# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_chenzhh_230522_auto
_database_code_depnum_ccdc_archive 'CCDC 2375222'
loop_
_audit_author_name
_audit_author_address
'Zhi-hao Chen'
;Sun Yatsen University
China
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H19 B N2 O4'
_chemical_formula_sum            'C13 H19 B N2 O4'
_chemical_formula_weight         278.11
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHONB
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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1742(2)
_cell_length_b                   20.2220(4)
_cell_length_c                   10.1873(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.812(2)
_cell_angle_gamma                90
_cell_volume                     1451.70(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4020
_cell_measurement_theta_min      2.1630
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
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    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9189
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.547
_diffrn_reflns_theta_min         4.373
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -75.00   0.50    0.17    -- -100.00  77.00 -90.00   56
  2  ω    -63.00 -36.00   0.50    0.17    -- -100.00  77.00 -90.00   54
  3  ω    -52.00 -26.00   0.50    0.17    -- -100.00  61.00  30.00   52
  4  ω    -62.00 -27.00   0.50    0.17    -- -100.00  61.00  90.00   70
  5  ω    -60.00 -34.00   0.50    0.17    -- -100.00  61.00  60.00   52
  6  ω    -69.00 -34.00   0.50    0.17    -- -100.00  61.00   0.00   70
  7  ω    -53.00 -27.00   0.50    0.17    -- -100.00  49.00-105.00   52
  8  ω   -112.00 -54.00   0.50    0.17    -- -100.00 125.00  60.00  116
  9  ω   -173.00 -81.00   0.50    0.17    -- -100.00 -49.00 107.00  184
 10  ω   -117.00 -28.00   0.50    0.05    --  -44.84 -49.00 107.00  178
 11  ω     72.00  97.00   0.50    0.05    --   44.84  49.00-105.00   50
 12  ω    111.00 174.00   0.50    0.17    --  105.85  61.00-180.00  126
 13  ω    137.00 169.00   0.50    0.17    --  105.85  49.00-105.00   64
 14  ω    112.00 177.00   0.50    0.17    --  105.85  61.00 150.00  130
 15  ω     34.00 103.00   0.50    0.17    --  105.85 -77.00  60.00  138
 16  ω     34.00  68.00   0.50    0.17    --  105.85 -61.00 120.00   68
 17  ω     44.00  71.00   0.50    0.17    --  105.85 -61.00 150.00   54
 18  ω    -10.00  15.00   0.50    0.05    --   44.84 -49.00 107.00   50
 19  ω     40.00  73.00   0.50    0.17    --  105.85 -61.00 -30.00   66
 20  ω    -31.00  27.00   0.50    0.05    --   44.84 -19.00 -60.00  116
 21  ω     57.00  83.00   0.50    0.05    --   44.84-125.00 -60.00   52
 22  ω     39.00  89.00   0.50    0.17    --  105.85 -94.00 -30.00  100
 23  ω    -29.00  28.00   0.50    0.05    --  -44.84  49.00-105.00  114
;
_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      -0.0356587000
_diffrn_orient_matrix_UB_12      0.0459035000
_diffrn_orient_matrix_UB_13      0.1134508000
_diffrn_orient_matrix_UB_21      0.2143946000
_diffrn_orient_matrix_UB_22      0.0009611000
_diffrn_orient_matrix_UB_23      0.0577677000
_diffrn_orient_matrix_UB_31      0.0236371000
_diffrn_orient_matrix_UB_32      0.0607600000
_diffrn_orient_matrix_UB_33      -0.0866236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2499
_reflns_number_total             2863
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.066
_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)+(0.0685P)²+0.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00D(H00H,H00I), C00F(H00J,H00K), C00H(H00M,
 H00N), C00I(H00O,H00P)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00L)
2.c Idealised Me refined as rotating group:
 C00B(H00E,H00F,H00G), C00K(H00Q,H00R,H00S)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O 0.80580(13) 0.67133(5) 0.64580(9) 0.0234(2) Uani 1 1 d . . . . .
O002 O 1.00767(13) 0.59225(5) 0.56135(10) 0.0256(2) Uani 1 1 d . . . . .
O003 O 0.65905(16) 0.76915(5) 0.63527(11) 0.0309(3) Uani 1 1 d . . . . .
O004 O 1.23713(14) 0.61972(5) 0.44993(12) 0.0325(3) Uani 1 1 d . . . . .
N005 N 0.73568(15) 0.64084(5) 0.41367(11) 0.0197(3) Uani 1 1 d . . . . .
N006 N 1.04939(19) 0.47412(7) 0.83515(13) 0.0340(3) Uani 1 1 d . . . . .
C007 C 0.69699(19) 0.71866(7) 0.58288(14) 0.0223(3) Uani 1 1 d . . . . .
C008 C 0.68600(19) 0.55183(7) 0.60756(14) 0.0221(3) Uani 1 1 d . . . . .
H00A H 0.549792 0.563395 0.583269 0.027 Uiso 1 1 calc R U . . .
H00B H 0.707305 0.511112 0.558485 0.027 Uiso 1 1 calc R U . . .
C009 C 0.62377(19) 0.70019(7) 0.43833(14) 0.0223(3) Uani 1 1 d . . . . .
H00C H 0.486629 0.689708 0.423640 0.027 Uiso 1 1 calc R U . . .
H00D H 0.643778 0.736872 0.378123 0.027 Uiso 1 1 calc R U . . .
C00A C 1.0738(2) 0.62170(7) 0.46353(15) 0.0247(3) Uani 1 1 d . . . . .
C00B C 0.6224(2) 0.59372(7) 0.31717(14) 0.0239(3) Uani 1 1 d . . . . .
H00E H 0.507608 0.580830 0.349958 0.036 Uiso 1 1 calc R U . . .
H00F H 0.698652 0.554310 0.308543 0.036 Uiso 1 1 calc R U . . .
H00G H 0.586554 0.615126 0.229770 0.036 Uiso 1 1 calc R U . . .
C00C C 0.73664(19) 0.53894(7) 0.75620(14) 0.0229(3) Uani 1 1 d . . . . .
C00D C 0.91803(18) 0.65812(7) 0.37002(14) 0.0233(3) Uani 1 1 d . . . . .
H00H H 0.940114 0.706442 0.376116 0.028 Uiso 1 1 calc R U . . .
H00I H 0.914111 0.644032 0.276470 0.028 Uiso 1 1 calc R U . . .
C00E C 0.9105(2) 0.50307(7) 0.80188(14) 0.0255(3) Uani 1 1 d . . . . .
C00F C 0.3795(2) 0.61645(7) 0.94022(15) 0.0269(3) Uani 1 1 d . . . . .
H00J H 0.480158 0.639081 1.004299 0.032 Uiso 1 1 calc R U . . .
H00K H 0.348059 0.574910 0.982669 0.032 Uiso 1 1 calc R U . . .
C00G C 0.6386(2) 0.55992(7) 0.84722(15) 0.0267(3) Uani 1 1 d . . . . .
H00L H 0.686645 0.549292 0.938111 0.032 Uiso 1 1 calc R U . . .
C00H C 0.4571(2) 0.59928(8) 0.81636(16) 0.0315(3) Uani 1 1 d . . . . .
H00M H 0.360735 0.573448 0.754909 0.038 Uiso 1 1 calc R U . . .
H00N H 0.480713 0.640619 0.770070 0.038 Uiso 1 1 calc R U . . .
C00I C 0.2045(2) 0.66024(8) 0.91504(18) 0.0343(4) Uani 1 1 d . . . . .
H00O H 0.100390 0.636743 0.855627 0.041 Uiso 1 1 calc R U . . .
H00P H 0.232876 0.700999 0.868677 0.041 Uiso 1 1 calc R U . . .
B00J B 0.8103(2) 0.61057(7) 0.56408(15) 0.0211(3) Uani 1 1 d . . . . .
C00K C 0.1394(3) 0.67894(11) 1.0437(2) 0.0563(6) Uani 1 1 d . . . . .
H00Q H 0.019676 0.703431 1.022412 0.084 Uiso 1 1 calc R U . . .
H00R H 0.236029 0.706703 1.098303 0.084 Uiso 1 1 calc R U . . .
H00S H 0.120592 0.638749 1.093357 0.084 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
O001 C007 1.3224(17) . ?
O001 B00J 1.4879(17) . ?
O002 C00A 1.3231(18) . ?
O002 B00J 1.4688(17) . ?
O003 C007 1.2065(17) . ?
O004 C00A 1.2059(18) . ?
N005 C009 1.4912(17) . ?
N005 C00B 1.4952(17) . ?
N005 C00D 1.4999(17) . ?
N005 B00J 1.6436(19) . ?
N006 C00E 1.151(2) . ?
C007 C009 1.5145(19) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C00C 1.512(2) . ?
C008 B00J 1.597(2) . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C00A C00D 1.516(2) . ?
C00B H00E 0.9800 . ?
C00B H00F 0.9800 . ?
C00B H00G 0.9800 . ?
C00C C00E 1.442(2) . ?
C00C C00G 1.334(2) . ?
C00D H00H 0.9900 . ?
C00D H00I 0.9900 . ?
C00F H00J 0.9900 . ?
C00F H00K 0.9900 . ?
C00F C00H 1.512(2) . ?
C00F C00I 1.519(2) . ?
C00G H00L 0.9500 . ?
C00G C00H 1.508(2) . ?
C00H H00M 0.9900 . ?
C00H H00N 0.9900 . ?
C00I H00O 0.9900 . ?
C00I H00P 0.9900 . ?
C00I C00K 1.519(3) . ?
C00K H00Q 0.9800 . ?
C00K H00R 0.9800 . ?
C00K H00S 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
C007 O001 B00J 113.53(11) . . ?
C00A O002 B00J 112.58(11) . . ?
C009 N005 C00B 112.35(10) . . ?
C009 N005 C00D 112.93(10) . . ?
C009 N005 B00J 103.55(10) . . ?
C00B N005 C00D 110.51(10) . . ?
C00B N005 B00J 114.68(10) . . ?
C00D N005 B00J 102.32(10) . . ?
O001 C007 C009 111.00(11) . . ?
O003 C007 O001 124.03(13) . . ?
O003 C007 C009 124.96(13) . . ?
H00A C008 H00B 108.0 . . ?
C00C C008 H00A 109.4 . . ?
C00C C008 H00B 109.4 . . ?
C00C C008 B00J 111.36(11) . . ?
B00J C008 H00A 109.4 . . ?
B00J C008 H00B 109.4 . . ?
N005 C009 C007 105.24(10) . . ?
N005 C009 H00C 110.7 . . ?
N005 C009 H00D 110.7 . . ?
C007 C009 H00C 110.7 . . ?
C007 C009 H00D 110.7 . . ?
H00C C009 H00D 108.8 . . ?
O002 C00A C00D 111.44(11) . . ?
O004 C00A O002 124.41(13) . . ?
O004 C00A C00D 124.15(13) . . ?
N005 C00B H00E 109.5 . . ?
N005 C00B H00F 109.5 . . ?
N005 C00B H00G 109.5 . . ?
H00E C00B H00F 109.5 . . ?
H00E C00B H00G 109.5 . . ?
H00F C00B H00G 109.5 . . ?
C00E C00C C008 116.14(12) . . ?
C00G C00C C008 125.62(13) . . ?
C00G C00C C00E 118.19(13) . . ?
N005 C00D C00A 106.36(11) . . ?
N005 C00D H00H 110.5 . . ?
N005 C00D H00I 110.5 . . ?
C00A C00D H00H 110.5 . . ?
C00A C00D H00I 110.5 . . ?
H00H C00D H00I 108.6 . . ?
N006 C00E C00C 178.34(16) . . ?
H00J C00F H00K 107.6 . . ?
C00H C00F H00J 108.6 . . ?
C00H C00F H00K 108.6 . . ?
C00H C00F C00I 114.52(13) . . ?
C00I C00F H00J 108.6 . . ?
C00I C00F H00K 108.6 . . ?
C00C C00G H00L 117.6 . . ?
C00C C00G C00H 124.76(13) . . ?
C00H C00G H00L 117.6 . . ?
C00F C00H H00M 109.1 . . ?
C00F C00H H00N 109.1 . . ?
C00G C00H C00F 112.70(13) . . ?
C00G C00H H00M 109.1 . . ?
C00G C00H H00N 109.1 . . ?
H00M C00H H00N 107.8 . . ?
C00F C00I H00O 109.2 . . ?
C00F C00I H00P 109.2 . . ?
C00F C00I C00K 112.18(15) . . ?
H00O C00I H00P 107.9 . . ?
C00K C00I H00O 109.2 . . ?
C00K C00I H00P 109.2 . . ?
O001 B00J N005 100.17(10) . . ?
O001 B00J C008 112.77(11) . . ?
O002 B00J O001 109.95(11) . . ?
O002 B00J N005 102.89(10) . . ?
O002 B00J C008 114.08(11) . . ?
C008 B00J N005 115.74(11) . . ?
C00I C00K H00Q 109.5 . . ?
C00I C00K H00R 109.5 . . ?
C00I C00K H00S 109.5 . . ?
H00Q C00K H00R 109.5 . . ?
H00Q C00K H00S 109.5 . . ?
H00R C00K H00S 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
O001 C007 C009 N005 -11.54(14) . . . . ?
O002 C00A C00D N005 -6.57(15) . . . . ?
O003 C007 C009 N005 169.77(13) . . . . ?
O004 C00A C00D N005 173.17(13) . . . . ?
C007 O001 B00J O002 127.17(12) . . . . ?
C007 O001 B00J N005 19.34(13) . . . . ?
C007 O001 B00J C008 -104.28(13) . . . . ?
C008 C00C C00G C00H 1.2(2) . . . . ?
C009 N005 C00D C00A 127.01(12) . . . . ?
C009 N005 B00J O001 -24.73(12) . . . . ?
C009 N005 B00J O002 -138.10(10) . . . . ?
C009 N005 B00J C008 96.81(13) . . . . ?
C00A O002 B00J O001 -87.83(14) . . . . ?
C00A O002 B00J N005 18.17(14) . . . . ?
C00A O002 B00J C008 144.34(12) . . . . ?
C00B N005 C009 C007 146.39(11) . . . . ?
C00B N005 C00D C00A -106.19(12) . . . . ?
C00B N005 B00J O001 -147.48(10) . . . . ?
C00B N005 B00J O002 99.14(12) . . . . ?
C00B N005 B00J C008 -25.95(16) . . . . ?
C00C C008 B00J O001 -51.67(15) . . . . ?
C00C C008 B00J O002 74.69(15) . . . . ?
C00C C008 B00J N005 -166.19(11) . . . . ?
C00C C00G C00H C00F -179.50(14) . . . . ?
C00D N005 C009 C007 -87.79(13) . . . . ?
C00D N005 B00J O001 92.84(11) . . . . ?
C00D N005 B00J O002 -20.53(12) . . . . ?
C00D N005 B00J C008 -145.62(11) . . . . ?
C00E C00C C00G C00H 178.57(14) . . . . ?
C00H C00F C00I C00K -176.85(16) . . . . ?
C00I C00F C00H C00G 175.85(13) . . . . ?
B00J O001 C007 O003 172.43(13) . . . . ?
B00J O001 C007 C009 -6.27(15) . . . . ?
B00J O002 C00A O004 171.94(14) . . . . ?
B00J O002 C00A C00D -8.32(16) . . . . ?
B00J N005 C009 C007 22.10(12) . . . . ?
B00J N005 C00D C00A 16.35(13) . . . . ?
B00J C008 C00C C00E -76.80(15) . . . . ?
B00J C008 C00C C00G 100.57(16) . . . . ?

_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 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.475
