# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_14zd
_database_code_depnum_ccdc_archive 'CCDC 2222170'
loop_
_audit_author_name
_audit_author_address
'Qin Wang'
;Sichuan Normal University
China
;
_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F3 N O3 Sb, 2(N O3), 3(H4 N)'
_chemical_formula_sum            'F3 H12 N6 O9 Sb'
_chemical_formula_weight         418.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0362(4)
_cell_length_b                   7.4301(3)
_cell_length_c                   9.5591(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.118(4)
_cell_angle_gamma                90
_cell_volume                     629.75(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4845
_cell_measurement_temperature    297.07(10)
_cell_measurement_theta_max      29.0460
_cell_measurement_theta_min      2.1490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
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    2.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7395
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.809
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.07(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  53.00   0.50    0.05    --    4.56  77.00   0.00   86
  2  ω    -13.00  20.00   0.50    0.05    --   -5.65 -99.00  90.00   66
  3  ω    -16.00  55.00   0.50    0.05    --   -5.65  57.00 150.00  142
  4  ω    -18.00  57.00   0.50    0.05    --   -5.65  19.00-120.00  150
  5  ω    -19.00  22.00   0.50    0.05    --   -5.65 -99.00 -60.00   82
  6  ω    -59.00   7.00   0.50    0.05    --   -5.65 -19.00   0.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271851000
_diffrn_orient_matrix_UB_12      -0.0049005000
_diffrn_orient_matrix_UB_13      -0.0746310000
_diffrn_orient_matrix_UB_21      -0.0751792000
_diffrn_orient_matrix_UB_22      0.0054415000
_diffrn_orient_matrix_UB_23      0.0113122000
_diffrn_orient_matrix_UB_31      0.0029330000
_diffrn_orient_matrix_UB_32      0.0951844000
_diffrn_orient_matrix_UB_33      -0.0044588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.635
_reflns_number_gt                2698
_reflns_number_total             2929
_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 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Flack x determined using 1011 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2929
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N5-H5C = N5-H5A = N5-H5B = N5-H5D
 0.95 with sigma of 0.02
 N6-H6B = N6-H6A = N6-H6D = N6-H6C
 0.95 with sigma of 0.05
 N1-H1A = N1-H1B = N1-H1C = N1-H1D
 0.95 with sigma of 0.05
 N5-H5A \\sim N5-H5B \\sim N5-H5C \\sim N5-H5D
 with sigma of 0.02
 H5A-H5B \\sim H5A-H5C \\sim H5A-H5D \\sim H5B-H5C \\sim H5B-H5D \\sim H5C-H5D
 with sigma of 0.02
 N6-H6B \\sim N6-H6A \\sim N6-H6D \\sim N6-H6C
 with sigma of 0.02
 H6A-H6B \\sim H6A-H6C \\sim H6A-H6D \\sim H6B-H6C \\sim H6B-H6D \\sim H6C-H6D
 with sigma of 0.02
 N1-H1A \\sim N1-H1B \\sim N1-H1C \\sim N1-H1D
 with sigma of 0.02
 H1A-H1B \\sim H1A-H1C \\sim H1A-H1D \\sim H1B-H1C \\sim H1B-H1D \\sim H1C-H1D
 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Sb1 Sb 0.63940(4) 0.54295(14) 0.36680(4) 0.02983(16) Uani 1 1 d . U . . .
F1 F 0.8406(6) 0.4325(7) 0.3906(6) 0.0410(11) Uani 1 1 d . U . . .
F2 F 0.5709(6) 0.3064(7) 0.4045(6) 0.0442(12) Uani 1 1 d . U . . .
O1 O 0.2264(11) 0.544(3) -0.2068(10) 0.087(2) Uani 1 1 d . U . . .
O2 O 0.3494(6) 0.5383(15) 0.2765(6) 0.0470(13) Uani 1 1 d . U . . .
F3 F 0.6262(6) 0.4614(8) 0.1690(5) 0.0428(11) Uani 1 1 d . U . . .
N1 N 0.8691(9) 0.0954(10) 0.5274(9) 0.0414(18) Uani 1 1 d D . . . .
O3 O 0.7072(8) 0.5036(9) 0.6364(7) 0.0473(19) Uani 1 1 d . U . . .
N2 N 0.2999(8) 0.6546(11) 0.1850(7) 0.0368(15) Uani 1 1 d . U . . .
O4 O 0.8469(10) 0.6199(12) 0.8216(7) 0.058(2) Uani 1 1 d . U . . .
O5 O 0.1621(8) 0.6819(11) 0.1559(8) 0.0531(17) Uani 1 1 d . U . . .
N3 N 0.8099(9) 0.6132(10) 0.6893(8) 0.0372(15) Uani 1 1 d . U . . .
O6 O 0.2084(16) 0.3389(17) -0.0606(14) 0.096(3) Uani 1 1 d . U . . .
O7 O 0.3900(10) 0.7437(11) 0.1284(8) 0.0497(19) Uani 1 1 d . U . . .
N4 N 0.1919(9) 0.3862(11) -0.1839(8) 0.0389(15) Uani 1 1 d . U . . .
N5 N 0.4554(10) 0.1323(12) 0.1107(8) 0.0410(16) Uani 1 1 d D . . . .
O8 O 0.1430(13) 0.2896(16) -0.2837(12) 0.085(3) Uani 1 1 d . U . . .
N6 N 0.0759(9) 0.9017(12) -0.0986(7) 0.0411(16) Uani 1 1 d D . . . .
O9 O 0.8669(9) 0.7112(12) 0.6104(8) 0.0505(19) Uani 1 1 d . U . . .
H5A H 0.410(16) 0.20(2) 0.174(14) 0.17(10) Uiso 1 1 d D . . . .
H5B H 0.384(13) 0.11(2) 0.027(9) 0.10(6) Uiso 1 1 d D . . . .
H5C H 0.49(2) 0.022(11) 0.155(17) 0.17(10) Uiso 1 1 d D . . . .
H5D H 0.537(14) 0.20(2) 0.087(17) 0.4(3) Uiso 1 1 d D . . . .
H6A H 0.039(9) 1.019(6) -0.105(8) 0.05(3) Uiso 1 1 d D . . . .
H6B H 0.154(8) 0.893(13) -0.149(10) 0.17(12) Uiso 1 1 d D . . . .
H6C H -0.001(8) 0.824(9) -0.138(10) 0.07(4) Uiso 1 1 d D . . . .
H6D H 0.111(11) 0.873(11) -0.004(4) 0.06(4) Uiso 1 1 d D . . . .
H1A H 0.810(10) 0.08(2) 0.595(8) 0.12(7) Uiso 1 1 d D . . . .
H1B H 0.969(5) 0.085(16) 0.568(10) 0.06(4) Uiso 1 1 d D . . . .
H1C H 0.852(15) 0.207(9) 0.484(13) 0.8(7) Uiso 1 1 d D . . . .
H1D H 0.842(11) 0.007(13) 0.459(10) 0.08(5) Uiso 1 1 d D . . . .

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
Sb1 0.0312(2) 0.0259(2) 0.0319(2) 0.0024(3) 0.00477(16) 0.0001(3)
F1 0.033(2) 0.040(3) 0.049(3) 0.001(2) 0.005(2) 0.0044(19)
F2 0.047(3) 0.038(3) 0.045(3) 0.004(2) 0.003(2) -0.009(2)
O1 0.087(3) 0.082(3) 0.090(3) 0.001(3) 0.013(2) -0.003(3)
O2 0.040(3) 0.053(3) 0.048(3) 0.013(5) 0.010(2) 0.005(5)
F3 0.043(3) 0.052(3) 0.034(2) 0.000(2) 0.006(2) 0.004(2)
N1 0.044(4) 0.042(4) 0.039(4) 0.006(3) 0.011(3) 0.008(3)
O3 0.048(3) 0.051(5) 0.040(3) 0.006(3) 0.002(3) -0.017(3)
N2 0.040(4) 0.039(4) 0.034(4) 0.000(3) 0.012(3) -0.006(3)
O4 0.068(5) 0.074(5) 0.032(3) 0.000(3) 0.006(3) -0.020(4)
O5 0.042(3) 0.059(4) 0.056(4) 0.006(3) 0.001(3) 0.010(3)
N3 0.040(4) 0.037(3) 0.035(3) -0.003(3) 0.012(3) -0.006(3)
O6 0.101(4) 0.098(4) 0.090(4) 0.006(2) 0.018(3) 0.007(3)
O7 0.062(4) 0.040(4) 0.055(4) 0.005(3) 0.033(4) -0.001(3)
N4 0.0401(19) 0.0385(19) 0.0382(18) -0.0004(12) 0.0076(13) 0.0005(13)
N5 0.037(4) 0.047(4) 0.037(4) -0.005(3) 0.002(3) -0.004(3)
O8 0.086(3) 0.083(3) 0.084(3) -0.009(2) 0.014(2) -0.003(2)
N6 0.045(4) 0.044(4) 0.033(3) 0.001(3) 0.004(3) -0.001(3)
O9 0.058(5) 0.048(4) 0.052(4) 0.002(3) 0.027(4) -0.009(3)

_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
Sb1 F1 1.967(5) . ?
Sb1 F2 1.921(5) . ?
Sb1 F3 1.967(5) . ?
Sb1 O3 2.549(6) . ?
O1 N4 1.25(2) . ?
O2 N2 1.249(11) . ?
N1 H1A 0.92(4) . ?
N1 H1B 0.91(3) . ?
N1 H1C 0.92(4) . ?
N1 H1D 0.92(4) . ?
O3 N3 1.265(10) . ?
N2 O5 1.239(10) . ?
N2 O7 1.250(11) . ?
O4 N3 1.245(10) . ?
N3 O9 1.231(11) . ?
O6 N4 1.212(15) . ?
N4 O8 1.208(13) . ?
N5 H5A 0.946(19) . ?
N5 H5B 0.947(19) . ?
N5 H5C 0.951(19) . ?
N5 H5D 0.949(19) . ?
N6 H6A 0.93(3) . ?
N6 H6B 0.93(3) . ?
N6 H6C 0.92(3) . ?
N6 H6D 0.92(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
F1 Sb1 O3 78.4(2) . . ?
F2 Sb1 F1 85.5(2) . . ?
F2 Sb1 F3 86.4(2) . . ?
F2 Sb1 O3 74.2(2) . . ?
F3 Sb1 F1 82.3(2) . . ?
F3 Sb1 O3 153.5(2) . . ?
H1A N1 H1B 110(3) . . ?
H1A N1 H1C 109(2) . . ?
H1A N1 H1D 109(3) . . ?
H1B N1 H1C 109(3) . . ?
H1B N1 H1D 110(2) . . ?
H1C N1 H1D 109(2) . . ?
N3 O3 Sb1 110.2(5) . . ?
O2 N2 O7 119.6(8) . . ?
O5 N2 O2 118.6(7) . . ?
O5 N2 O7 121.8(8) . . ?
O4 N3 O3 117.7(8) . . ?
O9 N3 O3 119.9(7) . . ?
O9 N3 O4 122.5(8) . . ?
O6 N4 O1 117.2(10) . . ?
O8 N4 O1 119.2(10) . . ?
O8 N4 O6 123.6(12) . . ?
H5A N5 H5B 110(2) . . ?
H5A N5 H5C 109(2) . . ?
H5A N5 H5D 110(2) . . ?
H5B N5 H5C 109(2) . . ?
H5B N5 H5D 110(2) . . ?
H5C N5 H5D 109(2) . . ?
H6A N6 H6B 109(2) . . ?
H6A N6 H6C 109(2) . . ?
H6A N6 H6D 109(2) . . ?
H6B N6 H6C 110(2) . . ?
H6B N6 H6D 110(2) . . ?
H6C N6 H6D 110(2) . . ?

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
Sb1 O3 N3 O4 174.4(7) . . . . ?
Sb1 O3 N3 O9 -3.8(10) . . . . ?

_shelx_res_file                  
;
    14zd.res created by SHELXL-2014/7

TITL 14zd_c.res in P2(1)
REM Old TITL 14zd_b.res in Pm
REM SHELXT solution in P2(1)
REM R1 0.073, Rweak 0.021, Alpha 0.026, Orientation as input
REM Flack x = 0.113 ( 0.022 ) from Parsons' quotients
REM Formula found by SHELXT: Sb N8 O11
CELL 0.71073 9.0362 7.4301 9.5591 90 101.118 90
ZERR 2 0.0004 0.0003 0.0004 0 0.004 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC F H N O Sb
UNIT 6 24 12 18 2
DFIX 0.95 N5 H5c N5 H5a N5 H5b N5 H5d
DFIX 0.95 0.05 N6 H6b N6 H6a N6 H6d N6 H6c
DFIX 0.95 0.05 N1 H1a N1 H1b N1 H1c N1 H1d
SADI N5 H5a N5 H5b N5 H5c N5 H5d
SADI H5a H5b H5a H5c H5a H5d H5b H5c H5b H5d H5c H5d
SADI N6 H6b N6 H6a N6 H6d N6 H6c
SADI H6a H6b H6a H6c H6a H6d H6b H6c H6b H6d H6c H6d
SADI N1 H1a N1 H1b N1 H1c N1 H1d
SADI H1a H1b H1a H1c H1a H1d H1b H1c H1b H1d H1c H1d
DELU
ISOR 0.001 0.002 O1
ISOR 0.001 0.002 O6
ISOR 0.001 0.002 O8
ISOR 0.001 0.002 N4

L.S. 10
PLAN  5
TEMP 23.92
CONF
LIST 6
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\14zd.hkl">
REM </olex2.extras>

WGHT    0.074000
FVAR       0.78606
SB1   5    0.639398    0.542951    0.366799    11.00000    0.03117    0.02595 =
         0.03185    0.00240    0.00477    0.00012
F1    1    0.840577    0.432498    0.390582    11.00000    0.03259    0.04022 =
         0.04896    0.00062    0.00475    0.00443
F2    1    0.570862    0.306366    0.404540    11.00000    0.04692    0.03849 =
         0.04479    0.00431    0.00294   -0.00857
O1    4    0.226401    0.544356   -0.206824    11.00000    0.08667    0.08158 =
         0.09015    0.00064    0.01342   -0.00337
O2    4    0.349405    0.538316    0.276465    11.00000    0.03979    0.05329 =
         0.04823    0.01343    0.00961    0.00464
F3    1    0.626153    0.461397    0.169010    11.00000    0.04260    0.05161 =
         0.03361   -0.00041    0.00555    0.00432
N1    3    0.869056    0.095362    0.527383    11.00000    0.04389    0.04237 =
         0.03926    0.00623    0.01135    0.00811
O3    4    0.707178    0.503567    0.636430    11.00000    0.04814    0.05097 =
         0.04001    0.00559    0.00182   -0.01704
N2    3    0.299913    0.654635    0.185021    11.00000    0.03974    0.03901 =
         0.03360   -0.00030    0.01156   -0.00553
O4    4    0.846870    0.619926    0.821613    11.00000    0.06786    0.07407 =
         0.03171    0.00023    0.00605   -0.01981
O5    4    0.162082    0.681917    0.155854    11.00000    0.04188    0.05880 =
         0.05554    0.00550    0.00140    0.01018
N3    3    0.809924    0.613156    0.689309    11.00000    0.04041    0.03737 =
         0.03550   -0.00310    0.01151   -0.00564
O6    4    0.208378    0.338858   -0.060571    11.00000    0.10085    0.09766 =
         0.08958    0.00602    0.01768    0.00665
O7    4    0.390049    0.743700    0.128444    11.00000    0.06209    0.04040 =
         0.05513    0.00487    0.03271   -0.00072
N4    3    0.191922    0.386223   -0.183946    11.00000    0.04008    0.03846 =
         0.03822   -0.00039    0.00760    0.00047
N5    3    0.455443    0.132300    0.110703    11.00000    0.03696    0.04738 =
         0.03666   -0.00458    0.00213   -0.00450
O8    4    0.142965    0.289566   -0.283733    11.00000    0.08622    0.08308 =
         0.08416   -0.00879    0.01387   -0.00281
N6    3    0.075886    0.901705   -0.098612    11.00000    0.04505    0.04429 =
         0.03279    0.00054    0.00434   -0.00145
O9    4    0.866920    0.711189    0.610394    11.00000    0.05770    0.04832 =
         0.05186    0.00206    0.02670   -0.00934
H5A   2    0.409691    0.200651    0.174325    11.00000    0.17344
H5B   2    0.383929    0.106242    0.026861    11.00000    0.09971
H5C   2    0.492489    0.022332    0.155123    11.00000    0.16821
H5D   2    0.537099    0.198142    0.086838    11.00000    0.37977
H6A   2    0.039338    1.018682   -0.104778    11.00000    0.04929
H6B   2    0.153811    0.893441   -0.148562    11.00000    0.17146
H6C   2   -0.000647    0.824136   -0.137846    11.00000    0.07379
H6D   2    0.110993    0.872717   -0.004210    11.00000    0.06302
H1A   2    0.810399    0.084992    0.595471    11.00000    0.11941
H1B   2    0.968631    0.084754    0.568052    11.00000    0.06355
H1C   2    0.852158    0.206666    0.484059    11.00000    0.75394
H1D   2    0.842039    0.007374    0.459370    11.00000    0.07571
HKLF 4

REM  14zd_c.res in P2(1)
REM R1 =  0.0389 for    2698 Fo > 4sig(Fo)  and  0.0422 for all    2929 data
REM    220 parameters refined using    129 restraints

END

WGHT      0.0740      0.0000

REM Highest difference peak  1.519,  deepest hole -0.986,  1-sigma level  0.151
Q1    1   0.5538  0.5429  0.4363  11.00000  0.05    1.52
Q2    1   0.6969  0.5421  0.2945  11.00000  0.05    1.46
Q3    1   0.1975  1.0421 -0.2069  11.00000  0.05    1.46
Q4    1   0.7369  0.5434  0.2509  11.00000  0.05    1.46
Q5    1   0.4952  0.5428  0.4934  11.00000  0.05    1.43
;
_shelx_res_checksum              76779
_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 1.300
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_16wangqin_auto
_database_code_depnum_ccdc_archive 'CCDC 2222171'
loop_
_audit_author_name
_audit_author_address
'Qin Wang'
;Sichuan Normal University
China
;
_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F4 Sb0.984, 2(N O3), 3(H4 N)'
_chemical_formula_sum            'F4 H12 N5 O6 Sb0.99'
_chemical_formula_weight         374.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.6805(4)
_cell_length_b                   12.3608(3)
_cell_length_c                   7.0737(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1108.74(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7016
_cell_measurement_temperature    295.94(10)
_cell_measurement_theta_max      30.2160
_cell_measurement_theta_min      3.2050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    2.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             725
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.890
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.94(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -46.00   0.50    0.10    --   -5.62   0.00-150.00   52
  2  ω    -20.00  12.00   0.50    0.10    --   -5.62   0.00-150.00   64
  3  ω     41.00  66.00   0.50    0.10    --   -5.62   0.00-150.00   50
  4  ω    -73.00   6.00   0.50    0.10    --   -5.62 -37.00-150.00  158
  5  ω    -21.00   6.00   0.50    0.10    --   -5.62 -99.00 -60.00   54
  6  ω    -71.00   1.00   0.50    0.10    --   -5.62 -57.00   0.00  144
  7  ω    -77.00   2.00   0.50    0.10    --   -5.62 -57.00 120.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0540507000
_diffrn_orient_matrix_UB_12      0.0007063000
_diffrn_orient_matrix_UB_13      0.0147627000
_diffrn_orient_matrix_UB_21      0.0141476000
_diffrn_orient_matrix_UB_22      -0.0154876000
_diffrn_orient_matrix_UB_23      0.0548114000
_diffrn_orient_matrix_UB_31      0.0025938000
_diffrn_orient_matrix_UB_32      0.0990594000
_diffrn_orient_matrix_UB_33      0.0084627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1408
_reflns_number_total             1592
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+0.3630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0415
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
Sb1 Sb 0.65092(2) 0.7500 0.51673(2) 0.02165(7) Uani 0.984(2) 2 d S T . A 1
F1 F 0.75353(9) 0.86110(8) 0.57793(15) 0.0324(3) Uani 1 1 d . . . . .
F2 F 0.64184(11) 0.7500 0.8094(2) 0.0306(4) Uani 1 2 d S T P . .
F3 F 0.73868(13) 0.7500 0.2705(2) 0.0362(4) Uani 1 2 d S T P . .
O1 O 0.58513(12) 0.56714(13) 0.2554(2) 0.0443(4) Uani 1 1 d . . . . .
N1 N 0.76123(15) 0.58672(15) -0.0074(2) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.50941(12) 0.50289(12) 0.2632(2) 0.0316(4) Uani 1 1 d . . . . .
O2 O 0.42186(12) 0.53161(15) 0.2032(2) 0.0556(5) Uani 1 1 d . . . . .
O3 O 0.52278(12) 0.41109(12) 0.3315(2) 0.0486(4) Uani 1 1 d . . . . .
N3 N 0.4609(2) 0.7500 1.0275(4) 0.0375(6) Uani 1 2 d S T P . .
H1A H 0.765(2) 0.627(2) 0.093(4) 0.069(9) Uiso 1 1 d . . . . .
H1B H 0.718(3) 0.615(3) -0.088(5) 0.089(11) Uiso 1 1 d . . . . .
H1C H 0.829(2) 0.587(3) -0.061(4) 0.072(9) Uiso 1 1 d . . . . .
H1D H 0.747(3) 0.517(3) 0.023(4) 0.092(12) Uiso 1 1 d . . . . .
H3A H 0.457(2) 0.692(2) 1.095(4) 0.081(10) Uiso 1 1 d . . . . .
H3B H 0.524(3) 0.7500 0.962(4) 0.042(9) Uiso 1 2 d S . P . .
H3C H 0.402(8) 0.7500 0.941(12) 0.22(4) Uiso 1 2 d S . P . .

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
Sb1 0.02221(10) 0.01984(10) 0.02291(10) 0.000 -0.00003(6) 0.000
F1 0.0349(6) 0.0259(5) 0.0362(6) -0.0017(4) 0.0007(5) -0.0072(4)
F2 0.0324(8) 0.0348(8) 0.0245(7) 0.000 0.0013(6) 0.000
F3 0.0481(10) 0.0315(8) 0.0289(8) 0.000 0.0107(7) 0.000
O1 0.0396(8) 0.0452(9) 0.0481(9) -0.0033(7) 0.0063(6) -0.0143(7)
N1 0.0331(9) 0.0300(9) 0.0287(8) 0.0015(7) 0.0021(7) 0.0046(8)
N2 0.0312(9) 0.0372(9) 0.0263(8) -0.0034(6) 0.0011(6) -0.0015(7)
O2 0.0327(8) 0.0730(13) 0.0612(10) 0.0078(9) -0.0109(7) 0.0064(8)
O3 0.0534(9) 0.0365(8) 0.0559(9) 0.0083(7) -0.0076(7) -0.0059(7)
N3 0.0311(14) 0.0408(15) 0.0406(14) 0.000 0.0084(11) 0.000

_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
Sb1 F1 1.9407(10) . ?
Sb1 F1 1.9407(10) 7_575 ?
Sb1 F2 2.0731(14) . ?
Sb1 F3 2.0672(14) . ?
O1 N2 1.247(2) . ?
N1 H1A 0.87(3) . ?
N1 H1B 0.86(3) . ?
N1 H1C 0.94(3) . ?
N1 H1D 0.90(4) . ?
N2 O2 1.240(2) . ?
N2 O3 1.245(2) . ?
N3 H3A 0.86(3) . ?
N3 H3B 0.93(4) . ?
N3 H3C 0.96(9) . ?

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
F1 Sb1 F1 90.09(6) . 7_575 ?
F1 Sb1 F2 79.31(4) . . ?
F1 Sb1 F2 79.31(4) 7_575 . ?
F1 Sb1 F3 80.04(5) . . ?
F1 Sb1 F3 80.04(5) 7_575 . ?
F3 Sb1 F2 150.61(6) . . ?
H1A N1 H1B 110(3) . . ?
H1A N1 H1C 107(3) . . ?
H1A N1 H1D 111(3) . . ?
H1B N1 H1C 108(3) . . ?
H1B N1 H1D 115(3) . . ?
H1C N1 H1D 106(3) . . ?
O2 N2 O1 119.45(17) . . ?
O2 N2 O3 121.03(17) . . ?
O3 N2 O1 119.52(16) . . ?
H3A N3 H3B 109(2) . . ?
H3A N3 H3C 108(3) . . ?
H3B N3 H3C 111(6) . . ?

_shelx_res_file                  
;
    16wangqin_auto.res created by SHELXL-2014/7

TITL 16wangqin_auto_a.res in Pnma
REM Old TITL 16wangqin_auto in Pna2(1)
REM SHELXT solution in Pnma
REM R1 0.044, Rweak 0.003, Alpha 0.025, Orientation a'=-a, b'=c, c'=b
REM Formula found by SHELXT: F10 N3 Sb
CELL 0.71073 12.6805 12.3608 7.0737 90 90 90
ZERR 4 0.0004 0.0003 0.0002 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC F H N O Sb
UNIT 16 48 20 24 3.94

L.S. 10
PLAN  10
TEMP 22.79
CONF
LIST 6
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\16wangqin_auto.hkl">
REM </olex2.extras>

WGHT    0.018200    0.363000
EXTI    0.000478
FVAR       0.43556
PART 1
SB1   5    0.650916    0.750000    0.516734     0.49188    0.02221    0.01984 =
         0.02291    0.00000   -0.00003    0.00000
PART 0
F1    1    0.753526    0.861103    0.577932    11.00000    0.03493    0.02592 =
         0.03622   -0.00174    0.00066   -0.00719
F2    1    0.641843    0.750000    0.809353    10.50000    0.03243    0.03483 =
         0.02450    0.00000    0.00126    0.00000
F3    1    0.738679    0.750000    0.270467    10.50000    0.04813    0.03151 =
         0.02886    0.00000    0.01068    0.00000

O1    4    0.585129    0.567141    0.255386    11.00000    0.03956    0.04524 =
         0.04811   -0.00331    0.00629   -0.01432
N1    3    0.761232    0.586725   -0.007409    11.00000    0.03310    0.03003 =
         0.02868    0.00148    0.00211    0.00462
N2    3    0.509411    0.502894    0.263209    11.00000    0.03121    0.03717 =
         0.02629   -0.00344    0.00111   -0.00149
O2    4    0.421860    0.531613    0.203239    11.00000    0.03272    0.07299 =
         0.06120    0.00784   -0.01093    0.00639
O3    4    0.522781    0.411089    0.331532    11.00000    0.05336    0.03650 =
         0.05586    0.00829   -0.00762   -0.00588
N3    3    0.460947    0.750000    1.027522    10.50000    0.03109    0.04082 =
         0.04058    0.00000    0.00837    0.00000
H1A   2    0.764507    0.626773    0.093475    11.00000    0.06921
H1B   2    0.718285    0.614905   -0.087575    11.00000    0.08901
H1C   2    0.829027    0.586561   -0.060527    11.00000    0.07207
H1D   2    0.746881    0.517498    0.023302    11.00000    0.09240
H3A   2    0.457021    0.692126    1.095304    11.00000    0.08135
H3B   2    0.524478    0.750000    0.962494    10.50000    0.04150
H3C   2    0.402282    0.750000    0.941488    10.50000    0.21758
HKLF 4

REM  16wangqin_auto_a.res in Pnma
REM R1 =  0.0189 for    1408 Fo > 4sig(Fo)  and  0.0234 for all    1592 data
REM    107 parameters refined using      0 restraints

END

WGHT      0.0182      0.3630

REM Highest difference peak  0.479,  deepest hole -0.346,  1-sigma level  0.079
Q1    1   0.6532  0.7500  0.4110  10.50000  0.05    0.48
Q2    1   0.6392  0.7500  0.1467  10.50000  0.05    0.39
Q3    1   0.8177  0.7500  0.3322  10.50000  0.05    0.30
Q4    1   0.5151  0.2500  0.3920  10.50000  0.05    0.29
Q5    1   0.8437  0.8389  0.5280  11.00000  0.05    0.29
Q6    1   0.5529  0.7500  0.9710  10.50000  0.05    0.28
Q7    1   0.6026  0.3201  0.2525  11.00000  0.05    0.28
Q8    1   0.5993  0.5622  0.4218  11.00000  0.05    0.27
Q9    1   0.8328  0.9111  0.6647  11.00000  0.05    0.26
Q10   1   0.5056  0.7061  1.1046  11.00000  0.05    0.26
;
_shelx_res_checksum              93875
_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 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.811
