# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_exp_152_cpp1
_database_code_depnum_ccdc_archive 'CCDC 2060725'
loop_
_audit_author_name
_audit_author_address
'Pingping Cui'
;Tianjin University
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_exp_152_cpp1        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alert is due to low quality single crystal. 
;
_vrf_PLAT029_exp_152_cpp1        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.686 Why?
RESPONSE: This alert is due to low quality single crystal. 
;
_vrf_PLAT089_exp_152_cpp1        
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.13 Note
RESPONSE: This alert is due to low quality single crystal. 
;
_vrf_PLAT340_exp_152_cpp1        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02137 Ang.
RESPONSE: This alert is due to low quality single crystal. 
;
_vrf_PLAT911_exp_152_cpp1        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.509        344 Report
RESPONSE: This alert is due to low quality single crystal. 
;
# Added during the CSD deposition process: ??? 03 ?? 2021 07:31 ??
# end Validation Reply Form

_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            'amoxicillin sodium'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N3 Na O5 S'
_chemical_formula_sum            'C16 H18 N3 Na O5 S'
_chemical_formula_weight         387.38
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6221(10)
_cell_length_b                   13.075(3)
_cell_length_c                   13.3414(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1852.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    507
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      46.5060
_cell_measurement_theta_min      6.3150
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.686
_diffrn_reflns_Laue_measured_fraction_max 0.685
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2273
_diffrn_reflns_point_group_measured_fraction_full 0.622
_diffrn_reflns_point_group_measured_fraction_max 0.622
_diffrn_reflns_theta_full        51.706
_diffrn_reflns_theta_max         51.706
_diffrn_reflns_theta_min         4.736
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.686
_diffrn_measured_fraction_theta_max 0.685
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 138.00   0.50    4.00    --   66.14 129.00  19.00  106
  2  ω     -6.00  86.00   0.50    4.00    --   66.14 -29.00  -1.00  184
  3  ω    -79.00 -53.00   0.50    0.50    --   -1.09-179.00-120.00   52
  4  ω    -84.00 -50.00   0.50    0.50    --   -1.09-179.00-150.00   68
  5  ω    -86.00 -48.00   0.50    0.50    --   -1.09-179.00 -90.00   76
  6  ω    -74.00 -42.00   0.50    4.00    --  -68.33 125.00 -30.00   64
  7  ω   -113.00 -88.00   0.50    4.00    --  -68.33 125.00 -30.00   50
  8  ω   -139.00-114.00   0.50    4.00    --  -68.33 -99.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100761000
_diffrn_orient_matrix_UB_12      0.1124693000
_diffrn_orient_matrix_UB_13      -0.0333554000
_diffrn_orient_matrix_UB_21      0.0524874000
_diffrn_orient_matrix_UB_22      -0.0344758000
_diffrn_orient_matrix_UB_23      -0.1020409000
_diffrn_orient_matrix_UB_31      -0.1348808000
_diffrn_orient_matrix_UB_32      -0.0051132000
_diffrn_orient_matrix_UB_33      -0.0426402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.549
_reflns_Friedel_fraction_full    0.531
_reflns_Friedel_fraction_max     0.532
_reflns_number_gt                959
_reflns_number_total             1273
_reflns_odcompleteness_completeness 69.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1273
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H007-O007
 0.9 with sigma of 0.02
 C12-C11 \\sim C12A-C11
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C11-C16 \\sim C11-C16A
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14
 with sigma of 0.04
 C11-C15 \\sim C11-C15A
 with sigma of 0.04
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
 C16-C14 \\sim C16A-C14
 with sigma of 0.04
3. Rigid bond restraints
 C11, C16A, C15A, C13A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C11 \\sim C16A \\sim C15A \\sim C13A \\sim C12A: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.001
5. Rigid body (RIGU) restrains
 C11, C16, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C12A)=Sof(H12A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C13A)=
 Sof(H13A)=1-FVAR(1)
 Sof(C12)=Sof(H12)=Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C13)=Sof(H13)=FVAR(1)
 Fixed X: H007(-0.062531)
 Fixed Y: H007(0.50821)
 Fixed Z: H007(0.32349)
7.a Ternary CH refined with riding coordinates:
 C2(H2A), C10(H10), C8(H8), C6(H6)
7.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
7.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C16(H16), C15(H15), C13(H13), C12A(H12A), C16A(H16A),
 C15A(H15A), C13A(H13A)
7.d Fitted hexagon refined as free rotating group:
 C12A(C11,C16A,C15A,C14,C13A)
7.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.5044(3) 0.5882(5) 0.3690(2) 0.0775(18) Uani 1 1 d . . . . .
O3 O 0.7085(8) 0.6565(10) 0.6225(7) 0.074(4) Uani 1 1 d . . . . .
O1 O 0.8689(9) 0.8108(14) 0.3299(7) 0.071(5) Uani 1 1 d . . . . .
O4 O 0.4957(11) 0.3300(13) 0.6239(7) 0.076(5) Uani 1 1 d . . . . .
O2 O 0.9320(10) 0.6455(13) 0.3446(7) 0.081(5) Uani 1 1 d . . . . .
O007 O -0.0404(8) 0.4516(9) 0.3643(7) 0.082(5) Uani 1 1 d D . . . .
N1 N 0.7208(10) 0.6010(12) 0.4561(7) 0.052(4) Uani 1 1 d . . . . .
N2 N 0.4924(10) 0.4995(13) 0.5927(7) 0.056(4) Uani 1 1 d . . . . .
H2 H 0.450245 0.555459 0.596880 0.067 Uiso 1 1 calc R . . . .
N3 N 0.2962(10) 0.3456(12) 0.7503(8) 0.082(5) Uani 1 1 d . . . . .
H3A H 0.218181 0.322486 0.741488 0.098 Uiso 1 1 calc R . . . .
H3B H 0.300675 0.370422 0.812296 0.098 Uiso 1 1 calc R . . . .
C7 C 0.6874(12) 0.5962(16) 0.5550(11) 0.053(6) Uani 1 1 d . . . . .
C2 C 0.7203(12) 0.6919(15) 0.3943(10) 0.054(5) Uani 1 1 d . . . . .
H2A H 0.689969 0.749717 0.434245 0.065 Uiso 1 1 calc R . . . .
C10 C 0.3159(11) 0.4294(15) 0.6812(9) 0.062(6) Uani 1 1 d . . . . .
H10 H 0.312894 0.494820 0.717027 0.074 Uiso 1 1 calc R . . . .
C8 C 0.6109(13) 0.5008(18) 0.5429(9) 0.062(6) Uani 1 1 d . . . . .
H8 H 0.660761 0.441263 0.563278 0.074 Uiso 1 1 calc R . . . .
C9 C 0.4440(14) 0.415(2) 0.6332(10) 0.065(7) Uani 1 1 d . . . . .
C1 C 0.8557(16) 0.717(2) 0.3550(10) 0.059(7) Uani 1 1 d . . . . .
C6 C 0.6268(13) 0.5195(15) 0.4304(9) 0.060(6) Uani 1 1 d . . . . .
H6 H 0.660749 0.461442 0.392566 0.072 Uiso 1 1 calc R . . . .
C3 C 0.6237(12) 0.6699(16) 0.3080(10) 0.064(6) Uani 1 1 d . . . . .
C12 C 0.1317(19) 0.506(2) 0.5926(13) 0.085(10) Uani 0.74(2) 1 d D . P A 1
H12 H 0.132599 0.554211 0.643821 0.102 Uiso 0.74(2) 1 calc R . P A 1
C16 C 0.227(2) 0.367(2) 0.5113(16) 0.113(11) Uani 0.74(2) 1 d D U P A 1
H16 H 0.292051 0.320094 0.504816 0.135 Uiso 0.74(2) 1 calc R . P A 1
C15 C 0.137(2) 0.376(2) 0.4360(19) 0.113(13) Uani 0.74(2) 1 d D U P A 1
H15 H 0.142079 0.334140 0.379487 0.136 Uiso 0.74(2) 1 calc R . P A 1
C13 C 0.0444(18) 0.5174(18) 0.5181(12) 0.061(8) Uani 0.74(2) 1 d D . P A 1
H13 H -0.010683 0.572686 0.517804 0.073 Uiso 0.74(2) 1 calc R . P A 1
C4 C 0.6810(13) 0.6157(18) 0.2199(9) 0.090(7) Uani 1 1 d . . . . .
H4A H 0.712042 0.550122 0.240891 0.135 Uiso 1 1 calc GR . . . .
H4B H 0.749252 0.655717 0.193769 0.135 Uiso 1 1 calc GR . . . .
H4C H 0.618342 0.606524 0.168874 0.135 Uiso 1 1 calc GR . . . .
C5 C 0.5579(14) 0.7714(17) 0.2733(11) 0.085(7) Uani 1 1 d . . . . .
H5A H 0.489985 0.755363 0.228549 0.128 Uiso 1 1 calc GR . . . .
H5B H 0.617990 0.813998 0.239442 0.128 Uiso 1 1 calc GR . . . .
H5C H 0.525528 0.806966 0.330769 0.128 Uiso 1 1 calc GR . . . .
Na1 Na 1.0622(5) 0.7982(5) 0.2391(3) 0.067(2) Uani 1 1 d . . . . .
C12A C 0.191(3) 0.5235(12) 0.556(2) 0.064(4) Uani 0.26(2) 1 d D U P A 2
H12A H 0.231999 0.581387 0.579756 0.076 Uiso 0.26(2) 1 calc R . P A 2
C11 C 0.2181(10) 0.4281(14) 0.5967(8) 0.064(4) Uani 1 1 d DG U . . .
C16A C 0.157(3) 0.3415(12) 0.561(2) 0.063(4) Uani 0.26(2) 1 d DG U P A 2
H16A H 0.174852 0.277707 0.588432 0.076 Uiso 0.26(2) 1 calc R . P A 2
C15A C 0.068(3) 0.3503(13) 0.485(2) 0.063(4) Uani 0.26(2) 1 d DG U P A 2
H15A H 0.026512 0.292358 0.461609 0.076 Uiso 0.26(2) 1 calc R . P A 2
C14 C 0.0404(10) 0.4457(14) 0.4447(9) 0.069(7) Uani 1 1 d DG . . . .
C13A C 0.102(3) 0.5322(12) 0.480(2) 0.064(4) Uani 0.26(2) 1 d DG U P A 2
H13A H 0.083655 0.596038 0.452931 0.076 Uiso 0.26(2) 1 calc R . P A 2
H007 H -0.062531 0.508210 0.323490 1.0(10) Uiso 1 1 d D . . . .


_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
S1 C6 1.780(16) . ?
S1 C3 1.847(16) . ?
O3 C7 1.219(18) . ?
O3 Na1 2.485(10) 4_466 ?
O1 C1 1.28(2) . ?
O1 Na1 2.389(11) . ?
O4 C9 1.24(3) . ?
O4 Na1 2.356(15) 2_665 ?
O2 C1 1.24(2) . ?
O2 Na1 2.807(13) . ?
O007 Na1 2.447(13) 3_645 ?
O007 C14 1.376(12) . ?
O007 H007 0.948(12) . ?
N1 C7 1.368(16) . ?
N1 C2 1.45(2) . ?
N1 C6 1.500(19) . ?
N2 H2 0.8600 . ?
N2 C8 1.423(16) . ?
N2 C9 1.34(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C10 1.45(2) . ?
N3 Na1 2.412(16) 2_665 ?
C7 C8 1.50(3) . ?
C2 H2A 0.9800 . ?
C2 C1 1.57(2) . ?
C2 C3 1.568(19) . ?
C10 H10 0.9800 . ?
C10 C9 1.52(2) . ?
C10 C11 1.534(15) . ?
C8 H8 0.9800 . ?
C8 C6 1.530(18) . ?
C9 Na1 3.12(3) 2_665 ?
C6 H6 0.9800 . ?
C3 C4 1.50(2) . ?
C3 C5 1.57(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(18) . ?
C12 C11 1.37(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.39(2) . ?
C16 C11 1.40(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.36(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C12A H12A 0.9300 . ?
C12A C11 1.3900 . ?
C12A C13A 1.3900 . ?
C11 C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C14 1.3900 . ?
C14 C13A 1.3900 . ?
C13A H13A 0.9300 . ?

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
C6 S1 C3 89.6(7) . . ?
C7 O3 Na1 126.1(9) . 4_466 ?
C1 O1 Na1 99.1(11) . . ?
C9 O4 Na1 117.0(12) . 2_665 ?
C1 O2 Na1 81.1(12) . . ?
Na1 O007 H007 107.0(6) 3_645 . ?
C14 O007 Na1 116.9(10) . 3_645 ?
C14 O007 H007 130.3(12) . . ?
C7 N1 C2 126.0(15) . . ?
C7 N1 C6 90.9(12) . . ?
C2 N1 C6 116.8(10) . . ?
C8 N2 H2 118.7 . . ?
C9 N2 H2 118.7 . . ?
C9 N2 C8 122.6(17) . . ?
H3A N3 H3B 107.2 . . ?
C10 N3 H3A 107.9 . . ?
C10 N3 H3B 107.9 . . ?
C10 N3 Na1 117.4(8) . 2_665 ?
Na1 N3 H3A 107.9 2_665 . ?
Na1 N3 H3B 107.9 2_665 . ?
O3 C7 N1 129.5(18) . . ?
O3 C7 C8 135.9(14) . . ?
N1 C7 C8 94.3(12) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 C1 110.9(14) . . ?
N1 C2 C3 105.7(14) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 C3 113.2(10) . . ?
C3 C2 H2A 109.0 . . ?
N3 C10 H10 110.2 . . ?
N3 C10 C9 107.6(15) . . ?
N3 C10 C11 111.2(13) . . ?
C9 C10 H10 110.2 . . ?
C9 C10 C11 107.2(10) . . ?
C11 C10 H10 110.2 . . ?
N2 C8 C7 116.1(15) . . ?
N2 C8 H8 109.8 . . ?
N2 C8 C6 123.9(12) . . ?
C7 C8 H8 109.8 . . ?
C7 C8 C6 85.0(12) . . ?
C6 C8 H8 109.8 . . ?
O4 C9 N2 121.9(16) . . ?
O4 C9 C10 124(2) . . ?
O4 C9 Na1 42.3(10) . 2_665 ?
N2 C9 C10 114(2) . . ?
N2 C9 Na1 158.6(11) . 2_665 ?
C10 C9 Na1 84.4(12) . 2_665 ?
O1 C1 C2 112.6(19) . . ?
O2 C1 O1 128.2(17) . . ?
O2 C1 C2 119(2) . . ?
S1 C6 H6 115.0 . . ?
N1 C6 S1 103.4(12) . . ?
N1 C6 C8 87.9(11) . . ?
N1 C6 H6 115.0 . . ?
C8 C6 S1 116.8(11) . . ?
C8 C6 H6 115.0 . . ?
C2 C3 S1 103.4(10) . . ?
C2 C3 C5 110.7(15) . . ?
C4 C3 S1 110.5(13) . . ?
C4 C3 C2 113.3(12) . . ?
C4 C3 C5 110.4(14) . . ?
C5 C3 S1 108.3(9) . . ?
C13 C12 H12 117.8 . . ?
C13 C12 C11 124.3(18) . . ?
C11 C12 H12 117.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C11 120.0(19) . . ?
C11 C16 H16 120.0 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(18) . . ?
C14 C15 H15 119.9 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.1(18) . . ?
C14 C13 H13 121.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 Na1 O2 96.1(4) 4_566 . ?
O1 Na1 O3 98.3(4) . 4_566 ?
O1 Na1 O2 51.1(5) . . ?
O1 Na1 O007 98.5(5) . 3_655 ?
O1 Na1 N3 124.0(5) . 2_664 ?
O4 Na1 O3 144.8(6) 2_664 4_566 ?
O4 Na1 O1 99.0(5) 2_664 . ?
O4 Na1 O2 72.1(4) 2_664 . ?
O4 Na1 O007 101.0(5) 2_664 3_655 ?
O4 Na1 N3 69.4(5) 2_664 2_664 ?
O007 Na1 O3 106.4(4) 3_655 4_566 ?
O007 Na1 O2 145.1(4) 3_655 . ?
N3 Na1 O3 75.5(4) 2_664 4_566 ?
N3 Na1 O2 73.9(5) 2_664 . ?
N3 Na1 O007 137.1(4) 2_664 3_655 ?
C11 C12A H12A 120.0 . . ?
C11 C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12 C11 C10 118.3(14) . . ?
C12 C11 C16 115.9(14) . . ?
C16 C11 C10 124.3(13) . . ?
C12A C11 C10 114.7(13) . . ?
C16A C11 C10 125.3(13) . . ?
C16A C11 C12A 120.0 . . ?
C11 C16A H16A 120.0 . . ?
C11 C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14 C15A C16A 120.0 . . ?
C14 C15A H15A 120.0 . . ?
O007 C14 C15 115.8(13) . . ?
O007 C14 C15A 119.0(13) . . ?
O007 C14 C13A 120.8(13) . . ?
C13 C14 O007 122.9(14) . . ?
C13 C14 C15 119.8(13) . . ?
C15A C14 C13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14 C13A C12A 120.0 . . ?
C14 C13A H13A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.694
####################################################################### 
# 
# 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_r20200913e
_database_code_depnum_ccdc_archive 'CCDC 2060731'
loop_
_audit_author_name
_audit_author_address
'Pingping Cui'
;Tianjin University
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT031_r20200913e          
;
PROBLEM: Refined Extinction Parameter Within Range ......      2.286 Sigma
RESPONSE: This alert is due to low quality single crystal. 
;
# Added during the CSD deposition process: ??? 03 ?? 2021 07:52 ??
# end Validation Reply Form

_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'amoxicillin sodium solvate'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 N3 Na O6 S, C3 H6 O2'
_chemical_formula_sum            'C20 H28 N3 Na O8 S'
_chemical_formula_weight         493.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H30N3O5SNa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9361(7)
_cell_length_b                   15.3223(10)
_cell_length_c                   15.6894(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2388.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.4520
_cell_measurement_theta_min      1.8920
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28794
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.25    8.00    --  -25.00  45.00   0.00  720
  2  ω   -115.00  65.00   0.25    8.00    --  -25.00  45.00  90.00  720
  3  ω   -115.00  65.00   0.25    8.00    --  -25.00  45.00 180.00  720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0225017000
_diffrn_orient_matrix_UB_12      -0.0174270000
_diffrn_orient_matrix_UB_13      -0.0393922000
_diffrn_orient_matrix_UB_21      -0.0255247000
_diffrn_orient_matrix_UB_22      -0.0415367000
_diffrn_orient_matrix_UB_23      0.0116668000
_diffrn_orient_matrix_UB_31      -0.0627521000
_diffrn_orient_matrix_UB_32      0.0106982000
_diffrn_orient_matrix_UB_33      -0.0188625000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4338
_reflns_number_total             5682
_reflns_odcompleteness_completeness 95.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.90
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 1309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_coef       0.0032(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00N(H00N), C00O(H00O)
3.b Secondary CH2 refined with riding coordinates:
 N00A(H00A,H00B)
3.c Aromatic/amide H refined with riding coordinates:
 N00B(H00C), C00G(H00G), C00M(H00M), C00P(H00P), C00R(H00R)
3.d Idealised Me refined as rotating group:
 C00S(H00D,H00E,H00H), C00T(H00I,H00K,H00L), C00U(H00Q,H00S,H00T), C00W(H00U,
 H00V,H00W), C00X(H00X,H00Y,H)
3.e Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.77450(13) 0.28392(9) 0.65833(9) 0.0270(3) Uani 1 1 d . . . . .
Na02 Na 0.1855(2) 0.46405(13) 0.58493(12) 0.0265(5) Uani 1 1 d . . . . .
O003 O 0.4093(3) 0.4272(2) 0.5062(2) 0.0246(8) Uani 1 1 d . . . . .
O004 O 0.5526(3) 0.1247(2) 0.5037(2) 0.0253(8) Uani 1 1 d . . . . .
O005 O 0.3278(3) 0.3480(2) 0.6127(2) 0.0285(9) Uani 1 1 d . . . . .
O006 O 0.7367(4) 0.0380(2) 0.7925(2) 0.0282(8) Uani 1 1 d . . . . .
O007 O 1.3114(4) 0.2698(2) 0.7602(2) 0.0309(9) Uani 1 1 d . . . . .
H007 H 1.335241 0.288864 0.712296 0.046 Uiso 1 1 calc R U . . .
N008 N 0.5406(4) 0.2340(3) 0.6088(2) 0.0195(9) Uani 1 1 d . . . . .
O8 O 0.1599(4) 0.5886(3) 0.5006(3) 0.0407(10) Uani 1 1 d D . . . .
H8 H 0.234(4) 0.612(4) 0.487(5) 0.061 Uiso 1 1 d D U . . .
N00A N 0.9459(4) -0.0758(3) 0.7843(3) 0.0257(10) Uani 1 1 d . . . . .
H00A H 1.033501 -0.084696 0.798832 0.031 Uiso 1 1 calc R U . . .
H00B H 0.913209 -0.126629 0.762545 0.031 Uiso 1 1 calc R U . . .
N00B N 0.7558(4) 0.0745(3) 0.6541(2) 0.0220(9) Uani 1 1 d . . . . .
H00C H 0.801291 0.070571 0.606131 0.026 Uiso 1 1 calc R U . . .
O00C O 0.4165(5) 0.6551(3) 0.4488(3) 0.0543(13) Uani 1 1 d . . . . .
C00D C 0.4183(5) 0.3679(3) 0.5603(3) 0.0220(11) Uani 1 1 d . . . . .
C00E C 0.5687(5) 0.1535(3) 0.5742(3) 0.0202(10) Uani 1 1 d . . . . .
C00F C 0.5528(5) 0.3182(3) 0.5656(3) 0.0193(10) Uani 1 1 d . . . . .
H00F H 0.587098 0.308132 0.506471 0.023 Uiso 1 1 calc R U . . .
C00G C 1.1188(5) 0.0923(3) 0.6635(3) 0.0285(12) Uani 1 1 d . . . . .
H00G H 1.107698 0.065216 0.609482 0.034 Uiso 1 1 calc R U . . .
C00H C 1.2273(5) 0.2009(3) 0.7495(3) 0.0244(11) Uani 1 1 d . . . . .
C00I C 1.0438(5) 0.0625(3) 0.7318(3) 0.0224(11) Uani 1 1 d . . . . .
C00J C 0.6317(5) 0.1217(3) 0.6581(3) 0.0223(10) Uani 1 1 d . . . . .
H00J H 0.563983 0.088187 0.691972 0.027 Uiso 1 1 calc R U . . .
C00K C 0.8009(5) 0.0363(3) 0.7262(3) 0.0211(10) Uani 1 1 d . . . . .
O9 O 0.6349(5) 0.6738(4) 0.4801(3) 0.0634(14) Uani 1 1 d . . . . .
C00M C 1.0648(5) 0.1019(3) 0.8111(3) 0.0276(12) Uani 1 1 d . . . . .
H00M H 1.016842 0.081598 0.859556 0.033 Uiso 1 1 calc R U . . .
C00N C 0.6278(5) 0.2197(3) 0.6832(3) 0.0224(11) Uani 1 1 d . . . . .
H00N H 0.585374 0.232457 0.739622 0.027 Uiso 1 1 calc R U . . .
C00O C 0.9386(5) -0.0072(3) 0.7183(3) 0.0203(10) Uani 1 1 d . . . . .
H00O H 0.949000 -0.033635 0.660454 0.024 Uiso 1 1 calc R U . . .
C00P C 1.2094(6) 0.1602(4) 0.6713(3) 0.0312(13) Uani 1 1 d . . . . .
H00P H 1.259506 0.178982 0.623127 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.6614(5) 0.3702(3) 0.6170(3) 0.0226(11) Uani 1 1 d . . . . .
C00R C 1.1552(6) 0.1702(4) 0.8195(3) 0.0341(13) Uani 1 1 d . . . . .
H00R H 1.168144 0.196524 0.873679 0.041 Uiso 1 1 calc R U . . .
C00S C 0.7412(6) 0.4313(3) 0.5594(3) 0.0298(12) Uani 1 1 d . . . . .
H00D H 0.809064 0.462124 0.593277 0.045 Uiso 1 1 calc R U . . .
H00E H 0.680031 0.473722 0.533291 0.045 Uiso 1 1 calc R U . . .
H00H H 0.785737 0.397248 0.514717 0.045 Uiso 1 1 calc R U . . .
C00T C 0.6013(6) 0.4208(4) 0.6919(3) 0.0314(13) Uani 1 1 d . . . . .
H00I H 0.554321 0.380313 0.730005 0.047 Uiso 1 1 calc R U . . .
H00K H 0.537554 0.464407 0.670451 0.047 Uiso 1 1 calc R U . . .
H00L H 0.673529 0.450215 0.723335 0.047 Uiso 1 1 calc R U . . .
C00U C 0.0570(7) 0.6035(4) 0.4392(4) 0.0502(18) Uani 1 1 d . . . . .
H00Q H 0.090645 0.588398 0.382362 0.075 Uiso 1 1 calc R U . . .
H00S H 0.030897 0.665177 0.440242 0.075 Uiso 1 1 calc R U . . .
H00T H -0.021318 0.567200 0.452703 0.075 Uiso 1 1 calc R U . . .
C00V C 0.5116(8) 0.6584(4) 0.5021(5) 0.0535(19) Uani 1 1 d . . . . .
C00W C 0.4929(8) 0.6446(4) 0.5948(4) 0.0493(18) Uani 1 1 d . . . . .
H00U H 0.482775 0.701095 0.623245 0.074 Uiso 1 1 calc R U . . .
H00V H 0.571558 0.614119 0.617967 0.074 Uiso 1 1 calc R U . . .
H00W H 0.412103 0.609246 0.604404 0.074 Uiso 1 1 calc R U . . .
C00X C 0.6589(8) 0.6905(6) 0.3902(4) 0.067(2) Uani 1 1 d . . . . .
H00X H 0.671354 0.635020 0.360194 0.100 Uiso 1 1 calc R U . . .
H00Y H 0.739944 0.726390 0.383751 0.100 Uiso 1 1 calc R U . . .
H H 0.581531 0.721513 0.365949 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00N 1.802(5) . ?
S001 C00Q 1.853(5) . ?
Na02 O003 2.606(4) . ?
Na02 O004 2.351(4) 4_456 ?
Na02 O005 2.313(4) . ?
Na02 O006 2.362(4) 3_656 ?
Na02 O8 2.336(5) . ?
Na02 N00A 2.508(5) 3_656 ?
Na02 C00D 2.770(5) . ?
O003 C00D 1.247(6) . ?
O004 C00E 1.201(6) . ?
O005 C00D 1.257(6) . ?
O006 C00K 1.222(6) . ?
O007 H007 0.8400 . ?
O007 C00H 1.357(6) . ?
N008 C00E 1.377(6) . ?
N008 C00F 1.462(6) . ?
N008 C00N 1.470(6) . ?
O8 H8 0.848(14) . ?
O8 C00U 1.423(7) . ?
N00A H00A 0.9100 . ?
N00A H00B 0.9100 . ?
N00A C00O 1.477(6) . ?
N00B H00C 0.8800 . ?
N00B C00J 1.430(6) . ?
N00B C00K 1.351(6) . ?
O00C C00V 1.263(9) . ?
C00D C00F 1.540(7) . ?
C00E C00J 1.536(7) . ?
C00F H00F 1.0000 . ?
C00F C00Q 1.565(6) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.383(7) . ?
C00G C00P 1.380(7) . ?
C00H C00P 1.387(7) . ?
C00H C00R 1.393(7) . ?
C00I C00M 1.398(7) . ?
C00I C00O 1.510(7) . ?
C00J H00J 1.0000 . ?
C00J C00N 1.552(7) . ?
C00K C00O 1.527(7) . ?
O9 C00V 1.295(9) . ?
O9 C00X 1.454(8) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.386(7) . ?
C00N H00N 1.0000 . ?
C00O H00O 1.0000 . ?
C00P H00P 0.9500 . ?
C00Q C00S 1.523(7) . ?
C00Q C00T 1.529(7) . ?
C00R H00R 0.9500 . ?
C00S H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00S H00H 0.9800 . ?
C00T H00I 0.9800 . ?
C00T H00K 0.9800 . ?
C00T H00L 0.9800 . ?
C00U H00Q 0.9800 . ?
C00U H00S 0.9800 . ?
C00U H00T 0.9800 . ?
C00V C00W 1.480(10) . ?
C00W H00U 0.9800 . ?
C00W H00V 0.9800 . ?
C00W H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 0.9800 . ?
C00X H 0.9800 . ?

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
C00N S001 C00Q 88.6(2) . . ?
O003 Na02 C00D 26.60(12) . . ?
O004 Na02 O003 94.21(13) 4_456 . ?
O004 Na02 O006 160.56(16) 4_456 3_656 ?
O004 Na02 N00A 92.92(14) 4_456 3_656 ?
O004 Na02 C00D 94.52(14) 4_456 . ?
O005 Na02 O003 53.23(12) . . ?
O005 Na02 O004 90.59(15) . 4_456 ?
O005 Na02 O006 90.87(15) . 3_656 ?
O005 Na02 O8 143.26(17) . . ?
O005 Na02 N00A 88.66(15) . 3_656 ?
O005 Na02 C00D 26.75(13) . . ?
O006 Na02 O003 102.16(14) 3_656 . ?
O006 Na02 N00A 67.75(14) 3_656 3_656 ?
O006 Na02 C00D 95.47(15) 3_656 . ?
O8 Na02 O003 90.08(15) . . ?
O8 Na02 O004 94.38(16) . 4_456 ?
O8 Na02 O006 96.00(16) . 3_656 ?
O8 Na02 N00A 127.28(17) . 3_656 ?
O8 Na02 C00D 116.52(17) . . ?
N00A Na02 O003 141.22(15) 3_656 . ?
N00A Na02 C00D 114.80(16) 3_656 . ?
C00D O003 Na02 84.1(3) . . ?
C00E O004 Na02 133.0(3) . 4_556 ?
C00D O005 Na02 97.3(3) . . ?
C00K O006 Na02 120.8(3) . 3_646 ?
C00H O007 H007 109.5 . . ?
C00E N008 C00F 126.2(4) . . ?
C00E N008 C00N 93.4(4) . . ?
C00F N008 C00N 116.8(4) . . ?
Na02 O8 H8 113(5) . . ?
C00U O8 Na02 126.3(4) . . ?
C00U O8 H8 112(5) . . ?
Na02 N00A H00A 109.2 3_646 . ?
Na02 N00A H00B 109.2 3_646 . ?
H00A N00A H00B 107.9 . . ?
C00O N00A Na02 112.0(3) . 3_646 ?
C00O N00A H00A 109.2 . . ?
C00O N00A H00B 109.2 . . ?
C00J N00B H00C 121.0 . . ?
C00K N00B H00C 121.0 . . ?
C00K N00B C00J 118.0(4) . . ?
O003 C00D Na02 69.3(3) . . ?
O003 C00D O005 124.8(5) . . ?
O003 C00D C00F 117.3(4) . . ?
O005 C00D Na02 55.9(2) . . ?
O005 C00D C00F 117.8(4) . . ?
C00F C00D Na02 168.5(3) . . ?
O004 C00E N008 131.7(5) . . ?
O004 C00E C00J 136.6(5) . . ?
N008 C00E C00J 91.7(4) . . ?
N008 C00F C00D 112.9(4) . . ?
N008 C00F H00F 108.8 . . ?
N008 C00F C00Q 105.5(4) . . ?
C00D C00F H00F 108.8 . . ?
C00D C00F C00Q 112.0(4) . . ?
C00Q C00F H00F 108.8 . . ?
C00I C00G H00G 119.0 . . ?
C00P C00G H00G 119.0 . . ?
C00P C00G C00I 122.1(5) . . ?
O007 C00H C00P 122.6(5) . . ?
O007 C00H C00R 118.8(4) . . ?
C00P C00H C00R 118.6(5) . . ?
C00G C00I C00M 117.8(5) . . ?
C00G C00I C00O 119.9(4) . . ?
C00M C00I C00O 122.2(4) . . ?
N00B C00J C00E 118.3(4) . . ?
N00B C00J H00J 110.1 . . ?
N00B C00J C00N 121.4(4) . . ?
C00E C00J H00J 110.1 . . ?
C00E C00J C00N 84.3(3) . . ?
C00N C00J H00J 110.1 . . ?
O006 C00K N00B 122.1(5) . . ?
O006 C00K C00O 123.1(4) . . ?
N00B C00K C00O 114.8(4) . . ?
C00V O9 C00X 116.5(6) . . ?
C00I C00M H00M 119.8 . . ?
C00R C00M C00I 120.5(5) . . ?
C00R C00M H00M 119.8 . . ?
S001 C00N H00N 115.2 . . ?
N008 C00N S001 102.9(3) . . ?
N008 C00N C00J 87.6(4) . . ?
N008 C00N H00N 115.2 . . ?
C00J C00N S001 116.9(3) . . ?
C00J C00N H00N 115.2 . . ?
N00A C00O C00I 111.8(4) . . ?
N00A C00O C00K 107.3(4) . . ?
N00A C00O H00O 110.0 . . ?
C00I C00O C00K 107.5(4) . . ?
C00I C00O H00O 110.0 . . ?
C00K C00O H00O 110.0 . . ?
C00G C00P C00H 120.1(5) . . ?
C00G C00P H00P 120.0 . . ?
C00H C00P H00P 120.0 . . ?
C00F C00Q S001 103.6(3) . . ?
C00S C00Q S001 109.3(3) . . ?
C00S C00Q C00F 111.5(4) . . ?
C00S C00Q C00T 110.4(4) . . ?
C00T C00Q S001 109.3(4) . . ?
C00T C00Q C00F 112.7(4) . . ?
C00H C00R H00R 119.6 . . ?
C00M C00R C00H 120.9(5) . . ?
C00M C00R H00R 119.6 . . ?
C00Q C00S H00D 109.5 . . ?
C00Q C00S H00E 109.5 . . ?
C00Q C00S H00H 109.5 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00H 109.5 . . ?
H00E C00S H00H 109.5 . . ?
C00Q C00T H00I 109.5 . . ?
C00Q C00T H00K 109.5 . . ?
C00Q C00T H00L 109.5 . . ?
H00I C00T H00K 109.5 . . ?
H00I C00T H00L 109.5 . . ?
H00K C00T H00L 109.5 . . ?
O8 C00U H00Q 109.5 . . ?
O8 C00U H00S 109.5 . . ?
O8 C00U H00T 109.5 . . ?
H00Q C00U H00S 109.5 . . ?
H00Q C00U H00T 109.5 . . ?
H00S C00U H00T 109.5 . . ?
O00C C00V O9 122.5(7) . . ?
O00C C00V C00W 123.5(7) . . ?
O9 C00V C00W 114.0(8) . . ?
C00V C00W H00U 109.5 . . ?
C00V C00W H00V 109.5 . . ?
C00V C00W H00W 109.5 . . ?
H00U C00W H00V 109.5 . . ?
H00U C00W H00W 109.5 . . ?
H00V C00W H00W 109.5 . . ?
O9 C00X H00X 109.5 . . ?
O9 C00X H00Y 109.5 . . ?
O9 C00X H 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
H00X C00X H 109.5 . . ?
H00Y C00X H 109.5 . . ?

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
Na02 O003 C00D O005 7.4(5) . . . . ?
Na02 O003 C00D C00F -169.8(4) . . . . ?
Na02 O004 C00E N008 139.0(5) 4_556 . . . ?
Na02 O004 C00E C00J -37.1(9) 4_556 . . . ?
Na02 O005 C00D O003 -8.4(5) . . . . ?
Na02 O005 C00D C00F 168.8(4) . . . . ?
Na02 O006 C00K N00B 176.9(3) 3_646 . . . ?
Na02 O006 C00K C00O -4.4(6) 3_646 . . . ?
Na02 N00A C00O C00I 85.6(4) 3_646 . . . ?
Na02 N00A C00O C00K -32.1(4) 3_646 . . . ?
Na02 C00D C00F N008 75.5(18) . . . . ?
Na02 C00D C00F C00Q -43.4(18) . . . . ?
O003 C00D C00F N008 -161.1(4) . . . . ?
O003 C00D C00F C00Q 80.0(5) . . . . ?
O004 C00E C00J N00B 41.3(8) . . . . ?
O004 C00E C00J C00N 164.0(6) . . . . ?
O005 C00D C00F N008 21.6(6) . . . . ?
O005 C00D C00F C00Q -97.3(5) . . . . ?
O006 C00K C00O N00A 26.0(6) . . . . ?
O006 C00K C00O C00I -94.5(6) . . . . ?
O007 C00H C00P C00G -177.7(5) . . . . ?
O007 C00H C00R C00M 177.9(5) . . . . ?
N008 C00E C00J N00B -135.8(4) . . . . ?
N008 C00E C00J C00N -13.0(4) . . . . ?
N008 C00F C00Q S001 30.8(4) . . . . ?
N008 C00F C00Q C00S 148.2(4) . . . . ?
N008 C00F C00Q C00T -87.1(5) . . . . ?
N00B C00J C00N S001 28.8(6) . . . . ?
N00B C00J C00N N008 132.0(5) . . . . ?
N00B C00K C00O N00A -155.3(4) . . . . ?
N00B C00K C00O C00I 84.3(5) . . . . ?
C00D C00F C00Q S001 154.0(3) . . . . ?
C00D C00F C00Q C00S -88.6(5) . . . . ?
C00D C00F C00Q C00T 36.1(6) . . . . ?
C00E N008 C00F C00D 119.7(5) . . . . ?
C00E N008 C00F C00Q -117.7(5) . . . . ?
C00E N008 C00N S001 103.5(3) . . . . ?
C00E N008 C00N C00J -13.6(4) . . . . ?
C00E C00J C00N S001 -91.0(4) . . . . ?
C00E C00J C00N N008 12.2(3) . . . . ?
C00F N008 C00E O004 -36.5(8) . . . . ?
C00F N008 C00E C00J 140.9(4) . . . . ?
C00F N008 C00N S001 -30.4(5) . . . . ?
C00F N008 C00N C00J -147.5(4) . . . . ?
C00G C00I C00M C00R 2.0(8) . . . . ?
C00G C00I C00O N00A 134.7(5) . . . . ?
C00G C00I C00O C00K -107.7(5) . . . . ?
C00I C00G C00P C00H -0.1(8) . . . . ?
C00I C00M C00R C00H -0.3(8) . . . . ?
C00J N00B C00K O006 3.0(7) . . . . ?
C00J N00B C00K C00O -175.8(4) . . . . ?
C00K N00B C00J C00E -170.9(4) . . . . ?
C00K N00B C00J C00N 87.8(6) . . . . ?
C00M C00I C00O N00A -48.4(6) . . . . ?
C00M C00I C00O C00K 69.2(6) . . . . ?
C00N S001 C00Q C00F -42.3(3) . . . . ?
C00N S001 C00Q C00S -161.2(4) . . . . ?
C00N S001 C00Q C00T 78.0(4) . . . . ?
C00N N008 C00E O004 -163.6(6) . . . . ?
C00N N008 C00E C00J 13.7(4) . . . . ?
C00N N008 C00F C00D -123.4(4) . . . . ?
C00N N008 C00F C00Q -0.8(5) . . . . ?
C00O C00I C00M C00R -175.1(5) . . . . ?
C00P C00G C00I C00M -1.8(8) . . . . ?
C00P C00G C00I C00O 175.3(5) . . . . ?
C00P C00H C00R C00M -1.6(9) . . . . ?
C00Q S001 C00N N008 40.9(3) . . . . ?
C00Q S001 C00N C00J 134.8(4) . . . . ?
C00R C00H C00P C00G 1.8(8) . . . . ?
C00X O9 C00V O00C 2.3(10) . . . . ?
C00X O9 C00V C00W -178.2(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.263
_oxdiff_exptl_absorpt_empirical_full_min 0.666
