# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_abaf6-2
_database_code_depnum_ccdc_archive 'CCDC 2049585'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Bai'
;Fujian institute of research on the structure of matter, CAS
China
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As B F O4, H4 N'
_chemical_formula_sum            'As B F H4 N O4'
_chemical_formula_weight         186.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'As B O F N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As -1.3047 0.8170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   4.4453(6)
_cell_length_b                   8.1098(10)
_cell_length_c                   12.7463(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     459.51(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.2000
_cell_measurement_theta_min      6.0140
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    6.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1387
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3649
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         62.219
_diffrn_reflns_theta_min         6.037
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  89.00   0.50    0.08    --   70.78  77.00 120.00   78
  2  ω    115.00 142.00   0.50    0.08    --   70.78  77.00 120.00   54
  3  ω     47.00  96.00   0.50    0.08    --   70.78  77.00 -30.00   98
  4  ω     47.00 115.00   0.50    0.08    --   70.78  77.00 -90.00  136
  5  ω     47.00 119.00   0.50    0.08    --   70.78  77.00-120.00  144
  6  ω    104.00 130.00   0.50    0.08    --   70.78  77.00-150.00   52
  7  ω     96.00 140.00   0.50    0.08    --   70.78  77.00-180.00   88
  8  ω     47.00  88.00   0.50    0.08    --   70.78  77.00-180.00   82
  9  ω     49.00  82.00   0.50    0.08    --   70.78  77.00-150.00   66
 10  ω    109.00 134.00   0.50    0.08    --   70.78  77.00   0.00   50
 11  ω     92.00 134.00   0.50    0.08    --   70.78  77.00  30.00   84
 12  ω     99.00 142.00   0.50    0.08    --   70.78  77.00  60.00   86
 13  ω     47.00  84.00   0.50    0.08    --   70.78  77.00  30.00   74
 14  ω     47.00  81.00   0.50    0.08    --   70.78  77.00   0.00   68
 15  ω    107.00 143.00   0.50    0.08    --   70.78  77.00 -30.00   72
 16  ω     47.00  78.00   0.50    0.08    --   70.78  77.00  60.00   62
 17  ω     47.00  83.00   0.50    0.08    --   70.78  77.00  90.00   72
 18  ω     50.00  85.00   0.50    0.08    --   70.78  71.00 149.89   70
 19  ω     51.00 141.00   0.50    0.08    --   70.78  77.00 150.00  180
 20  ω     57.00  99.00   0.50    0.08    --   70.78  57.00 -30.00   84
 21  ω    107.00 134.00   0.50    0.08    --   70.78  57.00 -30.00   54
 22  ω    114.00 140.00   0.50    0.08    --   70.78  45.00 -94.00   52
 23  ω     60.00  86.00   0.50    0.08    --   70.78  45.00 -94.00   52
 24  ω      8.00  47.00   0.50    0.08    --   70.78 -45.00 115.00   78
 25  ω      0.00  52.00   0.50    0.08    --   70.78 -57.00  90.00  104
 26  ω     20.00 104.00   0.50    0.08    --   70.78-125.00 120.00  168
 27  ω     60.00 108.00   0.50    0.08    --   70.78-125.00 -90.00   96
 28  ω    -60.00  13.00   0.50    0.05    --   -2.81 -57.00-120.00  146
 29  ω    -75.00 -47.00   0.50    0.05    --   -2.81 -38.00  30.00   56
 30  ω    -42.00 -16.00   0.50    0.05    --   -2.81 -38.00  30.00   52
 31  ω    -65.00 -39.00   0.50    0.05    --   -2.81 -45.00 115.00   52
 32  ω   -126.00 -92.00   0.50    0.08    --  -76.40 -45.00 115.00   68
 33  ω    -54.00 -28.00   0.50    0.08    --  -76.40  77.00  60.00   52
 34  ω    -65.00 -14.00   0.50    0.08    --  -76.40  57.00  30.00  102
 35  ω    -98.00 -61.00   0.50    0.08    --  -76.40  77.00  60.00   74
 36  ω    -62.00  -5.00   0.50    0.08    --  -76.40  57.00 -30.00  114
 37  ω      1.00  68.00   0.50    0.05    --   -2.81  57.00-180.00  134
 38  ω    -13.00  20.00   0.50    0.05    --   -2.81  45.00 -94.00   66
 39  ω    -60.00  -4.00   0.50    0.08    --  -76.40  57.00-180.00  112
 40  ω    -51.00 -26.00   0.50    0.08    --  -76.40  45.00 -94.00   50
 41  ω    -65.00 -10.00   0.50    0.08    --  -76.40  77.00 -90.00  110
 42  ω   -100.00 -70.00   0.50    0.08    --  -76.40  77.00 -90.00   60
;
_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      0.2240153500
_diffrn_orient_matrix_UB_12      -0.0645733500
_diffrn_orient_matrix_UB_13      -0.0570273000
_diffrn_orient_matrix_UB_21      -0.1571599000
_diffrn_orient_matrix_UB_22      -0.1400144000
_diffrn_orient_matrix_UB_23      -0.0106531000
_diffrn_orient_matrix_UB_31      -0.1257433500
_diffrn_orient_matrix_UB_32      0.0592054500
_diffrn_orient_matrix_UB_33      -0.0875682000
_diffrn_oxdiff_digest_frames     
;
01472c31066842c4bd022521fb0bc9d60703552600d
;
_diffrn_oxdiff_digest_hkl        
;
01e1f19722a719c64ddb075bd860959445f1d3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.847
_reflns_number_gt                950
_reflns_number_total             981
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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         1.757
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.352
_refine_ls_abs_structure_details 
;
 Flack x determined using 410 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         981
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.153
_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)+(0.1099P)²+6.7729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
2.a Riding coordinates:
 N1(H1A), N1(H1B,H1C,H1D)
;
_atom_sites_solution_hydrogens   difmap
_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
As1 As 0.5904(6) 0.51706(15) 0.6405(3) 0.0122(5) Uani 1 1 d . . . . .
F1 F 0.714(2) 0.8255(14) 0.4598(8) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.813(2) 0.8722(15) 0.6377(9) 0.017(2) Uani 1 1 d . . . . .
O3 O 0.424(3) 0.6900(16) 0.5907(9) 0.023(2) Uani 1 1 d . . . . .
N1 N 0.181(3) 0.651(2) 0.3622(12) 0.024(3) Uani 1 1 d . . . . .
H1A H 0.195069 0.655886 0.292579 0.029 Uiso 1 1 d R . . . .
H1B H 0.014379 0.596656 0.379829 0.029 Uiso 1 1 d R . . . .
H1C H 0.340409 0.599116 0.388129 0.029 Uiso 1 1 d R . . . .
H1D H 0.172639 0.752926 0.388129 0.029 Uiso 1 1 d R . . . .
O0AA O 0.360(3) 0.9717(13) 0.5481(11) 0.019(2) Uani 1 1 d . . . . .
B1 B 0.580(3) 0.838(2) 0.5585(14) 0.018(3) Uani 1 1 d . . . . .
O4 O 0.705(3) 0.5315(16) 0.7617(12) 0.026(3) Uani 1 1 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
As1 O2 1.704(12) 3_445 ?
As1 O3 1.708(12) . ?
As1 O0AA 1.720(13) 3_545 ?
As1 O4 1.630(14) . ?
F1 B1 1.396(18) . ?
O2 B1 1.472(19) . ?
O3 B1 1.45(2) . ?
O0AA B1 1.464(19) . ?

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
O2 As1 O3 104.2(6) 3_445 . ?
O2 As1 O0AA 110.0(6) 3_445 3_545 ?
O3 As1 O0AA 102.9(6) . 3_545 ?
O4 As1 O2 107.2(6) . 3_445 ?
O4 As1 O3 115.4(7) . . ?
O4 As1 O0AA 116.5(7) . 3_545 ?
B1 O2 As1 130.7(11) . 3 ?
B1 O3 As1 125.5(10) . . ?
B1 O0AA As1 124.1(11) . 3_455 ?
F1 B1 O2 109.4(12) . . ?
F1 B1 O3 113.4(13) . . ?
F1 B1 O0AA 104.9(14) . . ?
O3 B1 O2 107.3(13) . . ?
O3 B1 O0AA 108.7(12) . . ?
O0AA B1 O2 113.2(13) . . ?

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
As1 O2 B1 F1 50.5(19) 3 . . . ?
As1 O2 B1 O3 173.9(9) 3 . . . ?
As1 O2 B1 O0AA -66.1(17) 3 . . . ?
As1 O3 B1 F1 79.2(15) . . . . ?
As1 O3 B1 O2 -41.8(16) . . . . ?
As1 O3 B1 O0AA -164.6(11) . . . . ?
As1 O0AA B1 F1 169.1(10) 3_455 . . . ?
As1 O0AA B1 O2 -71.6(16) 3_455 . . . ?
As1 O0AA B1 O3 47.5(17) 3_455 . . . ?
O2 As1 O3 B1 -167.7(12) 3_445 . . . ?
O0AA As1 O3 B1 -52.9(13) 3_545 . . . ?
O4 As1 O3 B1 75.0(13) . . . . ?


_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 4.723
_oxdiff_exptl_absorpt_empirical_full_min 0.266
