# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_20180124
_database_code_depnum_ccdc_archive 'CCDC 1819205'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C106.64 H105.32 B2 Cl2.66 F4 N9.34'
_chemical_formula_moiety         
'C88 H88 B2 F4 N8, 2.66(C6 H5 Cl), 1.34(C2 H3 N)'
_chemical_formula_weight         1709.68
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.7204(3)
_cell_length_b                   12.3536(4)
_cell_length_c                   20.3225(6)
_cell_angle_alpha                79.870(6)
_cell_angle_beta                 85.941(6)
_cell_angle_gamma                74.901(5)
_cell_volume                     2318.59(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28466
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      68.16
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             901.8
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  0.824

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            42675
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_theta_max         68.213
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_number_total             8331
_reflns_number_gt                5487
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.2087
_refine_ls_number_restraints     707
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8331
_refine_ls_number_parameters     730
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0980P)²+1.8400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0090 0.0039
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1 Cl 0.0984(5) 0.9023(4) 0.2097(2) 0.1120(17) Uani 0.330(3) 1 d D U P A 1
C45 C 0.1780(17) 0.7686(12) 0.2523(9) 0.088(6) Uani 0.330(3) 1 d D U P A 1
C46 C 0.2903(15) 0.7043(12) 0.2196(8) 0.104(5) Uani 0.330(3) 1 d D U P A 1
H46 H 0.326605 0.732360 0.177186 0.125 Uiso 0.330(3) 1 calc R U P A 1
C47 C 0.3464(15) 0.5955(13) 0.2534(9) 0.111(5) Uani 0.330(3) 1 d D U P A 1
H47 H 0.415521 0.545610 0.229806 0.133 Uiso 0.330(3) 1 calc R U P A 1
C48 C 0.3137(18) 0.5554(14) 0.3138(8) 0.099(5) Uani 0.330(3) 1 d D U P A 1
H48 H 0.363590 0.482229 0.334974 0.119 Uiso 0.330(3) 1 calc R U P A 1
C49 C 0.202(3) 0.624(2) 0.3471(14) 0.115(8) Uani 0.330(3) 1 d D U P A 1
H49 H 0.177064 0.597466 0.391984 0.138 Uiso 0.330(3) 1 calc R U P A 1
C50 C 0.128(4) 0.729(3) 0.3147(14) 0.095(9) Uani 0.330(3) 1 d D U P A 1
H50 H 0.045117 0.772740 0.334765 0.114 Uiso 0.330(3) 1 calc R U P A 1
Cl2 Cl 0.7145(8) 0.4493(7) 0.1677(3) 0.116(2) Uani 0.330(3) 1 d D U P A 1
C51 C 0.7192(16) 0.5699(14) 0.1113(8) 0.106(4) Uani 0.330(3) 1 d D U P A 1
C52 C 0.631(2) 0.6764(17) 0.1201(11) 0.119(6) Uani 0.330(3) 1 d D U P A 1
H52 H 0.567643 0.680778 0.157877 0.143 Uiso 0.330(3) 1 calc R U P A 1
C53 C 0.632(2) 0.7776(17) 0.0751(10) 0.124(6) Uani 0.330(3) 1 d D U P A 1
H53 H 0.570090 0.846963 0.084219 0.149 Uiso 0.330(3) 1 calc R U P A 1
C54 C 0.7155(18) 0.7799(16) 0.0210(9) 0.112(5) Uani 0.330(3) 1 d D U P A 1
H54 H 0.716507 0.848311 -0.008651 0.134 Uiso 0.330(3) 1 calc R U P A 1
C55 C 0.8057(19) 0.6701(17) 0.0102(9) 0.120(5) Uani 0.330(3) 1 d D U P A 1
H55 H 0.862904 0.666700 -0.029663 0.144 Uiso 0.330(3) 1 calc R U P A 1
C56 C 0.813(2) 0.5692(18) 0.0551(11) 0.116(6) Uani 0.330(3) 1 d D U P A 1
H56 H 0.880480 0.501033 0.047916 0.139 Uiso 0.330(3) 1 calc R U P A 1
Cl1A Cl 0.4714(2) 0.53780(19) 0.23466(10) 0.1076(8) Uani 0.670(3) 1 d D U P A 2
C45A C 0.5808(8) 0.5686(8) 0.1671(3) 0.099(2) Uani 0.670(3) 1 d D U P A 2
C46A C 0.6929(15) 0.4914(13) 0.1442(6) 0.122(5) Uani 0.670(3) 1 d D U P A 2
H46A H 0.710502 0.415129 0.166774 0.146 Uiso 0.670(3) 1 calc R U P A 2
C47A C 0.7824(13) 0.5145(9) 0.0915(5) 0.119(3) Uani 0.670(3) 1 d D U P A 2
H47A H 0.861116 0.457244 0.079117 0.143 Uiso 0.670(3) 1 calc R U P A 2
C48A C 0.7532(12) 0.6256(10) 0.0567(5) 0.115(3) Uani 0.670(3) 1 d D U P A 2
H48A H 0.812149 0.644189 0.019379 0.138 Uiso 0.670(3) 1 calc R U P A 2
C49A C 0.6403(12) 0.7089(10) 0.0757(5) 0.111(3) Uani 0.670(3) 1 d D U P A 2
H49A H 0.621219 0.784177 0.051533 0.133 Uiso 0.670(3) 1 calc R U P A 2
C50A C 0.5526(10) 0.6807(8) 0.1318(4) 0.099(3) Uani 0.670(3) 1 d D U P A 2
H50A H 0.474939 0.737495 0.145521 0.119 Uiso 0.670(3) 1 calc R U P A 2
N5 N 0.1541(16) 0.6490(10) 0.3499(7) 0.137(4) Uani 0.670(3) 1 d D U P A 2
C57 C 0.1513(19) 0.7253(13) 0.3101(8) 0.093(4) Uani 0.670(3) 1 d D U P A 2
C58 C 0.1554(10) 0.8149(8) 0.2569(5) 0.091(3) Uani 0.670(3) 1 d D U P A 2
H58A H 0.060365 0.867211 0.251658 0.136 Uiso 0.670(3) 1 calc R U P A 2
H58B H 0.185174 0.783880 0.215491 0.136 Uiso 0.670(3) 1 calc R U P A 2
H58C H 0.223391 0.855864 0.266637 0.136 Uiso 0.670(3) 1 calc R U P A 2
F1 F 0.4768(2) 0.82797(17) 0.27026(9) 0.0651(6) Uani 1 1 d . U . . .
F2 F 0.6193(2) 0.86889(17) 0.34061(10) 0.0645(6) Uani 1 1 d . U . . .
N1 N 0.5574(2) 0.69023(19) 0.36850(11) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.7243(3) 0.7261(2) 0.27204(11) 0.0412(6) Uani 1 1 d . . . . .
N3 N 0.2589(3) 0.8924(2) 0.41652(14) 0.0537(7) Uani 1 1 d . . . . .
N4 N 0.6903(3) 0.9828(3) 0.15897(14) 0.0681(9) Uani 1 1 d . . . . .
C1 C 0.4511(3) 0.7053(2) 0.41427(14) 0.0368(7) Uani 1 1 d . . . . .
C2 C 0.4602(3) 0.6046(2) 0.46223(13) 0.0365(7) Uani 1 1 d . . . . .
C3 C 0.5845(3) 0.5238(2) 0.44256(13) 0.0363(6) Uani 1 1 d . . . . .
C4 C 0.6424(3) 0.5794(2) 0.38286(13) 0.0370(7) Uani 1 1 d . . . . .
C5 C 0.7610(3) 0.5415(2) 0.34251(13) 0.0366(7) Uani 1 1 d . . . . .
C6 C 0.8011(3) 0.6131(2) 0.28694(14) 0.0394(7) Uani 1 1 d . . . . .
C7 C 0.9124(3) 0.5937(3) 0.23808(14) 0.0412(7) Uani 1 1 d . . . . .
C8 C 0.9014(3) 0.6977(3) 0.19491(14) 0.0444(8) Uani 1 1 d . . . . .
C9 C 0.7853(3) 0.7764(3) 0.21673(15) 0.0457(8) Uani 1 1 d . . . . .
C10 C 0.3745(3) 0.5837(2) 0.51801(13) 0.0374(7) Uani 1 1 d . . . . .
H10 H 0.292211 0.639354 0.528882 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3459(3) 0.8115(3) 0.41357(14) 0.0415(7) Uani 1 1 d . . . . .
C12 C 0.8468(3) 0.4226(2) 0.36061(13) 0.0373(7) Uani 1 1 d . . . . .
C13 C 0.7967(3) 0.3344(3) 0.34609(14) 0.0408(7) Uani 1 1 d . . . . .
H13 H 0.711831 0.350960 0.321672 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8697(3) 0.2212(3) 0.36703(15) 0.0439(7) Uani 1 1 d . . . . .
C15 C 0.9948(3) 0.2017(3) 0.40235(15) 0.0468(8) Uani 1 1 d . . . . .
H15 H 1.045971 0.125410 0.417028 0.056 Uiso 1 1 calc R U . . .
C16 C 1.0473(4) 0.2887(3) 0.41685(16) 0.0515(8) Uani 1 1 d . . . . .
C17 C 0.9709(3) 0.4003(3) 0.39487(15) 0.0458(8) Uani 1 1 d . . . . .
H17 H 1.005046 0.461634 0.403646 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8089(4) 0.1264(3) 0.3524(2) 0.0581(9) Uani 1 1 d . . . . .
C19 C 0.9106(4) 0.0077(3) 0.3729(3) 0.0890(15) Uani 1 1 d . . . . .
H19A H 0.999964 0.002452 0.346644 0.134 Uiso 1 1 calc R U . . .
H19B H 0.865830 -0.050840 0.364465 0.134 Uiso 1 1 calc R U . . .
H19C H 0.930590 -0.003737 0.420576 0.134 Uiso 1 1 calc R U . . .
C20 C 0.7814(5) 0.1414(4) 0.2780(2) 0.0831(13) Uani 1 1 d . . . . .
H20A H 0.710312 0.213189 0.264611 0.125 Uiso 1 1 calc R U . . .
H20B H 0.745724 0.078149 0.269169 0.125 Uiso 1 1 calc R U . . .
H20C H 0.870350 0.142379 0.252271 0.125 Uiso 1 1 calc R U . . .
C21 C 0.6688(4) 0.1296(3) 0.3922(2) 0.0614(10) Uani 1 1 d . . . . .
H21A H 0.686156 0.120574 0.440006 0.092 Uiso 1 1 calc R U . . .
H21B H 0.629990 0.067704 0.383891 0.092 Uiso 1 1 calc R U . . .
H21C H 0.600471 0.202620 0.378159 0.092 Uiso 1 1 calc R U . . .
C22 C 1.1827(5) 0.2672(4) 0.4576(3) 0.0934(17) Uani 1 1 d . . . . .
C23 C 1.1348(7) 0.2988(5) 0.5252(3) 0.163(4) Uani 1 1 d . . . . .
H23A H 1.057099 0.264044 0.542953 0.245 Uiso 1 1 calc R U . . .
H23B H 1.101265 0.381590 0.521108 0.245 Uiso 1 1 calc R U . . .
H23C H 1.214860 0.271192 0.555680 0.245 Uiso 1 1 calc R U . . .
C24 C 1.2705(5) 0.1441(3) 0.4651(3) 0.1004(18) Uani 1 1 d . . . . .
H24A H 1.358376 0.136176 0.488327 0.151 Uiso 1 1 calc R U . . .
H24B H 1.294367 0.122568 0.420700 0.151 Uiso 1 1 calc R U . . .
H24C H 1.215065 0.094545 0.490939 0.151 Uiso 1 1 calc R U . . .
C25 C 1.2819(5) 0.3442(4) 0.4199(4) 0.132(3) Uani 1 1 d . . . . .
H25A H 1.235379 0.424439 0.421086 0.198 Uiso 1 1 calc R U . . .
H25B H 1.297684 0.332049 0.373257 0.198 Uiso 1 1 calc R U . . .
H25C H 1.373650 0.323597 0.441977 0.198 Uiso 1 1 calc R U . . .
C26 C 1.0321(3) 0.5080(3) 0.21338(14) 0.0438(7) Uani 1 1 d . . . . .
C27 C 1.0926(3) 0.3936(3) 0.22932(16) 0.0468(8) Uani 1 1 d . . . . .
H27 H 1.056502 0.349883 0.266464 0.056 Uiso 1 1 calc R U . . .
C28 C 1.2107(3) 0.3401(3) 0.18966(17) 0.0521(9) Uani 1 1 d D . . . .
C29 C 1.2629(3) 0.4050(3) 0.13594(17) 0.0548(9) Uani 1 1 d . . . . .
H29 H 1.342230 0.369019 0.110605 0.066 Uiso 1 1 calc R U . . .
C30 C 1.2031(3) 0.5220(3) 0.11757(16) 0.0508(8) Uani 1 1 d . . . . .
C31 C 1.0867(3) 0.5705(3) 0.15673(15) 0.0465(8) Uani 1 1 d . . . . .
C32 C 1.0126(3) 0.6857(3) 0.14239(15) 0.0476(8) Uani 1 1 d . . . . .
C33 C 1.0538(3) 0.7552(3) 0.08894(15) 0.0525(9) Uani 1 1 d . . . . .
H33 H 1.003202 0.832808 0.078924 0.063 Uiso 1 1 calc R U . . .
C34 C 1.1744(3) 0.7098(3) 0.04801(16) 0.0532(9) Uani 1 1 d . . . . .
C35 C 1.2453(3) 0.5971(3) 0.06279(16) 0.0544(9) Uani 1 1 d . . . . .
H35 H 1.325307 0.568035 0.035589 0.065 Uiso 1 1 calc R U . . .
C36 C 1.2841(9) 0.2121(7) 0.2034(4) 0.057(2) Uani 0.731(7) 1 d D . P B 1
C37 C 1.2033(8) 0.1485(5) 0.2575(4) 0.085(3) Uani 0.731(7) 1 d D U P B 1
H37A H 1.105974 0.158629 0.243184 0.128 Uiso 0.731(7) 1 calc R U P B 1
H37B H 1.200044 0.178796 0.299222 0.128 Uiso 0.731(7) 1 calc R U P B 1
H37C H 1.252123 0.067460 0.264851 0.128 Uiso 0.731(7) 1 calc R U P B 1
C38 C 1.4329(5) 0.2001(4) 0.2282(3) 0.0653(17) Uani 0.731(7) 1 d D U P B 1
H38A H 1.479831 0.119378 0.241455 0.098 Uiso 0.731(7) 1 calc R U P B 1
H38B H 1.425146 0.239373 0.266683 0.098 Uiso 0.731(7) 1 calc R U P B 1
H38C H 1.489201 0.233741 0.192262 0.098 Uiso 0.731(7) 1 calc R U P B 1
C39 C 1.2983(6) 0.1570(5) 0.1404(3) 0.0671(17) Uani 0.731(7) 1 d D U P B 1
H39A H 1.203244 0.164967 0.123902 0.101 Uiso 0.731(7) 1 calc R U P B 1
H39B H 1.347048 0.076225 0.151202 0.101 Uiso 0.731(7) 1 calc R U P B 1
H39C H 1.353568 0.194716 0.105872 0.101 Uiso 0.731(7) 1 calc R U P B 1
C36A C 1.269(2) 0.2146(15) 0.2187(10) 0.063(7) Uani 0.269(7) 1 d D U P B 2
C37A C 1.3250(17) 0.1915(13) 0.2909(7) 0.077(5) Uani 0.269(7) 1 d D U P B 2
H37D H 1.372916 0.110759 0.302924 0.115 Uiso 0.269(7) 1 calc R U P B 2
H37E H 1.244636 0.211924 0.322185 0.115 Uiso 0.269(7) 1 calc R U P B 2
H37F H 1.392501 0.237324 0.293218 0.115 Uiso 0.269(7) 1 calc R U P B 2
C38A C 1.4024(17) 0.1632(14) 0.1772(8) 0.083(6) Uani 0.269(7) 1 d D U P B 2
H38D H 1.377726 0.174782 0.130143 0.124 Uiso 0.269(7) 1 calc R U P B 2
H38E H 1.435848 0.081633 0.193866 0.124 Uiso 0.269(7) 1 calc R U P B 2
H38F H 1.477964 0.200639 0.181436 0.124 Uiso 0.269(7) 1 calc R U P B 2
C39A C 1.1524(18) 0.1511(15) 0.2154(11) 0.075(5) Uani 0.269(7) 1 d D U P B 2
H39D H 1.124060 0.160956 0.168977 0.112 Uiso 0.269(7) 1 calc R U P B 2
H39E H 1.069438 0.182089 0.242921 0.112 Uiso 0.269(7) 1 calc R U P B 2
H39F H 1.189922 0.069977 0.232278 0.112 Uiso 0.269(7) 1 calc R U P B 2
C40 C 1.2174(4) 0.7918(3) -0.01131(16) 0.0572(9) Uani 1 1 d . . . . .
C41 C 1.3557(4) 0.7368(3) -0.04679(18) 0.0647(10) Uani 1 1 d . . . . .
H41A H 1.433033 0.711025 -0.014821 0.097 Uiso 1 1 calc R U . . .
H41B H 1.379654 0.792595 -0.083362 0.097 Uiso 1 1 calc R U . . .
H41C H 1.342817 0.671726 -0.064872 0.097 Uiso 1 1 calc R U . . .
C42 C 1.2413(4) 0.8959(3) 0.01393(19) 0.0688(11) Uani 1 1 d . . . . .
H42A H 1.153283 0.934707 0.035493 0.103 Uiso 1 1 calc R U . . .
H42B H 1.267789 0.948271 -0.023931 0.103 Uiso 1 1 calc R U . . .
H42C H 1.317913 0.870999 0.046271 0.103 Uiso 1 1 calc R U . . .
C43 C 1.0974(4) 0.8295(4) -0.06244(18) 0.0730(12) Uani 1 1 d . . . . .
H43A H 1.085216 0.762949 -0.079214 0.110 Uiso 1 1 calc R U . . .
H43B H 1.122364 0.883452 -0.099799 0.110 Uiso 1 1 calc R U . . .
H43C H 1.008182 0.866007 -0.040804 0.110 Uiso 1 1 calc R U . . .
C44 C 0.7296(4) 0.8915(3) 0.18631(16) 0.0515(9) Uani 1 1 d . . . . .
B1 B 0.5914(4) 0.7854(3) 0.31116(18) 0.0465(9) Uani 1 1 d . U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cl1 C45 1.733(14) . ?
C45 C46 1.377(16) . ?
C45 C50 1.380(17) . ?
C46 C47 1.387(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.291(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(18) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
Cl2 C51 1.721(15) . ?
C51 C52 1.405(16) . ?
C51 C56 1.410(17) . ?
C52 C53 1.415(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.318(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.455(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(16) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
Cl1A C45A 1.727(8) . ?
C45A C46A 1.362(13) . ?
C45A C50A 1.409(10) . ?
C46A C47A 1.370(14) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.396(12) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.380(12) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.424(12) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
N5 C57 1.124(12) . ?
C57 C58 1.411(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
F1 B1 1.371(4) . ?
F2 B1 1.372(4) . ?
N1 C1 1.339(3) . ?
N1 C4 1.395(3) . ?
N1 B1 1.586(4) . ?
N2 C9 1.361(4) . ?
N2 C6 1.392(4) . ?
N2 B1 1.551(4) . ?
N3 C11 1.136(4) . ?
N4 C44 1.146(4) . ?
C1 C2 1.426(4) . ?
C1 C11 1.436(4) . ?
C2 C10 1.386(4) . ?
C2 C3 1.435(4) . ?
C3 C10 1.400(4) 2_666 ?
C3 C4 1.440(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.406(4) . ?
C5 C12 1.485(4) . ?
C6 C7 1.418(4) . ?
C7 C8 1.406(4) . ?
C7 C26 1.479(4) . ?
C8 C9 1.388(4) . ?
C8 C32 1.463(4) . ?
C9 C44 1.427(4) . ?
C10 H10 0.9500 . ?
C12 C17 1.377(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(4) . ?
C14 C18 1.523(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 C22 1.545(5) . ?
C17 H17 0.9500 . ?
C18 C20 1.527(6) . ?
C18 C21 1.528(5) . ?
C18 C19 1.545(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.503(8) . ?
C22 C24 1.525(5) . ?
C22 C25 1.594(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.371(4) . ?
C26 C31 1.420(4) . ?
C27 C28 1.437(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 C36A 1.530(17) . ?
C28 C36 1.541(8) . ?
C29 C30 1.404(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(4) . ?
C30 C35 1.428(4) . ?
C31 C32 1.407(4) . ?
C32 C33 1.366(4) . ?
C33 C34 1.436(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 C40 1.540(4) . ?
C35 H35 0.9500 . ?
C36 C38 1.527(9) . ?
C36 C37 1.529(9) . ?
C36 C39 1.534(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36A C38A 1.548(17) . ?
C36A C39A 1.550(18) . ?
C36A C37A 1.554(17) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 C41 1.532(5) . ?
C40 C43 1.542(5) . ?
C40 C42 1.542(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
C46 C45 C50 122.8(16) . . ?
C46 C45 Cl1 116.2(13) . . ?
C50 C45 Cl1 121.0(15) . . ?
C45 C46 C47 114.8(13) . . ?
C45 C46 H46 122.6 . . ?
C47 C46 H46 122.6 . . ?
C48 C47 C46 126.2(15) . . ?
C48 C47 H47 116.9 . . ?
C46 C47 H47 116.9 . . ?
C47 C48 C49 117.7(16) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C50 C49 C48 120(2) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C45 C50 C49 117(2) . . ?
C45 C50 H50 121.3 . . ?
C49 C50 H50 121.3 . . ?
C52 C51 C56 115.9(15) . . ?
C52 C51 Cl2 121.2(15) . . ?
C56 C51 Cl2 122.9(15) . . ?
C51 C52 C53 123.0(18) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 122.9(18) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C53 C54 C55 115.1(16) . . ?
C53 C54 H54 122.4 . . ?
C55 C54 H54 122.4 . . ?
C56 C55 C54 123.7(17) . . ?
C56 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C55 C56 C51 119.2(17) . . ?
C55 C56 H56 120.4 . . ?
C51 C56 H56 120.4 . . ?
C46A C45A C50A 116.8(9) . . ?
C46A C45A Cl1A 124.6(9) . . ?
C50A C45A Cl1A 118.6(7) . . ?
C45A C46A C47A 125.5(13) . . ?
C45A C46A H46A 117.3 . . ?
C47A C46A H46A 117.3 . . ?
C46A C47A C48A 117.3(12) . . ?
C46A C47A H47A 121.4 . . ?
C48A C47A H47A 121.4 . . ?
C49A C48A C47A 121.1(11) . . ?
C49A C48A H48A 119.4 . . ?
C47A C48A H48A 119.4 . . ?
C48A C49A C50A 119.2(10) . . ?
C48A C49A H49A 120.4 . . ?
C50A C49A H49A 120.4 . . ?
C45A C50A C49A 120.1(9) . . ?
C45A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
N5 C57 C58 175.2(18) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 N1 C4 109.1(2) . . ?
C1 N1 B1 125.9(2) . . ?
C4 N1 B1 124.8(2) . . ?
C9 N2 C6 108.4(2) . . ?
C9 N2 B1 125.4(2) . . ?
C6 N2 B1 126.2(2) . . ?
N1 C1 C2 111.0(2) . . ?
N1 C1 C11 122.5(2) . . ?
C2 C1 C11 126.4(2) . . ?
C10 C2 C1 130.1(2) . . ?
C10 C2 C3 124.5(2) . . ?
C1 C2 C3 105.4(2) . . ?
C10 C3 C2 119.1(2) 2_666 . ?
C10 C3 C4 134.2(2) 2_666 . ?
C2 C3 C4 106.7(2) . . ?
C5 C4 N1 120.7(2) . . ?
C5 C4 C3 131.5(3) . . ?
N1 C4 C3 107.8(2) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 C12 117.9(2) . . ?
C6 C5 C12 120.4(2) . . ?
N2 C6 C5 120.2(2) . . ?
N2 C6 C7 107.8(2) . . ?
C5 C6 C7 132.0(3) . . ?
C8 C7 C6 106.5(2) . . ?
C8 C7 C26 108.0(2) . . ?
C6 C7 C26 145.4(3) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 C32 141.8(3) . . ?
C7 C8 C32 110.5(3) . . ?
N2 C9 C8 109.5(2) . . ?
N2 C9 C44 123.0(3) . . ?
C8 C9 C44 127.4(3) . . ?
C2 C10 C3 116.4(2) . 2_666 ?
C2 C10 H10 121.8 . . ?
C3 C10 H10 121.8 2_666 . ?
N3 C11 C1 175.7(3) . . ?
C17 C12 C13 120.5(3) . . ?
C17 C12 C5 119.9(3) . . ?
C13 C12 C5 119.5(3) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C18 119.3(3) . . ?
C15 C14 C18 123.4(3) . . ?
C16 C15 C14 122.9(3) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 117.8(3) . . ?
C15 C16 C22 123.0(3) . . ?
C17 C16 C22 119.2(3) . . ?
C12 C17 C16 120.8(3) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C14 C18 C20 110.5(3) . . ?
C14 C18 C21 108.9(3) . . ?
C20 C18 C21 109.4(3) . . ?
C14 C18 C19 112.1(3) . . ?
C20 C18 C19 107.9(3) . . ?
C21 C18 C19 108.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.2(4) . . ?
C23 C22 C16 107.1(4) . . ?
C24 C22 C16 112.6(3) . . ?
C23 C22 C25 110.9(5) . . ?
C24 C22 C25 107.1(4) . . ?
C16 C22 C25 109.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.7(3) . . ?
C27 C26 C7 137.5(3) . . ?
C31 C26 C7 103.7(3) . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 C36A 128.7(8) . . ?
C27 C28 C36A 111.5(8) . . ?
C29 C28 C36 117.1(4) . . ?
C27 C28 C36 123.4(4) . . ?
C28 C29 C30 122.4(3) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 116.3(3) . . ?
C31 C30 C35 116.1(3) . . ?
C29 C30 C35 127.6(3) . . ?
C30 C31 C32 122.4(3) . . ?
C30 C31 C26 123.2(3) . . ?
C32 C31 C26 114.4(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 C8 136.4(3) . . ?
C31 C32 C8 103.4(3) . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 C40 123.1(3) . . ?
C33 C34 C40 117.4(3) . . ?
C34 C35 C30 122.3(3) . . ?
C34 C35 H35 118.8 . . ?
C30 C35 H35 118.8 . . ?
C38 C36 C37 108.6(7) . . ?
C38 C36 C39 108.9(6) . . ?
C37 C36 C39 108.5(7) . . ?
C38 C36 C28 107.1(6) . . ?
C37 C36 C28 111.4(6) . . ?
C39 C36 C28 112.2(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C36A C38A 109.5(13) . . ?
C28 C36A C39A 108.7(14) . . ?
C38A C36A C39A 109.6(15) . . ?
C28 C36A C37A 115.1(13) . . ?
C38A C36A C37A 103.5(14) . . ?
C39A C36A C37A 110.3(15) . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C36A C39A H39D 109.5 . . ?
C36A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C36A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C41 C40 C34 112.5(3) . . ?
C41 C40 C43 108.3(3) . . ?
C34 C40 C43 108.8(3) . . ?
C41 C40 C42 107.5(3) . . ?
C34 C40 C42 109.6(3) . . ?
C43 C40 C42 110.2(3) . . ?
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 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C9 176.2(3) . . ?
F1 B1 F2 111.2(3) . . ?
F1 B1 N2 110.8(3) . . ?
F2 B1 N2 111.1(3) . . ?
F1 B1 N1 109.2(3) . . ?
F2 B1 N1 108.2(3) . . ?
N2 B1 N1 106.2(2) . . ?

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
C50 C45 C46 C47 2(2) . . . . ?
Cl1 C45 C46 C47 -176.5(11) . . . . ?
C45 C46 C47 C48 -8(2) . . . . ?
C46 C47 C48 C49 6(3) . . . . ?
C47 C48 C49 C50 2(4) . . . . ?
C46 C45 C50 C49 5(4) . . . . ?
Cl1 C45 C50 C49 -177(3) . . . . ?
C48 C49 C50 C45 -7(5) . . . . ?
C56 C51 C52 C53 1(2) . . . . ?
Cl2 C51 C52 C53 179.6(14) . . . . ?
C51 C52 C53 C54 0(3) . . . . ?
C52 C53 C54 C55 1(3) . . . . ?
C53 C54 C55 C56 -4(3) . . . . ?
C54 C55 C56 C51 6(3) . . . . ?
C52 C51 C56 C55 -4(2) . . . . ?
Cl2 C51 C56 C55 177.3(14) . . . . ?
C50A C45A C46A C47A 2.1(16) . . . . ?
Cl1A C45A C46A C47A -178.8(9) . . . . ?
C45A C46A C47A C48A -2.4(18) . . . . ?
C46A C47A C48A C49A 1.2(16) . . . . ?
C47A C48A C49A C50A 0.2(16) . . . . ?
C46A C45A C50A C49A -0.6(12) . . . . ?
Cl1A C45A C50A C49A -179.7(7) . . . . ?
C48A C49A C50A C45A -0.5(14) . . . . ?
C4 N1 C1 C2 0.3(3) . . . . ?
B1 N1 C1 C2 -174.2(3) . . . . ?
C4 N1 C1 C11 179.3(3) . . . . ?
B1 N1 C1 C11 4.8(5) . . . . ?
N1 C1 C2 C10 178.8(3) . . . . ?
C11 C1 C2 C10 -0.1(5) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
C11 C1 C2 C3 -178.5(3) . . . . ?
C10 C2 C3 C10 -1.0(5) . . . 2_666 ?
C1 C2 C3 C10 177.5(3) . . . 2_666 ?
C10 C2 C3 C4 -179.6(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 N1 C4 C5 179.9(3) . . . . ?
B1 N1 C4 C5 -5.5(5) . . . . ?
C1 N1 C4 C3 -1.0(3) . . . . ?
B1 N1 C4 C3 173.6(3) . . . . ?
C10 C3 C4 C5 1.9(6) 2_666 . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
C10 C3 C4 N1 -177.0(3) 2_666 . . . ?
C2 C3 C4 N1 1.3(3) . . . . ?
N1 C4 C5 C6 1.1(5) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
N1 C4 C5 C12 -179.9(3) . . . . ?
C3 C4 C5 C12 1.3(5) . . . . ?
C9 N2 C6 C5 179.5(3) . . . . ?
B1 N2 C6 C5 -0.8(5) . . . . ?
C9 N2 C6 C7 -0.7(4) . . . . ?
B1 N2 C6 C7 179.0(3) . . . . ?
C4 C5 C6 N2 2.0(5) . . . . ?
C12 C5 C6 N2 -176.9(3) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
C12 C5 C6 C7 3.4(5) . . . . ?
N2 C6 C7 C8 1.0(4) . . . . ?
C5 C6 C7 C8 -179.2(3) . . . . ?
N2 C6 C7 C26 -176.5(4) . . . . ?
C5 C6 C7 C26 3.2(7) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C26 C7 C8 C9 177.5(3) . . . . ?
C6 C7 C8 C32 -179.9(3) . . . . ?
C26 C7 C8 C32 -1.4(4) . . . . ?
C6 N2 C9 C8 0.1(4) . . . . ?
B1 N2 C9 C8 -179.6(3) . . . . ?
C6 N2 C9 C44 177.6(3) . . . . ?
B1 N2 C9 C44 -2.1(5) . . . . ?
C7 C8 C9 N2 0.6(4) . . . . ?
C32 C8 C9 N2 179.0(4) . . . . ?
C7 C8 C9 C44 -176.7(4) . . . . ?
C32 C8 C9 C44 1.6(7) . . . . ?
C1 C2 C10 C3 -177.1(3) . . . 2_666 ?
C3 C2 C10 C3 0.9(5) . . . 2_666 ?
C4 C5 C12 C17 -99.5(3) . . . . ?
C6 C5 C12 C17 79.5(4) . . . . ?
C4 C5 C12 C13 76.9(3) . . . . ?
C6 C5 C12 C13 -104.1(3) . . . . ?
C17 C12 C13 C14 1.2(4) . . . . ?
C5 C12 C13 C14 -175.2(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C12 C13 C14 C18 177.8(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C18 C14 C15 C16 -178.3(3) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C14 C15 C16 C22 178.1(4) . . . . ?
C13 C12 C17 C16 -1.3(4) . . . . ?
C5 C12 C17 C16 175.0(3) . . . . ?
C15 C16 C17 C12 0.7(5) . . . . ?
C22 C16 C17 C12 -177.5(4) . . . . ?
C13 C14 C18 C20 54.0(4) . . . . ?
C15 C14 C18 C20 -127.8(3) . . . . ?
C13 C14 C18 C21 -66.2(4) . . . . ?
C15 C14 C18 C21 112.0(3) . . . . ?
C13 C14 C18 C19 174.4(3) . . . . ?
C15 C14 C18 C19 -7.4(5) . . . . ?
C15 C16 C22 C23 -107.2(5) . . . . ?
C17 C16 C22 C23 70.9(5) . . . . ?
C15 C16 C22 C24 14.0(6) . . . . ?
C17 C16 C22 C24 -167.8(4) . . . . ?
C15 C16 C22 C25 132.8(4) . . . . ?
C17 C16 C22 C25 -49.1(5) . . . . ?
C8 C7 C26 C27 -175.6(4) . . . . ?
C6 C7 C26 C27 1.9(8) . . . . ?
C8 C7 C26 C31 1.5(4) . . . . ?
C6 C7 C26 C31 179.0(5) . . . . ?
C31 C26 C27 C28 1.3(5) . . . . ?
C7 C26 C27 C28 178.1(4) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C26 C27 C28 C36A 175.8(9) . . . . ?
C26 C27 C28 C36 -179.3(5) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C36A C28 C29 C30 -175.6(11) . . . . ?
C36 C28 C29 C30 178.6(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C28 C29 C30 C35 -178.6(4) . . . . ?
C29 C30 C31 C32 -177.3(3) . . . . ?
C35 C30 C31 C32 1.6(5) . . . . ?
C29 C30 C31 C26 1.8(5) . . . . ?
C35 C30 C31 C26 -179.4(3) . . . . ?
C27 C26 C31 C30 -2.5(5) . . . . ?
C7 C26 C31 C30 179.7(3) . . . . ?
C27 C26 C31 C32 176.7(3) . . . . ?
C7 C26 C31 C32 -1.1(4) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C26 C31 C32 C33 -179.6(3) . . . . ?
C30 C31 C32 C8 179.5(3) . . . . ?
C26 C31 C32 C8 0.3(4) . . . . ?
C9 C8 C32 C33 2.3(8) . . . . ?
C7 C8 C32 C33 -179.4(4) . . . . ?
C9 C8 C32 C31 -177.7(5) . . . . ?
C7 C8 C32 C31 0.7(4) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C8 C32 C33 C34 179.3(4) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C32 C33 C34 C40 -179.5(3) . . . . ?
C33 C34 C35 C30 0.4(5) . . . . ?
C40 C34 C35 C30 -179.3(3) . . . . ?
C31 C30 C35 C34 -1.5(5) . . . . ?
C29 C30 C35 C34 177.2(4) . . . . ?
C29 C28 C36 C38 69.2(7) . . . . ?
C27 C28 C36 C38 -110.9(6) . . . . ?
C29 C28 C36 C37 -172.1(6) . . . . ?
C27 C28 C36 C37 7.7(9) . . . . ?
C29 C28 C36 C39 -50.2(7) . . . . ?
C27 C28 C36 C39 129.6(5) . . . . ?
C29 C28 C36A C38A -1(2) . . . . ?
C27 C28 C36A C38A -176.0(12) . . . . ?
C29 C28 C36A C39A -121.0(12) . . . . ?
C27 C28 C36A C39A 64.2(14) . . . . ?
C29 C28 C36A C37A 114.7(13) . . . . ?
C27 C28 C36A C37A -60.0(15) . . . . ?
C35 C34 C40 C41 -6.0(5) . . . . ?
C33 C34 C40 C41 174.3(3) . . . . ?
C35 C34 C40 C43 114.0(4) . . . . ?
C33 C34 C40 C43 -65.8(4) . . . . ?
C35 C34 C40 C42 -125.5(4) . . . . ?
C33 C34 C40 C42 54.7(4) . . . . ?
C9 N2 B1 F1 58.4(4) . . . . ?
C6 N2 B1 F1 -121.2(3) . . . . ?
C9 N2 B1 F2 -65.6(4) . . . . ?
C6 N2 B1 F2 114.8(3) . . . . ?
C9 N2 B1 N1 176.9(3) . . . . ?
C6 N2 B1 N1 -2.7(4) . . . . ?
C1 N1 B1 F1 -61.0(4) . . . . ?
C4 N1 B1 F1 125.3(3) . . . . ?
C1 N1 B1 F2 60.1(4) . . . . ?
C4 N1 B1 F2 -113.5(3) . . . . ?
C1 N1 B1 N2 179.5(3) . . . . ?
C4 N1 B1 N2 5.8(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        bisANBODIPY-CN
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chlorobenzene/acetonitrile'
_chemical_properties_physical    Deliquescent
_exptl_crystal_preparation       Luminescent
