) 0.034(16) 0.022(17) -0.005(10) 0.008(10) O5 0.035(9) 0.094(15) 0.12(3) -0.031(15) 0.011(13) -0.016(9) C8 0.044(12) 0.11(2) 0.10(2) -0.02(2) -0.047(15) 0.025(12) C9 0.013(8) 0.085(15) 0.18(4) 0.026(19) 0.049(15) 0.016(8) C10 0.06(2) 0.35(8) 0.42(11) 0.08(7) 0.05(4) 0.13(4) C11 0.047(16) 0.031(12) 0.82(15) -0.01(3) 0.04(4) 0.038(11) C009 0.067(15) 0.13(3) 0.09(3) 0.01(2) -0.021(17) -0.057(16) C00A 0.051(12) 0.041(10) 0.10(2) 0.021(14) 0.004(14) -0.017(9) C00H 0.061(14) 0.12(2) 0.051(18) 0.040(17) 0.010(13) 0.013(15) C00N -0.001(7) 0.106(16) 0.072(18) -0.053(15) 0.003(9) -0.007(8) C00O 0.024(10) 0.116(19) 0.048(18) 0.034(15) -0.005(10) 0.016(11) C00R 0.18(3) 0.074(19) 0.21(5) 0.00(2) 0.08(4) -0.06(2) C00S 0.005(9) 0.14(2) 0.046(15) 0.026(17) -0.013(10) 0.010(10) O00T 0.037(9) 0.137(19) 0.086(18) 0.047(17) -0.007(11) -0.007(11) C00U 0.25(5) 0.072(19) 0.31(8) -0.05(3) 0.22(6) -0.01(3) C00W 0.18(5) 0.24(7) 0.32(10) 0.07(6) -0.17(6) 0.11(5) C00X 0.13(3) 0.11(2) 0.06(2) -0.036(18) 0.00(2) -0.03(2) C00Y 0.10(2) 0.18(4) 0.18(5) -0.02(3) 0.03(3) 0.05(2) P1 0.038(5) 0.081(8) 0.079(12) 0.030(8) 0.005(7) 0.006(6) O1 0.037(7) 0.091(12) 0.061(14) 0.019(11) 0.023(9) 0.017(9) N1 0.061(11) 0.069(13) 0.082(19) 0.063(13) 0.033(13) 0.018(10) O2 0.072(12) 0.063(12) 0.25(4) 0.016(18) 0.07(2) -0.029(11) C010 0.20(4) 0.046(15) 0.60(13) 0.00(3) 0.30(7) 0.051(19) _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 _shelx_res_file ; TITL Remdesivir form 4 in P2(1) Remdesivir_formIV_raw.res created by SHELXL-2018/3 at 15:50:01 on 26-Oct-2020 CELL 0.02508 10.0300 12.2000 11.4400 90.000 104.377 90.000 ZERR 2.000 0.0700 0.2100 0.1800 0.000 0.700 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C 0.7307 36.9951 1.1951 11.2966 0.4563 2.8139 0.1247 0.3456 = 0.0 0.0 0.0 0.0 0.77 12.01 SFAC H 0.3754 15.4946 0.1408 4.1261 0.0216 0.0246 -0.1012 46.884 = 0.0 0.0 0.0 0.0 0.32 1.008 SFAC N 0.5717 28.8465 1.0425 9.0542 0.4647 2.4213 0.1311 0.3167 = 0.0 0.0 0.0 0.0 0.75 14.007 SFAC O 0.4548 23.7803 0.9173 7.622 0.4719 2.144 0.1384 0.2959 = 0.0 0.0 0.0 0.0 0.73 15.999 SFAC P 1.8882 44.8756 2.4685 13.5383 0.8046 2.6454 0.3204 0.3608 = 0.0 0.0 0.0 0.0 1.8 30.974 UNIT 54 70 12 16 2 DFIX 1.54 0.02 C00U C00W C00U C10 C00W C010 C010 C00R C00X C00W DFIX 2.60 0.02 C00W C10 C00W C00R L.S. 10 BOND LIST 6 FMAP 2 PLAN 20 EQIV $1 x-1, y, z HTAB N2 O2_$1 EQIV $2 -x+1, y+1/2, -z+1 HTAB N2 O004_$2 EQIV $3 x+1, y, z HTAB O00T N00D_$3 EQIV $4 x, y+1, z HTAB O2 O3_$4 ACTA CONF WGHT 0.220900 FVAR 1.51700 AFIX 66 N3 3 0.340751 0.837375 0.272204 11.00000 0.08550 0.07490 = 0.02064 -0.00374 -0.02224 0.01566 C00C 1 0.270935 0.849470 0.362271 11.00000 0.08719 0.06843 = 0.07599 0.02005 0.01771 0.01572 C5 1 0.127957 0.853256 0.332374 11.00000 0.02295 0.04831 = 0.09985 -0.02060 0.03562 0.01514 N00D 3 0.054794 0.844945 0.212411 11.00000 0.04471 0.09743 = 0.05524 0.00336 -0.01601 -0.00802 C6 1 0.124608 0.832849 0.122343 11.00000 0.09576 0.15625 = 0.00523 -0.01000 0.01786 0.01614 AFIX 43 H6 2 0.075657 0.827289 0.042080 11.00000 -1.20000 AFIX 65 N5 3 0.267586 0.829064 0.152238 11.00000 0.02883 0.11039 = 0.15308 0.02374 0.06730 0.00555 AFIX 66 C00F 1 1.052918 0.464617 0.229395 11.00000 0.04968 0.11652 = 0.16184 0.07774 0.01290 -0.02039 C1 1 1.079366 0.509963 0.344331 11.00000 0.17182 0.19837 = 0.10753 -0.12351 0.09600 -0.08914 AFIX 43 H1 2 1.019136 0.497326 0.392947 11.00000 -1.20000 AFIX 65 C2 1 1.195836 0.574195 0.386605 11.00000 0.07756 0.14379 = 0.15275 -0.05949 0.04234 -0.06110 AFIX 43 H2 2 1.213532 0.604534 0.463505 11.00000 -1.20000 AFIX 65 C00L 1 1.285859 0.593082 0.313943 11.00000 0.22611 0.08936 = 0.11471 0.03356 0.02251 0.06623 AFIX 43 H00L 2 1.363785 0.636058 0.342227 11.00000 -1.20000 AFIX 65 C00V 1 1.259412 0.547737 0.199006 11.00000 0.06296 0.12747 = 0.52370 -0.02473 0.13925 -0.06203 AFIX 43 H00V 2 1.319644 0.560374 0.150391 11.00000 -1.20000 AFIX 65 C00I 1 1.142943 0.483504 0.156731 11.00000 0.13518 0.15512 = 0.08144 -0.02239 -0.00312 -0.06110 AFIX 43 H00I 2 1.125248 0.453165 0.079831 11.00000 -1.20000 AFIX 0 O002 4 0.758129 0.508595 0.166476 11.00000 0.07867 0.13186 = 0.09579 -0.00314 0.03199 -0.01677 N2 3 0.064701 0.866719 0.410603 11.00000 0.02275 0.06499 = 0.20427 -0.01590 0.02708 0.01056 AFIX 93 H2A 2 0.108936 0.873931 0.484891 11.00000 -1.20000 H2B 2 -0.023770 0.868921 0.391020 11.00000 -1.20000 AFIX 0 O3 4 0.691750 0.098032 0.293027 11.00000 0.16384 0.07372 = 0.11136 -0.02654 0.06491 -0.03153 C3 1 0.650846 0.172702 0.232756 11.00000 0.15921 0.00242 = 0.51059 0.02491 0.14303 0.02324 O4 4 0.529617 0.224942 0.226227 11.00000 0.05061 0.58368 = 0.04082 -0.09361 0.03505 -0.07143 O004 4 0.814187 0.368361 0.337165 11.00000 0.06482 0.10097 = 0.04514 -0.00459 0.00328 -0.00780 N4 3 0.522369 0.975778 0.054755 11.00000 0.07651 0.06723 = 0.06034 0.04532 0.00217 -0.01209 C4 1 0.542288 0.914637 0.128490 11.00000 0.02147 0.11967 = 0.03385 0.02206 -0.00467 0.00764 O5 4 0.527060 0.720917 0.156367 11.00000 0.03512 0.09394 = 0.12295 -0.03134 0.01143 -0.01611 C8 1 0.368611 0.861048 0.461574 11.00000 0.04450 0.11334 = 0.10310 -0.01651 -0.04742 0.02464 AFIX 43 H8 2 0.358669 0.871246 0.539529 11.00000 -1.20000 AFIX 0 C9 1 0.489190 0.854775 0.424969 11.00000 0.01345 0.08455 = 0.18121 0.02642 0.04921 0.01633 AFIX 43 H9 2 0.576245 0.862471 0.476707 11.00000 -1.20000 AFIX 0 C10 1 0.146084 0.204508 0.431251 11.00000 0.06233 0.35147 = 0.42150 0.08057 0.05022 0.13076 AFIX 137 H10A 2 0.156255 0.281995 0.445243 11.00000 -1.50000 H10B 2 0.129827 0.169361 0.501512 11.00000 -1.50000 H10C 2 0.069658 0.191080 0.363391 11.00000 -1.50000 AFIX 0 C11 1 0.650072 0.561128 0.180835 11.00000 0.04731 0.03060 = 0.82215 -0.01201 0.03627 0.03777 AFIX 23 H11A 2 0.653704 0.563839 0.266310 11.00000 -1.20000 H11B 2 0.568470 0.520050 0.141451 11.00000 -1.20000 AFIX 0 C009 1 0.699044 0.207571 0.115066 11.00000 0.06677 0.12870 = 0.09224 0.01024 -0.02095 -0.05672 AFIX 13 H009 2 0.624591 0.191743 0.043584 11.00000 -1.20000 AFIX 0 C00A 1 0.752659 0.749207 0.199027 11.00000 0.05095 0.04080 = 0.10341 0.02054 0.00398 -0.01748 AFIX 13 H00A 2 0.832307 0.706626 0.242836 11.00000 -1.20000 AFIX 0 C00H 1 0.696598 0.809699 0.296079 11.00000 0.06068 0.11596 = 0.05143 0.03988 0.01002 0.01311 AFIX 13 H00H 2 0.698113 0.758108 0.362057 11.00000 -1.20000 AFIX 0 C00N 1 0.554286 0.820479 0.226039 11.00000 -0.00056 0.10594 = 0.07174 -0.05305 0.00309 -0.00686 C00O 1 0.637765 0.662323 0.137866 11.00000 0.02438 0.11571 = 0.04780 0.03430 -0.00534 0.01603 AFIX 13 H00O 2 0.631725 0.659702 0.051086 11.00000 -1.20000 AFIX 0 C00R 1 0.195231 0.106032 0.123786 11.00000 0.17833 0.07392 = 0.21080 -0.00297 0.08275 -0.05777 AFIX 137 H00D 2 0.145609 0.071688 0.175629 11.00000 -1.50000 H00E 2 0.269855 0.059544 0.116213 11.00000 -1.50000 H00F 2 0.134389 0.117740 0.045610 11.00000 -1.50000 AFIX 0 C00S 1 0.465047 0.834983 0.297723 11.00000 0.00472 0.14125 = 0.04571 0.02573 -0.01303 0.00984 O00T 4 0.793611 0.805407 0.120651 11.00000 0.03724 0.13740 = 0.08611 0.04682 -0.00722 -0.00661 AFIX 87 H00R 2 0.877961 0.804892 0.136674 11.00000 -1.50000 AFIX 0 C00U 1 0.276499 0.158810 0.405343 11.00000 0.24743 0.07219 = 0.31243 -0.05256 0.21747 -0.00567 AFIX 23 H00G 2 0.259257 0.083020 0.380556 11.00000 -1.20000 H00J 2 0.347576 0.158691 0.480359 11.00000 -1.20000 AFIX 0 C00W 1 0.333745 0.217225 0.310156 11.00000 0.18223 0.24058 = 0.31629 0.07238 -0.16611 0.10956 AFIX 13 H00W 2 0.354826 0.293359 0.335377 11.00000 -1.20000 AFIX 0 C00X 1 0.467020 0.157737 0.312296 11.00000 0.13234 0.11026 = 0.05660 -0.03647 0.00440 -0.02527 AFIX 23 H00K 2 0.449500 0.082892 0.284047 11.00000 -1.20000 H00M 2 0.527324 0.156927 0.392993 11.00000 -1.20000 AFIX 0 C00Y 1 0.829955 0.130073 0.112771 11.00000 0.09828 0.17627 = 0.17628 -0.01730 0.02519 0.05043 AFIX 137 H00N 2 0.837028 0.072668 0.171391 11.00000 -1.50000 H00P 2 0.912564 0.173236 0.131616 11.00000 -1.50000 H00Q 2 0.817681 0.098489 0.033949 11.00000 -1.50000 AFIX 0 P1 5 0.811014 0.396363 0.213722 11.00000 0.03766 0.08051 = 0.07891 0.03023 0.00468 0.00554 O1 4 0.952656 0.392144 0.174084 11.00000 0.03729 0.09103 = 0.06145 0.01882 0.02291 0.01657 N1 3 0.723005 0.310539 0.119467 11.00000 0.06085 0.06861 = 0.08202 0.06340 0.03343 0.01787 AFIX 43 H1A 2 0.680162 0.342512 0.053885 11.00000 -1.20000 AFIX 0 O2 4 0.771008 0.896377 0.342111 11.00000 0.07240 0.06313 = 0.25291 0.01633 0.07116 -0.02857 AFIX 87 H2C 2 0.773724 0.939586 0.287847 11.00000 -1.50000 AFIX 0 C010 1 0.252200 0.215912 0.177683 11.00000 0.19893 0.04583 = 0.60144 0.00096 0.29607 0.05084 AFIX 23 H01A 2 0.175515 0.266238 0.169192 11.00000 -1.20000 H01B 2 0.311271 0.244616 0.129424 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM Remdesivir form 4 in P2(1) REM wR2 = 0.4041, GooF = S = 1.033, Restrained GooF = 1.033 for all data REM R1 = 0.1592 for 1639 Fo > 4sig(Fo) and 0.2346 for all 3133 data REM 360 parameters refined using 8 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.171, deepest hole -0.198, 1-sigma level 0.050 Q1 1 0.7155 0.5770 0.0129 11.00000 0.05 0.17 Q2 1 0.1692 0.7114 0.1593 11.00000 0.05 0.16 Q3 1 0.1341 0.9608 0.2978 11.00000 0.05 0.15 Q4 1 0.2837 0.2570 0.5052 11.00000 0.05 0.14 Q5 1 0.7499 0.2355 0.0195 11.00000 0.05 0.14 Q6 1 0.1029 0.8115 0.3133 11.00000 0.05 0.14 Q7 1 0.8002 0.4358 0.2939 11.00000 0.05 0.14 Q8 1 0.7053 0.7207 0.3823 11.00000 0.05 0.14 Q9 1 0.7803 0.4128 0.1256 11.00000 0.05 0.13 Q10 1 0.3078 0.7401 0.4833 11.00000 0.05 0.13 Q11 1 0.4662 0.9588 0.3528 11.00000 0.05 0.13 Q12 1 0.1898 0.3771 0.1850 11.00000 0.05 0.13 Q13 1 0.4836 0.6802 0.1016 11.00000 0.05 0.13 Q14 1 0.8529 0.2407 0.3872 11.00000 0.05 0.13 Q15 1 0.8408 0.2540 0.3524 11.00000 0.05 0.13 Q16 1 0.8422 0.5149 0.3618 11.00000 0.05 0.12 Q17 1 0.6767 0.6766 0.3022 11.00000 0.05 0.12 Q18 1 0.4483 1.0107 0.0763 11.00000 0.05 0.12 Q19 1 0.8044 0.7371 0.3484 11.00000 0.05 0.12 Q20 1 0.7038 0.9424 0.2875 11.00000 0.05 0.12 ; _shelx_res_checksum 24604 ####################################################################### # # 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 > 2\s(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/[\s^2^(Fo^2^)+(0.2667P)^2^] where P=(Fo^2^+2Fc^2^)/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 . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N2 0.054(9) 0.066(15) 0.074(12) 0.041(10) 0.015(9) 0.006(9) N3 0.021(6) 0.096(17) 0.093(14) 0.000(11) 0.013(7) -0.007(8) C00K 0.049(9) 0.08(2) 0.094(16) 0.044(14) -0.016(10) 0.001(11) N00B 0.064(9) 0.062(15) 0.078(12) 0.046(10) 0.020(9) 0.031(9) C004 0.028(8) 0.09(2) 0.124(19) 0.029(14) 0.038(11) -0.005(10) C00H 0.020(7) 0.10(2) 0.073(13) 0.019(11) -0.008(8) 0.011(9) C3 0.044(11) 0.08(2) 0.13(2) 0.077(16) 0.033(12) 0.009(10) C00V 0.073(13) 0.09(2) 0.10(2) -0.020(14) 0.030(13) -0.009(13) C00Q 0.095(16) 0.08(2) 0.11(2) -0.001(14) 0.023(16) 0.020(15) C00R 0.090(18) 0.08(3) 0.19(3) -0.04(2) 0.04(2) 0.038(17) C015 0.059(12) 0.11(3) 0.13(2) 0.001(18) 0.050(14) 0.036(14) C00W 0.030(9) 0.17(3) 0.15(3) -0.09(2) 0.020(13) -0.006(13) P001 0.033(4) 0.078(9) 0.056(7) -0.028(5) 0.008(4) -0.001(5) O1 0.045(8) 0.12(2) 0.095(15) 0.025(13) -0.009(9) -0.006(11) N1 0.052(9) 0.11(2) 0.095(15) -0.016(12) 0.023(10) -0.025(11) C1 0.030(8) 0.11(2) 0.082(17) 0.030(13) -0.017(9) 0.006(10) O2 0.031(7) 0.089(16) 0.143(18) 0.010(12) 0.040(9) -0.004(9) O002 0.073(10) 0.080(17) 0.069(13) -0.019(9) -0.009(9) 0.027(10) C2 0.029(8) 0.065(19) 0.099(16) 0.031(13) -0.009(9) 0.013(9) O3 0.130(19) 0.076(19) 0.110(18) 0.001(13) 0.049(15) -0.017(16) O4 0.067(16) 0.18(5) 0.62(12) -0.15(7) 0.09(3) -0.02(2) C003 0.041(8) 0.033(13) 0.065(13) -0.012(10) 0.009(8) -0.005(7) N4 0.098(12) 0.058(14) 0.046(9) -0.030(8) 0.018(8) -0.019(11) C4 0.062(12) 0.09(3) 0.15(3) 0.016(16) 0.000(14) 0.042(14) O5 0.035(6) 0.075(14) 0.078(11) 0.017(9) 0.019(7) 0.004(7) O006 0.053(9) 0.17(3) 0.091(14) 0.047(14) 0.015(10) 0.071(14) C00C 0.029(8) 0.066(14) 0.057(12) 0.012(9) 0.018(8) -0.012(8) C00D 0.034(9) 0.09(2) 0.15(2) 0.008(16) 0.037(11) 0.008(11) N00F 0.049(9) 0.091(19) 0.068(14) -0.016(11) 0.008(9) -0.012(9) C00G 0.014(7) 0.10(2) 0.17(3) 0.039(17) 0.040(11) 0.007(10) C00L 0.059(10) 0.058(16) 0.062(12) 0.036(10) -0.026(9) 0.000(11) C00N 0.043(9) 0.07(2) 0.093(17) -0.029(12) -0.003(10) 0.017(10) C00P 0.058(11) 0.09(2) 0.082(15) 0.017(12) 0.013(11) -0.025(11) C00T 0.051(12) 0.23(5) 0.14(3) 0.08(3) 0.017(15) -0.010(19) C00U 0.046(9) 0.083(19) 0.081(15) 0.003(12) 0.029(9) -0.004(10) O00X 0.032(6) 0.11(2) 0.15(2) -0.073(15) 0.031(9) -0.016(9) C00Y 0.082(18) 0.15(3) 0.09(2) -0.015(18) 0.014(15) 0.06(2) C00Z 0.080(15) 0.09(3) 0.13(3) 0.005(18) 0.018(15) -0.033(15) C010 0.071(13) 0.06(2) 0.11(2) 0.009(13) -0.001(14) -0.003(12) C011 0.073(13) 0.09(3) 0.15(3) 0.021(17) 0.034(16) 0.007(14) C012 0.21(3) 0.08(3) 0.072(18) -0.034(14) -0.024(19) -0.08(2) C013 0.26(6) 0.23(8) 0.22(6) 0.02(4) -0.02(5) -0.18(6) _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 _shelx_res_file ; TITL Remdesivir Form II in P2(1) temp_a_init.res created by SHELXL-2018/3 at 18:27:24 on 14-Oct-2020 REM Old TITL Remdesivir Form II in P2(1) REM SHELXT solution in P2(1): R1 0.290, Rweak 0.183, Alpha 0.085 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = -1.929 ( 0.542 ) from 757 Parsons' quotients REM Formula found by SHELXT: C30 N5 O6 P CELL 0.02508 10.2100 12.4900 10.8500 90.000 100.850 90.000 ZERR 2.000 0.0400 0.1400 0.1000 0.000 0.550 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C 0.7307 36.9951 1.1951 11.2966 0.4563 2.8139 0.1247 0.3456 = 0.0 0.0 0.0 0.0 0.77 12.01 SFAC H 0.3754 15.4946 0.1408 4.1261 0.0216 0.0246 -0.1012 46.884 = 0.0 0.0 0.0 0.0 0.32 1.008 SFAC N 0.5717 28.8465 1.0425 9.0542 0.4647 2.4213 0.1311 0.3167 = 0.0 0.0 0.0 0.0 0.75 14.007 SFAC O 0.4548 23.7803 0.9173 7.622 0.4719 2.144 0.1384 0.2959 = 0.0 0.0 0.0 0.0 0.73 15.999 SFAC P 1.8882 44.8756 2.4685 13.5383 0.8046 2.6454 0.3204 0.3608 = 0.0 0.0 0.0 0.0 1.8 30.974 UNIT 54 68 12 16 2 EQIV $1 x, y+1, z EQIV $2 x+1, y, z EQIV $3 -x+1, y+1/2, -z+1 HTAB O1 O4_$1 HTAB N1 O1_$2 HTAB N1 O00X_$3 ACTA CONF L.S. 10 BOND LIST 6 FMAP 2 PLAN 20 TEMP -193 WGHT 0.266700 FVAR 1.82157 AFIX 66 N2 3 0.672265 0.800951 0.725016 11.00000 0.05381 0.06581 = 0.07447 0.04060 0.01482 0.00570 N3 3 0.738952 0.784692 0.847569 11.00000 0.02060 0.09554 = 0.09301 -0.00045 0.01326 -0.00659 C00K 1 0.877537 0.784634 0.874928 11.00000 0.04863 0.08386 = 0.09396 0.04444 -0.01589 0.00081 AFIX 43 H00K 2 0.923114 0.773521 0.958688 11.00000 -1.20000 AFIX 65 N00B 3 0.949436 0.800836 0.779734 11.00000 0.06402 0.06220 = 0.07800 0.04629 0.01957 0.03084 C004 1 0.882751 0.817096 0.657180 11.00000 0.02785 0.08596 = 0.12432 0.02870 0.03762 -0.00543 C00H 1 0.744166 0.817154 0.629820 11.00000 0.01968 0.10470 = 0.07289 0.01884 -0.00809 0.01053 AFIX 66 C3 1 -0.080244 0.443104 0.794805 11.00000 0.04373 0.08494 = 0.12854 0.07694 0.03333 0.00934 C00V 1 -0.102251 0.487896 0.675409 11.00000 0.07267 0.08647 = 0.09758 -0.02006 0.02962 -0.00856 AFIX 43 H00V 2 -0.032894 0.488290 0.628050 11.00000 -1.20000 AFIX 65 C00Q 1 -0.225737 0.532112 0.625305 11.00000 0.09479 0.07914 = 0.11237 -0.00082 0.02294 0.02005 AFIX 43 H00Q 2 -0.240777 0.562725 0.543703 11.00000 -1.20000 AFIX 65 C00R 1 -0.327218 0.531536 0.694597 11.00000 0.09025 0.08339 = 0.18611 -0.03851 0.03723 0.03773 AFIX 43 H00R 2 -0.411615 0.561756 0.660352 11.00000 -1.20000 AFIX 65 C015 1 -0.305213 0.486744 0.813993 11.00000 0.05941 0.10882 = 0.13456 0.00072 0.05039 0.03586 AFIX 43 H015 2 -0.374571 0.486351 0.861351 11.00000 -1.20000 AFIX 65 C00W 1 -0.181727 0.442528 0.864099 11.00000 0.02993 0.17197 = 0.15135 -0.09394 0.01989 -0.00596 AFIX 43 H00W 2 -0.166688 0.411915 0.945701 11.00000 -1.20000 AFIX 0 P001 5 0.156446 0.392042 0.794685 11.00000 0.03312 0.07849 = 0.05551 -0.02806 0.00805 -0.00075 O1 4 0.262107 0.877086 0.663819 11.00000 0.04468 0.12112 = 0.09509 0.02517 -0.00941 -0.00646 AFIX 147 H1C 2 0.247870 0.910733 0.727027 11.00000 -1.50000 AFIX 0 N1 3 0.950549 0.826006 0.572167 11.00000 0.05153 0.10992 = 0.09455 -0.01604 0.02267 -0.02481 AFIX 93 H1A 2 0.910311 0.832461 0.493345 11.00000 -1.20000 H1B 2 1.038209 0.825783 0.591524 11.00000 -1.20000 AFIX 0 C1 1 0.530233 0.822817 0.567061 11.00000 0.03012 0.11332 = 0.08186 0.02998 -0.01733 0.00626 AFIX 43 H1 2 0.444933 0.831559 0.515205 11.00000 -1.20000 AFIX 0 O2 4 0.026123 0.399209 0.850489 11.00000 0.03114 0.08915 = 0.14331 0.00973 0.03960 -0.00380 O002 4 0.214443 0.498847 0.840277 11.00000 0.07251 0.08028 = 0.06927 -0.01914 -0.00891 0.02723 C2 1 0.459092 0.780776 0.761516 11.00000 0.02870 0.06509 = 0.09901 0.03086 -0.00874 0.01323 O3 4 0.052769 0.160004 0.867289 11.00000 0.12973 0.07621 = 0.10980 0.00101 0.04949 -0.01680 O4 4 0.164341 0.039424 0.762461 11.00000 0.06661 0.18355 = 0.61589 -0.14910 0.09416 -0.01560 C003 1 0.475975 0.854753 0.867162 11.00000 0.04125 0.03292 = 0.06526 -0.01207 0.00851 -0.00466 N4 3 0.245295 0.301130 0.879305 11.00000 0.09778 0.05772 = 0.04593 -0.02985 0.01762 -0.01907 AFIX 43 H4 2 0.283411 0.316750 0.956866 11.00000 -1.20000 AFIX 0 C4 1 0.389582 0.151173 0.905017 11.00000 0.06209 0.08922 = 0.15220 0.01595 0.00009 0.04181 AFIX 137 H4A 2 0.391198 0.073424 0.893243 11.00000 -1.50000 H4B 2 0.394529 0.167301 0.994169 11.00000 -1.50000 H4C 2 0.465945 0.183542 0.876246 11.00000 -1.50000 AFIX 0 O5 4 0.465629 0.682936 0.815698 11.00000 0.03499 0.07543 = 0.07843 0.01664 0.01912 0.00437 O006 4 0.202032 0.786179 0.865577 11.00000 0.05279 0.16571 = 0.09066 0.04710 0.01528 0.07133 AFIX 147 H00I 2 0.121263 0.800283 0.838695 11.00000 -1.50000 AFIX 0 C00C 1 0.552740 0.799478 0.684036 11.00000 0.02888 0.06603 = 0.05667 0.01213 0.01830 -0.01213 C00D 1 0.263591 0.195617 0.831167 11.00000 0.03440 0.09103 = 0.15187 0.00827 0.03720 0.00769 AFIX 13 H00D 2 0.276226 0.203980 0.742491 11.00000 -1.20000 AFIX 0 N00F 3 0.494874 0.915157 0.944993 11.00000 0.04859 0.09108 = 0.06820 -0.01608 0.00752 -0.01150 C00G 1 0.244148 0.717969 0.789323 11.00000 0.01376 0.10385 = 0.17330 0.03852 0.04017 0.00659 AFIX 13 H00G 2 0.166361 0.678109 0.740601 11.00000 -1.20000 AFIX 0 C00L 1 0.310558 0.788325 0.696745 11.00000 0.05895 0.05782 = 0.06229 0.03564 -0.02552 -0.00048 AFIX 13 H00L 2 0.302634 0.745361 0.617916 11.00000 -1.20000 AFIX 0 C00N 1 0.343829 0.642449 0.849200 11.00000 0.04337 0.06627 = 0.09303 -0.02917 -0.00336 0.01705 AFIX 13 H00N 2 0.349989 0.642205 0.942280 11.00000 -1.20000 AFIX 0 C00P 1 0.655673 0.833434 0.528041 11.00000 0.05801 0.08791 = 0.08175 0.01676 0.01301 -0.02485 AFIX 43 H00P 2 0.671168 0.848893 0.446260 11.00000 -1.20000 AFIX 0 C00T 1 -0.290039 0.074086 0.751698 11.00000 0.05147 0.22829 = 0.13829 0.07578 0.01702 -0.00981 AFIX 23 H00A 2 -0.294193 0.047036 0.836643 11.00000 -1.20000 H00B 2 -0.278322 0.011967 0.698143 11.00000 -1.20000 AFIX 0 C00U 1 0.324848 0.537477 0.799408 11.00000 0.04588 0.08332 = 0.08122 0.00310 0.02919 -0.00365 AFIX 23 H00C 2 0.309531 0.539069 0.706574 11.00000 -1.20000 H00E 2 0.403749 0.492250 0.830635 11.00000 -1.20000 AFIX 0 O00X 4 0.147864 0.367586 0.671247 11.00000 0.03161 0.11192 = 0.14536 -0.07306 0.03098 -0.01639 C00Y 1 0.149774 0.127394 0.829760 11.00000 0.08223 0.15185 = 0.09450 -0.01467 0.01378 0.06176 C00Z 1 -0.139472 0.185118 0.659636 11.00000 0.08040 0.08514 = 0.12981 0.00472 0.01831 -0.03329 AFIX 23 H00F 2 -0.051501 0.220248 0.684168 11.00000 -1.20000 H00H 2 -0.204466 0.240093 0.621432 11.00000 -1.20000 AFIX 0 C010 1 -0.176104 0.146554 0.758978 11.00000 0.07089 0.05667 = 0.10885 0.00901 -0.00060 -0.00306 AFIX 13 H010 2 -0.198777 0.210425 0.806436 11.00000 -1.20000 AFIX 0 C011 1 -0.129568 0.092476 0.556723 11.00000 0.07271 0.08766 = 0.15150 0.02078 0.03384 0.00675 AFIX 137 H01A 2 -0.090235 0.122509 0.488581 11.00000 -1.50000 H01B 2 -0.219035 0.065178 0.522599 11.00000 -1.50000 H01C 2 -0.073460 0.033848 0.596899 11.00000 -1.50000 AFIX 0 C012 1 -0.061981 0.088313 0.850345 11.00000 0.21352 0.08496 = 0.07231 -0.03370 -0.02409 -0.08020 AFIX 23 H01D 2 -0.089044 0.074132 0.931768 11.00000 -1.20000 H01E 2 -0.040248 0.019293 0.814078 11.00000 -1.20000 AFIX 0 C013 1 -0.433449 0.137373 0.691725 11.00000 0.26028 0.22556 = 0.22414 0.02143 -0.01771 -0.17633 AFIX 137 H01F 2 -0.418083 0.187454 0.626381 11.00000 -1.50000 H01G 2 -0.464964 0.176882 0.758540 11.00000 -1.50000 H01H 2 -0.500791 0.084629 0.655339 11.00000 -1.50000 AFIX 0 HKLF 4 REM Remdesivir Form II in P2(1) REM wR2 = 0.4225, GooF = S = 1.042, Restrained GooF = 1.042 for all data REM R1 = 0.1609 for 2006 Fo > 4sig(Fo) and 0.2331 for all 3562 data REM 360 parameters refined using 1 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.242, deepest hole -0.226, 1-sigma level 0.070 Q1 1 -0.1859 -0.0290 0.9237 11.00000 0.05 0.24 Q2 1 -0.3782 0.2946 0.8180 11.00000 0.05 0.21 Q3 1 0.2837 0.1802 0.6645 11.00000 0.05 0.20 Q4 1 -0.1435 -0.0086 0.7249 11.00000 0.05 0.19 Q5 1 0.5698 0.2863 0.8761 11.00000 0.05 0.19 Q6 1 -0.6148 0.1668 0.5563 11.00000 0.05 0.19 Q7 1 0.3478 0.1704 0.9951 11.00000 0.05 0.19 Q8 1 -0.0690 -0.0584 0.6360 11.00000 0.05 0.19 Q9 1 -0.4391 0.2906 0.6601 11.00000 0.05 0.19 Q10 1 0.3248 0.1407 1.1284 11.00000 0.05 0.18 Q11 1 0.9722 0.9084 0.4467 11.00000 0.05 0.18 Q12 1 -0.3125 0.3244 0.9336 11.00000 0.05 0.17 Q13 1 -0.3354 0.6365 0.7976 11.00000 0.05 0.17 Q14 1 0.3184 0.4942 0.6746 11.00000 0.05 0.17 Q15 1 0.4268 0.8040 0.4209 11.00000 0.05 0.17 Q16 1 -0.0191 -0.0057 0.5067 11.00000 0.05 0.17 Q17 1 -0.2457 0.3172 0.8042 11.00000 0.05 0.16 Q18 1 0.2638 0.6151 0.6216 11.00000 0.05 0.16 Q19 1 0.8202 0.6222 0.9352 11.00000 0.05 0.15 Q20 1 0.8817 0.7060 0.9346 11.00000 0.05 0.15 ; _shelx_res_checksum 49141