# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_nt0926_UHasselt_sample1_reMo
_database_code_depnum_ccdc_archive 'CCDC 2122792'
loop_
_audit_author_name
_audit_author_address
'Nikolay Tumanov'
;Universite de Namur
Belgium
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"bis(10,10'-(((1E,1'E)-(5,5-difluoro-10-mesityl-1,9-dimethyl-5H-4λ⁴,5λ⁴-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine-3,7-diyl)bis(ethene-2,1-diyl))bis(4,1-phenylene)) bis(9,9-dimethyl-9,10-dihydroacridine)) penta(tetrahydrofuran)solvate"
_chemical_name_common            
"bis(10,10'-(((1E,1'E)-(5,5-difluoro-10-mesityl-1,9-dimethyl-5H-4λ⁴,5λ⁴-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine-3,7-diyl)bis(ethene-2,1-diyl))bis(4,1-phenylene)) bis(9,9-dimethyl-9,10-dihydroacridine)) penta(tetrahydrofuran)solvate"
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C66 H59 B F2 N4), 5(C4 H8 O)'
_chemical_formula_sum            'C152 H158 B2 F4 N8 O5'
_chemical_formula_weight         2274.47

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2327(4)
_cell_length_b                   18.5957(8)
_cell_length_c                   20.4172(9)
_cell_angle_alpha                72.149(4)
_cell_angle_beta                 79.347(4)
_cell_angle_gamma                76.492(4)
_cell_volume                     3220.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8083
_cell_measurement_theta_min      2.4040
_cell_measurement_theta_max      26.1280

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur, Ruby, Gemini Ultra
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3712
_diffrn_reflns_number            25118
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11355
_reflns_number_gt                7964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+0.6954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11355
_refine_ls_number_parameters     848
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1720
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1 B 0.3888(3) 0.21448(14) 0.27800(14) 0.0513(6) Uani 1 1 d . U . . .
F2 F 0.3639(2) 0.26431(8) 0.31837(8) 0.0835(5) Uani 1 1 d . U . . .
F1 F 0.25559(15) 0.21560(9) 0.25549(8) 0.0817(5) Uani 1 1 d . U . . .
N2 N 0.45245(18) 0.13166(9) 0.31971(9) 0.0456(4) Uani 1 1 d . U . . .
C24 C 0.3831(2) 0.08937(12) 0.37884(11) 0.0492(5) Uani 1 1 d . U . . .
C25 C 0.4755(3) 0.01680(13) 0.39913(12) 0.0558(6) Uani 1 1 d . U . . .
H25 H 0.453258 -0.022905 0.437838 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6037(2) 0.01361(12) 0.35286(11) 0.0491(5) Uani 1 1 d . U . . .
C28 C 0.5900(2) 0.08735(11) 0.30291(11) 0.0444(5) Uani 1 1 d . U . . .
C27 C 0.7273(3) -0.05491(13) 0.35526(13) 0.0632(6) Uani 1 1 d . U . . .
H27A H 0.820896 -0.040914 0.355425 0.095 Uiso 1 1 calc R U . . .
H27B H 0.732519 -0.072786 0.315329 0.095 Uiso 1 1 calc R U . . .
H27C H 0.707824 -0.095061 0.396564 0.095 Uiso 1 1 calc R U . . .
C23 C 0.2401(2) 0.12117(13) 0.41108(12) 0.0530(5) Uani 1 1 d . U . . .
H23 H 0.197440 0.171668 0.389909 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1643(3) 0.08430(14) 0.46850(12) 0.0539(5) Uani 1 1 d . U . . .
H22 H 0.204996 0.033102 0.488378 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0229(3) 0.11688(13) 0.50315(11) 0.0526(5) Uani 1 1 d . U . . .
C20 C -0.0391(3) 0.19548(15) 0.48392(13) 0.0650(6) Uani 1 1 d . U . . .
H20 H 0.006445 0.228012 0.445475 0.078 Uiso 1 1 calc R U . . .
C21 C -0.1670(3) 0.22533(15) 0.52123(14) 0.0684(7) Uani 1 1 d . U . . .
H21 H -0.205671 0.277857 0.508408 0.082 Uiso 1 1 calc R U . . .
C16 C -0.2380(3) 0.17735(15) 0.57773(12) 0.0583(6) Uani 1 1 d . U . . .
C17 C -0.1821(3) 0.09975(15) 0.59552(12) 0.0609(6) Uani 1 1 d . U . . .
H17 H -0.231507 0.067006 0.632271 0.073 Uiso 1 1 calc R U . . .
C18 C -0.0524(3) 0.07020(14) 0.55882(12) 0.0598(6) Uani 1 1 d . U . . .
H18 H -0.014774 0.017573 0.571901 0.072 Uiso 1 1 calc R U . . .
N1 N -0.3634(2) 0.20856(13) 0.62014(10) 0.0647(5) Uani 1 1 d . U . . .
C1 C -0.5058(3) 0.23242(14) 0.59722(12) 0.0559(6) Uani 1 1 d . U . . .
C2 C -0.5254(3) 0.22692(16) 0.53280(13) 0.0672(7) Uani 1 1 d . U . . .
H2 H -0.443720 0.207170 0.505058 0.081 Uiso 1 1 calc R U . . .
C3 C -0.6650(4) 0.25052(18) 0.51003(16) 0.0810(8) Uani 1 1 d . U . . .
H3 H -0.677136 0.247419 0.466822 0.097 Uiso 1 1 calc R U . . .
C4 C -0.7858(4) 0.2786(2) 0.55145(18) 0.0899(9) Uani 1 1 d . U . . .
H4 H -0.880618 0.293690 0.536786 0.108 Uiso 1 1 calc R U . . .
C5 C -0.7666(3) 0.28439(18) 0.61417(16) 0.0784(8) Uani 1 1 d . U . . .
H5 H -0.849614 0.304443 0.641106 0.094 Uiso 1 1 calc R U . . .
C6 C -0.6292(3) 0.26174(14) 0.63952(13) 0.0592(6) Uani 1 1 d . U . . .
C7 C -0.6143(3) 0.26217(17) 0.71200(13) 0.0693(7) Uani 1 1 d . U . . .
C10 C -0.4516(3) 0.25968(14) 0.71916(12) 0.0593(6) Uani 1 1 d . U . . .
C11 C -0.4150(3) 0.2799(2) 0.77314(16) 0.0856(9) Uani 1 1 d . U . . .
H11 H -0.492089 0.300397 0.802437 0.103 Uiso 1 1 calc R U . . .
C12 C -0.2705(4) 0.2711(3) 0.78500(19) 0.1089(13) Uani 1 1 d . U . . .
H12 H -0.250160 0.285604 0.821573 0.131 Uiso 1 1 calc R U . . .
C13 C -0.1556(3) 0.2407(2) 0.74276(17) 0.0979(11) Uani 1 1 d . U . . .
H13 H -0.056928 0.233407 0.751268 0.117 Uiso 1 1 calc R U . . .
C14 C -0.1854(3) 0.22099(18) 0.68800(14) 0.0753(8) Uani 1 1 d . U . . .
H14 H -0.106758 0.201416 0.658780 0.090 Uiso 1 1 calc R U . . .
C15 C -0.3332(3) 0.23017(14) 0.67587(12) 0.0575(6) Uani 1 1 d . U . . .
C8 C -0.7188(4) 0.3306(3) 0.7315(2) 0.1387(18) Uani 1 1 d . U . . .
H8A H -0.717687 0.325625 0.779585 0.208 Uiso 1 1 calc R U . . .
H8B H -0.818870 0.332206 0.723453 0.208 Uiso 1 1 calc R U . . .
H8C H -0.685851 0.377107 0.703690 0.208 Uiso 1 1 calc R U . . .
C9 C -0.6589(4) 0.1871(2) 0.76256(18) 0.1132(13) Uani 1 1 d . U . . .
H9A H -0.660589 0.187944 0.809479 0.170 Uiso 1 1 calc R U . . .
H9B H -0.587122 0.143531 0.753910 0.170 Uiso 1 1 calc R U . . .
H9C H -0.756695 0.183543 0.755534 0.170 Uiso 1 1 calc R U . . .
N3 N 0.50719(18) 0.23732(9) 0.21537(9) 0.0439(4) Uani 1 1 d . U . . .
C43 C 0.4942(2) 0.30419(11) 0.16415(11) 0.0464(5) Uani 1 1 d . U . . .
C42 C 0.6285(2) 0.30323(12) 0.11853(12) 0.0526(5) Uani 1 1 d . U . . .
H42 H 0.648591 0.342532 0.079057 0.063 Uiso 1 1 calc R U . . .
C40 C 0.7248(2) 0.23540(12) 0.14137(11) 0.0498(5) Uani 1 1 d . U . . .
C39 C 0.6474(2) 0.19252(11) 0.20284(11) 0.0437(5) Uani 1 1 d . U . . .
C41 C 0.8813(3) 0.21388(16) 0.10757(15) 0.0765(8) Uani 1 1 d . U . . .
H41A H 0.891862 0.165836 0.097122 0.115 Uiso 1 1 calc R U . . .
H41B H 0.952056 0.208853 0.138490 0.115 Uiso 1 1 calc R U . . .
H41C H 0.900097 0.253183 0.065488 0.115 Uiso 1 1 calc R U . . .
C44 C 0.3625(2) 0.36436(12) 0.16058(12) 0.0519(5) Uani 1 1 d . U . . .
H44 H 0.296402 0.364784 0.200846 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3305(2) 0.41933(12) 0.10274(12) 0.0507(5) Uani 1 1 d . U . . .
H45 H 0.395894 0.416351 0.062714 0.061 Uiso 1 1 calc R U . . .
C46 C 0.2037(2) 0.48365(11) 0.09565(11) 0.0475(5) Uani 1 1 d . U . . .
C51 C 0.1231(3) 0.50802(14) 0.15217(13) 0.0640(6) Uani 1 1 d . U . . .
H51 H 0.149026 0.482010 0.196411 0.077 Uiso 1 1 calc R U . . .
C50 C 0.0053(3) 0.57026(14) 0.14367(14) 0.0656(6) Uani 1 1 d . U . . .
H50 H -0.046608 0.585724 0.182169 0.079 Uiso 1 1 calc R U . . .
C49 C -0.0360(2) 0.60949(12) 0.07900(12) 0.0503(5) Uani 1 1 d . U . . .
C48 C 0.0431(2) 0.58662(12) 0.02218(12) 0.0532(5) Uani 1 1 d . U . . .
H48 H 0.016693 0.612831 -0.021936 0.064 Uiso 1 1 calc R U . . .
C47 C 0.1619(3) 0.52468(12) 0.03080(12) 0.0537(5) Uani 1 1 d . U . . .
H47 H 0.214911 0.510256 -0.008000 0.064 Uiso 1 1 calc R U . . .
N4 N -0.15827(19) 0.67398(10) 0.06863(11) 0.0562(5) Uani 1 1 d . U . . .
C66 C -0.3031(2) 0.66215(12) 0.06836(11) 0.0463(5) Uani 1 1 d . U . . .
C65 C -0.3380(3) 0.58927(13) 0.09997(13) 0.0571(6) Uani 1 1 d . U . . .
H65 H -0.265267 0.548828 0.120364 0.069 Uiso 1 1 calc R U . . .
C64 C -0.4811(3) 0.57717(15) 0.10095(14) 0.0645(6) Uani 1 1 d . U . . .
H64 H -0.504489 0.528680 0.122357 0.077 Uiso 1 1 calc R U . . .
C63 C -0.5876(3) 0.63603(16) 0.07068(14) 0.0676(7) Uani 1 1 d . U . . .
H63 H -0.683257 0.627768 0.070941 0.081 Uiso 1 1 calc R U . . .
C62 C -0.5528(3) 0.70787(15) 0.03967(13) 0.0609(6) Uani 1 1 d . U . . .
H62 H -0.626605 0.747618 0.019293 0.073 Uiso 1 1 calc R U . . .
C61 C -0.4115(2) 0.72324(12) 0.03768(11) 0.0472(5) Uani 1 1 d . U . . .
C58 C -0.3714(3) 0.80146(13) -0.00143(12) 0.0551(6) Uani 1 1 d . U . . .
C57 C -0.2355(2) 0.81194(12) 0.02466(11) 0.0488(5) Uani 1 1 d . U . . .
C56 C -0.2032(3) 0.88437(14) 0.01331(15) 0.0713(7) Uani 1 1 d . U . . .
H56 H -0.270083 0.927491 -0.007737 0.086 Uiso 1 1 calc R U . . .
C55 C -0.0753(4) 0.89437(16) 0.03221(17) 0.0829(9) Uani 1 1 d . U . . .
H55 H -0.055937 0.943607 0.023110 0.100 Uiso 1 1 calc R U . . .
C54 C 0.0230(3) 0.83208(16) 0.06428(16) 0.0727(7) Uani 1 1 d . U . . .
H54 H 0.108815 0.838854 0.077561 0.087 Uiso 1 1 calc R U . . .
C53 C -0.0048(3) 0.75920(14) 0.07700(13) 0.0581(6) Uani 1 1 d . U . . .
H53 H 0.062014 0.716795 0.099227 0.070 Uiso 1 1 calc R U . . .
C52 C -0.1328(2) 0.74869(11) 0.05665(11) 0.0455(5) Uani 1 1 d . U . . .
C60 C -0.5058(3) 0.86638(17) 0.0066(2) 0.1080(12) Uani 1 1 d . U . . .
H60A H -0.476605 0.915296 -0.015431 0.162 Uiso 1 1 calc R U . . .
H60B H -0.537575 0.861868 0.054993 0.162 Uiso 1 1 calc R U . . .
H60C H -0.587018 0.862441 -0.014632 0.162 Uiso 1 1 calc R U . . .
C59 C -0.3279(4) 0.8034(2) -0.07839(14) 0.0935(10) Uani 1 1 d . U . . .
H59A H -0.296757 0.851187 -0.103770 0.140 Uiso 1 1 calc R U . . .
H59B H -0.412812 0.798929 -0.096771 0.140 Uiso 1 1 calc R U . . .
H59C H -0.246891 0.761417 -0.082624 0.140 Uiso 1 1 calc R U . . .
C29 C 0.6886(2) 0.11836(11) 0.24590(11) 0.0436(5) Uani 1 1 d . U . . .
C30 C 0.8419(2) 0.07371(11) 0.23168(11) 0.0484(5) Uani 1 1 d . U . . .
C37 C 0.9598(3) 0.08383(13) 0.25960(13) 0.0588(6) Uani 1 1 d . U . . .
C36 C 1.1044(3) 0.04572(16) 0.24209(17) 0.0785(8) Uani 1 1 d . U . . .
H36 H 1.184290 0.053080 0.259581 0.094 Uiso 1 1 calc R U . . .
C34 C 1.1325(3) -0.00223(17) 0.19994(17) 0.0830(9) Uani 1 1 d . U . . .
C33 C 1.0136(3) -0.01181(15) 0.17426(15) 0.0794(8) Uani 1 1 d . U . . .
H33 H 1.031546 -0.044818 0.146220 0.095 Uiso 1 1 calc R U . . .
C31 C 0.8671(3) 0.02561(13) 0.18823(13) 0.0611(6) Uani 1 1 d . U . . .
C38 C 0.9339(3) 0.13552(17) 0.30592(17) 0.0847(9) Uani 1 1 d . U . . .
H38A H 1.023505 0.128644 0.326378 0.127 Uiso 1 1 calc R U . . .
H38B H 0.853175 0.122960 0.341839 0.127 Uiso 1 1 calc R U . . .
H38C H 0.908252 0.188094 0.279237 0.127 Uiso 1 1 calc R U . . .
C35 C 1.2919(4) -0.0428(2) 0.1823(2) 0.1302(16) Uani 1 1 d . U . . .
H35A H 1.303834 -0.096188 0.207633 0.195 Uiso 1 1 calc R U . . .
H35B H 1.361743 -0.019565 0.194587 0.195 Uiso 1 1 calc R U . . .
H35C H 1.310682 -0.038134 0.133448 0.195 Uiso 1 1 calc R U . . .
C32 C 0.7399(4) 0.01550(18) 0.15720(17) 0.0884(9) Uani 1 1 d . U . . .
H32A H 0.768787 -0.030621 0.142332 0.133 Uiso 1 1 calc R U . . .
H32B H 0.716515 0.058915 0.118148 0.133 Uiso 1 1 calc R U . . .
H32C H 0.653150 0.011756 0.191343 0.133 Uiso 1 1 calc R U . . .
O3 O 0.6466(10) 0.4103(7) 0.2700(6) 0.455(8) Uani 1 1 d D U . . .
C301 C 0.6821(12) 0.3466(6) 0.3306(5) 0.326(6) Uani 1 1 d D U . . .
H30A H 0.694958 0.296966 0.321866 0.391 Uiso 1 1 calc R U . . .
H30B H 0.608530 0.349470 0.370758 0.391 Uiso 1 1 calc R U . . .
C302 C 0.8254(14) 0.3647(10) 0.3366(6) 0.419(10) Uani 1 1 d D U . . .
H30C H 0.874504 0.328331 0.374974 0.503 Uiso 1 1 calc R U . . .
H30D H 0.814917 0.416856 0.339440 0.503 Uiso 1 1 calc R U . . .
C303 C 0.9007(10) 0.3545(6) 0.2675(8) 0.369(8) Uani 1 1 d D U . . .
H30E H 0.995574 0.372180 0.254594 0.442 Uiso 1 1 calc R U . . .
H30F H 0.916193 0.301508 0.266241 0.442 Uiso 1 1 calc R U . . .
C304 C 0.7838(14) 0.4057(7) 0.2233(5) 0.365(7) Uani 1 1 d D U . . .
H30G H 0.808852 0.456331 0.202101 0.438 Uiso 1 1 calc R U . . .
H30H H 0.774804 0.384001 0.187055 0.438 Uiso 1 1 calc R U . . .
O1 O 0.100(2) 0.5481(9) 0.3242(10) 0.403(15) Uani 0.530(15) 1 d D U P A 1
C101 C 0.048(3) 0.5202(13) 0.3974(10) 0.344(16) Uani 0.530(15) 1 d D U P A 1
H10A H 0.121318 0.518837 0.426618 0.412 Uiso 0.530(15) 1 calc R U P A 1
H10B H -0.047610 0.549912 0.410903 0.412 Uiso 0.530(15) 1 calc R U P A 1
C102 C 0.036(3) 0.4438(15) 0.3976(14) 0.386(17) Uani 0.530(15) 1 d D U P A 1
H10C H -0.032245 0.444911 0.366454 0.463 Uiso 0.530(15) 1 calc R U P A 1
H10D H 0.008251 0.412216 0.443784 0.463 Uiso 0.530(15) 1 calc R U P A 1
C103 C 0.197(3) 0.4195(8) 0.3710(9) 0.296(11) Uani 0.530(15) 1 d D U P A 1
H10E H 0.262611 0.409770 0.406117 0.355 Uiso 0.530(15) 1 calc R U P A 1
H10F H 0.211403 0.373756 0.355340 0.355 Uiso 0.530(15) 1 calc R U P A 1
C104 C 0.224(2) 0.4860(11) 0.3136(7) 0.294(11) Uani 0.530(15) 1 d D U P A 1
H10G H 0.223906 0.475974 0.269640 0.352 Uiso 0.530(15) 1 calc R U P A 1
H10H H 0.319266 0.498956 0.314049 0.352 Uiso 0.530(15) 1 calc R U P A 1
O2 O 0.202(4) 0.489(2) 0.4222(12) 0.55(2) Uani 0.470(15) 1 d D U P A 2
C201 C 0.161(3) 0.4441(10) 0.3839(15) 0.388(19) Uani 0.470(15) 1 d D U P A 2
H20A H 0.248405 0.419253 0.358733 0.466 Uiso 0.470(15) 1 calc R U P A 2
H20B H 0.104025 0.406002 0.413452 0.466 Uiso 0.470(15) 1 calc R U P A 2
C202 C 0.070(3) 0.5067(13) 0.3379(14) 0.305(15) Uani 0.470(15) 1 d D U P A 2
H20C H -0.011859 0.534826 0.362728 0.366 Uiso 0.470(15) 1 calc R U P A 2
H20D H 0.032539 0.489905 0.304779 0.366 Uiso 0.470(15) 1 calc R U P A 2
C203 C 0.196(4) 0.5508(11) 0.3052(11) 0.360(15) Uani 0.470(15) 1 d D U P A 2
H20E H 0.272560 0.523923 0.277109 0.432 Uiso 0.470(15) 1 calc R U P A 2
H20F H 0.158827 0.602186 0.277316 0.432 Uiso 0.470(15) 1 calc R U P A 2
C204 C 0.251(4) 0.552(2) 0.3677(18) 0.51(3) Uani 0.470(15) 1 d D U P A 2
H20G H 0.359894 0.545530 0.361240 0.616 Uiso 0.470(15) 1 calc R U P A 2
H20H H 0.209473 0.600854 0.378703 0.616 Uiso 0.470(15) 1 calc R U P A 2
O4 O 0.329(2) 0.5516(12) 0.5040(15) 0.401(12) Uani 0.5 1 d D U P B -1
C401 C 0.387(4) 0.4810(16) 0.5546(14) 0.43(2) Uani 0.5 1 d D U P B -1
H40A H 0.441747 0.490611 0.586342 0.511 Uiso 0.5 1 calc R U P B -1
H40B H 0.308643 0.453073 0.580480 0.511 Uiso 0.5 1 calc R U P B -1
C402 C 0.486(4) 0.4421(12) 0.5067(19) 0.343(17) Uani 0.5 1 d D U P B -1
H40C H 0.433171 0.435833 0.472410 0.411 Uiso 0.5 1 calc R U P B -1
H40D H 0.542612 0.392914 0.530073 0.411 Uiso 0.5 1 calc R U P B -1
C403 C 0.580(3) 0.503(2) 0.477(2) 0.42(2) Uani 0.5 1 d D U P B -1
H40E H 0.637379 0.506552 0.510894 0.503 Uiso 0.5 1 calc R U P B -1
H40F H 0.648061 0.494804 0.436356 0.503 Uiso 0.5 1 calc R U P B -1
C404 C 0.462(3) 0.5713(14) 0.4587(15) 0.326(16) Uani 0.5 1 d D U P B -1
H40G H 0.487607 0.615644 0.465988 0.391 Uiso 0.5 1 calc R U P B -1
H40H H 0.445978 0.583030 0.410554 0.391 Uiso 0.5 1 calc R U P B -1


_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
B1 F2 1.375(3) . ?
B1 F1 1.384(3) . ?
B1 N3 1.542(3) . ?
B1 N2 1.549(3) . ?
N2 C24 1.361(3) . ?
N2 C28 1.390(3) . ?
C24 C25 1.403(3) . ?
C24 C23 1.442(3) . ?
C25 C26 1.373(3) . ?
C25 H25 0.9300 . ?
C26 C28 1.430(3) . ?
C26 C27 1.493(3) . ?
C28 C29 1.399(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 C22 1.328(3) . ?
C23 H23 0.9300 . ?
C22 C19 1.457(3) . ?
C22 H22 0.9300 . ?
C19 C18 1.383(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C16 1.385(4) . ?
C21 H21 0.9300 . ?
C16 C17 1.371(3) . ?
C16 N1 1.432(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
N1 C1 1.404(3) . ?
N1 C15 1.409(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.514(4) . ?
C7 C8 1.517(4) . ?
C7 C10 1.524(3) . ?
C7 C9 1.553(4) . ?
C10 C11 1.387(4) . ?
C10 C15 1.392(3) . ?
C11 C12 1.363(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N3 C43 1.354(3) . ?
N3 C39 1.393(2) . ?
C43 C42 1.406(3) . ?
C43 C44 1.443(3) . ?
C42 C40 1.367(3) . ?
C42 H42 0.9300 . ?
C40 C39 1.429(3) . ?
C40 C41 1.502(3) . ?
C39 C29 1.398(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C44 C45 1.332(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.458(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(3) . ?
C46 C51 1.391(3) . ?
C51 C50 1.383(3) . ?
C51 H51 0.9300 . ?
C50 C49 1.374(3) . ?
C50 H50 0.9300 . ?
C49 C48 1.380(3) . ?
C49 N4 1.434(3) . ?
C48 C47 1.384(3) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?
N4 C52 1.403(3) . ?
N4 C66 1.406(3) . ?
C66 C65 1.396(3) . ?
C66 C61 1.396(3) . ?
C65 C64 1.388(3) . ?
C65 H65 0.9300 . ?
C64 C63 1.361(4) . ?
C64 H64 0.9300 . ?
C63 C62 1.377(4) . ?
C63 H63 0.9300 . ?
C62 C61 1.390(3) . ?
C62 H62 0.9300 . ?
C61 C58 1.523(3) . ?
C58 C57 1.524(3) . ?
C58 C60 1.539(4) . ?
C58 C59 1.540(4) . ?
C57 C56 1.388(3) . ?
C57 C52 1.395(3) . ?
C56 C55 1.375(4) . ?
C56 H56 0.9300 . ?
C55 C54 1.363(4) . ?
C55 H55 0.9300 . ?
C54 C53 1.375(3) . ?
C54 H54 0.9300 . ?
C53 C52 1.395(3) . ?
C53 H53 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C29 C30 1.492(3) . ?
C30 C37 1.391(3) . ?
C30 C31 1.398(3) . ?
C37 C36 1.396(4) . ?
C37 C38 1.497(4) . ?
C36 C34 1.372(5) . ?
C36 H36 0.9300 . ?
C34 C33 1.369(4) . ?
C34 C35 1.522(4) . ?
C33 C31 1.390(4) . ?
C33 H33 0.9300 . ?
C31 C32 1.506(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O3 C304 1.440(5) . ?
O3 C301 1.452(5) . ?
C301 C302 1.473(5) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C302 C303 1.499(5) . ?
C302 H30C 0.9700 . ?
C302 H30D 0.9700 . ?
C303 C304 1.496(5) . ?
C303 H30E 0.9700 . ?
C303 H30F 0.9700 . ?
C304 H30G 0.9700 . ?
C304 H30H 0.9700 . ?
O1 C101 1.452(10) . ?
O1 C104 1.461(9) . ?
C101 C102 1.449(11) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C102 C103 1.499(10) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C103 C104 1.453(10) . ?
C103 H10E 0.9700 . ?
C103 H10F 0.9700 . ?
C104 H10G 0.9700 . ?
C104 H10H 0.9700 . ?
O2 C204 1.445(10) . ?
O2 C201 1.454(10) . ?
C201 C202 1.453(10) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C202 C203 1.512(11) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 C204 1.471(10) . ?
C203 H20E 0.9700 . ?
C203 H20F 0.9700 . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?
O4 C404 1.440(10) . ?
O4 C401 1.456(10) . ?
C401 C402 1.451(11) . ?
C401 H40A 0.9700 . ?
C401 H40B 0.9700 . ?
C402 C403 1.506(11) . ?
C402 H40C 0.9700 . ?
C402 H40D 0.9700 . ?
C403 C404 1.469(10) . ?
C403 H40E 0.9700 . ?
C403 H40F 0.9700 . ?
C404 H40G 0.9700 . ?
C404 H40H 0.9700 . ?

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
F2 B1 F1 109.6(2) . . ?
F2 B1 N3 110.22(18) . . ?
F1 B1 N3 110.15(19) . . ?
F2 B1 N2 110.4(2) . . ?
F1 B1 N2 109.69(18) . . ?
N3 B1 N2 106.72(17) . . ?
C24 N2 C28 108.07(16) . . ?
C24 N2 B1 126.02(18) . . ?
C28 N2 B1 125.90(17) . . ?
N2 C24 C25 108.40(19) . . ?
N2 C24 C23 121.18(19) . . ?
C25 C24 C23 130.4(2) . . ?
C26 C25 C24 109.34(19) . . ?
C26 C25 H25 125.3 . . ?
C24 C25 H25 125.3 . . ?
C25 C26 C28 105.75(19) . . ?
C25 C26 C27 125.5(2) . . ?
C28 C26 C27 128.7(2) . . ?
N2 C28 C29 120.19(17) . . ?
N2 C28 C26 108.41(17) . . ?
C29 C28 C26 131.38(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 C24 125.4(2) . . ?
C22 C23 H23 117.3 . . ?
C24 C23 H23 117.3 . . ?
C23 C22 C19 125.8(2) . . ?
C23 C22 H22 117.1 . . ?
C19 C22 H22 117.1 . . ?
C18 C19 C20 117.5(2) . . ?
C18 C19 C22 120.1(2) . . ?
C20 C19 C22 122.4(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C17 C16 C21 119.6(2) . . ?
C17 C16 N1 119.7(2) . . ?
C21 C16 N1 120.6(2) . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 121.7(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C1 N1 C15 121.02(19) . . ?
C1 N1 C16 119.85(19) . . ?
C15 N1 C16 117.58(19) . . ?
C2 C1 N1 120.4(2) . . ?
C2 C1 C6 119.9(2) . . ?
N1 C1 C6 119.7(2) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 117.1(2) . . ?
C5 C6 C7 121.6(2) . . ?
C1 C6 C7 121.1(2) . . ?
C6 C7 C8 111.1(2) . . ?
C6 C7 C10 110.8(2) . . ?
C8 C7 C10 111.8(3) . . ?
C6 C7 C9 107.2(2) . . ?
C8 C7 C9 108.7(3) . . ?
C10 C7 C9 107.0(2) . . ?
C11 C10 C15 117.0(2) . . ?
C11 C10 C7 121.3(2) . . ?
C15 C10 C7 121.4(2) . . ?
C12 C11 C10 122.6(3) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.3(2) . . ?
C10 C15 N1 119.6(2) . . ?
C14 C15 N1 120.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C43 N3 C39 108.52(16) . . ?
C43 N3 B1 126.21(17) . . ?
C39 N3 B1 125.26(17) . . ?
N3 C43 C42 108.24(18) . . ?
N3 C43 C44 123.51(19) . . ?
C42 C43 C44 128.3(2) . . ?
C40 C42 C43 109.22(19) . . ?
C40 C42 H42 125.4 . . ?
C43 C42 H42 125.4 . . ?
C42 C40 C39 106.25(18) . . ?
C42 C40 C41 125.1(2) . . ?
C39 C40 C41 128.7(2) . . ?
N3 C39 C29 120.94(18) . . ?
N3 C39 C40 107.77(17) . . ?
C29 C39 C40 131.26(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C44 C43 123.6(2) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C46 126.8(2) . . ?
C44 C45 H45 116.6 . . ?
C46 C45 H45 116.6 . . ?
C47 C46 C51 117.3(2) . . ?
C47 C46 C45 120.3(2) . . ?
C51 C46 C45 122.4(2) . . ?
C50 C51 C46 121.1(2) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
C49 C50 C51 120.7(2) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C49 C48 119.1(2) . . ?
C50 C49 N4 122.0(2) . . ?
C48 C49 N4 118.9(2) . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 C46 121.7(2) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C52 N4 C66 120.15(17) . . ?
C52 N4 C49 120.25(16) . . ?
C66 N4 C49 119.57(16) . . ?
C65 C66 C61 120.44(19) . . ?
C65 C66 N4 119.45(19) . . ?
C61 C66 N4 120.10(18) . . ?
C64 C65 C66 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C63 C64 C65 120.2(2) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C63 C62 119.6(2) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C62 C61 122.5(2) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C62 C61 C66 117.3(2) . . ?
C62 C61 C58 121.77(19) . . ?
C66 C61 C58 120.78(18) . . ?
C61 C58 C57 110.32(17) . . ?
C61 C58 C60 110.5(2) . . ?
C57 C58 C60 110.3(2) . . ?
C61 C58 C59 107.9(2) . . ?
C57 C58 C59 107.6(2) . . ?
C60 C58 C59 110.2(3) . . ?
C56 C57 C52 117.3(2) . . ?
C56 C57 C58 121.4(2) . . ?
C52 C57 C58 121.14(18) . . ?
C55 C56 C57 122.1(2) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C57 C52 C53 120.42(19) . . ?
C57 C52 N4 119.90(18) . . ?
C53 C52 N4 119.68(19) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C39 C29 C28 120.78(18) . . ?
C39 C29 C30 118.87(18) . . ?
C28 C29 C30 120.32(17) . . ?
C37 C30 C31 120.9(2) . . ?
C37 C30 C29 118.78(19) . . ?
C31 C30 C29 120.2(2) . . ?
C30 C37 C36 118.2(2) . . ?
C30 C37 C38 121.2(2) . . ?
C36 C37 C38 120.5(2) . . ?
C34 C36 C37 122.2(3) . . ?
C34 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C33 C34 C36 118.0(3) . . ?
C33 C34 C35 121.5(4) . . ?
C36 C34 C35 120.5(3) . . ?
C34 C33 C31 122.9(3) . . ?
C34 C33 H33 118.5 . . ?
C31 C33 H33 118.5 . . ?
C33 C31 C30 117.7(2) . . ?
C33 C31 C32 121.4(2) . . ?
C30 C31 C32 120.9(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C304 O3 C301 103.1(4) . . ?
O3 C301 C302 96.4(7) . . ?
O3 C301 H30A 112.5 . . ?
C302 C301 H30A 112.5 . . ?
O3 C301 H30B 112.5 . . ?
C302 C301 H30B 112.5 . . ?
H30A C301 H30B 110.0 . . ?
C301 C302 C303 95.1(6) . . ?
C301 C302 H30C 112.7 . . ?
C303 C302 H30C 112.7 . . ?
C301 C302 H30D 112.7 . . ?
C303 C302 H30D 112.7 . . ?
H30C C302 H30D 110.2 . . ?
C304 C303 C302 99.0(6) . . ?
C304 C303 H30E 112.0 . . ?
C302 C303 H30E 112.0 . . ?
C304 C303 H30F 112.0 . . ?
C302 C303 H30F 112.0 . . ?
H30E C303 H30F 109.7 . . ?
O3 C304 C303 105.1(4) . . ?
O3 C304 H30G 110.7 . . ?
C303 C304 H30G 110.7 . . ?
O3 C304 H30H 110.7 . . ?
C303 C304 H30H 110.7 . . ?
H30G C304 H30H 108.8 . . ?
C101 O1 C104 101.9(8) . . ?
C102 C101 O1 97.8(10) . . ?
C102 C101 H10A 112.2 . . ?
O1 C101 H10A 112.2 . . ?
C102 C101 H10B 112.2 . . ?
O1 C101 H10B 112.2 . . ?
H10A C101 H10B 109.8 . . ?
C101 C102 C103 96.4(9) . . ?
C101 C102 H10C 112.5 . . ?
C103 C102 H10C 112.5 . . ?
C101 C102 H10D 112.5 . . ?
C103 C102 H10D 112.5 . . ?
H10C C102 H10D 110.0 . . ?
C104 C103 C102 102.1(9) . . ?
C104 C103 H10E 111.4 . . ?
C102 C103 H10E 111.4 . . ?
C104 C103 H10F 111.4 . . ?
C102 C103 H10F 111.4 . . ?
H10E C103 H10F 109.2 . . ?
C103 C104 O1 105.2(6) . . ?
C103 C104 H10G 110.7 . . ?
O1 C104 H10G 110.7 . . ?
C103 C104 H10H 110.7 . . ?
O1 C104 H10H 110.7 . . ?
H10G C104 H10H 108.8 . . ?
C204 O2 C201 102.7(8) . . ?
C202 C201 O2 97.8(10) . . ?
C202 C201 H20A 112.2 . . ?
O2 C201 H20A 112.2 . . ?
C202 C201 H20B 112.2 . . ?
O2 C201 H20B 112.2 . . ?
H20A C201 H20B 109.8 . . ?
C201 C202 C203 94.9(9) . . ?
C201 C202 H20C 112.8 . . ?
C203 C202 H20C 112.8 . . ?
C201 C202 H20D 112.8 . . ?
C203 C202 H20D 112.8 . . ?
H20C C202 H20D 110.2 . . ?
C204 C203 C202 100.3(9) . . ?
C204 C203 H20E 111.7 . . ?
C202 C203 H20E 111.7 . . ?
C204 C203 H20F 111.7 . . ?
C202 C203 H20F 111.7 . . ?
H20E C203 H20F 109.5 . . ?
O2 C204 C203 105.1(6) . . ?
O2 C204 H20G 110.7 . . ?
C203 C204 H20G 110.7 . . ?
O2 C204 H20H 110.7 . . ?
C203 C204 H20H 110.7 . . ?
H20G C204 H20H 108.8 . . ?
C404 O4 C401 103.1(8) . . ?
C402 C401 O4 98.2(10) . . ?
C402 C401 H40A 112.1 . . ?
O4 C401 H40A 112.1 . . ?
C402 C401 H40B 112.1 . . ?
O4 C401 H40B 112.1 . . ?
H40A C401 H40B 109.8 . . ?
C401 C402 C403 95.2(10) . . ?
C401 C402 H40C 112.7 . . ?
C403 C402 H40C 112.7 . . ?
C401 C402 H40D 112.7 . . ?
C403 C402 H40D 112.7 . . ?
H40C C402 H40D 110.2 . . ?
C404 C403 C402 99.7(9) . . ?
C404 C403 H40E 111.8 . . ?
C402 C403 H40E 111.8 . . ?
C404 C403 H40F 111.8 . . ?
C402 C403 H40F 111.8 . . ?
H40E C403 H40F 109.6 . . ?
O4 C404 C403 105.5(6) . . ?
O4 C404 H40G 110.6 . . ?
C403 C404 H40G 110.6 . . ?
O4 C404 H40H 110.6 . . ?
C403 C404 H40H 110.6 . . ?
H40G C404 H40H 108.8 . . ?

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
F2 B1 N2 C24 60.6(3) . . . . ?
F1 B1 N2 C24 -60.3(3) . . . . ?
N3 B1 N2 C24 -179.63(18) . . . . ?
F2 B1 N2 C28 -120.0(2) . . . . ?
F1 B1 N2 C28 119.1(2) . . . . ?
N3 B1 N2 C28 -0.2(3) . . . . ?
C28 N2 C24 C25 -1.4(2) . . . . ?
B1 N2 C24 C25 178.2(2) . . . . ?
C28 N2 C24 C23 177.36(19) . . . . ?
B1 N2 C24 C23 -3.1(3) . . . . ?
N2 C24 C25 C26 0.4(3) . . . . ?
C23 C24 C25 C26 -178.2(2) . . . . ?
C24 C25 C26 C28 0.7(2) . . . . ?
C24 C25 C26 C27 -177.8(2) . . . . ?
C24 N2 C28 C29 -176.80(18) . . . . ?
B1 N2 C28 C29 3.7(3) . . . . ?
C24 N2 C28 C26 1.8(2) . . . . ?
B1 N2 C28 C26 -177.70(19) . . . . ?
C25 C26 C28 N2 -1.6(2) . . . . ?
C27 C26 C28 N2 176.9(2) . . . . ?
C25 C26 C28 C29 176.9(2) . . . . ?
C27 C26 C28 C29 -4.7(4) . . . . ?
N2 C24 C23 C22 179.8(2) . . . . ?
C25 C24 C23 C22 -1.7(4) . . . . ?
C24 C23 C22 C19 177.2(2) . . . . ?
C23 C22 C19 C18 173.5(2) . . . . ?
C23 C22 C19 C20 -8.8(4) . . . . ?
C18 C19 C20 C21 2.8(4) . . . . ?
C22 C19 C20 C21 -174.9(2) . . . . ?
C19 C20 C21 C16 -1.4(4) . . . . ?
C20 C21 C16 C17 -1.3(4) . . . . ?
C20 C21 C16 N1 174.9(2) . . . . ?
C21 C16 C17 C18 2.5(4) . . . . ?
N1 C16 C17 C18 -173.7(2) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C20 C19 C18 C17 -1.6(4) . . . . ?
C22 C19 C18 C17 176.2(2) . . . . ?
C17 C16 N1 C1 -105.7(3) . . . . ?
C21 C16 N1 C1 78.1(3) . . . . ?
C17 C16 N1 C15 88.3(3) . . . . ?
C21 C16 N1 C15 -87.9(3) . . . . ?
C15 N1 C1 C2 164.6(2) . . . . ?
C16 N1 C1 C2 -0.9(4) . . . . ?
C15 N1 C1 C6 -15.7(4) . . . . ?
C16 N1 C1 C6 178.8(2) . . . . ?
N1 C1 C2 C3 -179.8(2) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C7 -174.4(3) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
N1 C1 C6 C5 180.0(2) . . . . ?
C2 C1 C6 C7 174.8(2) . . . . ?
N1 C1 C6 C7 -5.0(4) . . . . ?
C5 C6 C7 C8 -37.3(4) . . . . ?
C1 C6 C7 C8 147.9(3) . . . . ?
C5 C6 C7 C10 -162.2(2) . . . . ?
C1 C6 C7 C10 23.0(3) . . . . ?
C5 C6 C7 C9 81.5(3) . . . . ?
C1 C6 C7 C9 -93.4(3) . . . . ?
C6 C7 C10 C11 162.6(3) . . . . ?
C8 C7 C10 C11 38.1(4) . . . . ?
C9 C7 C10 C11 -80.9(3) . . . . ?
C6 C7 C10 C15 -23.6(3) . . . . ?
C8 C7 C10 C15 -148.1(3) . . . . ?
C9 C7 C10 C15 93.0(3) . . . . ?
C15 C10 C11 C12 -0.8(5) . . . . ?
C7 C10 C11 C12 173.3(3) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
C7 C10 C15 C14 -173.2(2) . . . . ?
C11 C10 C15 N1 180.0(2) . . . . ?
C7 C10 C15 N1 5.9(4) . . . . ?
C13 C14 C15 C10 0.2(4) . . . . ?
C13 C14 C15 N1 -178.9(3) . . . . ?
C1 N1 C15 C10 15.2(4) . . . . ?
C16 N1 C15 C10 -179.0(2) . . . . ?
C1 N1 C15 C14 -165.7(2) . . . . ?
C16 N1 C15 C14 0.1(4) . . . . ?
F2 B1 N3 C43 -62.6(3) . . . . ?
F1 B1 N3 C43 58.4(3) . . . . ?
N2 B1 N3 C43 177.44(18) . . . . ?
F2 B1 N3 C39 116.2(2) . . . . ?
F1 B1 N3 C39 -122.7(2) . . . . ?
N2 B1 N3 C39 -3.7(3) . . . . ?
C39 N3 C43 C42 -0.9(2) . . . . ?
B1 N3 C43 C42 178.05(19) . . . . ?
C39 N3 C43 C44 179.82(19) . . . . ?
B1 N3 C43 C44 -1.2(3) . . . . ?
N3 C43 C42 C40 0.3(3) . . . . ?
C44 C43 C42 C40 179.4(2) . . . . ?
C43 C42 C40 C39 0.5(3) . . . . ?
C43 C42 C40 C41 -178.1(2) . . . . ?
C43 N3 C39 C29 -176.83(19) . . . . ?
B1 N3 C39 C29 4.2(3) . . . . ?
C43 N3 C39 C40 1.3(2) . . . . ?
B1 N3 C39 C40 -177.74(19) . . . . ?
C42 C40 C39 N3 -1.1(2) . . . . ?
C41 C40 C39 N3 177.5(2) . . . . ?
C42 C40 C39 C29 176.7(2) . . . . ?
C41 C40 C39 C29 -4.7(4) . . . . ?
N3 C43 C44 C45 -160.5(2) . . . . ?
C42 C43 C44 C45 20.4(4) . . . . ?
C43 C44 C45 C46 -177.19(19) . . . . ?
C44 C45 C46 C47 -163.3(2) . . . . ?
C44 C45 C46 C51 18.8(4) . . . . ?
C47 C46 C51 C50 0.6(4) . . . . ?
C45 C46 C51 C50 178.6(2) . . . . ?
C46 C51 C50 C49 0.4(4) . . . . ?
C51 C50 C49 C48 -0.9(4) . . . . ?
C51 C50 C49 N4 179.7(2) . . . . ?
C50 C49 C48 C47 0.3(3) . . . . ?
N4 C49 C48 C47 179.81(18) . . . . ?
C49 C48 C47 C46 0.7(3) . . . . ?
C51 C46 C47 C48 -1.2(3) . . . . ?
C45 C46 C47 C48 -179.22(19) . . . . ?
C50 C49 N4 C52 89.7(3) . . . . ?
C48 C49 N4 C52 -89.8(3) . . . . ?
C50 C49 N4 C66 -92.3(3) . . . . ?
C48 C49 N4 C66 88.2(3) . . . . ?
C52 N4 C66 C65 -160.9(2) . . . . ?
C49 N4 C66 C65 21.2(3) . . . . ?
C52 N4 C66 C61 18.1(3) . . . . ?
C49 N4 C66 C61 -159.9(2) . . . . ?
C61 C66 C65 C64 0.1(3) . . . . ?
N4 C66 C65 C64 179.0(2) . . . . ?
C66 C65 C64 C63 0.5(4) . . . . ?
C65 C64 C63 C62 -0.6(4) . . . . ?
C64 C63 C62 C61 0.2(4) . . . . ?
C63 C62 C61 C66 0.4(3) . . . . ?
C63 C62 C61 C58 175.4(2) . . . . ?
C65 C66 C61 C62 -0.5(3) . . . . ?
N4 C66 C61 C62 -179.5(2) . . . . ?
C65 C66 C61 C58 -175.6(2) . . . . ?
N4 C66 C61 C58 5.5(3) . . . . ?
C62 C61 C58 C57 160.3(2) . . . . ?
C66 C61 C58 C57 -24.9(3) . . . . ?
C62 C61 C58 C60 38.1(3) . . . . ?
C66 C61 C58 C60 -147.1(2) . . . . ?
C62 C61 C58 C59 -82.4(3) . . . . ?
C66 C61 C58 C59 92.4(3) . . . . ?
C61 C58 C57 C56 -160.6(2) . . . . ?
C60 C58 C57 C56 -38.3(3) . . . . ?
C59 C58 C57 C56 81.9(3) . . . . ?
C61 C58 C57 C52 23.9(3) . . . . ?
C60 C58 C57 C52 146.3(2) . . . . ?
C59 C58 C57 C52 -93.5(3) . . . . ?
C52 C57 C56 C55 0.3(4) . . . . ?
C58 C57 C56 C55 -175.3(3) . . . . ?
C57 C56 C55 C54 -1.2(5) . . . . ?
C56 C55 C54 C53 0.8(5) . . . . ?
C55 C54 C53 C52 0.5(4) . . . . ?
C56 C57 C52 C53 1.0(3) . . . . ?
C58 C57 C52 C53 176.6(2) . . . . ?
C56 C57 C52 N4 -179.1(2) . . . . ?
C58 C57 C52 N4 -3.5(3) . . . . ?
C54 C53 C52 C57 -1.4(4) . . . . ?
C54 C53 C52 N4 178.7(2) . . . . ?
C66 N4 C52 C57 -19.1(3) . . . . ?
C49 N4 C52 C57 158.9(2) . . . . ?
C66 N4 C52 C53 160.8(2) . . . . ?
C49 N4 C52 C53 -21.2(3) . . . . ?
N3 C39 C29 C28 -0.2(3) . . . . ?
C40 C39 C29 C28 -177.8(2) . . . . ?
N3 C39 C29 C30 -177.97(18) . . . . ?
C40 C39 C29 C30 4.5(3) . . . . ?
N2 C28 C29 C39 -3.5(3) . . . . ?
C26 C28 C29 C39 178.2(2) . . . . ?
N2 C28 C29 C30 174.17(18) . . . . ?
C26 C28 C29 C30 -4.1(3) . . . . ?
C39 C29 C30 C37 86.0(2) . . . . ?
C28 C29 C30 C37 -91.7(2) . . . . ?
C39 C29 C30 C31 -90.9(2) . . . . ?
C28 C29 C30 C31 91.4(3) . . . . ?
C31 C30 C37 C36 1.1(3) . . . . ?
C29 C30 C37 C36 -175.7(2) . . . . ?
C31 C30 C37 C38 179.7(2) . . . . ?
C29 C30 C37 C38 2.9(3) . . . . ?
C30 C37 C36 C34 -1.5(4) . . . . ?
C38 C37 C36 C34 179.8(3) . . . . ?
C37 C36 C34 C33 0.5(4) . . . . ?
C37 C36 C34 C35 -179.9(3) . . . . ?
C36 C34 C33 C31 1.0(4) . . . . ?
C35 C34 C33 C31 -178.6(3) . . . . ?
C34 C33 C31 C30 -1.3(4) . . . . ?
C34 C33 C31 C32 178.1(3) . . . . ?
C37 C30 C31 C33 0.3(3) . . . . ?
C29 C30 C31 C33 177.1(2) . . . . ?
C37 C30 C31 C32 -179.1(2) . . . . ?
C29 C30 C31 C32 -2.3(3) . . . . ?
C304 O3 C301 C302 48.8(11) . . . . ?
O3 C301 C302 C303 -62.1(9) . . . . ?
C301 C302 C303 C304 51.8(11) . . . . ?
C301 O3 C304 C303 -15.7(14) . . . . ?
C302 C303 C304 O3 -22.9(14) . . . . ?
C104 O1 C101 C102 -49.9(17) . . . . ?
O1 C101 C102 C103 58.8(15) . . . . ?
C101 C102 C103 C104 -46.2(18) . . . . ?
C102 C103 C104 O1 16(2) . . . . ?
C101 O1 C104 C103 20(2) . . . . ?
C204 O2 C201 C202 -49(2) . . . . ?
O2 C201 C202 C203 60.4(14) . . . . ?
C201 C202 C203 C204 -50.4(18) . . . . ?
C201 O2 C204 C203 16(3) . . . . ?
C202 C203 C204 O2 22(2) . . . . ?
C404 O4 C401 C402 -45.6(19) . . . . ?
O4 C401 C402 C403 59.7(15) . . . . ?
C401 C402 C403 C404 -51.9(17) . . . . ?
C401 O4 C404 C403 12(2) . . . . ?
C402 C403 C404 O4 25(2) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043



# start Validation Reply Form
_vrf_PLAT260_nt0926_UHasselt_sample1_reMo 
;
PROBLEM: Large Average Ueq of Residue Including        O1      0.345 Check 
RESPONSE: Non-coordinated tetrahydrofuran solvent molecules.
;
_vrf_PLAT220_nt0926_UHasselt_sample1_reMo 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: The molecule contain wobbling fragments.
;
_vrf_PLAT241_nt0926_UHasselt_sample1_reMo 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C12 Check 
RESPONSE: Wobbling fragment of the main molecule.
;
_vrf_PLAT242_nt0926_UHasselt_sample1_reMo 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check 
RESPONSE: Wobbling fragment of the main molecule.
;
_vrf_PLAT243_nt0926_UHasselt_sample1_reMo 
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of         O3 Check 
RESPONSE: Non-coordinated tetrahydrofuran solvent molecules.
;
_vrf_PLAT340_nt0926_UHasselt_sample1_reMo 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00434 Ang.  
RESPONSE: The structure contains disordered solvent.
;
_vrf_PLAT411_nt0926_UHasselt_sample1_reMo 
;
PROBLEM: Short Inter H...H Contact  H30G     ..H65      .       2.08 Ang.  
RESPONSE: Disordered solvent molecule.
;
_vrf_PLAT413_nt0926_UHasselt_sample1_reMo 
;
PROBLEM: Short Inter XH3 .. XHn     H30F     ..H38C     .       2.06 Ang.  
RESPONSE: Disordered solvent molecule.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_nt0928_uhasselt_sample3_sq
_database_code_depnum_ccdc_archive 'CCDC 2122793'
loop_
_audit_author_name
_audit_author_address
'Nikolay Tumanov'
;Universite de Namur
Belgium
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"10,10'-(((1E,1'E)-(5,5-difluoro-10-mesityl-1,9-dimethyl-5H-4λ4,5λ4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine-3,7-diyl)bis(ethene-2,1-diyl))bis(4,1-phenylene))bis(10H-phenothiazine) bis(tetrahydrofuran) solvate"
_chemical_name_common            
"10,10'-(((1E,1'E)-(5,5-difluoro-10-mesityl-1,9-dimethyl-5H-4λ4,5λ4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine-3,7-diyl)bis(ethene-2,1-diyl))bis(4,1-phenylene))bis(10H-phenothiazine) bis(tetrahydrofuran) solvate"
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H47 B F2 N4 S2, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H63 B F2 N4 O2 S2'
_chemical_formula_weight         1081.15

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   18.46202(13)
_cell_length_b                   33.0260(2)
_cell_length_c                   8.81015(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.2948(7)
_cell_angle_gamma                90
_cell_volume                     5339.40(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13141
_cell_measurement_theta_min      2.5050
_cell_measurement_theta_max      66.9110

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    1.381
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur, Ruby, Gemini Ultra
;
_diffrn_detector_area_resol_mean 10.3712
_diffrn_reflns_number            28841
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.676
_diffrn_reflns_theta_max         67.211
_diffrn_reflns_theta_full        67.211
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9453
_reflns_number_gt                8159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+1.3263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9453
_refine_ls_number_parameters     627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1 S 0.94208(3) 0.84808(2) 1.17454(7) 0.0909(2) Uani 1 1 d . . . . .
S2 S 0.88985(3) 0.48039(2) 1.48286(5) 0.07630(17) Uani 1 1 d . . . . .
F1 F 0.49664(7) 0.66397(3) 0.71461(11) 0.0684(3) Uani 1 1 d . . . . .
F2 F 0.56157(5) 0.64542(3) 0.52485(14) 0.0693(3) Uani 1 1 d . . . . .
N1 N 0.80508(7) 0.84257(4) 0.95398(14) 0.0493(3) Uani 1 1 d . . . . .
N2 N 0.45778(7) 0.68834(4) 0.46139(14) 0.0442(3) Uani 1 1 d . . . . .
N3 N 0.44389(6) 0.61595(4) 0.52910(14) 0.0426(3) Uani 1 1 d . . . . .
N4 N 0.76101(7) 0.49907(4) 1.24131(15) 0.0489(3) Uani 1 1 d . . . . .
C1 C 0.79410(9) 0.84057(5) 1.11034(17) 0.0463(4) Uani 1 1 d . . . . .
C2 C 0.72491(9) 0.83573(5) 1.15477(19) 0.0522(4) Uani 1 1 d . . . . .
H2 H 0.684981 0.834510 1.080752 0.063 Uiso 1 1 calc R U . . .
C58 C 0.89235(12) 0.46698(7) 0.9748(2) 0.0765(6) Uani 1 1 d . . . . .
H58 H 0.892670 0.462486 0.870637 0.092 Uiso 1 1 calc R U . . .
C3 C 0.71426(11) 0.83269(6) 1.3066(2) 0.0649(5) Uani 1 1 d . . . . .
H3 H 0.667480 0.829117 1.334168 0.078 Uiso 1 1 calc R U . . .
C4 C 0.77242(14) 0.83493(8) 1.4171(2) 0.0811(6) Uani 1 1 d . . . . .
H4 H 0.765417 0.832219 1.519549 0.097 Uiso 1 1 calc R U . . .
C5 C 0.84125(13) 0.84122(8) 1.3756(2) 0.0804(6) Uani 1 1 d . . . . .
H5 H 0.880447 0.843876 1.450783 0.097 Uiso 1 1 calc R U . . .
C6 C 0.85286(10) 0.84365(6) 1.2230(2) 0.0601(4) Uani 1 1 d . . . . .
C7 C 0.92549(10) 0.87288(6) 0.9976(2) 0.0606(4) Uani 1 1 d . . . . .
C8 C 0.98041(12) 0.89626(8) 0.9485(3) 0.0817(7) Uani 1 1 d . . . . .
H8 H 1.023440 0.900106 1.012260 0.098 Uiso 1 1 calc R U . . .
C9 C 0.97209(13) 0.91391(9) 0.8064(3) 0.0931(8) Uani 1 1 d . . . . .
H9 H 1.009286 0.929588 0.773885 0.112 Uiso 1 1 calc R U . . .
C10 C 0.90868(13) 0.90822(8) 0.7131(3) 0.0834(7) Uani 1 1 d . . . . .
H10 H 0.902785 0.920090 0.616856 0.100 Uiso 1 1 calc R U . . .
C11 C 0.85336(10) 0.88497(6) 0.7610(2) 0.0620(5) Uani 1 1 d . . . . .
H11 H 0.810552 0.881324 0.696386 0.074 Uiso 1 1 calc R U . . .
C12 C 0.86064(9) 0.86698(5) 0.90386(18) 0.0487(4) Uani 1 1 d . . . . .
C13 C 0.74628(8) 0.82794(5) 0.84682(16) 0.0446(3) Uani 1 1 d . . . . .
C14 C 0.69105(9) 0.85284(5) 0.78350(19) 0.0490(4) Uani 1 1 d . . . . .
H14 H 0.692309 0.880361 0.805921 0.059 Uiso 1 1 calc R U . . .
C15 C 0.63382(9) 0.83714(5) 0.68688(19) 0.0485(4) Uani 1 1 d . . . . .
H15 H 0.597274 0.854350 0.644039 0.058 Uiso 1 1 calc R U . . .
C16 C 0.63004(8) 0.79610(5) 0.65283(17) 0.0447(3) Uani 1 1 d . . . . .
C17 C 0.68701(10) 0.77170(5) 0.7156(2) 0.0595(4) Uani 1 1 d . . . . .
H17 H 0.686414 0.744211 0.692537 0.071 Uiso 1 1 calc R U . . .
C18 C 0.74430(10) 0.78732(5) 0.8110(2) 0.0573(4) Uani 1 1 d . . . . .
H18 H 0.781793 0.770386 0.851471 0.069 Uiso 1 1 calc R U . . .
C19 C 0.56715(9) 0.77992(5) 0.55613(18) 0.0483(4) Uani 1 1 d . . . . .
H19 H 0.539765 0.798151 0.493083 0.058 Uiso 1 1 calc R U . . .
C20 C 0.54569(9) 0.74142(5) 0.55048(19) 0.0506(4) Uani 1 1 d . . . . .
H20 H 0.573537 0.722660 0.610093 0.061 Uiso 1 1 calc R U . . .
C21 C 0.48182(9) 0.72716(5) 0.45734(18) 0.0470(4) Uani 1 1 d . . . . .
C22 C 0.43481(9) 0.74890(5) 0.35008(19) 0.0522(4) Uani 1 1 d . . . . .
H22 H 0.439154 0.776206 0.326910 0.063 Uiso 1 1 calc R U . . .
C23 C 0.38177(9) 0.72345(5) 0.28547(19) 0.0509(4) Uani 1 1 d . . . . .
C24 C 0.32037(11) 0.73598(6) 0.1689(3) 0.0708(5) Uani 1 1 d . . . . .
H24A H 0.321994 0.720277 0.077626 0.106 Uiso 1 1 calc R U . . .
H24B H 0.325158 0.764188 0.145612 0.106 Uiso 1 1 calc R U . . .
H24C H 0.274728 0.731492 0.208901 0.106 Uiso 1 1 calc R U . . .
C25 C 0.39621(8) 0.68454(5) 0.35469(17) 0.0448(3) Uani 1 1 d . . . . .
C26 C 0.36244(8) 0.64715(5) 0.32832(17) 0.0436(3) Uani 1 1 d . . . . .
C27 C 0.30441(9) 0.64299(5) 0.19652(19) 0.0497(4) Uani 1 1 d . . . . .
C28 C 0.32635(11) 0.63642(5) 0.05079(19) 0.0577(4) Uani 1 1 d . . . . .
C29 C 0.40526(12) 0.63266(7) 0.0270(2) 0.0781(6) Uani 1 1 d . . . . .
H29A H 0.429420 0.657991 0.050542 0.117 Uiso 1 1 calc R U . . .
H29B H 0.409336 0.625653 -0.077431 0.117 Uiso 1 1 calc R U . . .
H29C H 0.427529 0.611922 0.092813 0.117 Uiso 1 1 calc R U . . .
C30 C 0.27306(14) 0.63367(7) -0.0725(2) 0.0777(6) Uani 1 1 d . . . . .
H30 H 0.287294 0.629460 -0.169308 0.093 Uiso 1 1 calc R U . . .
C31 C 0.20081(15) 0.63689(7) -0.0574(3) 0.0877(7) Uani 1 1 d . . . . .
C32 C 0.14305(19) 0.63405(11) -0.1936(4) 0.1410(14) Uani 1 1 d . . . . .
H32A H 0.156726 0.613634 -0.262575 0.212 Uiso 1 1 calc R U . . .
H32B H 0.138776 0.659684 -0.245103 0.212 Uiso 1 1 calc R U . . .
H32C H 0.097119 0.627015 -0.159087 0.212 Uiso 1 1 calc R U . . .
C33 C 0.17993(12) 0.64278(7) 0.0867(3) 0.0855(7) Uani 1 1 d . . . . .
H33 H 0.130585 0.644716 0.098317 0.103 Uiso 1 1 calc R U . . .
C34 C 0.23132(10) 0.64593(6) 0.2165(2) 0.0661(5) Uani 1 1 d . . . . .
C35 C 0.20723(13) 0.65251(9) 0.3717(3) 0.0992(8) Uani 1 1 d . . . . .
H35A H 0.228414 0.632131 0.440544 0.149 Uiso 1 1 calc R U . . .
H35B H 0.155070 0.650822 0.365256 0.149 Uiso 1 1 calc R U . . .
H35C H 0.222778 0.678791 0.408746 0.149 Uiso 1 1 calc R U . . .
C36 C 0.38547(8) 0.61314(5) 0.41542(17) 0.0427(3) Uani 1 1 d . . . . .
C37 C 0.36035(9) 0.57233(5) 0.41059(18) 0.0481(4) Uani 1 1 d . . . . .
C38 C 0.29762(10) 0.55396(5) 0.3111(2) 0.0608(5) Uani 1 1 d . . . . .
H38A H 0.252585 0.562705 0.345420 0.091 Uiso 1 1 calc R U . . .
H38B H 0.300793 0.524973 0.316841 0.091 Uiso 1 1 calc R U . . .
H38C H 0.299389 0.562443 0.207320 0.091 Uiso 1 1 calc R U . . .
C39 C 0.40437(9) 0.55174(5) 0.5207(2) 0.0537(4) Uani 1 1 d . . . . .
H39 H 0.400544 0.524393 0.543757 0.064 Uiso 1 1 calc R U . . .
C40 C 0.45598(8) 0.57868(5) 0.59267(18) 0.0465(4) Uani 1 1 d . . . . .
C41 C 0.51408(9) 0.57120(5) 0.71283(18) 0.0490(4) Uani 1 1 d . . . . .
H41 H 0.542858 0.593109 0.747845 0.059 Uiso 1 1 calc R U . . .
C42 C 0.52961(9) 0.53538(5) 0.77730(18) 0.0501(4) Uani 1 1 d . . . . .
H42 H 0.500398 0.513648 0.742216 0.060 Uiso 1 1 calc R U . . .
C43 C 0.58834(8) 0.52707(5) 0.89811(18) 0.0463(3) Uani 1 1 d . . . . .
C44 C 0.59371(9) 0.48915(5) 0.9684(2) 0.0534(4) Uani 1 1 d . . . . .
H44 H 0.559236 0.469422 0.937746 0.064 Uiso 1 1 calc R U . . .
C45 C 0.64913(9) 0.48010(5) 1.08280(19) 0.0512(4) Uani 1 1 d . . . . .
H45 H 0.650823 0.454822 1.129565 0.061 Uiso 1 1 calc R U . . .
C46 C 0.70130(8) 0.50849(5) 1.12662(17) 0.0472(4) Uani 1 1 d . . . . .
C47 C 0.69724(9) 0.54647(5) 1.05783(19) 0.0540(4) Uani 1 1 d . . . . .
H47 H 0.732582 0.565823 1.087343 0.065 Uiso 1 1 calc R U . . .
C48 C 0.64160(9) 0.55564(5) 0.94687(19) 0.0523(4) Uani 1 1 d . . . . .
H48 H 0.639317 0.581327 0.903396 0.063 Uiso 1 1 calc R U . . .
C49 C 0.76100(8) 0.51897(5) 1.38406(17) 0.0445(3) Uani 1 1 d . . . . .
C50 C 0.70173(9) 0.54187(5) 1.41767(19) 0.0498(4) Uani 1 1 d . . . . .
H50 H 0.661046 0.543925 1.345859 0.060 Uiso 1 1 calc R U . . .
C51 C 0.70215(11) 0.56168(5) 1.5562(2) 0.0579(4) Uani 1 1 d . . . . .
H51 H 0.661461 0.576436 1.576794 0.069 Uiso 1 1 calc R U . . .
C52 C 0.76200(11) 0.55981(5) 1.6637(2) 0.0601(4) Uani 1 1 d . . . . .
H52 H 0.762896 0.574068 1.754919 0.072 Uiso 1 1 calc R U . . .
C53 C 0.82024(10) 0.53656(6) 1.63400(19) 0.0571(4) Uani 1 1 d . . . . .
H53 H 0.860887 0.535001 1.706110 0.069 Uiso 1 1 calc R U . . .
C54 C 0.81955(9) 0.51529(5) 1.49800(18) 0.0504(4) Uani 1 1 d . . . . .
C55 C 0.88960(9) 0.47854(5) 1.2832(2) 0.0551(4) Uani 1 1 d . . . . .
C56 C 0.95284(11) 0.46626(7) 1.2262(2) 0.0698(5) Uani 1 1 d . . . . .
H56 H 0.994960 0.462282 1.292604 0.084 Uiso 1 1 calc R U . . .
C57 C 0.95422(12) 0.45985(8) 1.0719(3) 0.0812(6) Uani 1 1 d . . . . .
H57 H 0.996513 0.450817 1.034365 0.097 Uiso 1 1 calc R U . . .
C59 C 0.82961(10) 0.48074(6) 1.0295(2) 0.0609(4) Uani 1 1 d . . . . .
H59 H 0.788723 0.486281 0.961250 0.073 Uiso 1 1 calc R U . . .
C60 C 0.82656(9) 0.48646(5) 1.18495(18) 0.0487(4) Uani 1 1 d . . . . .
B1 B 0.49228(9) 0.65360(5) 0.5614(2) 0.0443(4) 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
S1 C6 1.753(2) . ?
S1 C7 1.758(2) . ?
S2 C54 1.7517(17) . ?
S2 C55 1.7594(18) . ?
F1 B1 1.387(2) . ?
F2 B1 1.379(2) . ?
N1 C12 1.413(2) . ?
N1 C1 1.416(2) . ?
N1 C13 1.4417(18) . ?
N2 C21 1.3587(19) . ?
N2 C25 1.3989(18) . ?
N2 B1 1.541(2) . ?
N3 C40 1.3606(19) . ?
N3 C36 1.3922(18) . ?
N3 B1 1.539(2) . ?
N4 C49 1.419(2) . ?
N4 C60 1.420(2) . ?
N4 C46 1.4453(19) . ?
C1 C2 1.386(2) . ?
C1 C6 1.392(2) . ?
C2 C3 1.377(2) . ?
C2 H2 0.9300 . ?
C58 C57 1.371(3) . ?
C58 C59 1.379(3) . ?
C58 H58 0.9300 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.381(3) . ?
C7 C12 1.392(2) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9300 . ?
C13 C18 1.378(2) . ?
C13 C14 1.379(2) . ?
C14 C15 1.383(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(2) . ?
C16 C19 1.464(2) . ?
C17 C18 1.377(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.331(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.440(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.408(2) . ?
C22 C23 1.367(2) . ?
C22 H22 0.9300 . ?
C23 C25 1.435(2) . ?
C23 C24 1.502(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.391(2) . ?
C26 C36 1.400(2) . ?
C26 C27 1.497(2) . ?
C27 C34 1.383(3) . ?
C27 C28 1.405(3) . ?
C28 C30 1.386(3) . ?
C28 C29 1.499(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.359(4) . ?
C30 H30 0.9300 . ?
C31 C33 1.380(4) . ?
C31 C32 1.518(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.407(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.500(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.424(2) . ?
C37 C39 1.375(2) . ?
C37 C38 1.502(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.403(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.443(2) . ?
C41 C42 1.330(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.460(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(2) . ?
C43 C48 1.396(2) . ?
C44 C45 1.388(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.391(2) . ?
C47 C48 1.372(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.388(2) . ?
C49 C54 1.397(2) . ?
C50 C51 1.384(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.376(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(2) . ?
C53 H53 0.9300 . ?
C55 C56 1.382(3) . ?
C55 C60 1.397(2) . ?
C56 C57 1.378(3) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C59 C60 1.390(2) . ?
C59 H59 0.9300 . ?

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
C6 S1 C7 100.26(9) . . ?
C54 S2 C55 100.26(8) . . ?
C12 N1 C1 121.13(12) . . ?
C12 N1 C13 120.45(12) . . ?
C1 N1 C13 116.34(12) . . ?
C21 N2 C25 108.09(12) . . ?
C21 N2 B1 127.00(12) . . ?
C25 N2 B1 124.89(12) . . ?
C40 N3 C36 108.37(12) . . ?
C40 N3 B1 126.09(12) . . ?
C36 N3 B1 125.09(12) . . ?
C49 N4 C60 121.92(13) . . ?
C49 N4 C46 116.46(12) . . ?
C60 N4 C46 115.64(12) . . ?
C2 C1 C6 118.53(15) . . ?
C2 C1 N1 121.00(14) . . ?
C6 C1 N1 120.47(15) . . ?
C3 C2 C1 121.14(17) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C57 C58 C59 120.84(19) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C4 C3 C2 120.15(19) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.60(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.78(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.74(18) . . ?
C5 C6 S1 119.37(15) . . ?
C1 C6 S1 120.81(14) . . ?
C8 C7 C12 120.38(18) . . ?
C8 C7 S1 118.41(15) . . ?
C12 C7 S1 121.06(14) . . ?
C9 C8 C7 120.65(19) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.46(19) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 121.01(18) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.08(16) . . ?
C11 C12 N1 121.83(15) . . ?
C7 C12 N1 120.08(15) . . ?
C18 C13 C14 119.21(14) . . ?
C18 C13 N1 118.38(14) . . ?
C14 C13 N1 122.37(14) . . ?
C13 C14 C15 120.44(14) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 121.05(15) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 117.52(14) . . ?
C15 C16 C19 120.00(14) . . ?
C17 C16 C19 122.47(14) . . ?
C18 C17 C16 121.48(15) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.25(16) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C16 125.75(15) . . ?
C20 C19 H19 117.1 . . ?
C16 C19 H19 117.1 . . ?
C19 C20 C21 123.74(15) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
N2 C21 C22 108.65(13) . . ?
N2 C21 C20 122.90(14) . . ?
C22 C21 C20 128.45(14) . . ?
C23 C22 C21 109.07(14) . . ?
C23 C22 H22 125.5 . . ?
C21 C22 H22 125.5 . . ?
C22 C23 C25 106.41(14) . . ?
C22 C23 C24 124.60(15) . . ?
C25 C23 C24 128.96(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 120.52(13) . . ?
C26 C25 C23 131.67(14) . . ?
N2 C25 C23 107.75(12) . . ?
C25 C26 C36 121.13(13) . . ?
C25 C26 C27 118.71(13) . . ?
C36 C26 C27 119.99(13) . . ?
C34 C27 C28 120.68(16) . . ?
C34 C27 C26 121.32(16) . . ?
C28 C27 C26 117.99(15) . . ?
C30 C28 C27 118.37(19) . . ?
C30 C28 C29 120.14(19) . . ?
C27 C28 C29 121.48(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 122.5(2) . . ?
C31 C30 H30 118.7 . . ?
C28 C30 H30 118.7 . . ?
C30 C31 C33 118.51(19) . . ?
C30 C31 C32 122.0(3) . . ?
C33 C31 C32 119.5(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 121.8(2) . . ?
C31 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C27 C34 C33 118.1(2) . . ?
C27 C34 C35 121.15(18) . . ?
C33 C34 C35 120.7(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C26 120.38(13) . . ?
N3 C36 C37 107.97(13) . . ?
C26 C36 C37 131.64(13) . . ?
C39 C37 C36 106.36(13) . . ?
C39 C37 C38 124.76(15) . . ?
C36 C37 C38 128.86(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 108.94(14) . . ?
C37 C39 H39 125.5 . . ?
C40 C39 H39 125.5 . . ?
N3 C40 C39 108.36(13) . . ?
N3 C40 C41 122.13(13) . . ?
C39 C40 C41 129.50(14) . . ?
C42 C41 C40 124.99(15) . . ?
C42 C41 H41 117.5 . . ?
C40 C41 H41 117.5 . . ?
C41 C42 C43 125.93(15) . . ?
C41 C42 H42 117.0 . . ?
C43 C42 H42 117.0 . . ?
C44 C43 C48 117.16(14) . . ?
C44 C43 C42 120.21(14) . . ?
C48 C43 C42 122.62(14) . . ?
C45 C44 C43 121.76(15) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C44 119.81(15) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 119.46(14) . . ?
C45 C46 N4 120.59(14) . . ?
C47 C46 N4 119.94(14) . . ?
C48 C47 C46 120.64(15) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 121.14(15) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 117.38(14) . . ?
C50 C49 N4 121.19(14) . . ?
C54 C49 N4 121.40(14) . . ?
C51 C50 C49 121.15(16) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C50 120.83(17) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 118.79(16) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C54 121.05(17) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 120.61(16) . . ?
C53 C54 S2 117.52(13) . . ?
C49 C54 S2 121.58(12) . . ?
C56 C55 C60 120.62(17) . . ?
C56 C55 S2 117.66(14) . . ?
C60 C55 S2 121.58(13) . . ?
C57 C56 C55 120.77(19) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 119.02(19) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C58 C59 C60 121.02(17) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C59 C60 C55 117.66(16) . . ?
C59 C60 N4 120.84(14) . . ?
C55 C60 N4 121.48(14) . . ?
F2 B1 F1 108.61(13) . . ?
F2 B1 N3 109.45(13) . . ?
F1 B1 N3 110.47(13) . . ?
F2 B1 N2 110.38(13) . . ?
F1 B1 N2 110.43(13) . . ?
N3 B1 N2 107.49(11) . . ?

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
C12 N1 C1 C2 146.39(16) . . . . ?
C13 N1 C1 C2 -17.3(2) . . . . ?
C12 N1 C1 C6 -33.3(2) . . . . ?
C13 N1 C1 C6 163.04(16) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
N1 C1 C2 C3 178.25(16) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 S1 -175.5(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
N1 C1 C6 C5 -179.35(18) . . . . ?
C2 C1 C6 S1 177.81(13) . . . . ?
N1 C1 C6 S1 -2.5(2) . . . . ?
C7 S1 C6 C5 -153.72(18) . . . . ?
C7 S1 C6 C1 29.43(18) . . . . ?
C6 S1 C7 C8 154.33(18) . . . . ?
C6 S1 C7 C12 -30.09(18) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
S1 C7 C8 C9 175.3(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C10 C11 C12 N1 -179.00(19) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
S1 C7 C12 C11 -175.12(15) . . . . ?
C8 C7 C12 N1 179.13(19) . . . . ?
S1 C7 C12 N1 3.6(2) . . . . ?
C1 N1 C12 C11 -148.74(17) . . . . ?
C13 N1 C12 C11 14.3(2) . . . . ?
C1 N1 C12 C7 32.6(2) . . . . ?
C13 N1 C12 C7 -164.43(16) . . . . ?
C12 N1 C13 C18 108.86(18) . . . . ?
C1 N1 C13 C18 -87.34(19) . . . . ?
C12 N1 C13 C14 -73.4(2) . . . . ?
C1 N1 C13 C14 90.41(19) . . . . ?
C18 C13 C14 C15 0.9(2) . . . . ?
N1 C13 C14 C15 -176.84(15) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 -2.0(2) . . . . ?
C14 C15 C16 C19 177.06(15) . . . . ?
C15 C16 C17 C18 1.6(3) . . . . ?
C19 C16 C17 C18 -177.46(17) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C14 C13 C18 C17 -1.3(3) . . . . ?
N1 C13 C18 C17 176.51(16) . . . . ?
C15 C16 C19 C20 -159.02(17) . . . . ?
C17 C16 C19 C20 20.0(3) . . . . ?
C16 C19 C20 C21 177.70(16) . . . . ?
C25 N2 C21 C22 1.27(18) . . . . ?
B1 N2 C21 C22 179.71(15) . . . . ?
C25 N2 C21 C20 -178.42(15) . . . . ?
B1 N2 C21 C20 0.0(3) . . . . ?
C19 C20 C21 N2 -175.05(17) . . . . ?
C19 C20 C21 C22 5.3(3) . . . . ?
N2 C21 C22 C23 -0.8(2) . . . . ?
C20 C21 C22 C23 178.89(17) . . . . ?
C21 C22 C23 C25 0.0(2) . . . . ?
C21 C22 C23 C24 178.21(18) . . . . ?
C21 N2 C25 C26 176.40(15) . . . . ?
B1 N2 C25 C26 -2.1(2) . . . . ?
C21 N2 C25 C23 -1.29(18) . . . . ?
B1 N2 C25 C23 -179.76(15) . . . . ?
C22 C23 C25 C26 -176.54(18) . . . . ?
C24 C23 C25 C26 5.3(3) . . . . ?
C22 C23 C25 N2 0.80(19) . . . . ?
C24 C23 C25 N2 -177.33(18) . . . . ?
N2 C25 C26 C36 4.9(2) . . . . ?
C23 C25 C26 C36 -178.00(17) . . . . ?
N2 C25 C26 C27 -170.36(14) . . . . ?
C23 C25 C26 C27 6.7(3) . . . . ?
C25 C26 C27 C34 -97.1(2) . . . . ?
C36 C26 C27 C34 87.6(2) . . . . ?
C25 C26 C27 C28 82.2(2) . . . . ?
C36 C26 C27 C28 -93.14(19) . . . . ?
C34 C27 C28 C30 1.1(3) . . . . ?
C26 C27 C28 C30 -178.20(16) . . . . ?
C34 C27 C28 C29 -179.27(18) . . . . ?
C26 C27 C28 C29 1.4(2) . . . . ?
C27 C28 C30 C31 -0.3(3) . . . . ?
C29 C28 C30 C31 -180.0(2) . . . . ?
C28 C30 C31 C33 -0.6(3) . . . . ?
C28 C30 C31 C32 179.7(2) . . . . ?
C30 C31 C33 C34 0.7(4) . . . . ?
C32 C31 C33 C34 -179.5(2) . . . . ?
C28 C27 C34 C33 -1.0(3) . . . . ?
C26 C27 C34 C33 178.32(17) . . . . ?
C28 C27 C34 C35 179.4(2) . . . . ?
C26 C27 C34 C35 -1.4(3) . . . . ?
C31 C33 C34 C27 0.0(3) . . . . ?
C31 C33 C34 C35 179.7(2) . . . . ?
C40 N3 C36 C26 -178.40(15) . . . . ?
B1 N3 C36 C26 -5.7(2) . . . . ?
C40 N3 C36 C37 0.60(17) . . . . ?
B1 N3 C36 C37 173.26(15) . . . . ?
C25 C26 C36 N3 -1.2(2) . . . . ?
C27 C26 C36 N3 174.08(14) . . . . ?
C25 C26 C36 C37 -179.89(17) . . . . ?
C27 C26 C36 C37 -4.6(3) . . . . ?
N3 C36 C37 C39 -0.22(19) . . . . ?
C26 C36 C37 C39 178.62(17) . . . . ?
N3 C36 C37 C38 178.26(17) . . . . ?
C26 C36 C37 C38 -2.9(3) . . . . ?
C36 C37 C39 C40 -0.2(2) . . . . ?
C38 C37 C39 C40 -178.78(17) . . . . ?
C36 N3 C40 C39 -0.73(18) . . . . ?
B1 N3 C40 C39 -173.30(15) . . . . ?
C36 N3 C40 C41 178.84(15) . . . . ?
B1 N3 C40 C41 6.3(2) . . . . ?
C37 C39 C40 N3 0.6(2) . . . . ?
C37 C39 C40 C41 -178.94(17) . . . . ?
N3 C40 C41 C42 -178.54(17) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C40 C41 C42 C43 179.56(16) . . . . ?
C41 C42 C43 C44 172.56(17) . . . . ?
C41 C42 C43 C48 -8.5(3) . . . . ?
C48 C43 C44 C45 0.5(3) . . . . ?
C42 C43 C44 C45 179.51(16) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C44 C45 C46 C47 1.3(3) . . . . ?
C44 C45 C46 N4 -177.55(15) . . . . ?
C49 N4 C46 C45 -110.67(18) . . . . ?
C60 N4 C46 C45 95.95(19) . . . . ?
C49 N4 C46 C47 70.5(2) . . . . ?
C60 N4 C46 C47 -82.90(19) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
N4 C46 C47 C48 178.85(15) . . . . ?
C46 C47 C48 C43 -1.1(3) . . . . ?
C44 C43 C48 C47 0.8(3) . . . . ?
C42 C43 C48 C47 -178.17(16) . . . . ?
C60 N4 C49 C50 160.00(15) . . . . ?
C46 N4 C49 C50 8.4(2) . . . . ?
C60 N4 C49 C54 -22.0(2) . . . . ?
C46 N4 C49 C54 -173.62(14) . . . . ?
C54 C49 C50 C51 2.8(2) . . . . ?
N4 C49 C50 C51 -179.19(15) . . . . ?
C49 C50 C51 C52 1.1(3) . . . . ?
C50 C51 C52 C53 -2.7(3) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
C52 C53 C54 C49 3.8(3) . . . . ?
C52 C53 C54 S2 -170.24(14) . . . . ?
C50 C49 C54 C53 -5.2(2) . . . . ?
N4 C49 C54 C53 176.79(15) . . . . ?
C50 C49 C54 S2 168.59(12) . . . . ?
N4 C49 C54 S2 -9.5(2) . . . . ?
C55 S2 C54 C53 -155.99(14) . . . . ?
C55 S2 C54 C49 30.07(16) . . . . ?
C54 S2 C55 C56 156.75(16) . . . . ?
C54 S2 C55 C60 -27.56(17) . . . . ?
C60 C55 C56 C57 -2.9(3) . . . . ?
S2 C55 C56 C57 172.87(19) . . . . ?
C59 C58 C57 C56 0.6(4) . . . . ?
C55 C56 C57 C58 1.9(4) . . . . ?
C57 C58 C59 C60 -2.2(3) . . . . ?
C58 C59 C60 C55 1.2(3) . . . . ?
C58 C59 C60 N4 -177.46(19) . . . . ?
C56 C55 C60 C59 1.3(3) . . . . ?
S2 C55 C60 C59 -174.30(14) . . . . ?
C56 C55 C60 N4 179.94(17) . . . . ?
S2 C55 C60 N4 4.4(2) . . . . ?
C49 N4 C60 C59 -156.66(16) . . . . ?
C46 N4 C60 C59 -4.9(2) . . . . ?
C49 N4 C60 C55 24.7(2) . . . . ?
C46 N4 C60 C55 176.49(15) . . . . ?
C40 N3 B1 F2 59.1(2) . . . . ?
C36 N3 B1 F2 -112.31(16) . . . . ?
C40 N3 B1 F1 -60.5(2) . . . . ?
C36 N3 B1 F1 128.14(15) . . . . ?
C40 N3 B1 N2 178.96(14) . . . . ?
C36 N3 B1 N2 7.6(2) . . . . ?
C21 N2 B1 F2 -62.6(2) . . . . ?
C25 N2 B1 F2 115.62(16) . . . . ?
C21 N2 B1 F1 57.5(2) . . . . ?
C25 N2 B1 F1 -124.27(15) . . . . ?
C21 N2 B1 N3 178.12(14) . . . . ?
C25 N2 B1 N3 -3.7(2) . . . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.031




# start Validation Reply Form
_vrf_PLAT220_nt0928_uhasselt_sample3_sq 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.3 Ratio 
RESPONSE: Wobbling fragments in the molecule.
;
_vrf_PLAT230_nt0928_uhasselt_sample3_sq 
;
PROBLEM: Hirshfeld Test Diff for    C31      --C33      .        6.5 s.u.  
RESPONSE: Wobbling fragment.
;
_vrf_PLAT241_nt0928_uhasselt_sample3_sq 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Wobbling fragment.
;
_vrf_PLAT911_nt0928_uhasselt_sample3_sq 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.598        119 Report
RESPONSE: These reflections are missing in the highest and lowest resolution 
shells because of the instrument geometry limitations.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_nt0930_UHasselt_sample5
_database_code_depnum_ccdc_archive 'CCDC 2122794'
loop_
_audit_author_name
_audit_author_address
'Nikolay Tumanov'
;Universite de Namur
Belgium
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
9,9'-(((1E,1'E)-(5,5-difluoro-10-mesityl-1,9-dimethyl-5H-4λ4,5λ4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine-3,7-diyl)bis(ethene-2,1-diyl))bis(4,1-phenylene))bis(9H-carbazole)
_chemical_name_common            
9,9'-(((1E,1'E)-(5,5-difluoro-10-mesityl-1,9-dimethyl-5H-4λ4,5λ4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine-3,7-diyl)bis(ethene-2,1-diyl))bis(4,1-phenylene))bis(9H-carbazole)
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H47 B F2 N4'
_chemical_formula_sum            'C60 H47 B F2 N4'
_chemical_formula_weight         872.82

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   15.9492(2)
_cell_length_b                   18.5820(2)
_cell_length_c                   15.84353(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.2982(12)
_cell_angle_gamma                90
_cell_volume                     4633.84(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6228
_cell_measurement_theta_min      3.6720
_cell_measurement_theta_max      66.8760

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur, Ruby, Gemini Ultra
;
_diffrn_detector_area_resol_mean 10.3712
_diffrn_reflns_number            12050
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.680
_diffrn_reflns_theta_max         67.085
_diffrn_reflns_theta_full        67.085
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4102
_reflns_number_gt                3464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+0.9822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4102
_refine_ls_number_parameters     426
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.56600(8) 0.32923(5) 0.23317(6) 0.1100(4) Uani 1 1 d . . . . .
N2 N 0.53113(7) 0.42080(5) 0.32695(6) 0.0568(3) Uani 1 1 d . . . . .
N1 N 0.6727(11) -0.0061(4) 0.5399(7) 0.0599(19) Uani 0.60(2) 1 d D . P A 1
C1 C 0.6924(9) -0.0451(4) 0.4705(7) 0.0569(17) Uani 0.60(2) 1 d D . P A 1
C2 C 0.7210(7) -0.0205(5) 0.3978(6) 0.0663(14) Uani 0.60(2) 1 d D . P A 1
H2 H 0.724472 0.028441 0.386573 0.080 Uiso 0.60(2) 1 calc R U P A 1
C3 C 0.7441(6) -0.0715(4) 0.3425(5) 0.0725(14) Uani 0.60(2) 1 d D . P A 1
H3 H 0.765678 -0.056373 0.294322 0.087 Uiso 0.60(2) 1 calc R U P A 1
C4 C 0.7362(5) -0.1445(4) 0.3566(5) 0.0759(15) Uani 0.60(2) 1 d D . P A 1
H4 H 0.750905 -0.177308 0.317126 0.091 Uiso 0.60(2) 1 calc R U P A 1
C5 C 0.7068(4) -0.1694(3) 0.4287(5) 0.0669(15) Uani 0.60(2) 1 d D . P A 1
H5 H 0.699721 -0.218386 0.437167 0.080 Uiso 0.60(2) 1 calc R U P A 1
C6 C 0.6880(12) -0.1191(5) 0.4886(8) 0.0608(15) Uani 0.60(2) 1 d D . P A 1
C7 C 0.6594(12) -0.1248(4) 0.5709(8) 0.0553(16) Uani 0.60(2) 1 d D . P A 1
C8 C 0.6434(10) -0.1818(5) 0.6233(8) 0.0674(16) Uani 0.60(2) 1 d D . P A 1
H8 H 0.648713 -0.229054 0.605556 0.081 Uiso 0.60(2) 1 calc R U P A 1
C9 C 0.6194(7) -0.1675(5) 0.7019(6) 0.0671(17) Uani 0.60(2) 1 d D . P A 1
H9 H 0.612047 -0.205352 0.738446 0.081 Uiso 0.60(2) 1 calc R U P A 1
C10 C 0.6064(12) -0.0973(6) 0.7267(7) 0.0684(18) Uani 0.60(2) 1 d D . P A 1
H10 H 0.586820 -0.089122 0.777998 0.082 Uiso 0.60(2) 1 calc R U P A 1
C11 C 0.6220(15) -0.0390(5) 0.6764(9) 0.0626(18) Uani 0.60(2) 1 d D . P A 1
H11 H 0.613155 0.008108 0.692854 0.075 Uiso 0.60(2) 1 calc R U P A 1
C12 C 0.6513(13) -0.0546(5) 0.6005(8) 0.0574(19) Uani 0.60(2) 1 d D . P A 1
N1B N 0.6665(18) -0.0059(8) 0.5470(12) 0.071(4) Uani 0.40(2) 1 d D . P A 2
C1B C 0.6900(17) -0.0515(8) 0.4839(13) 0.077(3) Uani 0.40(2) 1 d D . P A 2
C2B C 0.7153(14) -0.0317(9) 0.4083(11) 0.096(4) Uani 0.40(2) 1 d D . P A 2
H2B H 0.721367 0.016331 0.394029 0.116 Uiso 0.40(2) 1 calc R U P A 2
C3B C 0.7315(14) -0.0872(11) 0.3544(11) 0.116(5) Uani 0.40(2) 1 d D . P A 2
H3B H 0.747580 -0.076457 0.302029 0.140 Uiso 0.40(2) 1 calc R U P A 2
C4B C 0.7240(13) -0.1568(10) 0.3773(12) 0.123(5) Uani 0.40(2) 1 d D . P A 2
H4B H 0.736408 -0.192848 0.340507 0.147 Uiso 0.40(2) 1 calc R U P A 2
C5B C 0.6989(12) -0.1759(8) 0.4523(13) 0.111(4) Uani 0.40(2) 1 d D . P A 2
H5B H 0.695443 -0.224190 0.466751 0.133 Uiso 0.40(2) 1 calc R U P A 2
C6B C 0.6784(17) -0.1228(7) 0.5069(13) 0.071(3) Uani 0.40(2) 1 d D . P A 2
C7B C 0.656(2) -0.1214(8) 0.5911(14) 0.069(3) Uani 0.40(2) 1 d D . P A 2
C8B C 0.6366(16) -0.1757(7) 0.6469(13) 0.082(4) Uani 0.40(2) 1 d D . P A 2
H8B H 0.641114 -0.224080 0.633537 0.098 Uiso 0.40(2) 1 calc R U P A 2
C9B C 0.6112(14) -0.1546(10) 0.7217(13) 0.091(4) Uani 0.40(2) 1 d D . P A 2
H9B H 0.596884 -0.189469 0.759078 0.110 Uiso 0.40(2) 1 calc R U P A 2
C10B C 0.607(2) -0.0834(11) 0.7427(14) 0.083(3) Uani 0.40(2) 1 d D . P A 2
H10B H 0.591571 -0.071333 0.795237 0.100 Uiso 0.40(2) 1 calc R U P A 2
C11B C 0.623(3) -0.0291(10) 0.6890(15) 0.073(3) Uani 0.40(2) 1 d D . P A 2
H11B H 0.619354 0.019095 0.703880 0.088 Uiso 0.40(2) 1 calc R U P A 2
C12B C 0.645(2) -0.0492(8) 0.6122(14) 0.063(3) Uani 0.40(2) 1 d D . P A 2
C13 C 0.65514(8) 0.06982(7) 0.53721(8) 0.0601(3) Uani 1 1 d . . . . .
C14 C 0.58828(10) 0.09475(8) 0.47845(11) 0.0797(5) Uani 1 1 d . . . . .
H14 H 0.551954 0.062311 0.446161 0.096 Uiso 1 1 calc R U . . .
C15 C 0.57523(10) 0.16727(8) 0.46749(11) 0.0805(5) Uani 1 1 d . . . . .
H15 H 0.530065 0.183281 0.427284 0.097 Uiso 1 1 calc R U . . .
C16 C 0.62760(9) 0.21749(7) 0.51480(8) 0.0603(3) Uani 1 1 d . . . . .
C17 C 0.69263(9) 0.19097(7) 0.57588(8) 0.0647(3) Uani 1 1 d . . . . .
H17 H 0.727581 0.223115 0.610188 0.078 Uiso 1 1 calc R U . . .
C18 C 0.70656(9) 0.11787(7) 0.58682(8) 0.0645(3) Uani 1 1 d . . . . .
H18 H 0.750758 0.101315 0.627781 0.077 Uiso 1 1 calc R U . . .
C19 C 0.61791(9) 0.29483(7) 0.49829(8) 0.0650(3) Uani 1 1 d . . . . .
H19 H 0.644760 0.326248 0.539756 0.078 Uiso 1 1 calc R U . . .
C20 C 0.57324(9) 0.32316(7) 0.42789(9) 0.0659(4) Uani 1 1 d . . . . .
H20 H 0.543969 0.291196 0.388570 0.079 Uiso 1 1 calc R U . . .
C21 C 0.56583(9) 0.39876(6) 0.40663(8) 0.0599(3) Uani 1 1 d . . . . .
C22 C 0.58974(9) 0.45965(7) 0.45691(9) 0.0640(3) Uani 1 1 d . . . . .
H22 H 0.615197 0.459088 0.514015 0.077 Uiso 1 1 calc R U . . .
C23 C 0.56953(8) 0.52041(6) 0.40826(8) 0.0568(3) Uani 1 1 d . . . . .
C24 C 0.58484(10) 0.59616(7) 0.43989(9) 0.0669(4) Uani 1 1 d . . . . .
H24A H 0.627213 0.618189 0.411683 0.100 Uiso 1 1 calc R U . . .
H24B H 0.604172 0.595647 0.500497 0.100 Uiso 1 1 calc R U . . .
H24C H 0.532927 0.623088 0.427712 0.100 Uiso 1 1 calc R U . . .
C25 C 0.53221(8) 0.49593(6) 0.32511(7) 0.0528(3) Uani 1 1 d . . . . .
C26 C 0.500000 0.53276(8) 0.250000 0.0503(4) Uani 1 2 d S T P . .
C27 C 0.500000 0.61311(8) 0.250000 0.0497(4) Uani 1 2 d S T P . .
C28 C 0.57289(8) 0.65025(6) 0.23631(8) 0.0560(3) Uani 1 1 d . . . . .
C29 C 0.65176(9) 0.61078(8) 0.22271(10) 0.0722(4) Uani 1 1 d . . . . .
H29A H 0.676306 0.587288 0.274848 0.108 Uiso 1 1 calc R U . . .
H29B H 0.691897 0.644317 0.206131 0.108 Uiso 1 1 calc R U . . .
H29C H 0.637495 0.575493 0.178465 0.108 Uiso 1 1 calc R U . . .
C30 C 0.57074(9) 0.72483(7) 0.23646(10) 0.0727(4) Uani 1 1 d . . . . .
H30 H 0.618795 0.749985 0.227084 0.087 Uiso 1 1 calc R U . . .
C31 C 0.500000 0.76318(10) 0.250000 0.0817(6) Uani 1 2 d S T P . .
C32 C 0.500000 0.84485(12) 0.250000 0.1394(14) Uani 1 2 d S T P . .
H32A H 0.553095 0.862070 0.280574 0.209 Uiso 0.5 1 calc R U P B -1
H32B H 0.454328 0.862070 0.277282 0.209 Uiso 0.5 1 calc R U P B -1
H32C H 0.492577 0.862070 0.192143 0.209 Uiso 0.5 1 calc R U P B -1
B1 B 0.500000 0.37231(10) 0.250000 0.0670(6) Uani 1 2 d S T P . .


_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 1.3822(15) . ?
N2 C21 1.3571(15) . ?
N2 C25 1.3965(14) . ?
N2 B1 1.5327(15) . ?
N1 C1 1.395(7) . ?
N1 C12 1.399(7) . ?
N1 C13 1.438(9) . ?
C1 C2 1.383(7) . ?
C1 C6 1.409(7) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.453(6) . ?
C7 C8 1.394(7) . ?
C7 C12 1.399(7) . ?
C8 C9 1.387(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(7) . ?
C11 H11 0.9300 . ?
N1B C12B 1.393(11) . ?
N1B C1B 1.407(12) . ?
N1B C13 1.424(15) . ?
C1B C2B 1.373(11) . ?
C1B C6B 1.395(11) . ?
C2B C3B 1.390(12) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.353(11) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.360(11) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.386(11) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.437(10) . ?
C7B C12B 1.399(11) . ?
C7B C8B 1.407(11) . ?
C8B C9B 1.370(11) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.370(11) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.373(12) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.373(11) . ?
C11B H11B 0.9300 . ?
C13 C18 1.3707(19) . ?
C13 C14 1.3776(19) . ?
C14 C15 1.3703(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.3886(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.3896(18) . ?
C16 C19 1.4643(17) . ?
C17 C18 1.3829(17) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.3312(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.4450(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.4007(18) . ?
C22 C23 1.3756(17) . ?
C22 H22 0.9300 . ?
C23 C25 1.4295(17) . ?
C23 C24 1.5008(17) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.3967(14) . ?
C26 C27 1.493(2) . ?
C27 C28 1.3987(14) . ?
C27 C28 1.3987(14) 2_655 ?
C28 C30 1.3862(18) . ?
C28 C29 1.5015(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.3801(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.518(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
C21 N2 C25 108.46(9) . . ?
C21 N2 B1 126.41(10) . . ?
C25 N2 B1 125.07(10) . . ?
C1 N1 C12 108.6(6) . . ?
C1 N1 C13 123.7(6) . . ?
C12 N1 C13 125.7(7) . . ?
C2 C1 N1 129.2(6) . . ?
C2 C1 C6 121.8(6) . . ?
N1 C1 C6 108.7(6) . . ?
C3 C2 C1 117.3(6) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 122.0(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.4(6) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C1 119.4(6) . . ?
C5 C6 C7 133.9(6) . . ?
C1 C6 C7 106.7(5) . . ?
C8 C7 C12 118.2(6) . . ?
C8 C7 C6 134.7(6) . . ?
C12 C7 C6 107.0(5) . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.5(7) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 116.7(7) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
C11 C12 N1 127.9(7) . . ?
C11 C12 C7 123.1(7) . . ?
N1 C12 C7 108.9(6) . . ?
C12B N1B C1B 107.7(11) . . ?
C12B N1B C13 127.5(12) . . ?
C1B N1B C13 124.1(11) . . ?
C2B C1B C6B 123.6(11) . . ?
C2B C1B N1B 127.5(12) . . ?
C6B C1B N1B 108.9(10) . . ?
C1B C2B C3B 116.5(12) . . ?
C1B C2B H2B 121.7 . . ?
C3B C2B H2B 121.7 . . ?
C4B C3B C2B 120.8(11) . . ?
C4B C3B H3B 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C3B C4B C5B 122.3(11) . . ?
C3B C4B H4B 118.9 . . ?
C5B C4B H4B 118.9 . . ?
C4B C5B C6B 119.5(11) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B C1B 117.2(11) . . ?
C5B C6B C7B 135.5(11) . . ?
C1B C6B C7B 106.8(9) . . ?
C12B C7B C8B 119.4(10) . . ?
C12B C7B C6B 107.3(9) . . ?
C8B C7B C6B 133.0(11) . . ?
C9B C8B C7B 117.6(11) . . ?
C9B C8B H8B 121.2 . . ?
C7B C8B H8B 121.2 . . ?
C8B C9B C10B 121.3(13) . . ?
C8B C9B H9B 119.3 . . ?
C10B C9B H9B 119.3 . . ?
C9B C10B C11B 122.5(13) . . ?
C9B C10B H10B 118.8 . . ?
C11B C10B H10B 118.8 . . ?
C10B C11B C12B 116.9(12) . . ?
C10B C11B H11B 121.6 . . ?
C12B C11B H11B 121.6 . . ?
C11B C12B N1B 128.9(12) . . ?
C11B C12B C7B 122.0(11) . . ?
N1B C12B C7B 108.9(11) . . ?
C18 C13 C14 119.64(12) . . ?
C18 C13 N1B 121.8(11) . . ?
C14 C13 N1B 118.5(11) . . ?
C18 C13 N1 121.8(7) . . ?
C14 C13 N1 118.4(7) . . ?
C15 C14 C13 120.10(14) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.79(13) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 116.99(12) . . ?
C15 C16 C19 121.76(12) . . ?
C17 C16 C19 121.18(12) . . ?
C18 C17 C16 121.49(12) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C13 C18 C17 119.93(12) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C16 124.37(13) . . ?
C20 C19 H19 117.8 . . ?
C16 C19 H19 117.8 . . ?
C19 C20 C21 126.32(13) . . ?
C19 C20 H20 116.8 . . ?
C21 C20 H20 116.8 . . ?
N2 C21 C22 108.53(10) . . ?
N2 C21 C20 121.06(11) . . ?
C22 C21 C20 130.41(12) . . ?
C23 C22 C21 109.07(11) . . ?
C23 C22 H22 125.5 . . ?
C21 C22 H22 125.5 . . ?
C22 C23 C25 106.27(10) . . ?
C22 C23 C24 124.89(11) . . ?
C25 C23 C24 128.84(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 120.24(10) . . ?
N2 C25 C23 107.67(9) . . ?
C26 C25 C23 132.09(11) . . ?
C25 C26 C25 121.32(14) 2_655 . ?
C25 C26 C27 119.34(7) 2_655 . ?
C25 C26 C27 119.34(7) . . ?
C28 C27 C28 120.87(15) . 2_655 ?
C28 C27 C26 119.57(7) . . ?
C28 C27 C26 119.56(7) 2_655 . ?
C30 C28 C27 118.14(12) . . ?
C30 C28 C29 120.68(12) . . ?
C27 C28 C29 121.18(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 122.51(13) . . ?
C31 C30 H30 118.7 . . ?
C28 C30 H30 118.7 . . ?
C30 C31 C30 117.83(17) . 2_655 ?
C30 C31 C32 121.08(9) . . ?
C30 C31 C32 121.08(9) 2_655 . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 F1 109.22(17) 2_655 . ?
F1 B1 N2 110.24(6) 2_655 . ?
F1 B1 N2 109.57(6) . . ?
F1 B1 N2 109.57(6) 2_655 2_655 ?
F1 B1 N2 110.24(6) . 2_655 ?
N2 B1 N2 107.99(14) . 2_655 ?

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
C12 N1 C1 C2 -176.4(16) . . . . ?
C13 N1 C1 C2 19(3) . . . . ?
C12 N1 C1 C6 -3(2) . . . . ?
C13 N1 C1 C6 -167.6(15) . . . . ?
N1 C1 C2 C3 173.5(15) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C1 C2 C3 C4 2.5(16) . . . . ?
C2 C3 C4 C5 -1.9(14) . . . . ?
C3 C4 C5 C6 -2.2(14) . . . . ?
C4 C5 C6 C1 5(2) . . . . ?
C4 C5 C6 C7 -177.5(16) . . . . ?
C2 C1 C6 C5 -5(2) . . . . ?
N1 C1 C6 C5 -178.8(15) . . . . ?
C2 C1 C6 C7 177.4(13) . . . . ?
N1 C1 C6 C7 3.4(18) . . . . ?
C5 C6 C7 C8 3(3) . . . . ?
C1 C6 C7 C8 -179(2) . . . . ?
C5 C6 C7 C12 -180(2) . . . . ?
C1 C6 C7 C12 -2.5(19) . . . . ?
C12 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 C9 177.2(17) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
C8 C9 C10 C11 -4(3) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C10 C11 C12 N1 -179(2) . . . . ?
C10 C11 C12 C7 5(3) . . . . ?
C1 N1 C12 C11 -175(2) . . . . ?
C13 N1 C12 C11 -11(3) . . . . ?
C1 N1 C12 C7 1(2) . . . . ?
C13 N1 C12 C7 165.6(16) . . . . ?
C8 C7 C12 C11 -5(3) . . . . ?
C6 C7 C12 C11 177.5(19) . . . . ?
C8 C7 C12 N1 178.1(16) . . . . ?
C6 C7 C12 N1 1(2) . . . . ?
C12B N1B C1B C2B 180(3) . . . . ?
C13 N1B C1B C2B 8(5) . . . . ?
C12B N1B C1B C6B 4(3) . . . . ?
C13 N1B C1B C6B -168(2) . . . . ?
C6B C1B C2B C3B -1(4) . . . . ?
N1B C1B C2B C3B -177(3) . . . . ?
C1B C2B C3B C4B -1(3) . . . . ?
C2B C3B C4B C5B 1(3) . . . . ?
C3B C4B C5B C6B 1(3) . . . . ?
C4B C5B C6B C1B -4(3) . . . . ?
C4B C5B C6B C7B -175(3) . . . . ?
C2B C1B C6B C5B 4(4) . . . . ?
N1B C1B C6B C5B -180(2) . . . . ?
C2B C1B C6B C7B 178(3) . . . . ?
N1B C1B C6B C7B -6(3) . . . . ?
C5B C6B C7B C12B 178(3) . . . . ?
C1B C6B C7B C12B 6(3) . . . . ?
C5B C6B C7B C8B -8(5) . . . . ?
C1B C6B C7B C8B -180(3) . . . . ?
C12B C7B C8B C9B -2(4) . . . . ?
C6B C7B C8B C9B -175(3) . . . . ?
C7B C8B C9B C10B -2(4) . . . . ?
C8B C9B C10B C11B 3(5) . . . . ?
C9B C10B C11B C12B 0(6) . . . . ?
C10B C11B C12B N1B -179(3) . . . . ?
C10B C11B C12B C7B -4(5) . . . . ?
C1B N1B C12B C11B 176(3) . . . . ?
C13 N1B C12B C11B -12(5) . . . . ?
C1B N1B C12B C7B 0(4) . . . . ?
C13 N1B C12B C7B 172(3) . . . . ?
C8B C7B C12B C11B 5(5) . . . . ?
C6B C7B C12B C11B 180(3) . . . . ?
C8B C7B C12B N1B -179(3) . . . . ?
C6B C7B C12B N1B -4(4) . . . . ?
C12B N1B C13 C18 75(3) . . . . ?
C1B N1B C13 C18 -115(2) . . . . ?
C12B N1B C13 C14 -103(3) . . . . ?
C1B N1B C13 C14 67(3) . . . . ?
C1 N1 C13 C18 -115.8(14) . . . . ?
C12 N1 C13 C18 82.3(19) . . . . ?
C1 N1 C13 C14 59.3(17) . . . . ?
C12 N1 C13 C14 -102.5(16) . . . . ?
C18 C13 C14 C15 2.4(2) . . . . ?
N1B C13 C14 C15 179.8(9) . . . . ?
N1 C13 C14 C15 -172.9(5) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C14 C15 C16 C19 174.94(16) . . . . ?
C15 C16 C17 C18 2.4(2) . . . . ?
C19 C16 C17 C18 -174.46(13) . . . . ?
C14 C13 C18 C17 -1.9(2) . . . . ?
N1B C13 C18 C17 -179.2(9) . . . . ?
N1 C13 C18 C17 173.2(5) . . . . ?
C16 C17 C18 C13 -0.5(2) . . . . ?
C15 C16 C19 C20 -15.2(2) . . . . ?
C17 C16 C19 C20 161.52(15) . . . . ?
C16 C19 C20 C21 -176.24(14) . . . . ?
C25 N2 C21 C22 -0.09(15) . . . . ?
B1 N2 C21 C22 176.97(10) . . . . ?
C25 N2 C21 C20 179.94(12) . . . . ?
B1 N2 C21 C20 -3.0(2) . . . . ?
C19 C20 C21 N2 168.26(14) . . . . ?
C19 C20 C21 C22 -11.7(3) . . . . ?
N2 C21 C22 C23 0.20(17) . . . . ?
C20 C21 C22 C23 -179.83(14) . . . . ?
C21 C22 C23 C25 -0.23(16) . . . . ?
C21 C22 C23 C24 179.54(13) . . . . ?
C21 N2 C25 C26 179.94(10) . . . . ?
B1 N2 C25 C26 2.83(16) . . . . ?
C21 N2 C25 C23 -0.06(14) . . . . ?
B1 N2 C25 C23 -177.16(9) . . . . ?
C22 C23 C25 N2 0.18(15) . . . . ?
C24 C23 C25 N2 -179.58(13) . . . . ?
C22 C23 C25 C26 -179.81(12) . . . . ?
C24 C23 C25 C26 0.4(2) . . . . ?
N2 C25 C26 C25 -1.37(8) . . . 2_655 ?
C23 C25 C26 C25 178.62(16) . . . 2_655 ?
N2 C25 C26 C27 178.63(8) . . . . ?
C23 C25 C26 C27 -1.38(16) . . . . ?
C25 C26 C27 C28 -95.18(8) 2_655 . . . ?
C25 C26 C27 C28 84.82(8) . . . . ?
C25 C26 C27 C28 84.82(8) 2_655 . . 2_655 ?
C25 C26 C27 C28 -95.18(8) . . . 2_655 ?
C28 C27 C28 C30 -0.18(9) 2_655 . . . ?
C26 C27 C28 C30 179.82(9) . . . . ?
C28 C27 C28 C29 179.19(13) 2_655 . . . ?
C26 C27 C28 C29 -0.80(13) . . . . ?
C27 C28 C30 C31 0.37(19) . . . . ?
C29 C28 C30 C31 -179.01(11) . . . . ?
C28 C30 C31 C30 -0.19(10) . . . 2_655 ?
C28 C30 C31 C32 179.81(10) . . . . ?
C21 N2 B1 F1 62.32(15) . . . 2_655 ?
C25 N2 B1 F1 -121.09(14) . . . 2_655 ?
C21 N2 B1 F1 -57.91(15) . . . . ?
C25 N2 B1 F1 118.68(14) . . . . ?
C21 N2 B1 N2 -178.00(14) . . . 2_655 ?
C25 N2 B1 N2 -1.42(8) . . . 2_655 ?

_refine_diff_density_max         0.110
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.026



# start Validation Reply Form
_vrf_PLAT088_nt0930_UHasselt_sample5 
;
PROBLEM: Poor Data / Parameter Ratio ....................       9.63 Note  
RESPONSE: Part of the struture is disordered, limited resolution due 
to Cu radiation.
;
_vrf_PLAT242_nt0930_UHasselt_sample5 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C31 Check 
RESPONSE: Wobbling part of the structure.
;
_vrf_PLAT911_nt0930_UHasselt_sample5 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.597         38 Report
RESPONSE: These reflections are missing in the highest resolution shell 
because of the instrument geometry limitations.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
