# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_yt-2
_database_code_depnum_ccdc_archive 'CCDC 2128922'
loop_
_audit_author_name
_audit_author_address
'Xin-Dong Jiang'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H41 B F2 N4'
_chemical_formula_sum            'C45 H41 B F2 N4'
_chemical_formula_weight         686.63
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.3953(3)
_cell_length_b                   23.4385(8)
_cell_length_c                   20.7039(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.181(3)
_cell_angle_gamma                90
_cell_volume                     3552.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      73.6510
_cell_measurement_theta_min      2.8140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14389
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.920
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  31.00   1.00    1.83    --  -41.11  57.00-150.00   26
  2  ω    -69.00 -41.00   1.00    1.83    --  -41.11  57.00-150.00   28
  3  ω    -87.00  -2.00   1.00    1.83    --  -41.11 125.00-150.00   85
  4  ω   -115.00 -24.00   1.00    1.83    --  -41.11 -38.00  60.00   91
  5  ω   -100.00 -74.00   1.00    1.83    --  -41.11-139.00-177.00   26
  6  ω     75.00 129.00   1.00    2.00    --  107.58 -61.00-180.00   54
  7  ω     77.00 104.00   1.00    2.00    --  107.58 -94.00 -90.00   27
  8  ω     37.00 107.00   1.00    2.00    --  107.58 -94.00-180.00   70
  9  ω     35.00 128.00   1.00    2.00    --  107.58 -45.00 -60.00   93
 10  ω     44.00 161.00   1.00    2.00    --  107.58   0.00 -60.00  117
 11  ω     35.00 118.00   1.00    2.00    --  107.58-125.00 150.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1058557000
_diffrn_orient_matrix_UB_12      0.0555721000
_diffrn_orient_matrix_UB_13      0.0082922000
_diffrn_orient_matrix_UB_21      0.1632176000
_diffrn_orient_matrix_UB_22      0.0351020000
_diffrn_orient_matrix_UB_23      -0.0167460000
_diffrn_orient_matrix_UB_31      -0.0801329000
_diffrn_orient_matrix_UB_32      -0.0018541000
_diffrn_orient_matrix_UB_33      -0.0727836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4926
_reflns_number_total             6949
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      0.980
_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)+(0.0975P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C36(H36),
  C37(H37), C39(H39), C40(H40), C42(H42), C43(H43)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C)
;
_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
F1 F 0.39981(19) 0.21441(6) 0.70035(6) 0.0342(3) Uani 1 1 d . . . . .
F2 F 0.7072(2) 0.22533(6) 0.72076(6) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.5644(3) 0.22242(8) 0.60817(8) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.5881(2) 0.13478(8) 0.67804(8) 0.0234(4) Uani 1 1 d . . . . .
N3 N 0.3843(3) 0.56873(9) 0.77252(10) 0.0367(5) Uani 1 1 d . . . . .
N4 N 0.4943(3) 0.17429(10) 1.09956(10) 0.0430(6) Uani 1 1 d . . . . .
C1 C 0.5940(3) 0.22345(9) 0.50064(10) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.6443(3) 0.21162(9) 0.43616(10) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.7723(3) 0.17073(10) 0.42455(11) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.824212 0.147227 0.458385 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8234(3) 0.16471(10) 0.36284(11) 0.0302(5) Uani 1 1 d . . . . .
H4 H 0.910087 0.137640 0.355469 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7441(4) 0.19935(10) 0.31240(11) 0.0330(5) Uani 1 1 d . . . . .
H5 H 0.776714 0.195178 0.270901 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6167(3) 0.24016(10) 0.32343(11) 0.0312(5) Uani 1 1 d . . . . .
H6 H 0.562713 0.262694 0.289021 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5684(3) 0.24783(10) 0.38516(10) 0.0257(5) Uani 1 1 d . . . . .
C8 C 0.4358(3) 0.29311(10) 0.40002(11) 0.0309(5) Uani 1 1 d . . . . .
H8A H 0.316860 0.275857 0.400782 0.037 Uiso 1 1 calc R U . . .
H8B H 0.423396 0.321442 0.365521 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4973(3) 0.32282(10) 0.46596(10) 0.0276(5) Uani 1 1 d . . . . .
H9A H 0.604766 0.345938 0.463286 0.033 Uiso 1 1 calc R U . . .
H9B H 0.400904 0.347513 0.476935 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5402(3) 0.27748(9) 0.51751(10) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.5292(3) 0.27696(9) 0.58522(11) 0.0239(5) Uani 1 1 d . . . . .
C12 C 0.6021(3) 0.18850(9) 0.55703(10) 0.0230(5) Uani 1 1 d . . . . .
C13 C 0.6244(3) 0.12997(9) 0.56475(10) 0.0236(5) Uani 1 1 d . . . . .
H13 H 0.645072 0.108201 0.528968 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6171(3) 0.10278(9) 0.62364(10) 0.0233(5) Uani 1 1 d . . . . .
C15 C 0.6268(3) 0.04396(9) 0.64207(11) 0.0240(5) Uani 1 1 d . . . . .
C16 C 0.6675(3) -0.00701(10) 0.60576(11) 0.0255(5) Uani 1 1 d . . . . .
C17 C 0.7501(3) -0.00607(11) 0.54934(11) 0.0321(5) Uani 1 1 d . . . . .
H17 H 0.775119 0.028808 0.531099 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7959(4) -0.05631(11) 0.51977(12) 0.0367(6) Uani 1 1 d . . . . .
H18 H 0.848989 -0.054926 0.481698 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7619(3) -0.10862(11) 0.54737(13) 0.0363(6) Uani 1 1 d . . . . .
H19 H 0.792483 -0.142398 0.527995 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6823(3) -0.11002(10) 0.60377(12) 0.0331(6) Uani 1 1 d . . . . .
H20 H 0.660486 -0.145083 0.622242 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6339(3) -0.06023(10) 0.63361(11) 0.0285(5) Uani 1 1 d . . . . .
C22 C 0.5362(4) -0.06250(10) 0.69236(12) 0.0338(5) Uani 1 1 d . . . . .
H22A H 0.563600 -0.098685 0.714320 0.041 Uiso 1 1 calc R U . . .
H22B H 0.405701 -0.061405 0.677739 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5850(3) -0.01429(10) 0.74177(11) 0.0275(5) Uani 1 1 d . . . . .
H23A H 0.492670 -0.011670 0.770540 0.033 Uiso 1 1 calc R U . . .
H23B H 0.701345 -0.022414 0.768162 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5966(3) 0.04126(10) 0.70658(10) 0.0243(5) Uani 1 1 d . . . . .
C25 C 0.5788(3) 0.09802(10) 0.72926(10) 0.0231(5) Uani 1 1 d . . . . .
C26 C 0.5558(3) 0.11970(10) 0.79234(10) 0.0262(5) Uani 1 1 d . . . . .
H26 H 0.536895 0.158765 0.795554 0.031 Uiso 1 1 calc R U . . .
C27 C 0.5588(3) 0.08875(10) 0.84756(11) 0.0306(5) Uani 1 1 d . . . . .
H27 H 0.577499 0.049653 0.844613 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5354(3) 0.11147(10) 0.91121(11) 0.0286(5) Uani 1 1 d . . . . .
C29 C 0.5057(3) 0.16924(10) 0.92273(11) 0.0294(5) Uani 1 1 d . . . . .
H29 H 0.491730 0.194386 0.887630 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4965(3) 0.19015(11) 0.98427(11) 0.0306(5) Uani 1 1 d . . . . .
H30 H 0.481333 0.229120 0.990064 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5096(3) 0.15331(11) 1.03890(11) 0.0316(5) Uani 1 1 d . . . . .
C32 C 0.5356(4) 0.09527(11) 1.02738(12) 0.0390(6) Uani 1 1 d . . . . .
H32 H 0.542875 0.069663 1.061962 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5508(4) 0.07529(11) 0.96556(12) 0.0391(6) Uani 1 1 d . . . . .
H33 H 0.571894 0.036619 0.959880 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5176(4) 0.23440(13) 1.11368(13) 0.0461(7) Uani 1 1 d . . . . .
H34A H 0.630697 0.247220 1.100954 0.069 Uiso 1 1 calc R U . . .
H34B H 0.519581 0.240633 1.159605 0.069 Uiso 1 1 calc R U . . .
H34C H 0.418112 0.255317 1.089872 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4888(4) 0.13607(14) 1.15407(12) 0.0481(8) Uani 1 1 d . . . . .
H35A H 0.402194 0.106157 1.141537 0.072 Uiso 1 1 calc R U . . .
H35B H 0.452786 0.156889 1.190096 0.072 Uiso 1 1 calc R U . . .
H35C H 0.607634 0.119804 1.166768 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4984(3) 0.32269(10) 0.62869(11) 0.0261(5) Uani 1 1 d . . . . .
H36 H 0.479662 0.313064 0.670818 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4946(3) 0.37846(10) 0.61276(11) 0.0289(5) Uani 1 1 d . . . . .
H37 H 0.508606 0.387246 0.569953 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4710(3) 0.42626(10) 0.65532(11) 0.0276(5) Uani 1 1 d . . . . .
C39 C 0.4611(3) 0.42078(10) 0.72237(11) 0.0285(5) Uani 1 1 d . . . . .
H39 H 0.472661 0.384699 0.741204 0.034 Uiso 1 1 calc R U . . .
C40 C 0.4351(3) 0.46691(10) 0.76107(11) 0.0274(5) Uani 1 1 d . . . . .
H40 H 0.430814 0.461357 0.805301 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4147(3) 0.52266(10) 0.73480(12) 0.0293(5) Uani 1 1 d . . . . .
C42 C 0.4293(4) 0.52858(11) 0.66820(12) 0.0367(6) Uani 1 1 d . . . . .
H42 H 0.421411 0.564708 0.649432 0.044 Uiso 1 1 calc R U . . .
C43 C 0.4550(4) 0.48174(10) 0.63013(11) 0.0353(6) Uani 1 1 d . . . . .
H43 H 0.462071 0.487247 0.586076 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4101(4) 0.62604(10) 0.74887(13) 0.0385(6) Uani 1 1 d . . . . .
H44A H 0.535542 0.631083 0.742916 0.058 Uiso 1 1 calc R U . . .
H44B H 0.378963 0.653316 0.780069 0.058 Uiso 1 1 calc R U . . .
H44C H 0.333057 0.631626 0.707972 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3730(4) 0.56330(11) 0.84125(12) 0.0358(6) Uani 1 1 d . . . . .
H45A H 0.298523 0.530964 0.848251 0.054 Uiso 1 1 calc R U . . .
H45B H 0.319631 0.597229 0.856398 0.054 Uiso 1 1 calc R U . . .
H45C H 0.493339 0.558111 0.864831 0.054 Uiso 1 1 calc R U . . .
B1 B 0.5643(4) 0.20045(11) 0.67894(12) 0.0252(5) 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 1.392(3) . ?
F2 B1 1.395(3) . ?
N1 C11 1.375(3) . ?
N1 C12 1.384(3) . ?
N1 B1 1.553(3) . ?
N2 C14 1.395(3) . ?
N2 C25 1.375(3) . ?
N2 B1 1.550(3) . ?
N3 C41 1.370(3) . ?
N3 C44 1.452(3) . ?
N3 C45 1.443(3) . ?
N4 C31 1.368(3) . ?
N4 C34 1.444(4) . ?
N4 C35 1.446(3) . ?
C1 C2 1.462(3) . ?
C1 C10 1.387(3) . ?
C1 C12 1.421(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.408(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(3) . ?
C7 C8 1.507(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.542(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(3) . ?
C10 C11 1.416(3) . ?
C11 C36 1.439(3) . ?
C12 C13 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C14 C15 1.429(3) . ?
C15 C16 1.465(3) . ?
C15 C24 1.387(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.411(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(3) . ?
C21 C22 1.501(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.533(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.500(3) . ?
C24 C25 1.423(3) . ?
C25 C26 1.434(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.352(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.454(3) . ?
C28 C29 1.398(3) . ?
C28 C33 1.401(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.415(3) . ?
C31 C32 1.399(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.347(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.451(3) . ?
C38 C39 1.406(3) . ?
C38 C43 1.400(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.415(3) . ?
C41 C42 1.405(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 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
C11 N1 C12 108.57(17) . . ?
C11 N1 B1 127.49(18) . . ?
C12 N1 B1 123.94(18) . . ?
C14 N2 B1 125.06(18) . . ?
C25 N2 C14 108.41(18) . . ?
C25 N2 B1 126.49(18) . . ?
C41 N3 C44 119.8(2) . . ?
C41 N3 C45 122.0(2) . . ?
C45 N3 C44 116.3(2) . . ?
C31 N4 C34 120.9(2) . . ?
C31 N4 C35 120.6(2) . . ?
C34 N4 C35 117.5(2) . . ?
C10 C1 C2 121.5(2) . . ?
C10 C1 C12 107.44(19) . . ?
C12 C1 C2 130.9(2) . . ?
C3 C2 C1 123.8(2) . . ?
C3 C2 C7 119.6(2) . . ?
C7 C2 C1 116.40(19) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C8 118.24(19) . . ?
C6 C7 C2 119.1(2) . . ?
C6 C7 C8 122.7(2) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C7 C8 C9 112.34(19) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 C8 108.32(18) . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C1 C10 C9 120.29(19) . . ?
C1 C10 C11 107.48(19) . . ?
C11 C10 C9 132.2(2) . . ?
N1 C11 C10 108.40(19) . . ?
N1 C11 C36 121.01(19) . . ?
C10 C11 C36 130.5(2) . . ?
N1 C12 C1 107.93(18) . . ?
N1 C12 C13 120.88(19) . . ?
C13 C12 C1 130.9(2) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.5(2) . . ?
C14 C13 H13 118.7 . . ?
N2 C14 C15 108.11(18) . . ?
C13 C14 N2 119.57(19) . . ?
C13 C14 C15 132.3(2) . . ?
C14 C15 C16 131.0(2) . . ?
C24 C15 C14 107.0(2) . . ?
C24 C15 C16 122.0(2) . . ?
C17 C16 C15 124.3(2) . . ?
C17 C16 C21 118.7(2) . . ?
C21 C16 C15 116.7(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C22 119.7(2) . . ?
C20 C21 C16 119.3(2) . . ?
C20 C21 C22 120.9(2) . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C21 C22 C23 114.8(2) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.88(18) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C15 C24 C23 122.4(2) . . ?
C15 C24 C25 108.06(19) . . ?
C25 C24 C23 129.6(2) . . ?
N2 C25 C24 108.31(18) . . ?
N2 C25 C26 120.4(2) . . ?
C24 C25 C26 131.3(2) . . ?
C25 C26 H26 116.9 . . ?
C27 C26 C25 126.2(2) . . ?
C27 C26 H26 116.9 . . ?
C26 C27 H27 117.3 . . ?
C26 C27 C28 125.5(2) . . ?
C28 C27 H27 117.3 . . ?
C29 C28 C27 123.5(2) . . ?
C29 C28 C33 116.5(2) . . ?
C33 C28 C27 120.0(2) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(2) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
N4 C31 C30 120.6(2) . . ?
N4 C31 C32 122.5(2) . . ?
C32 C31 C30 116.9(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 H33 119.0 . . ?
C32 C33 C28 122.1(2) . . ?
C32 C33 H33 119.0 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C36 H36 117.7 . . ?
C37 C36 C11 124.7(2) . . ?
C37 C36 H36 117.7 . . ?
C36 C37 H37 116.5 . . ?
C36 C37 C38 126.9(2) . . ?
C38 C37 H37 116.5 . . ?
C39 C38 C37 123.8(2) . . ?
C43 C38 C37 120.1(2) . . ?
C43 C38 C39 116.1(2) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.3(2) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(2) . . ?
C41 C40 H40 119.4 . . ?
N3 C41 C40 121.7(2) . . ?
N3 C41 C42 121.6(2) . . ?
C42 C41 C40 116.7(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(2) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 H43 118.8 . . ?
C42 C43 C38 122.5(2) . . ?
C42 C43 H43 118.8 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F1 B1 F2 108.87(19) . . ?
F1 B1 N1 109.89(19) . . ?
F1 B1 N2 110.06(19) . . ?
F2 B1 N1 110.18(19) . . ?
F2 B1 N2 110.20(19) . . ?
N2 B1 N1 107.63(18) . . ?

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 C11 C36 C37 167.9(2) . . . . ?
N1 C12 C13 C14 -2.4(3) . . . . ?
N2 C14 C15 C16 -175.2(2) . . . . ?
N2 C14 C15 C24 2.2(2) . . . . ?
N2 C25 C26 C27 -174.5(2) . . . . ?
N3 C41 C42 C43 -178.2(2) . . . . ?
N4 C31 C32 C33 -180.0(3) . . . . ?
C1 C2 C3 C4 -175.2(2) . . . . ?
C1 C2 C7 C6 177.5(2) . . . . ?
C1 C2 C7 C8 -3.2(3) . . . . ?
C1 C10 C11 N1 -3.8(3) . . . . ?
C1 C10 C11 C36 172.8(2) . . . . ?
C1 C12 C13 C14 -175.7(2) . . . . ?
C2 C1 C10 C9 11.8(3) . . . . ?
C2 C1 C10 C11 -171.0(2) . . . . ?
C2 C1 C12 N1 171.3(2) . . . . ?
C2 C1 C12 C13 -14.8(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C2 C7 C8 C9 41.8(3) . . . . ?
C3 C2 C7 C6 3.0(3) . . . . ?
C3 C2 C7 C8 -177.7(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C2 -3.1(4) . . . . ?
C5 C6 C7 C8 177.7(2) . . . . ?
C6 C7 C8 C9 -138.9(2) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C7 C8 C9 C10 -51.3(3) . . . . ?
C8 C9 C10 C1 26.3(3) . . . . ?
C8 C9 C10 C11 -150.1(2) . . . . ?
C9 C10 C11 N1 173.0(2) . . . . ?
C9 C10 C11 C36 -10.3(4) . . . . ?
C10 C1 C2 C3 149.1(2) . . . . ?
C10 C1 C2 C7 -25.1(3) . . . . ?
C10 C1 C12 N1 -3.6(2) . . . . ?
C10 C1 C12 C13 170.3(2) . . . . ?
C10 C11 C36 C37 -8.3(4) . . . . ?
C11 N1 C12 C1 1.3(2) . . . . ?
C11 N1 C12 C13 -173.4(2) . . . . ?
C11 N1 B1 F1 53.3(3) . . . . ?
C11 N1 B1 F2 -66.7(3) . . . . ?
C11 N1 B1 N2 173.1(2) . . . . ?
C11 C36 C37 C38 -177.5(2) . . . . ?
C12 N1 C11 C10 1.5(3) . . . . ?
C12 N1 C11 C36 -175.5(2) . . . . ?
C12 N1 B1 F1 -127.0(2) . . . . ?
C12 N1 B1 F2 113.0(2) . . . . ?
C12 N1 B1 N2 -7.2(3) . . . . ?
C12 C1 C2 C3 -25.2(4) . . . . ?
C12 C1 C2 C7 160.7(2) . . . . ?
C12 C1 C10 C9 -172.8(2) . . . . ?
C12 C1 C10 C11 4.5(3) . . . . ?
C12 C13 C14 N2 -0.6(3) . . . . ?
C12 C13 C14 C15 176.4(2) . . . . ?
C13 C14 C15 C16 7.5(4) . . . . ?
C13 C14 C15 C24 -175.1(2) . . . . ?
C14 N2 C25 C24 -1.8(2) . . . . ?
C14 N2 C25 C26 177.89(19) . . . . ?
C14 N2 B1 F1 123.9(2) . . . . ?
C14 N2 B1 F2 -116.0(2) . . . . ?
C14 N2 B1 N1 4.1(3) . . . . ?
C14 C15 C16 C17 16.8(4) . . . . ?
C14 C15 C16 C21 -168.8(2) . . . . ?
C14 C15 C24 C23 176.15(19) . . . . ?
C14 C15 C24 C25 -3.3(2) . . . . ?
C15 C16 C17 C18 175.7(2) . . . . ?
C15 C16 C21 C20 -175.4(2) . . . . ?
C15 C16 C21 C22 8.4(3) . . . . ?
C15 C24 C25 N2 3.3(3) . . . . ?
C15 C24 C25 C26 -176.4(2) . . . . ?
C16 C15 C24 C23 -6.1(3) . . . . ?
C16 C15 C24 C25 174.39(19) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C16 C21 C22 C23 -37.5(3) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C16 C21 C22 -176.8(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C16 -0.2(3) . . . . ?
C19 C20 C21 C22 175.9(2) . . . . ?
C20 C21 C22 C23 146.4(2) . . . . ?
C21 C16 C17 C18 1.3(3) . . . . ?
C21 C22 C23 C24 42.0(3) . . . . ?
C22 C23 C24 C15 -22.0(3) . . . . ?
C22 C23 C24 C25 157.3(2) . . . . ?
C23 C24 C25 N2 -176.2(2) . . . . ?
C23 C24 C25 C26 4.1(4) . . . . ?
C24 C15 C16 C17 -160.3(2) . . . . ?
C24 C15 C16 C21 14.1(3) . . . . ?
C24 C25 C26 C27 5.1(4) . . . . ?
C25 N2 C14 C13 177.5(2) . . . . ?
C25 N2 C14 C15 -0.2(2) . . . . ?
C25 N2 B1 F1 -54.0(3) . . . . ?
C25 N2 B1 F2 66.1(3) . . . . ?
C25 N2 B1 N1 -173.73(19) . . . . ?
C25 C26 C27 C28 179.9(2) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C26 C27 C28 C33 -176.7(2) . . . . ?
C27 C28 C29 C30 -175.4(2) . . . . ?
C27 C28 C33 C32 177.8(3) . . . . ?
C28 C29 C30 C31 -2.5(4) . . . . ?
C29 C28 C33 C32 0.7(4) . . . . ?
C29 C30 C31 N4 -177.8(2) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C31 C32 C33 C28 -2.0(4) . . . . ?
C33 C28 C29 C30 1.6(4) . . . . ?
C34 N4 C31 C30 -18.2(4) . . . . ?
C34 N4 C31 C32 162.9(3) . . . . ?
C35 N4 C31 C30 173.6(2) . . . . ?
C35 N4 C31 C32 -5.4(4) . . . . ?
C36 C37 C38 C39 4.7(4) . . . . ?
C36 C37 C38 C43 -174.7(2) . . . . ?
C37 C38 C39 C40 -178.7(2) . . . . ?
C37 C38 C43 C42 178.9(2) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C38 C43 C42 -0.6(4) . . . . ?
C39 C40 C41 N3 178.4(2) . . . . ?
C39 C40 C41 C42 -2.3(4) . . . . ?
C40 C41 C42 C43 2.5(4) . . . . ?
C41 C42 C43 C38 -1.0(4) . . . . ?
C43 C38 C39 C40 0.8(4) . . . . ?
C44 N3 C41 C40 164.3(2) . . . . ?
C44 N3 C41 C42 -14.9(4) . . . . ?
C45 N3 C41 C40 0.6(4) . . . . ?
C45 N3 C41 C42 -178.6(2) . . . . ?
B1 N1 C11 C10 -178.7(2) . . . . ?
B1 N1 C11 C36 4.3(3) . . . . ?
B1 N1 C12 C1 -178.5(2) . . . . ?
B1 N1 C12 C13 6.9(3) . . . . ?
B1 N2 C14 C13 -0.7(3) . . . . ?
B1 N2 C14 C15 -178.4(2) . . . . ?
B1 N2 C25 C24 176.3(2) . . . . ?
B1 N2 C25 C26 -4.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.800
_oxdiff_exptl_absorpt_empirical_full_min 0.436
