# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_mr_kcb_x_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2290136'
loop_
_audit_author_name
_audit_author_address
'Kanhu Charan Behera'
;IIT Bombay
India
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        'hydrazine bridged 3-pyrollyl BODIPY'
_chemical_formula_moiety         'C42 H32 B2 F4 N8'
_chemical_formula_sum            'C42 H32 B2 F4 N8'
_chemical_formula_weight         746.37
_chemical_melting_point          na
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'

_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                   11.505(3)
_cell_length_b                   37.012(10)
_cell_length_c                   9.556(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.920(5)
_cell_angle_gamma                90
_cell_volume                     3774.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6663
_cell_measurement_temperature    294.00
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.908
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.982
_exptl_transmission_factor_min   0.967
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            70861
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      294.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3874
_reflns_number_total             6651
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0239(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0974
_refine_ls_restrained_S_all      1.052
_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)+(0.0206P)²+8.5738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2130
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H006), N6(H009), C14(H00G), C7(H00K), C8(H00M), C12(H00O), C11(H00P),
 C41(H00Q), C37(H00R), C1(H00S), C40(H00T), C15(H00U), C3(H00W), C38(H00Y),
 C28(H011), C2(H012), C27(H017), C22(H018), C26(H019), C21(H01D), C17(H01E),
 C18(H01F), C34(H01G), C33(H01H), C30(H01I), C31(H01J)
1.b Idealised Me refined as rotating group:
 C42(H01A,H01B,H01C), C35(H01K,H01L,H01M)
;
_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
F1 F 0.0486(2) 0.54700(8) 0.1198(3) 0.0670(9) Uani 1 1 d . . . . .
F2 F -0.0860(3) 0.56373(7) 0.2257(3) 0.0654(9) Uani 1 1 d . . . . .
F3 F 0.7784(3) 0.66244(8) 0.8271(4) 0.0801(10) Uani 1 1 d . . . . .
F4 F 0.6594(3) 0.67304(7) 0.9619(3) 0.0710(9) Uani 1 1 d . . . . .
N1 N -0.1694(3) 0.54283(10) -0.0327(4) 0.0470(10) Uani 1 1 d . . . . .
N2 N -0.0724(3) 0.50043(9) 0.1806(4) 0.0389(9) Uani 1 1 d . . . . .
N3 N 0.1658(3) 0.53153(10) 0.4265(4) 0.0441(9) Uani 1 1 d . . . . .
H006 H 0.132110 0.548533 0.362895 0.053 Uiso 1 1 calc R U . . .
N4 N 0.3049(3) 0.59660(11) 0.5108(4) 0.0526(11) Uani 1 1 d . . . . .
N5 N 0.3857(4) 0.62583(11) 0.5714(5) 0.0575(11) Uani 1 1 d . . . . .
N6 N 0.5301(4) 0.69014(10) 0.6472(5) 0.0591(12) Uani 1 1 d . . . . .
H009 H 0.556262 0.674631 0.719247 0.071 Uiso 1 1 calc R U . . .
N7 N 0.7597(3) 0.72408(10) 0.8977(5) 0.0567(11) Uani 1 1 d . . . . .
N8 N 0.8823(4) 0.67901(10) 1.0868(5) 0.0613(12) Uani 1 1 d . . . . .
C1 C -0.1891(5) 0.57175(14) -0.1266(5) 0.0588(14) Uani 1 1 d . . . . .
H00S H -0.138677 0.592217 -0.108188 0.071 Uiso 1 1 calc R U . . .
C2 C -0.2945(5) 0.56605(15) -0.2520(6) 0.0694(16) Uani 1 1 d . . . . .
H012 H -0.327785 0.581876 -0.332799 0.083 Uiso 1 1 calc R U . . .
C3 C -0.3428(5) 0.53283(15) -0.2382(5) 0.0589(14) Uani 1 1 d . . . . .
H00W H -0.414033 0.522097 -0.307867 0.071 Uiso 1 1 calc R U . . .
C4 C -0.2651(4) 0.51817(13) -0.0998(5) 0.0466(12) Uani 1 1 d . . . . .
C5 C -0.2664(4) 0.48520(12) -0.0275(5) 0.0419(11) Uani 1 1 d . . . . .
C6 C -0.1705(4) 0.47669(12) 0.1084(5) 0.0424(11) Uani 1 1 d . . . . .
C7 C -0.1465(4) 0.44401(12) 0.1913(5) 0.0515(12) Uani 1 1 d . . . . .
H00K H -0.196965 0.423519 0.168096 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0369(4) 0.44792(13) 0.3108(6) 0.0521(13) Uani 1 1 d . . . . .
H00M H 0.001993 0.430565 0.383621 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0074(4) 0.48330(12) 0.3039(5) 0.0422(11) Uani 1 1 d . . . . .
C10 C 0.1201(4) 0.49726(12) 0.4173(5) 0.0420(11) Uani 1 1 d . . . . .
C11 C 0.2014(4) 0.47841(13) 0.5413(5) 0.0503(12) Uani 1 1 d . . . . .
H00P H 0.193445 0.454416 0.565099 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2962(4) 0.50183(13) 0.6225(5) 0.0527(13) Uani 1 1 d . . . . .
H00O H 0.363984 0.496234 0.710055 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2727(4) 0.53485(12) 0.5513(5) 0.0438(11) Uani 1 1 d . . . . .
C14 C 0.3400(4) 0.56840(13) 0.5935(5) 0.0490(12) Uani 1 1 d . . . . .
H00G H 0.410297 0.569616 0.682405 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3658(5) 0.65161(14) 0.4759(6) 0.0624(14) Uani 1 1 d . . . . .
H00U H 0.303672 0.648911 0.380586 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4361(5) 0.68426(14) 0.5113(6) 0.0609(14) Uani 1 1 d . . . . .
C17 C 0.4242(6) 0.71535(17) 0.4297(7) 0.091(2) Uani 1 1 d . . . . .
H01E H 0.367583 0.718898 0.331563 0.110 Uiso 1 1 calc R U . . .
C18 C 0.5086(6) 0.74046(16) 0.5149(7) 0.089(2) Uani 1 1 d . . . . .
H01F H 0.518080 0.763882 0.485481 0.107 Uiso 1 1 calc R U . . .
C19 C 0.5772(5) 0.72473(13) 0.6524(6) 0.0603(14) Uani 1 1 d . . . . .
C20 C 0.6771(5) 0.74060(13) 0.7729(6) 0.0594(14) Uani 1 1 d . . . . .
C21 C 0.7076(5) 0.77791(14) 0.7785(7) 0.0734(17) Uani 1 1 d . . . . .
H01D H 0.664139 0.795354 0.708512 0.088 Uiso 1 1 calc R U . . .
C22 C 0.8114(5) 0.78359(14) 0.9041(7) 0.0732(17) Uani 1 1 d . . . . .
H018 H 0.852640 0.805512 0.934531 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8455(5) 0.75039(13) 0.9803(7) 0.0636(15) Uani 1 1 d . . . . .
C24 C 0.9487(5) 0.74136(13) 1.1077(6) 0.0618(15) Uani 1 1 d . . . . .
C25 C 0.9675(4) 0.70574(14) 1.1606(7) 0.0651(15) Uani 1 1 d . . . . .
C26 C 1.0583(5) 0.69010(16) 1.2866(7) 0.0802(19) Uani 1 1 d . . . . .
H019 H 1.126704 0.701871 1.356752 0.096 Uiso 1 1 calc R U . . .
C27 C 1.0289(5) 0.65421(16) 1.2891(8) 0.085(2) Uani 1 1 d . . . . .
H017 H 1.073394 0.637251 1.360874 0.102 Uiso 1 1 calc R U . . .
C28 C 0.9208(5) 0.64806(14) 1.1648(7) 0.0715(17) Uani 1 1 d . . . . .
H011 H 0.880485 0.625875 1.138807 0.086 Uiso 1 1 calc R U . . .
C29 C 1.0435(5) 0.76933(14) 1.1879(7) 0.0666(16) Uani 1 1 d . . . . .
C30 C 1.0137(7) 0.7970(2) 1.2644(9) 0.112(3) Uani 1 1 d . . . . .
H01I H 0.932541 0.799470 1.261866 0.134 Uiso 1 1 calc R U . . .
C31 C 1.1077(8) 0.8215(2) 1.3465(11) 0.129(3) Uani 1 1 d . . . . .
H01J H 1.087911 0.839443 1.402244 0.155 Uiso 1 1 calc R U . . .
C32 C 1.2257(6) 0.82025(18) 1.3479(9) 0.096(2) Uani 1 1 d . . . . .
C33 C 1.2490(6) 0.7940(2) 1.2580(9) 0.098(2) Uani 1 1 d . . . . .
H01H H 1.326954 0.793562 1.249540 0.117 Uiso 1 1 calc R U . . .
C34 C 1.1608(5) 0.76834(17) 1.1804(8) 0.086(2) Uani 1 1 d . . . . .
H01G H 1.180494 0.750643 1.123780 0.104 Uiso 1 1 calc R U . . .
C35 C 1.3277(7) 0.84686(19) 1.4359(11) 0.143(4) Uani 1 1 d . . . . .
H01K H 1.404077 0.833978 1.488256 0.214 Uiso 1 1 calc R U . . .
H01L H 1.302400 0.859530 1.507533 0.214 Uiso 1 1 calc R U . . .
H01M H 1.340950 0.863863 1.367451 0.214 Uiso 1 1 calc R U . . .
C36 C -0.3709(4) 0.45915(12) -0.0977(5) 0.0437(11) Uani 1 1 d . . . . .
C37 C -0.3905(5) 0.44397(15) -0.2358(6) 0.0659(15) Uani 1 1 d . . . . .
H00R H -0.338768 0.450148 -0.287142 0.079 Uiso 1 1 calc R U . . .
C38 C -0.4873(5) 0.41940(15) -0.2990(6) 0.0667(15) Uani 1 1 d . . . . .
H00Y H -0.499244 0.409350 -0.392564 0.080 Uiso 1 1 calc R U . . .
C39 C -0.5654(4) 0.40959(13) -0.2272(6) 0.0542(13) Uani 1 1 d . . . . .
C40 C -0.5473(5) 0.42523(14) -0.0912(6) 0.0620(14) Uani 1 1 d . . . . .
H00T H -0.599942 0.419145 -0.041036 0.074 Uiso 1 1 calc R U . . .
C41 C -0.4517(4) 0.45004(14) -0.0264(5) 0.0555(13) Uani 1 1 d . . . . .
H00Q H -0.441831 0.460605 0.065672 0.067 Uiso 1 1 calc R U . . .
C42 C -0.6681(5) 0.38215(15) -0.2979(7) 0.0824(19) Uani 1 1 d . . . . .
H01A H -0.666417 0.364364 -0.224049 0.124 Uiso 1 1 calc R U . . .
H01B H -0.655249 0.370556 -0.380839 0.124 Uiso 1 1 calc R U . . .
H01C H -0.747959 0.394111 -0.333804 0.124 Uiso 1 1 calc R U . . .
B1 B -0.0674(5) 0.53945(14) 0.1241(6) 0.0428(13) Uani 1 1 d . . . . .
B2 B 0.7692(6) 0.68362(15) 0.9418(7) 0.0570(16) 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
F1 B1 1.379(6) . ?
F2 B1 1.397(6) . ?
F3 B2 1.383(7) . ?
F4 B2 1.403(7) . ?
N1 C1 1.360(6) . ?
N1 C4 1.389(5) . ?
N1 B1 1.525(6) . ?
N2 C6 1.393(5) . ?
N2 C9 1.351(5) . ?
N2 B1 1.550(6) . ?
N3 H006 0.8600 . ?
N3 C10 1.363(5) . ?
N3 C13 1.362(5) . ?
N4 N5 1.402(5) . ?
N4 C14 1.280(6) . ?
N5 C15 1.281(6) . ?
N6 H009 0.8600 . ?
N6 C16 1.361(6) . ?
N6 C19 1.384(6) . ?
N7 C20 1.361(6) . ?
N7 C23 1.402(6) . ?
N7 B2 1.548(7) . ?
N8 C25 1.386(6) . ?
N8 C28 1.348(6) . ?
N8 B2 1.516(7) . ?
C1 H00S 0.9300 . ?
C1 C2 1.366(7) . ?
C2 H012 0.9300 . ?
C3 C2 1.376(7) . ?
C3 H00W 0.9300 . ?
C4 C3 1.400(6) . ?
C5 C4 1.405(6) . ?
C6 C5 1.390(6) . ?
C6 C7 1.416(6) . ?
C7 H00K 0.9300 . ?
C7 C8 1.356(6) . ?
C8 H00M 0.9300 . ?
C9 C8 1.415(6) . ?
C10 C9 1.440(6) . ?
C10 C11 1.392(6) . ?
C11 H00P 0.9300 . ?
C12 C11 1.382(6) . ?
C12 H00O 0.9300 . ?
C13 C12 1.376(6) . ?
C14 C13 1.439(6) . ?
C14 H00G 0.9300 . ?
C15 H00U 0.9300 . ?
C15 C16 1.423(7) . ?
C16 C17 1.368(7) . ?
C17 H01E 0.9300 . ?
C17 C18 1.371(8) . ?
C18 H01F 0.9300 . ?
C19 C18 1.384(7) . ?
C20 C19 1.416(7) . ?
C20 C21 1.421(7) . ?
C21 H01D 0.9300 . ?
C22 C21 1.357(7) . ?
C22 H018 0.9300 . ?
C23 C22 1.407(7) . ?
C23 C24 1.387(7) . ?
C24 C29 1.492(7) . ?
C25 C24 1.399(7) . ?
C25 C26 1.392(7) . ?
C26 H019 0.9300 . ?
C27 C26 1.373(8) . ?
C27 H017 0.9300 . ?
C28 C27 1.381(8) . ?
C28 H011 0.9300 . ?
C29 C30 1.374(9) . ?
C29 C34 1.379(8) . ?
C30 H01I 0.9300 . ?
C30 C31 1.405(9) . ?
C31 H01J 0.9300 . ?
C32 C31 1.353(10) . ?
C32 C35 1.523(9) . ?
C33 C32 1.389(10) . ?
C33 H01H 0.9300 . ?
C34 C33 1.385(8) . ?
C34 H01G 0.9300 . ?
C35 H01K 0.9600 . ?
C35 H01L 0.9600 . ?
C35 H01M 0.9600 . ?
C36 C5 1.491(6) . ?
C36 C37 1.373(6) . ?
C36 C41 1.384(6) . ?
C37 H00R 0.9300 . ?
C37 C38 1.389(7) . ?
C38 H00Y 0.9300 . ?
C39 C38 1.368(7) . ?
C39 C40 1.365(7) . ?
C39 C42 1.513(7) . ?
C40 H00T 0.9300 . ?
C41 C40 1.388(7) . ?
C41 H00Q 0.9300 . ?
C42 H01A 0.9600 . ?
C42 H01B 0.9600 . ?
C42 H01C 0.9600 . ?

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
C1 N1 C4 107.7(4) . . ?
C1 N1 B1 126.2(4) . . ?
C4 N1 B1 125.9(4) . . ?
C6 N2 B1 122.9(3) . . ?
C9 N2 C6 107.3(3) . . ?
C9 N2 B1 129.8(4) . . ?
C10 N3 H006 125.0 . . ?
C13 N3 H006 125.0 . . ?
C13 N3 C10 109.9(4) . . ?
C14 N4 N5 111.5(4) . . ?
C15 N5 N4 111.5(4) . . ?
C16 N6 H009 125.0 . . ?
C16 N6 C19 110.1(4) . . ?
C19 N6 H009 125.0 . . ?
C20 N7 C23 107.2(4) . . ?
C20 N7 B2 128.9(4) . . ?
C23 N7 B2 123.8(4) . . ?
C25 N8 B2 126.0(4) . . ?
C28 N8 C25 107.5(4) . . ?
C28 N8 B2 126.4(4) . . ?
N1 C1 H00S 125.3 . . ?
N1 C1 C2 109.4(5) . . ?
C2 C1 H00S 125.3 . . ?
C1 C2 H012 125.9 . . ?
C1 C2 C3 108.2(5) . . ?
C3 C2 H012 125.9 . . ?
C2 C3 H00W 126.3 . . ?
C2 C3 C4 107.4(4) . . ?
C4 C3 H00W 126.3 . . ?
N1 C4 C3 107.4(4) . . ?
N1 C4 C5 119.7(4) . . ?
C3 C4 C5 132.9(4) . . ?
C4 C5 C36 119.6(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 C36 119.9(4) . . ?
N2 C6 C7 108.0(4) . . ?
C5 C6 N2 122.2(4) . . ?
C5 C6 C7 129.6(4) . . ?
C6 C7 H00K 126.1 . . ?
C8 C7 C6 107.8(4) . . ?
C8 C7 H00K 126.1 . . ?
C7 C8 H00M 126.3 . . ?
C7 C8 C9 107.3(4) . . ?
C9 C8 H00M 126.3 . . ?
N2 C9 C8 109.6(4) . . ?
N2 C9 C10 128.0(4) . . ?
C8 C9 C10 122.4(4) . . ?
N3 C10 C9 126.9(4) . . ?
N3 C10 C11 106.9(4) . . ?
C11 C10 C9 126.2(4) . . ?
C10 C11 H00P 126.2 . . ?
C12 C11 C10 107.6(4) . . ?
C12 C11 H00P 126.2 . . ?
C11 C12 H00O 125.9 . . ?
C13 C12 C11 108.2(4) . . ?
C13 C12 H00O 125.9 . . ?
N3 C13 C12 107.4(4) . . ?
N3 C13 C14 122.6(4) . . ?
C12 C13 C14 130.0(4) . . ?
N4 C14 C13 121.2(4) . . ?
N4 C14 H00G 119.4 . . ?
C13 C14 H00G 119.4 . . ?
N5 C15 H00U 119.0 . . ?
N5 C15 C16 122.0(5) . . ?
C16 C15 H00U 119.0 . . ?
N6 C16 C15 122.8(5) . . ?
N6 C16 C17 106.5(5) . . ?
C17 C16 C15 130.7(5) . . ?
C16 C17 H01E 125.2 . . ?
C16 C17 C18 109.5(5) . . ?
C18 C17 H01E 125.2 . . ?
C17 C18 H01F 126.1 . . ?
C17 C18 C19 107.8(5) . . ?
C19 C18 H01F 126.1 . . ?
N6 C19 C20 127.0(5) . . ?
C18 C19 N6 106.2(4) . . ?
C18 C19 C20 126.9(5) . . ?
N7 C20 C19 128.0(4) . . ?
N7 C20 C21 108.8(4) . . ?
C19 C20 C21 123.2(5) . . ?
C20 C21 H01D 126.1 . . ?
C22 C21 C20 107.9(5) . . ?
C22 C21 H01D 126.1 . . ?
C21 C22 H018 126.1 . . ?
C21 C22 C23 107.8(5) . . ?
C23 C22 H018 126.1 . . ?
N7 C23 C22 108.3(5) . . ?
C24 C23 N7 121.3(4) . . ?
C24 C23 C22 130.3(5) . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 C29 120.4(5) . . ?
C25 C24 C29 118.9(5) . . ?
N8 C25 C24 120.3(5) . . ?
N8 C25 C26 107.6(4) . . ?
C26 C25 C24 132.0(5) . . ?
C25 C26 H019 126.1 . . ?
C27 C26 C25 107.9(5) . . ?
C27 C26 H019 126.1 . . ?
C26 C27 H017 126.5 . . ?
C26 C27 C28 107.1(5) . . ?
C28 C27 H017 126.5 . . ?
N8 C28 C27 109.9(5) . . ?
N8 C28 H011 125.1 . . ?
C27 C28 H011 125.1 . . ?
C30 C29 C24 120.8(5) . . ?
C30 C29 C34 119.4(5) . . ?
C34 C29 C24 119.8(5) . . ?
C29 C30 H01I 120.4 . . ?
C29 C30 C31 119.1(7) . . ?
C31 C30 H01I 120.4 . . ?
C30 C31 H01J 118.6 . . ?
C32 C31 C30 122.8(8) . . ?
C32 C31 H01J 118.6 . . ?
C31 C32 C33 116.3(7) . . ?
C31 C32 C35 123.1(8) . . ?
C33 C32 C35 120.5(7) . . ?
C32 C33 H01H 118.7 . . ?
C34 C33 C32 122.6(7) . . ?
C34 C33 H01H 118.7 . . ?
C29 C34 C33 119.3(6) . . ?
C29 C34 H01G 120.3 . . ?
C33 C34 H01G 120.3 . . ?
C32 C35 H01K 109.5 . . ?
C32 C35 H01L 109.5 . . ?
C32 C35 H01M 109.5 . . ?
H01K C35 H01L 109.5 . . ?
H01K C35 H01M 109.5 . . ?
H01L C35 H01M 109.5 . . ?
C37 C36 C5 120.8(4) . . ?
C37 C36 C41 118.3(4) . . ?
C41 C36 C5 120.8(4) . . ?
C36 C37 H00R 119.9 . . ?
C36 C37 C38 120.2(5) . . ?
C38 C37 H00R 119.9 . . ?
C37 C38 H00Y 119.1 . . ?
C39 C38 C37 121.7(5) . . ?
C39 C38 H00Y 119.1 . . ?
C38 C39 C42 120.3(5) . . ?
C40 C39 C38 118.0(5) . . ?
C40 C39 C42 121.8(5) . . ?
C39 C40 H00T 119.3 . . ?
C39 C40 C41 121.3(5) . . ?
C41 C40 H00T 119.3 . . ?
C36 C41 C40 120.4(5) . . ?
C36 C41 H00Q 119.8 . . ?
C40 C41 H00Q 119.8 . . ?
C39 C42 H01A 109.5 . . ?
C39 C42 H01B 109.5 . . ?
C39 C42 H01C 109.5 . . ?
H01A C42 H01B 109.5 . . ?
H01A C42 H01C 109.5 . . ?
H01B C42 H01C 109.5 . . ?
F1 B1 F2 106.9(4) . . ?
F1 B1 N1 110.6(4) . . ?
F1 B1 N2 111.2(4) . . ?
F2 B1 N1 111.7(4) . . ?
F2 B1 N2 108.8(4) . . ?
N1 B1 N2 107.7(4) . . ?
F3 B2 F4 106.9(4) . . ?
F3 B2 N7 110.5(5) . . ?
F3 B2 N8 111.5(5) . . ?
F4 B2 N7 109.4(4) . . ?
F4 B2 N8 110.7(5) . . ?
N8 B2 N7 107.9(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 C1 C2 C3 -0.1(7) . . . . ?
N1 C4 C3 C2 -0.7(6) . . . . ?
N2 C6 C5 C4 2.0(7) . . . . ?
N2 C6 C5 C36 -178.4(4) . . . . ?
N2 C6 C7 C8 0.1(5) . . . . ?
N2 C9 C8 C7 -1.3(5) . . . . ?
N3 C10 C9 N2 3.5(8) . . . . ?
N3 C10 C9 C8 -175.2(4) . . . . ?
N3 C10 C11 C12 -0.7(5) . . . . ?
N3 C13 C12 C11 -0.9(5) . . . . ?
N4 N5 C15 C16 179.9(5) . . . . ?
N4 C14 C13 N3 -3.2(7) . . . . ?
N4 C14 C13 C12 178.9(5) . . . . ?
N5 N4 C14 C13 -178.5(4) . . . . ?
N5 C15 C16 N6 1.2(9) . . . . ?
N5 C15 C16 C17 -175.4(7) . . . . ?
N6 C16 C17 C18 -0.9(8) . . . . ?
N6 C19 C18 C17 -1.0(8) . . . . ?
N7 C20 C19 N6 11.1(10) . . . . ?
N7 C20 C19 C18 -167.6(6) . . . . ?
N7 C20 C21 C22 2.1(7) . . . . ?
N7 C23 C22 C21 0.0(7) . . . . ?
N7 C23 C24 C25 -2.3(9) . . . . ?
N7 C23 C24 C29 175.9(5) . . . . ?
N8 C25 C24 C23 -0.6(9) . . . . ?
N8 C25 C24 C29 -178.8(5) . . . . ?
N8 C25 C26 C27 0.2(7) . . . . ?
N8 C28 C27 C26 -0.4(8) . . . . ?
C1 N1 C4 C3 0.6(5) . . . . ?
C1 N1 C4 C5 178.8(4) . . . . ?
C1 N1 B1 F1 -52.3(6) . . . . ?
C1 N1 B1 F2 66.7(6) . . . . ?
C1 N1 B1 N2 -173.9(4) . . . . ?
C4 N1 C1 C2 -0.3(6) . . . . ?
C4 N1 B1 F1 133.5(4) . . . . ?
C4 N1 B1 F2 -107.5(5) . . . . ?
C4 N1 B1 N2 11.9(6) . . . . ?
C4 C3 C2 C1 0.5(6) . . . . ?
C5 C4 C3 C2 -178.6(5) . . . . ?
C5 C6 C7 C8 175.4(5) . . . . ?
C5 C36 C37 C38 179.2(5) . . . . ?
C5 C36 C41 C40 -178.7(4) . . . . ?
C6 N2 C9 C8 1.4(5) . . . . ?
C6 N2 C9 C10 -177.4(4) . . . . ?
C6 N2 B1 F1 -132.8(4) . . . . ?
C6 N2 B1 F2 109.7(4) . . . . ?
C6 N2 B1 N1 -11.4(6) . . . . ?
C6 C5 C4 N1 -1.9(7) . . . . ?
C6 C5 C4 C3 175.7(5) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C6 C5 C4 -172.7(5) . . . . ?
C7 C6 C5 C36 6.9(7) . . . . ?
C9 N2 C6 C5 -176.6(4) . . . . ?
C9 N2 C6 C7 -1.0(5) . . . . ?
C9 N2 B1 F1 50.1(6) . . . . ?
C9 N2 B1 F2 -67.4(6) . . . . ?
C9 N2 B1 N1 171.4(4) . . . . ?
C9 C10 C11 C12 -179.0(4) . . . . ?
C10 N3 C13 C12 0.5(5) . . . . ?
C10 N3 C13 C14 -177.9(4) . . . . ?
C10 C9 C8 C7 177.5(4) . . . . ?
C11 C10 C9 N2 -178.5(5) . . . . ?
C11 C10 C9 C8 2.8(7) . . . . ?
C13 N3 C10 C9 178.5(4) . . . . ?
C13 N3 C10 C11 0.1(5) . . . . ?
C13 C12 C11 C10 1.0(6) . . . . ?
C14 N4 N5 C15 167.2(5) . . . . ?
C14 C13 C12 C11 177.3(5) . . . . ?
C15 C16 C17 C18 176.1(6) . . . . ?
C16 N6 C19 C18 0.4(7) . . . . ?
C16 N6 C19 C20 -178.5(5) . . . . ?
C16 C17 C18 C19 1.2(9) . . . . ?
C19 N6 C16 C15 -177.0(5) . . . . ?
C19 N6 C16 C17 0.3(7) . . . . ?
C19 C20 C21 C22 -176.8(6) . . . . ?
C20 N7 C23 C22 1.3(6) . . . . ?
C20 N7 C23 C24 -174.3(5) . . . . ?
C20 N7 B2 F3 54.4(7) . . . . ?
C20 N7 B2 F4 -63.1(7) . . . . ?
C20 N7 B2 N8 176.5(5) . . . . ?
C20 C19 C18 C17 177.9(6) . . . . ?
C21 C20 C19 N6 -170.3(6) . . . . ?
C21 C20 C19 C18 11.0(10) . . . . ?
C22 C23 C24 C25 -176.8(6) . . . . ?
C22 C23 C24 C29 1.3(10) . . . . ?
C23 N7 C20 C19 176.8(6) . . . . ?
C23 N7 C20 C21 -2.1(6) . . . . ?
C23 N7 B2 F3 -120.8(5) . . . . ?
C23 N7 B2 F4 121.8(5) . . . . ?
C23 N7 B2 N8 1.4(7) . . . . ?
C23 C22 C21 C20 -1.3(7) . . . . ?
C23 C24 C29 C30 68.4(9) . . . . ?
C23 C24 C29 C34 -108.9(7) . . . . ?
C24 C23 C22 C21 175.1(6) . . . . ?
C24 C25 C26 C27 176.9(7) . . . . ?
C24 C29 C30 C31 176.0(7) . . . . ?
C24 C29 C34 C33 -178.6(6) . . . . ?
C25 N8 C28 C27 0.6(7) . . . . ?
C25 N8 B2 F3 117.1(6) . . . . ?
C25 N8 B2 F4 -124.0(5) . . . . ?
C25 N8 B2 N7 -4.4(8) . . . . ?
C25 C24 C29 C30 -113.4(7) . . . . ?
C25 C24 C29 C34 69.3(8) . . . . ?
C26 C25 C24 C23 -176.9(6) . . . . ?
C26 C25 C24 C29 4.9(10) . . . . ?
C28 N8 C25 C24 -177.6(5) . . . . ?
C28 N8 C25 C26 -0.5(7) . . . . ?
C28 N8 B2 F3 -60.6(7) . . . . ?
C28 N8 B2 F4 58.3(7) . . . . ?
C28 N8 B2 N7 177.9(5) . . . . ?
C28 C27 C26 C25 0.1(8) . . . . ?
C29 C30 C31 C32 3.3(14) . . . . ?
C29 C34 C33 C32 2.1(11) . . . . ?
C30 C29 C34 C33 4.0(10) . . . . ?
C33 C32 C31 C30 2.6(13) . . . . ?
C34 C29 C30 C31 -6.6(11) . . . . ?
C34 C33 C32 C31 -5.3(12) . . . . ?
C34 C33 C32 C35 177.5(7) . . . . ?
C35 C32 C31 C30 179.7(8) . . . . ?
C36 C5 C4 N1 178.4(4) . . . . ?
C36 C5 C4 C3 -3.9(8) . . . . ?
C36 C37 C38 C39 0.0(9) . . . . ?
C36 C41 C40 C39 -0.9(8) . . . . ?
C37 C36 C5 C4 62.7(6) . . . . ?
C37 C36 C5 C6 -117.0(5) . . . . ?
C37 C36 C41 C40 2.1(7) . . . . ?
C38 C39 C40 C41 -0.7(8) . . . . ?
C40 C39 C38 C37 1.2(8) . . . . ?
C41 C36 C5 C4 -116.5(5) . . . . ?
C41 C36 C5 C6 63.9(6) . . . . ?
C41 C36 C37 C38 -1.6(8) . . . . ?
C42 C39 C38 C37 -178.7(5) . . . . ?
C42 C39 C40 C41 179.2(5) . . . . ?
B1 N1 C1 C2 -175.4(5) . . . . ?
B1 N1 C4 C3 175.7(4) . . . . ?
B1 N1 C4 C5 -6.1(7) . . . . ?
B1 N2 C6 C5 5.7(6) . . . . ?
B1 N2 C6 C7 -178.6(4) . . . . ?
B1 N2 C9 C8 178.9(4) . . . . ?
B1 N2 C9 C10 0.1(7) . . . . ?
B2 N7 C20 C19 1.0(10) . . . . ?
B2 N7 C20 C21 -177.8(5) . . . . ?
B2 N7 C23 C22 177.3(5) . . . . ?
B2 N7 C23 C24 1.7(8) . . . . ?
B2 N8 C25 C24 4.3(9) . . . . ?
B2 N8 C25 C26 -178.6(5) . . . . ?
B2 N8 C28 C27 178.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane:Chloroform'
_exptl_crystal_preparation       Luminescent
