# 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_2019-mm04
_database_code_depnum_ccdc_archive 'CCDC 2013193'
loop_
_audit_author_name
_audit_author_address
'Marta Meazza'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2020-06-30 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
"methyl 4-(5,5-difluoro-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-10-yl)-2-methylene-3-phenylpentanoate"
_chemical_formula_moiety         'C22 H21 B F2 N2 O2'
_chemical_formula_sum            'C22 H21 B F2 N2 O2'
_chemical_formula_weight         394.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H21BF2N2O2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   12.6493(2)
_cell_length_b                   9.2440(2)
_cell_length_c                   18.0005(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2104.80(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7850
_cell_measurement_theta_min      3.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             824
_exptl_crystal_preparation       'crystallization from chloroform'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28599
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.735
_diffrn_reflns_theta_min         3.159
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  37.00   1.00   10.00    --  -19.00 -19.00  30.00   74
  2  ω    -93.00  10.00   1.00   10.00    --  -19.00 -38.00 -60.00  103
  3  ω    -35.00  11.00   1.00   10.00    --  -19.00  38.00   0.00   46
  4  ω     17.00  69.00   1.00   10.00    --  -19.00  38.00   0.00   52
  5  ω    -45.00   7.00   1.00   10.00    --  -19.00  38.00-180.00   52
  6  ω     10.00  49.00   1.00   10.00    --  -19.00  38.00-180.00   39
  7  ω    -42.00  69.00   1.00   10.00    --  -19.00  38.00 -90.00  111
  8  ω    -34.00   0.00   1.00   10.00    --  -19.00  38.00 -30.00   34
  9  ω    -92.00 -43.00   1.00   10.00    --  -19.00 -19.00  30.00   49
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0353772000
_diffrn_orient_matrix_UB_12      0.0310350000
_diffrn_orient_matrix_UB_13      0.0261044000
_diffrn_orient_matrix_UB_21      -0.0233466000
_diffrn_orient_matrix_UB_22      0.0688045000
_diffrn_orient_matrix_UB_23      -0.0059405000
_diffrn_orient_matrix_UB_31      -0.0366745000
_diffrn_orient_matrix_UB_32      -0.0137226000
_diffrn_orient_matrix_UB_33      0.0289461000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                5151
_reflns_number_total             6184
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_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         0.330
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1897 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6184
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.090
_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)+(0.0910P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C1(H1), C5(H5), C2(H2), C6(H6), C17(H17), C21(H21), C18(H18),
 C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C00L(H00A,H00B,H00C)
;
_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
O2 O 0.82059(16) 0.4162(3) 0.62384(13) 0.0705(6) Uani 1 1 d . . . . .
F1 F 0.5489(2) 0.8940(4) 0.25003(15) 0.1114(9) Uani 1 1 d . . . . .
O1 O 0.72643(16) 0.3224(2) 0.71550(11) 0.0642(5) Uani 1 1 d . . . . .
F2 F 0.6244(2) 1.0046(3) 0.34890(19) 0.1109(9) Uani 1 1 d . . . . .
C15 C 0.7367(2) 0.3939(3) 0.65201(14) 0.0456(5) Uani 1 1 d . . . . .
C10 C 0.5560(2) 0.5227(3) 0.49433(14) 0.0482(5) Uani 1 1 d . . . . .
H10 H 0.488595 0.540875 0.521793 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5645(2) 0.6380(3) 0.43456(13) 0.0464(5) Uani 1 1 d . . . . .
N1 N 0.4830(2) 0.8421(3) 0.37273(15) 0.0635(6) Uani 1 1 d . . . . .
C8 C 0.6517(2) 0.6454(3) 0.38597(15) 0.0545(6) Uani 1 1 d . . . . .
N2 N 0.6560(2) 0.7519(3) 0.33135(13) 0.0630(6) Uani 1 1 d . . . . .
C12 C 0.64745(19) 0.5369(3) 0.55153(13) 0.0445(5) Uani 1 1 d . . . . .
H12 H 0.714334 0.508032 0.525902 0.053 Uiso 1 1 calc R . . . .
C4 C 0.4815(2) 0.7349(3) 0.42739(14) 0.0500(5) Uani 1 1 d . . . . .
C13 C 0.6338(2) 0.4381(3) 0.61870(13) 0.0485(5) Uani 1 1 d . . . . .
C11 C 0.5482(3) 0.3709(3) 0.46103(19) 0.0643(7) Uani 1 1 d . . . . .
H11A H 0.490358 0.368074 0.424869 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.534504 0.300753 0.500675 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.614867 0.346696 0.436190 0.096 Uiso 1 1 calc GR . . . .
C7 C 0.7426(3) 0.5594(4) 0.37727(19) 0.0687(8) Uani 1 1 d . . . . .
H7 H 0.761153 0.478016 0.406765 0.082 Uiso 1 1 calc R . . . .
C3 C 0.3844(2) 0.7482(4) 0.46592(19) 0.0629(7) Uani 1 1 d . . . . .
H3 H 0.361439 0.690148 0.506381 0.075 Uiso 1 1 calc R . . . .
C16 C 0.6611(2) 0.6933(3) 0.57827(14) 0.0498(5) Uani 1 1 d . . . . .
C1 C 0.3924(3) 0.9151(4) 0.3776(3) 0.0854(11) Uani 1 1 d . . . . .
H1 H 0.373589 0.994056 0.346468 0.103 Uiso 1 1 calc R . . . .
C5 C 0.7451(3) 0.7304(5) 0.2918(2) 0.0821(11) Uani 1 1 d . . . . .
H5 H 0.766793 0.788291 0.250914 0.099 Uiso 1 1 calc R . . . .
C2 C 0.3294(3) 0.8609(5) 0.4339(3) 0.0840(11) Uani 1 1 d . . . . .
H2 H 0.261306 0.894755 0.447763 0.101 Uiso 1 1 calc R . . . .
C00L C 0.8236(3) 0.2741(5) 0.7503(2) 0.0882(12) Uani 1 1 d . . . . .
H00A H 0.860899 0.208024 0.716779 0.132 Uiso 1 1 calc GR . . . .
H00B H 0.806972 0.223723 0.796798 0.132 Uiso 1 1 calc GR . . . .
H00C H 0.868619 0.357856 0.760985 0.132 Uiso 1 1 calc GR . . . .
C14 C 0.5443(3) 0.3923(4) 0.6476(2) 0.0750(9) Uani 1 1 d . . . . .
C6 C 0.8001(3) 0.6137(5) 0.3185(2) 0.0854(11) Uani 1 1 d . . . . .
H6 H 0.865272 0.577371 0.300040 0.102 Uiso 1 1 calc R . . . .
C17 C 0.7558(3) 0.7626(4) 0.5655(2) 0.0726(8) Uani 1 1 d . . . . .
H17 H 0.811604 0.713260 0.540872 0.087 Uiso 1 1 calc R . . . .
C21 C 0.5806(3) 0.7649(4) 0.61425(19) 0.0753(9) Uani 1 1 d . . . . .
H21 H 0.515893 0.716223 0.624040 0.090 Uiso 1 1 calc R . . . .
B1 B 0.5796(3) 0.8785(4) 0.3233(2) 0.0705(10) Uani 1 1 d . . . . .
C18 C 0.7696(5) 0.9044(6) 0.5887(3) 0.117(2) Uani 1 1 d . . . . .
H18 H 0.834867 0.952572 0.580563 0.140 Uiso 1 1 calc R . . . .
C20 C 0.5930(5) 0.9043(5) 0.6358(3) 0.1073(17) Uani 1 1 d . . . . .
H20 H 0.535696 0.952694 0.659261 0.129 Uiso 1 1 calc R . . . .
C19 C 0.6849(7) 0.9768(5) 0.6248(3) 0.129(3) Uani 1 1 d . . . . .
H19 H 0.692551 1.074046 0.640995 0.155 Uiso 1 1 calc R . . . .
H14A H 0.542(3) 0.326(5) 0.685(3) 0.088(12) Uiso 1 1 d . . . . .
H14B H 0.473(3) 0.415(4) 0.631(2) 0.077(11) Uiso 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
O2 C15 1.194(3) . ?
F1 B1 1.383(4) . ?
O1 C15 1.326(3) . ?
O1 C00L 1.451(4) . ?
F2 B1 1.375(5) . ?
C15 C13 1.490(3) . ?
C10 H10 1.0000 . ?
C10 C9 1.518(3) . ?
C10 C12 1.554(3) . ?
C10 C11 1.529(4) . ?
C9 C8 1.409(4) . ?
C9 C4 1.387(4) . ?
N1 C4 1.396(3) . ?
N1 C1 1.333(5) . ?
N1 B1 1.548(5) . ?
C8 N2 1.393(4) . ?
C8 C7 1.407(5) . ?
N2 C5 1.348(5) . ?
N2 B1 1.525(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.525(3) . ?
C12 C16 1.534(4) . ?
C4 C3 1.415(4) . ?
C13 C14 1.316(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(5) . ?
C16 C17 1.378(4) . ?
C16 C21 1.376(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(7) . ?
C2 H2 0.9500 . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00L H00C 0.9800 . ?
C14 H14A 0.92(5) . ?
C14 H14B 0.98(4) . ?
C6 H6 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.355(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.420(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.357(10) . ?
C19 H19 0.9500 . ?

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
C15 O1 C00L 116.3(2) . . ?
O2 C15 O1 122.6(2) . . ?
O2 C15 C13 123.9(2) . . ?
O1 C15 C13 113.4(2) . . ?
C9 C10 H10 107.0 . . ?
C9 C10 C12 110.94(19) . . ?
C9 C10 C11 111.8(2) . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C11 C10 C12 112.7(2) . . ?
C8 C9 C10 122.0(2) . . ?
C4 C9 C10 117.7(2) . . ?
C4 C9 C8 120.2(2) . . ?
C4 N1 B1 124.8(3) . . ?
C1 N1 C4 107.5(3) . . ?
C1 N1 B1 127.3(3) . . ?
N2 C8 C9 120.2(3) . . ?
N2 C8 C7 106.8(3) . . ?
C7 C8 C9 132.9(3) . . ?
C8 N2 B1 125.8(3) . . ?
C5 N2 C8 107.6(3) . . ?
C5 N2 B1 126.4(3) . . ?
C10 C12 H12 107.5 . . ?
C13 C12 C10 112.98(19) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C16 109.2(2) . . ?
C16 C12 C10 111.80(18) . . ?
C16 C12 H12 107.5 . . ?
C9 C4 N1 120.9(3) . . ?
C9 C4 C3 131.9(2) . . ?
N1 C4 C3 107.2(2) . . ?
C15 C13 C12 112.6(2) . . ?
C14 C13 C15 120.3(2) . . ?
C14 C13 C12 127.1(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C7 H7 125.9 . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 H7 125.9 . . ?
C4 C3 H3 126.3 . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 H3 126.3 . . ?
C17 C16 C12 118.9(3) . . ?
C21 C16 C12 121.2(3) . . ?
C21 C16 C17 119.9(3) . . ?
N1 C1 H1 124.5 . . ?
N1 C1 C2 111.1(3) . . ?
C2 C1 H1 124.5 . . ?
N2 C5 H5 124.6 . . ?
N2 C5 C6 110.8(3) . . ?
C6 C5 H5 124.6 . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
O1 C00L H00A 109.5 . . ?
O1 C00L H00B 109.5 . . ?
O1 C00L H00C 109.5 . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
C13 C14 H14A 122(3) . . ?
C13 C14 H14B 127(2) . . ?
H14A C14 H14B 110(4) . . ?
C7 C6 H6 126.6 . . ?
C5 C6 C7 106.7(4) . . ?
C5 C6 H6 126.6 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
F1 B1 N1 110.5(3) . . ?
F1 B1 N2 110.3(4) . . ?
F2 B1 F1 110.3(3) . . ?
F2 B1 N1 108.5(4) . . ?
F2 B1 N2 110.9(3) . . ?
N2 B1 N1 106.2(2) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C21 C20 H20 119.1 . . ?
C21 C20 C19 121.8(5) . . ?
C19 C20 H20 119.1 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 H19 120.6 . . ?

_olex2_date_sample_completion    2019-12-11
_olex2_date_sample_data_collection 2019-12-11
_olex2_date_sample_submission    2019-12-11
_olex2_submission_original_sample_id mm-8943-36
_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 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.495
