# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_mi22013
_database_code_depnum_ccdc_archive 'CCDC 2287754'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2023-01-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H23 B2 I N5, I'
_chemical_formula_sum            'C12 H23 B2 I2 N5'
_chemical_formula_weight         512.77
_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 0.0088 0.0039 '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 0.0041 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0155 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0845 3.5586 '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                   10.2464(16)
_cell_length_b                   14.259(2)
_cell_length_c                   13.0316(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.321(4)
_cell_angle_gamma                90
_cell_volume                     1852.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    10.039
_exptl_absorpt_correction_T_max  0.4337
_exptl_absorpt_correction_T_min  0.1669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.3848.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method 
'The material was recrystallised from Difluorobenzene by slow cooling'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6651
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        31.662
_diffrn_reflns_theta_max         31.662
_diffrn_reflns_theta_min         2.990
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0402
_diffrn_source                   Synchrotron
_diffrn_source_current           0.0
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_power             0.0
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_diffrn_source_voltage           0.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1306
_reflns_number_total             1936
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      0.978
_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)+(0.1510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2213
_refine_special_details          
;
Data were collected using synchrotron radiation and the resolution was cut at 1 Å due to rising values of R(merge) at higher resolution.  H atoms were added using Olex2's HADD routine.


#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.50 Ang-1

Discussed above

#===============================================================================
051_ALERT_1_B Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       7.24 %
342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.02286 Ang.

This is typical of synchrotron data

#===============================================================================
029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low .      0.968 Why?
088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.73 Note

Only 3 runs used due to crystal decay

250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note
358_ALERT_3_C Short  (X,Y,Z)-B-H Distance  B1       - H1A            1.00 Ang.
911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.505         64 Report
971_ALERT_2_C Check Calcd Resid. Dens.  1.19Ang From I1              1.80 eA-3

Noted. RIGU used.

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B2-H2A = B1-H1A
 1 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_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
I1 I 1.01908(13) 0.74447(7) 0.38194(10) 0.0668(7) Uani 1 1 d . . . . .
N1 N 0.8059(15) 0.6631(8) 0.6065(10) 0.055(3) Uani 1 1 d . . . . .
N2 N 0.9303(15) 0.6633(9) 0.5891(10) 0.055(3) Uani 1 1 d . . . . .
N3 N 0.7875(13) 0.8331(8) 0.5769(9) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.9197(14) 0.8341(8) 0.5750(10) 0.049(3) Uani 1 1 d . . . . .
N5 N 0.5985(12) 0.7246(8) 0.4666(9) 0.044(3) Uani 1 1 d . . . . .
C1 C 0.988(2) 0.5785(13) 0.6160(14) 0.071(5) Uani 1 1 d . . . . .
H1 H 1.074501 0.560005 0.609908 0.085 Uiso 1 1 calc R U . . .
C2 C 0.901(2) 0.5255(14) 0.6524(13) 0.073(5) Uani 1 1 d . . . . .
H2 H 0.916471 0.463047 0.677630 0.088 Uiso 1 1 calc R U . . .
C3 C 0.780(2) 0.5789(10) 0.6473(12) 0.061(4) Uani 1 1 d . . . . .
H3 H 0.700453 0.559803 0.667488 0.073 Uiso 1 1 calc R U . . .
C4 C 0.9681(18) 0.9220(11) 0.5929(12) 0.049(4) Uani 1 1 d . . . . .
H4 H 1.057677 0.941360 0.595941 0.059 Uiso 1 1 calc R U . . .
C5 C 0.8666(17) 0.9773(11) 0.6056(11) 0.051(4) Uani 1 1 d . . . . .
H5 H 0.871086 1.043015 0.617929 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7537(19) 0.9208(10) 0.5973(13) 0.054(4) Uani 1 1 d . . . . .
H6 H 0.667972 0.940898 0.604832 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5220(15) 0.8146(10) 0.4377(11) 0.048(4) Uani 1 1 d . . . . .
H7A H 0.582572 0.860700 0.415817 0.057 Uiso 1 1 calc R U . . .
H7B H 0.497945 0.839627 0.501805 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3913(16) 0.8078(11) 0.3484(12) 0.059(5) Uani 1 1 d . . . . .
H8A H 0.411693 0.777895 0.286234 0.088 Uiso 1 1 calc R U . . .
H8B H 0.355683 0.870892 0.329851 0.088 Uiso 1 1 calc R U . . .
H8C H 0.324420 0.770312 0.373152 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6640(16) 0.7009(11) 0.3754(11) 0.049(4) Uani 1 1 d . . . . .
H9A H 0.598088 0.714166 0.308528 0.059 Uiso 1 1 calc R U . . .
H9B H 0.740554 0.744179 0.379079 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7148(16) 0.6014(10) 0.3699(11) 0.049(4) Uani 1 1 d . . . . .
H10A H 0.758242 0.596057 0.310555 0.074 Uiso 1 1 calc R U . . .
H10B H 0.639212 0.557624 0.359832 0.074 Uiso 1 1 calc R U . . .
H10C H 0.779651 0.586433 0.435684 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5036(16) 0.6422(10) 0.4738(12) 0.053(4) Uani 1 1 d . . . . .
H11A H 0.558054 0.585047 0.494635 0.064 Uiso 1 1 calc R U . . .
H11B H 0.445298 0.630978 0.403009 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4134(18) 0.6582(12) 0.5534(14) 0.072(5) Uani 1 1 d . . . . .
H12A H 0.335171 0.616693 0.535573 0.107 Uiso 1 1 calc R U . . .
H12B H 0.383508 0.723605 0.549716 0.107 Uiso 1 1 calc R U . . .
H12C H 0.464777 0.644178 0.624953 0.107 Uiso 1 1 calc R U . . .
B1 B 0.708(2) 0.7418(12) 0.5757(15) 0.045(4) Uani 1 1 d D . . . .
H1A H 0.644(11) 0.759(8) 0.620(9) 0.053 Uiso 1 1 d D U . . .
B2 B 0.999(2) 0.7484(13) 0.5585(18) 0.061(5) Uani 1 1 d D . . . .
H2A H 1.097(5) 0.750(9) 0.596(11) 0.074 Uiso 1 1 d D U . . .
I2 I 0.62457(11) 1.05842(7) 0.33373(8) 0.0556(6) 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
I1 B2 2.36(2) . ?
N1 N2 1.345(17) . ?
N1 C3 1.364(19) . ?
N1 B1 1.50(2) . ?
N2 C1 1.35(2) . ?
N2 B2 1.50(2) . ?
N3 N4 1.360(16) . ?
N3 C6 1.341(19) . ?
N3 B1 1.53(2) . ?
N4 C4 1.348(19) . ?
N4 B2 1.51(2) . ?
N5 C7 1.506(18) . ?
N5 C9 1.531(18) . ?
N5 C11 1.541(18) . ?
N5 B1 1.62(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.33(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.45(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.35(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.56(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.52(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.56(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1 H1A 1.00(2) . ?
B2 H2A 1.01(2) . ?

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
N2 N1 C3 110.3(15) . . ?
N2 N1 B1 123.7(13) . . ?
C3 N1 B1 125.8(17) . . ?
N1 N2 C1 109.0(15) . . ?
N1 N2 B2 124.5(14) . . ?
C1 N2 B2 126.0(17) . . ?
N4 N3 B1 122.5(13) . . ?
C6 N3 N4 107.3(13) . . ?
C6 N3 B1 129.3(16) . . ?
N3 N4 B2 124.4(14) . . ?
C4 N4 N3 109.6(13) . . ?
C4 N4 B2 126.0(16) . . ?
C7 N5 C9 106.9(11) . . ?
C7 N5 C11 111.4(12) . . ?
C7 N5 B1 107.9(11) . . ?
C9 N5 C11 106.0(11) . . ?
C9 N5 B1 112.1(12) . . ?
C11 N5 B1 112.5(11) . . ?
N2 C1 H1 125.8 . . ?
C2 C1 N2 108.3(19) . . ?
C2 C1 H1 125.8 . . ?
C1 C2 H2 125.7 . . ?
C1 C2 C3 108.7(18) . . ?
C3 C2 H2 125.7 . . ?
N1 C3 C2 103.8(18) . . ?
N1 C3 H3 128.1 . . ?
C2 C3 H3 128.1 . . ?
N4 C4 H4 126.2 . . ?
C5 C4 N4 107.5(15) . . ?
C5 C4 H4 126.2 . . ?
C4 C5 H5 126.2 . . ?
C4 C5 C6 107.7(15) . . ?
C6 C5 H5 126.2 . . ?
N3 C6 C5 107.8(16) . . ?
N3 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
N5 C7 H7A 108.2 . . ?
N5 C7 H7B 108.2 . . ?
N5 C7 C8 116.2(11) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9A 108.0 . . ?
N5 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 N5 117.3(12) . . ?
C10 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 108.7 . . ?
N5 C11 H11B 108.7 . . ?
N5 C11 C12 114.2(13) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 B1 N3 108.3(15) . . ?
N1 B1 N5 114.1(13) . . ?
N1 B1 H1A 121(8) . . ?
N3 B1 N5 113.4(13) . . ?
N3 B1 H1A 102(8) . . ?
N5 B1 H1A 97(9) . . ?
I1 B2 H2A 100(9) . . ?
N2 B2 I1 113.0(12) . . ?
N2 B2 N4 108.4(18) . . ?
N2 B2 H2A 111(8) . . ?
N4 B2 I1 109.2(12) . . ?
N4 B2 H2A 115(8) . . ?

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
N1 N2 C1 C2 -1.3(18) . . . . ?
N1 N2 B2 I1 -108.6(15) . . . . ?
N1 N2 B2 N4 13(2) . . . . ?
N2 N1 C3 C2 -0.7(16) . . . . ?
N2 N1 B1 N3 -28(2) . . . . ?
N2 N1 B1 N5 99.0(17) . . . . ?
N2 C1 C2 C3 1(2) . . . . ?
N3 N4 C4 C5 -0.4(17) . . . . ?
N3 N4 B2 I1 100.6(15) . . . . ?
N3 N4 B2 N2 -23(2) . . . . ?
N4 N3 C6 C5 1.5(16) . . . . ?
N4 N3 B1 N1 18(2) . . . . ?
N4 N3 B1 N5 -110.1(16) . . . . ?
N4 C4 C5 C6 1.3(18) . . . . ?
C1 N2 B2 I1 80.0(19) . . . . ?
C1 N2 B2 N4 -158.8(15) . . . . ?
C1 C2 C3 N1 -0.1(18) . . . . ?
C3 N1 N2 C1 1.3(17) . . . . ?
C3 N1 N2 B2 -171.3(15) . . . . ?
C3 N1 B1 N3 157.5(13) . . . . ?
C3 N1 B1 N5 -75(2) . . . . ?
C4 N4 B2 I1 -81.4(18) . . . . ?
C4 N4 B2 N2 155.0(14) . . . . ?
C4 C5 C6 N3 -1.7(18) . . . . ?
C6 N3 N4 C4 -0.7(15) . . . . ?
C6 N3 N4 B2 177.6(16) . . . . ?
C6 N3 B1 N1 -149.9(15) . . . . ?
C6 N3 B1 N5 82(2) . . . . ?
C7 N5 C9 C10 -163.6(13) . . . . ?
C7 N5 C11 C12 -57.0(16) . . . . ?
C7 N5 B1 N1 -171.4(14) . . . . ?
C7 N5 B1 N3 -46.7(18) . . . . ?
C9 N5 C7 C8 72.0(16) . . . . ?
C9 N5 C11 C12 -172.9(13) . . . . ?
C9 N5 B1 N1 -54.0(18) . . . . ?
C9 N5 B1 N3 70.7(17) . . . . ?
C11 N5 C7 C8 -43.3(17) . . . . ?
C11 N5 C9 C10 -44.7(16) . . . . ?
C11 N5 B1 N1 65.4(19) . . . . ?
C11 N5 B1 N3 -170.0(13) . . . . ?
B1 N1 N2 C1 -173.7(14) . . . . ?
B1 N1 N2 B2 14(2) . . . . ?
B1 N1 C3 C2 174.2(14) . . . . ?
B1 N3 N4 C4 -170.6(14) . . . . ?
B1 N3 N4 B2 8(2) . . . . ?
B1 N3 C6 C5 170.4(14) . . . . ?
B1 N5 C7 C8 -167.3(13) . . . . ?
B1 N5 C9 C10 78.4(16) . . . . ?
B1 N5 C11 C12 64.2(17) . . . . ?
B2 N2 C1 C2 171.1(16) . . . . ?
B2 N4 C4 C5 -178.6(16) . . . . ?

_entry.id                        xia2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id CM174
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT051_mi22013             
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       7.24 %     
RESPONSE: synchrotron data
;
_vrf_PLAT342_mi22013             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02286 Ang.  
RESPONSE: synchrotron data
;
_vrf_THETM01_mi22013             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: See refine_special_details
;
####################################################################### 
# 
# 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_mi19017_mo_2comp_refinalized_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2287757'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2023-08-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 B2 I2 N4'
_chemical_formula_sum            'C6 H8 B2 I2 N4'
_chemical_formula_weight         411.58
_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 0.0033 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'
I I -0.4742 1.8119 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6116(5)
_cell_length_b                   7.7121(7)
_cell_length_c                   10.8808(7)
_cell_angle_alpha                102.544(7)
_cell_angle_beta                 91.351(5)
_cell_angle_gamma                112.430(7)
_cell_volume                     572.28(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3217
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.4880
_cell_measurement_theta_min      3.8800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -1 -5 0.0633
-10 0 5 0.0667
-1 10 0 0.0338
1 -10 0 0.0239
8 -7 8 0.0105
-7 1 12 0.0782
-8 7 -9 0.0141
7 -1 -12 0.0800

_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.878
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  -6.00   1.00   30.00    --  -15.73  99.00 -49.00   57
  2  ω    -15.00  64.00   1.00   30.00    --   16.98 -99.00-156.00   79
  3  ω    -42.00  24.00   1.00   30.00    --  -15.73 -77.00-180.00   66
  4  ω    -15.00  64.00   1.00   30.00    --   16.98 -99.00 -90.00   79
  5  ω    -67.00  54.00   1.00   30.00    --   16.98 -38.00 -60.00  121
  6  ω    -15.00  64.00   1.00   30.00    --   16.98 -99.00 -30.00   79
  7  ω    -42.00  56.00   1.00   30.00    --   16.98 -77.00  60.00   98
  8  ω    -42.00  24.00   1.00   30.00    --  -15.73 -77.00  30.00   66
  9  ω    -42.00   2.00   1.00   30.00    --  -15.73 -77.00 120.00   44
 10  ω   -100.00  21.00   1.00   30.00    --  -15.73 -57.00 -30.00  121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4005
_reflns_number_total             4678
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.037
_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)+(0.0422P)²+0.5421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0744
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5396(9)
 0.4604(9)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Ternary CH refined with riding coordinates:
 B2(H2A), B1(H1A)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C2(H2), C5(H5), C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_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
I2 I -0.00888(4) 0.19260(5) 0.76043(3) 0.01738(10) Uani 1 1 d . . . . .
I1 I 0.22622(5) 0.80321(4) 0.86762(3) 0.01916(10) Uani 1 1 d . . . . .
N4 N 0.4428(6) 0.4072(6) 0.7715(4) 0.0125(8) Uani 1 1 d . . . . .
N3 N 0.5183(6) 0.6044(6) 0.8028(4) 0.0138(9) Uani 1 1 d . . . . .
N1 N 0.3326(6) 0.6030(6) 0.6124(4) 0.0142(9) Uani 1 1 d . . . . .
N2 N 0.2636(6) 0.4066(6) 0.5793(4) 0.0151(9) Uani 1 1 d . . . . .
C6 C 0.5495(7) 0.3482(8) 0.8392(5) 0.0162(12) Uani 1 1 d . . . . .
H6 H 0.527280 0.217320 0.835918 0.019 Uiso 1 1 calc R U . . .
C4 C 0.6722(7) 0.6663(7) 0.8893(5) 0.0150(11) Uani 1 1 d . . . . .
H4 H 0.751458 0.797823 0.927003 0.018 Uiso 1 1 calc R U . . .
C2 C 0.2010(7) 0.5068(9) 0.4126(5) 0.0208(10) Uani 1 1 d . . . . .
H2 H 0.157396 0.507650 0.330266 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6967(7) 0.5083(9) 0.9145(4) 0.0166(10) Uani 1 1 d . . . . .
H5 H 0.793928 0.509505 0.971486 0.020 Uiso 1 1 calc R U . . .
C1 C 0.2943(8) 0.6642(8) 0.5118(5) 0.0190(12) Uani 1 1 d . . . . .
H1 H 0.326719 0.795370 0.509996 0.023 Uiso 1 1 calc R U . . .
B2 B 0.2724(8) 0.2848(8) 0.6700(6) 0.0150(11) Uani 1 1 d . . . . .
H2A H 0.290336 0.167267 0.622615 0.018 Uiso 1 1 calc R U . . .
C3 C 0.1834(7) 0.3462(8) 0.4569(5) 0.0166(11) Uani 1 1 d . . . . .
H3 H 0.124791 0.215441 0.409428 0.020 Uiso 1 1 calc R U . . .
B1 B 0.4362(8) 0.7232(8) 0.7438(6) 0.0161(11) Uani 1 1 d . . . . .
H1A H 0.542786 0.844053 0.735299 0.019 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
I2 B2 2.302(6) . ?
I1 B1 2.290(6) . ?
N4 N3 1.363(5) . ?
N4 C6 1.345(6) . ?
N4 B2 1.529(7) . ?
N3 C4 1.346(6) . ?
N3 B1 1.522(7) . ?
N1 N2 1.359(5) . ?
N1 C1 1.349(7) . ?
N1 B1 1.530(7) . ?
N2 B2 1.519(7) . ?
N2 C3 1.356(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.371(8) . ?
C2 C3 1.386(8) . ?
C5 H5 0.9500 . ?
C1 H1 0.9500 . ?
B2 H2A 1.0000 . ?
C3 H3 0.9500 . ?
B1 H1A 1.0000 . ?

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
N3 N4 B2 123.1(4) . . ?
C6 N4 N3 108.2(4) . . ?
C6 N4 B2 128.7(4) . . ?
N4 N3 B1 123.2(4) . . ?
C4 N3 N4 108.0(4) . . ?
C4 N3 B1 128.8(4) . . ?
N2 N1 B1 122.7(4) . . ?
C1 N1 N2 108.5(4) . . ?
C1 N1 B1 128.8(5) . . ?
N1 N2 B2 123.8(4) . . ?
C3 N2 N1 107.8(4) . . ?
C3 N2 B2 128.4(4) . . ?
N4 C6 H6 125.4 . . ?
N4 C6 C5 109.2(5) . . ?
C5 C6 H6 125.4 . . ?
N3 C4 H4 125.3 . . ?
N3 C4 C5 109.3(5) . . ?
C5 C4 H4 125.3 . . ?
C1 C2 H2 127.0 . . ?
C1 C2 C3 105.9(4) . . ?
C3 C2 H2 127.0 . . ?
C6 C5 H5 127.3 . . ?
C4 C5 C6 105.3(4) . . ?
C4 C5 H5 127.3 . . ?
N1 C1 C2 109.1(5) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
I2 B2 H2A 109.6 . . ?
N4 B2 I2 110.7(3) . . ?
N4 B2 H2A 109.6 . . ?
N2 B2 I2 109.1(3) . . ?
N2 B2 N4 108.1(4) . . ?
N2 B2 H2A 109.6 . . ?
N2 C3 C2 108.7(5) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
I1 B1 H1A 109.4 . . ?
N3 B1 I1 110.5(4) . . ?
N3 B1 N1 108.5(4) . . ?
N3 B1 H1A 109.4 . . ?
N1 B1 I1 109.8(3) . . ?
N1 B1 H1A 109.4 . . ?

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
N4 N3 C4 C5 -0.1(6) . . . . ?
N4 N3 B1 I1 94.1(5) . . . . ?
N4 N3 B1 N1 -26.2(6) . . . . ?
N4 C6 C5 C4 0.4(5) . . . . ?
N3 N4 C6 C5 -0.5(6) . . . . ?
N3 N4 B2 I2 -95.6(5) . . . . ?
N3 N4 B2 N2 23.8(6) . . . . ?
N3 C4 C5 C6 -0.2(5) . . . . ?
N1 N2 B2 I2 93.7(5) . . . . ?
N1 N2 B2 N4 -26.8(6) . . . . ?
N1 N2 C3 C2 -0.4(5) . . . . ?
N2 N1 C1 C2 -0.4(6) . . . . ?
N2 N1 B1 I1 -97.4(4) . . . . ?
N2 N1 B1 N3 23.4(6) . . . . ?
C6 N4 N3 C4 0.4(6) . . . . ?
C6 N4 N3 B1 179.4(4) . . . . ?
C6 N4 B2 I2 88.2(5) . . . . ?
C6 N4 B2 N2 -152.3(5) . . . . ?
C4 N3 B1 I1 -87.1(5) . . . . ?
C4 N3 B1 N1 152.6(5) . . . . ?
C1 N1 N2 B2 -177.3(4) . . . . ?
C1 N1 N2 C3 0.5(6) . . . . ?
C1 N1 B1 I1 83.1(6) . . . . ?
C1 N1 B1 N3 -156.0(5) . . . . ?
C1 C2 C3 N2 0.1(5) . . . . ?
B2 N4 N3 C4 -176.5(4) . . . . ?
B2 N4 N3 B1 2.5(7) . . . . ?
B2 N4 C6 C5 176.1(4) . . . . ?
B2 N2 C3 C2 177.2(4) . . . . ?
C3 N2 B2 I2 -83.6(5) . . . . ?
C3 N2 B2 N4 156.0(4) . . . . ?
C3 C2 C1 N1 0.1(5) . . . . ?
B1 N3 C4 C5 -179.0(5) . . . . ?
B1 N1 N2 B2 3.2(7) . . . . ?
B1 N1 N2 C3 -179.1(4) . . . . ?
B1 N1 C1 C2 179.1(4) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5396(9)
2 0.4604(9)

_twin_special_details            
;
Component 2 rotated by 179.9668° 
 around [0.00 1.00 0.00] (reciprocal) or [0.36 0.92 0.15] (direct)
;
####################################################################### 
# 
# 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_mi23003
_database_code_depnum_ccdc_archive 'CCDC 2287756'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C9 H11 B2 N6'
_chemical_formula_sum            'C9 H11 B2 I N6'
_chemical_formula_weight         351.76
_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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   15.8673(12)
_cell_length_b                   11.1350(8)
_cell_length_c                   15.4788(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.150(4)
_cell_angle_gamma                90
_cell_volume                     2707.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1267 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8040.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method 
'The material was recrystallised from PhCl by slow evaporation'
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24720
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ImuS-Mo
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2440
_reflns_number_total             2759
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       APEX4
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.185
_refine_diff_density_min         -2.620
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.333
_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)+126.6223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          
;
This compound proved difficult to crystallize.  The provided crystals precipitated from a saturated solution of phenylchoride as a mass of blade-shaped crystals.  The crystals were unstable on the microscope slide in Paratone oil.  The reported model is a best-faith structure based on a relatively poor data set with quite obvious plate-stacking faults.  Attempts to deal with this by treating the data set as a two- or three-component twin were not successful.  The result is a noisy difference map with peaks and holes in chemically unreasonable positions but these are merely an artefact of the data quality and do not represent unmodelled disorder or an overlapping minor reaction product.  A DELU restraint was applied to the cation.

#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

972_ALERT_2_B Check Calcd Resid. Dens.  1.25Ang From B1             -2.91 eA-3

See above


#===============================================================================
042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check
213_ALERT_2_C Atom C9              has ADP max/min Ratio .....        3.9 oblate
342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01983 Ang.
358_ALERT_3_C Short  (X,Y,Z)-B-H Distance  B1       - H1A            1.00 Ang.
358_ALERT_3_C Short  (X,Y,Z)-B-H Distance  B2       - H2A            1.00 Ang.
906_ALERT_3_C Large K Value in the Analysis of Variance ......     11.018 Check
906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.556 Check
971_ALERT_2_C Check Calcd Resid. Dens.  0.87Ang From I1              2.33 eA-3
971_ALERT_2_C Check Calcd Resid. Dens.  1.45Ang From C7              2.01 eA-3
971_ALERT_2_C Check Calcd Resid. Dens.  1.38Ang From B1              1.68 eA-3
972_ALERT_2_C Check Calcd Resid. Dens.  0.86Ang From I1             -2.00 eA-3
972_ALERT_2_C Check Calcd Resid. Dens.  0.67Ang From I1             -1.89 eA-3
972_ALERT_2_C Check Calcd Resid. Dens.  1.07Ang From I1             -1.54 eA-3
977_ALERT_2_C Check Negative Difference Density on H1A       .      -0.86 eA-3
977_ALERT_2_C Check Negative Difference Density on H3        .      -0.76 eA-3
977_ALERT_2_C Check Negative Difference Density on H4        .      -0.40 eA-3
977_ALERT_2_C Check Negative Difference Density on H6        .      -0.52 eA-3

See above

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
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.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
;
_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
I1 I 0.09129(4) 0.72204(6) 0.90621(5) 0.0318(2) Uani 1 1 d . . . . .
N1 N 0.3297(6) 0.6334(8) 0.8054(6) 0.0286(18) Uani 1 1 d . U . . .
N2 N 0.3752(6) 0.5513(8) 0.7645(6) 0.0298(19) Uani 1 1 d . U . . .
N3 N 0.2290(6) 0.6541(8) 0.6726(6) 0.0294(19) Uani 1 1 d . U . . .
N4 N 0.2751(6) 0.5718(8) 0.6326(6) 0.0281(18) Uani 1 1 d . U . . .
N5 N 0.3527(6) 0.7879(8) 0.6967(6) 0.0304(19) Uani 1 1 d . U . . .
N6 N 0.3994(5) 0.7025(7) 0.6588(6) 0.0245(17) Uani 1 1 d . U . . .
C1 C 0.4074(7) 0.4706(11) 0.8232(9) 0.040(3) Uani 1 1 d . U . . .
H1 H 0.441119 0.403483 0.811824 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3841(9) 0.4992(14) 0.9035(9) 0.052(3) Uani 1 1 d . U . . .
H2 H 0.398566 0.457237 0.956978 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3340(9) 0.6045(12) 0.8890(8) 0.043(3) Uani 1 1 d . U . . .
H3 H 0.308177 0.646911 0.931613 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2220(8) 0.5089(12) 0.5758(8) 0.043(3) Uani 1 1 d . U . . .
H4 H 0.238053 0.447473 0.538849 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1411(9) 0.5464(16) 0.5791(9) 0.056(4) Uani 1 1 d . U . . .
H5 H 0.090496 0.516296 0.546012 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1476(7) 0.6372(12) 0.6404(9) 0.044(3) Uani 1 1 d . U . . .
H6 H 0.101036 0.680909 0.656961 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4569(8) 0.7651(12) 0.6208(8) 0.040(3) Uani 1 1 d . U . . .
H7 H 0.497122 0.731514 0.587616 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4481(11) 0.8853(13) 0.6378(9) 0.056(4) Uani 1 1 d . U . . .
H8 H 0.482560 0.948219 0.620450 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3808(9) 0.8990(10) 0.6842(9) 0.044(3) Uani 1 1 d . U . . .
H9 H 0.358907 0.972175 0.703420 0.053 Uiso 1 1 calc R U . . .
B1 B 0.2825(8) 0.7307(11) 0.7451(9) 0.032(2) Uani 1 1 d . U . . .
H1A H 0.248824 0.789413 0.775257 0.038 Uiso 1 1 calc R U . . .
B2 B 0.3715(8) 0.5730(10) 0.6650(8) 0.027(2) Uani 1 1 d . U . . .
H2A H 0.405114 0.514252 0.634863 0.033 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
N1 N2 1.374(13) . ?
N1 C3 1.326(15) . ?
N1 B1 1.552(16) . ?
N2 C1 1.328(14) . ?
N2 B2 1.552(16) . ?
N3 N4 1.374(12) . ?
N3 C6 1.330(14) . ?
N3 B1 1.561(15) . ?
N4 C4 1.327(14) . ?
N4 B2 1.542(15) . ?
N5 N6 1.386(12) . ?
N5 C9 1.339(14) . ?
N5 B1 1.564(16) . ?
N6 C7 1.348(14) . ?
N6 B2 1.515(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.38(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.42(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.36(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.376(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9500 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?

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
N2 N1 B1 115.4(9) . . ?
C3 N1 N2 109.3(10) . . ?
C3 N1 B1 135.2(11) . . ?
N1 N2 B2 113.9(8) . . ?
C1 N2 N1 108.1(10) . . ?
C1 N2 B2 137.9(10) . . ?
N4 N3 B1 114.8(8) . . ?
C6 N3 N4 106.6(10) . . ?
C6 N3 B1 138.3(10) . . ?
N3 N4 B2 114.5(8) . . ?
C4 N4 N3 108.8(9) . . ?
C4 N4 B2 136.7(10) . . ?
N6 N5 B1 112.6(8) . . ?
C9 N5 N6 111.3(10) . . ?
C9 N5 B1 136.1(10) . . ?
N5 N6 B2 116.6(8) . . ?
C7 N6 N5 105.4(9) . . ?
C7 N6 B2 137.9(10) . . ?
N2 C1 H1 125.3 . . ?
N2 C1 C2 109.5(12) . . ?
C2 C1 H1 125.3 . . ?
C1 C2 H2 127.3 . . ?
C1 C2 C3 105.3(11) . . ?
C3 C2 H2 127.3 . . ?
N1 C3 C2 107.8(12) . . ?
N1 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
N4 C4 H4 125.4 . . ?
N4 C4 C5 109.2(12) . . ?
C5 C4 H4 125.4 . . ?
C4 C5 H5 127.1 . . ?
C4 C5 C6 105.8(11) . . ?
C6 C5 H5 127.1 . . ?
N3 C6 C5 109.6(12) . . ?
N3 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
N6 C7 H7 125.5 . . ?
N6 C7 C8 109.0(12) . . ?
C8 C7 H7 125.5 . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.3(11) . . ?
C9 C8 H8 125.8 . . ?
N5 C9 C8 105.8(11) . . ?
N5 C9 H9 127.1 . . ?
C8 C9 H9 127.1 . . ?
N1 B1 N3 102.6(9) . . ?
N1 B1 N5 104.8(9) . . ?
N1 B1 H1A 114.9 . . ?
N3 B1 N5 103.3(9) . . ?
N3 B1 H1A 114.9 . . ?
N5 B1 H1A 114.9 . . ?
N2 B2 H2A 114.4 . . ?
N4 B2 N2 102.6(9) . . ?
N4 B2 H2A 114.4 . . ?
N6 B2 N2 103.9(9) . . ?
N6 B2 N4 105.8(8) . . ?
N6 B2 H2A 114.4 . . ?

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
N1 N2 C1 C2 -0.5(13) . . . . ?
N1 N2 B2 N4 -56.3(10) . . . . ?
N1 N2 B2 N6 53.8(11) . . . . ?
N2 N1 C3 C2 -0.2(13) . . . . ?
N2 N1 B1 N3 53.8(11) . . . . ?
N2 N1 B1 N5 -53.8(11) . . . . ?
N2 C1 C2 C3 0.4(14) . . . . ?
N3 N4 C4 C5 -1.4(15) . . . . ?
N3 N4 B2 N2 56.8(11) . . . . ?
N3 N4 B2 N6 -51.9(12) . . . . ?
N4 N3 C6 C5 -1.0(15) . . . . ?
N4 N3 B1 N1 -53.4(12) . . . . ?
N4 N3 B1 N5 55.4(11) . . . . ?
N4 C4 C5 C6 0.8(17) . . . . ?
N5 N6 C7 C8 2.2(14) . . . . ?
N5 N6 B2 N2 -56.9(11) . . . . ?
N5 N6 B2 N4 50.8(12) . . . . ?
N6 N5 C9 C8 -0.7(15) . . . . ?
N6 N5 B1 N1 50.8(11) . . . . ?
N6 N5 B1 N3 -56.3(11) . . . . ?
N6 C7 C8 C9 -2.7(17) . . . . ?
C1 N2 B2 N4 119.5(13) . . . . ?
C1 N2 B2 N6 -130.4(13) . . . . ?
C1 C2 C3 N1 -0.2(14) . . . . ?
C3 N1 N2 C1 0.4(12) . . . . ?
C3 N1 N2 B2 177.5(9) . . . . ?
C3 N1 B1 N3 -121.8(13) . . . . ?
C3 N1 B1 N5 130.6(13) . . . . ?
C4 N4 B2 N2 -121.2(14) . . . . ?
C4 N4 B2 N6 130.1(14) . . . . ?
C4 C5 C6 N3 0.2(17) . . . . ?
C6 N3 N4 C4 1.5(13) . . . . ?
C6 N3 N4 B2 -177.1(10) . . . . ?
C6 N3 B1 N1 120.0(15) . . . . ?
C6 N3 B1 N5 -131.2(14) . . . . ?
C7 N6 B2 N2 128.1(13) . . . . ?
C7 N6 B2 N4 -124.2(13) . . . . ?
C7 C8 C9 N5 2.1(17) . . . . ?
C9 N5 N6 C7 -1.0(13) . . . . ?
C9 N5 N6 B2 -177.5(10) . . . . ?
C9 N5 B1 N1 -127.2(14) . . . . ?
C9 N5 B1 N3 125.7(14) . . . . ?
B1 N1 N2 C1 -176.3(9) . . . . ?
B1 N1 N2 B2 0.8(12) . . . . ?
B1 N1 C3 C2 175.6(12) . . . . ?
B1 N3 N4 C4 176.9(10) . . . . ?
B1 N3 N4 B2 -1.7(13) . . . . ?
B1 N3 C6 C5 -174.7(13) . . . . ?
B1 N5 N6 C7 -179.5(9) . . . . ?
B1 N5 N6 B2 3.9(13) . . . . ?
B1 N5 C9 C8 177.4(13) . . . . ?
B2 N2 C1 C2 -176.6(12) . . . . ?
B2 N4 C4 C5 176.7(13) . . . . ?
B2 N6 C7 C8 177.6(13) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id CM216
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mi23001
_database_code_depnum_ccdc_archive 'CCDC 2287755'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 B2 N6'
_chemical_formula_sum            'C20 H24 B2 N6'
_chemical_formula_weight         370.07
_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 0.0028 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   11.6629(9)
_cell_length_b                   8.3625(7)
_cell_length_c                   19.7736(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1928.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.4282
_exptl_absorpt_correction_T_min  0.2474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1706 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.5778.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_recrystallization_method 
'The material was recrystallised from hexane by slow evaporation'
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16390
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.594
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Diamond Light Source I-19'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_current           0.0
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_power             0.0
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_diffrn_source_voltage           0.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                2760
_reflns_number_total             3486
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1074 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      0.983
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1483
_refine_special_details          
;
Data were collected at beamline I-19 of Diamond Light Source, award CY30280.

#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

089_ALERT_3_C Poor Data / Parameter Ratio (Zmax < 18) ........       6.95 Note
340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00694 Ang.

not significant

#===============================================================================
;
_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 Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C)
;
_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
N1 N 0.6924(3) 0.4823(4) 0.41912(19) 0.0341(8) Uani 1 1 d . . . . .
N2 N 0.7169(3) 0.3929(4) 0.47518(19) 0.0316(8) Uani 1 1 d . . . . .
N3 N 0.5076(3) 0.5593(4) 0.4712(2) 0.0374(9) Uani 1 1 d . . . . .
N4 N 0.5320(3) 0.4699(4) 0.5263(2) 0.0338(8) Uani 1 1 d . . . . .
N5 N 0.5407(3) 0.6314(4) 0.3462(2) 0.0394(9) Uani 1 1 d . . . . .
N6 N 0.6701(3) 0.3030(4) 0.5931(2) 0.0346(8) Uani 1 1 d . . . . .
C1 C 0.8301(3) 0.3583(5) 0.4736(2) 0.0355(10) Uani 1 1 d . . . . .
H1 H 0.870030 0.297164 0.506554 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8783(3) 0.4255(5) 0.4169(2) 0.0355(10) Uani 1 1 d . . . . .
H2 H 0.956068 0.419003 0.402907 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7899(3) 0.5045(5) 0.3843(3) 0.0354(10) Uani 1 1 d . . . . .
H3 H 0.797002 0.564769 0.343757 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4590(4) 0.5113(6) 0.5755(3) 0.0411(11) Uani 1 1 d . . . . .
H4 H 0.456844 0.465989 0.619502 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3881(4) 0.6289(6) 0.5522(3) 0.0472(12) Uani 1 1 d . . . . .
H5 H 0.327885 0.680087 0.576280 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4219(4) 0.6580(5) 0.4866(3) 0.0423(12) Uani 1 1 d . . . . .
H6 H 0.389507 0.735678 0.457193 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5837(3) 0.7901(5) 0.3438(2) 0.0328(9) Uani 1 1 d . . . . .
C8 C 0.5611(4) 0.8892(5) 0.2903(3) 0.0410(11) Uani 1 1 d . . . . .
H8 H 0.512847 0.854000 0.254620 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6102(4) 1.0458(6) 0.2883(3) 0.0457(12) Uani 1 1 d . . . . .
H9 H 0.595532 1.114007 0.250858 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6774(4) 1.0970(5) 0.3396(3) 0.0416(11) Uani 1 1 d . . . . .
H10 H 0.712081 1.199693 0.337868 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6954(4) 0.9968(5) 0.3953(3) 0.0421(12) Uani 1 1 d . . . . .
H11 H 0.740499 1.034210 0.432059 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6496(4) 0.8467(5) 0.3981(3) 0.0390(11) Uani 1 1 d . . . . .
H12 H 0.662337 0.781021 0.436593 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4627(4) 0.5863(6) 0.2909(3) 0.0439(11) Uani 1 1 d . . . . .
H13A H 0.503128 0.594393 0.247590 0.066 Uiso 1 1 calc R U . . .
H13B H 0.396446 0.658475 0.290676 0.066 Uiso 1 1 calc R U . . .
H13C H 0.436418 0.476138 0.297598 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6731(4) 0.1543(5) 0.6266(2) 0.0366(10) Uani 1 1 d . . . . .
C15 C 0.5986(4) 0.0292(5) 0.6077(3) 0.0450(12) Uani 1 1 d . . . . .
H15 H 0.545640 0.044461 0.571727 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6024(5) -0.1159(6) 0.6415(3) 0.0504(13) Uani 1 1 d . . . . .
H16 H 0.550797 -0.198287 0.628554 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6786(4) -0.1444(6) 0.6932(3) 0.0508(13) Uani 1 1 d . . . . .
H17 H 0.681006 -0.245162 0.715320 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7509(4) -0.0234(6) 0.7116(3) 0.0443(12) Uani 1 1 d . . . . .
H18 H 0.804991 -0.041080 0.746754 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7468(4) 0.1252(5) 0.6801(2) 0.0373(10) Uani 1 1 d . . . . .
H19 H 0.795547 0.208508 0.695570 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7324(4) 0.4332(6) 0.6254(3) 0.0417(11) Uani 1 1 d . . . . .
H20A H 0.814982 0.412694 0.622509 0.062 Uiso 1 1 calc R U . . .
H20B H 0.709709 0.440565 0.673063 0.062 Uiso 1 1 calc R U . . .
H20C H 0.714457 0.534054 0.602500 0.062 Uiso 1 1 calc R U . . .
B1 B 0.5597(4) 0.5106(6) 0.3991(3) 0.0372(12) Uani 1 1 d . . . . .
H1A H 0.525(4) 0.385(6) 0.391(3) 0.046(13) Uiso 1 1 d . . . . .
B2 B 0.6223(4) 0.3299(5) 0.5245(3) 0.0318(10) Uani 1 1 d . . . . .
H2A H 0.584(4) 0.232(5) 0.501(2) 0.043(12) 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
N1 N2 1.368(5) . ?
N1 C3 1.342(5) . ?
N1 B1 1.614(6) . ?
N2 C1 1.352(5) . ?
N2 B2 1.565(6) . ?
N3 N4 1.352(5) . ?
N3 C6 1.332(6) . ?
N3 B1 1.601(7) . ?
N4 C4 1.337(6) . ?
N4 B2 1.575(6) . ?
N5 C7 1.420(6) . ?
N5 C13 1.472(6) . ?
N5 B1 1.472(7) . ?
N6 C14 1.409(5) . ?
N6 C20 1.457(6) . ?
N6 B2 1.484(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.365(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(7) . ?
C7 C12 1.403(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.430(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.352(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(6) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.410(6) . ?
C14 C19 1.384(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B1 H1A 1.13(5) . ?
B2 H2A 1.04(5) . ?

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
N2 N1 B1 118.6(3) . . ?
C3 N1 N2 108.3(3) . . ?
C3 N1 B1 131.8(4) . . ?
N1 N2 B2 122.8(3) . . ?
C1 N2 N1 107.6(3) . . ?
C1 N2 B2 129.1(4) . . ?
N4 N3 B1 119.8(3) . . ?
C6 N3 N4 108.4(4) . . ?
C6 N3 B1 130.2(4) . . ?
N3 N4 B2 122.2(4) . . ?
C4 N4 N3 108.0(3) . . ?
C4 N4 B2 129.3(4) . . ?
C7 N5 C13 115.7(4) . . ?
C7 N5 B1 127.7(4) . . ?
B1 N5 C13 116.5(4) . . ?
C14 N6 C20 116.2(4) . . ?
C14 N6 B2 124.9(3) . . ?
C20 N6 B2 118.4(4) . . ?
N2 C1 H1 125.4 . . ?
N2 C1 C2 109.3(4) . . ?
C2 C1 H1 125.4 . . ?
C1 C2 H2 127.1 . . ?
C1 C2 C3 105.7(4) . . ?
C3 C2 H2 127.1 . . ?
N1 C3 C2 109.0(4) . . ?
N1 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
N4 C4 H4 125.4 . . ?
N4 C4 C5 109.1(4) . . ?
C5 C4 H4 125.4 . . ?
C4 C5 H5 127.1 . . ?
C4 C5 C6 105.7(4) . . ?
C6 C5 H5 127.1 . . ?
N3 C6 C5 108.7(4) . . ?
N3 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
C8 C7 N5 121.6(4) . . ?
C8 C7 C12 119.5(4) . . ?
C12 C7 N5 118.9(4) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 C15 121.0(4) . . ?
C19 C14 N6 121.9(4) . . ?
C19 C14 C15 117.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.1(5) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.0(5) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 121.4(4) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 B1 H1A 104(2) . . ?
N3 B1 N1 100.6(3) . . ?
N3 B1 H1A 103(3) . . ?
N5 B1 N1 114.7(4) . . ?
N5 B1 N3 113.7(4) . . ?
N5 B1 H1A 118(3) . . ?
N2 B2 N4 103.6(3) . . ?
N2 B2 H2A 106(3) . . ?
N4 B2 H2A 108(3) . . ?
N6 B2 N2 110.9(3) . . ?
N6 B2 N4 110.1(4) . . ?
N6 B2 H2A 117(3) . . ?

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
N1 N2 C1 C2 0.1(5) . . . . ?
N1 N2 B2 N4 -36.6(5) . . . . ?
N1 N2 B2 N6 -154.6(3) . . . . ?
N2 N1 C3 C2 1.5(5) . . . . ?
N2 N1 B1 N3 46.8(4) . . . . ?
N2 N1 B1 N5 169.2(4) . . . . ?
N2 C1 C2 C3 0.8(5) . . . . ?
N3 N4 C4 C5 -0.6(5) . . . . ?
N3 N4 B2 N2 35.9(5) . . . . ?
N3 N4 B2 N6 154.4(3) . . . . ?
N4 N3 C6 C5 -1.7(5) . . . . ?
N4 N3 B1 N1 -48.0(5) . . . . ?
N4 N3 B1 N5 -171.2(3) . . . . ?
N4 C4 C5 C6 -0.4(6) . . . . ?
N5 C7 C8 C9 -177.1(4) . . . . ?
N5 C7 C12 C11 177.3(4) . . . . ?
N6 C14 C15 C16 -179.6(5) . . . . ?
N6 C14 C19 C18 -178.5(4) . . . . ?
C1 N2 B2 N4 151.7(4) . . . . ?
C1 N2 B2 N6 33.7(6) . . . . ?
C1 C2 C3 N1 -1.4(5) . . . . ?
C3 N1 N2 C1 -1.0(4) . . . . ?
C3 N1 N2 B2 -174.3(4) . . . . ?
C3 N1 B1 N3 -147.8(4) . . . . ?
C3 N1 B1 N5 -25.4(7) . . . . ?
C4 N4 B2 N2 -152.4(4) . . . . ?
C4 N4 B2 N6 -33.8(6) . . . . ?
C4 C5 C6 N3 1.3(5) . . . . ?
C6 N3 N4 C4 1.5(5) . . . . ?
C6 N3 N4 B2 174.8(4) . . . . ?
C6 N3 B1 N1 147.9(4) . . . . ?
C6 N3 B1 N5 24.8(6) . . . . ?
C7 N5 B1 N1 -51.3(6) . . . . ?
C7 N5 B1 N3 63.7(5) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C8 C7 C12 C11 -3.4(6) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
C9 C10 C11 C12 2.1(7) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
C12 C7 C8 C9 3.7(6) . . . . ?
C13 N5 C7 C8 -5.3(6) . . . . ?
C13 N5 C7 C12 173.9(4) . . . . ?
C13 N5 B1 N1 132.6(4) . . . . ?
C13 N5 B1 N3 -112.4(4) . . . . ?
C14 N6 B2 N2 -118.7(4) . . . . ?
C14 N6 B2 N4 127.2(4) . . . . ?
C14 C15 C16 C17 -1.0(9) . . . . ?
C15 C14 C19 C18 3.0(7) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C17 C18 C19 C14 -3.1(7) . . . . ?
C19 C14 C15 C16 -1.1(7) . . . . ?
C20 N6 C14 C15 167.4(4) . . . . ?
C20 N6 C14 C19 -11.1(6) . . . . ?
C20 N6 B2 N2 52.6(5) . . . . ?
C20 N6 B2 N4 -61.4(5) . . . . ?
B1 N1 N2 C1 167.5(4) . . . . ?
B1 N1 N2 B2 -5.8(6) . . . . ?
B1 N1 C3 C2 -164.9(4) . . . . ?
B1 N3 N4 C4 -165.8(3) . . . . ?
B1 N3 N4 B2 7.5(5) . . . . ?
B1 N3 C6 C5 163.8(4) . . . . ?
B1 N5 C7 C8 178.6(4) . . . . ?
B1 N5 C7 C12 -2.2(6) . . . . ?
B2 N2 C1 C2 172.8(4) . . . . ?
B2 N4 C4 C5 -173.3(4) . . . . ?
B2 N6 C14 C15 -21.1(7) . . . . ?
B2 N6 C14 C19 160.4(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mitegen tip in Paratone oil.'
_olex2_submission_original_sample_id CM211-res3
_olex2_submission_special_instructions 'No special instructions were received'
